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Repository: mims-harvard/ATOMICA
Branch: main
Commit: bac8a1b3264c
Files: 128
Total size: 8.5 MB
Directory structure:
gitextract_erp639ca/
├── .gitignore
├── LICENSE
├── README.md
├── data/
│ └── example/
│ └── example_data/
│ ├── 2uxq.cif
│ ├── 3i5x.cif
│ ├── 4yaz.cif
│ ├── 5kl2.cif
│ ├── 6d1u.cif
│ ├── 6hrg.cif
│ └── 6llw.cif
├── environment.yml
├── pyproject.toml
├── src/
│ └── atomica/
│ ├── __init__.py
│ ├── data/
│ │ ├── README.md
│ │ ├── __init__.py
│ │ ├── converter/
│ │ │ ├── __init__.py
│ │ │ ├── atom_blocks_to_frag_blocks.py
│ │ │ ├── ligand_utils.py
│ │ │ ├── mol2_to_blocks.py
│ │ │ ├── pdb_lig_to_blocks.py
│ │ │ ├── pdb_to_list_blocks.py
│ │ │ └── sm_pdb_to_blocks.py
│ │ ├── dataset.py
│ │ ├── dataset_pretrain.py
│ │ ├── distributed_sampler.py
│ │ ├── get_torsion_mask.py
│ │ ├── mmap_dataset.py
│ │ ├── pdb_utils.py
│ │ ├── process_PeSTo_results.py
│ │ ├── process_QBioLiP_parallel.py
│ │ ├── process_csd.py
│ │ ├── process_pdbs.py
│ │ ├── tokenize_CSD.py
│ │ ├── tokenizer/
│ │ │ ├── __init__.py
│ │ │ ├── chem_utils.py
│ │ │ ├── mol_atom_match.py
│ │ │ ├── mol_bpe.py
│ │ │ ├── molecule.py
│ │ │ ├── singleton.py
│ │ │ └── tokenize_3d.py
│ │ └── torsion.py
│ ├── get_embeddings.py
│ ├── interaction_profiler/
│ │ ├── __init__.py
│ │ ├── detection.py
│ │ ├── interact_score.py
│ │ └── preparation.py
│ ├── models/
│ │ ├── __init__.py
│ │ ├── affinity_predictor.py
│ │ ├── atomica/
│ │ │ ├── __init__.py
│ │ │ ├── atomica.py
│ │ │ ├── encoder.py
│ │ │ └── utils.py
│ │ ├── classifier_model.py
│ │ ├── deprecated/
│ │ │ ├── DimeNet/
│ │ │ │ ├── dimenet.py
│ │ │ │ └── encoder.py
│ │ │ ├── EGNN/
│ │ │ │ ├── egnn.py
│ │ │ │ └── encoder.py
│ │ │ ├── GET/
│ │ │ │ ├── encoder.py
│ │ │ │ ├── model.py
│ │ │ │ ├── modules/
│ │ │ │ │ ├── get.py
│ │ │ │ │ ├── radial_basis.py
│ │ │ │ │ └── tools.py
│ │ │ │ └── pool_encoder.py
│ │ │ ├── SchNet/
│ │ │ │ ├── encoder.py
│ │ │ │ └── schnet.py
│ │ │ ├── TorchMD/
│ │ │ │ ├── encoder.py
│ │ │ │ ├── torchmd_et.py
│ │ │ │ └── utils.py
│ │ │ ├── __init__.py
│ │ │ ├── _binary_predictors.py
│ │ │ ├── _ddG_predictor.py
│ │ │ ├── get.py
│ │ │ ├── graph_classifier.py
│ │ │ ├── graph_multi_binary_classifier.py
│ │ │ └── graph_pair_classifier.py
│ │ ├── masking_model.py
│ │ ├── prediction_model.py
│ │ ├── pretrain_model.py
│ │ ├── prot_interface_model.py
│ │ └── tools.py
│ ├── train.py
│ ├── trainers/
│ │ ├── __init__.py
│ │ ├── abs_trainer.py
│ │ ├── affinity_trainer.py
│ │ ├── deprecated/
│ │ │ ├── EAB_trainer.py
│ │ │ ├── __init__.py
│ │ │ ├── binary_trainer.py
│ │ │ ├── ddG_trainer.py
│ │ │ ├── ec_trainer.py
│ │ │ ├── graph_classification_trainer.py
│ │ │ └── graph_pair_classification_trainer.py
│ │ ├── masking_trainer.py
│ │ ├── pretrain_trainer.py
│ │ └── prot_interface_trainer.py
│ └── utils/
│ ├── __init__.py
│ ├── logger.py
│ ├── losses.py
│ ├── nn_utils.py
│ ├── noise_transforms.py
│ ├── random_seed.py
│ ├── torus.py
│ └── visualize.py
├── tests/
│ ├── README.md
│ ├── __init__.py
│ └── test_import.py
└── tutorials/
├── 1_get_embeddings/
│ └── README.md
├── 2_atomica_ligand/
│ ├── ATOMICA_ligand_thresholds.json
│ ├── README.md
│ └── example_run_atomica_ligand.ipynb
├── 3_rna_structure_function/
│ ├── README.md
│ ├── multiclass_metrics.py
│ ├── multilabel_metrics.py
│ └── tutorial.py
├── 4_atomica_masif_benchmark/
│ ├── README.md
│ └── tutorial.py
├── 5_ppi_and_inhibitors/
│ ├── README.md
│ ├── paper.md
│ ├── prepare_data.py
│ ├── surface_sampler/
│ │ ├── __init__.py
│ │ ├── compute_surface_mesh.py
│ │ ├── extract_chain.py
│ │ ├── pdb_to_xyzrn.py
│ │ ├── sample_surface_points.py
│ │ └── surface_sampler.py
│ ├── tutorial_protein_peptide_inhibitors.py
│ └── tutorial_protein_protein_inhibitors.py
└── 6_interact_score/
├── README.md
└── example_run_interact_score.ipynb
================================================
FILE CONTENTS
================================================
================================================
FILE: .gitignore
================================================
__pycache__
*.txt
*.pt
*.png
*.pkl
*.svg
*.log
*.pdb
*.npy
*.ckpt
*.sh
*.fasta
*.gml
*.csv
*.tsv
*.gexf
*.yaml
*.sdf
*.parquet
baselines
datasets
pretrain
run_logs
testing_scripts
scripts
trainers/deprecated
models/deprecated
plip/
case_studies/_*
checkpoints
data/other
utils/_*
# Force include the specific file
!/data/tokenizer/vocabs/ps_vocab_300.txt
!/data/tokenizer/vocabs/ps_vocab_500.txt
# Other files
visualise_interactions.ipynb
data/example/test_example.ipynb
data/mmap_dataset.py
interaction_profiler/*
src/atomica.egg-info
third_party
# Internal planning files
PLAN.md
install.log
================================================
FILE: LICENSE
================================================
MIT License
Copyright (c) 2024 Artificial Intelligence for Medicine and Science @ Harvard
Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
in the Software without restriction, including without limitation the rights
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the Software is
furnished to do so, subject to the following conditions:
The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.
THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
SOFTWARE.
================================================
FILE: README.md
================================================
# Learning Universal Representations of Intermolecular Interactions
**Authors**
* Ada Fang
* Michael Desgagné
* Zaixi Zhang
* Andrew Zhou
* Joseph Loscalzo
* Bradley L. Pentelute
* Marinka Zitnik
[Preprint](https://www.biorxiv.org/content/10.1101/2025.04.02.646906) | [Project Website](https://zitniklab.hms.harvard.edu/projects/ATOMICA)
ATOMICA is a geometric AI model that learns universal representations of molecular interactions at an atomic scale. The model is pretrained on 2,037,972 molecular interaction interfaces from the Protein Data Bank and Cambridge Structural Database, this includes protein-small molecule, protein-ion, small molecule-small molecule, protein-protein, protein-peptide, protein-RNA, protein-DNA, and nucleic acid-small molecule complexes. Embeddings of ATOMICA can be generated with the open source model weights and code to be used for various downstream tasks. In the paper, we demonstrate the utility of ATOMICA embeddings for studying the human interfaceome network with ATOMICANets and for annotating ions and small molecules to proteins in the dark proteome.
## :rocket: Installation and Setup
ATOMICA requires PyTorch with CUDA support. Please refer to the installation instructions in [setup](https://github.com/mims-harvard/ATOMICA/tree/main/setup) which provides instructions for setting up with uv or mamba/conda.
## :zap: Quick Start
Generate embeddings from list of PDB files with ATOMICA model in just a few lines. See the tutorial at [tutorials/1_get_embeddings](https://github.com/mims-harvard/ATOMICA/tree/main/tutorials/1_get_embeddings) for more details.
## :star: Other setup
Optional steps, only required if you plan on training your own ATOMICA model.
### Download All Processed Datasets
The data for pretraining and downstream analyses is hosted at [Harvard Dataverse](https://doi.org/10.7910/DVN/4DUBJX).
We provide the following datasets:
* Processed CSD and QBioLiP (based on PDB) interaction complex graphs for pretraining
* Processed datasets for four RNAGlib benchmark tasks: RNA-GO, RNA-Ligand, RNA-Protein, RNA-Site
* Processed datasets for the MASIF-Ligand benchmark.
* Processed datasets for the PPI and orthosteric inhibitors analysis.
* Processed protein interfaces of dark proteome binding sites to ion and small molecules
### Download All Model Checkpoints
Model checkpoints are provided on [Hugging Face](https://huggingface.co/ada-f/ATOMICA). The following models are available:
* ATOMICA pretrained model
* Finetuned ATOMICA-Ligand prediction models for the following ligands:
* metal ions: Ca, Co, Cu, Fe, K, Mg, Mn, Na, Zn
* small molecules: ADP, ATP, GTP, GDP, FAD, NAD, NAP, NDP, HEM, HEC, CIT, CLA
* Finetuned MaSIF-ligand pocket classification models (5 seeds) — protein pocket classification across 7 small-molecule ligands (ADP, CoA, FAD, heme, NAD, NAP, SAM)
* Finetuned RNAglib prediction models (5 seeds each) for four RNA structure-function tasks:
* `rna_go` — RNA Gene Ontology term prediction (multi-label)
* `rna_ligand` — RNA pocket ligand classification (multi-class)
* `rna_protein` — RNA residue protein-binding prediction (binary)
* `rna_site` — RNA residue small-molecule-binding prediction (binary)
### Training / Finetuning your own ATOMICA model
Training scripts for pretraining ATOMICA and finetuning ATOMICA-Interface and ATOMICA-Ligand are provided in `scripts/`.
## :seedling: Tutorials
### Get embeddings from ATOMICA model
Refer to the tutorial at `tutorials/1_get_embeddings` for more details.
### Inference with ATOMICA-Ligand
Refer to the jupyter notebook at `tutorials/2_atomica_ligand` for an example of how to use the model for dark proteome ligand predictions.
### RNA structure-function prediction (RNAglib benchmarks)
Refer to `tutorials/3_rna_structure_function` for reproducing the ATOMICA paper results on four RNAglib benchmarks (RNA-GO, RNA-Ligand, RNA-Protein, RNA-Site) using the finetuned checkpoints.
### MaSIF-Ligand benchmark
Refer to `tutorials/4_atomica_masif_benchmark` for the protein pocket classification benchmark across 7 small-molecule ligands, using the finetuned checkpoints.
### PPI and orthosteric inhibitors
Refer to `tutorials/5_ppi_and_inhibitors` for comparing ATOMICA embeddings of orthosteric PPI inhibitors against embeddings of the native protein-protein / protein-peptide complexes they inhibit (2P2IDB).
### InteractScore: per-residue importance at an interface
Refer to the jupyter notebook at `tutorials/6_interact_score` for computing per-residue InteractScores at a protein-ligand interface via masked-embedding cosine similarity.
## :bulb: Questions
For questions, please leave a GitHub issue or contact Ada Fang at <ada_fang@g.harvard.edu>.
## :balance_scale: License
The code in this package is licensed under the MIT License.
## :scroll: Citation
If you use ATOMICA in your research, please cite the following [preprint](https://www.biorxiv.org/content/10.1101/2025.04.02.646906v1):
```
@article{fang2025atomica,
title={Learning Universal Representations of Intermolecular Interactions with ATOMICA},
author={Fang, Ada and Desgagné, Michael and Zhang, Zaixi and Zhou, Andrew and Loscalzo, Joseph, and Pentelute, Bradley L and Zitnik, Marinka},
journal={In Review},
url={https://www.biorxiv.org/content/10.1101/2025.04.02.646906},
year={2025}
}
```
================================================
FILE: data/example/example_data/2uxq.cif
================================================
data_2UXQ
#
_entry.id 2UXQ
#
_audit_conform.dict_name mmcif_pdbx.dic
_audit_conform.dict_version 5.382
_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic
#
loop_
_database_2.database_id
_database_2.database_code
_database_2.pdbx_database_accession
_database_2.pdbx_DOI
PDB 2UXQ pdb_00002uxq 10.2210/pdb2uxq/pdb
PDBE EBI-32123 ? ?
WWPDB D_1290032123 ? ?
#
_pdbx_database_related.db_name PDB
_pdbx_database_related.db_id 2UXR
_pdbx_database_related.content_type unspecified
_pdbx_database_related.details
'COMPLEX WITH ISOCITRATE AND THE PROTEIN ISOCITRATE DEHYDROGENASE FROM THE PSYCHROPHILIC BACTERIUM DESULFOTALEA PSYCHROPHILA'
#
_pdbx_database_status.status_code REL
_pdbx_database_status.entry_id 2UXQ
_pdbx_database_status.deposit_site PDBE
_pdbx_database_status.process_site PDBE
_pdbx_database_status.SG_entry .
_pdbx_database_status.recvd_initial_deposition_date 2007-03-29
_pdbx_database_status.pdb_format_compatible Y
_pdbx_database_status.status_code_sf REL
_pdbx_database_status.status_code_mr ?
_pdbx_database_status.status_code_cs ?
_pdbx_database_status.methods_development_category ?
_pdbx_database_status.status_code_nmr_data ?
#
loop_
_audit_author.name
_audit_author.pdbx_ordinal
'Fedoy, A.-E.' 1
'Yang, N.' 2
'Martinez, A.' 3
'Leiros, H.-K.S.' 4
'Steen, I.H.' 5
#
_citation.id primary
_citation.title
;Structural and Functional Properties of Isocitrate Dehydrogenase from the Psychrophilic Bacterium Desulfotalea Psychrophila Reveal a Cold -Active Enzyme with an Unusual High Thermal
;
_citation.journal_abbrev J.Mol.Biol.
_citation.journal_volume 372
_citation.page_first 130
_citation.page_last ?
_citation.year 2007
_citation.journal_id_ASTM JMOBAK
_citation.country UK
_citation.journal_id_ISSN 0022-2836
_citation.journal_id_CSD 0070
_citation.book_publisher ?
_citation.pdbx_database_id_PubMed 17632124
_citation.pdbx_database_id_DOI 10.1016/J.JMB.2007.06.040
#
loop_
_citation_author.citation_id
_citation_author.name
_citation_author.ordinal
_citation_author.identifier_ORCID
primary 'Fedoy, A.-E.' 1 ?
primary 'Yang, N.' 2 ?
primary 'Martinez, A.' 3 ?
primary 'Leiros, H.-K.S.' 4 ?
primary 'Steen, I.H.' 5 ?
#
_cell.entry_id 2UXQ
_cell.length_a 59.324
_cell.length_b 73.279
_cell.length_c 126.413
_cell.angle_alpha 98.90
_cell.angle_beta 98.98
_cell.angle_gamma 113.88
_cell.Z_PDB 4
_cell.pdbx_unique_axis ?
#
_symmetry.entry_id 2UXQ
_symmetry.space_group_name_H-M 'P 1'
_symmetry.pdbx_full_space_group_name_H-M ?
_symmetry.cell_setting ?
_symmetry.Int_Tables_number 1
#
loop_
_entity.id
_entity.type
_entity.src_method
_entity.pdbx_description
_entity.formula_weight
_entity.pdbx_number_of_molecules
_entity.pdbx_ec
_entity.pdbx_mutation
_entity.pdbx_fragment
_entity.details
1 polymer man 'ISOCITRATE DEHYDROGENASE NATIVE' 45649.129 4 ? ? ? ?
2 non-polymer syn GLYCEROL 92.094 10 ? ? ? ?
3 non-polymer syn 'SULFATE ION' 96.063 10 ? ? ? ?
4 non-polymer syn 'MAGNESIUM ION' 24.305 1 ? ? ? ?
5 non-polymer syn 'DI(HYDROXYETHYL)ETHER' 106.120 5 ? ? ? ?
6 water nat water 18.015 1883 ? ? ? ?
#
_entity_poly.entity_id 1
_entity_poly.type 'polypeptide(L)'
_entity_poly.nstd_linkage no
_entity_poly.nstd_monomer no
_entity_poly.pdbx_seq_one_letter_code
;MKIQMKTPLVELDGDEMTRVLWPLIKDKLLLPFIDLQTEYYDLGIEERDRTNDQITIDAAEAIKKYGVGVKNATITPNQD
RVEEYGLKEQWKSPNATVRAMLDGTVFRKPIMVKNIKPSVRSWQKPIVVGRHAYGDFYKNAEIFAEAGGKLEIVVTDKNG
KETRQTIMEVDEPAIVQGIHNTVASIGHFARACFEYSLDQKIDCWFATKDTISKQYDQRFKIIFEEIFAQEYKEKFAAAG
IEYFYTLIDDVVARMMKTEGGMLWACKNYDGDVMSDMVASAFGSLAMMSSVLVSPYGYFEYEAAHGTVQRHYYQHLKGER
TSTNPVALIYAWTGALRKRGELDGTPDLCAFCDSLEAITIECIESGYMTGDLARICEPAAIKVLDSIEFIDELGKRLQQL
NK
;
_entity_poly.pdbx_seq_one_letter_code_can
;MKIQMKTPLVELDGDEMTRVLWPLIKDKLLLPFIDLQTEYYDLGIEERDRTNDQITIDAAEAIKKYGVGVKNATITPNQD
RVEEYGLKEQWKSPNATVRAMLDGTVFRKPIMVKNIKPSVRSWQKPIVVGRHAYGDFYKNAEIFAEAGGKLEIVVTDKNG
KETRQTIMEVDEPAIVQGIHNTVASIGHFARACFEYSLDQKIDCWFATKDTISKQYDQRFKIIFEEIFAQEYKEKFAAAG
IEYFYTLIDDVVARMMKTEGGMLWACKNYDGDVMSDMVASAFGSLAMMSSVLVSPYGYFEYEAAHGTVQRHYYQHLKGER
TSTNPVALIYAWTGALRKRGELDGTPDLCAFCDSLEAITIECIESGYMTGDLARICEPAAIKVLDSIEFIDELGKRLQQL
NK
;
_entity_poly.pdbx_strand_id A,B,C,D
_entity_poly.pdbx_target_identifier ?
#
loop_
_entity_poly_seq.entity_id
_entity_poly_seq.num
_entity_poly_seq.mon_id
_entity_poly_seq.hetero
1 1 MET n
1 2 LYS n
1 3 ILE n
1 4 GLN n
1 5 MET n
1 6 LYS n
1 7 THR n
1 8 PRO n
1 9 LEU n
1 10 VAL n
1 11 GLU n
1 12 LEU n
1 13 ASP n
1 14 GLY n
1 15 ASP n
1 16 GLU n
1 17 MET n
1 18 THR n
1 19 ARG n
1 20 VAL n
1 21 LEU n
1 22 TRP n
1 23 PRO n
1 24 LEU n
1 25 ILE n
1 26 LYS n
1 27 ASP n
1 28 LYS n
1 29 LEU n
1 30 LEU n
1 31 LEU n
1 32 PRO n
1 33 PHE n
1 34 ILE n
1 35 ASP n
1 36 LEU n
1 37 GLN n
1 38 THR n
1 39 GLU n
1 40 TYR n
1 41 TYR n
1 42 ASP n
1 43 LEU n
1 44 GLY n
1 45 ILE n
1 46 GLU n
1 47 GLU n
1 48 ARG n
1 49 ASP n
1 50 ARG n
1 51 THR n
1 52 ASN n
1 53 ASP n
1 54 GLN n
1 55 ILE n
1 56 THR n
1 57 ILE n
1 58 ASP n
1 59 ALA n
1 60 ALA n
1 61 GLU n
1 62 ALA n
1 63 ILE n
1 64 LYS n
1 65 LYS n
1 66 TYR n
1 67 GLY n
1 68 VAL n
1 69 GLY n
1 70 VAL n
1 71 LYS n
1 72 ASN n
1 73 ALA n
1 74 THR n
1 75 ILE n
1 76 THR n
1 77 PRO n
1 78 ASN n
1 79 GLN n
1 80 ASP n
1 81 ARG n
1 82 VAL n
1 83 GLU n
1 84 GLU n
1 85 TYR n
1 86 GLY n
1 87 LEU n
1 88 LYS n
1 89 GLU n
1 90 GLN n
1 91 TRP n
1 92 LYS n
1 93 SER n
1 94 PRO n
1 95 ASN n
1 96 ALA n
1 97 THR n
1 98 VAL n
1 99 ARG n
1 100 ALA n
1 101 MET n
1 102 LEU n
1 103 ASP n
1 104 GLY n
1 105 THR n
1 106 VAL n
1 107 PHE n
1 108 ARG n
1 109 LYS n
1 110 PRO n
1 111 ILE n
1 112 MET n
1 113 VAL n
1 114 LYS n
1 115 ASN n
1 116 ILE n
1 117 LYS n
1 118 PRO n
1 119 SER n
1 120 VAL n
1 121 ARG n
1 122 SER n
1 123 TRP n
1 124 GLN n
1 125 LYS n
1 126 PRO n
1 127 ILE n
1 128 VAL n
1 129 VAL n
1 130 GLY n
1 131 ARG n
1 132 HIS n
1 133 ALA n
1 134 TYR n
1 135 GLY n
1 136 ASP n
1 137 PHE n
1 138 TYR n
1 139 LYS n
1 140 ASN n
1 141 ALA n
1 142 GLU n
1 143 ILE n
1 144 PHE n
1 145 ALA n
1 146 GLU n
1 147 ALA n
1 148 GLY n
1 149 GLY n
1 150 LYS n
1 151 LEU n
1 152 GLU n
1 153 ILE n
1 154 VAL n
1 155 VAL n
1 156 THR n
1 157 ASP n
1 158 LYS n
1 159 ASN n
1 160 GLY n
1 161 LYS n
1 162 GLU n
1 163 THR n
1 164 ARG n
1 165 GLN n
1 166 THR n
1 167 ILE n
1 168 MET n
1 169 GLU n
1 170 VAL n
1 171 ASP n
1 172 GLU n
1 173 PRO n
1 174 ALA n
1 175 ILE n
1 176 VAL n
1 177 GLN n
1 178 GLY n
1 179 ILE n
1 180 HIS n
1 181 ASN n
1 182 THR n
1 183 VAL n
1 184 ALA n
1 185 SER n
1 186 ILE n
1 187 GLY n
1 188 HIS n
1 189 PHE n
1 190 ALA n
1 191 ARG n
1 192 ALA n
1 193 CYS n
1 194 PHE n
1 195 GLU n
1 196 TYR n
1 197 SER n
1 198 LEU n
1 199 ASP n
1 200 GLN n
1 201 LYS n
1 202 ILE n
1 203 ASP n
1 204 CYS n
1 205 TRP n
1 206 PHE n
1 207 ALA n
1 208 THR n
1 209 LYS n
1 210 ASP n
1 211 THR n
1 212 ILE n
1 213 SER n
1 214 LYS n
1 215 GLN n
1 216 TYR n
1 217 ASP n
1 218 GLN n
1 219 ARG n
1 220 PHE n
1 221 LYS n
1 222 ILE n
1 223 ILE n
1 224 PHE n
1 225 GLU n
1 226 GLU n
1 227 ILE n
1 228 PHE n
1 229 ALA n
1 230 GLN n
1 231 GLU n
1 232 TYR n
1 233 LYS n
1 234 GLU n
1 235 LYS n
1 236 PHE n
1 237 ALA n
1 238 ALA n
1 239 ALA n
1 240 GLY n
1 241 ILE n
1 242 GLU n
1 243 TYR n
1 244 PHE n
1 245 TYR n
1 246 THR n
1 247 LEU n
1 248 ILE n
1 249 ASP n
1 250 ASP n
1 251 VAL n
1 252 VAL n
1 253 ALA n
1 254 ARG n
1 255 MET n
1 256 MET n
1 257 LYS n
1 258 THR n
1 259 GLU n
1 260 GLY n
1 261 GLY n
1 262 MET n
1 263 LEU n
1 264 TRP n
1 265 ALA n
1 266 CYS n
1 267 LYS n
1 268 ASN n
1 269 TYR n
1 270 ASP n
1 271 GLY n
1 272 ASP n
1 273 VAL n
1 274 MET n
1 275 SER n
1 276 ASP n
1 277 MET n
1 278 VAL n
1 279 ALA n
1 280 SER n
1 281 ALA n
1 282 PHE n
1 283 GLY n
1 284 SER n
1 285 LEU n
1 286 ALA n
1 287 MET n
1 288 MET n
1 289 SER n
1 290 SER n
1 291 VAL n
1 292 LEU n
1 293 VAL n
1 294 SER n
1 295 PRO n
1 296 TYR n
1 297 GLY n
1 298 TYR n
1 299 PHE n
1 300 GLU n
1 301 TYR n
1 302 GLU n
1 303 ALA n
1 304 ALA n
1 305 HIS n
1 306 GLY n
1 307 THR n
1 308 VAL n
1 309 GLN n
1 310 ARG n
1 311 HIS n
1 312 TYR n
1 313 TYR n
1 314 GLN n
1 315 HIS n
1 316 LEU n
1 317 LYS n
1 318 GLY n
1 319 GLU n
1 320 ARG n
1 321 THR n
1 322 SER n
1 323 THR n
1 324 ASN n
1 325 PRO n
1 326 VAL n
1 327 ALA n
1 328 LEU n
1 329 ILE n
1 330 TYR n
1 331 ALA n
1 332 TRP n
1 333 THR n
1 334 GLY n
1 335 ALA n
1 336 LEU n
1 337 ARG n
1 338 LYS n
1 339 ARG n
1 340 GLY n
1 341 GLU n
1 342 LEU n
1 343 ASP n
1 344 GLY n
1 345 THR n
1 346 PRO n
1 347 ASP n
1 348 LEU n
1 349 CYS n
1 350 ALA n
1 351 PHE n
1 352 CYS n
1 353 ASP n
1 354 SER n
1 355 LEU n
1 356 GLU n
1 357 ALA n
1 358 ILE n
1 359 THR n
1 360 ILE n
1 361 GLU n
1 362 CYS n
1 363 ILE n
1 364 GLU n
1 365 SER n
1 366 GLY n
1 367 TYR n
1 368 MET n
1 369 THR n
1 370 GLY n
1 371 ASP n
1 372 LEU n
1 373 ALA n
1 374 ARG n
1 375 ILE n
1 376 CYS n
1 377 GLU n
1 378 PRO n
1 379 ALA n
1 380 ALA n
1 381 ILE n
1 382 LYS n
1 383 VAL n
1 384 LEU n
1 385 ASP n
1 386 SER n
1 387 ILE n
1 388 GLU n
1 389 PHE n
1 390 ILE n
1 391 ASP n
1 392 GLU n
1 393 LEU n
1 394 GLY n
1 395 LYS n
1 396 ARG n
1 397 LEU n
1 398 GLN n
1 399 GLN n
1 400 LEU n
1 401 ASN n
1 402 LYS n
#
_entity_src_gen.entity_id 1
_entity_src_gen.pdbx_src_id 1
_entity_src_gen.pdbx_alt_source_flag sample
_entity_src_gen.pdbx_seq_type ?
_entity_src_gen.pdbx_beg_seq_num ?
_entity_src_gen.pdbx_end_seq_num ?
_entity_src_gen.gene_src_common_name ?
_entity_src_gen.gene_src_genus ?
_entity_src_gen.pdbx_gene_src_gene ?
_entity_src_gen.gene_src_species ?
_entity_src_gen.gene_src_strain ?
_entity_src_gen.gene_src_tissue ?
_entity_src_gen.gene_src_tissue_fraction ?
_entity_src_gen.gene_src_details ?
_entity_src_gen.pdbx_gene_src_fragment ?
_entity_src_gen.pdbx_gene_src_scientific_name 'DESULFOTALEA PSYCHROPHILA'
_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 84980
_entity_src_gen.pdbx_gene_src_variant ?
_entity_src_gen.pdbx_gene_src_cell_line ?
_entity_src_gen.pdbx_gene_src_atcc ?
_entity_src_gen.pdbx_gene_src_organ ?
_entity_src_gen.pdbx_gene_src_organelle ?
_entity_src_gen.pdbx_gene_src_cell ?
_entity_src_gen.pdbx_gene_src_cellular_location ?
_entity_src_gen.host_org_common_name ?
_entity_src_gen.pdbx_host_org_scientific_name 'ESCHERICHIA COLI'
_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 562
_entity_src_gen.host_org_genus ?
_entity_src_gen.pdbx_host_org_gene ?
_entity_src_gen.pdbx_host_org_organ ?
_entity_src_gen.host_org_species ?
_entity_src_gen.pdbx_host_org_tissue ?
_entity_src_gen.pdbx_host_org_tissue_fraction ?
_entity_src_gen.pdbx_host_org_strain ?
_entity_src_gen.pdbx_host_org_variant ?
_entity_src_gen.pdbx_host_org_cell_line ?
_entity_src_gen.pdbx_host_org_atcc ?
_entity_src_gen.pdbx_host_org_culture_collection ?
_entity_src_gen.pdbx_host_org_cell ?
_entity_src_gen.pdbx_host_org_organelle ?
_entity_src_gen.pdbx_host_org_cellular_location ?
_entity_src_gen.pdbx_host_org_vector_type ?
_entity_src_gen.pdbx_host_org_vector ?
_entity_src_gen.host_org_details ?
_entity_src_gen.expression_system_id ?
_entity_src_gen.plasmid_name ?
_entity_src_gen.plasmid_details ?
_entity_src_gen.pdbx_description ?
#
_struct_ref.id 1
_struct_ref.db_name UNP
_struct_ref.db_code Q6AQ66_DESPS
_struct_ref.entity_id 1
_struct_ref.pdbx_seq_one_letter_code ?
_struct_ref.pdbx_align_begin ?
_struct_ref.pdbx_db_accession Q6AQ66
_struct_ref.pdbx_db_isoform ?
#
loop_
_struct_ref_seq.align_id
_struct_ref_seq.ref_id
_struct_ref_seq.pdbx_PDB_id_code
_struct_ref_seq.pdbx_strand_id
_struct_ref_seq.seq_align_beg
_struct_ref_seq.pdbx_seq_align_beg_ins_code
_struct_ref_seq.seq_align_end
_struct_ref_seq.pdbx_seq_align_end_ins_code
_struct_ref_seq.pdbx_db_accession
_struct_ref_seq.db_align_beg
_struct_ref_seq.pdbx_db_align_beg_ins_code
_struct_ref_seq.db_align_end
_struct_ref_seq.pdbx_db_align_end_ins_code
_struct_ref_seq.pdbx_auth_seq_align_beg
_struct_ref_seq.pdbx_auth_seq_align_end
1 1 2UXQ A 1 ? 402 ? Q6AQ66 1 ? 402 ? 1 402
2 1 2UXQ B 1 ? 402 ? Q6AQ66 1 ? 402 ? 1 402
3 1 2UXQ C 1 ? 402 ? Q6AQ66 1 ? 402 ? 1 402
4 1 2UXQ D 1 ? 402 ? Q6AQ66 1 ? 402 ? 1 402
#
loop_
_chem_comp.id
_chem_comp.type
_chem_comp.mon_nstd_flag
_chem_comp.name
_chem_comp.pdbx_synonyms
_chem_comp.formula
_chem_comp.formula_weight
ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093
ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.209
ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118
ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103
CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.158
GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144
GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129
GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067
GOL non-polymer . GLYCEROL 'GLYCERIN; PROPANE-1,2,3-TRIOL' 'C3 H8 O3' 92.094
HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162
HOH non-polymer . WATER ? 'H2 O' 18.015
ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173
LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173
LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195
MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211
MG non-polymer . 'MAGNESIUM ION' ? 'Mg 2' 24.305
PEG non-polymer . 'DI(HYDROXYETHYL)ETHER' ? 'C4 H10 O3' 106.120
PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189
PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130
SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093
SO4 non-polymer . 'SULFATE ION' ? 'O4 S -2' 96.063
THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119
TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.225
TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189
VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146
#
_exptl.entry_id 2UXQ
_exptl.method 'X-RAY DIFFRACTION'
_exptl.crystals_number 1
#
_exptl_crystal.id 1
_exptl_crystal.density_meas ?
_exptl_crystal.density_Matthews 2.6
_exptl_crystal.density_percent_sol 54
_exptl_crystal.description NONE
#
_exptl_crystal_grow.crystal_id 1
_exptl_crystal_grow.method ?
_exptl_crystal_grow.temp ?
_exptl_crystal_grow.temp_details ?
_exptl_crystal_grow.pH 7.4
_exptl_crystal_grow.pdbx_pH_range ?
_exptl_crystal_grow.pdbx_details '100 MM TRIS/HCL BUFFER PH 7.4, 1.7-1.9 M AMMONIUM SULPHATE, 2% PEG 400, 60 MM MGSO4'
#
_diffrn.id 1
_diffrn.ambient_temp 100
_diffrn.ambient_temp_details ?
_diffrn.crystal_id 1
#
_diffrn_detector.diffrn_id 1
_diffrn_detector.detector CCD
_diffrn_detector.type 'ADSC CCD'
_diffrn_detector.pdbx_collection_date ?
_diffrn_detector.details MIRRORS
#
_diffrn_radiation.diffrn_id 1
_diffrn_radiation.wavelength_id 1
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M
_diffrn_radiation.monochromator ?
_diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH'
_diffrn_radiation.pdbx_scattering_type x-ray
#
_diffrn_radiation_wavelength.id 1
_diffrn_radiation_wavelength.wavelength 0.933
_diffrn_radiation_wavelength.wt 1.0
#
_diffrn_source.diffrn_id 1
_diffrn_source.source SYNCHROTRON
_diffrn_source.type 'ESRF BEAMLINE ID14-2'
_diffrn_source.pdbx_synchrotron_site ESRF
_diffrn_source.pdbx_synchrotron_beamline ID14-2
_diffrn_source.pdbx_wavelength 0.933
_diffrn_source.pdbx_wavelength_list ?
#
_reflns.pdbx_diffrn_id 1
_reflns.pdbx_ordinal 1
_reflns.entry_id 2UXQ
_reflns.observed_criterion_sigma_I 0.0
_reflns.observed_criterion_sigma_F ?
_reflns.d_resolution_low 55.00
_reflns.d_resolution_high 1.75
_reflns.number_obs 162467
_reflns.number_all ?
_reflns.percent_possible_obs 86.3
_reflns.pdbx_Rmerge_I_obs 0.05
_reflns.pdbx_Rsym_value ?
_reflns.pdbx_netI_over_sigmaI 9.90
_reflns.B_iso_Wilson_estimate 19.20
_reflns.pdbx_redundancy 2.1
#
_reflns_shell.pdbx_diffrn_id 1
_reflns_shell.pdbx_ordinal 1
_reflns_shell.d_res_high 1.75
_reflns_shell.d_res_low 1.84
_reflns_shell.percent_possible_all 45.7
_reflns_shell.Rmerge_I_obs 0.28
_reflns_shell.pdbx_Rsym_value ?
_reflns_shell.meanI_over_sigI_obs 2.60
_reflns_shell.pdbx_redundancy 2.1
#
_refine.pdbx_refine_id 'X-RAY DIFFRACTION'
_refine.entry_id 2UXQ
_refine.pdbx_diffrn_id 1
_refine.pdbx_TLS_residual_ADP_flag ?
_refine.ls_number_reflns_obs 159104
_refine.ls_number_reflns_all ?
_refine.pdbx_ls_sigma_I ?
_refine.pdbx_ls_sigma_F ?
_refine.pdbx_data_cutoff_high_absF ?
_refine.pdbx_data_cutoff_low_absF ?
_refine.pdbx_data_cutoff_high_rms_absF ?
_refine.ls_d_res_low 20.00
_refine.ls_d_res_high 1.75
_refine.ls_percent_reflns_obs 86.3
_refine.ls_R_factor_obs 0.146
_refine.ls_R_factor_all ?
_refine.ls_R_factor_R_work 0.146
_refine.ls_R_factor_R_free 0.189
_refine.ls_R_factor_R_free_error ?
_refine.ls_R_factor_R_free_error_details ?
_refine.ls_percent_reflns_R_free 2.000
_refine.ls_number_reflns_R_free 3240
_refine.ls_number_parameters ?
_refine.ls_number_restraints ?
_refine.occupancy_min ?
_refine.occupancy_max ?
_refine.correlation_coeff_Fo_to_Fc 0.967
_refine.correlation_coeff_Fo_to_Fc_free 0.945
_refine.B_iso_mean 15.57
_refine.aniso_B[1][1] -0.09000
_refine.aniso_B[2][2] -0.02000
_refine.aniso_B[3][3] 0.06000
_refine.aniso_B[1][2] -0.07000
_refine.aniso_B[1][3] -0.01000
_refine.aniso_B[2][3] 0.05000
_refine.solvent_model_details MASK
_refine.solvent_model_param_ksol ?
_refine.solvent_model_param_bsol ?
_refine.pdbx_solvent_vdw_probe_radii 1.20
_refine.pdbx_solvent_ion_probe_radii 0.80
_refine.pdbx_solvent_shrinkage_radii 0.80
_refine.pdbx_ls_cross_valid_method THROUGHOUT
_refine.details 'HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.'
_refine.pdbx_starting_model 'PDB ENTRY 1LWD'
_refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT'
_refine.pdbx_isotropic_thermal_model ?
_refine.pdbx_stereochemistry_target_values 'MAXIMUM LIKELIHOOD'
_refine.pdbx_stereochem_target_val_spec_case ?
_refine.pdbx_R_Free_selection_details RANDOM
_refine.pdbx_overall_ESU_R 0.104
_refine.pdbx_overall_ESU_R_Free 0.107
_refine.overall_SU_ML 0.066
_refine.pdbx_overall_phase_error ?
_refine.overall_SU_B 2.009
_refine.overall_SU_R_Cruickshank_DPI ?
_refine.pdbx_overall_SU_R_free_Cruickshank_DPI ?
_refine.pdbx_overall_SU_R_Blow_DPI ?
_refine.pdbx_overall_SU_R_free_Blow_DPI ?
#
_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION'
_refine_hist.cycle_id LAST
_refine_hist.pdbx_number_atoms_protein 12799
_refine_hist.pdbx_number_atoms_nucleic_acid 0
_refine_hist.pdbx_number_atoms_ligand 146
_refine_hist.number_atoms_solvent 1883
_refine_hist.number_atoms_total 14828
_refine_hist.d_res_high 1.75
_refine_hist.d_res_low 20.00
#
loop_
_refine_ls_restr.type
_refine_ls_restr.dev_ideal
_refine_ls_restr.dev_ideal_target
_refine_ls_restr.weight
_refine_ls_restr.number
_refine_ls_restr.pdbx_refine_id
_refine_ls_restr.pdbx_restraint_function
r_bond_refined_d 0.019 0.022 ? 13162 'X-RAY DIFFRACTION' ?
r_bond_other_d 0.002 0.020 ? 11947 'X-RAY DIFFRACTION' ?
r_angle_refined_deg 1.638 1.963 ? 17779 'X-RAY DIFFRACTION' ?
r_angle_other_deg 0.893 3.000 ? 27718 'X-RAY DIFFRACTION' ?
r_dihedral_angle_1_deg 6.441 5.000 ? 1637 'X-RAY DIFFRACTION' ?
r_dihedral_angle_2_deg 37.220 24.350 ? 577 'X-RAY DIFFRACTION' ?
r_dihedral_angle_3_deg 12.806 15.000 ? 2263 'X-RAY DIFFRACTION' ?
r_dihedral_angle_4_deg 18.658 15.000 ? 70 'X-RAY DIFFRACTION' ?
r_chiral_restr 0.102 0.200 ? 1954 'X-RAY DIFFRACTION' ?
r_gen_planes_refined 0.007 0.020 ? 14572 'X-RAY DIFFRACTION' ?
r_gen_planes_other 0.001 0.020 ? 2660 'X-RAY DIFFRACTION' ?
r_nbd_refined 0.214 0.200 ? 2707 'X-RAY DIFFRACTION' ?
r_nbd_other 0.185 0.200 ? 12371 'X-RAY DIFFRACTION' ?
r_nbtor_refined 0.176 0.200 ? 6390 'X-RAY DIFFRACTION' ?
r_nbtor_other 0.086 0.200 ? 7064 'X-RAY DIFFRACTION' ?
r_xyhbond_nbd_refined 0.187 0.200 ? 1438 'X-RAY DIFFRACTION' ?
r_xyhbond_nbd_other ? ? ? ? 'X-RAY DIFFRACTION' ?
r_metal_ion_refined ? ? ? ? 'X-RAY DIFFRACTION' ?
r_metal_ion_other ? ? ? ? 'X-RAY DIFFRACTION' ?
r_symmetry_vdw_refined 0.132 0.200 ? 6 'X-RAY DIFFRACTION' ?
r_symmetry_vdw_other 0.262 0.200 ? 45 'X-RAY DIFFRACTION' ?
r_symmetry_hbond_refined 0.199 0.200 ? 37 'X-RAY DIFFRACTION' ?
r_symmetry_hbond_other ? ? ? ? 'X-RAY DIFFRACTION' ?
r_symmetry_metal_ion_refined ? ? ? ? 'X-RAY DIFFRACTION' ?
r_symmetry_metal_ion_other ? ? ? ? 'X-RAY DIFFRACTION' ?
r_mcbond_it 1.220 1.500 ? 10553 'X-RAY DIFFRACTION' ?
r_mcbond_other ? ? ? ? 'X-RAY DIFFRACTION' ?
r_mcangle_it 1.408 2.000 ? 13040 'X-RAY DIFFRACTION' ?
r_mcangle_other ? ? ? ? 'X-RAY DIFFRACTION' ?
r_scbond_it 2.474 3.000 ? 6003 'X-RAY DIFFRACTION' ?
r_scbond_other ? ? ? ? 'X-RAY DIFFRACTION' ?
r_scangle_it 3.292 4.500 ? 4739 'X-RAY DIFFRACTION' ?
r_scangle_other ? ? ? ? 'X-RAY DIFFRACTION' ?
r_long_range_B_refined ? ? ? ? 'X-RAY DIFFRACTION' ?
r_long_range_B_other ? ? ? ? 'X-RAY DIFFRACTION' ?
r_rigid_bond_restr ? ? ? ? 'X-RAY DIFFRACTION' ?
r_sphericity_free ? ? ? ? 'X-RAY DIFFRACTION' ?
r_sphericity_bonded ? ? ? ? 'X-RAY DIFFRACTION' ?
#
_refine_ls_shell.pdbx_refine_id 'X-RAY DIFFRACTION'
_refine_ls_shell.pdbx_total_number_of_bins_used 20
_refine_ls_shell.d_res_high 1.75
_refine_ls_shell.d_res_low 1.79
_refine_ls_shell.number_reflns_R_work 5593
_refine_ls_shell.R_factor_R_work 0.2200
_refine_ls_shell.percent_reflns_obs ?
_refine_ls_shell.R_factor_R_free 0.2900
_refine_ls_shell.R_factor_R_free_error ?
_refine_ls_shell.percent_reflns_R_free ?
_refine_ls_shell.number_reflns_R_free 129
_refine_ls_shell.number_reflns_all ?
_refine_ls_shell.R_factor_all ?
#
_struct.entry_id 2UXQ
_struct.title
;Isocitrate dehydrogenase from the psychrophilic bacterium Desulfotalea psychrophila: biochemical properties and crystal structure analysis
;
_struct.pdbx_model_details ?
_struct.pdbx_CASP_flag ?
_struct.pdbx_model_type_details ?
#
_struct_keywords.entry_id 2UXQ
_struct_keywords.pdbx_keywords OXIDOREDUCTASE
_struct_keywords.text 'PSYCHROPHILIC, COLD ADAPTATION, THERMAL STABILITY, ISOCITRATE DEHYDROGENASE, OXIDOREDUCTASE'
#
loop_
_struct_asym.id
_struct_asym.pdbx_blank_PDB_chainid_flag
_struct_asym.pdbx_modified
_struct_asym.entity_id
_struct_asym.details
A N N 1 ?
B N N 1 ?
C N N 1 ?
D N N 1 ?
E N N 2 ?
F N N 2 ?
G N N 2 ?
H N N 3 ?
I N N 4 ?
J N N 5 ?
K N N 2 ?
L N N 3 ?
M N N 3 ?
N N N 3 ?
O N N 3 ?
P N N 3 ?
Q N N 5 ?
R N N 5 ?
S N N 2 ?
T N N 2 ?
U N N 2 ?
V N N 3 ?
W N N 3 ?
X N N 5 ?
Y N N 5 ?
Z N N 2 ?
AA N N 2 ?
BA N N 2 ?
CA N N 3 ?
DA N N 3 ?
EA N N 6 ?
FA N N 6 ?
GA N N 6 ?
HA N N 6 ?
#
_struct_biol.id 1
#
loop_
_struct_conf.conf_type_id
_struct_conf.id
_struct_conf.pdbx_PDB_helix_id
_struct_conf.beg_label_comp_id
_struct_conf.beg_label_asym_id
_struct_conf.beg_label_seq_id
_struct_conf.pdbx_beg_PDB_ins_code
_struct_conf.end_label_comp_id
_struct_conf.end_label_asym_id
_struct_conf.end_label_seq_id
_struct_conf.pdbx_end_PDB_ins_code
_struct_conf.beg_auth_comp_id
_struct_conf.beg_auth_asym_id
_struct_conf.beg_auth_seq_id
_struct_conf.end_auth_comp_id
_struct_conf.end_auth_asym_id
_struct_conf.end_auth_seq_id
_struct_conf.pdbx_PDB_helix_class
_struct_conf.details
_struct_conf.pdbx_PDB_helix_length
HELX_P HELX_P1 1 ASP A 15 ? LEU A 30 ? ASP A 15 LEU A 30 1 ? 16
HELX_P HELX_P2 2 GLY A 44 ? THR A 51 ? GLY A 44 THR A 51 1 ? 8
HELX_P HELX_P3 3 ASP A 53 ? GLY A 67 ? ASP A 53 GLY A 67 1 ? 15
HELX_P HELX_P4 4 ASN A 78 ? GLY A 86 ? ASN A 78 GLY A 86 1 ? 9
HELX_P HELX_P5 5 SER A 93 ? ASP A 103 ? SER A 93 ASP A 103 1 ? 11
HELX_P HELX_P6 6 GLY A 135 ? ASN A 140 ? GLY A 135 ASN A 140 5 ? 6
HELX_P HELX_P7 7 VAL A 183 ? LYS A 201 ? VAL A 183 LYS A 201 1 ? 19
HELX_P HELX_P8 8 GLN A 215 ? TYR A 232 ? GLN A 215 TYR A 232 1 ? 18
HELX_P HELX_P9 9 TYR A 232 ? GLY A 240 ? TYR A 232 GLY A 240 1 ? 9
HELX_P HELX_P10 10 ILE A 248 ? MET A 256 ? ILE A 248 MET A 256 1 ? 9
HELX_P HELX_P11 11 LYS A 267 ? GLY A 283 ? LYS A 267 GLY A 283 1 ? 17
HELX_P HELX_P12 12 VAL A 308 ? LYS A 317 ? VAL A 308 LYS A 317 1 ? 10
HELX_P HELX_P13 13 PRO A 325 ? GLY A 344 ? PRO A 325 GLY A 344 1 ? 20
HELX_P HELX_P14 14 THR A 345 ? SER A 365 ? THR A 345 SER A 365 1 ? 21
HELX_P HELX_P15 15 THR A 369 ? ARG A 374 ? THR A 369 ARG A 374 1 ? 6
HELX_P HELX_P16 16 ASP A 385 ? LEU A 400 ? ASP A 385 LEU A 400 1 ? 16
HELX_P HELX_P17 17 ASP B 15 ? LEU B 30 ? ASP B 15 LEU B 30 1 ? 16
HELX_P HELX_P18 18 GLY B 44 ? THR B 51 ? GLY B 44 THR B 51 1 ? 8
HELX_P HELX_P19 19 ASP B 53 ? GLY B 67 ? ASP B 53 GLY B 67 1 ? 15
HELX_P HELX_P20 20 ASN B 78 ? GLY B 86 ? ASN B 78 GLY B 86 1 ? 9
HELX_P HELX_P21 21 SER B 93 ? ASP B 103 ? SER B 93 ASP B 103 1 ? 11
HELX_P HELX_P22 22 GLY B 135 ? ASN B 140 ? GLY B 135 ASN B 140 5 ? 6
HELX_P HELX_P23 23 VAL B 183 ? LYS B 201 ? VAL B 183 LYS B 201 1 ? 19
HELX_P HELX_P24 24 GLN B 215 ? TYR B 232 ? GLN B 215 TYR B 232 1 ? 18
HELX_P HELX_P25 25 TYR B 232 ? GLY B 240 ? TYR B 232 GLY B 240 1 ? 9
HELX_P HELX_P26 26 ILE B 248 ? MET B 256 ? ILE B 248 MET B 256 1 ? 9
HELX_P HELX_P27 27 LYS B 267 ? GLY B 283 ? LYS B 267 GLY B 283 1 ? 17
HELX_P HELX_P28 28 VAL B 308 ? LYS B 317 ? VAL B 308 LYS B 317 1 ? 10
HELX_P HELX_P29 29 PRO B 325 ? GLY B 344 ? PRO B 325 GLY B 344 1 ? 20
HELX_P HELX_P30 30 THR B 345 ? SER B 365 ? THR B 345 SER B 365 1 ? 21
HELX_P HELX_P31 31 THR B 369 ? ARG B 374 ? THR B 369 ARG B 374 1 ? 6
HELX_P HELX_P32 32 ASP B 385 ? ASN B 401 ? ASP B 385 ASN B 401 1 ? 17
HELX_P HELX_P33 33 ASP C 15 ? LEU C 30 ? ASP C 15 LEU C 30 1 ? 16
HELX_P HELX_P34 34 GLY C 44 ? THR C 51 ? GLY C 44 THR C 51 1 ? 8
HELX_P HELX_P35 35 ASP C 53 ? GLY C 67 ? ASP C 53 GLY C 67 1 ? 15
HELX_P HELX_P36 36 ASN C 78 ? GLY C 86 ? ASN C 78 GLY C 86 1 ? 9
HELX_P HELX_P37 37 SER C 93 ? ASP C 103 ? SER C 93 ASP C 103 1 ? 11
HELX_P HELX_P38 38 VAL C 183 ? LYS C 201 ? VAL C 183 LYS C 201 1 ? 19
HELX_P HELX_P39 39 GLN C 215 ? TYR C 232 ? GLN C 215 TYR C 232 1 ? 18
HELX_P HELX_P40 40 TYR C 232 ? GLY C 240 ? TYR C 232 GLY C 240 1 ? 9
HELX_P HELX_P41 41 ILE C 248 ? MET C 256 ? ILE C 248 MET C 256 1 ? 9
HELX_P HELX_P42 42 LYS C 267 ? GLY C 283 ? LYS C 267 GLY C 283 1 ? 17
HELX_P HELX_P43 43 VAL C 308 ? LYS C 317 ? VAL C 308 LYS C 317 1 ? 10
HELX_P HELX_P44 44 PRO C 325 ? GLY C 344 ? PRO C 325 GLY C 344 1 ? 20
HELX_P HELX_P45 45 THR C 345 ? SER C 365 ? THR C 345 SER C 365 1 ? 21
HELX_P HELX_P46 46 THR C 369 ? ARG C 374 ? THR C 369 ARG C 374 1 ? 6
HELX_P HELX_P47 47 ASP C 385 ? LEU C 400 ? ASP C 385 LEU C 400 1 ? 16
HELX_P HELX_P48 48 ASP D 15 ? LEU D 30 ? ASP D 15 LEU D 30 1 ? 16
HELX_P HELX_P49 49 GLY D 44 ? THR D 51 ? GLY D 44 THR D 51 1 ? 8
HELX_P HELX_P50 50 ASP D 53 ? GLY D 67 ? ASP D 53 GLY D 67 1 ? 15
HELX_P HELX_P51 51 ASN D 78 ? GLY D 86 ? ASN D 78 GLY D 86 1 ? 9
HELX_P HELX_P52 52 SER D 93 ? ASP D 103 ? SER D 93 ASP D 103 1 ? 11
HELX_P HELX_P53 53 GLY D 135 ? ASN D 140 ? GLY D 135 ASN D 140 5 ? 6
HELX_P HELX_P54 54 VAL D 183 ? LYS D 201 ? VAL D 183 LYS D 201 1 ? 19
HELX_P HELX_P55 55 GLN D 215 ? TYR D 232 ? GLN D 215 TYR D 232 1 ? 18
HELX_P HELX_P56 56 TYR D 232 ? GLY D 240 ? TYR D 232 GLY D 240 1 ? 9
HELX_P HELX_P57 57 ILE D 248 ? MET D 256 ? ILE D 248 MET D 256 1 ? 9
HELX_P HELX_P58 58 LYS D 267 ? GLY D 283 ? LYS D 267 GLY D 283 1 ? 17
HELX_P HELX_P59 59 VAL D 308 ? LYS D 317 ? VAL D 308 LYS D 317 1 ? 10
HELX_P HELX_P60 60 PRO D 325 ? GLY D 344 ? PRO D 325 GLY D 344 1 ? 20
HELX_P HELX_P61 61 THR D 345 ? SER D 365 ? THR D 345 SER D 365 1 ? 21
HELX_P HELX_P62 62 THR D 369 ? ARG D 374 ? THR D 369 ARG D 374 1 ? 6
HELX_P HELX_P63 63 ASP D 385 ? ASN D 401 ? ASP D 385 ASN D 401 1 ? 17
#
_struct_conf_type.id HELX_P
_struct_conf_type.criteria ?
_struct_conf_type.reference ?
#
loop_
_struct_conn.id
_struct_conn.conn_type_id
_struct_conn.pdbx_leaving_atom_flag
_struct_conn.pdbx_PDB_id
_struct_conn.ptnr1_label_asym_id
_struct_conn.ptnr1_label_comp_id
_struct_conn.ptnr1_label_seq_id
_struct_conn.ptnr1_label_atom_id
_struct_conn.pdbx_ptnr1_label_alt_id
_struct_conn.pdbx_ptnr1_PDB_ins_code
_struct_conn.pdbx_ptnr1_standard_comp_id
_struct_conn.ptnr1_symmetry
_struct_conn.ptnr2_label_asym_id
_struct_conn.ptnr2_label_comp_id
_struct_conn.ptnr2_label_seq_id
_struct_conn.ptnr2_label_atom_id
_struct_conn.pdbx_ptnr2_label_alt_id
_struct_conn.pdbx_ptnr2_PDB_ins_code
_struct_conn.ptnr1_auth_asym_id
_struct_conn.ptnr1_auth_comp_id
_struct_conn.ptnr1_auth_seq_id
_struct_conn.ptnr2_auth_asym_id
_struct_conn.ptnr2_auth_comp_id
_struct_conn.ptnr2_auth_seq_id
_struct_conn.ptnr2_symmetry
_struct_conn.pdbx_ptnr3_label_atom_id
_struct_conn.pdbx_ptnr3_label_seq_id
_struct_conn.pdbx_ptnr3_label_comp_id
_struct_conn.pdbx_ptnr3_label_asym_id
_struct_conn.pdbx_ptnr3_label_alt_id
_struct_conn.pdbx_ptnr3_PDB_ins_code
_struct_conn.details
_struct_conn.pdbx_dist_value
_struct_conn.pdbx_value_order
_struct_conn.pdbx_role
metalc1 metalc ? ? A ASP 272 OD1 ? ? ? 1_555 I MG . MG ? ? A ASP 272 A MG 1407 1_555 ? ? ? ? ? ? ? 2.616 ? ?
metalc2 metalc ? ? A ASP 276 OD2 ? ? ? 1_555 I MG . MG ? ? A ASP 276 A MG 1407 1_555 ? ? ? ? ? ? ? 2.828 ? ?
metalc3 metalc ? ? I MG . MG ? ? ? 1_555 EA HOH . O ? ? A MG 1407 A HOH 2345 1_555 ? ? ? ? ? ? ? 2.828 ? ?
#
_struct_conn_type.id metalc
_struct_conn_type.criteria ?
_struct_conn_type.reference ?
#
loop_
_struct_mon_prot_cis.pdbx_id
_struct_mon_prot_cis.label_comp_id
_struct_mon_prot_cis.label_seq_id
_struct_mon_prot_cis.label_asym_id
_struct_mon_prot_cis.label_alt_id
_struct_mon_prot_cis.pdbx_PDB_ins_code
_struct_mon_prot_cis.auth_comp_id
_struct_mon_prot_cis.auth_seq_id
_struct_mon_prot_cis.auth_asym_id
_struct_mon_prot_cis.pdbx_label_comp_id_2
_struct_mon_prot_cis.pdbx_label_seq_id_2
_struct_mon_prot_cis.pdbx_label_asym_id_2
_struct_mon_prot_cis.pdbx_PDB_ins_code_2
_struct_mon_prot_cis.pdbx_auth_comp_id_2
_struct_mon_prot_cis.pdbx_auth_seq_id_2
_struct_mon_prot_cis.pdbx_auth_asym_id_2
_struct_mon_prot_cis.pdbx_PDB_model_num
_struct_mon_prot_cis.pdbx_omega_angle
1 GLU 377 A . ? GLU 377 A PRO 378 A ? PRO 378 A 1 1.24
2 GLU 377 B . ? GLU 377 B PRO 378 B ? PRO 378 B 1 -1.41
3 GLU 377 C . ? GLU 377 C PRO 378 C ? PRO 378 C 1 4.67
4 GLU 377 D . ? GLU 377 D PRO 378 D ? PRO 378 D 1 4.23
#
loop_
_struct_sheet.id
_struct_sheet.type
_struct_sheet.number_strands
_struct_sheet.details
AA ? 10 ?
AB ? 4 ?
AC ? 4 ?
AD ? 2 ?
BA ? 10 ?
BB ? 2 ?
CA ? 10 ?
CB ? 4 ?
CC ? 4 ?
CD ? 2 ?
DA ? 10 ?
DB ? 2 ?
#
loop_
_struct_sheet_order.sheet_id
_struct_sheet_order.range_id_1
_struct_sheet_order.range_id_2
_struct_sheet_order.offset
_struct_sheet_order.sense
AA 1 2 ? parallel
AA 2 3 ? parallel
AA 3 4 ? parallel
AA 4 5 ? anti-parallel
AA 5 6 ? anti-parallel
AA 6 7 ? anti-parallel
AA 7 8 ? parallel
AA 8 9 ? parallel
AA 9 10 ? parallel
AB 1 2 ? anti-parallel
AB 2 3 ? anti-parallel
AB 3 4 ? anti-parallel
AC 1 2 ? anti-parallel
AC 2 3 ? anti-parallel
AC 3 4 ? anti-parallel
AD 1 2 ? parallel
BA 1 2 ? parallel
BA 2 3 ? parallel
BA 3 4 ? parallel
BA 4 5 ? anti-parallel
BA 5 6 ? anti-parallel
BA 6 7 ? anti-parallel
BA 7 8 ? parallel
BA 8 9 ? parallel
BA 9 10 ? parallel
BB 1 2 ? parallel
CA 1 2 ? parallel
CA 2 3 ? parallel
CA 3 4 ? parallel
CA 4 5 ? anti-parallel
CA 5 6 ? anti-parallel
CA 6 7 ? anti-parallel
CA 7 8 ? parallel
CA 8 9 ? parallel
CA 9 10 ? parallel
CB 1 2 ? anti-parallel
CB 2 3 ? anti-parallel
CB 3 4 ? anti-parallel
CC 1 2 ? anti-parallel
CC 2 3 ? anti-parallel
CC 3 4 ? anti-parallel
CD 1 2 ? parallel
DA 1 2 ? parallel
DA 2 3 ? parallel
DA 3 4 ? parallel
DA 4 5 ? anti-parallel
DA 5 6 ? anti-parallel
DA 6 7 ? anti-parallel
DA 7 8 ? parallel
DA 8 9 ? parallel
DA 9 10 ? parallel
DB 1 2 ? parallel
#
loop_
_struct_sheet_range.sheet_id
_struct_sheet_range.id
_struct_sheet_range.beg_label_comp_id
_struct_sheet_range.beg_label_asym_id
_struct_sheet_range.beg_label_seq_id
_struct_sheet_range.pdbx_beg_PDB_ins_code
_struct_sheet_range.end_label_comp_id
_struct_sheet_range.end_label_asym_id
_struct_sheet_range.end_label_seq_id
_struct_sheet_range.pdbx_end_PDB_ins_code
_struct_sheet_range.beg_auth_comp_id
_struct_sheet_range.beg_auth_asym_id
_struct_sheet_range.beg_auth_seq_id
_struct_sheet_range.end_auth_comp_id
_struct_sheet_range.end_auth_asym_id
_struct_sheet_range.end_auth_seq_id
AA 1 THR A 38 ? ASP A 42 ? THR A 38 ASP A 42
AA 2 LEU A 9 ? ASP A 13 ? LEU A 9 ASP A 13
AA 3 VAL A 68 ? LYS A 71 ? VAL A 68 LYS A 71
AA 4 PHE A 299 ? GLU A 302 ? PHE A 299 GLU A 302
AA 5 MET A 288 ? VAL A 293 ? MET A 288 VAL A 293
AA 6 THR A 105 ? PRO A 110 ? THR A 105 PRO A 110
AA 7 VAL A 128 ? HIS A 132 ? VAL A 128 HIS A 132
AA 8 LEU A 263 ? CYS A 266 ? LEU A 263 CYS A 266
AA 9 CYS A 204 ? THR A 208 ? CYS A 204 THR A 208
AA 10 TYR A 243 ? LEU A 247 ? TYR A 243 LEU A 247
AB 1 ALA A 141 ? ALA A 145 ? ALA A 141 ALA A 145
AB 2 ALA A 174 ? THR A 182 ? ALA A 174 THR A 182
AB 3 ALA B 174 ? THR B 182 ? ALA B 174 THR B 182
AB 4 ALA B 141 ? ALA B 145 ? ALA B 141 ALA B 145
AC 1 GLU A 162 ? VAL A 170 ? GLU A 162 VAL A 170
AC 2 GLY A 149 ? THR A 156 ? GLY A 149 THR A 156
AC 3 GLY B 149 ? THR B 156 ? GLY B 149 THR B 156
AC 4 GLU B 162 ? VAL B 170 ? GLU B 162 VAL B 170
AD 1 TYR A 367 ? MET A 368 ? TYR A 367 MET A 368
AD 2 LYS A 382 ? VAL A 383 ? LYS A 382 VAL A 383
BA 1 THR B 38 ? ASP B 42 ? THR B 38 ASP B 42
BA 2 LEU B 9 ? ASP B 13 ? LEU B 9 ASP B 13
BA 3 VAL B 68 ? LYS B 71 ? VAL B 68 LYS B 71
BA 4 PHE B 299 ? GLU B 302 ? PHE B 299 GLU B 302
BA 5 MET B 288 ? VAL B 293 ? MET B 288 VAL B 293
BA 6 THR B 105 ? PRO B 110 ? THR B 105 PRO B 110
BA 7 VAL B 128 ? HIS B 132 ? VAL B 128 HIS B 132
BA 8 LEU B 263 ? CYS B 266 ? LEU B 263 CYS B 266
BA 9 CYS B 204 ? THR B 208 ? CYS B 204 THR B 208
BA 10 TYR B 243 ? LEU B 247 ? TYR B 243 LEU B 247
BB 1 TYR B 367 ? MET B 368 ? TYR B 367 MET B 368
BB 2 LYS B 382 ? VAL B 383 ? LYS B 382 VAL B 383
CA 1 THR C 38 ? ASP C 42 ? THR C 38 ASP C 42
CA 2 LEU C 9 ? ASP C 13 ? LEU C 9 ASP C 13
CA 3 VAL C 68 ? LYS C 71 ? VAL C 68 LYS C 71
CA 4 PHE C 299 ? GLU C 302 ? PHE C 299 GLU C 302
CA 5 MET C 288 ? VAL C 293 ? MET C 288 VAL C 293
CA 6 THR C 105 ? PRO C 110 ? THR C 105 PRO C 110
CA 7 VAL C 128 ? HIS C 132 ? VAL C 128 HIS C 132
CA 8 LEU C 263 ? CYS C 266 ? LEU C 263 CYS C 266
CA 9 CYS C 204 ? THR C 208 ? CYS C 204 THR C 208
CA 10 TYR C 243 ? LEU C 247 ? TYR C 243 LEU C 247
CB 1 ASP C 136 ? ALA C 145 ? ASP C 136 ALA C 145
CB 2 ALA C 174 ? THR C 182 ? ALA C 174 THR C 182
CB 3 ALA D 174 ? THR D 182 ? ALA D 174 THR D 182
CB 4 ALA D 141 ? ALA D 145 ? ALA D 141 ALA D 145
CC 1 GLU C 162 ? VAL C 170 ? GLU C 162 VAL C 170
CC 2 GLY C 149 ? THR C 156 ? GLY C 149 THR C 156
CC 3 GLY D 149 ? THR D 156 ? GLY D 149 THR D 156
CC 4 GLU D 162 ? VAL D 170 ? GLU D 162 VAL D 170
CD 1 TYR C 367 ? MET C 368 ? TYR C 367 MET C 368
CD 2 LYS C 382 ? VAL C 383 ? LYS C 382 VAL C 383
DA 1 THR D 38 ? ASP D 42 ? THR D 38 ASP D 42
DA 2 LEU D 9 ? ASP D 13 ? LEU D 9 ASP D 13
DA 3 VAL D 68 ? LYS D 71 ? VAL D 68 LYS D 71
DA 4 PHE D 299 ? GLU D 302 ? PHE D 299 GLU D 302
DA 5 MET D 288 ? VAL D 293 ? MET D 288 VAL D 293
DA 6 THR D 105 ? PRO D 110 ? THR D 105 PRO D 110
DA 7 VAL D 128 ? HIS D 132 ? VAL D 128 HIS D 132
DA 8 LEU D 263 ? CYS D 266 ? LEU D 263 CYS D 266
DA 9 CYS D 204 ? THR D 208 ? CYS D 204 THR D 208
DA 10 TYR D 243 ? LEU D 247 ? TYR D 243 LEU D 247
DB 1 TYR D 367 ? MET D 368 ? TYR D 367 MET D 368
DB 2 LYS D 382 ? VAL D 383 ? LYS D 382 VAL D 383
#
loop_
_pdbx_struct_sheet_hbond.sheet_id
_pdbx_struct_sheet_hbond.range_id_1
_pdbx_struct_sheet_hbond.range_id_2
_pdbx_struct_sheet_hbond.range_1_label_atom_id
_pdbx_struct_sheet_hbond.range_1_label_comp_id
_pdbx_struct_sheet_hbond.range_1_label_asym_id
_pdbx_struct_sheet_hbond.range_1_label_seq_id
_pdbx_struct_sheet_hbond.range_1_PDB_ins_code
_pdbx_struct_sheet_hbond.range_1_auth_atom_id
_pdbx_struct_sheet_hbond.range_1_auth_comp_id
_pdbx_struct_sheet_hbond.range_1_auth_asym_id
_pdbx_struct_sheet_hbond.range_1_auth_seq_id
_pdbx_struct_sheet_hbond.range_2_label_atom_id
_pdbx_struct_sheet_hbond.range_2_label_comp_id
_pdbx_struct_sheet_hbond.range_2_label_asym_id
_pdbx_struct_sheet_hbond.range_2_label_seq_id
_pdbx_struct_sheet_hbond.range_2_PDB_ins_code
_pdbx_struct_sheet_hbond.range_2_auth_atom_id
_pdbx_struct_sheet_hbond.range_2_auth_comp_id
_pdbx_struct_sheet_hbond.range_2_auth_asym_id
_pdbx_struct_sheet_hbond.range_2_auth_seq_id
AA 1 2 N GLU A 39 ? N GLU A 39 O LEU A 9 ? O LEU A 9
AA 2 3 N VAL A 10 ? N VAL A 10 O VAL A 68 ? O VAL A 68
AA 3 4 N GLY A 69 ? N GLY A 69 O PHE A 299 ? O PHE A 299
AA 4 5 N GLU A 302 ? N GLU A 302 O SER A 290 ? O SER A 290
AA 5 6 N VAL A 293 ? N VAL A 293 O THR A 105 ? O THR A 105
AA 6 7 N ARG A 108 ? N ARG A 108 O VAL A 129 ? O VAL A 129
AA 7 8 N GLY A 130 ? N GLY A 130 O TRP A 264 ? O TRP A 264
AA 8 9 N ALA A 265 ? N ALA A 265 O TRP A 205 ? O TRP A 205
AA 9 10 N PHE A 206 ? N PHE A 206 O PHE A 244 ? O PHE A 244
AB 1 2 N ALA A 145 ? N ALA A 145 O ALA A 174 ? O ALA A 174
AB 2 3 N ASN A 181 ? N ASN A 181 O ILE B 175 ? O ILE B 175
AB 3 4 N GLY B 178 ? N GLY B 178 O ALA B 141 ? O ALA B 141
AC 1 2 N VAL A 170 ? N VAL A 170 O GLY A 149 ? O GLY A 149
AC 2 3 N THR A 156 ? N THR A 156 O LYS B 150 ? O LYS B 150
AC 3 4 N VAL B 155 ? N VAL B 155 O THR B 163 ? O THR B 163
AD 1 2 N MET A 368 ? N MET A 368 O LYS A 382 ? O LYS A 382
BA 1 2 N GLU B 39 ? N GLU B 39 O LEU B 9 ? O LEU B 9
BA 2 3 N VAL B 10 ? N VAL B 10 O VAL B 68 ? O VAL B 68
BA 3 4 N GLY B 69 ? N GLY B 69 O PHE B 299 ? O PHE B 299
BA 4 5 N GLU B 302 ? N GLU B 302 O SER B 290 ? O SER B 290
BA 5 6 N VAL B 293 ? N VAL B 293 O THR B 105 ? O THR B 105
BA 6 7 N ARG B 108 ? N ARG B 108 O VAL B 129 ? O VAL B 129
BA 7 8 N GLY B 130 ? N GLY B 130 O TRP B 264 ? O TRP B 264
BA 8 9 N ALA B 265 ? N ALA B 265 O TRP B 205 ? O TRP B 205
BA 9 10 N PHE B 206 ? N PHE B 206 O PHE B 244 ? O PHE B 244
BB 1 2 N MET B 368 ? N MET B 368 O LYS B 382 ? O LYS B 382
CA 1 2 N GLU C 39 ? N GLU C 39 O LEU C 9 ? O LEU C 9
CA 2 3 N VAL C 10 ? N VAL C 10 O VAL C 68 ? O VAL C 68
CA 3 4 N GLY C 69 ? N GLY C 69 O PHE C 299 ? O PHE C 299
CA 4 5 N GLU C 302 ? N GLU C 302 O SER C 290 ? O SER C 290
CA 5 6 N VAL C 293 ? N VAL C 293 O THR C 105 ? O THR C 105
CA 6 7 N ARG C 108 ? N ARG C 108 O VAL C 129 ? O VAL C 129
CA 7 8 N GLY C 130 ? N GLY C 130 O TRP C 264 ? O TRP C 264
CA 8 9 N ALA C 265 ? N ALA C 265 O TRP C 205 ? O TRP C 205
CA 9 10 N PHE C 206 ? N PHE C 206 O PHE C 244 ? O PHE C 244
CB 1 2 N ALA C 145 ? N ALA C 145 O ALA C 174 ? O ALA C 174
CB 2 3 N ASN C 181 ? N ASN C 181 O ILE D 175 ? O ILE D 175
CB 3 4 N GLY D 178 ? N GLY D 178 O ALA D 141 ? O ALA D 141
CC 1 2 N VAL C 170 ? N VAL C 170 O GLY C 149 ? O GLY C 149
CC 2 3 N THR C 156 ? N THR C 156 O LYS D 150 ? O LYS D 150
CC 3 4 N VAL D 155 ? N VAL D 155 O THR D 163 ? O THR D 163
CD 1 2 N MET C 368 ? N MET C 368 O LYS C 382 ? O LYS C 382
DA 1 2 N GLU D 39 ? N GLU D 39 O LEU D 9 ? O LEU D 9
DA 2 3 N VAL D 10 ? N VAL D 10 O VAL D 68 ? O VAL D 68
DA 3 4 N GLY D 69 ? N GLY D 69 O PHE D 299 ? O PHE D 299
DA 4 5 N GLU D 302 ? N GLU D 302 O SER D 290 ? O SER D 290
DA 5 6 N VAL D 293 ? N VAL D 293 O THR D 105 ? O THR D 105
DA 6 7 N ARG D 108 ? N ARG D 108 O VAL D 129 ? O VAL D 129
DA 7 8 N GLY D 130 ? N GLY D 130 O TRP D 264 ? O TRP D 264
DA 8 9 N ALA D 265 ? N ALA D 265 O TRP D 205 ? O TRP D 205
DA 9 10 N PHE D 206 ? N PHE D 206 O PHE D 244 ? O PHE D 244
DB 1 2 N MET D 368 ? N MET D 368 O LYS D 382 ? O LYS D 382
#
loop_
_struct_site.id
_struct_site.pdbx_evidence_code
_struct_site.pdbx_auth_asym_id
_struct_site.pdbx_auth_comp_id
_struct_site.pdbx_auth_seq_id
_struct_site.pdbx_auth_ins_code
_struct_site.pdbx_num_residues
_struct_site.details
AC1 Software ? ? ? ? 6 'BINDING SITE FOR RESIDUE GOL C1403'
AC2 Software ? ? ? ? 3 'BINDING SITE FOR RESIDUE GOL B1402'
AC3 Software ? ? ? ? 8 'BINDING SITE FOR RESIDUE GOL A1403'
AC4 Software ? ? ? ? 7 'BINDING SITE FOR RESIDUE GOL D1403'
AC5 Software ? ? ? ? 5 'BINDING SITE FOR RESIDUE GOL D1404'
AC6 Software ? ? ? ? 7 'BINDING SITE FOR RESIDUE GOL A1404'
AC7 Software ? ? ? ? 9 'BINDING SITE FOR RESIDUE GOL D1405'
AC8 Software ? ? ? ? 7 'BINDING SITE FOR RESIDUE GOL A1405'
AC9 Software ? ? ? ? 7 'BINDING SITE FOR RESIDUE GOL C1404'
BC1 Software ? ? ? ? 6 'BINDING SITE FOR RESIDUE GOL C1405'
BC2 Software ? ? ? ? 8 'BINDING SITE FOR RESIDUE SO4 B1403'
BC3 Software ? ? ? ? 5 'BINDING SITE FOR RESIDUE SO4 B1404'
BC4 Software ? ? ? ? 8 'BINDING SITE FOR RESIDUE SO4 C1406'
BC5 Software ? ? ? ? 8 'BINDING SITE FOR RESIDUE SO4 D1406'
BC6 Software ? ? ? ? 5 'BINDING SITE FOR RESIDUE SO4 B1405'
BC7 Software ? ? ? ? 8 'BINDING SITE FOR RESIDUE SO4 B1406'
BC8 Software ? ? ? ? 8 'BINDING SITE FOR RESIDUE SO4 A1406'
BC9 Software ? ? ? ? 8 'BINDING SITE FOR RESIDUE SO4 C1407'
CC1 Software ? ? ? ? 7 'BINDING SITE FOR RESIDUE SO4 D1407'
CC2 Software ? ? ? ? 8 'BINDING SITE FOR RESIDUE SO4 B1407'
CC3 Software ? ? ? ? 5 'BINDING SITE FOR RESIDUE MG A1407'
CC4 Software ? ? ? ? 8 'BINDING SITE FOR RESIDUE PEG A1408'
CC5 Software ? ? ? ? 4 'BINDING SITE FOR RESIDUE PEG B1408'
CC6 Software ? ? ? ? 4 'BINDING SITE FOR RESIDUE PEG C1408'
CC7 Software ? ? ? ? 8 'BINDING SITE FOR RESIDUE PEG C1409'
CC8 Software ? ? ? ? 4 'BINDING SITE FOR RESIDUE PEG B1409'
#
loop_
_struct_site_gen.id
_struct_site_gen.site_id
_struct_site_gen.pdbx_num_res
_struct_site_gen.label_comp_id
_struct_site_gen.label_asym_id
_struct_site_gen.label_seq_id
_struct_site_gen.pdbx_auth_ins_code
_struct_site_gen.auth_comp_id
_struct_site_gen.auth_asym_id
_struct_site_gen.auth_seq_id
_struct_site_gen.label_atom_id
_struct_site_gen.label_alt_id
_struct_site_gen.symmetry
_struct_site_gen.details
1 AC1 6 LEU C 285 ? LEU C 285 . ? 1_555 ?
2 AC1 6 HIS C 305 ? HIS C 305 . ? 1_555 ?
3 AC1 6 THR C 323 ? THR C 323 . ? 1_555 ?
4 AC1 6 ASN C 324 ? ASN C 324 . ? 1_555 ?
5 AC1 6 HOH GA . ? HOH C 2437 . ? 1_555 ?
6 AC1 6 HOH GA . ? HOH C 2438 . ? 1_555 ?
7 AC2 3 ASN B 324 ? ASN B 324 . ? 1_555 ?
8 AC2 3 HOH FA . ? HOH B 2497 . ? 1_555 ?
9 AC2 3 HOH FA . ? HOH B 2498 . ? 1_555 ?
10 AC3 8 SER A 284 ? SER A 284 . ? 1_555 ?
11 AC3 8 LEU A 285 ? LEU A 285 . ? 1_555 ?
12 AC3 8 ALA A 286 ? ALA A 286 . ? 1_555 ?
13 AC3 8 ASN A 324 ? ASN A 324 . ? 1_555 ?
14 AC3 8 HOH EA . ? HOH A 2427 . ? 1_555 ?
15 AC3 8 HOH EA . ? HOH A 2464 . ? 1_555 ?
16 AC3 8 HOH EA . ? HOH A 2465 . ? 1_555 ?
17 AC3 8 HOH EA . ? HOH A 2466 . ? 1_555 ?
18 AC4 7 GLY D 306 ? GLY D 306 . ? 1_555 ?
19 AC4 7 THR D 307 ? THR D 307 . ? 1_555 ?
20 AC4 7 VAL D 308 ? VAL D 308 . ? 1_555 ?
21 AC4 7 GLN D 309 ? GLN D 309 . ? 1_555 ?
22 AC4 7 GOL AA . ? GOL D 1404 . ? 1_555 ?
23 AC4 7 HOH HA . ? HOH D 2446 . ? 1_555 ?
24 AC4 7 HOH HA . ? HOH D 2448 . ? 1_555 ?
25 AC5 5 THR D 323 ? THR D 323 . ? 1_555 ?
26 AC5 5 ASN D 324 ? ASN D 324 . ? 1_555 ?
27 AC5 5 GOL Z . ? GOL D 1403 . ? 1_555 ?
28 AC5 5 HOH HA . ? HOH D 2447 . ? 1_555 ?
29 AC5 5 HOH HA . ? HOH D 2448 . ? 1_555 ?
30 AC6 7 ASP A 15 ? ASP A 15 . ? 1_555 ?
31 AC6 7 GLU A 16 ? GLU A 16 . ? 1_555 ?
32 AC6 7 GLY A 44 ? GLY A 44 . ? 1_555 ?
33 AC6 7 ILE A 45 ? ILE A 45 . ? 1_555 ?
34 AC6 7 GLU A 46 ? GLU A 46 . ? 1_555 ?
35 AC6 7 TYR A 85 ? TYR A 85 . ? 1_555 ?
36 AC6 7 HOH EA . ? HOH A 2467 . ? 1_555 ?
37 AC7 9 ASN D 95 ? ASN D 95 . ? 1_555 ?
38 AC7 9 ARG D 99 ? ARG D 99 . ? 1_555 ?
39 AC7 9 ARG D 131 ? ARG D 131 . ? 1_555 ?
40 AC7 9 ASP D 272 ? ASP D 272 . ? 1_555 ?
41 AC7 9 GLU D 302 ? GLU D 302 . ? 1_555 ?
42 AC7 9 SO4 DA . ? SO4 D 1407 . ? 1_555 ?
43 AC7 9 HOH HA . ? HOH D 2321 . ? 1_555 ?
44 AC7 9 HOH HA . ? HOH D 2324 . ? 1_555 ?
45 AC7 9 HOH HA . ? HOH D 2449 . ? 1_555 ?
46 AC8 7 ARG A 99 ? ARG A 99 . ? 1_555 ?
47 AC8 7 ARG A 131 ? ARG A 131 . ? 1_555 ?
48 AC8 7 ASP A 272 ? ASP A 272 . ? 1_555 ?
49 AC8 7 GLU A 302 ? GLU A 302 . ? 1_555 ?
50 AC8 7 SO4 H . ? SO4 A 1406 . ? 1_555 ?
51 AC8 7 MG I . ? MG A 1407 . ? 1_555 ?
52 AC8 7 HOH EA . ? HOH A 2468 . ? 1_555 ?
53 AC9 7 ASP C 15 ? ASP C 15 . ? 1_555 ?
54 AC9 7 GLU C 16 ? GLU C 16 . ? 1_555 ?
55 AC9 7 GLY C 44 ? GLY C 44 . ? 1_555 ?
56 AC9 7 ILE C 45 ? ILE C 45 . ? 1_555 ?
57 AC9 7 GLU C 46 ? GLU C 46 . ? 1_555 ?
58 AC9 7 TYR C 85 ? TYR C 85 . ? 1_555 ?
59 AC9 7 HOH GA . ? HOH C 2440 . ? 1_555 ?
60 BC1 6 ARG C 99 ? ARG C 99 . ? 1_555 ?
61 BC1 6 ARG C 131 ? ARG C 131 . ? 1_555 ?
62 BC1 6 ASP C 272 ? ASP C 272 . ? 1_555 ?
63 BC1 6 GLU C 302 ? GLU C 302 . ? 1_555 ?
64 BC1 6 SO4 W . ? SO4 C 1407 . ? 1_555 ?
65 BC1 6 HOH GA . ? HOH C 2442 . ? 1_555 ?
66 BC2 8 GLN A 218 ? GLN A 218 . ? 1_555 ?
67 BC2 8 LYS A 221 ? LYS A 221 . ? 1_555 ?
68 BC2 8 ASN B 78 ? ASN B 78 . ? 1_555 ?
69 BC2 8 GLN B 79 ? GLN B 79 . ? 1_555 ?
70 BC2 8 GLN B 90 ? GLN B 90 . ? 1_555 ?
71 BC2 8 HOH FA . ? HOH B 2500 . ? 1_555 ?
72 BC2 8 HOH FA . ? HOH B 2501 . ? 1_555 ?
73 BC2 8 HOH FA . ? HOH B 2502 . ? 1_555 ?
74 BC3 5 HIS B 311 ? HIS B 311 . ? 1_555 ?
75 BC3 5 GLN B 314 ? GLN B 314 . ? 1_555 ?
76 BC3 5 SER B 322 ? SER B 322 . ? 1_555 ?
77 BC3 5 HOH FA . ? HOH B 2404 . ? 1_555 ?
78 BC3 5 HOH FA . ? HOH B 2503 . ? 1_555 ?
79 BC4 8 ASN C 78 ? ASN C 78 . ? 1_555 ?
80 BC4 8 GLN C 79 ? GLN C 79 . ? 1_555 ?
81 BC4 8 GLN C 90 ? GLN C 90 . ? 1_555 ?
82 BC4 8 HOH GA . ? HOH C 2122 . ? 1_555 ?
83 BC4 8 HOH GA . ? HOH C 2443 . ? 1_555 ?
84 BC4 8 GLN D 218 ? GLN D 218 . ? 1_555 ?
85 BC4 8 LYS D 221 ? LYS D 221 . ? 1_555 ?
86 BC4 8 HOH HA . ? HOH D 2264 . ? 1_555 ?
87 BC5 8 ASP C 210 ? ASP C 210 . ? 1_555 ?
88 BC5 8 GLN C 218 ? GLN C 218 . ? 1_555 ?
89 BC5 8 HOH GA . ? HOH C 2264 . ? 1_555 ?
90 BC5 8 ASN D 78 ? ASN D 78 . ? 1_555 ?
91 BC5 8 GLN D 79 ? GLN D 79 . ? 1_555 ?
92 BC5 8 GLN D 90 ? GLN D 90 . ? 1_555 ?
93 BC5 8 HOH HA . ? HOH D 2450 . ? 1_555 ?
94 BC5 8 HOH HA . ? HOH D 2451 . ? 1_555 ?
95 BC6 5 ASN B 95 ? ASN B 95 . ? 1_555 ?
96 BC6 5 ARG B 99 ? ARG B 99 . ? 1_555 ?
97 BC6 5 GLU B 302 ? GLU B 302 . ? 1_555 ?
98 BC6 5 SO4 O . ? SO4 B 1406 . ? 1_555 ?
99 BC6 5 HOH FA . ? HOH B 2164 . ? 1_555 ?
100 BC7 8 LYS A 209 ? LYS A 209 . ? 1_555 ?
101 BC7 8 HOH EA . ? HOH A 2282 . ? 1_555 ?
102 BC7 8 THR B 76 ? THR B 76 . ? 1_555 ?
103 BC7 8 SER B 93 ? SER B 93 . ? 1_555 ?
104 BC7 8 ASN B 95 ? ASN B 95 . ? 1_555 ?
105 BC7 8 SO4 N . ? SO4 B 1405 . ? 1_555 ?
106 BC7 8 HOH FA . ? HOH B 2223 . ? 1_555 ?
107 BC7 8 HOH FA . ? HOH B 2504 . ? 1_555 ?
108 BC8 8 THR A 76 ? THR A 76 . ? 1_555 ?
109 BC8 8 SER A 93 ? SER A 93 . ? 1_555 ?
110 BC8 8 ASN A 95 ? ASN A 95 . ? 1_555 ?
111 BC8 8 GOL G . ? GOL A 1405 . ? 1_555 ?
112 BC8 8 HOH EA . ? HOH A 2468 . ? 1_555 ?
113 BC8 8 HOH EA . ? HOH A 2469 . ? 1_555 ?
114 BC8 8 HOH EA . ? HOH A 2470 . ? 1_555 ?
115 BC8 8 HOH FA . ? HOH B 2306 . ? 1_555 ?
116 BC9 8 THR C 76 ? THR C 76 . ? 1_555 ?
117 BC9 8 SER C 93 ? SER C 93 . ? 1_555 ?
118 BC9 8 ASN C 95 ? ASN C 95 . ? 1_555 ?
119 BC9 8 GOL U . ? GOL C 1405 . ? 1_555 ?
120 BC9 8 HOH GA . ? HOH C 2442 . ? 1_555 ?
121 BC9 8 HOH GA . ? HOH C 2444 . ? 1_555 ?
122 BC9 8 HOH GA . ? HOH C 2445 . ? 1_555 ?
123 BC9 8 HOH HA . ? HOH D 2265 . ? 1_555 ?
124 CC1 7 HOH GA . ? HOH C 2267 . ? 1_555 ?
125 CC1 7 THR D 76 ? THR D 76 . ? 1_555 ?
126 CC1 7 SER D 93 ? SER D 93 . ? 1_555 ?
127 CC1 7 ASN D 95 ? ASN D 95 . ? 1_555 ?
128 CC1 7 GOL BA . ? GOL D 1405 . ? 1_555 ?
129 CC1 7 HOH HA . ? HOH D 2449 . ? 1_555 ?
130 CC1 7 HOH HA . ? HOH D 2452 . ? 1_555 ?
131 CC2 8 GLY B 306 ? GLY B 306 . ? 1_555 ?
132 CC2 8 THR B 307 ? THR B 307 . ? 1_555 ?
133 CC2 8 VAL B 308 ? VAL B 308 . ? 1_555 ?
134 CC2 8 GLN B 309 ? GLN B 309 . ? 1_555 ?
135 CC2 8 HOH FA . ? HOH B 2505 . ? 1_555 ?
136 CC2 8 HOH FA . ? HOH B 2506 . ? 1_555 ?
137 CC2 8 HOH FA . ? HOH B 2507 . ? 1_555 ?
138 CC2 8 HOH FA . ? HOH B 2508 . ? 1_555 ?
139 CC3 5 ASP A 272 ? ASP A 272 . ? 1_555 ?
140 CC3 5 ASP A 276 ? ASP A 276 . ? 1_555 ?
141 CC3 5 GOL G . ? GOL A 1405 . ? 1_555 ?
142 CC3 5 HOH EA . ? HOH A 2345 . ? 1_555 ?
143 CC3 5 ASP B 249 ? ASP B 249 . ? 1_555 ?
144 CC4 8 GLU A 46 ? GLU A 46 . ? 1_555 ?
145 CC4 8 GLU A 84 ? GLU A 84 . ? 1_555 ?
146 CC4 8 TYR A 85 ? TYR A 85 . ? 1_555 ?
147 CC4 8 TYR A 313 ? TYR A 313 . ? 1_555 ?
148 CC4 8 LEU A 316 ? LEU A 316 . ? 1_555 ?
149 CC4 8 HOH EA . ? HOH A 2471 . ? 1_555 ?
150 CC4 8 HOH EA . ? HOH A 2472 . ? 1_555 ?
151 CC4 8 HOH EA . ? HOH A 2473 . ? 1_555 ?
152 CC5 4 TYR B 85 ? TYR B 85 . ? 1_555 ?
153 CC5 4 TYR B 313 ? TYR B 313 . ? 1_555 ?
154 CC5 4 LEU B 316 ? LEU B 316 . ? 1_555 ?
155 CC5 4 HOH FA . ? HOH B 2509 . ? 1_555 ?
156 CC6 4 GLU C 84 ? GLU C 84 . ? 1_555 ?
157 CC6 4 TYR C 85 ? TYR C 85 . ? 1_555 ?
158 CC6 4 TYR C 313 ? TYR C 313 . ? 1_555 ?
159 CC6 4 LEU C 316 ? LEU C 316 . ? 1_555 ?
160 CC7 8 ALA C 100 ? ALA C 100 . ? 1_555 ?
161 CC7 8 MET C 101 ? MET C 101 . ? 1_555 ?
162 CC7 8 ASP C 103 ? ASP C 103 . ? 1_555 ?
163 CC7 8 TYR C 134 ? TYR C 134 . ? 1_555 ?
164 CC7 8 THR C 182 ? THR C 182 . ? 1_555 ?
165 CC7 8 TYR C 296 ? TYR C 296 . ? 1_555 ?
166 CC7 8 TYR C 298 ? TYR C 298 . ? 1_555 ?
167 CC7 8 GLU D 172 ? GLU D 172 . ? 1_555 ?
168 CC8 4 GLU B 39 ? GLU B 39 . ? 1_555 ?
169 CC8 4 TYR B 40 ? TYR B 40 . ? 1_555 ?
170 CC8 4 TYR B 41 ? TYR B 41 . ? 1_555 ?
171 CC8 4 HOH FA . ? HOH B 2512 . ? 1_555 ?
#
_database_PDB_matrix.entry_id 2UXQ
_database_PDB_matrix.origx[1][1] 1.000000
_database_PDB_matrix.origx[1][2] 0.000000
_database_PDB_matrix.origx[1][3] 0.000000
_database_PDB_matrix.origx[2][1] 0.000000
_database_PDB_matrix.origx[2][2] 1.000000
_database_PDB_matrix.origx[2][3] 0.000000
_database_PDB_matrix.origx[3][1] 0.000000
_database_PDB_matrix.origx[3][2] 0.000000
_database_PDB_matrix.origx[3][3] 1.000000
_database_PDB_matrix.origx_vector[1] 0.00000
_database_PDB_matrix.origx_vector[2] 0.00000
_database_PDB_matrix.origx_vector[3] 0.00000
#
_atom_sites.entry_id 2UXQ
_atom_sites.fract_transf_matrix[1][1] 0.016857
_atom_sites.fract_transf_matrix[1][2] 0.007463
_atom_sites.fract_transf_matrix[1][3] 0.004600
_atom_sites.fract_transf_matrix[2][1] 0.000000
_atom_sites.fract_transf_matrix[2][2] 0.014924
_atom_sites.fract_transf_matrix[2][3] 0.003710
_atom_sites.fract_transf_matrix[3][1] 0.000000
_atom_sites.fract_transf_matrix[3][2] 0.000000
_atom_sites.fract_transf_matrix[3][3] 0.008253
_atom_sites.fract_transf_vector[1] 0.00000
_atom_sites.fract_transf_vector[2] 0.00000
_atom_sites.fract_transf_vector[3] 0.00000
#
loop_
_atom_type.symbol
C
MG
N
O
S
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_comp_id
_atom_site.auth_asym_id
_atom_site.auth_atom_id
_atom_site.pdbx_PDB_model_num
ATOM 1 N N . MET A 1 1 ? -8.502 -19.771 -23.712 0.0000 28.15 ? 1 MET A N 1
ATOM 2 C CA . MET A 1 1 ? -9.750 -19.163 -23.181 0.0000 27.21 ? 1 MET A CA 1
ATOM 3 C C . MET A 1 1 ? -9.357 -18.226 -22.067 0.50 22.03 ? 1 MET A C 1
ATOM 4 O O . MET A 1 1 ? -9.011 -17.059 -22.294 0.50 22.63 ? 1 MET A O 1
ATOM 5 C CB . MET A 1 1 ? -10.673 -20.243 -22.616 0.0000 27.22 ? 1 MET A CB 1
ATOM 6 C CG . MET A 1 1 ? -12.067 -19.749 -22.270 0.0000 27.59 ? 1 MET A CG 1
ATOM 7 S SD . MET A 1 1 ? -13.122 -21.050 -21.607 0.0000 41.90 ? 1 MET A SD 1
ATOM 8 C CE . MET A 1 1 ? -12.667 -21.007 -19.881 0.0000 11.74 ? 1 MET A CE 1
ATOM 9 N N . LYS A 1 2 ? -9.119 -18.825 -20.906 0.50 21.71 ? 2 LYS A N 1
ATOM 10 C CA . LYS A 1 2 ? -8.659 -18.033 -19.753 1.00 21.52 ? 2 LYS A CA 1
ATOM 11 C C . LYS A 1 2 ? -7.246 -17.540 -20.015 1.00 21.64 ? 2 LYS A C 1
ATOM 12 O O . LYS A 1 2 ? -6.461 -18.188 -20.720 1.00 21.31 ? 2 LYS A O 1
ATOM 13 C CB . LYS A 1 2 ? -8.744 -18.862 -18.486 1.00 21.15 ? 2 LYS A CB 1
ATOM 14 C CG . LYS A 1 2 ? -10.136 -19.120 -18.060 1.00 21.05 ? 2 LYS A CG 1
ATOM 15 C CD . LYS A 1 2 ? -10.172 -19.853 -16.786 1.00 22.21 ? 2 LYS A CD 1
ATOM 16 C CE . LYS A 1 2 ? -11.557 -20.099 -16.345 1.00 23.11 ? 2 LYS A CE 1
ATOM 17 N NZ . LYS A 1 2 ? -11.539 -20.970 -15.169 1.00 28.64 ? 2 LYS A NZ 1
ATOM 18 N N . ILE A 1 3 ? -6.911 -16.360 -19.482 1.00 21.24 ? 3 ILE A N 1
ATOM 19 C CA . ILE A 1 3 ? -5.601 -15.750 -19.684 1.00 20.77 ? 3 ILE A CA 1
ATOM 20 C C . ILE A 1 3 ? -4.525 -16.543 -18.945 1.00 20.35 ? 3 ILE A C 1
ATOM 21 O O . ILE A 1 3 ? -4.688 -16.889 -17.795 1.00 19.85 ? 3 ILE A O 1
ATOM 22 C CB . ILE A 1 3 ? -5.580 -14.293 -19.147 1.00 19.61 ? 3 ILE A CB 1
ATOM 23 C CG1 . ILE A 1 3 ? -6.583 -13.395 -19.912 1.00 20.21 ? 3 ILE A CG1 1
ATOM 24 C CG2 . ILE A 1 3 ? -4.227 -13.717 -19.208 1.00 21.76 ? 3 ILE A CG2 1
ATOM 25 C CD1 . ILE A 1 3 ? -7.102 -12.198 -19.097 1.00 20.86 ? 3 ILE A CD1 1
ATOM 26 N N . GLN A 1 4 ? -3.418 -16.805 -19.610 1.00 20.49 ? 4 GLN A N 1
ATOM 27 C CA . GLN A 1 4 ? -2.350 -17.595 -19.025 1.00 21.71 ? 4 GLN A CA 1
ATOM 28 C C . GLN A 1 4 ? -1.246 -16.717 -18.367 1.00 21.92 ? 4 GLN A C 1
ATOM 29 O O . GLN A 1 4 ? -0.886 -15.634 -18.869 1.00 22.53 ? 4 GLN A O 1
ATOM 30 C CB . GLN A 1 4 ? -1.754 -18.556 -20.073 1.00 22.81 ? 4 GLN A CB 1
ATOM 31 C CG . GLN A 1 4 ? -2.766 -19.589 -20.631 1.00 22.91 ? 4 GLN A CG 1
ATOM 32 C CD . GLN A 1 4 ? -3.299 -20.509 -19.601 1.00 22.29 ? 4 GLN A CD 1
ATOM 33 O OE1 . GLN A 1 4 ? -2.528 -21.122 -18.870 0.50 23.63 ? 4 GLN A OE1 1
ATOM 34 N NE2 . GLN A 1 4 ? -4.631 -20.596 -19.487 1.00 27.89 ? 4 GLN A NE2 1
ATOM 35 N N . MET A 1 5 ? -0.725 -17.226 -17.239 1.00 21.94 ? 5 MET A N 1
ATOM 36 C CA . MET A 1 5 ? 0.395 -16.603 -16.533 1.00 20.84 ? 5 MET A CA 1
ATOM 37 C C . MET A 1 5 ? 1.681 -17.386 -16.713 1.00 21.47 ? 5 MET A C 1
ATOM 38 O O . MET A 1 5 ? 1.666 -18.595 -16.847 1.00 22.96 ? 5 MET A O 1
ATOM 39 C CB . MET A 1 5 ? 0.040 -16.514 -15.040 1.00 20.06 ? 5 MET A CB 1
ATOM 40 C CG . MET A 1 5 ? -1.123 -15.599 -14.757 1.00 19.27 ? 5 MET A CG 1
ATOM 41 S SD . MET A 1 5 ? -1.481 -15.464 -12.962 1.00 17.78 ? 5 MET A SD 1
ATOM 42 C CE . MET A 1 5 ? -0.021 -14.559 -12.477 1.00 20.05 ? 5 MET A CE 1
ATOM 43 N N . LYS A 1 6 ? 2.799 -16.702 -16.688 1.00 21.62 ? 6 LYS A N 1
ATOM 44 C CA . LYS A 1 6 ? 4.090 -17.347 -16.858 1.00 22.13 ? 6 LYS A CA 1
ATOM 45 C C . LYS A 1 6 ? 4.695 -17.673 -15.507 1.00 21.99 ? 6 LYS A C 1
ATOM 46 O O . LYS A 1 6 ? 5.290 -18.727 -15.318 1.00 23.97 ? 6 LYS A O 1
ATOM 47 C CB . LYS A 1 6 ? 4.992 -16.439 -17.680 1.00 22.39 ? 6 LYS A CB 1
ATOM 48 C CG . LYS A 1 6 ? 6.401 -16.879 -17.796 1.00 23.21 ? 6 LYS A CG 1
ATOM 49 C CD . LYS A 1 6 ? 7.255 -15.924 -18.646 1.00 25.22 ? 6 LYS A CD 1
ATOM 50 C CE . LYS A 1 6 ? 8.850 -16.484 -18.598 0.0000 26.33 ? 6 LYS A CE 1
ATOM 51 N NZ . LYS A 1 6 ? 9.768 -15.617 -19.399 0.0000 26.10 ? 6 LYS A NZ 1
ATOM 52 N N . THR A 1 7 ? 4.554 -16.730 -14.578 1.00 21.38 ? 7 THR A N 1
ATOM 53 C CA . THR A 1 7 ? 5.225 -16.730 -13.281 1.00 19.52 ? 7 THR A CA 1
ATOM 54 C C . THR A 1 7 ? 4.133 -16.510 -12.202 1.00 19.03 ? 7 THR A C 1
ATOM 55 O O . THR A 1 7 ? 3.255 -15.642 -12.355 1.00 17.37 ? 7 THR A O 1
ATOM 56 C CB . THR A 1 7 ? 6.274 -15.604 -13.168 1.00 19.54 ? 7 THR A CB 1
ATOM 57 O OG1 . THR A 1 7 ? 7.216 -15.674 -14.254 1.00 21.26 ? 7 THR A OG1 1
ATOM 58 C CG2 . THR A 1 7 ? 7.071 -15.702 -11.861 1.00 19.65 ? 7 THR A CG2 1
ATOM 59 N N . PRO A 1 8 ? 4.154 -17.334 -11.143 1.00 17.59 ? 8 PRO A N 1
ATOM 60 C CA . PRO A 1 8 ? 3.168 -17.148 -10.105 1.00 16.24 ? 8 PRO A CA 1
ATOM 61 C C . PRO A 1 8 ? 3.334 -15.798 -9.351 1.00 14.70 ? 8 PRO A C 1
ATOM 62 O O . PRO A 1 8 ? 4.455 -15.323 -9.104 1.00 14.50 ? 8 PRO A O 1
ATOM 63 C CB . PRO A 1 8 ? 3.417 -18.308 -9.148 1.00 16.12 ? 8 PRO A CB 1
ATOM 64 C CG . PRO A 1 8 ? 4.660 -18.882 -9.493 1.00 18.75 ? 8 PRO A CG 1
ATOM 65 C CD . PRO A 1 8 ? 5.079 -18.444 -10.839 1.00 18.38 ? 8 PRO A CD 1
ATOM 66 N N . LEU A 1 9 ? 2.198 -15.231 -8.975 1.00 13.81 ? 9 LEU A N 1
ATOM 67 C CA . LEU A 1 9 ? 2.202 -14.170 -7.953 1.00 13.71 ? 9 LEU A CA 1
ATOM 68 C C . LEU A 1 9 ? 2.364 -14.793 -6.564 1.00 12.54 ? 9 LEU A C 1
ATOM 69 O O . LEU A 1 9 ? 1.783 -15.832 -6.280 1.00 14.71 ? 9 LEU A O 1
ATOM 70 C CB . LEU A 1 9 ? 0.820 -13.512 -8.046 1.00 14.13 ? 9 LEU A CB 1
ATOM 71 C CG . LEU A 1 9 ? 0.602 -12.140 -7.547 1.00 16.45 ? 9 LEU A CG 1
ATOM 72 C CD1 . LEU A 1 9 ? 1.641 -11.172 -8.143 1.00 16.37 ? 9 LEU A CD1 1
ATOM 73 C CD2 . LEU A 1 9 ? -0.852 -11.763 -7.973 1.00 13.64 ? 9 LEU A CD2 1
ATOM 74 N N . VAL A 1 10 ? 3.046 -14.123 -5.664 1.00 12.01 ? 10 VAL A N 1
ATOM 75 C CA . VAL A 1 10 ? 3.076 -14.533 -4.264 1.00 12.66 ? 10 VAL A CA 1
ATOM 76 C C . VAL A 1 10 ? 1.846 -13.878 -3.599 1.00 12.32 ? 10 VAL A C 1
ATOM 77 O O . VAL A 1 10 ? 1.659 -12.632 -3.715 1.00 12.48 ? 10 VAL A O 1
ATOM 78 C CB . VAL A 1 10 ? 4.422 -14.119 -3.602 1.00 13.56 ? 10 VAL A CB 1
ATOM 79 C CG1 . VAL A 1 10 ? 4.451 -14.546 -2.116 1.00 16.24 ? 10 VAL A CG1 1
ATOM 80 C CG2 . VAL A 1 10 ? 5.626 -14.713 -4.367 1.00 14.07 ? 10 VAL A CG2 1
ATOM 81 N N . GLU A 1 11 ? 1.024 -14.688 -2.953 1.00 11.82 ? 11 GLU A N 1
ATOM 82 C CA . GLU A 1 11 ? -0.243 -14.269 -2.380 1.00 12.20 ? 11 GLU A CA 1
ATOM 83 C C . GLU A 1 11 ? -0.179 -14.373 -0.867 1.00 11.59 ? 11 GLU A C 1
ATOM 84 O O . GLU A 1 11 ? 0.015 -15.482 -0.294 1.00 12.03 ? 11 GLU A O 1
ATOM 85 C CB . GLU A 1 11 ? -1.367 -15.093 -2.947 1.00 12.07 ? 11 GLU A CB 1
ATOM 86 C CG . GLU A 1 11 ? -2.730 -14.814 -2.313 1.00 12.35 ? 11 GLU A CG 1
ATOM 87 C CD . GLU A 1 11 ? -3.811 -15.766 -2.707 1.00 13.02 ? 11 GLU A CD 1
ATOM 88 O OE1 . GLU A 1 11 ? -3.602 -16.598 -3.658 1.00 15.41 ? 11 GLU A OE1 1
ATOM 89 O OE2 . GLU A 1 11 ? -4.878 -15.678 -2.057 1.00 15.03 ? 11 GLU A OE2 1
ATOM 90 N N . LEU A 1 12 ? -0.237 -13.225 -0.215 1.00 9.57 ? 12 LEU A N 1
ATOM 91 C CA . LEU A 1 12 ? -0.210 -13.180 1.265 1.00 9.64 ? 12 LEU A CA 1
ATOM 92 C C . LEU A 1 12 ? -1.633 -12.923 1.779 1.00 11.43 ? 12 LEU A C 1
ATOM 93 O O . LEU A 1 12 ? -2.120 -11.785 1.638 1.00 11.55 ? 12 LEU A O 1
ATOM 94 C CB . LEU A 1 12 ? 0.716 -12.025 1.723 1.00 10.23 ? 12 LEU A CB 1
ATOM 95 C CG . LEU A 1 12 ? 2.237 -12.268 1.673 1.00 10.36 ? 12 LEU A CG 1
ATOM 96 C CD1 . LEU A 1 12 ? 2.600 -12.614 0.236 1.00 11.52 ? 12 LEU A CD1 1
ATOM 97 C CD2 . LEU A 1 12 ? 2.971 -11.074 2.186 1.00 11.72 ? 12 LEU A CD2 1
ATOM 98 N N . ASP A 1 13 ? -2.280 -13.924 2.388 1.00 10.61 ? 13 ASP A N 1
ATOM 99 C CA . ASP A 1 13 ? -3.614 -13.775 2.942 1.00 10.56 ? 13 ASP A CA 1
ATOM 100 C C . ASP A 1 13 ? -3.559 -13.063 4.310 1.00 10.40 ? 13 ASP A C 1
ATOM 101 O O . ASP A 1 13 ? -2.463 -12.921 4.945 1.00 10.62 ? 13 ASP A O 1
ATOM 102 C CB . ASP A 1 13 ? -4.313 -15.130 3.065 1.00 10.04 ? 13 ASP A CB 1
ATOM 103 C CG . ASP A 1 13 ? -5.829 -15.028 2.897 1.00 11.22 ? 13 ASP A CG 1
ATOM 104 O OD1 . ASP A 1 13 ? -6.401 -13.894 2.916 1.00 9.65 ? 13 ASP A OD1 1
ATOM 105 O OD2 . ASP A 1 13 ? -6.441 -16.109 2.680 1.00 15.57 ? 13 ASP A OD2 1
ATOM 106 N N . GLY A 1 14 ? -4.710 -12.614 4.762 1.00 11.41 ? 14 GLY A N 1
ATOM 107 C CA . GLY A 1 14 ? -4.848 -11.821 5.952 1.00 10.94 ? 14 GLY A CA 1
ATOM 108 C C . GLY A 1 14 ? -5.942 -12.218 6.906 1.00 10.87 ? 14 GLY A C 1
ATOM 109 O O . GLY A 1 14 ? -6.253 -13.399 7.062 1.00 11.25 ? 14 GLY A O 1
ATOM 110 N N . ASP A 1 15 ? -6.607 -11.213 7.494 1.00 11.18 ? 15 ASP A N 1
ATOM 111 C CA . ASP A 1 15 ? -7.445 -11.413 8.679 1.00 9.91 ? 15 ASP A CA 1
ATOM 112 C C . ASP A 1 15 ? -8.896 -10.896 8.513 1.00 10.15 ? 15 ASP A C 1
ATOM 113 O O . ASP A 1 15 ? -9.181 -10.046 7.654 1.00 10.51 ? 15 ASP A O 1
ATOM 114 C CB . ASP A 1 15 ? -6.822 -10.741 9.893 1.00 9.51 ? 15 ASP A CB 1
ATOM 115 C CG . ASP A 1 15 ? -5.614 -11.504 10.436 1.00 9.72 ? 15 ASP A CG 1
ATOM 116 O OD1 . ASP A 1 15 ? -5.832 -12.655 10.823 1.00 12.64 ? 15 ASP A OD1 1
ATOM 117 O OD2 . ASP A 1 15 ? -4.510 -10.907 10.404 1.00 10.80 ? 15 ASP A OD2 1
ATOM 118 N N . GLU A 1 16 ? -9.794 -11.493 9.311 1.00 9.54 ? 16 GLU A N 1
ATOM 119 C CA . GLU A 1 16 ? -11.128 -10.946 9.582 1.00 10.96 ? 16 GLU A CA 1
ATOM 120 C C . GLU A 1 16 ? -11.924 -10.678 8.276 1.00 10.35 ? 16 GLU A C 1
ATOM 121 O O . GLU A 1 16 ? -11.966 -11.573 7.378 1.00 9.78 ? 16 GLU A O 1
ATOM 122 C CB . GLU A 1 16 ? -11.001 -9.736 10.525 1.00 11.08 ? 16 GLU A CB 1
ATOM 123 C CG . GLU A 1 16 ? -10.529 -10.110 11.907 1.00 11.89 ? 16 GLU A CG 1
ATOM 124 C CD . GLU A 1 16 ? -10.580 -8.947 12.858 1.00 12.28 ? 16 GLU A CD 1
ATOM 125 O OE1 . GLU A 1 16 ? -10.153 -7.805 12.483 1.00 14.59 ? 16 GLU A OE1 1
ATOM 126 O OE2 . GLU A 1 16 ? -11.072 -9.213 13.994 1.00 15.72 ? 16 GLU A OE2 1
ATOM 127 N N . MET A 1 17 ? -12.548 -9.511 8.138 1.00 10.39 ? 17 MET A N 1
ATOM 128 C CA . MET A 1 17 ? -13.416 -9.269 6.968 1.00 10.21 ? 17 MET A CA 1
ATOM 129 C C . MET A 1 17 ? -12.700 -9.252 5.639 1.00 9.66 ? 17 MET A C 1
ATOM 130 O O . MET A 1 17 ? -13.234 -9.716 4.623 1.00 8.80 ? 17 MET A O 1
ATOM 131 C CB . MET A 1 17 ? -14.285 -8.042 7.165 1.00 9.93 ? 17 MET A CB 1
ATOM 132 C CG . MET A 1 17 ? -15.466 -7.953 6.173 1.00 13.20 ? 17 MET A CG 1
ATOM 133 S SD . MET A 1 17 ? -16.674 -9.229 6.610 1.00 13.11 ? 17 MET A SD 1
ATOM 134 C CE . MET A 1 17 ? -17.414 -9.574 5.077 1.00 11.09 ? 17 MET A CE 1
ATOM 135 N N . THR A 1 18 ? -11.475 -8.740 5.646 1.00 10.74 ? 18 THR A N 1
ATOM 136 C CA . THR A 1 18 ? -10.690 -8.760 4.421 1.00 11.08 ? 18 THR A CA 1
ATOM 137 C C . THR A 1 18 ? -10.339 -10.203 3.962 1.00 10.82 ? 18 THR A C 1
ATOM 138 O O . THR A 1 18 ? -10.298 -10.512 2.752 1.00 11.03 ? 18 THR A O 1
ATOM 139 C CB . THR A 1 18 ? -9.494 -7.795 4.521 1.00 10.54 ? 18 THR A CB 1
ATOM 140 O OG1 . THR A 1 18 ? -8.746 -8.027 5.748 1.00 11.63 ? 18 THR A OG1 1
ATOM 141 C CG2 . THR A 1 18 ? -10.007 -6.328 4.473 1.00 12.50 ? 18 THR A CG2 1
ATOM 142 N N . ARG A 1 19 ? -10.058 -11.073 4.931 1.00 11.13 ? 19 ARG A N 1
ATOM 143 C CA . ARG A 1 19 ? -9.841 -12.477 4.662 1.00 11.04 ? 19 ARG A CA 1
ATOM 144 C C . ARG A 1 19 ? -11.055 -13.119 4.048 1.00 11.51 ? 19 ARG A C 1
ATOM 145 O O . ARG A 1 19 ? -10.911 -13.966 3.151 1.00 10.64 ? 19 ARG A O 1
ATOM 146 C CB . ARG A 1 19 ? -9.495 -13.210 5.965 1.00 12.00 ? 19 ARG A CB 1
ATOM 147 C CG . ARG A 1 19 ? -9.111 -14.683 5.777 1.00 10.99 ? 19 ARG A CG 1
ATOM 148 C CD . ARG A 1 19 ? -8.964 -15.383 7.150 1.00 14.39 ? 19 ARG A CD 1
ATOM 149 N NE . ARG A 1 19 ? -8.511 -16.783 6.990 1.00 14.28 ? 19 ARG A NE 1
ATOM 150 C CZ . ARG A 1 19 ? -7.236 -17.165 6.909 1.00 15.71 ? 19 ARG A CZ 1
ATOM 151 N NH1 . ARG A 1 19 ? -6.922 -18.447 6.755 1.00 18.53 ? 19 ARG A NH1 1
ATOM 152 N NH2 . ARG A 1 19 ? -6.278 -16.277 6.939 1.00 13.59 ? 19 ARG A NH2 1
ATOM 153 N N . VAL A 1 20 ? -12.243 -12.731 4.527 1.00 11.03 ? 20 VAL A N 1
ATOM 154 C CA . VAL A 1 20 ? -13.562 -13.250 4.041 1.00 11.25 ? 20 VAL A CA 1
ATOM 155 C C . VAL A 1 20 ? -13.734 -12.877 2.540 1.00 11.18 ? 20 VAL A C 1
ATOM 156 O O . VAL A 1 20 ? -14.091 -13.709 1.699 1.00 8.43 ? 20 VAL A O 1
ATOM 157 C CB . VAL A 1 20 ? -14.753 -12.723 4.875 1.00 11.13 ? 20 VAL A CB 1
ATOM 158 C CG1 . VAL A 1 20 ? -16.090 -12.868 4.110 1.00 14.14 ? 20 VAL A CG1 1
ATOM 159 C CG2 . VAL A 1 20 ? -14.821 -13.394 6.251 1.00 10.71 ? 20 VAL A CG2 1
ATOM 160 N N . LEU A 1 21 ? -13.461 -11.613 2.217 1.00 11.83 ? 21 LEU A N 1
ATOM 161 C CA . LEU A 1 21 ? -13.704 -11.102 0.839 1.00 11.32 ? 21 LEU A CA 1
ATOM 162 C C . LEU A 1 21 ? -12.700 -11.553 -0.217 1.00 11.70 ? 21 LEU A C 1
ATOM 163 O O . LEU A 1 21 ? -13.036 -11.670 -1.404 1.00 10.29 ? 21 LEU A O 1
ATOM 164 C CB . LEU A 1 21 ? -13.806 -9.570 0.928 1.00 10.44 ? 21 LEU A CB 1
ATOM 165 C CG . LEU A 1 21 ? -14.960 -8.997 1.783 1.00 12.00 ? 21 LEU A CG 1
ATOM 166 C CD1 . LEU A 1 21 ? -14.752 -7.489 1.940 1.00 14.54 ? 21 LEU A CD1 1
ATOM 167 C CD2 . LEU A 1 21 ? -16.276 -9.306 1.203 1.00 15.41 ? 21 LEU A CD2 1
ATOM 168 N N . TRP A 1 22 ? -11.487 -11.891 0.236 1.00 11.16 ? 22 TRP A N 1
ATOM 169 C CA . TRP A 1 22 ? -10.334 -12.198 -0.629 1.00 11.03 ? 22 TRP A CA 1
ATOM 170 C C . TRP A 1 22 ? -10.688 -13.356 -1.602 1.00 11.13 ? 22 TRP A C 1
ATOM 171 O O . TRP A 1 22 ? -10.551 -13.183 -2.799 1.00 13.11 ? 22 TRP A O 1
ATOM 172 C CB . TRP A 1 22 ? -9.160 -12.522 0.289 1.00 10.72 ? 22 TRP A CB 1
ATOM 173 C CG . TRP A 1 22 ? -7.752 -12.584 -0.290 1.00 10.48 ? 22 TRP A CG 1
ATOM 174 C CD1 . TRP A 1 22 ? -7.003 -13.723 -0.465 1.00 11.13 ? 22 TRP A CD1 1
ATOM 175 C CD2 . TRP A 1 22 ? -6.903 -11.485 -0.626 1.00 12.15 ? 22 TRP A CD2 1
ATOM 176 N NE1 . TRP A 1 22 ? -5.745 -13.381 -0.896 1.00 11.45 ? 22 TRP A NE1 1
ATOM 177 C CE2 . TRP A 1 22 ? -5.642 -12.027 -1.001 1.00 10.63 ? 22 TRP A CE2 1
ATOM 178 C CE3 . TRP A 1 22 ? -7.062 -10.085 -0.613 1.00 13.07 ? 22 TRP A CE3 1
ATOM 179 C CZ2 . TRP A 1 22 ? -4.572 -11.230 -1.401 1.00 12.00 ? 22 TRP A CZ2 1
ATOM 180 C CZ3 . TRP A 1 22 ? -6.012 -9.296 -0.967 1.00 12.21 ? 22 TRP A CZ3 1
ATOM 181 C CH2 . TRP A 1 22 ? -4.771 -9.855 -1.360 1.00 12.68 ? 22 TRP A CH2 1
ATOM 182 N N . PRO A 1 23 ? -11.218 -14.495 -1.094 1.00 10.82 ? 23 PRO A N 1
ATOM 183 C CA . PRO A 1 23 ? -11.635 -15.556 -2.054 1.00 11.59 ? 23 PRO A CA 1
ATOM 184 C C . PRO A 1 23 ? -12.767 -15.190 -2.953 1.00 12.08 ? 23 PRO A C 1
ATOM 185 O O . PRO A 1 23 ? -12.895 -15.750 -4.051 1.00 12.89 ? 23 PRO A O 1
ATOM 186 C CB . PRO A 1 23 ? -12.080 -16.709 -1.145 1.00 12.45 ? 23 PRO A CB 1
ATOM 187 C CG . PRO A 1 23 ? -12.274 -16.144 0.172 1.00 10.73 ? 23 PRO A CG 1
ATOM 188 C CD . PRO A 1 23 ? -11.398 -14.950 0.303 1.00 12.94 ? 23 PRO A CD 1
ATOM 189 N N . LEU A 1 24 ? -13.630 -14.296 -2.487 1.00 10.46 ? 24 LEU A N 1
ATOM 190 C CA . LEU A 1 24 ? -14.773 -13.879 -3.341 1.00 12.15 ? 24 LEU A CA 1
ATOM 191 C C . LEU A 1 24 ? -14.311 -13.096 -4.516 1.00 12.62 ? 24 LEU A C 1
ATOM 192 O O . LEU A 1 24 ? -14.816 -13.275 -5.655 1.00 12.51 ? 24 LEU A O 1
ATOM 193 C CB . LEU A 1 24 ? -15.835 -13.159 -2.522 1.00 11.04 ? 24 LEU A CB 1
ATOM 194 C CG . LEU A 1 24 ? -16.269 -13.844 -1.223 1.00 14.52 ? 24 LEU A CG 1
ATOM 195 C CD1 . LEU A 1 24 ? -17.294 -12.999 -0.445 1.00 18.93 ? 24 LEU A CD1 1
ATOM 196 C CD2 . LEU A 1 24 ? -16.856 -15.228 -1.513 1.00 14.94 ? 24 LEU A CD2 1
ATOM 197 N N . ILE A 1 25 ? -13.312 -12.229 -4.263 1.00 11.57 ? 25 ILE A N 1
ATOM 198 C CA . ILE A 1 25 ? -12.629 -11.529 -5.368 1.00 12.58 ? 25 ILE A CA 1
ATOM 199 C C . ILE A 1 25 ? -12.030 -12.533 -6.365 1.00 12.48 ? 25 ILE A C 1
ATOM 200 O O . ILE A 1 25 ? -12.260 -12.449 -7.597 1.00 11.59 ? 25 ILE A O 1
ATOM 201 C CB . ILE A 1 25 ? -11.587 -10.547 -4.824 1.00 11.18 ? 25 ILE A CB 1
ATOM 202 C CG1 . ILE A 1 25 ? -12.318 -9.397 -4.147 1.00 12.06 ? 25 ILE A CG1 1
ATOM 203 C CG2 . ILE A 1 25 ? -10.648 -10.006 -5.924 1.00 10.95 ? 25 ILE A CG2 1
ATOM 204 C CD1 . ILE A 1 25 ? -11.475 -8.586 -3.269 1.00 14.14 ? 25 ILE A CD1 1
ATOM 205 N N . LYS A 1 26 ? -11.252 -13.514 -5.867 1.00 13.25 ? 26 LYS A N 1
ATOM 206 C CA . LYS A 1 26 ? -10.654 -14.518 -6.744 1.00 12.83 ? 26 LYS A CA 1
ATOM 207 C C . LYS A 1 26 ? -11.739 -15.278 -7.508 1.00 13.90 ? 26 LYS A C 1
ATOM 208 O O . LYS A 1 26 ? -11.678 -15.401 -8.770 1.00 12.77 ? 26 LYS A O 1
ATOM 209 C CB . LYS A 1 26 ? -9.785 -15.509 -5.947 1.00 11.69 ? 26 LYS A CB 1
ATOM 210 C CG . LYS A 1 26 ? -8.533 -14.879 -5.437 1.00 12.42 ? 26 LYS A CG 1
ATOM 211 C CD . LYS A 1 26 ? -7.631 -15.886 -4.759 1.00 14.10 ? 26 LYS A CD 1
ATOM 212 C CE . LYS A 1 26 ? -8.049 -16.225 -3.344 1.00 16.57 ? 26 LYS A CE 1
ATOM 213 N NZ . LYS A 1 26 ? -7.027 -17.134 -2.582 1.00 20.09 ? 26 LYS A NZ 1
ATOM 214 N N . ASP A 1 27 ? -12.755 -15.696 -6.778 1.00 13.95 ? 27 ASP A N 1
ATOM 215 C CA . ASP A 1 27 ? -13.844 -16.561 -7.314 1.00 14.95 ? 27 ASP A CA 1
ATOM 216 C C . ASP A 1 27 ? -14.636 -15.880 -8.427 1.00 15.54 ? 27 ASP A C 1
ATOM 217 O O . ASP A 1 27 ? -14.920 -16.493 -9.458 1.00 15.38 ? 27 ASP A O 1
ATOM 218 C CB . ASP A 1 27 ? -14.853 -16.945 -6.217 1.00 15.67 ? 27 ASP A CB 1
ATOM 219 C CG . ASP A 1 27 ? -14.370 -18.059 -5.271 1.00 16.52 ? 27 ASP A CG 1
ATOM 220 O OD1 . ASP A 1 27 ? -13.281 -18.644 -5.497 1.00 18.49 ? 27 ASP A OD1 1
ATOM 221 O OD2 . ASP A 1 27 ? -15.118 -18.290 -4.277 1.00 20.35 ? 27 ASP A OD2 1
ATOM 222 N N . LYS A 1 28 ? -15.002 -14.622 -8.219 1.00 14.95 ? 28 LYS A N 1
ATOM 223 C CA . LYS A 1 28 ? -15.896 -13.978 -9.194 1.00 16.69 ? 28 LYS A CA 1
ATOM 224 C C . LYS A 1 28 ? -15.240 -12.989 -10.167 1.00 14.86 ? 28 LYS A C 1
ATOM 225 O O . LYS A 1 28 ? -15.797 -12.706 -11.257 1.00 15.18 ? 28 LYS A O 1
ATOM 226 C CB . LYS A 1 28 ? -17.073 -13.421 -8.453 1.00 18.45 ? 28 LYS A CB 1
ATOM 227 C CG . LYS A 1 28 ? -18.053 -14.605 -8.047 1.00 20.24 ? 28 LYS A CG 1
ATOM 228 C CD . LYS A 1 28 ? -19.390 -14.132 -7.568 1.00 20.74 ? 28 LYS A CD 1
ATOM 229 C CE . LYS A 1 28 ? -20.222 -15.257 -6.966 1.00 20.98 ? 28 LYS A CE 1
ATOM 230 N NZ . LYS A 1 28 ? -21.242 -14.718 -5.999 0.50 18.83 ? 28 LYS A NZ 1
ATOM 231 N N . LEU A 1 29 ? -14.068 -12.481 -9.796 1.00 12.60 ? 29 LEU A N 1
ATOM 232 C CA . LEU A 1 29 ? -13.403 -11.439 -10.547 1.00 13.68 ? 29 LEU A CA 1
ATOM 233 C C . LEU A 1 29 ? -12.092 -11.847 -11.256 1.00 13.14 ? 29 LEU A C 1
ATOM 234 O O . LEU A 1 29 ? -11.647 -11.154 -12.175 1.00 13.85 ? 29 LEU A O 1
ATOM 235 C CB . LEU A 1 29 ? -13.170 -10.184 -9.648 1.00 11.92 ? 29 LEU A CB 1
ATOM 236 C CG . LEU A 1 29 ? -14.356 -9.671 -8.799 1.00 11.66 ? 29 LEU A CG 1
ATOM 237 C CD1 . LEU A 1 29 ? -13.948 -8.401 -8.111 1.00 11.98 ? 29 LEU A CD1 1
ATOM 238 C CD2 . LEU A 1 29 ? -15.616 -9.419 -9.651 1.00 14.50 ? 29 LEU A CD2 1
ATOM 239 N N . LEU A 1 30 ? -11.485 -12.966 -10.867 1.00 12.97 ? 30 LEU A N 1
ATOM 240 C CA . LEU A 1 30 ? -10.164 -13.343 -11.372 1.00 13.96 ? 30 LEU A CA 1
ATOM 241 C C . LEU A 1 30 ? -10.184 -14.757 -12.020 1.00 15.34 ? 30 LEU A C 1
ATOM 242 O O . LEU A 1 30 ? -9.906 -14.882 -13.225 1.00 14.21 ? 30 LEU A O 1
ATOM 243 C CB . LEU A 1 30 ? -9.128 -13.268 -10.268 1.00 13.72 ? 30 LEU A CB 1
ATOM 244 C CG . LEU A 1 30 ? -8.952 -11.905 -9.599 1.00 12.50 ? 30 LEU A CG 1
ATOM 245 C CD1 . LEU A 1 30 ? -7.898 -12.036 -8.499 1.00 14.63 ? 30 LEU A CD1 1
ATOM 246 C CD2 . LEU A 1 30 ? -8.607 -10.769 -10.578 1.00 12.23 ? 30 LEU A CD2 1
ATOM 247 N N . LEU A 1 31 ? -10.592 -15.736 -11.229 1.00 15.08 ? 31 LEU A N 1
ATOM 248 C CA . LEU A 1 31 ? -10.566 -17.146 -11.642 1.00 16.47 ? 31 LEU A CA 1
ATOM 249 C C . LEU A 1 31 ? -11.378 -17.474 -12.922 1.00 16.58 ? 31 LEU A C 1
ATOM 250 O O . LEU A 1 31 ? -10.937 -18.302 -13.746 1.00 17.39 ? 31 LEU A O 1
ATOM 251 C CB . LEU A 1 31 ? -10.992 -18.009 -10.446 1.00 16.64 ? 31 LEU A CB 1
ATOM 252 C CG . LEU A 1 31 ? -9.927 -18.094 -9.369 1.00 16.06 ? 31 LEU A CG 1
ATOM 253 C CD1 . LEU A 1 31 ? -10.396 -18.822 -8.124 1.00 18.55 ? 31 LEU A CD1 1
ATOM 254 C CD2 . LEU A 1 31 ? -8.614 -18.673 -9.875 1.00 17.98 ? 31 LEU A CD2 1
ATOM 255 N N . PRO A 1 32 ? -12.551 -16.844 -13.115 1.00 18.11 ? 32 PRO A N 1
ATOM 256 C CA . PRO A 1 32 ? -13.237 -17.114 -14.388 1.00 17.82 ? 32 PRO A CA 1
ATOM 257 C C . PRO A 1 32 ? -12.489 -16.661 -15.651 1.00 18.56 ? 32 PRO A C 1
ATOM 258 O O . PRO A 1 32 ? -12.772 -17.161 -16.775 1.00 18.25 ? 32 PRO A O 1
ATOM 259 C CB . PRO A 1 32 ? -14.579 -16.357 -14.227 1.00 19.31 ? 32 PRO A CB 1
ATOM 260 C CG . PRO A 1 32 ? -14.770 -16.190 -12.756 1.00 17.41 ? 32 PRO A CG 1
ATOM 261 C CD . PRO A 1 32 ? -13.351 -15.938 -12.275 1.00 17.59 ? 32 PRO A CD 1
ATOM 262 N N . PHE A 1 33 ? -11.547 -15.743 -15.502 1.00 17.04 ? 33 PHE A N 1
ATOM 263 C CA . PHE A 1 33 ? -10.921 -15.062 -16.612 1.00 17.65 ? 33 PHE A CA 1
ATOM 264 C C . PHE A 1 33 ? -9.441 -15.367 -16.774 1.00 17.39 ? 33 PHE A C 1
ATOM 265 O O . PHE A 1 33 ? -8.887 -15.106 -17.825 1.00 17.28 ? 33 PHE A O 1
ATOM 266 C CB . PHE A 1 33 ? -11.177 -13.553 -16.493 1.00 17.89 ? 33 PHE A CB 1
ATOM 267 C CG . PHE A 1 33 ? -12.600 -13.235 -16.144 1.00 16.51 ? 33 PHE A CG 1
ATOM 268 C CD1 . PHE A 1 33 ? -12.963 -12.938 -14.850 1.00 20.91 ? 33 PHE A CD1 1
ATOM 269 C CD2 . PHE A 1 33 ? -13.602 -13.319 -17.109 1.00 20.81 ? 33 PHE A CD2 1
ATOM 270 C CE1 . PHE A 1 33 ? -14.279 -12.691 -14.515 1.00 19.43 ? 33 PHE A CE1 1
ATOM 271 C CE2 . PHE A 1 33 ? -14.959 -13.108 -16.777 1.00 15.99 ? 33 PHE A CE2 1
ATOM 272 C CZ . PHE A 1 33 ? -15.303 -12.773 -15.486 1.00 19.75 ? 33 PHE A CZ 1
ATOM 273 N N . ILE A 1 34 ? -8.809 -15.890 -15.719 1.00 17.18 ? 34 ILE A N 1
ATOM 274 C CA . ILE A 1 34 ? -7.363 -16.081 -15.637 1.00 17.14 ? 34 ILE A CA 1
ATOM 275 C C . ILE A 1 34 ? -7.143 -17.435 -14.968 1.00 17.17 ? 34 ILE A C 1
ATOM 276 O O . ILE A 1 34 ? -7.793 -17.778 -14.009 1.00 16.11 ? 34 ILE A O 1
ATOM 277 C CB . ILE A 1 34 ? -6.621 -14.973 -14.740 1.00 17.09 ? 34 ILE A CB 1
ATOM 278 C CG1 . ILE A 1 34 ? -7.019 -13.570 -15.184 1.00 16.80 ? 34 ILE A CG1 1
ATOM 279 C CG2 . ILE A 1 34 ? -5.105 -15.122 -14.759 1.00 17.23 ? 34 ILE A CG2 1
ATOM 280 C CD1 . ILE A 1 34 ? -6.948 -12.558 -13.991 1.00 15.74 ? 34 ILE A CD1 1
ATOM 281 N N . ASP A 1 35 ? -6.230 -18.214 -15.537 1.00 18.38 ? 35 ASP A N 1
ATOM 282 C CA . ASP A 1 35 ? -5.731 -19.411 -14.894 1.00 19.67 ? 35 ASP A CA 1
ATOM 283 C C . ASP A 1 35 ? -4.666 -18.899 -13.907 1.00 19.00 ? 35 ASP A C 1
ATOM 284 O O . ASP A 1 35 ? -3.496 -18.792 -14.207 1.00 19.29 ? 35 ASP A O 1
ATOM 285 C CB . ASP A 1 35 ? -5.184 -20.405 -15.947 1.00 20.44 ? 35 ASP A CB 1
ATOM 286 C CG . ASP A 1 35 ? -6.293 -21.272 -16.530 1.00 26.56 ? 35 ASP A CG 1
ATOM 287 O OD1 . ASP A 1 35 ? -6.229 -21.622 -17.753 1.00 31.96 ? 35 ASP A OD1 1
ATOM 288 O OD2 . ASP A 1 35 ? -7.231 -21.596 -15.740 1.00 31.60 ? 35 ASP A OD2 1
ATOM 289 N N . LEU A 1 36 ? -5.167 -18.504 -12.741 1.00 18.96 ? 36 LEU A N 1
ATOM 290 C CA . LEU A 1 36 ? -4.397 -17.783 -11.768 1.00 18.62 ? 36 LEU A CA 1
ATOM 291 C C . LEU A 1 36 ? -3.345 -18.719 -11.164 1.00 17.87 ? 36 LEU A C 1
ATOM 292 O O . LEU A 1 36 ? -3.666 -19.804 -10.723 1.00 17.25 ? 36 LEU A O 1
ATOM 293 C CB . LEU A 1 36 ? -5.370 -17.269 -10.714 1.00 19.35 ? 36 LEU A CB 1
ATOM 294 C CG . LEU A 1 36 ? -4.999 -16.175 -9.752 1.00 21.59 ? 36 LEU A CG 1
ATOM 295 C CD1 . LEU A 1 36 ? -4.559 -14.953 -10.495 1.00 19.91 ? 36 LEU A CD1 1
ATOM 296 C CD2 . LEU A 1 36 ? -6.232 -15.903 -8.906 1.00 19.85 ? 36 LEU A CD2 1
ATOM 297 N N . GLN A 1 37 ? -2.090 -18.315 -11.234 1.00 16.94 ? 37 GLN A N 1
ATOM 298 C CA . GLN A 1 37 ? -1.008 -19.035 -10.547 1.00 17.18 ? 37 GLN A CA 1
ATOM 299 C C . GLN A 1 37 ? -0.541 -18.209 -9.377 1.00 15.14 ? 37 GLN A C 1
ATOM 300 O O . GLN A 1 37 ? -0.051 -17.106 -9.608 1.00 14.52 ? 37 GLN A O 1
ATOM 301 C CB . GLN A 1 37 ? 0.150 -19.241 -11.502 1.00 18.43 ? 37 GLN A CB 1
ATOM 302 C CG . GLN A 1 37 ? -0.165 -20.330 -12.559 1.00 20.23 ? 37 GLN A CG 1
ATOM 303 C CD . GLN A 1 37 ? 1.112 -20.679 -13.310 1.00 22.77 ? 37 GLN A CD 1
ATOM 304 O OE1 . GLN A 1 37 ? 2.132 -21.030 -12.679 1.00 26.86 ? 37 GLN A OE1 1
ATOM 305 N NE2 . GLN A 1 37 ? 1.096 -20.528 -14.639 1.00 29.30 ? 37 GLN A NE2 1
ATOM 306 N N . THR A 1 38 ? -0.693 -18.738 -8.165 1.00 14.48 ? 38 THR A N 1
ATOM 307 C CA . THR A 1 38 ? -0.116 -18.083 -6.978 1.00 15.23 ? 38 THR A CA 1
ATOM 308 C C . THR A 1 38 ? 0.622 -19.087 -6.075 1.00 15.36 ? 38 THR A C 1
ATOM 309 O O . THR A 1 38 ? 0.336 -20.311 -6.110 1.00 14.71 ? 38 THR A O 1
ATOM 310 C CB . THR A 1 38 ? -1.166 -17.275 -6.107 1.00 15.18 ? 38 THR A CB 1
ATOM 311 O OG1 . THR A 1 38 ? -1.925 -18.174 -5.292 1.00 17.38 ? 38 THR A OG1 1
ATOM 312 C CG2 . THR A 1 38 ? -2.038 -16.395 -6.983 1.00 15.48 ? 38 THR A CG2 1
ATOM 313 N N . GLU A 1 39 ? 1.539 -18.542 -5.267 1.00 13.45 ? 39 GLU A N 1
ATOM 314 C CA . GLU A 1 39 ? 2.236 -19.263 -4.228 1.00 14.59 ? 39 GLU A CA 1
ATOM 315 C C . GLU A 1 39 ? 1.640 -18.651 -2.941 1.00 13.76 ? 39 GLU A C 1
ATOM 316 O O . GLU A 1 39 ? 1.865 -17.435 -2.641 1.00 12.97 ? 39 GLU A O 1
ATOM 317 C CB . GLU A 1 39 ? 3.735 -19.047 -4.353 1.00 15.21 ? 39 GLU A CB 1
ATOM 318 C CG . GLU A 1 39 ? 4.351 -19.565 -5.622 1.00 21.62 ? 39 GLU A CG 1
ATOM 319 C CD . GLU A 1 39 ? 4.564 -21.064 -5.531 1.00 26.32 ? 39 GLU A CD 1
ATOM 320 O OE1 . GLU A 1 39 ? 5.259 -21.439 -4.572 1.00 25.92 ? 39 GLU A OE1 1
ATOM 321 O OE2 . GLU A 1 39 ? 4.044 -21.834 -6.389 1.00 30.71 ? 39 GLU A OE2 1
ATOM 322 N N . TYR A 1 40 ? 0.825 -19.452 -2.261 1.00 13.80 ? 40 TYR A N 1
ATOM 323 C CA . TYR A 1 40 ? -0.017 -18.985 -1.146 1.00 13.87 ? 40 TYR A CA 1
ATOM 324 C C . TYR A 1 40 ? 0.649 -19.037 0.207 1.00 14.68 ? 40 TYR A C 1
ATOM 325 O O . TYR A 1 40 ? 1.231 -20.075 0.581 1.00 14.61 ? 40 TYR A O 1
ATOM 326 C CB . TYR A 1 40 ? -1.308 -19.761 -1.094 1.00 14.90 ? 40 TYR A CB 1
ATOM 327 C CG . TYR A 1 40 ? -2.293 -19.360 -0.011 1.00 14.20 ? 40 TYR A CG 1
ATOM 328 C CD1 . TYR A 1 40 ? -3.221 -18.323 -0.225 1.00 15.25 ? 40 TYR A CD1 1
ATOM 329 C CD2 . TYR A 1 40 ? -2.338 -20.008 1.199 1.00 14.64 ? 40 TYR A CD2 1
ATOM 330 C CE1 . TYR A 1 40 ? -4.141 -17.974 0.737 1.00 12.78 ? 40 TYR A CE1 1
ATOM 331 C CE2 . TYR A 1 40 ? -3.267 -19.682 2.163 1.00 16.04 ? 40 TYR A CE2 1
ATOM 332 C CZ . TYR A 1 40 ? -4.162 -18.632 1.946 1.00 16.06 ? 40 TYR A CZ 1
ATOM 333 O OH . TYR A 1 40 ? -5.084 -18.281 2.908 1.00 14.19 ? 40 TYR A OH 1
ATOM 334 N N . TYR A 1 41 ? 0.643 -17.895 0.905 1.00 11.80 ? 41 TYR A N 1
ATOM 335 C CA . TYR A 1 41 ? 1.191 -17.760 2.266 1.00 13.20 ? 41 TYR A CA 1
ATOM 336 C C . TYR A 1 41 ? 0.062 -17.184 3.150 1.00 12.64 ? 41 TYR A C 1
ATOM 337 O O . TYR A 1 41 ? -0.427 -16.059 2.871 1.00 12.74 ? 41 TYR A O 1
ATOM 338 C CB . TYR A 1 41 ? 2.399 -16.812 2.312 1.00 13.02 ? 41 TYR A CB 1
ATOM 339 C CG . TYR A 1 41 ? 3.553 -17.447 1.598 1.00 11.78 ? 41 TYR A CG 1
ATOM 340 C CD1 . TYR A 1 41 ? 3.662 -17.393 0.187 1.00 10.26 ? 41 TYR A CD1 1
ATOM 341 C CD2 . TYR A 1 41 ? 4.464 -18.227 2.310 1.00 15.48 ? 41 TYR A CD2 1
ATOM 342 C CE1 . TYR A 1 41 ? 4.702 -18.056 -0.462 1.00 11.44 ? 41 TYR A CE1 1
ATOM 343 C CE2 . TYR A 1 41 ? 5.467 -18.898 1.659 1.00 14.04 ? 41 TYR A CE2 1
ATOM 344 C CZ . TYR A 1 41 ? 5.573 -18.813 0.276 1.00 12.59 ? 41 TYR A CZ 1
ATOM 345 O OH . TYR A 1 41 ? 6.583 -19.533 -0.338 1.00 12.42 ? 41 TYR A OH 1
ATOM 346 N N . ASP A 1 42 ? -0.345 -17.930 4.171 1.00 13.03 ? 42 ASP A N 1
ATOM 347 C CA . ASP A 1 42 ? -1.388 -17.490 5.094 1.00 13.48 ? 42 ASP A CA 1
ATOM 348 C C . ASP A 1 42 ? -0.796 -16.644 6.218 1.00 12.97 ? 42 ASP A C 1
ATOM 349 O O . ASP A 1 42 ? -0.252 -17.167 7.199 1.00 12.41 ? 42 ASP A O 1
ATOM 350 C CB . ASP A 1 42 ? -2.216 -18.662 5.633 1.00 14.79 ? 42 ASP A CB 1
ATOM 351 C CG . ASP A 1 42 ? -3.437 -18.220 6.427 1.00 15.33 ? 42 ASP A CG 1
ATOM 352 O OD1 . ASP A 1 42 ? -3.677 -17.016 6.587 1.00 14.76 ? 42 ASP A OD1 1
ATOM 353 O OD2 . ASP A 1 42 ? -4.151 -19.086 6.927 1.00 14.86 ? 42 ASP A OD2 1
ATOM 354 N N . LEU A 1 43 ? -0.874 -15.311 6.034 1.00 11.93 ? 43 LEU A N 1
ATOM 355 C CA . LEU A 1 43 ? -0.539 -14.360 7.085 1.00 12.39 ? 43 LEU A CA 1
ATOM 356 C C . LEU A 1 43 ? -1.702 -13.986 8.041 1.00 11.22 ? 43 LEU A C 1
ATOM 357 O O . LEU A 1 43 ? -1.582 -12.977 8.792 1.00 11.79 ? 43 LEU A O 1
ATOM 358 C CB . LEU A 1 43 ? 0.210 -13.107 6.529 1.00 11.21 ? 43 LEU A CB 1
ATOM 359 C CG . LEU A 1 43 ? 1.726 -13.292 6.276 1.00 12.94 ? 43 LEU A CG 1
ATOM 360 C CD1 . LEU A 1 43 ? 2.037 -14.446 5.318 1.00 13.54 ? 43 LEU A CD1 1
ATOM 361 C CD2 . LEU A 1 43 ? 2.378 -11.984 5.776 1.00 13.75 ? 43 LEU A CD2 1
ATOM 362 N N . GLY A 1 44 ? -2.780 -14.774 8.027 1.00 10.72 ? 44 GLY A N 1
ATOM 363 C CA . GLY A 1 44 ? -3.764 -14.709 9.124 1.00 11.66 ? 44 GLY A CA 1
ATOM 364 C C . GLY A 1 44 ? -3.050 -14.816 10.457 1.00 12.42 ? 44 GLY A C 1
ATOM 365 O O . GLY A 1 44 ? -1.969 -15.483 10.573 1.00 11.45 ? 44 GLY A O 1
ATOM 366 N N . ILE A 1 45 ? -3.601 -14.118 11.436 1.00 12.66 ? 45 ILE A N 1
ATOM 367 C CA . ILE A 1 45 ? -3.040 -14.088 12.797 1.00 13.30 ? 45 ILE A CA 1
ATOM 368 C C . ILE A 1 45 ? -2.827 -15.492 13.363 1.00 13.27 ? 45 ILE A C 1
ATOM 369 O O . ILE A 1 45 ? -1.807 -15.740 14.017 1.00 13.49 ? 45 ILE A O 1
ATOM 370 C CB . ILE A 1 45 ? -3.898 -13.162 13.740 1.00 12.76 ? 45 ILE A CB 1
ATOM 371 C CG1 . ILE A 1 45 ? -3.107 -12.775 15.002 1.00 15.21 ? 45 ILE A CG1 1
ATOM 372 C CG2 . ILE A 1 45 ? -5.262 -13.766 14.093 1.00 13.62 ? 45 ILE A CG2 1
ATOM 373 C CD1 . ILE A 1 45 ? -1.789 -12.117 14.771 1.00 15.23 ? 45 ILE A CD1 1
ATOM 374 N N . GLU A 1 46 ? -3.734 -16.420 13.093 1.00 14.05 ? 46 GLU A N 1
ATOM 375 C CA . GLU A 1 46 ? -3.578 -17.770 13.667 1.00 15.49 ? 46 GLU A CA 1
ATOM 376 C C . GLU A 1 46 ? -2.416 -18.560 13.057 1.00 14.49 ? 46 GLU A C 1
ATOM 377 O O . GLU A 1 46 ? -1.741 -19.344 13.761 1.00 14.51 ? 46 GLU A O 1
ATOM 378 C CB . GLU A 1 46 ? -4.874 -18.535 13.573 1.00 15.22 ? 46 GLU A CB 1
ATOM 379 C CG . GLU A 1 46 ? -5.954 -17.842 14.383 1.00 18.93 ? 46 GLU A CG 1
ATOM 380 C CD . GLU A 1 46 ? -7.136 -18.717 14.664 1.00 21.27 ? 46 GLU A CD 1
ATOM 381 O OE1 . GLU A 1 46 ? -7.111 -19.445 15.696 0.50 20.88 ? 46 GLU A OE1 1
ATOM 382 O OE2 . GLU A 1 46 ? -8.094 -18.645 13.882 0.75 23.33 ? 46 GLU A OE2 1
ATOM 383 N N . GLU A 1 47 ? -2.161 -18.374 11.755 1.00 14.92 ? 47 GLU A N 1
ATOM 384 C CA . GLU A 1 47 ? -1.014 -19.019 11.116 1.00 14.61 ? 47 GLU A CA 1
ATOM 385 C C . GLU A 1 47 ? 0.296 -18.373 11.551 1.00 14.06 ? 47 GLU A C 1
ATOM 386 O O . GLU A 1 47 ? 1.289 -19.080 11.741 1.00 12.60 ? 47 GLU A O 1
ATOM 387 C CB . GLU A 1 47 ? -1.114 -19.029 9.577 1.00 15.33 ? 47 GLU A CB 1
ATOM 388 C CG . GLU A 1 47 ? -0.107 -19.939 8.878 1.00 15.26 ? 47 GLU A CG 1
ATOM 389 C CD . GLU A 1 47 ? -0.243 -21.475 9.239 1.00 20.81 ? 47 GLU A CD 1
ATOM 390 O OE1 . GLU A 1 47 ? -1.175 -21.879 9.961 1.00 22.26 ? 47 GLU A OE1 1
ATOM 391 O OE2 . GLU A 1 47 ? 0.592 -22.266 8.746 0.75 23.03 ? 47 GLU A OE2 1
ATOM 392 N N . ARG A 1 48 ? 0.303 -17.037 11.682 1.00 12.59 ? 48 ARG A N 1
ATOM 393 C CA . ARG A 1 48 ? 1.450 -16.378 12.249 1.00 13.41 ? 48 ARG A CA 1
ATOM 394 C C . ARG A 1 48 ? 1.709 -16.911 13.665 1.00 13.59 ? 48 ARG A C 1
ATOM 395 O O . ARG A 1 48 ? 2.898 -17.152 14.033 1.00 12.91 ? 48 ARG A O 1
ATOM 396 C CB . ARG A 1 48 ? 1.284 -14.857 12.218 1.00 12.61 ? 48 ARG A CB 1
ATOM 397 C CG . ARG A 1 48 ? 1.622 -14.340 10.816 1.00 10.85 ? 48 ARG A CG 1
ATOM 398 C CD . ARG A 1 48 ? 1.482 -12.814 10.765 1.00 11.77 ? 48 ARG A CD 1
ATOM 399 N NE . ARG A 1 48 ? 0.061 -12.429 10.825 1.00 12.97 ? 48 ARG A NE 1
ATOM 400 C CZ . ARG A 1 48 ? -0.435 -11.352 11.439 1.00 10.34 ? 48 ARG A CZ 1
ATOM 401 N NH1 . ARG A 1 48 ? -1.733 -11.104 11.274 1.00 11.09 ? 48 ARG A NH1 1
ATOM 402 N NH2 . ARG A 1 48 ? 0.301 -10.549 12.244 1.00 10.92 ? 48 ARG A NH2 1
ATOM 403 N N . ASP A 1 49 ? 0.644 -17.110 14.445 1.00 13.57 ? 49 ASP A N 1
ATOM 404 C CA . ASP A 1 49 ? 0.839 -17.593 15.808 1.00 14.34 ? 49 ASP A CA 1
ATOM 405 C C . ASP A 1 49 ? 1.382 -19.032 15.823 1.00 14.55 ? 49 ASP A C 1
ATOM 406 O O . ASP A 1 49 ? 2.341 -19.362 16.547 1.00 15.45 ? 49 ASP A O 1
ATOM 407 C CB . ASP A 1 49 ? -0.462 -17.533 16.612 1.00 14.56 ? 49 ASP A CB 1
ATOM 408 C CG . ASP A 1 49 ? -0.229 -17.630 18.082 1.00 14.40 ? 49 ASP A CG 1
ATOM 409 O OD1 . ASP A 1 49 ? 0.419 -16.744 18.666 1.00 14.90 ? 49 ASP A OD1 1
ATOM 410 O OD2 . ASP A 1 49 ? -0.768 -18.593 18.665 1.00 18.41 ? 49 ASP A OD2 1
ATOM 411 N N . ARG A 1 50 ? 0.771 -19.887 15.043 1.00 14.89 ? 50 ARG A N 1
ATOM 412 C CA . ARG A 1 50 ? 1.208 -21.278 14.948 1.00 15.77 ? 50 ARG A CA 1
ATOM 413 C C . ARG A 1 50 ? 2.669 -21.418 14.483 1.00 15.82 ? 50 ARG A C 1
ATOM 414 O O . ARG A 1 50 ? 3.403 -22.267 15.037 1.00 15.72 ? 50 ARG A O 1
ATOM 415 C CB . ARG A 1 50 ? 0.305 -22.031 14.008 1.00 16.66 ? 50 ARG A CB 1
ATOM 416 C CG . ARG A 1 50 ? 0.610 -23.526 13.952 1.00 17.04 ? 50 ARG A CG 1
ATOM 417 C CD . ARG A 1 50 ? -0.220 -24.214 12.904 1.00 19.94 ? 50 ARG A CD 1
ATOM 418 N NE . ARG A 1 50 ? 0.330 -24.008 11.579 1.00 21.50 ? 50 ARG A NE 1
ATOM 419 C CZ . ARG A 1 50 ? 1.441 -24.579 11.125 1.00 24.47 ? 50 ARG A CZ 1
ATOM 420 N NH1 . ARG A 1 50 ? 2.136 -25.451 11.871 1.00 26.36 ? 50 ARG A NH1 1
ATOM 421 N NH2 . ARG A 1 50 ? 1.850 -24.325 9.908 1.00 23.21 ? 50 ARG A NH2 1
ATOM 422 N N . THR A 1 51 ? 3.116 -20.594 13.511 1.00 14.53 ? 51 THR A N 1
ATOM 423 C CA . THR A 1 51 ? 4.496 -20.646 12.996 1.00 14.34 ? 51 THR A CA 1
ATOM 424 C C . THR A 1 51 ? 5.477 -19.676 13.681 1.00 12.90 ? 51 THR A C 1
ATOM 425 O O . THR A 1 51 ? 6.602 -19.489 13.229 1.00 13.65 ? 51 THR A O 1
ATOM 426 C CB . THR A 1 51 ? 4.542 -20.380 11.465 1.00 13.84 ? 51 THR A CB 1
ATOM 427 O OG1 . THR A 1 51 ? 4.086 -19.024 11.199 1.00 12.73 ? 51 THR A OG1 1
ATOM 428 C CG2 . THR A 1 51 ? 3.694 -21.386 10.701 1.00 13.37 ? 51 THR A CG2 1
ATOM 429 N N . ASN A 1 52 ? 5.089 -19.066 14.796 1.00 13.96 ? 52 ASN A N 1
ATOM 430 C CA . ASN A 1 52 ? 5.948 -18.143 15.515 1.00 13.85 ? 52 ASN A CA 1
ATOM 431 C C . ASN A 1 52 ? 6.410 -16.987 14.618 1.00 14.19 ? 52 ASN A C 1
ATOM 432 O O . ASN A 1 52 ? 7.552 -16.565 14.654 1.00 11.49 ? 52 ASN A O 1
ATOM 433 C CB . ASN A 1 52 ? 7.139 -18.857 16.194 1.00 14.63 ? 52 ASN A CB 1
ATOM 434 C CG . ASN A 1 52 ? 6.675 -19.879 17.194 1.00 14.90 ? 52 ASN A CG 1
ATOM 435 O OD1 . ASN A 1 52 ? 5.701 -19.669 17.878 1.00 17.45 ? 52 ASN A OD1 1
ATOM 436 N ND2 . ASN A 1 52 ? 7.358 -21.034 17.225 0.50 13.96 ? 52 ASN A ND2 1
ATOM 437 N N . ASP A 1 53 ? 5.487 -16.578 13.735 1.00 14.20 ? 53 ASP A N 1
ATOM 438 C CA . ASP A 1 53 ? 5.691 -15.511 12.735 1.00 13.24 ? 53 ASP A CA 1
ATOM 439 C C . ASP A 1 53 ? 6.639 -15.919 11.561 1.00 13.07 ? 53 ASP A C 1
ATOM 440 O O . ASP A 1 53 ? 6.945 -15.082 10.712 1.00 11.64 ? 53 ASP A O 1
ATOM 441 C CB . ASP A 1 53 ? 6.161 -14.215 13.405 1.00 13.58 ? 53 ASP A CB 1
ATOM 442 C CG . ASP A 1 53 ? 5.753 -12.953 12.614 1.00 14.45 ? 53 ASP A CG 1
ATOM 443 O OD1 . ASP A 1 53 ? 4.682 -12.984 11.899 1.00 10.33 ? 53 ASP A OD1 1
ATOM 444 O OD2 . ASP A 1 53 ? 6.503 -11.947 12.724 1.00 14.82 ? 53 ASP A OD2 1
ATOM 445 N N . GLN A 1 54 ? 7.038 -17.204 11.476 1.00 11.53 ? 54 GLN A N 1
ATOM 446 C CA . GLN A 1 54 ? 7.900 -17.641 10.381 1.00 12.09 ? 54 GLN A CA 1
ATOM 447 C C . GLN A 1 54 ? 7.231 -17.430 9.046 1.00 10.92 ? 54 GLN A C 1
ATOM 448 O O . GLN A 1 54 ? 7.917 -17.127 8.089 1.00 11.34 ? 54 GLN A O 1
ATOM 449 C CB . GLN A 1 54 ? 8.264 -19.124 10.457 1.00 11.92 ? 54 GLN A CB 1
ATOM 450 C CG . GLN A 1 54 ? 9.328 -19.554 9.495 1.00 13.62 ? 54 GLN A CG 1
ATOM 451 C CD . GLN A 1 54 ? 10.644 -18.830 9.695 1.00 12.69 ? 54 GLN A CD 1
ATOM 452 O OE1 . GLN A 1 54 ? 11.206 -18.855 10.793 1.00 13.74 ? 54 GLN A OE1 1
ATOM 453 N NE2 . GLN A 1 54 ? 11.137 -18.169 8.653 1.00 10.99 ? 54 GLN A NE2 1
ATOM 454 N N . ILE A 1 55 ? 5.896 -17.605 8.978 1.00 11.36 ? 55 ILE A N 1
ATOM 455 C CA . ILE A 1 55 ? 5.200 -17.522 7.675 1.00 11.16 ? 55 ILE A CA 1
ATOM 456 C C . ILE A 1 55 ? 5.400 -16.137 7.000 1.00 9.81 ? 55 ILE A C 1
ATOM 457 O O . ILE A 1 55 ? 5.449 -16.045 5.817 1.00 9.47 ? 55 ILE A O 1
ATOM 458 C CB . ILE A 1 55 ? 3.686 -17.931 7.830 1.00 10.97 ? 55 ILE A CB 1
ATOM 459 C CG1 . ILE A 1 55 ? 3.076 -18.261 6.470 1.00 10.73 ? 55 ILE A CG1 1
ATOM 460 C CG2 . ILE A 1 55 ? 2.899 -16.953 8.713 1.00 11.61 ? 55 ILE A CG2 1
ATOM 461 C CD1 . ILE A 1 55 ? 3.753 -19.440 5.714 1.00 15.54 ? 55 ILE A CD1 1
ATOM 462 N N . THR A 1 56 ? 5.549 -15.099 7.800 1.00 10.88 ? 56 THR A N 1
ATOM 463 C CA . THR A 1 56 ? 5.744 -13.741 7.319 1.00 11.10 ? 56 THR A CA 1
ATOM 464 C C . THR A 1 56 ? 7.071 -13.626 6.622 1.00 10.33 ? 56 THR A C 1
ATOM 465 O O . THR A 1 56 ? 7.173 -13.087 5.509 1.00 10.70 ? 56 THR A O 1
ATOM 466 C CB . THR A 1 56 ? 5.632 -12.677 8.528 1.00 10.97 ? 56 THR A CB 1
ATOM 467 O OG1 . THR A 1 56 ? 4.385 -12.849 9.257 1.00 12.78 ? 56 THR A OG1 1
ATOM 468 C CG2 . THR A 1 56 ? 5.820 -11.234 7.973 1.00 12.67 ? 56 THR A CG2 1
ATOM 469 N N . ILE A 1 57 ? 8.106 -14.144 7.281 1.00 10.38 ? 57 ILE A N 1
ATOM 470 C CA . ILE A 1 57 ? 9.453 -14.195 6.728 1.00 10.85 ? 57 ILE A CA 1
ATOM 471 C C . ILE A 1 57 ? 9.484 -15.012 5.407 1.00 9.28 ? 57 ILE A C 1
ATOM 472 O O . ILE A 1 57 ? 9.996 -14.560 4.395 1.00 10.45 ? 57 ILE A O 1
ATOM 473 C CB . ILE A 1 57 ? 10.466 -14.784 7.732 1.00 10.17 ? 57 ILE A CB 1
ATOM 474 C CG1 . ILE A 1 57 ? 10.539 -13.886 9.004 1.00 14.24 ? 57 ILE A CG1 1
ATOM 475 C CG2 . ILE A 1 57 ? 11.835 -14.873 7.008 1.00 11.22 ? 57 ILE A CG2 1
ATOM 476 C CD1 . ILE A 1 57 ? 11.328 -14.441 10.223 1.00 16.64 ? 57 ILE A CD1 1
ATOM 477 N N . ASP A 1 58 ? 8.890 -16.185 5.435 1.00 10.82 ? 58 ASP A N 1
ATOM 478 C CA . ASP A 1 58 ? 8.847 -17.072 4.274 1.00 11.39 ? 58 ASP A CA 1
ATOM 479 C C . ASP A 1 58 ? 8.175 -16.402 3.068 1.00 10.09 ? 58 ASP A C 1
ATOM 480 O O . ASP A 1 58 ? 8.613 -16.529 1.928 1.00 10.61 ? 58 ASP A O 1
ATOM 481 C CB . ASP A 1 58 ? 8.040 -18.311 4.589 1.00 10.68 ? 58 ASP A CB 1
ATOM 482 C CG . ASP A 1 58 ? 8.638 -19.191 5.718 1.00 13.23 ? 58 ASP A CG 1
ATOM 483 O OD1 . ASP A 1 58 ? 9.780 -18.970 6.130 1.00 13.94 ? 58 ASP A OD1 1
ATOM 484 O OD2 . ASP A 1 58 ? 7.916 -20.122 6.099 1.00 14.48 ? 58 ASP A OD2 1
ATOM 485 N N . ALA A 1 59 ? 7.103 -15.659 3.324 1.00 11.07 ? 59 ALA A N 1
ATOM 486 C CA . ALA A 1 59 ? 6.422 -14.914 2.276 1.00 10.37 ? 59 ALA A CA 1
ATOM 487 C C . ALA A 1 59 ? 7.256 -13.836 1.647 1.00 9.50 ? 59 ALA A C 1
ATOM 488 O O . ALA A 1 59 ? 7.247 -13.673 0.433 1.00 9.96 ? 59 ALA A O 1
ATOM 489 C CB . ALA A 1 59 ? 5.080 -14.311 2.821 1.00 10.88 ? 59 ALA A CB 1
ATOM 490 N N . ALA A 1 60 ? 7.977 -13.072 2.474 1.00 10.06 ? 60 ALA A N 1
ATOM 491 C CA . ALA A 1 60 ? 8.914 -12.072 2.039 1.00 9.99 ? 60 ALA A CA 1
ATOM 492 C C . ALA A 1 60 ? 10.038 -12.745 1.150 1.00 11.51 ? 60 ALA A C 1
ATOM 493 O O . ALA A 1 60 ? 10.363 -12.272 0.063 1.00 11.43 ? 60 ALA A O 1
ATOM 494 C CB . ALA A 1 60 ? 9.485 -11.369 3.256 1.00 9.55 ? 60 ALA A CB 1
ATOM 495 N N . GLU A 1 61 ? 10.551 -13.902 1.591 1.00 12.15 ? 61 GLU A N 1
ATOM 496 C CA . GLU A 1 61 ? 11.483 -14.665 0.765 1.00 12.00 ? 61 GLU A CA 1
ATOM 497 C C . GLU A 1 61 ? 10.912 -15.080 -0.594 1.00 11.87 ? 61 GLU A C 1
ATOM 498 O O . GLU A 1 61 ? 11.597 -15.012 -1.603 1.00 12.08 ? 61 GLU A O 1
ATOM 499 C CB . GLU A 1 61 ? 11.959 -15.902 1.533 1.00 13.45 ? 61 GLU A CB 1
ATOM 500 C CG . GLU A 1 61 ? 12.899 -15.612 2.669 1.00 13.15 ? 61 GLU A CG 1
ATOM 501 C CD . GLU A 1 61 ? 14.259 -14.980 2.255 1.00 17.63 ? 61 GLU A CD 1
ATOM 502 O OE1 . GLU A 1 61 ? 14.786 -15.215 1.145 1.00 23.10 ? 61 GLU A OE1 1
ATOM 503 O OE2 . GLU A 1 61 ? 14.814 -14.271 3.100 1.00 24.52 ? 61 GLU A OE2 1
ATOM 504 N N . ALA A 1 62 ? 9.641 -15.452 -0.629 1.00 13.18 ? 62 ALA A N 1
ATOM 505 C CA . ALA A 1 62 ? 9.021 -15.814 -1.907 1.00 12.72 ? 62 ALA A CA 1
ATOM 506 C C . ALA A 1 62 ? 8.817 -14.619 -2.844 1.00 12.86 ? 62 ALA A C 1
ATOM 507 O O . ALA A 1 62 ? 9.039 -14.701 -4.065 1.00 14.48 ? 62 ALA A O 1
ATOM 508 C CB . ALA A 1 62 ? 7.798 -16.613 -1.685 1.00 12.65 ? 62 ALA A CB 1
ATOM 509 N N . ILE A 1 63 ? 8.539 -13.444 -2.286 1.00 13.40 ? 63 ILE A N 1
ATOM 510 C CA . ILE A 1 63 ? 8.540 -12.199 -3.098 1.00 12.48 ? 63 ILE A CA 1
ATOM 511 C C . ILE A 1 63 ? 9.923 -11.945 -3.723 1.00 12.89 ? 63 ILE A C 1
ATOM 512 O O . ILE A 1 63 ? 10.008 -11.583 -4.860 1.00 13.49 ? 63 ILE A O 1
ATOM 513 C CB . ILE A 1 63 ? 8.071 -10.983 -2.251 1.00 11.45 ? 63 ILE A CB 1
ATOM 514 C CG1 . ILE A 1 63 ? 6.613 -11.202 -1.776 1.00 10.39 ? 63 ILE A CG1 1
ATOM 515 C CG2 . ILE A 1 63 ? 8.212 -9.685 -3.033 1.00 12.23 ? 63 ILE A CG2 1
ATOM 516 C CD1 . ILE A 1 63 ? 5.994 -10.100 -0.978 1.00 12.53 ? 63 ILE A CD1 1
ATOM 517 N N . LYS A 1 64 ? 11.001 -12.165 -2.958 1.00 13.08 ? 64 LYS A N 1
ATOM 518 C CA . LYS A 1 64 ? 12.359 -12.007 -3.452 1.00 14.82 ? 64 LYS A CA 1
ATOM 519 C C . LYS A 1 64 ? 12.621 -12.988 -4.592 1.00 14.59 ? 64 LYS A C 1
ATOM 520 O O . LYS A 1 64 ? 13.237 -12.612 -5.614 1.00 16.09 ? 64 LYS A O 1
ATOM 521 C CB . LYS A 1 64 ? 13.395 -12.136 -2.337 1.00 13.61 ? 64 LYS A CB 1
ATOM 522 C CG . LYS A 1 64 ? 13.328 -10.951 -1.343 1.00 14.39 ? 64 LYS A CG 1
ATOM 523 C CD . LYS A 1 64 ? 13.981 -11.105 0.043 1.00 19.51 ? 64 LYS A CD 1
ATOM 524 C CE . LYS A 1 64 ? 15.341 -11.633 0.097 1.00 25.67 ? 64 LYS A CE 1
ATOM 525 N NZ . LYS A 1 64 ? 15.839 -11.583 1.544 1.00 22.51 ? 64 LYS A NZ 1
ATOM 526 N N . LYS A 1 65 ? 12.110 -14.192 -4.432 1.00 14.78 ? 65 LYS A N 1
ATOM 527 C CA . LYS A 1 65 ? 12.301 -15.238 -5.457 1.00 15.17 ? 65 LYS A CA 1
ATOM 528 C C . LYS A 1 65 ? 11.602 -14.958 -6.757 1.00 15.25 ? 65 LYS A C 1
ATOM 529 O O . LYS A 1 65 ? 12.207 -15.071 -7.836 1.00 14.87 ? 65 LYS A O 1
ATOM 530 C CB . LYS A 1 65 ? 11.856 -16.567 -4.916 1.00 14.72 ? 65 LYS A CB 1
ATOM 531 C CG . LYS A 1 65 ? 11.925 -17.739 -5.913 1.00 14.93 ? 65 LYS A CG 1
ATOM 532 C CD . LYS A 1 65 ? 11.461 -19.001 -5.239 1.00 17.18 ? 65 LYS A CD 1
ATOM 533 C CE . LYS A 1 65 ? 11.404 -20.208 -6.188 1.00 18.37 ? 65 LYS A CE 1
ATOM 534 N NZ . LYS A 1 65 ? 10.892 -21.426 -5.512 1.00 17.78 ? 65 LYS A NZ 1
ATOM 535 N N . TYR A 1 66 ? 10.303 -14.667 -6.674 1.00 12.74 ? 66 TYR A N 1
ATOM 536 C CA . TYR A 1 66 ? 9.443 -14.500 -7.874 1.00 14.46 ? 66 TYR A CA 1
ATOM 537 C C . TYR A 1 66 ? 9.313 -13.048 -8.388 1.00 14.80 ? 66 TYR A C 1
ATOM 538 O O . TYR A 1 66 ? 9.256 -12.818 -9.590 1.00 15.23 ? 66 TYR A O 1
ATOM 539 C CB . TYR A 1 66 ? 8.081 -15.105 -7.623 1.00 14.45 ? 66 TYR A CB 1
ATOM 540 C CG . TYR A 1 66 ? 8.067 -16.591 -7.358 1.00 16.00 ? 66 TYR A CG 1
ATOM 541 C CD1 . TYR A 1 66 ? 7.917 -17.078 -6.073 1.00 16.58 ? 66 TYR A CD1 1
ATOM 542 C CD2 . TYR A 1 66 ? 8.183 -17.504 -8.395 1.00 18.85 ? 66 TYR A CD2 1
ATOM 543 C CE1 . TYR A 1 66 ? 7.881 -18.438 -5.823 1.00 16.57 ? 66 TYR A CE1 1
ATOM 544 C CE2 . TYR A 1 66 ? 8.152 -18.841 -8.164 1.00 19.17 ? 66 TYR A CE2 1
ATOM 545 C CZ . TYR A 1 66 ? 7.974 -19.315 -6.876 1.00 18.24 ? 66 TYR A CZ 1
ATOM 546 O OH . TYR A 1 66 ? 7.970 -20.672 -6.628 1.00 18.78 ? 66 TYR A OH 1
ATOM 547 N N . GLY A 1 67 ? 9.299 -12.084 -7.457 1.00 13.00 ? 67 GLY A N 1
ATOM 548 C CA . GLY A 1 67 ? 9.481 -10.694 -7.764 1.00 12.92 ? 67 GLY A CA 1
ATOM 549 C C . GLY A 1 67 ? 8.295 -9.813 -7.343 1.00 12.86 ? 67 GLY A C 1
ATOM 550 O O . GLY A 1 67 ? 8.455 -8.596 -7.115 1.00 12.23 ? 67 GLY A O 1
ATOM 551 N N . VAL A 1 68 ? 7.135 -10.424 -7.293 1.00 11.63 ? 68 VAL A N 1
ATOM 552 C CA . VAL A 1 68 ? 5.860 -9.661 -7.052 1.00 12.32 ? 68 VAL A CA 1
ATOM 553 C C . VAL A 1 68 ? 4.943 -10.378 -6.078 1.00 11.98 ? 68 VAL A C 1
ATOM 554 O O . VAL A 1 68 ? 4.623 -11.604 -6.204 1.00 11.21 ? 68 VAL A O 1
ATOM 555 C CB . VAL A 1 68 ? 5.065 -9.316 -8.385 1.00 11.55 ? 68 VAL A CB 1
ATOM 556 C CG1 . VAL A 1 68 ? 3.812 -8.404 -8.041 1.00 14.27 ? 68 VAL A CG1 1
ATOM 557 C CG2 . VAL A 1 68 ? 5.944 -8.731 -9.466 1.00 12.13 ? 68 VAL A CG2 1
ATOM 558 N N . GLY A 1 69 ? 4.513 -9.610 -5.065 1.00 10.21 ? 69 GLY A N 1
ATOM 559 C CA . GLY A 1 69 ? 3.552 -10.105 -4.086 1.00 10.64 ? 69 GLY A CA 1
ATOM 560 C C . GLY A 1 69 ? 2.292 -9.233 -4.012 1.00 9.29 ? 69 GLY A C 1
ATOM 561 O O . GLY A 1 69 ? 2.332 -8.036 -4.400 1.00 9.93 ? 69 GLY A O 1
ATOM 562 N N . VAL A 1 70 ? 1.212 -9.894 -3.663 1.00 9.03 ? 70 VAL A N 1
ATOM 563 C CA . VAL A 1 70 ? -0.076 -9.246 -3.318 1.00 10.59 ? 70 VAL A CA 1
ATOM 564 C C . VAL A 1 70 ? -0.427 -9.607 -1.888 1.00 10.87 ? 70 VAL A C 1
ATOM 565 O O . VAL A 1 70 ? -0.437 -10.808 -1.513 1.00 12.17 ? 70 VAL A O 1
ATOM 566 C CB . VAL A 1 70 ? -1.222 -9.548 -4.332 1.00 10.95 ? 70 VAL A CB 1
ATOM 567 C CG1 . VAL A 1 70 ? -1.627 -11.012 -4.367 1.00 11.77 ? 70 VAL A CG1 1
ATOM 568 C CG2 . VAL A 1 70 ? -2.451 -8.664 -4.101 1.00 11.76 ? 70 VAL A CG2 1
ATOM 569 N N . LYS A 1 71 ? -0.691 -8.580 -1.090 1.00 9.97 ? 71 LYS A N 1
ATOM 570 C CA . LYS A 1 71 ? -0.912 -8.763 0.337 1.00 10.52 ? 71 LYS A CA 1
ATOM 571 C C . LYS A 1 71 ? -2.278 -8.256 0.783 1.00 10.68 ? 71 LYS A C 1
ATOM 572 O O . LYS A 1 71 ? -2.636 -7.084 0.541 1.00 8.32 ? 71 LYS A O 1
ATOM 573 C CB . LYS A 1 71 ? 0.143 -8.066 1.164 1.00 10.76 ? 71 LYS A CB 1
ATOM 574 C CG . LYS A 1 71 ? 0.019 -8.395 2.653 1.00 10.92 ? 71 LYS A CG 1
ATOM 575 C CD . LYS A 1 71 ? 1.043 -7.799 3.590 1.00 12.41 ? 71 LYS A CD 1
ATOM 576 C CE . LYS A 1 71 ? 0.585 -8.041 5.052 1.00 12.90 ? 71 LYS A CE 1
ATOM 577 N NZ . LYS A 1 71 ? -0.598 -7.198 5.445 1.00 10.42 ? 71 LYS A NZ 1
ATOM 578 N N . ASN A 1 72 ? -2.998 -9.132 1.469 1.00 9.27 ? 72 ASN A N 1
ATOM 579 C CA . ASN A 1 72 ? -4.244 -8.799 2.128 1.00 9.73 ? 72 ASN A CA 1
ATOM 580 C C . ASN A 1 72 ? -3.975 -8.062 3.454 1.00 8.60 ? 72 ASN A C 1
ATOM 581 O O . ASN A 1 72 ? -2.878 -8.143 4.044 1.00 10.10 ? 72 ASN A O 1
ATOM 582 C CB . ASN A 1 72 ? -5.014 -10.100 2.373 1.00 9.03 ? 72 ASN A CB 1
ATOM 583 C CG . ASN A 1 72 ? -6.522 -9.962 2.632 1.00 9.78 ? 72 ASN A CG 1
ATOM 584 O OD1 . ASN A 1 72 ? -7.228 -11.011 2.778 1.00 14.65 ? 72 ASN A OD1 1
ATOM 585 N ND2 . ASN A 1 72 ? -7.027 -8.787 2.712 1.00 5.91 ? 72 ASN A ND2 1
ATOM 586 N N . ALA A 1 73 ? -4.995 -7.331 3.917 1.00 9.90 ? 73 ALA A N 1
ATOM 587 C CA . ALA A 1 73 ? -4.926 -6.666 5.205 1.00 10.57 ? 73 ALA A CA 1
ATOM 588 C C . ALA A 1 73 ? -4.819 -7.648 6.379 1.00 9.96 ? 73 ALA A C 1
ATOM 589 O O . ALA A 1 73 ? -5.500 -8.690 6.419 1.00 9.52 ? 73 ALA A O 1
ATOM 590 C CB . ALA A 1 73 ? -6.070 -5.712 5.387 1.00 11.55 ? 73 ALA A CB 1
ATOM 591 N N . THR A 1 74 ? -3.955 -7.290 7.335 1.00 11.27 ? 74 THR A N 1
ATOM 592 C CA . THR A 1 74 ? -3.643 -8.125 8.499 1.00 10.90 ? 74 THR A CA 1
ATOM 593 C C . THR A 1 74 ? -3.794 -7.384 9.841 1.00 12.39 ? 74 THR A C 1
ATOM 594 O O . THR A 1 74 ? -3.707 -6.159 9.876 1.00 11.22 ? 74 THR A O 1
ATOM 595 C CB . THR A 1 74 ? -2.159 -8.645 8.461 1.00 8.81 ? 74 THR A CB 1
ATOM 596 O OG1 . THR A 1 74 ? -1.242 -7.609 8.151 1.00 9.15 ? 74 THR A OG1 1
ATOM 597 C CG2 . THR A 1 74 ? -2.023 -9.703 7.373 1.00 8.49 ? 74 THR A CG2 1
ATOM 598 N N . ILE A 1 75 ? -3.949 -8.146 10.905 1.00 11.39 ? 75 ILE A N 1
ATOM 599 C CA . ILE A 1 75 ? -3.914 -7.626 12.313 1.00 12.94 ? 75 ILE A CA 1
ATOM 600 C C . ILE A 1 75 ? -2.493 -7.515 12.758 1.00 12.22 ? 75 ILE A C 1
ATOM 601 O O . ILE A 1 75 ? -1.742 -8.476 12.642 1.00 10.20 ? 75 ILE A O 1
ATOM 602 C CB . ILE A 1 75 ? -4.616 -8.615 13.260 1.00 12.30 ? 75 ILE A CB 1
ATOM 603 C CG1 . ILE A 1 75 ? -6.105 -8.728 12.873 1.00 13.54 ? 75 ILE A CG1 1
ATOM 604 C CG2 . ILE A 1 75 ? -4.423 -8.282 14.724 1.00 14.28 ? 75 ILE A CG2 1
ATOM 605 C CD1 . ILE A 1 75 ? -6.792 -9.875 13.482 1.00 13.60 ? 75 ILE A CD1 1
ATOM 606 N N . THR A 1 76 ? -2.134 -6.370 13.282 1.00 14.18 ? 76 THR A N 1
ATOM 607 C CA . THR A 1 76 ? -0.907 -6.207 14.072 1.00 14.09 ? 76 THR A CA 1
ATOM 608 C C . THR A 1 76 ? -1.412 -6.215 15.556 1.00 16.07 ? 76 THR A C 1
ATOM 609 O O . THR A 1 76 ? -2.067 -5.246 15.991 1.00 15.95 ? 76 THR A O 1
ATOM 610 C CB . THR A 1 76 ? -0.235 -4.864 13.724 1.00 13.97 ? 76 THR A CB 1
ATOM 611 O OG1 . THR A 1 76 ? 0.274 -4.893 12.378 1.00 14.21 ? 76 THR A OG1 1
ATOM 612 C CG2 . THR A 1 76 ? 0.877 -4.510 14.727 1.00 15.85 ? 76 THR A CG2 1
ATOM 613 N N . PRO A 1 77 ? -1.176 -7.308 16.282 1.00 16.43 ? 77 PRO A N 1
ATOM 614 C CA . PRO A 1 77 ? -1.938 -7.529 17.513 1.00 16.88 ? 77 PRO A CA 1
ATOM 615 C C . PRO A 1 77 ? -1.480 -6.797 18.765 1.00 18.81 ? 77 PRO A C 1
ATOM 616 O O . PRO A 1 77 ? -0.330 -6.891 19.165 1.00 22.30 ? 77 PRO A O 1
ATOM 617 C CB . PRO A 1 77 ? -1.811 -9.035 17.749 1.00 17.15 ? 77 PRO A CB 1
ATOM 618 C CG . PRO A 1 77 ? -0.449 -9.375 17.177 1.00 16.16 ? 77 PRO A CG 1
ATOM 619 C CD . PRO A 1 77 ? -0.320 -8.497 15.967 1.00 16.00 ? 77 PRO A CD 1
ATOM 620 N N . ASN A 1 78 ? -2.395 -6.054 19.362 1.00 18.54 ? 78 ASN A N 1
ATOM 621 C CA . ASN A 1 78 ? -2.175 -5.521 20.732 1.00 18.01 ? 78 ASN A CA 1
ATOM 622 C C . ASN A 1 78 ? -2.611 -6.604 21.768 1.00 17.75 ? 78 ASN A C 1
ATOM 623 O O . ASN A 1 78 ? -3.009 -7.720 21.396 1.00 17.42 ? 78 ASN A O 1
ATOM 624 C CB . ASN A 1 78 ? -2.892 -4.177 20.911 1.00 18.67 ? 78 ASN A CB 1
ATOM 625 C CG . ASN A 1 78 ? -4.384 -4.283 20.751 1.00 18.03 ? 78 ASN A CG 1
ATOM 626 O OD1 . ASN A 1 78 ? -4.944 -5.378 20.724 1.00 15.95 ? 78 ASN A OD1 1
ATOM 627 N ND2 . ASN A 1 78 ? -5.054 -3.138 20.639 1.00 20.97 ? 78 ASN A ND2 1
ATOM 628 N N . GLN A 1 79 ? -2.594 -6.267 23.061 1.00 19.17 ? 79 GLN A N 1
ATOM 629 C CA . GLN A 1 79 ? -2.880 -7.265 24.074 1.00 18.83 ? 79 GLN A CA 1
ATOM 630 C C . GLN A 1 79 ? -4.352 -7.698 24.024 1.00 18.84 ? 79 GLN A C 1
ATOM 631 O O . GLN A 1 79 ? -4.679 -8.844 24.277 1.00 19.36 ? 79 GLN A O 1
ATOM 632 C CB . GLN A 1 79 ? -2.483 -6.756 25.467 1.00 20.61 ? 79 GLN A CB 1
ATOM 633 C CG . GLN A 1 79 ? -2.505 -7.866 26.536 1.00 21.48 ? 79 GLN A CG 1
ATOM 634 C CD . GLN A 1 79 ? -1.518 -8.995 26.270 1.00 23.42 ? 79 GLN A CD 1
ATOM 635 O OE1 . GLN A 1 79 ? -0.488 -8.819 25.592 1.00 25.83 ? 79 GLN A OE1 1
ATOM 636 N NE2 . GLN A 1 79 ? -1.804 -10.169 26.850 1.00 26.46 ? 79 GLN A NE2 1
ATOM 637 N N . ASP A 1 80 ? -5.237 -6.785 23.645 1.00 18.73 ? 80 ASP A N 1
ATOM 638 C CA . ASP A 1 80 ? -6.617 -7.155 23.356 1.00 18.07 ? 80 ASP A CA 1
ATOM 639 C C . ASP A 1 80 ? -6.701 -8.307 22.329 1.00 17.61 ? 80 ASP A C 1
ATOM 640 O O . ASP A 1 80 ? -7.456 -9.278 22.516 1.00 16.95 ? 80 ASP A O 1
ATOM 641 C CB . ASP A 1 80 ? -7.392 -5.910 22.837 1.00 19.71 ? 80 ASP A CB 1
ATOM 642 C CG . ASP A 1 80 ? -7.599 -4.841 23.911 0.50 20.33 ? 80 ASP A CG 1
ATOM 643 O OD1 . ASP A 1 80 ? -7.553 -5.188 25.093 1.00 26.36 ? 80 ASP A OD1 1
ATOM 644 O OD2 . ASP A 1 80 ? -7.785 -3.658 23.572 0.50 19.70 ? 80 ASP A OD2 1
ATOM 645 N N . ARG A 1 81 ? -5.909 -8.207 21.250 1.00 17.11 ? 81 ARG A N 1
ATOM 646 C CA . ARG A 1 81 ? -5.918 -9.243 20.183 1.00 16.91 ? 81 ARG A CA 1
ATOM 647 C C . ARG A 1 81 ? -5.318 -10.567 20.710 1.00 17.24 ? 81 ARG A C 1
ATOM 648 O O . ARG A 1 81 ? -5.829 -11.666 20.428 1.00 17.82 ? 81 ARG A O 1
ATOM 649 C CB . ARG A 1 81 ? -5.144 -8.770 18.950 1.00 16.51 ? 81 ARG A CB 1
ATOM 650 C CG . ARG A 1 81 ? -5.797 -7.623 18.213 1.00 17.06 ? 81 ARG A CG 1
ATOM 651 C CD . ARG A 1 81 ? -7.214 -7.929 17.774 1.00 16.65 ? 81 ARG A CD 1
ATOM 652 N NE . ARG A 1 81 ? -7.523 -7.164 16.569 1.00 18.27 ? 81 ARG A NE 1
ATOM 653 C CZ . ARG A 1 81 ? -8.533 -7.398 15.728 1.00 17.57 ? 81 ARG A CZ 1
ATOM 654 N NH1 . ARG A 1 81 ? -9.380 -8.382 15.953 1.00 14.64 ? 81 ARG A NH1 1
ATOM 655 N NH2 . ARG A 1 81 ? -8.648 -6.631 14.633 1.00 16.17 ? 81 ARG A NH2 1
ATOM 656 N N . VAL A 1 82 ? -4.233 -10.434 21.466 1.00 16.84 ? 82 VAL A N 1
ATOM 657 C CA . VAL A 1 82 ? -3.632 -11.570 22.170 1.00 17.24 ? 82 VAL A CA 1
ATOM 658 C C . VAL A 1 82 ? -4.728 -12.334 22.952 1.00 17.43 ? 82 VAL A C 1
ATOM 659 O O . VAL A 1 82 ? -4.881 -13.571 22.829 1.00 15.44 ? 82 VAL A O 1
ATOM 660 C CB . VAL A 1 82 ? -2.452 -11.122 23.047 1.00 17.98 ? 82 VAL A CB 1
ATOM 661 C CG1 . VAL A 1 82 ? -1.971 -12.251 23.984 1.00 19.29 ? 82 VAL A CG1 1
ATOM 662 C CG2 . VAL A 1 82 ? -1.301 -10.659 22.180 1.00 17.86 ? 82 VAL A CG2 1
ATOM 663 N N . GLU A 1 83 ? -5.520 -11.586 23.722 0.50 16.89 ? 83 GLU A N 1
ATOM 664 C CA . GLU A 1 83 ? -6.588 -12.196 24.495 1.00 18.40 ? 83 GLU A CA 1
ATOM 665 C C . GLU A 1 83 ? -7.635 -12.823 23.582 1.00 18.86 ? 83 GLU A C 1
ATOM 666 O O . GLU A 1 83 ? -8.008 -13.994 23.736 1.00 19.01 ? 83 GLU A O 1
ATOM 667 C CB . GLU A 1 83 ? -7.210 -11.182 25.450 1.00 18.85 ? 83 GLU A CB 1
ATOM 668 C CG . GLU A 1 83 ? -6.224 -10.600 26.427 1.00 22.04 ? 83 GLU A CG 1
ATOM 669 C CD . GLU A 1 83 ? -6.857 -9.479 27.278 0.50 19.96 ? 83 GLU A CD 1
ATOM 670 O OE1 . GLU A 1 83 ? -7.945 -8.947 27.088 0.0000 31.06 ? 83 GLU A OE1 1
ATOM 671 O OE2 . GLU A 1 83 ? -6.170 -9.006 28.205 0.50 23.80 ? 83 GLU A OE2 1
ATOM 672 N N . GLU A 1 84 ? -8.093 -12.041 22.617 1.00 17.75 ? 84 GLU A N 1
ATOM 673 C CA . GLU A 1 84 ? -9.073 -12.501 21.680 1.00 18.04 ? 84 GLU A CA 1
ATOM 674 C C . GLU A 1 84 ? -8.749 -13.849 21.041 1.00 17.30 ? 84 GLU A C 1
ATOM 675 O O . GLU A 1 84 ? -9.624 -14.701 20.907 1.00 18.04 ? 84 GLU A O 1
ATOM 676 C CB . GLU A 1 84 ? -9.236 -11.491 20.559 1.00 17.65 ? 84 GLU A CB 1
ATOM 677 C CG . GLU A 1 84 ? -10.452 -11.765 19.667 1.00 17.78 ? 84 GLU A CG 1
ATOM 678 C CD . GLU A 1 84 ? -10.562 -10.747 18.518 1.00 18.17 ? 84 GLU A CD 1
ATOM 679 O OE1 . GLU A 1 84 ? -9.685 -9.890 18.416 1.00 17.85 ? 84 GLU A OE1 1
ATOM 680 O OE2 . GLU A 1 84 ? -11.511 -10.855 17.699 1.00 20.94 ? 84 GLU A OE2 1
ATOM 681 N N . TYR A 1 85 ? -7.506 -13.982 20.573 1.00 17.55 ? 85 TYR A N 1
ATOM 682 C CA . TYR A 1 85 ? -7.079 -15.129 19.764 1.00 18.20 ? 85 TYR A CA 1
ATOM 683 C C . TYR A 1 85 ? -6.241 -16.110 20.566 1.00 18.47 ? 85 TYR A C 1
ATOM 684 O O . TYR A 1 85 ? -5.859 -17.143 20.039 1.00 19.48 ? 85 TYR A O 1
ATOM 685 C CB . TYR A 1 85 ? -6.294 -14.632 18.525 1.00 17.26 ? 85 TYR A CB 1
ATOM 686 C CG . TYR A 1 85 ? -7.210 -14.267 17.391 1.00 18.98 ? 85 TYR A CG 1
ATOM 687 C CD1 . TYR A 1 85 ? -7.718 -12.983 17.263 1.00 19.11 ? 85 TYR A CD1 1
ATOM 688 C CD2 . TYR A 1 85 ? -7.625 -15.235 16.471 1.00 20.79 ? 85 TYR A CD2 1
ATOM 689 C CE1 . TYR A 1 85 ? -8.582 -12.659 16.262 1.00 17.95 ? 85 TYR A CE1 1
ATOM 690 C CE2 . TYR A 1 85 ? -8.488 -14.907 15.454 1.00 21.26 ? 85 TYR A CE2 1
ATOM 691 C CZ . TYR A 1 85 ? -8.960 -13.637 15.355 1.00 19.17 ? 85 TYR A CZ 1
ATOM 692 O OH . TYR A 1 85 ? -9.802 -13.325 14.328 1.00 21.73 ? 85 TYR A OH 1
ATOM 693 N N . GLY A 1 86 ? -5.933 -15.791 21.829 1.00 18.71 ? 86 GLY A N 1
ATOM 694 C CA . GLY A 1 86 ? -5.092 -16.668 22.665 1.00 18.60 ? 86 GLY A CA 1
ATOM 695 C C . GLY A 1 86 ? -3.684 -16.790 22.083 1.00 18.62 ? 86 GLY A C 1
ATOM 696 O O . GLY A 1 86 ? -3.100 -17.903 22.035 1.00 19.99 ? 86 GLY A O 1
ATOM 697 N N . LEU A 1 87 ? -3.111 -15.659 21.674 1.00 17.37 ? 87 LEU A N 1
ATOM 698 C CA . LEU A 1 87 ? -1.811 -15.657 20.964 1.00 16.56 ? 87 LEU A CA 1
ATOM 699 C C . LEU A 1 87 ? -0.696 -15.836 21.951 1.00 16.55 ? 87 LEU A C 1
ATOM 700 O O . LEU A 1 87 ? -0.814 -15.450 23.137 1.00 15.73 ? 87 LEU A O 1
ATOM 701 C CB . LEU A 1 87 ? -1.586 -14.327 20.221 1.00 16.15 ? 87 LEU A CB 1
ATOM 702 C CG . LEU A 1 87 ? -2.731 -13.887 19.253 1.00 16.25 ? 87 LEU A CG 1
ATOM 703 C CD1 . LEU A 1 87 ? -2.390 -12.512 18.643 1.00 16.45 ? 87 LEU A CD1 1
ATOM 704 C CD2 . LEU A 1 87 ? -2.916 -14.963 18.174 1.00 17.23 ? 87 LEU A CD2 1
ATOM 705 N N . LYS A 1 88 ? 0.426 -16.329 21.466 1.00 16.50 ? 88 LYS A N 1
ATOM 706 C CA . LYS A 1 88 ? 1.642 -16.454 22.282 1.00 17.50 ? 88 LYS A CA 1
ATOM 707 C C . LYS A 1 88 ? 2.272 -15.117 22.648 1.00 18.52 ? 88 LYS A C 1
ATOM 708 O O . LYS A 1 88 ? 2.814 -14.935 23.758 1.00 18.72 ? 88 LYS A O 1
ATOM 709 C CB . LYS A 1 88 ? 2.659 -17.250 21.511 1.00 17.46 ? 88 LYS A CB 1
ATOM 710 C CG . LYS A 1 88 ? 2.125 -18.589 21.032 1.00 19.78 ? 88 LYS A CG 1
ATOM 711 C CD . LYS A 1 88 ? 3.167 -19.325 20.195 1.00 19.56 ? 88 LYS A CD 1
ATOM 712 C CE . LYS A 1 88 ? 2.575 -20.446 19.433 1.00 20.82 ? 88 LYS A CE 1
ATOM 713 N NZ . LYS A 1 88 ? 3.545 -21.214 18.611 1.00 24.22 ? 88 LYS A NZ 1
ATOM 714 N N . GLU A 1 89 ? 2.212 -14.170 21.712 1.00 17.46 ? 89 GLU A N 1
ATOM 715 C CA . GLU A 1 89 ? 2.734 -12.838 21.945 1.00 17.08 ? 89 GLU A CA 1
ATOM 716 C C . GLU A 1 89 ? 2.157 -11.824 20.964 1.00 15.70 ? 89 GLU A C 1
ATOM 717 O O . GLU A 1 89 ? 1.421 -12.183 20.056 1.00 16.38 ? 89 GLU A O 1
ATOM 718 C CB . GLU A 1 89 ? 4.239 -12.850 21.850 1.00 18.24 ? 89 GLU A CB 1
ATOM 719 C CG . GLU A 1 89 ? 4.793 -13.325 20.563 1.00 19.67 ? 89 GLU A CG 1
ATOM 720 C CD . GLU A 1 89 ? 6.307 -13.310 20.554 1.00 22.24 ? 89 GLU A CD 1
ATOM 721 O OE1 . GLU A 1 89 ? 6.913 -12.410 19.915 0.75 25.89 ? 89 GLU A OE1 1
ATOM 722 O OE2 . GLU A 1 89 ? 6.864 -14.243 21.179 0.75 27.88 ? 89 GLU A OE2 1
ATOM 723 N N . GLN A 1 90 ? 2.459 -10.554 21.186 1.00 15.46 ? 90 GLN A N 1
ATOM 724 C CA . GLN A 1 90 ? 2.059 -9.479 20.275 1.00 15.33 ? 90 GLN A CA 1
ATOM 725 C C . GLN A 1 90 ? 3.051 -9.479 19.138 1.00 14.71 ? 90 GLN A C 1
ATOM 726 O O . GLN A 1 90 ? 4.013 -8.697 19.145 1.00 15.21 ? 90 GLN A O 1
ATOM 727 C CB . GLN A 1 90 ? 2.111 -8.121 20.981 1.00 16.54 ? 90 GLN A CB 1
ATOM 728 C CG . GLN A 1 90 ? 1.167 -7.963 22.135 1.00 16.85 ? 90 GLN A CG 1
ATOM 729 C CD . GLN A 1 90 ? 1.282 -6.602 22.814 1.00 17.95 ? 90 GLN A CD 1
ATOM 730 O OE1 . GLN A 1 90 ? 1.779 -5.647 22.238 1.00 19.47 ? 90 GLN A OE1 1
ATOM 731 N NE2 . GLN A 1 90 ? 0.781 -6.517 24.029 1.00 20.72 ? 90 GLN A NE2 1
ATOM 732 N N . TRP A 1 91 ? 2.848 -10.386 18.181 1.00 14.18 ? 91 TRP A N 1
ATOM 733 C CA . TRP A 1 91 ? 3.663 -10.475 16.962 1.00 14.50 ? 91 TRP A CA 1
ATOM 734 C C . TRP A 1 91 ? 3.817 -9.087 16.295 1.00 15.05 ? 91 TRP A C 1
ATOM 735 O O . TRP A 1 91 ? 2.855 -8.368 16.155 1.00 13.87 ? 91 TRP A O 1
ATOM 736 C CB . TRP A 1 91 ? 2.980 -11.439 16.010 1.00 14.60 ? 91 TRP A CB 1
ATOM 737 C CG . TRP A 1 91 ? 2.761 -12.772 16.652 1.00 13.87 ? 91 TRP A CG 1
ATOM 738 C CD1 . TRP A 1 91 ? 1.570 -13.377 16.949 1.00 12.78 ? 91 TRP A CD1 1
ATOM 739 C CD2 . TRP A 1 91 ? 3.777 -13.675 17.042 1.00 13.14 ? 91 TRP A CD2 1
ATOM 740 N NE1 . TRP A 1 91 ? 1.785 -14.605 17.524 1.00 16.04 ? 91 TRP A NE1 1
ATOM 741 C CE2 . TRP A 1 91 ? 3.136 -14.818 17.589 1.00 14.60 ? 91 TRP A CE2 1
ATOM 742 C CE3 . TRP A 1 91 ? 5.178 -13.633 17.007 1.00 16.28 ? 91 TRP A CE3 1
ATOM 743 C CZ2 . TRP A 1 91 ? 3.843 -15.896 18.085 1.00 14.98 ? 91 TRP A CZ2 1
ATOM 744 C CZ3 . TRP A 1 91 ? 5.867 -14.717 17.508 1.00 16.26 ? 91 TRP A CZ3 1
ATOM 745 C CH2 . TRP A 1 91 ? 5.199 -15.809 18.057 1.00 14.23 ? 91 TRP A CH2 1
ATOM 746 N N . LYS A 1 92 ? 5.036 -8.758 15.898 1.00 13.89 ? 92 LYS A N 1
ATOM 747 C CA . LYS A 1 92 ? 5.377 -7.534 15.213 1.00 15.16 ? 92 LYS A CA 1
ATOM 748 C C . LYS A 1 92 ? 4.596 -7.394 13.872 1.00 12.98 ? 92 LYS A C 1
ATOM 749 O O . LYS A 1 92 ? 4.335 -8.373 13.182 1.00 12.67 ? 92 LYS A O 1
ATOM 750 C CB . LYS A 1 92 ? 6.888 -7.589 14.895 1.00 15.09 ? 92 LYS A CB 1
ATOM 751 C CG . LYS A 1 92 ? 7.330 -6.670 13.850 1.00 20.13 ? 92 LYS A CG 1
ATOM 752 C CD . LYS A 1 92 ? 8.814 -6.643 13.759 1.00 20.91 ? 92 LYS A CD 1
ATOM 753 C CE . LYS A 1 92 ? 9.255 -5.625 12.735 1.00 24.20 ? 92 LYS A CE 1
ATOM 754 N NZ . LYS A 1 92 ? 9.699 -4.374 13.422 0.50 22.19 ? 92 LYS A NZ 1
ATOM 755 N N . SER A 1 93 ? 4.233 -6.163 13.539 1.00 13.66 ? 93 SER A N 1
ATOM 756 C CA . SER A 1 93 ? 3.620 -5.830 12.275 1.00 11.99 ? 93 SER A CA 1
ATOM 757 C C . SER A 1 93 ? 4.196 -6.599 11.111 1.00 10.64 ? 93 SER A C 1
ATOM 758 O O . SER A 1 93 ? 5.387 -6.444 10.826 1.00 9.99 ? 93 SER A O 1
ATOM 759 C CB . SER A 1 93 ? 3.813 -4.353 11.992 1.00 10.97 ? 93 SER A CB 1
ATOM 760 O OG . SER A 1 93 ? 3.431 -4.130 10.671 1.00 11.95 ? 93 SER A OG 1
ATOM 761 N N . PRO A 1 94 ? 3.383 -7.425 10.450 1.00 12.22 ? 94 PRO A N 1
ATOM 762 C CA . PRO A 1 94 ? 3.971 -8.087 9.275 1.00 12.74 ? 94 PRO A CA 1
ATOM 763 C C . PRO A 1 94 ? 4.339 -7.140 8.136 1.00 12.72 ? 94 PRO A C 1
ATOM 764 O O . PRO A 1 94 ? 5.219 -7.471 7.331 1.00 11.59 ? 94 PRO A O 1
ATOM 765 C CB . PRO A 1 94 ? 2.894 -9.098 8.871 1.00 14.29 ? 94 PRO A CB 1
ATOM 766 C CG . PRO A 1 94 ? 1.637 -8.636 9.472 1.00 13.76 ? 94 PRO A CG 1
ATOM 767 C CD . PRO A 1 94 ? 2.037 -7.920 10.733 1.00 10.86 ? 94 PRO A CD 1
ATOM 768 N N . ASN A 1 95 ? 3.669 -5.978 8.033 1.00 11.00 ? 95 ASN A N 1
ATOM 769 C CA . ASN A 1 95 ? 4.032 -4.984 7.028 1.00 12.04 ? 95 ASN A CA 1
ATOM 770 C C . ASN A 1 95 ? 5.423 -4.454 7.308 1.00 11.38 ? 95 ASN A C 1
ATOM 771 O O . ASN A 1 95 ? 6.241 -4.348 6.412 1.00 10.36 ? 95 ASN A O 1
ATOM 772 C CB . ASN A 1 95 ? 2.996 -3.883 6.978 1.00 12.74 ? 95 ASN A CB 1
ATOM 773 C CG . ASN A 1 95 ? 1.615 -4.444 6.717 1.00 13.67 ? 95 ASN A CG 1
ATOM 774 O OD1 . ASN A 1 95 ? 1.416 -5.099 5.686 1.00 15.13 ? 95 ASN A OD1 1
ATOM 775 N ND2 . ASN A 1 95 ? 0.686 -4.277 7.682 1.00 12.53 ? 95 ASN A ND2 1
ATOM 776 N N . ALA A 1 96 ? 5.701 -4.195 8.567 1.00 10.89 ? 96 ALA A N 1
ATOM 777 C CA . ALA A 1 96 ? 7.001 -3.727 8.958 1.00 12.24 ? 96 ALA A CA 1
ATOM 778 C C . ALA A 1 96 ? 8.074 -4.784 8.658 1.00 11.01 ? 96 ALA A C 1
ATOM 779 O O . ALA A 1 96 ? 9.157 -4.446 8.194 1.00 11.92 ? 96 ALA A O 1
ATOM 780 C CB . ALA A 1 96 ? 7.026 -3.349 10.415 1.00 12.41 ? 96 ALA A CB 1
ATOM 781 N N . THR A 1 97 ? 7.776 -6.057 8.925 1.00 13.07 ? 97 THR A N 1
ATOM 782 C CA . THR A 1 97 ? 8.728 -7.125 8.614 1.00 12.81 ? 97 THR A CA 1
ATOM 783 C C . THR A 1 97 ? 9.008 -7.236 7.124 1.00 11.63 ? 97 THR A C 1
ATOM 784 O O . THR A 1 97 ? 10.155 -7.274 6.699 1.00 11.54 ? 97 THR A O 1
ATOM 785 C CB . THR A 1 97 ? 8.213 -8.471 9.183 1.00 13.47 ? 97 THR A CB 1
ATOM 786 O OG1 . THR A 1 97 ? 8.216 -8.350 10.624 1.00 14.02 ? 97 THR A OG1 1
ATOM 787 C CG2 . THR A 1 97 ? 9.066 -9.653 8.725 1.00 15.93 ? 97 THR A CG2 1
ATOM 788 N N . VAL A 1 98 ? 7.972 -7.241 6.328 1.00 10.60 ? 98 VAL A N 1
ATOM 789 C CA . VAL A 1 98 ? 8.144 -7.330 4.881 1.00 12.58 ? 98 VAL A CA 1
ATOM 790 C C . VAL A 1 98 ? 8.955 -6.131 4.338 1.00 12.89 ? 98 VAL A C 1
ATOM 791 O O . VAL A 1 98 ? 9.898 -6.306 3.573 1.00 13.58 ? 98 VAL A O 1
ATOM 792 C CB . VAL A 1 98 ? 6.811 -7.564 4.141 1.00 12.36 ? 98 VAL A CB 1
ATOM 793 C CG1 . VAL A 1 98 ? 6.970 -7.411 2.610 1.00 13.51 ? 98 VAL A CG1 1
ATOM 794 C CG2 . VAL A 1 98 ? 6.249 -8.937 4.526 1.00 13.53 ? 98 VAL A CG2 1
ATOM 795 N N A ARG A 1 99 ? 8.579 -4.925 4.764 0.60 12.45 ? 99 ARG A N 1
ATOM 796 N N B ARG A 1 99 ? 8.627 -4.919 4.768 0.40 12.54 ? 99 ARG A N 1
ATOM 797 C CA A ARG A 1 99 ? 9.265 -3.701 4.334 0.60 12.42 ? 99 ARG A CA 1
ATOM 798 C CA B ARG A 1 99 ? 9.353 -3.730 4.293 0.40 12.44 ? 99 ARG A CA 1
ATOM 799 C C A ARG A 1 99 ? 10.754 -3.734 4.699 0.60 12.90 ? 99 ARG A C 1
ATOM 800 C C B ARG A 1 99 ? 10.814 -3.729 4.703 0.40 12.84 ? 99 ARG A C 1
ATOM 801 O O A ARG A 1 99 ? 11.581 -3.327 3.881 0.60 13.78 ? 99 ARG A O 1
ATOM 802 O O B ARG A 1 99 ? 11.686 -3.274 3.952 0.40 13.46 ? 99 ARG A O 1
ATOM 803 C CB A ARG A 1 99 ? 8.580 -2.463 4.913 0.60 12.14 ? 99 ARG A CB 1
ATOM 804 C CB B ARG A 1 99 ? 8.689 -2.483 4.819 0.40 12.19 ? 99 ARG A CB 1
ATOM 805 C CG A ARG A 1 99 ? 7.205 -2.153 4.267 0.60 12.21 ? 99 ARG A CG 1
ATOM 806 C CG B ARG A 1 99 ? 7.377 -2.245 4.150 0.40 11.92 ? 99 ARG A CG 1
ATOM 807 C CD A ARG A 1 99 ? 6.706 -0.705 4.573 0.60 12.12 ? 99 ARG A CD 1
ATOM 808 C CD B ARG A 1 99 ? 6.527 -1.325 4.961 0.40 11.76 ? 99 ARG A CD 1
ATOM 809 N NE A ARG A 1 99 ? 6.847 -0.371 5.986 0.60 12.72 ? 99 ARG A NE 1
ATOM 810 N NE B ARG A 1 99 ? 5.245 -1.177 4.309 0.40 10.45 ? 99 ARG A NE 1
ATOM 811 C CZ A ARG A 1 99 ? 5.920 -0.582 6.925 0.60 11.57 ? 99 ARG A CZ 1
ATOM 812 C CZ B ARG A 1 99 ? 4.112 -0.873 4.917 0.40 11.59 ? 99 ARG A CZ 1
ATOM 813 N NH1 A ARG A 1 99 ? 4.705 -1.005 6.597 0.60 14.56 ? 99 ARG A NH1 1
ATOM 814 N NH1 B ARG A 1 99 ? 4.058 -0.654 6.231 0.40 10.47 ? 99 ARG A NH1 1
ATOM 815 N NH2 A ARG A 1 99 ? 6.199 -0.331 8.195 0.60 7.71 ? 99 ARG A NH2 1
ATOM 816 N NH2 B ARG A 1 99 ? 3.018 -0.783 4.192 0.40 6.43 ? 99 ARG A NH2 1
ATOM 817 N N . ALA A 1 100 ? 11.068 -4.209 5.911 1.00 12.57 ? 100 ALA A N 1
ATOM 818 C CA . ALA A 1 100 ? 12.434 -4.351 6.429 1.00 13.54 ? 100 ALA A CA 1
ATOM 819 C C . ALA A 1 100 ? 13.251 -5.310 5.583 1.00 13.85 ? 100 ALA A C 1
ATOM 820 O O . ALA A 1 100 ? 14.425 -5.085 5.312 1.00 14.87 ? 100 ALA A O 1
ATOM 821 C CB . ALA A 1 100 ? 12.391 -4.827 7.893 1.00 14.51 ? 100 ALA A CB 1
ATOM 822 N N . MET A 1 101 ? 12.624 -6.395 5.169 1.00 14.00 ? 101 MET A N 1
ATOM 823 C CA . MET A 1 101 ? 13.256 -7.385 4.323 1.00 14.57 ? 101 MET A CA 1
ATOM 824 C C . MET A 1 101 ? 13.452 -6.959 2.874 1.00 15.55 ? 101 MET A C 1
ATOM 825 O O . MET A 1 101 ? 14.428 -7.360 2.262 1.00 18.40 ? 101 MET A O 1
ATOM 826 C CB . MET A 1 101 ? 12.474 -8.699 4.388 1.00 13.81 ? 101 MET A CB 1
ATOM 827 C CG . MET A 1 101 ? 12.644 -9.366 5.736 1.00 14.26 ? 101 MET A CG 1
ATOM 828 S SD . MET A 1 101 ? 11.802 -10.914 5.870 1.00 17.34 ? 101 MET A SD 1
ATOM 829 C CE . MET A 1 101 ? 12.729 -11.916 4.652 1.00 18.37 ? 101 MET A CE 1
ATOM 830 N N . LEU A 1 102 ? 12.551 -6.142 2.307 1.00 14.16 ? 102 LEU A N 1
ATOM 831 C CA . LEU A 1 102 ? 12.644 -5.802 0.888 1.00 13.82 ? 102 LEU A CA 1
ATOM 832 C C . LEU A 1 102 ? 13.294 -4.404 0.639 1.00 13.00 ? 102 LEU A C 1
ATOM 833 O O . LEU A 1 102 ? 13.925 -4.176 -0.407 1.00 14.25 ? 102 LEU A O 1
ATOM 834 C CB . LEU A 1 102 ? 11.298 -5.857 0.210 1.00 13.39 ? 102 LEU A CB 1
ATOM 835 C CG . LEU A 1 102 ? 10.423 -7.131 0.357 1.00 18.28 ? 102 LEU A CG 1
ATOM 836 C CD1 . LEU A 1 102 ? 9.147 -7.048 -0.488 1.00 18.90 ? 102 LEU A CD1 1
ATOM 837 C CD2 . LEU A 1 102 ? 11.256 -8.314 0.048 1.00 18.27 ? 102 LEU A CD2 1
ATOM 838 N N . ASP A 1 103 ? 13.122 -3.501 1.592 1.00 12.55 ? 103 ASP A N 1
ATOM 839 C CA . ASP A 1 103 ? 13.427 -2.070 1.455 1.00 13.80 ? 103 ASP A CA 1
ATOM 840 C C . ASP A 1 103 ? 12.521 -1.448 0.373 1.00 13.08 ? 103 ASP A C 1
ATOM 841 O O . ASP A 1 103 ? 11.831 -2.175 -0.350 1.00 13.31 ? 103 ASP A O 1
ATOM 842 C CB . ASP A 1 103 ? 14.939 -1.850 1.106 1.00 14.08 ? 103 ASP A CB 1
ATOM 843 C CG . ASP A 1 103 ? 15.491 -0.453 1.561 1.00 17.00 ? 103 ASP A CG 1
ATOM 844 O OD1 . ASP A 1 103 ? 14.714 0.457 1.866 1.00 15.07 ? 103 ASP A OD1 1
ATOM 845 O OD2 . ASP A 1 103 ? 16.729 -0.248 1.541 1.00 19.74 ? 103 ASP A OD2 1
ATOM 846 N N . GLY A 1 104 ? 12.602 -0.113 0.210 1.00 12.65 ? 104 GLY A N 1
ATOM 847 C CA . GLY A 1 104 ? 11.935 0.585 -0.852 1.00 12.53 ? 104 GLY A CA 1
ATOM 848 C C . GLY A 1 104 ? 11.076 1.786 -0.397 1.00 12.23 ? 104 GLY A C 1
ATOM 849 O O . GLY A 1 104 ? 11.239 2.343 0.694 1.00 12.62 ? 104 GLY A O 1
ATOM 850 N N . THR A 1 105 ? 10.180 2.140 -1.286 1.00 12.05 ? 105 THR A N 1
ATOM 851 C CA . THR A 1 105 ? 9.233 3.242 -1.110 1.00 12.04 ? 105 THR A CA 1
ATOM 852 C C . THR A 1 105 ? 7.811 2.726 -1.405 1.00 12.25 ? 105 THR A C 1
ATOM 853 O O . THR A 1 105 ? 7.583 2.027 -2.396 1.00 11.99 ? 105 THR A O 1
ATOM 854 C CB . THR A 1 105 ? 9.634 4.424 -2.044 1.00 12.98 ? 105 THR A CB 1
ATOM 855 O OG1 . THR A 1 105 ? 10.973 4.847 -1.721 1.00 13.19 ? 105 THR A OG1 1
ATOM 856 C CG2 . THR A 1 105 ? 8.682 5.582 -1.963 1.00 13.07 ? 105 THR A CG2 1
ATOM 857 N N . VAL A 1 106 ? 6.862 3.118 -0.547 1.00 10.76 ? 106 VAL A N 1
ATOM 858 C CA . VAL A 1 106 ? 5.485 2.710 -0.713 1.00 11.61 ? 106 VAL A CA 1
ATOM 859 C C . VAL A 1 106 ? 4.736 3.890 -1.362 1.00 10.52 ? 106 VAL A C 1
ATOM 860 O O . VAL A 1 106 ? 4.714 5.009 -0.805 1.00 10.14 ? 106 VAL A O 1
ATOM 861 C CB . VAL A 1 106 ? 4.846 2.303 0.587 1.00 10.98 ? 106 VAL A CB 1
ATOM 862 C CG1 . VAL A 1 106 ? 3.354 1.931 0.358 1.00 12.63 ? 106 VAL A CG1 1
ATOM 863 C CG2 . VAL A 1 106 ? 5.654 1.208 1.283 1.00 13.39 ? 106 VAL A CG2 1
ATOM 864 N N . PHE A 1 107 ? 4.250 3.663 -2.575 1.00 10.44 ? 107 PHE A N 1
ATOM 865 C CA . PHE A 1 107 ? 3.480 4.663 -3.317 1.00 10.89 ? 107 PHE A CA 1
ATOM 866 C C . PHE A 1 107 ? 1.990 4.403 -3.060 1.00 10.76 ? 107 PHE A C 1
ATOM 867 O O . PHE A 1 107 ? 1.440 3.322 -3.343 1.00 10.00 ? 107 PHE A O 1
ATOM 868 C CB . PHE A 1 107 ? 3.828 4.713 -4.836 1.00 12.58 ? 107 PHE A CB 1
ATOM 869 C CG . PHE A 1 107 ? 5.244 5.172 -5.107 1.00 12.54 ? 107 PHE A CG 1
ATOM 870 C CD1 . PHE A 1 107 ? 5.578 6.511 -5.064 1.00 13.19 ? 107 PHE A CD1 1
ATOM 871 C CD2 . PHE A 1 107 ? 6.270 4.251 -5.339 1.00 15.19 ? 107 PHE A CD2 1
ATOM 872 C CE1 . PHE A 1 107 ? 6.895 6.917 -5.283 1.00 13.42 ? 107 PHE A CE1 1
ATOM 873 C CE2 . PHE A 1 107 ? 7.555 4.657 -5.523 1.00 14.16 ? 107 PHE A CE2 1
ATOM 874 C CZ . PHE A 1 107 ? 7.876 5.986 -5.505 1.00 11.38 ? 107 PHE A CZ 1
ATOM 875 N N . ARG A 1 108 ? 1.352 5.456 -2.578 1.00 11.65 ? 108 ARG A N 1
ATOM 876 C CA . ARG A 1 108 ? -0.048 5.458 -2.134 1.00 11.62 ? 108 ARG A CA 1
ATOM 877 C C . ARG A 1 108 ? -0.800 6.515 -2.949 1.00 12.70 ? 108 ARG A C 1
ATOM 878 O O . ARG A 1 108 ? -0.488 7.686 -2.820 1.00 11.51 ? 108 ARG A O 1
ATOM 879 C CB . ARG A 1 108 ? -0.058 5.886 -0.675 1.00 13.37 ? 108 ARG A CB 1
ATOM 880 C CG . ARG A 1 108 ? 0.722 4.921 0.230 1.00 17.24 ? 108 ARG A CG 1
ATOM 881 C CD . ARG A 1 108 ? -0.100 3.814 0.685 1.00 17.75 ? 108 ARG A CD 1
ATOM 882 N NE . ARG A 1 108 ? -0.968 4.276 1.753 1.00 18.44 ? 108 ARG A NE 1
ATOM 883 C CZ . ARG A 1 108 ? -2.312 4.124 1.816 1.00 20.75 ? 108 ARG A CZ 1
ATOM 884 N NH1 . ARG A 1 108 ? -2.984 3.413 0.889 1.00 18.95 ? 108 ARG A NH1 1
ATOM 885 N NH2 . ARG A 1 108 ? -2.981 4.615 2.883 1.00 19.37 ? 108 ARG A NH2 1
ATOM 886 N N . LYS A 1 109 ? -1.739 6.075 -3.778 1.00 13.83 ? 109 LYS A N 1
ATOM 887 C CA . LYS A 1 109 ? -2.474 6.972 -4.726 1.00 14.96 ? 109 LYS A CA 1
ATOM 888 C C . LYS A 1 109 ? -3.981 6.766 -4.564 1.00 15.52 ? 109 LYS A C 1
ATOM 889 O O . LYS A 1 109 ? -4.469 5.598 -4.497 1.00 13.99 ? 109 LYS A O 1
ATOM 890 C CB . LYS A 1 109 ? -2.044 6.630 -6.130 1.00 16.92 ? 109 LYS A CB 1
ATOM 891 C CG . LYS A 1 109 ? -2.730 7.547 -7.169 1.00 17.36 ? 109 LYS A CG 1
ATOM 892 C CD . LYS A 1 109 ? -2.055 7.452 -8.460 1.00 19.71 ? 109 LYS A CD 1
ATOM 893 C CE . LYS A 1 109 ? -2.655 8.477 -9.461 1.00 21.55 ? 109 LYS A CE 1
ATOM 894 N NZ . LYS A 1 109 ? -2.083 8.181 -10.782 1.00 25.04 ? 109 LYS A NZ 1
ATOM 895 N N . PRO A 1 110 ? -4.741 7.863 -4.513 1.00 14.99 ? 110 PRO A N 1
ATOM 896 C CA . PRO A 1 110 ? -6.204 7.726 -4.425 1.00 14.60 ? 110 PRO A CA 1
ATOM 897 C C . PRO A 1 110 ? -6.791 7.100 -5.689 1.00 12.62 ? 110 PRO A C 1
ATOM 898 O O . PRO A 1 110 ? -6.264 7.296 -6.809 1.00 12.87 ? 110 PRO A O 1
ATOM 899 C CB . PRO A 1 110 ? -6.699 9.176 -4.240 1.00 16.15 ? 110 PRO A CB 1
ATOM 900 C CG . PRO A 1 110 ? -5.553 10.029 -4.591 1.00 16.48 ? 110 PRO A CG 1
ATOM 901 C CD . PRO A 1 110 ? -4.303 9.281 -4.481 1.00 15.96 ? 110 PRO A CD 1
ATOM 902 N N . ILE A 1 111 ? -7.809 6.296 -5.471 1.00 13.46 ? 111 ILE A N 1
ATOM 903 C CA . ILE A 1 111 ? -8.629 5.703 -6.473 1.00 13.97 ? 111 ILE A CA 1
ATOM 904 C C . ILE A 1 111 ? -9.841 6.620 -6.528 1.00 14.77 ? 111 ILE A C 1
ATOM 905 O O . ILE A 1 111 ? -10.701 6.570 -5.658 1.00 14.51 ? 111 ILE A O 1
ATOM 906 C CB . ILE A 1 111 ? -9.044 4.291 -6.137 1.00 14.71 ? 111 ILE A CB 1
ATOM 907 C CG1 . ILE A 1 111 ? -7.814 3.402 -5.889 1.00 15.05 ? 111 ILE A CG1 1
ATOM 908 C CG2 . ILE A 1 111 ? -9.923 3.711 -7.290 1.00 14.00 ? 111 ILE A CG2 1
ATOM 909 C CD1 . ILE A 1 111 ? -8.149 2.104 -5.262 1.00 14.89 ? 111 ILE A CD1 1
ATOM 910 N N . MET A 1 112 ? -9.840 7.466 -7.549 1.00 14.88 ? 112 MET A N 1
ATOM 911 C CA . MET A 1 112 ? -10.799 8.586 -7.689 1.00 16.81 ? 112 MET A CA 1
ATOM 912 C C . MET A 1 112 ? -11.990 8.223 -8.596 1.00 16.32 ? 112 MET A C 1
ATOM 913 O O . MET A 1 112 ? -11.834 7.550 -9.626 1.00 17.40 ? 112 MET A O 1
ATOM 914 C CB . MET A 1 112 ? -10.082 9.806 -8.218 1.00 17.68 ? 112 MET A CB 1
ATOM 915 C CG . MET A 1 112 ? -9.191 10.578 -7.099 1.00 18.04 ? 112 MET A CG 1
ATOM 916 S SD . MET A 1 112 ? -8.052 11.688 -7.897 0.75 22.66 ? 112 MET A SD 1
ATOM 917 C CE . MET A 1 112 ? -9.096 12.943 -8.590 1.00 29.09 ? 112 MET A CE 1
ATOM 918 N N . VAL A 1 113 ? -13.167 8.691 -8.182 1.00 17.34 ? 113 VAL A N 1
ATOM 919 C CA . VAL A 1 113 ? -14.398 8.492 -8.894 1.00 16.32 ? 113 VAL A CA 1
ATOM 920 C C . VAL A 1 113 ? -15.034 9.898 -9.085 1.00 16.47 ? 113 VAL A C 1
ATOM 921 O O . VAL A 1 113 ? -14.942 10.777 -8.219 1.00 14.68 ? 113 VAL A O 1
ATOM 922 C CB . VAL A 1 113 ? -15.384 7.536 -8.171 1.00 16.29 ? 113 VAL A CB 1
ATOM 923 C CG1 . VAL A 1 113 ? -14.893 6.089 -8.274 1.00 15.27 ? 113 VAL A CG1 1
ATOM 924 C CG2 . VAL A 1 113 ? -15.568 7.903 -6.731 1.00 17.15 ? 113 VAL A CG2 1
ATOM 925 N N . LYS A 1 114 ? -15.644 10.086 -10.238 1.00 16.28 ? 114 LYS A N 1
ATOM 926 C CA . LYS A 1 114 ? -16.255 11.392 -10.613 1.00 16.89 ? 114 LYS A CA 1
ATOM 927 C C . LYS A 1 114 ? -17.338 11.939 -9.673 1.00 15.41 ? 114 LYS A C 1
ATOM 928 O O . LYS A 1 114 ? -17.573 13.162 -9.607 1.00 14.82 ? 114 LYS A O 1
ATOM 929 C CB . LYS A 1 114 ? -16.824 11.330 -12.045 1.00 16.44 ? 114 LYS A CB 1
ATOM 930 C CG . LYS A 1 114 ? -15.759 11.330 -13.143 0.50 17.87 ? 114 LYS A CG 1
ATOM 931 C CD . LYS A 1 114 ? -16.486 11.114 -14.571 0.0000 28.11 ? 114 LYS A CD 1
ATOM 932 C CE . LYS A 1 114 ? -15.516 11.150 -15.738 0.0000 29.45 ? 114 LYS A CE 1
ATOM 933 N NZ . LYS A 1 114 ? -16.165 10.702 -16.998 0.0000 32.43 ? 114 LYS A NZ 1
ATOM 934 N N . ASN A 1 115 ? -17.976 11.061 -8.936 1.00 15.09 ? 115 ASN A N 1
ATOM 935 C CA . ASN A 1 115 ? -19.116 11.385 -8.074 1.00 15.17 ? 115 ASN A CA 1
ATOM 936 C C . ASN A 1 115 ? -18.795 11.523 -6.582 1.00 15.24 ? 115 ASN A C 1
ATOM 937 O O . ASN A 1 115 ? -19.685 11.567 -5.761 1.00 14.12 ? 115 ASN A O 1
ATOM 938 C CB . ASN A 1 115 ? -20.265 10.389 -8.319 1.00 15.90 ? 115 ASN A CB 1
ATOM 939 C CG . ASN A 1 115 ? -19.875 8.937 -8.113 1.00 15.50 ? 115 ASN A CG 1
ATOM 940 O OD1 . ASN A 1 115 ? -18.681 8.571 -8.239 1.00 12.96 ? 115 ASN A OD1 1
ATOM 941 N ND2 . ASN A 1 115 ? -20.888 8.083 -7.838 1.00 13.77 ? 115 ASN A ND2 1
ATOM 942 N N . ILE A 1 116 ? -17.496 11.628 -6.267 1.00 15.71 ? 116 ILE A N 1
ATOM 943 C CA . ILE A 1 116 ? -17.036 11.884 -4.925 1.00 16.72 ? 116 ILE A CA 1
ATOM 944 C C . ILE A 1 116 ? -16.015 13.032 -4.925 1.00 16.99 ? 116 ILE A C 1
ATOM 945 O O . ILE A 1 116 ? -14.918 12.910 -5.439 1.00 17.77 ? 116 ILE A O 1
ATOM 946 C CB . ILE A 1 116 ? -16.458 10.656 -4.271 1.00 16.95 ? 116 ILE A CB 1
ATOM 947 C CG1 . ILE A 1 116 ? -17.572 9.603 -4.105 1.00 17.56 ? 116 ILE A CG1 1
ATOM 948 C CG2 . ILE A 1 116 ? -15.894 11.013 -2.895 1.00 17.81 ? 116 ILE A CG2 1
ATOM 949 C CD1 . ILE A 1 116 ? -17.152 8.279 -3.484 1.00 19.86 ? 116 ILE A CD1 1
ATOM 950 N N . LYS A 1 117 ? -16.434 14.133 -4.350 1.00 16.82 ? 117 LYS A N 1
ATOM 951 C CA . LYS A 1 117 ? -15.580 15.288 -4.117 1.00 17.05 ? 117 LYS A CA 1
ATOM 952 C C . LYS A 1 117 ? -14.683 15.059 -2.899 1.00 16.30 ? 117 LYS A C 1
ATOM 953 O O . LYS A 1 117 ? -15.128 14.608 -1.884 1.00 15.18 ? 117 LYS A O 1
ATOM 954 C CB . LYS A 1 117 ? -16.441 16.528 -3.850 1.00 18.26 ? 117 LYS A CB 1
ATOM 955 C CG . LYS A 1 117 ? -17.265 17.029 -4.993 0.25 16.50 ? 117 LYS A CG 1
ATOM 956 C CD . LYS A 1 117 ? -18.092 18.229 -4.539 0.25 16.91 ? 117 LYS A CD 1
ATOM 957 C CE . LYS A 1 117 ? -18.980 18.925 -4.689 0.0000 37.82 ? 117 LYS A CE 1
ATOM 958 N NZ . LYS A 1 117 ? -19.507 20.156 -4.041 0.0000 30.07 ? 117 LYS A NZ 1
ATOM 959 N N . PRO A 1 118 ? -13.435 15.503 -2.963 1.00 16.29 ? 118 PRO A N 1
ATOM 960 C CA . PRO A 1 118 ? -12.558 15.364 -1.791 1.00 15.99 ? 118 PRO A CA 1
ATOM 961 C C . PRO A 1 118 ? -13.024 16.214 -0.608 1.00 15.89 ? 118 PRO A C 1
ATOM 962 O O . PRO A 1 118 ? -13.722 17.223 -0.830 1.00 16.78 ? 118 PRO A O 1
ATOM 963 C CB . PRO A 1 118 ? -11.206 15.914 -2.296 1.00 15.28 ? 118 PRO A CB 1
ATOM 964 C CG . PRO A 1 118 ? -11.302 15.983 -3.739 1.00 18.41 ? 118 PRO A CG 1
ATOM 965 C CD . PRO A 1 118 ? -12.750 16.138 -4.088 1.00 18.25 ? 118 PRO A CD 1
ATOM 966 N N . SER A 1 119 ? -12.679 15.820 0.607 1.00 14.68 ? 119 SER A N 1
ATOM 967 C CA . SER A 1 119 ? -12.908 16.591 1.828 1.00 15.86 ? 119 SER A CA 1
ATOM 968 C C . SER A 1 119 ? -12.253 17.965 1.782 1.00 14.47 ? 119 SER A C 1
ATOM 969 O O . SER A 1 119 ? -12.821 18.923 2.313 1.00 15.30 ? 119 SER A O 1
ATOM 970 C CB . SER A 1 119 ? -12.327 15.850 3.063 1.00 15.47 ? 119 SER A CB 1
ATOM 971 O OG . SER A 1 119 ? -12.915 14.576 3.156 1.00 21.24 ? 119 SER A OG 1
ATOM 972 N N . VAL A 1 120 ? -11.076 18.041 1.191 1.00 13.91 ? 120 VAL A N 1
ATOM 973 C CA . VAL A 1 120 ? -10.327 19.305 1.082 1.00 14.69 ? 120 VAL A CA 1
ATOM 974 C C . VAL A 1 120 ? -10.771 20.008 -0.202 1.00 14.06 ? 120 VAL A C 1
ATOM 975 O O . VAL A 1 120 ? -10.540 19.531 -1.310 1.00 14.04 ? 120 VAL A O 1
ATOM 976 C CB . VAL A 1 120 ? -8.795 19.097 1.186 1.00 14.59 ? 120 VAL A CB 1
ATOM 977 C CG1 . VAL A 1 120 ? -8.024 20.429 0.989 1.00 14.38 ? 120 VAL A CG1 1
ATOM 978 C CG2 . VAL A 1 120 ? -8.461 18.456 2.528 1.00 15.11 ? 120 VAL A CG2 1
ATOM 979 N N . ARG A 1 121 ? -11.456 21.143 -0.004 1.00 15.00 ? 121 ARG A N 1
ATOM 980 C CA . ARG A 1 121 ? -12.088 21.913 -1.087 1.00 16.68 ? 121 ARG A CA 1
ATOM 981 C C . ARG A 1 121 ? -11.187 22.236 -2.252 1.00 16.61 ? 121 ARG A C 1
ATOM 982 O O . ARG A 1 121 ? -11.616 22.167 -3.431 1.00 17.95 ? 121 ARG A O 1
ATOM 983 C CB . ARG A 1 121 ? -12.642 23.221 -0.523 1.00 16.95 ? 121 ARG A CB 1
ATOM 984 C CG . ARG A 1 121 ? -13.773 23.094 0.408 1.00 20.95 ? 121 ARG A CG 1
ATOM 985 C CD . ARG A 1 121 ? -14.240 24.528 0.734 1.00 23.37 ? 121 ARG A CD 1
ATOM 986 N NE . ARG A 1 121 ? -14.732 24.578 2.078 1.00 27.98 ? 121 ARG A NE 1
ATOM 987 C CZ . ARG A 1 121 ? -15.971 24.266 2.426 1.00 30.46 ? 121 ARG A CZ 1
ATOM 988 N NH1 . ARG A 1 121 ? -16.877 23.945 1.501 1.00 32.83 ? 121 ARG A NH1 1
ATOM 989 N NH2 . ARG A 1 121 ? -16.312 24.338 3.712 1.00 33.43 ? 121 ARG A NH2 1
ATOM 990 N N . SER A 1 122 ? -9.934 22.561 -1.984 1.00 15.43 ? 122 SER A N 1
ATOM 991 C CA . SER A 1 122 ? -9.023 22.972 -3.028 1.00 15.96 ? 122 SER A CA 1
ATOM 992 C C . SER A 1 122 ? -8.523 21.862 -3.945 1.00 14.57 ? 122 SER A C 1
ATOM 993 O O . SER A 1 122 ? -8.013 22.157 -5.050 1.00 14.45 ? 122 SER A O 1
ATOM 994 C CB . SER A 1 122 ? -7.822 23.701 -2.439 1.00 15.48 ? 122 SER A CB 1
ATOM 995 O OG . SER A 1 122 ? -7.163 22.945 -1.435 1.00 14.31 ? 122 SER A OG 1
ATOM 996 N N . TRP A 1 123 ? -8.561 20.610 -3.487 1.00 14.98 ? 123 TRP A N 1
ATOM 997 C CA . TRP A 1 123 ? -7.970 19.519 -4.251 1.00 15.87 ? 123 TRP A CA 1
ATOM 998 C C . TRP A 1 123 ? -8.755 19.250 -5.539 1.00 16.97 ? 123 TRP A C 1
ATOM 999 O O . TRP A 1 123 ? -9.950 18.984 -5.518 1.00 19.34 ? 123 TRP A O 1
ATOM 1000 C CB . TRP A 1 123 ? -7.823 18.219 -3.458 1.00 14.90 ? 123 TRP A CB 1
ATOM 1001 C CG . TRP A 1 123 ? -6.903 18.297 -2.270 1.00 13.11 ? 123 TRP A CG 1
ATOM 1002 C CD1 . TRP A 1 123 ? -6.115 19.357 -1.901 1.00 14.06 ? 123 TRP A CD1 1
ATOM 1003 C CD2 . TRP A 1 123 ? -6.673 17.267 -1.297 1.00 13.77 ? 123 TRP A CD2 1
ATOM 1004 N NE1 . TRP A 1 123 ? -5.417 19.048 -0.756 1.00 13.44 ? 123 TRP A NE1 1
ATOM 1005 C CE2 . TRP A 1 123 ? -5.761 17.770 -0.361 1.00 15.08 ? 123 TRP A CE2 1
ATOM 1006 C CE3 . TRP A 1 123 ? -7.171 15.950 -1.133 1.00 13.28 ? 123 TRP A CE3 1
ATOM 1007 C CZ2 . TRP A 1 123 ? -5.292 16.984 0.733 1.00 12.82 ? 123 TRP A CZ2 1
ATOM 1008 C CZ3 . TRP A 1 123 ? -6.742 15.192 -0.067 1.00 12.55 ? 123 TRP A CZ3 1
ATOM 1009 C CH2 . TRP A 1 123 ? -5.819 15.730 0.878 1.00 12.49 ? 123 TRP A CH2 1
ATOM 1010 N N . GLN A 1 124 ? -8.059 19.359 -6.642 1.00 18.69 ? 124 GLN A N 1
ATOM 1011 C CA . GLN A 1 124 ? -8.624 19.109 -7.983 1.00 19.44 ? 124 GLN A CA 1
ATOM 1012 C C . GLN A 1 124 ? -7.854 17.986 -8.674 1.00 20.55 ? 124 GLN A C 1
ATOM 1013 O O . GLN A 1 124 ? -8.288 17.511 -9.730 1.00 22.01 ? 124 GLN A O 1
ATOM 1014 C CB . GLN A 1 124 ? -8.487 20.363 -8.861 1.00 20.79 ? 124 GLN A CB 1
ATOM 1015 C CG . GLN A 1 124 ? -8.960 21.689 -8.263 1.00 25.16 ? 124 GLN A CG 1
ATOM 1016 C CD . GLN A 1 124 ? -10.401 21.999 -8.569 1.00 30.20 ? 124 GLN A CD 1
ATOM 1017 O OE1 . GLN A 1 124 ? -10.899 22.577 -9.663 0.0000 39.91 ? 124 GLN A OE1 1
ATOM 1018 N NE2 . GLN A 1 124 ? -11.301 21.544 -7.676 1.00 37.19 ? 124 GLN A NE2 1
ATOM 1019 N N . LYS A 1 125 ? -6.697 17.594 -8.137 1.00 18.44 ? 125 LYS A N 1
ATOM 1020 C CA . LYS A 1 125 ? -5.824 16.644 -8.812 1.00 18.17 ? 125 LYS A CA 1
ATOM 1021 C C . LYS A 1 125 ? -5.316 15.648 -7.748 1.00 16.90 ? 125 LYS A C 1
ATOM 1022 O O . LYS A 1 125 ? -5.220 16.025 -6.555 1.00 15.85 ? 125 LYS A O 1
ATOM 1023 C CB . LYS A 1 125 ? -4.617 17.359 -9.407 1.00 18.84 ? 125 LYS A CB 1
ATOM 1024 C CG . LYS A 1 125 ? -4.913 18.347 -10.524 1.00 19.69 ? 125 LYS A CG 1
ATOM 1025 C CD . LYS A 1 125 ? -3.664 19.112 -10.883 1.00 20.88 ? 125 LYS A CD 1
ATOM 1026 C CE . LYS A 1 125 ? -3.930 20.035 -12.079 1.00 23.25 ? 125 LYS A CE 1
ATOM 1027 N NZ . LYS A 1 125 ? -2.845 21.062 -12.261 1.00 26.79 ? 125 LYS A NZ 1
ATOM 1028 N N . PRO A 1 126 ? -5.015 14.393 -8.157 1.00 15.47 ? 126 PRO A N 1
ATOM 1029 C CA . PRO A 1 126 ? -4.564 13.462 -7.127 1.00 15.73 ? 126 PRO A CA 1
ATOM 1030 C C . PRO A 1 126 ? -3.250 13.940 -6.477 1.00 13.96 ? 126 PRO A C 1
ATOM 1031 O O . PRO A 1 126 ? -2.464 14.654 -7.089 1.00 14.60 ? 126 PRO A O 1
ATOM 1032 C CB . PRO A 1 126 ? -4.315 12.143 -7.877 1.00 15.81 ? 126 PRO A CB 1
ATOM 1033 C CG . PRO A 1 126 ? -4.201 12.537 -9.300 1.00 17.25 ? 126 PRO A CG 1
ATOM 1034 C CD . PRO A 1 126 ? -5.050 13.769 -9.485 1.00 15.65 ? 126 PRO A CD 1
ATOM 1035 N N . ILE A 1 127 ? -3.093 13.556 -5.226 1.00 12.92 ? 127 ILE A N 1
ATOM 1036 C CA . ILE A 1 127 ? -1.862 13.657 -4.469 1.00 12.93 ? 127 ILE A CA 1
ATOM 1037 C C . ILE A 1 127 ? -1.413 12.206 -4.180 1.00 12.54 ? 127 ILE A C 1
ATOM 1038 O O . ILE A 1 127 ? -2.160 11.392 -3.599 1.00 11.62 ? 127 ILE A O 1
ATOM 1039 C CB . ILE A 1 127 ? -2.136 14.417 -3.142 1.00 13.54 ? 127 ILE A CB 1
ATOM 1040 C CG1 . ILE A 1 127 ? -2.666 15.826 -3.436 1.00 13.79 ? 127 ILE A CG1 1
ATOM 1041 C CG2 . ILE A 1 127 ? -0.967 14.355 -2.224 1.00 14.96 ? 127 ILE A CG2 1
ATOM 1042 C CD1 . ILE A 1 127 ? -3.270 16.547 -2.237 1.00 15.02 ? 127 ILE A CD1 1
ATOM 1043 N N . VAL A 1 128 ? -0.173 11.907 -4.551 1.00 11.23 ? 128 VAL A N 1
ATOM 1044 C CA . VAL A 1 128 ? 0.458 10.614 -4.276 1.00 12.54 ? 128 VAL A CA 1
ATOM 1045 C C . VAL A 1 128 ? 1.418 10.813 -3.145 1.00 10.31 ? 128 VAL A C 1
ATOM 1046 O O . VAL A 1 128 ? 2.178 11.787 -3.120 1.00 10.45 ? 128 VAL A O 1
ATOM 1047 C CB . VAL A 1 128 ? 1.190 10.077 -5.513 1.00 12.41 ? 128 VAL A CB 1
ATOM 1048 C CG1 . VAL A 1 128 ? 1.846 8.715 -5.199 1.00 14.29 ? 128 VAL A CG1 1
ATOM 1049 C CG2 . VAL A 1 128 ? 0.221 10.023 -6.731 1.00 14.67 ? 128 VAL A CG2 1
ATOM 1050 N N . VAL A 1 129 ? 1.361 9.922 -2.161 1.00 9.56 ? 129 VAL A N 1
ATOM 1051 C CA . VAL A 1 129 ? 2.337 9.887 -1.112 1.00 9.93 ? 129 VAL A CA 1
ATOM 1052 C C . VAL A 1 129 ? 3.373 8.796 -1.364 1.00 10.28 ? 129 VAL A C 1
ATOM 1053 O O . VAL A 1 129 ? 3.015 7.614 -1.592 1.00 11.85 ? 129 VAL A O 1
ATOM 1054 C CB . VAL A 1 129 ? 1.672 9.757 0.291 1.00 8.64 ? 129 VAL A CB 1
ATOM 1055 C CG1 . VAL A 1 129 ? 2.666 9.525 1.382 1.00 11.30 ? 129 VAL A CG1 1
ATOM 1056 C CG2 . VAL A 1 129 ? 0.806 10.959 0.574 1.00 11.99 ? 129 VAL A CG2 1
ATOM 1057 N N . GLY A 1 130 ? 4.641 9.184 -1.337 1.00 11.37 ? 130 GLY A N 1
ATOM 1058 C CA . GLY A 1 130 ? 5.756 8.221 -1.505 1.00 11.17 ? 130 GLY A CA 1
ATOM 1059 C C . GLY A 1 130 ? 6.405 8.085 -0.154 1.00 11.72 ? 130 GLY A C 1
ATOM 1060 O O . GLY A 1 130 ? 7.155 8.970 0.279 1.00 12.40 ? 130 GLY A O 1
ATOM 1061 N N . ARG A 1 131 ? 6.111 6.963 0.495 1.00 10.61 ? 131 ARG A N 1
ATOM 1062 C CA . ARG A 1 131 ? 6.509 6.737 1.870 1.00 10.13 ? 131 ARG A CA 1
ATOM 1063 C C . ARG A 1 131 ? 7.761 5.864 1.919 1.00 9.52 ? 131 ARG A C 1
ATOM 1064 O O . ARG A 1 131 ? 7.734 4.705 1.434 1.00 10.52 ? 131 ARG A O 1
ATOM 1065 C CB . ARG A 1 131 ? 5.382 6.046 2.576 1.00 10.11 ? 131 ARG A CB 1
ATOM 1066 C CG . ARG A 1 131 ? 5.795 5.549 3.971 1.00 12.86 ? 131 ARG A CG 1
ATOM 1067 C CD . ARG A 1 131 ? 4.910 4.482 4.405 1.00 17.89 ? 131 ARG A CD 1
ATOM 1068 N NE . ARG A 1 131 ? 5.249 3.962 5.729 1.00 17.24 ? 131 ARG A NE 1
ATOM 1069 C CZ . ARG A 1 131 ? 4.458 3.178 6.443 1.00 14.11 ? 131 ARG A CZ 1
ATOM 1070 N NH1 . ARG A 1 131 ? 3.277 2.862 6.003 1.00 16.34 ? 131 ARG A NH1 1
ATOM 1071 N NH2 . ARG A 1 131 ? 4.846 2.729 7.636 1.00 11.07 ? 131 ARG A NH2 1
ATOM 1072 N N . HIS A 1 132 ? 8.839 6.400 2.495 1.00 9.63 ? 132 HIS A N 1
ATOM 1073 C CA . HIS A 1 132 ? 10.070 5.606 2.755 1.00 11.17 ? 132 HIS A CA 1
ATOM 1074 C C . HIS A 1 132 ? 9.676 4.377 3.599 1.00 12.02 ? 132 HIS A C 1
ATOM 1075 O O . HIS A 1 132 ? 9.105 4.528 4.689 1.00 11.34 ? 132 HIS A O 1
ATOM 1076 C CB . HIS A 1 132 ? 11.122 6.476 3.466 1.00 10.90 ? 132 HIS A CB 1
ATOM 1077 C CG . HIS A 1 132 ? 12.467 5.804 3.604 1.00 10.76 ? 132 HIS A CG 1
ATOM 1078 N ND1 . HIS A 1 132 ? 13.453 6.263 4.446 1.00 11.76 ? 132 HIS A ND1 1
ATOM 1079 C CD2 . HIS A 1 132 ? 12.984 4.722 2.964 1.00 9.53 ? 132 HIS A CD2 1
ATOM 1080 C CE1 . HIS A 1 132 ? 14.523 5.483 4.334 1.00 11.93 ? 132 HIS A CE1 1
ATOM 1081 N NE2 . HIS A 1 132 ? 14.263 4.537 3.436 1.00 9.53 ? 132 HIS A NE2 1
ATOM 1082 N N . ALA A 1 133 ? 9.959 3.149 3.125 1.00 12.08 ? 133 ALA A N 1
ATOM 1083 C CA . ALA A 1 133 ? 9.448 1.906 3.716 1.00 12.86 ? 133 ALA A CA 1
ATOM 1084 C C . ALA A 1 133 ? 10.331 1.370 4.856 1.00 12.51 ? 133 ALA A C 1
ATOM 1085 O O . ALA A 1 133 ? 9.903 0.496 5.574 1.00 13.65 ? 133 ALA A O 1
ATOM 1086 C CB . ALA A 1 133 ? 9.326 0.828 2.615 1.00 13.81 ? 133 ALA A CB 1
ATOM 1087 N N . TYR A 1 134 ? 11.543 1.926 5.032 1.00 12.98 ? 134 TYR A N 1
ATOM 1088 C CA . TYR A 1 134 ? 12.578 1.345 5.869 1.00 13.13 ? 134 TYR A CA 1
ATOM 1089 C C . TYR A 1 134 ? 12.960 2.202 7.074 1.00 13.06 ? 134 TYR A C 1
ATOM 1090 O O . TYR A 1 134 ? 13.132 3.412 6.959 1.00 12.76 ? 134 TYR A O 1
ATOM 1091 C CB . TYR A 1 134 ? 13.825 1.131 4.991 1.00 15.08 ? 134 TYR A CB 1
ATOM 1092 C CG . TYR A 1 134 ? 14.877 0.355 5.713 1.00 15.01 ? 134 TYR A CG 1
ATOM 1093 C CD1 . TYR A 1 134 ? 14.777 -1.036 5.765 1.00 18.62 ? 134 TYR A CD1 1
ATOM 1094 C CD2 . TYR A 1 134 ? 15.912 1.000 6.411 1.00 18.06 ? 134 TYR A CD2 1
ATOM 1095 C CE1 . TYR A 1 134 ? 15.711 -1.792 6.444 1.00 17.98 ? 134 TYR A CE1 1
ATOM 1096 C CE2 . TYR A 1 134 ? 16.870 0.221 7.113 1.00 20.65 ? 134 TYR A CE2 1
ATOM 1097 C CZ . TYR A 1 134 ? 16.732 -1.168 7.102 1.00 21.75 ? 134 TYR A CZ 1
ATOM 1098 O OH . TYR A 1 134 ? 17.553 -2.025 7.795 1.00 23.89 ? 134 TYR A OH 1
ATOM 1099 N N . GLY A 1 135 ? 13.112 1.563 8.233 1.00 12.93 ? 135 GLY A N 1
ATOM 1100 C CA . GLY A 1 135 ? 13.783 2.181 9.383 1.00 12.92 ? 135 GLY A CA 1
ATOM 1101 C C . GLY A 1 135 ? 12.944 3.149 10.193 1.00 12.77 ? 135 GLY A C 1
ATOM 1102 O O . GLY A 1 135 ? 11.719 3.054 10.247 1.00 12.34 ? 135 GLY A O 1
ATOM 1103 N N . ASP A 1 136 ? 13.636 4.110 10.797 1.00 13.75 ? 136 ASP A N 1
ATOM 1104 C CA . ASP A 1 136 ? 13.064 5.022 11.741 1.00 13.28 ? 136 ASP A CA 1
ATOM 1105 C C . ASP A 1 136 ? 12.349 4.224 12.808 1.00 13.38 ? 136 ASP A C 1
ATOM 1106 O O . ASP A 1 136 ? 12.833 3.128 13.168 1.00 13.29 ? 136 ASP A O 1
ATOM 1107 C CB . ASP A 1 136 ? 12.195 6.090 11.011 1.00 12.65 ? 136 ASP A CB 1
ATOM 1108 C CG . ASP A 1 136 ? 13.011 6.973 10.040 1.00 13.87 ? 136 ASP A CG 1
ATOM 1109 O OD1 . ASP A 1 136 ? 14.280 6.937 10.032 1.00 11.61 ? 136 ASP A OD1 1
ATOM 1110 O OD2 . ASP A 1 136 ? 12.349 7.716 9.281 1.00 12.20 ? 136 ASP A OD2 1
ATOM 1111 N N . PHE A 1 137 ? 11.231 4.689 13.357 1.00 13.39 ? 137 PHE A N 1
ATOM 1112 C CA . PHE A 1 137 ? 10.747 4.032 14.562 1.00 13.62 ? 137 PHE A CA 1
ATOM 1113 C C . PHE A 1 137 ? 10.067 2.669 14.339 1.00 12.82 ? 137 PHE A C 1
ATOM 1114 O O . PHE A 1 137 ? 9.764 1.993 15.295 1.00 13.91 ? 137 PHE A O 1
ATOM 1115 C CB . PHE A 1 137 ? 9.915 5.016 15.411 1.00 14.63 ? 137 PHE A CB 1
ATOM 1116 C CG . PHE A 1 137 ? 8.421 4.916 15.200 1.00 15.03 ? 137 PHE A CG 1
ATOM 1117 C CD1 . PHE A 1 137 ? 7.572 4.681 16.276 1.00 16.63 ? 137 PHE A CD1 1
ATOM 1118 C CD2 . PHE A 1 137 ? 7.876 4.976 13.942 1.00 16.99 ? 137 PHE A CD2 1
ATOM 1119 C CE1 . PHE A 1 137 ? 6.183 4.579 16.077 1.00 19.38 ? 137 PHE A CE1 1
ATOM 1120 C CE2 . PHE A 1 137 ? 6.470 4.873 13.751 1.00 17.42 ? 137 PHE A CE2 1
ATOM 1121 C CZ . PHE A 1 137 ? 5.662 4.657 14.778 1.00 17.56 ? 137 PHE A CZ 1
ATOM 1122 N N . TYR A 1 138 ? 9.885 2.239 13.089 1.00 12.37 ? 138 TYR A N 1
ATOM 1123 C CA . TYR A 1 138 ? 9.427 0.903 12.792 1.00 14.62 ? 138 TYR A CA 1
ATOM 1124 C C . TYR A 1 138 ? 10.468 -0.187 13.184 1.00 15.65 ? 138 TYR A C 1
ATOM 1125 O O . TYR A 1 138 ? 10.111 -1.379 13.263 1.00 18.68 ? 138 TYR A O 1
ATOM 1126 C CB . TYR A 1 138 ? 8.976 0.799 11.306 1.00 15.03 ? 138 TYR A CB 1
ATOM 1127 C CG . TYR A 1 138 ? 7.762 1.721 11.063 1.00 14.35 ? 138 TYR A CG 1
ATOM 1128 C CD1 . TYR A 1 138 ? 7.968 3.075 10.874 1.00 18.29 ? 138 TYR A CD1 1
ATOM 1129 C CD2 . TYR A 1 138 ? 6.454 1.260 11.140 1.00 20.00 ? 138 TYR A CD2 1
ATOM 1130 C CE1 . TYR A 1 138 ? 6.927 3.972 10.682 1.00 17.73 ? 138 TYR A CE1 1
ATOM 1131 C CE2 . TYR A 1 138 ? 5.335 2.180 10.910 1.00 18.51 ? 138 TYR A CE2 1
ATOM 1132 C CZ . TYR A 1 138 ? 5.618 3.542 10.728 1.00 19.62 ? 138 TYR A CZ 1
ATOM 1133 O OH . TYR A 1 138 ? 4.666 4.565 10.546 1.00 20.47 ? 138 TYR A OH 1
ATOM 1134 N N . LYS A 1 139 ? 11.714 0.203 13.394 1.00 14.58 ? 139 LYS A N 1
ATOM 1135 C CA . LYS A 1 139 ? 12.704 -0.668 14.069 1.00 14.95 ? 139 LYS A CA 1
ATOM 1136 C C . LYS A 1 139 ? 13.289 0.083 15.269 1.00 14.94 ? 139 LYS A C 1
ATOM 1137 O O . LYS A 1 139 ? 14.341 0.707 15.234 1.00 16.20 ? 139 LYS A O 1
ATOM 1138 C CB . LYS A 1 139 ? 13.770 -1.096 13.078 1.00 16.37 ? 139 LYS A CB 1
ATOM 1139 C CG . LYS A 1 139 ? 14.847 -2.021 13.678 1.00 18.23 ? 139 LYS A CG 1
ATOM 1140 C CD . LYS A 1 139 ? 14.309 -3.349 14.245 1.00 22.69 ? 139 LYS A CD 1
ATOM 1141 C CE . LYS A 1 139 ? 15.424 -4.142 15.041 1.00 24.12 ? 139 LYS A CE 1
ATOM 1142 N NZ . LYS A 1 139 ? 15.447 -3.721 16.518 0.50 22.59 ? 139 LYS A NZ 1
ATOM 1143 N N . ASN A 1 140 ? 12.545 0.091 16.344 1.00 14.92 ? 140 ASN A N 1
ATOM 1144 C CA . ASN A 1 140 ? 12.935 0.899 17.469 1.00 15.45 ? 140 ASN A CA 1
ATOM 1145 C C . ASN A 1 140 ? 13.563 0.014 18.532 1.00 16.33 ? 140 ASN A C 1
ATOM 1146 O O . ASN A 1 140 ? 13.347 -1.199 18.590 1.00 16.51 ? 140 ASN A O 1
ATOM 1147 C CB . ASN A 1 140 ? 11.706 1.662 18.022 1.00 15.63 ? 140 ASN A CB 1
ATOM 1148 C CG . ASN A 1 140 ? 10.544 0.739 18.440 1.00 16.04 ? 140 ASN A CG 1
ATOM 1149 O OD1 . ASN A 1 140 ? 10.608 0.007 19.442 1.00 15.04 ? 140 ASN A OD1 1
ATOM 1150 N ND2 . ASN A 1 140 ? 9.476 0.795 17.686 1.00 11.92 ? 140 ASN A ND2 1
ATOM 1151 N N . ALA A 1 141 ? 14.353 0.639 19.357 1.00 15.78 ? 141 ALA A N 1
ATOM 1152 C CA . ALA A 1 141 ? 14.731 0.089 20.642 1.00 16.97 ? 141 ALA A CA 1
ATOM 1153 C C . ALA A 1 141 ? 14.172 1.035 21.686 1.00 16.18 ? 141 ALA A C 1
ATOM 1154 O O . ALA A 1 141 ? 14.229 2.261 21.519 1.00 15.45 ? 141 ALA A O 1
ATOM 1155 C CB . ALA A 1 141 ? 16.199 0.029 20.751 1.00 15.56 ? 141 ALA A CB 1
ATOM 1156 N N . GLU A 1 142 ? 13.613 0.479 22.752 1.00 15.17 ? 142 GLU A N 1
ATOM 1157 C CA . GLU A 1 142 ? 12.973 1.250 23.764 1.00 16.66 ? 142 GLU A CA 1
ATOM 1158 C C . GLU A 1 142 ? 13.272 0.721 25.151 1.00 17.40 ? 142 GLU A C 1
ATOM 1159 O O . GLU A 1 142 ? 13.342 -0.509 25.381 1.00 16.92 ? 142 GLU A O 1
ATOM 1160 C CB . GLU A 1 142 ? 11.468 1.355 23.537 1.00 16.30 ? 142 GLU A CB 1
ATOM 1161 C CG . GLU A 1 142 ? 11.112 1.983 22.174 1.00 16.87 ? 142 GLU A CG 1
ATOM 1162 C CD . GLU A 1 142 ? 9.604 2.029 21.872 1.00 17.05 ? 142 GLU A CD 1
ATOM 1163 O OE1 . GLU A 1 142 ? 8.789 1.458 22.612 1.00 15.60 ? 142 GLU A OE1 1
ATOM 1164 O OE2 . GLU A 1 142 ? 9.282 2.694 20.882 1.00 16.44 ? 142 GLU A OE2 1
ATOM 1165 N N . ILE A 1 143 ? 13.452 1.658 26.072 1.00 17.57 ? 143 ILE A N 1
ATOM 1166 C CA . ILE A 1 143 ? 13.613 1.325 27.484 1.00 18.25 ? 143 ILE A CA 1
ATOM 1167 C C . ILE A 1 143 ? 12.724 2.172 28.362 1.00 18.79 ? 143 ILE A C 1
ATOM 1168 O O . ILE A 1 143 ? 12.696 3.416 28.243 1.00 16.48 ? 143 ILE A O 1
ATOM 1169 C CB . ILE A 1 143 ? 15.058 1.570 27.945 1.00 18.24 ? 143 ILE A CB 1
ATOM 1170 C CG1 . ILE A 1 143 ? 15.982 0.586 27.250 1.00 18.16 ? 143 ILE A CG1 1
ATOM 1171 C CG2 . ILE A 1 143 ? 15.176 1.505 29.498 1.00 17.49 ? 143 ILE A CG2 1
ATOM 1172 C CD1 . ILE A 1 143 ? 17.403 0.908 27.234 1.00 18.91 ? 143 ILE A CD1 1
ATOM 1173 N N . PHE A 1 144 ? 12.049 1.498 29.285 1.00 18.95 ? 144 PHE A N 1
ATOM 1174 C CA . PHE A 1 144 ? 11.340 2.166 30.374 1.00 20.10 ? 144 PHE A CA 1
ATOM 1175 C C . PHE A 1 144 ? 12.280 2.218 31.572 1.00 21.67 ? 144 PHE A C 1
ATOM 1176 O O . PHE A 1 144 ? 12.480 1.201 32.292 1.00 22.17 ? 144 PHE A O 1
ATOM 1177 C CB . PHE A 1 144 ? 10.024 1.452 30.654 1.00 21.09 ? 144 PHE A CB 1
ATOM 1178 C CG . PHE A 1 144 ? 9.185 2.078 31.745 1.00 20.15 ? 144 PHE A CG 1
ATOM 1179 C CD1 . PHE A 1 144 ? 9.364 3.404 32.142 1.00 19.93 ? 144 PHE A CD1 1
ATOM 1180 C CD2 . PHE A 1 144 ? 8.188 1.331 32.381 1.00 23.60 ? 144 PHE A CD2 1
ATOM 1181 C CE1 . PHE A 1 144 ? 8.572 3.984 33.149 1.00 22.12 ? 144 PHE A CE1 1
ATOM 1182 C CE2 . PHE A 1 144 ? 7.382 1.926 33.410 1.00 24.25 ? 144 PHE A CE2 1
ATOM 1183 C CZ . PHE A 1 144 ? 7.607 3.255 33.795 1.00 23.84 ? 144 PHE A CZ 1
ATOM 1184 N N . ALA A 1 145 ? 12.895 3.389 31.723 1.00 20.98 ? 145 ALA A N 1
ATOM 1185 C CA . ALA A 1 145 ? 13.866 3.701 32.767 1.00 22.11 ? 145 ALA A CA 1
ATOM 1186 C C . ALA A 1 145 ? 13.129 4.090 34.056 1.00 22.74 ? 145 ALA A C 1
ATOM 1187 O O . ALA A 1 145 ? 12.952 5.271 34.368 1.00 22.42 ? 145 ALA A O 1
ATOM 1188 C CB . ALA A 1 145 ? 14.759 4.814 32.343 1.00 22.17 ? 145 ALA A CB 1
ATOM 1189 N N . GLU A 1 146 ? 12.733 3.067 34.801 1.00 23.73 ? 146 GLU A N 1
ATOM 1190 C CA . GLU A 1 146 ? 11.882 3.265 35.951 1.00 24.64 ? 146 GLU A CA 1
ATOM 1191 C C . GLU A 1 146 ? 12.598 3.986 37.069 1.00 24.47 ? 146 GLU A C 1
ATOM 1192 O O . GLU A 1 146 ? 11.938 4.519 37.959 1.00 25.64 ? 146 GLU A O 1
ATOM 1193 C CB . GLU A 1 146 ? 11.317 1.933 36.431 1.00 24.96 ? 146 GLU A CB 1
ATOM 1194 C CG . GLU A 1 146 ? 10.343 1.353 35.414 0.50 26.66 ? 146 GLU A CG 1
ATOM 1195 C CD . GLU A 1 146 ? 9.421 0.302 35.997 1.00 28.76 ? 146 GLU A CD 1
ATOM 1196 O OE1 . GLU A 1 146 ? 8.517 0.649 36.799 0.50 30.98 ? 146 GLU A OE1 1
ATOM 1197 O OE2 . GLU A 1 146 ? 9.584 -0.859 35.600 1.00 36.33 ? 146 GLU A OE2 1
ATOM 1198 N N . ALA A 1 147 ? 13.925 4.060 37.005 1.00 24.85 ? 147 ALA A N 1
ATOM 1199 C CA . ALA A 1 147 ? 14.701 4.779 38.026 1.00 25.11 ? 147 ALA A CA 1
ATOM 1200 C C . ALA A 1 147 ? 15.396 6.004 37.458 1.00 25.47 ? 147 ALA A C 1
ATOM 1201 O O . ALA A 1 147 ? 16.219 6.635 38.129 1.00 26.62 ? 147 ALA A O 1
ATOM 1202 C CB . ALA A 1 147 ? 15.733 3.831 38.663 1.00 25.61 ? 147 ALA A CB 1
ATOM 1203 N N . GLY A 1 148 ? 15.081 6.346 36.207 1.00 24.10 ? 148 GLY A N 1
ATOM 1204 C CA . GLY A 1 148 ? 15.800 7.375 35.516 1.00 23.42 ? 148 GLY A CA 1
ATOM 1205 C C . GLY A 1 148 ? 17.245 6.974 35.219 1.00 22.92 ? 148 GLY A C 1
ATOM 1206 O O . GLY A 1 148 ? 17.556 5.793 35.048 1.00 21.82 ? 148 GLY A O 1
ATOM 1207 N N . GLY A 1 149 ? 18.097 7.972 35.157 1.00 22.21 ? 149 GLY A N 1
ATOM 1208 C CA . GLY A 1 149 ? 19.493 7.813 34.853 1.00 23.27 ? 149 GLY A CA 1
ATOM 1209 C C . GLY A 1 149 ? 20.005 8.676 33.724 1.00 22.99 ? 149 GLY A C 1
ATOM 1210 O O . GLY A 1 149 ? 19.332 9.604 33.251 1.00 23.44 ? 149 GLY A O 1
ATOM 1211 N N . LYS A 1 150 ? 21.241 8.388 33.316 1.00 22.34 ? 150 LYS A N 1
ATOM 1212 C CA . LYS A 1 150 ? 21.850 8.982 32.146 1.00 22.00 ? 150 LYS A CA 1
ATOM 1213 C C . LYS A 1 150 ? 21.315 8.193 30.958 1.00 21.37 ? 150 LYS A C 1
ATOM 1214 O O . LYS A 1 150 ? 21.408 6.972 30.929 1.00 21.22 ? 150 LYS A O 1
ATOM 1215 C CB . LYS A 1 150 ? 23.392 8.934 32.228 1.00 22.26 ? 150 LYS A CB 1
ATOM 1216 C CG . LYS A 1 150 ? 24.111 9.592 31.063 1.00 22.44 ? 150 LYS A CG 1
ATOM 1217 C CD . LYS A 1 150 ? 25.616 9.751 31.351 1.00 23.18 ? 150 LYS A CD 1
ATOM 1218 C CE . LYS A 1 150 ? 26.364 10.391 30.201 0.25 21.47 ? 150 LYS A CE 1
ATOM 1219 N NZ . LYS A 1 150 ? 27.797 10.557 30.545 0.25 19.81 ? 150 LYS A NZ 1
ATOM 1220 N N . LEU A 1 151 ? 20.711 8.897 29.990 1.00 20.47 ? 151 LEU A N 1
ATOM 1221 C CA . LEU A 1 151 ? 20.075 8.268 28.813 1.00 19.94 ? 151 LEU A CA 1
ATOM 1222 C C . LEU A 1 151 ? 20.879 8.669 27.587 1.00 19.48 ? 151 LEU A C 1
ATOM 1223 O O . LEU A 1 151 ? 21.013 9.872 27.296 1.00 20.29 ? 151 LEU A O 1
ATOM 1224 C CB . LEU A 1 151 ? 18.582 8.709 28.632 1.00 18.53 ? 151 LEU A CB 1
ATOM 1225 C CG . LEU A 1 151 ? 17.771 8.926 29.921 1.00 19.18 ? 151 LEU A CG 1
ATOM 1226 C CD1 . LEU A 1 151 ? 16.360 9.621 29.708 1.00 19.87 ? 151 LEU A CD1 1
ATOM 1227 C CD2 . LEU A 1 151 ? 17.641 7.614 30.730 1.00 19.06 ? 151 LEU A CD2 1
ATOM 1228 N N . GLU A 1 152 ? 21.408 7.673 26.889 1.00 19.04 ? 152 GLU A N 1
ATOM 1229 C CA . GLU A 1 152 ? 22.350 7.863 25.794 1.00 19.84 ? 152 GLU A CA 1
ATOM 1230 C C . GLU A 1 152 ? 22.045 7.009 24.578 1.00 18.74 ? 152 GLU A C 1
ATOM 1231 O O . GLU A 1 152 ? 21.416 5.946 24.666 1.00 19.12 ? 152 GLU A O 1
ATOM 1232 C CB . GLU A 1 152 ? 23.789 7.457 26.224 1.00 20.07 ? 152 GLU A CB 1
ATOM 1233 C CG . GLU A 1 152 ? 24.341 8.230 27.362 1.00 22.44 ? 152 GLU A CG 1
ATOM 1234 C CD . GLU A 1 152 ? 25.709 7.664 27.787 1.00 23.73 ? 152 GLU A CD 1
ATOM 1235 O OE1 . GLU A 1 152 ? 26.729 8.132 27.232 1.00 26.54 ? 152 GLU A OE1 1
ATOM 1236 O OE2 . GLU A 1 152 ? 25.697 6.748 28.634 1.00 28.42 ? 152 GLU A OE2 1
ATOM 1237 N N . ILE A 1 153 ? 22.532 7.476 23.456 1.00 17.25 ? 153 ILE A N 1
ATOM 1238 C CA . ILE A 1 153 ? 22.762 6.610 22.310 1.00 19.75 ? 153 ILE A CA 1
ATOM 1239 C C . ILE A 1 153 ? 24.266 6.288 22.231 1.00 19.34 ? 153 ILE A C 1
ATOM 1240 O O . ILE A 1 153 ? 25.106 7.111 22.542 1.00 19.24 ? 153 ILE A O 1
ATOM 1241 C CB . ILE A 1 153 ? 22.210 7.199 21.012 1.00 19.08 ? 153 ILE A CB 1
ATOM 1242 C CG1 . ILE A 1 153 ? 22.745 8.629 20.769 1.00 19.77 ? 153 ILE A CG1 1
ATOM 1243 C CG2 . ILE A 1 153 ? 20.682 7.225 21.061 1.00 20.18 ? 153 ILE A CG2 1
ATOM 1244 C CD1 . ILE A 1 153 ? 22.527 9.141 19.331 1.00 19.36 ? 153 ILE A CD1 1
ATOM 1245 N N . VAL A 1 154 ? 24.550 5.087 21.783 1.00 21.00 ? 154 VAL A N 1
ATOM 1246 C CA . VAL A 1 154 ? 25.905 4.551 21.735 1.00 21.13 ? 154 VAL A CA 1
ATOM 1247 C C . VAL A 1 154 ? 26.071 3.812 20.420 1.00 21.22 ? 154 VAL A C 1
ATOM 1248 O O . VAL A 1 154 ? 25.248 2.975 20.035 1.00 22.22 ? 154 VAL A O 1
ATOM 1249 C CB . VAL A 1 154 ? 26.203 3.617 22.928 1.00 21.16 ? 154 VAL A CB 1
ATOM 1250 C CG1 . VAL A 1 154 ? 27.725 3.222 22.923 0.50 19.67 ? 154 VAL A CG1 1
ATOM 1251 C CG2 . VAL A 1 154 ? 25.871 4.295 24.201 1.00 22.04 ? 154 VAL A CG2 1
ATOM 1252 N N . VAL A 1 155 ? 27.164 4.129 19.735 1.00 22.07 ? 155 VAL A N 1
ATOM 1253 C CA . VAL A 1 155 ? 27.558 3.478 18.508 1.00 23.10 ? 155 VAL A CA 1
ATOM 1254 C C . VAL A 1 155 ? 28.939 2.874 18.763 1.00 23.44 ? 155 VAL A C 1
ATOM 1255 O O . VAL A 1 155 ? 29.846 3.585 19.192 1.00 23.96 ? 155 VAL A O 1
ATOM 1256 C CB . VAL A 1 155 ? 27.619 4.501 17.357 1.00 23.02 ? 155 VAL A CB 1
ATOM 1257 C CG1 . VAL A 1 155 ? 28.064 3.835 16.073 1.00 21.56 ? 155 VAL A CG1 1
ATOM 1258 C CG2 . VAL A 1 155 ? 26.235 5.148 17.148 1.00 23.75 ? 155 VAL A CG2 1
ATOM 1259 N N . THR A 1 156 ? 29.040 1.573 18.564 1.00 25.46 ? 156 THR A N 1
ATOM 1260 C CA . THR A 1 156 ? 30.312 0.842 18.680 1.00 26.51 ? 156 THR A CA 1
ATOM 1261 C C . THR A 1 156 ? 30.618 0.309 17.269 1.00 27.55 ? 156 THR A C 1
ATOM 1262 O O . THR A 1 156 ? 29.896 -0.554 16.748 1.00 27.25 ? 156 THR A O 1
ATOM 1263 C CB . THR A 1 156 ? 30.272 -0.279 19.748 1.00 27.11 ? 156 THR A CB 1
ATOM 1264 O OG1 . THR A 1 156 ? 29.615 0.172 20.939 0.75 25.69 ? 156 THR A OG1 1
ATOM 1265 C CG2 . THR A 1 156 ? 31.719 -0.700 20.118 0.75 26.75 ? 156 THR A CG2 1
ATOM 1266 N N . ASP A 1 157 ? 31.658 0.866 16.648 1.00 29.22 ? 157 ASP A N 1
ATOM 1267 C CA . ASP A 1 157 ? 32.070 0.482 15.275 1.00 30.53 ? 157 ASP A CA 1
ATOM 1268 C C . ASP A 1 157 ? 32.917 -0.813 15.196 1.00 31.92 ? 157 ASP A C 1
ATOM 1269 O O . ASP A 1 157 ? 33.258 -1.414 16.217 1.00 32.68 ? 157 ASP A O 1
ATOM 1270 C CB . ASP A 1 157 ? 32.747 1.665 14.550 0.50 30.33 ? 157 ASP A CB 1
ATOM 1271 C CG . ASP A 1 157 ? 34.228 1.870 14.929 1.00 31.74 ? 157 ASP A CG 1
ATOM 1272 O OD1 . ASP A 1 157 ? 34.821 1.059 15.669 0.75 31.44 ? 157 ASP A OD1 1
ATOM 1273 O OD2 . ASP A 1 157 ? 34.800 2.859 14.443 0.50 29.90 ? 157 ASP A OD2 1
ATOM 1274 N N . LYS A 1 158 ? 33.207 -1.241 13.970 1.00 33.08 ? 158 LYS A N 1
ATOM 1275 C CA . LYS A 1 158 ? 34.021 -2.442 13.707 1.00 34.31 ? 158 LYS A CA 1
ATOM 1276 C C . LYS A 1 158 ? 35.399 -2.371 14.396 1.00 35.90 ? 158 LYS A C 1
ATOM 1277 O O . LYS A 1 158 ? 35.895 -3.397 14.935 1.00 37.01 ? 158 LYS A O 1
ATOM 1278 C CB . LYS A 1 158 ? 34.215 -2.603 12.192 0.50 34.27 ? 158 LYS A CB 1
ATOM 1279 C CG . LYS A 1 158 ? 33.665 -2.192 11.154 0.0000 39.30 ? 158 LYS A CG 1
ATOM 1280 C CD . LYS A 1 158 ? 34.207 -2.595 9.796 0.0000 44.22 ? 158 LYS A CD 1
ATOM 1281 C CE . LYS A 1 158 ? 33.449 -3.797 9.264 0.0000 46.92 ? 158 LYS A CE 1
ATOM 1282 N NZ . LYS A 1 158 ? 34.030 -4.322 7.998 0.0000 47.31 ? 158 LYS A NZ 1
ATOM 1283 N N . ASN A 1 159 ? 35.982 -1.163 14.362 0.25 35.91 ? 159 ASN A N 1
ATOM 1284 C CA . ASN A 1 159 ? 37.355 -0.872 14.796 0.75 36.10 ? 159 ASN A CA 1
ATOM 1285 C C . ASN A 1 159 ? 37.474 -0.318 16.218 1.00 36.18 ? 159 ASN A C 1
ATOM 1286 O O . ASN A 1 159 ? 38.364 0.481 16.492 0.50 36.01 ? 159 ASN A O 1
ATOM 1287 C CB . ASN A 1 159 ? 37.987 0.141 13.834 0.75 36.38 ? 159 ASN A CB 1
ATOM 1288 C CG . ASN A 1 159 ? 37.569 0.966 12.582 0.0000 38.35 ? 159 ASN A CG 1
ATOM 1289 O OD1 . ASN A 1 159 ? 37.908 0.205 11.677 0.0000 39.76 ? 159 ASN A OD1 1
ATOM 1290 N ND2 . ASN A 1 159 ? 36.889 2.092 12.385 0.0000 38.65 ? 159 ASN A ND2 1
ATOM 1291 N N . GLY A 1 160 ? 36.576 -0.732 17.108 0.50 36.12 ? 160 GLY A N 1
ATOM 1292 C CA . GLY A 1 160 ? 36.843 0.205 18.446 0.0000 36.53 ? 160 GLY A CA 1
ATOM 1293 C C . GLY A 1 160 ? 36.120 1.665 19.114 1.00 38.23 ? 160 GLY A C 1
ATOM 1294 O O . GLY A 1 160 ? 35.561 0.571 19.258 1.00 39.38 ? 160 GLY A O 1
ATOM 1295 N N . LYS A 1 161 ? 35.838 2.500 18.119 1.00 38.26 ? 161 LYS A N 1
ATOM 1296 C CA . LYS A 1 161 ? 36.112 3.937 18.242 1.00 37.87 ? 161 LYS A CA 1
ATOM 1297 C C . LYS A 1 161 ? 34.254 3.469 18.970 0.0000 33.92 ? 161 LYS A C 1
ATOM 1298 O O . LYS A 1 161 ? 33.189 2.935 18.162 1.00 31.77 ? 161 LYS A O 1
ATOM 1299 C CB . LYS A 1 161 ? 35.895 4.692 16.931 1.00 37.91 ? 161 LYS A CB 1
ATOM 1300 C CG . LYS A 1 161 ? 36.569 5.065 16.372 0.0000 48.42 ? 161 LYS A CG 1
ATOM 1301 C CD . LYS A 1 161 ? 36.240 6.200 15.412 0.0000 49.54 ? 161 LYS A CD 1
ATOM 1302 C CE . LYS A 1 161 ? 37.491 6.737 14.745 0.0000 49.91 ? 161 LYS A CE 1
ATOM 1303 N NZ . LYS A 1 161 ? 37.188 7.819 13.771 0.0000 51.64 ? 161 LYS A NZ 1
ATOM 1304 N N . GLU A 1 162 ? 34.035 3.924 20.128 0.50 31.15 ? 162 GLU A N 1
ATOM 1305 C CA . GLU A 1 162 ? 32.749 4.216 20.738 1.00 31.29 ? 162 GLU A CA 1
ATOM 1306 C C . GLU A 1 162 ? 32.401 5.676 20.564 1.00 31.03 ? 162 GLU A C 1
ATOM 1307 O O . GLU A 1 162 ? 33.243 6.566 20.779 1.00 30.66 ? 162 GLU A O 1
ATOM 1308 C CB . GLU A 1 162 ? 32.768 3.892 22.209 1.00 31.82 ? 162 GLU A CB 1
ATOM 1309 C CG . GLU A 1 162 ? 31.515 3.306 22.710 1.00 32.69 ? 162 GLU A CG 1
ATOM 1310 C CD . GLU A 1 162 ? 31.474 3.260 24.221 1.00 33.26 ? 162 GLU A CD 1
ATOM 1311 O OE1 . GLU A 1 162 ? 31.132 2.192 24.783 1.00 36.96 ? 162 GLU A OE1 1
ATOM 1312 O OE2 . GLU A 1 162 ? 31.754 4.307 24.854 1.00 38.07 ? 162 GLU A OE2 1
ATOM 1313 N N . THR A 1 163 ? 31.157 5.927 20.126 1.00 29.63 ? 163 THR A N 1
ATOM 1314 C CA . THR A 1 163 ? 30.626 7.280 20.061 1.00 29.36 ? 163 THR A CA 1
ATOM 1315 C C . THR A 1 163 ? 29.344 7.288 20.904 1.00 27.42 ? 163 THR A C 1
ATOM 1316 O O . THR A 1 163 ? 28.495 6.429 20.744 1.00 27.64 ? 163 THR A O 1
ATOM 1317 C CB . THR A 1 163 ? 30.304 7.773 18.616 1.00 28.80 ? 163 THR A CB 1
ATOM 1318 O OG1 . THR A 1 163 ? 31.456 7.664 17.790 1.00 32.96 ? 163 THR A OG1 1
ATOM 1319 C CG2 . THR A 1 163 ? 29.885 9.213 18.651 1.00 29.78 ? 163 THR A CG2 1
ATOM 1320 N N . ARG A 1 164 ? 29.282 8.235 21.828 1.00 27.33 ? 164 ARG A N 1
ATOM 1321 C CA . ARG A 1 164 ? 28.185 8.378 22.785 1.00 26.42 ? 164 ARG A CA 1
ATOM 1322 C C . ARG A 1 164 ? 27.618 9.772 22.700 1.00 25.61 ? 164 ARG A C 1
ATOM 1323 O O . ARG A 1 164 ? 28.356 10.749 22.582 1.00 24.17 ? 164 ARG A O 1
ATOM 1324 C CB . ARG A 1 164 ? 28.660 8.127 24.206 1.00 26.27 ? 164 ARG A CB 1
ATOM 1325 C CG . ARG A 1 164 ? 29.394 6.793 24.402 1.00 27.72 ? 164 ARG A CG 1
ATOM 1326 C CD . ARG A 1 164 ? 29.819 6.704 25.850 1.00 27.97 ? 164 ARG A CD 1
ATOM 1327 N NE . ARG A 1 164 ? 28.745 6.225 26.717 1.00 29.59 ? 164 ARG A NE 1
ATOM 1328 C CZ . ARG A 1 164 ? 28.503 4.945 26.995 1.00 31.37 ? 164 ARG A CZ 1
ATOM 1329 N NH1 . ARG A 1 164 ? 29.284 3.982 26.515 0.75 33.23 ? 164 ARG A NH1 1
ATOM 1330 N NH2 . ARG A 1 164 ? 27.504 4.611 27.820 1.00 30.95 ? 164 ARG A NH2 1
ATOM 1331 N N . GLN A 1 165 ? 26.296 9.871 22.776 1.00 24.59 ? 165 GLN A N 1
ATOM 1332 C CA . GLN A 1 165 ? 25.660 11.165 22.893 1.00 23.97 ? 165 GLN A CA 1
ATOM 1333 C C . GLN A 1 165 ? 24.561 11.104 23.935 1.00 22.63 ? 165 GLN A C 1
ATOM 1334 O O . GLN A 1 165 ? 23.796 10.116 24.032 1.00 22.01 ? 165 GLN A O 1
ATOM 1335 C CB . GLN A 1 165 ? 25.107 11.637 21.540 1.00 24.56 ? 165 GLN A CB 1
ATOM 1336 C CG . GLN A 1 165 ? 26.156 12.019 20.522 1.00 26.81 ? 165 GLN A CG 1
ATOM 1337 C CD . GLN A 1 165 ? 26.847 13.341 20.826 1.00 29.97 ? 165 GLN A CD 1
ATOM 1338 O OE1 . GLN A 1 165 ? 26.256 14.415 20.678 1.00 32.55 ? 165 GLN A OE1 1
ATOM 1339 N NE2 . GLN A 1 165 ? 28.104 13.271 21.232 1.00 28.37 ? 165 GLN A NE2 1
ATOM 1340 N N . THR A 1 166 ? 24.482 12.160 24.741 1.00 21.53 ? 166 THR A N 1
ATOM 1341 C CA . THR A 1 166 ? 23.528 12.156 25.798 1.00 21.16 ? 166 THR A CA 1
ATOM 1342 C C . THR A 1 166 ? 22.203 12.763 25.326 1.00 20.52 ? 166 THR A C 1
ATOM 1343 O O . THR A 1 166 ? 22.166 13.887 24.793 1.00 21.49 ? 166 THR A O 1
ATOM 1344 C CB . THR A 1 166 ? 24.065 12.876 27.042 1.00 23.19 ? 166 THR A CB 1
ATOM 1345 O OG1 . THR A 1 166 ? 25.258 12.172 27.441 1.00 24.68 ? 166 THR A OG1 1
ATOM 1346 C CG2 . THR A 1 166 ? 23.037 12.794 28.164 0.75 21.53 ? 166 THR A CG2 1
ATOM 1347 N N . ILE A 1 167 ? 21.147 11.984 25.496 1.00 19.29 ? 167 ILE A N 1
ATOM 1348 C CA . ILE A 1 167 ? 19.772 12.444 25.232 1.00 19.07 ? 167 ILE A CA 1
ATOM 1349 C C . ILE A 1 167 ? 19.389 13.416 26.357 1.00 19.27 ? 167 ILE A C 1
ATOM 1350 O O . ILE A 1 167 ? 18.995 14.558 26.126 1.00 18.69 ? 167 ILE A O 1
ATOM 1351 C CB . ILE A 1 167 ? 18.754 11.297 25.182 1.00 18.14 ? 167 ILE A CB 1
ATOM 1352 C CG1 . ILE A 1 167 ? 19.114 10.239 24.134 1.00 14.70 ? 167 ILE A CG1 1
ATOM 1353 C CG2 . ILE A 1 167 ? 17.329 11.877 24.939 1.00 20.06 ? 167 ILE A CG2 1
ATOM 1354 C CD1 . ILE A 1 167 ? 18.433 8.896 24.309 1.00 15.67 ? 167 ILE A CD1 1
ATOM 1355 N N . MET A 1 168 ? 19.497 12.921 27.580 1.00 19.96 ? 168 MET A N 1
ATOM 1356 C CA . MET A 1 168 ? 19.148 13.653 28.787 1.00 20.62 ? 168 MET A CA 1
ATOM 1357 C C . MET A 1 168 ? 19.611 12.810 29.964 1.00 20.36 ? 168 MET A C 1
ATOM 1358 O O . MET A 1 168 ? 19.738 11.594 29.862 1.00 19.45 ? 168 MET A O 1
ATOM 1359 C CB . MET A 1 168 ? 17.634 13.815 28.928 1.00 20.94 ? 168 MET A CB 1
ATOM 1360 C CG . MET A 1 168 ? 17.198 14.859 29.924 1.00 21.89 ? 168 MET A CG 1
ATOM 1361 S SD . MET A 1 168 ? 17.523 16.509 29.237 1.00 30.34 ? 168 MET A SD 1
ATOM 1362 C CE . MET A 1 168 ? 16.540 17.485 30.326 1.00 29.35 ? 168 MET A CE 1
ATOM 1363 N N . GLU A 1 169 ? 19.888 13.484 31.063 1.00 22.58 ? 169 GLU A N 1
ATOM 1364 C CA . GLU A 1 169 ? 20.138 12.819 32.338 1.00 23.03 ? 169 GLU A CA 1
ATOM 1365 C C . GLU A 1 169 ? 19.040 13.262 33.295 1.00 22.77 ? 169 GLU A C 1
ATOM 1366 O O . GLU A 1 169 ? 18.829 14.462 33.497 1.00 22.76 ? 169 GLU A O 1
ATOM 1367 C CB . GLU A 1 169 ? 21.542 13.197 32.830 1.00 23.54 ? 169 GLU A CB 1
ATOM 1368 C CG . GLU A 1 169 ? 22.055 12.370 34.023 0.50 23.75 ? 169 GLU A CG 1
ATOM 1369 C CD . GLU A 1 169 ? 23.527 12.620 34.294 1.00 26.83 ? 169 GLU A CD 1
ATOM 1370 O OE1 . GLU A 1 169 ? 24.274 12.775 33.282 1.00 36.75 ? 169 GLU A OE1 1
ATOM 1371 O OE2 . GLU A 1 169 ? 24.017 12.318 35.019 0.0000 34.92 ? 169 GLU A OE2 1
ATOM 1372 N N . VAL A 1 170 ? 18.343 12.287 33.859 1.00 23.53 ? 170 VAL A N 1
ATOM 1373 C CA . VAL A 1 170 ? 17.159 12.511 34.680 1.00 23.85 ? 170 VAL A CA 1
ATOM 1374 C C . VAL A 1 170 ? 17.204 11.653 35.941 1.00 24.17 ? 170 VAL A C 1
ATOM 1375 O O . VAL A 1 170 ? 17.866 10.581 35.988 1.00 24.13 ? 170 VAL A O 1
ATOM 1376 C CB . VAL A 1 170 ? 15.811 12.217 33.917 1.00 24.15 ? 170 VAL A CB 1
ATOM 1377 C CG1 . VAL A 1 170 ? 15.665 13.075 32.632 1.00 24.48 ? 170 VAL A CG1 1
ATOM 1378 C CG2 . VAL A 1 170 ? 15.667 10.727 33.605 1.00 24.84 ? 170 VAL A CG2 1
ATOM 1379 N N . ASP A 1 171 ? 16.516 12.151 36.976 1.00 24.95 ? 171 ASP A N 1
ATOM 1380 C CA . ASP A 1 171 ? 16.402 11.488 38.276 1.00 23.70 ? 171 ASP A CA 1
ATOM 1381 C C . ASP A 1 171 ? 14.924 11.203 38.572 1.00 23.09 ? 171 ASP A C 1
ATOM 1382 O O . ASP A 1 171 ? 14.401 11.512 39.676 1.00 23.83 ? 171 ASP A O 1
ATOM 1383 C CB . ASP A 1 171 ? 16.983 12.380 39.370 1.00 25.27 ? 171 ASP A CB 1
ATOM 1384 C CG . ASP A 1 171 ? 17.487 11.590 40.607 0.75 25.40 ? 171 ASP A CG 1
ATOM 1385 O OD1 . ASP A 1 171 ? 16.990 10.473 40.936 1.00 31.95 ? 171 ASP A OD1 1
ATOM 1386 O OD2 . ASP A 1 171 ? 17.666 12.341 41.648 0.0000 36.31 ? 171 ASP A OD2 1
ATOM 1387 N N . GLU A 1 172 ? 14.245 10.621 37.582 1.00 21.49 ? 172 GLU A N 1
ATOM 1388 C CA . GLU A 1 172 ? 12.837 10.328 37.658 1.00 20.14 ? 172 GLU A CA 1
ATOM 1389 C C . GLU A 1 172 ? 12.509 9.248 36.608 1.00 19.76 ? 172 GLU A C 1
ATOM 1390 O O . GLU A 1 172 ? 13.244 9.117 35.661 1.00 20.35 ? 172 GLU A O 1
ATOM 1391 C CB . GLU A 1 172 ? 12.018 11.608 37.434 1.00 20.29 ? 172 GLU A CB 1
ATOM 1392 C CG . GLU A 1 172 ? 12.129 12.192 36.020 1.00 18.20 ? 172 GLU A CG 1
ATOM 1393 C CD . GLU A 1 172 ? 11.399 13.538 35.891 1.00 19.21 ? 172 GLU A CD 1
ATOM 1394 O OE1 . GLU A 1 172 ? 12.054 14.570 35.859 1.00 22.57 ? 172 GLU A OE1 1
ATOM 1395 O OE2 . GLU A 1 172 ? 10.177 13.544 35.867 1.00 19.71 ? 172 GLU A OE2 1
ATOM 1396 N N . PRO A 1 173 ? 11.403 8.509 36.774 1.00 19.68 ? 173 PRO A N 1
ATOM 1397 C CA . PRO A 1 173 ? 11.037 7.536 35.765 1.00 18.94 ? 173 PRO A CA 1
ATOM 1398 C C . PRO A 1 173 ? 10.847 8.190 34.384 1.00 18.08 ? 173 PRO A C 1
ATOM 1399 O O . PRO A 1 173 ? 10.137 9.221 34.253 1.00 17.10 ? 173 PRO A O 1
ATOM 1400 C CB . PRO A 1 173 ? 9.732 6.997 36.265 1.00 20.04 ? 173 PRO A CB 1
ATOM 1401 C CG . PRO A 1 173 ? 9.817 7.258 37.790 1.00 20.99 ? 173 PRO A CG 1
ATOM 1402 C CD . PRO A 1 173 ? 10.454 8.506 37.890 1.00 20.60 ? 173 PRO A CD 1
ATOM 1403 N N . ALA A 1 174 ? 11.474 7.564 33.399 1.00 17.37 ? 174 ALA A N 1
ATOM 1404 C CA . ALA A 1 174 ? 11.568 8.113 32.047 1.00 17.05 ? 174 ALA A CA 1
ATOM 1405 C C . ALA A 1 174 ? 11.428 6.987 31.040 1.00 16.91 ? 174 ALA A C 1
ATOM 1406 O O . ALA A 1 174 ? 11.594 5.810 31.370 1.00 16.97 ? 174 ALA A O 1
ATOM 1407 C CB . ALA A 1 174 ? 12.878 8.831 31.866 1.00 16.75 ? 174 ALA A CB 1
ATOM 1408 N N . ILE A 1 175 ? 11.153 7.360 29.792 1.00 15.49 ? 175 ILE A N 1
ATOM 1409 C CA . ILE A 1 175 ? 11.091 6.435 28.667 1.00 14.79 ? 175 ILE A CA 1
ATOM 1410 C C . ILE A 1 175 ? 12.120 6.908 27.637 1.00 14.88 ? 175 ILE A C 1
ATOM 1411 O O . ILE A 1 175 ? 12.381 8.111 27.527 1.00 14.54 ? 175 ILE A O 1
ATOM 1412 C CB . ILE A 1 175 ? 9.652 6.341 28.037 1.00 15.29 ? 175 ILE A CB 1
ATOM 1413 C CG1 . ILE A 1 175 ? 9.039 7.763 27.811 1.00 13.65 ? 175 ILE A CG1 1
ATOM 1414 C CG2 . ILE A 1 175 ? 8.745 5.432 28.891 1.00 15.05 ? 175 ILE A CG2 1
ATOM 1415 C CD1 . ILE A 1 175 ? 7.809 7.759 26.923 1.00 15.08 ? 175 ILE A CD1 1
ATOM 1416 N N . VAL A 1 176 ? 12.720 5.948 26.914 1.00 15.20 ? 176 VAL A N 1
ATOM 1417 C CA . VAL A 1 176 ? 13.807 6.188 25.971 1.00 13.93 ? 176 VAL A CA 1
ATOM 1418 C C . VAL A 1 176 ? 13.520 5.432 24.688 1.00 14.02 ? 176 VAL A C 1
ATOM 1419 O O . VAL A 1 176 ? 13.093 4.299 24.727 1.00 13.43 ? 176 VAL A O 1
ATOM 1420 C CB . VAL A 1 176 ? 15.167 5.705 26.546 1.00 14.62 ? 176 VAL A CB 1
ATOM 1421 C CG1 . VAL A 1 176 ? 16.288 6.153 25.605 1.00 16.53 ? 176 VAL A CG1 1
ATOM 1422 C CG2 . VAL A 1 176 ? 15.378 6.272 27.914 1.00 16.40 ? 176 VAL A CG2 1
ATOM 1423 N N . GLN A 1 177 ? 13.691 6.082 23.551 1.00 13.57 ? 177 GLN A N 1
ATOM 1424 C CA . GLN A 1 177 ? 13.551 5.444 22.269 1.00 14.19 ? 177 GLN A CA 1
ATOM 1425 C C . GLN A 1 177 ? 14.757 5.768 21.419 1.00 13.54 ? 177 GLN A C 1
ATOM 1426 O O . GLN A 1 177 ? 15.185 6.912 21.364 1.00 14.50 ? 177 GLN A O 1
ATOM 1427 C CB . GLN A 1 177 ? 12.303 5.957 21.549 1.00 14.05
gitextract_erp639ca/
├── .gitignore
├── LICENSE
├── README.md
├── data/
│ └── example/
│ └── example_data/
│ ├── 2uxq.cif
│ ├── 3i5x.cif
│ ├── 4yaz.cif
│ ├── 5kl2.cif
│ ├── 6d1u.cif
│ ├── 6hrg.cif
│ └── 6llw.cif
├── environment.yml
├── pyproject.toml
├── src/
│ └── atomica/
│ ├── __init__.py
│ ├── data/
│ │ ├── README.md
│ │ ├── __init__.py
│ │ ├── converter/
│ │ │ ├── __init__.py
│ │ │ ├── atom_blocks_to_frag_blocks.py
│ │ │ ├── ligand_utils.py
│ │ │ ├── mol2_to_blocks.py
│ │ │ ├── pdb_lig_to_blocks.py
│ │ │ ├── pdb_to_list_blocks.py
│ │ │ └── sm_pdb_to_blocks.py
│ │ ├── dataset.py
│ │ ├── dataset_pretrain.py
│ │ ├── distributed_sampler.py
│ │ ├── get_torsion_mask.py
│ │ ├── mmap_dataset.py
│ │ ├── pdb_utils.py
│ │ ├── process_PeSTo_results.py
│ │ ├── process_QBioLiP_parallel.py
│ │ ├── process_csd.py
│ │ ├── process_pdbs.py
│ │ ├── tokenize_CSD.py
│ │ ├── tokenizer/
│ │ │ ├── __init__.py
│ │ │ ├── chem_utils.py
│ │ │ ├── mol_atom_match.py
│ │ │ ├── mol_bpe.py
│ │ │ ├── molecule.py
│ │ │ ├── singleton.py
│ │ │ └── tokenize_3d.py
│ │ └── torsion.py
│ ├── get_embeddings.py
│ ├── interaction_profiler/
│ │ ├── __init__.py
│ │ ├── detection.py
│ │ ├── interact_score.py
│ │ └── preparation.py
│ ├── models/
│ │ ├── __init__.py
│ │ ├── affinity_predictor.py
│ │ ├── atomica/
│ │ │ ├── __init__.py
│ │ │ ├── atomica.py
│ │ │ ├── encoder.py
│ │ │ └── utils.py
│ │ ├── classifier_model.py
│ │ ├── deprecated/
│ │ │ ├── DimeNet/
│ │ │ │ ├── dimenet.py
│ │ │ │ └── encoder.py
│ │ │ ├── EGNN/
│ │ │ │ ├── egnn.py
│ │ │ │ └── encoder.py
│ │ │ ├── GET/
│ │ │ │ ├── encoder.py
│ │ │ │ ├── model.py
│ │ │ │ ├── modules/
│ │ │ │ │ ├── get.py
│ │ │ │ │ ├── radial_basis.py
│ │ │ │ │ └── tools.py
│ │ │ │ └── pool_encoder.py
│ │ │ ├── SchNet/
│ │ │ │ ├── encoder.py
│ │ │ │ └── schnet.py
│ │ │ ├── TorchMD/
│ │ │ │ ├── encoder.py
│ │ │ │ ├── torchmd_et.py
│ │ │ │ └── utils.py
│ │ │ ├── __init__.py
│ │ │ ├── _binary_predictors.py
│ │ │ ├── _ddG_predictor.py
│ │ │ ├── get.py
│ │ │ ├── graph_classifier.py
│ │ │ ├── graph_multi_binary_classifier.py
│ │ │ └── graph_pair_classifier.py
│ │ ├── masking_model.py
│ │ ├── prediction_model.py
│ │ ├── pretrain_model.py
│ │ ├── prot_interface_model.py
│ │ └── tools.py
│ ├── train.py
│ ├── trainers/
│ │ ├── __init__.py
│ │ ├── abs_trainer.py
│ │ ├── affinity_trainer.py
│ │ ├── deprecated/
│ │ │ ├── EAB_trainer.py
│ │ │ ├── __init__.py
│ │ │ ├── binary_trainer.py
│ │ │ ├── ddG_trainer.py
│ │ │ ├── ec_trainer.py
│ │ │ ├── graph_classification_trainer.py
│ │ │ └── graph_pair_classification_trainer.py
│ │ ├── masking_trainer.py
│ │ ├── pretrain_trainer.py
│ │ └── prot_interface_trainer.py
│ └── utils/
│ ├── __init__.py
│ ├── logger.py
│ ├── losses.py
│ ├── nn_utils.py
│ ├── noise_transforms.py
│ ├── random_seed.py
│ ├── torus.py
│ └── visualize.py
├── tests/
│ ├── README.md
│ ├── __init__.py
│ └── test_import.py
└── tutorials/
├── 1_get_embeddings/
│ └── README.md
├── 2_atomica_ligand/
│ ├── ATOMICA_ligand_thresholds.json
│ ├── README.md
│ └── example_run_atomica_ligand.ipynb
├── 3_rna_structure_function/
│ ├── README.md
│ ├── multiclass_metrics.py
│ ├── multilabel_metrics.py
│ └── tutorial.py
├── 4_atomica_masif_benchmark/
│ ├── README.md
│ └── tutorial.py
├── 5_ppi_and_inhibitors/
│ ├── README.md
│ ├── paper.md
│ ├── prepare_data.py
│ ├── surface_sampler/
│ │ ├── __init__.py
│ │ ├── compute_surface_mesh.py
│ │ ├── extract_chain.py
│ │ ├── pdb_to_xyzrn.py
│ │ ├── sample_surface_points.py
│ │ └── surface_sampler.py
│ ├── tutorial_protein_peptide_inhibitors.py
│ └── tutorial_protein_protein_inhibitors.py
└── 6_interact_score/
├── README.md
└── example_run_interact_score.ipynb
SYMBOL INDEX (1085 symbols across 92 files)
FILE: src/atomica/data/converter/atom_blocks_to_frag_blocks.py
function atom_blocks_to_frag_blocks (line 9) | def atom_blocks_to_frag_blocks(
FILE: src/atomica/data/converter/ligand_utils.py
function _load_smiles_data (line 11) | def _load_smiles_data():
function _load_inchikey_data (line 27) | def _load_inchikey_data():
function get_ligand_smiles (line 43) | def get_ligand_smiles(ligand_code: str) -> str:
function get_ligand_inchikey (line 57) | def get_ligand_inchikey(ligand_code: str) -> str:
FILE: src/atomica/data/converter/mol2_to_blocks.py
function mol2_to_blocks (line 11) | def mol2_to_blocks(mol2_file: str, using_hydrogen: bool = False, molecul...
FILE: src/atomica/data/converter/pdb_lig_to_blocks.py
function extract_pdb_ligand (line 7) | def extract_pdb_ligand(pdb, lig_code, chain_id, smiles, lig_idx:int=None...
FILE: src/atomica/data/converter/pdb_to_list_blocks.py
function pdb_to_list_blocks (line 14) | def pdb_to_list_blocks(pdb: str, selected_chains: Optional[List[str]]=None,
function atoms_array_to_blocks (line 124) | def atoms_array_to_blocks(atoms_array: AtomArray) -> List[Block]:
function get_residues (line 150) | def get_residues(atoms_array: AtomArray) -> Tuple[np.ndarray, List[Tuple...
function pdb_to_list_blocks_and_atom_array (line 159) | def pdb_to_list_blocks_and_atom_array(pdb: str, selected_chains: Optiona...
FILE: src/atomica/data/converter/sm_pdb_to_blocks.py
function sm_pdb_to_blocks (line 10) | def sm_pdb_to_blocks(ligand_path, fragment=None, mol_idx=0):
FILE: src/atomica/data/dataset.py
class Block (line 27) | class Block:
method __init__ (line 28) | def __init__(self, symbol: str, units: List[Atom]) -> None:
method __len__ (line 32) | def __len__(self):
method __iter__ (line 35) | def __iter__(self):
method coords (line 39) | def coords(self):
method to_data (line 42) | def to_data(self):
function blocks_to_data (line 53) | def blocks_to_data(*blocks_list: List[List[Block]]):
function data_to_blocks (line 99) | def data_to_blocks(data, fragmentation_method=None):
function blocks_to_coords (line 132) | def blocks_to_coords(blocks: List[Block]):
function df_to_blocks (line 148) | def df_to_blocks(df, key_residue='residue', key_insertion_code='insertio...
function blocks_interface (line 186) | def blocks_interface(blocks1, blocks2, dist_th, return_indexes=False):
function item_to_pdb_file (line 205) | def item_to_pdb_file(item, output_pdb_file):
function filter_pdb_with_item (line 263) | def filter_pdb_with_item(item, pdb_path):
function filter_for_segment (line 289) | def filter_for_segment(data, keep_segment):
function randomly_sample_blocks (line 315) | def randomly_sample_blocks(data, p_keep=1.0, rng=None, p_none=0.0):
class BlockGeoAffDataset (line 386) | class BlockGeoAffDataset(torch.utils.data.Dataset):
method __init__ (line 388) | def __init__(self, data_file, database=None, dist_th=6, n_cpu=4, suffi...
method _load_data_file (line 428) | def _load_data_file(self):
method _post_process (line 433) | def _post_process(self, items, processed_data):
method _preprocess (line 438) | def _preprocess(self, item):
method __len__ (line 448) | def __len__(self):
method __getitem__ (line 451) | def __getitem__(self, idx):
method collate_fn (line 468) | def collate_fn(cls, batch):
class PDBBindBenchmark (line 483) | class PDBBindBenchmark(torch.utils.data.Dataset):
method __init__ (line 485) | def __init__(self, data_file):
method __len__ (line 490) | def __len__(self):
method __getitem__ (line 493) | def __getitem__(self, idx):
method collate_fn (line 513) | def collate_fn(cls, batch):
class PDBDataset (line 538) | class PDBDataset(torch.utils.data.Dataset):
method __init__ (line 540) | def __init__(self, data_file):
method __len__ (line 545) | def __len__(self):
method __getitem__ (line 548) | def __getitem__(self, idx):
method collate_fn (line 566) | def collate_fn(cls, batch):
class ProtInterfaceDataset (line 580) | class ProtInterfaceDataset(PDBDataset):
method __init__ (line 581) | def __init__(self, data_file):
method __getitem__ (line 588) | def __getitem__(self, idx):
method collate_fn (line 611) | def collate_fn(cls, batch):
class LabelledPDBDataset (line 622) | class LabelledPDBDataset(torch.utils.data.Dataset):
method __init__ (line 624) | def __init__(self, data_file, random_block_sampling=False, p_keep=1.0,...
method __len__ (line 638) | def __len__(self):
method __getitem__ (line 641) | def __getitem__(self, idx):
method collate_fn (line 672) | def collate_fn(cls, batch):
class MultiClassLabelledPDBDataset (line 694) | class MultiClassLabelledPDBDataset(torch.utils.data.Dataset):
method __init__ (line 696) | def __init__(self, data_file, random_block_sampling=False, p_keep=1.0,...
method __len__ (line 710) | def __len__(self):
method __getitem__ (line 713) | def __getitem__(self, idx):
method collate_fn (line 741) | def collate_fn(cls, batch):
class MixDatasetWrapper (line 763) | class MixDatasetWrapper(torch.utils.data.Dataset):
method __init__ (line 764) | def __init__(self, *datasets) -> None:
method __len__ (line 774) | def __len__(self):
method __getitem__ (line 777) | def __getitem__(self, idx):
method _get_raw_item (line 785) | def _get_raw_item(self, idx):
class DynamicBatchWrapper (line 795) | class DynamicBatchWrapper(torch.utils.data.Dataset):
method __init__ (line 796) | def __init__(self, dataset, max_n_vertex_per_batch, max_n_vertex_per_i...
method _form_batch (line 810) | def _form_batch(self):
method __len__ (line 846) | def __len__(self):
method __getitem__ (line 849) | def __getitem__(self, idx):
method collate_fn (line 852) | def collate_fn(self, batched_batch):
class BalancedDynamicBatchWrapper (line 858) | class BalancedDynamicBatchWrapper(DynamicBatchWrapper):
method __init__ (line 859) | def __init__(self, dataset, max_n_vertex_per_batch, max_n_vertex_per_i...
method _form_batch (line 866) | def _form_batch(self):
class PretrainBalancedDynamicBatchWrapper (line 872) | class PretrainBalancedDynamicBatchWrapper(DynamicBatchWrapper):
method __init__ (line 873) | def __init__(self, dataset, max_n_vertex_per_batch, max_n_vertex_per_i...
method _form_batch (line 881) | def _form_batch(self):
class DistillationDatasetWrapper (line 888) | class DistillationDatasetWrapper(torch.utils.data.Dataset):
method __init__ (line 897) | def __init__(self, base_dataset, teacher_logits_file):
method __len__ (line 920) | def __len__(self):
method __getitem__ (line 923) | def __getitem__(self, idx):
method collate_fn (line 943) | def collate_fn(cls, batch):
class ResidueDistillationDatasetWrapper (line 969) | class ResidueDistillationDatasetWrapper(torch.utils.data.Dataset):
method __init__ (line 982) | def __init__(self, base_dataset, teacher_logits_file):
method __len__ (line 1010) | def __len__(self):
method __getitem__ (line 1013) | def __getitem__(self, idx):
method collate_fn (line 1054) | def collate_fn(cls, batch):
class PocketEmbeddingDatasetWrapper (line 1081) | class PocketEmbeddingDatasetWrapper(torch.utils.data.Dataset):
method __init__ (line 1093) | def __init__(self, base_dataset, embeddings_file):
method __len__ (line 1123) | def __len__(self):
method __getitem__ (line 1126) | def __getitem__(self, idx):
method collate_fn (line 1136) | def collate_fn(cls, batch):
function parse (line 1163) | def parse():
function dataset_to_compressed_jsonl (line 1169) | def dataset_to_compressed_jsonl(dataset, output_file):
function compressed_jsonl_to_dataset (line 1176) | def compressed_jsonl_to_dataset(input_file):
function _maybe_convert_numpy_to_list (line 1187) | def _maybe_convert_numpy_to_list(item):
function open_data_file (line 1197) | def open_data_file(data_file):
FILE: src/atomica/data/dataset_pretrain.py
class PretrainMaskedDataset (line 11) | class PretrainMaskedDataset(torch.utils.data.Dataset):
method __init__ (line 12) | def __init__(self, data_file, mask_proportion, mask_token, atom_mask_t...
method set_crop (line 24) | def set_crop(self, max_n_vertex_per_item, fragmentation_method):
method preprocess (line 33) | def preprocess(self):
method __len__ (line 48) | def __len__(self):
method _get_raw_item (line 51) | def _get_raw_item(self, idx):
method __getitem__ (line 55) | def __getitem__(self, idx):
method collate_fn (line 114) | def collate_fn(cls, batch):
class PretrainTorsionDataset (line 140) | class PretrainTorsionDataset(torch.utils.data.Dataset):
method __init__ (line 142) | def __init__(self, data_file):
method preprocess (line 150) | def preprocess(self):
method _can_apply_torsion_noise (line 162) | def _can_apply_torsion_noise(cls, data, chosen_segment):
method set_torsion_noise (line 165) | def set_torsion_noise(self, noise_level):
method set_translation_noise (line 168) | def set_translation_noise(self, noise_level):
method set_rotation_noise (line 171) | def set_rotation_noise(self, noise_level, max_theta):
method set_crop (line 174) | def set_crop(self, max_n_vertex_per_item, fragmentation_method):
method __len__ (line 184) | def __len__(self):
method _get_raw_item (line 187) | def _get_raw_item(self, idx):
method __getitem__ (line 191) | def __getitem__(self, idx):
method collate_fn (line 256) | def collate_fn(cls, batch):
class PretrainMaskedTorsionDataset (line 335) | class PretrainMaskedTorsionDataset(PretrainTorsionDataset):
method __init__ (line 336) | def __init__(self, data_file, mask_proportion, mask_token, atom_mask_t...
method preprocess (line 348) | def preprocess(self):
method get_mask_for_item (line 360) | def get_mask_for_item(self, data):
method __getitem__ (line 368) | def __getitem__(self, idx):
method collate_fn (line 439) | def collate_fn(cls, batch):
class PretrainAtomDataset (line 450) | class PretrainAtomDataset(torch.utils.data.Dataset):
method __init__ (line 452) | def __init__(self, data_file):
method set_atom_noise (line 458) | def set_atom_noise(self, noise_level):
method set_translation_noise (line 461) | def set_translation_noise(self, noise_level):
method set_rotation_noise (line 464) | def set_rotation_noise(self, noise_level, max_theta):
method set_crop (line 467) | def set_crop(self, max_n_vertex_per_item, fragmentation_method):
method __len__ (line 475) | def __len__(self):
method _get_raw_item (line 478) | def _get_raw_item(self, idx):
method __getitem__ (line 482) | def __getitem__(self, idx):
method collate_fn (line 547) | def collate_fn(cls, batch):
class NoisyNodesTorsionDataset (line 570) | class NoisyNodesTorsionDataset(PretrainTorsionDataset):
method __init__ (line 571) | def __init__(self, data_file):
method __getitem__ (line 574) | def __getitem__(self, idx):
FILE: src/atomica/data/distributed_sampler.py
class DistributedSamplerResume (line 16) | class DistributedSamplerResume(Sampler[T_co]):
method __init__ (line 71) | def __init__(self, dataset: Dataset, num_replicas: Optional[int] = None,
method __iter__ (line 106) | def __iter__(self) -> Iterator[T_co]:
method __len__ (line 136) | def __len__(self) -> int:
method set_epoch (line 139) | def set_epoch(self, epoch: int, resume_index: Optional[int] = None) ->...
FILE: src/atomica/data/get_torsion_mask.py
function process_one (line 14) | def process_one(item):
function main (line 53) | def main(args):
function parse (line 64) | def parse():
FILE: src/atomica/data/mmap_dataset.py
function compress (line 13) | def compress(x):
function decompress (line 22) | def decompress(compressed_x):
function create_mmap (line 30) | def create_mmap(iterator, out_dir, total_len=None, commit_batch=10000):
class MMAPDataset (line 55) | class MMAPDataset(torch.utils.data.Dataset):
method __init__ (line 57) | def __init__(self, mmap_dir: str) -> None:
method __del__ (line 72) | def __del__(self):
method __len__ (line 76) | def __len__(self):
method __getitem__ (line 79) | def __getitem__(self, idx: int):
method collate_fn (line 91) | def collate_fn(cls, batch):
FILE: src/atomica/data/pdb_utils.py
function format_atom_element (line 70) | def format_atom_element(atom: str):
class Vocab (line 77) | class Vocab:
method __init__ (line 79) | def __init__(self):
method load_tokenizer (line 143) | def load_tokenizer(self, method: Optional[str]):
method abrv_to_symbol (line 149) | def abrv_to_symbol(self, abrv):
method symbol_to_abrv (line 153) | def symbol_to_abrv(self, symbol):
method abrv_to_idx (line 157) | def abrv_to_idx(self, abrv):
method symbol_to_idx (line 160) | def symbol_to_idx(self, symbol):
method idx_to_symbol (line 163) | def idx_to_symbol(self, idx):
method idx_to_abrv (line 166) | def idx_to_abrv(self, idx):
method get_pad_idx (line 169) | def get_pad_idx(self):
method get_mask_idx (line 172) | def get_mask_idx(self):
method get_special_mask (line 175) | def get_special_mask(self):
method get_atom_pad_idx (line 178) | def get_atom_pad_idx(self):
method get_atom_mask_idx (line 181) | def get_atom_mask_idx(self):
method get_atom_global_idx (line 184) | def get_atom_global_idx(self):
method get_atom_pos_pad_idx (line 187) | def get_atom_pos_pad_idx(self):
method get_atom_pos_mask_idx (line 190) | def get_atom_pos_mask_idx(self):
method get_atom_pos_global_idx (line 193) | def get_atom_pos_global_idx(self):
method idx_to_atom (line 196) | def idx_to_atom(self, idx):
method atom_to_idx (line 199) | def atom_to_idx(self, atom):
method idx_to_atom_pos (line 202) | def idx_to_atom_pos(self, idx):
method atom_pos_to_idx (line 205) | def atom_pos_to_idx(self, atom_pos):
method get_num_atom_type (line 208) | def get_num_atom_type(self):
method get_num_atom_pos (line 211) | def get_num_atom_pos(self):
method get_num_amino_acid_type (line 214) | def get_num_amino_acid_type(self):
method __len__ (line 217) | def __len__(self):
function format_aa_abrv (line 224) | def format_aa_abrv(abrv): # special cases
class Atom (line 230) | class Atom:
method __init__ (line 231) | def __init__(self, atom_name: str, coordinate: List, element: str, pos...
method get_element (line 242) | def get_element(self):
method get_coord (line 245) | def get_coord(self):
method get_pos_code (line 248) | def get_pos_code(self):
method __str__ (line 251) | def __str__(self) -> str:
class Residue (line 255) | class Residue:
method __init__ (line 256) | def __init__(self, symbol: str, atom_map: Dict, _id: Tuple, sidechain:...
method get_symbol (line 267) | def get_symbol(self):
method get_coord (line 270) | def get_coord(self, atom_name):
method get_coord_map (line 273) | def get_coord_map(self) -> Dict[str, List]:
method get_backbone_coord_map (line 276) | def get_backbone_coord_map(self) -> Dict[str, List]:
method get_sidechain_coord_map (line 279) | def get_sidechain_coord_map(self) -> Dict[str, List]:
method get_atom_names (line 286) | def get_atom_names(self):
method get_atom (line 289) | def get_atom(self, atom_name):
method get_id (line 292) | def get_id(self):
method has_atom (line 295) | def has_atom(self, atom_name):
method set_symbol (line 298) | def set_symbol(self, symbol):
method set_atom_map (line 302) | def set_atom_map(self, atom_map):
method dist_to (line 305) | def dist_to(self, residue): # measured by nearest atoms
method to_bio (line 313) | def to_bio(self):
method __iter__ (line 336) | def __iter__(self):
method __len__ (line 339) | def __len__(self):
class Peptide (line 343) | class Peptide:
method __init__ (line 344) | def __init__(self, _id, residues: List[Residue]):
method set_id (line 351) | def set_id(self, _id):
method get_id (line 354) | def get_id(self):
method get_seq (line 357) | def get_seq(self):
method get_span (line 360) | def get_span(self, i, j): # [i, j)
method get_residue (line 368) | def get_residue(self, i):
method get_ca_pos (line 371) | def get_ca_pos(self, i):
method get_cb_pos (line 374) | def get_cb_pos(self, i):
method set_residue_symbol (line 377) | def set_residue_symbol(self, i, symbol):
method set_residue (line 381) | def set_residue(self, i, symbol, coord):
method to_bio (line 385) | def to_bio(self):
method __iter__ (line 391) | def __iter__(self):
method __len__ (line 394) | def __len__(self):
method __str__ (line 397) | def __str__(self):
class Protein (line 401) | class Protein:
method __init__ (line 402) | def __init__(self, pdb_id, peptides):
method from_pdb (line 407) | def from_pdb(cls, pdb_path, include_all=False):
method get_id (line 466) | def get_id(self):
method num_chains (line 469) | def num_chains(self):
method get_chain (line 472) | def get_chain(self, name):
method get_chain_names (line 478) | def get_chain_names(self):
method to_bio (line 481) | def to_bio(self):
method to_pdb (line 489) | def to_pdb(self, path, atoms=None):
method __iter__ (line 507) | def __iter__(self):
method __eq__ (line 510) | def __eq__(self, other):
method __str__ (line 520) | def __str__(self):
class Complex (line 527) | class Complex(Protein):
method __init__ (line 528) | def __init__(self, pdb_id, peptides, receptor_chains=None, ligand_chai...
method from_pdb (line 546) | def from_pdb(cls, pdb_path, receptor_chains=None, ligand_chains=None, ...
method get_interacting_residues (line 550) | def get_interacting_residues(self, dist_th=10):
method __str__ (line 572) | def __str__(self):
function atom_features_from_residues (line 589) | def atom_features_from_residues(residue_list):
function coords_from_residues (line 611) | def coords_from_residues(residue_list):
function dist_matrix_from_coords (line 638) | def dist_matrix_from_coords(coords1, masks1, coords2, masks2):
function dist_matrix_from_residues (line 645) | def dist_matrix_from_residues(residue_list1, residue_list2):
FILE: src/atomica/data/process_PeSTo_results.py
function parse_args (line 14) | def parse_args():
function process_one (line 24) | def process_one(atom_array: bs.AtomArray):
FILE: src/atomica/data/process_QBioLiP_parallel.py
function pmap_multi (line 18) | def pmap_multi(pickleable_fn, data, n_jobs=None, verbose=1, desc=None, *...
function parse (line 54) | def parse():
function residue_to_pd_rows (line 78) | def residue_to_pd_rows(chain: str, residue: Residue):
function process_one_PP (line 94) | def process_one_PP(protein_file_name, data_dir_rec, data_dir_lig, interf...
function process_one_complex (line 135) | def process_one_complex(complex_file_name, data_dir_rec, data_dir_lig, i...
function filter_PP_indexes (line 218) | def filter_PP_indexes(args, start, end):
function filter_complex_indexes (line 242) | def filter_complex_indexes(args, start, end):
function process_shard (line 286) | def process_shard(params):
function main (line 323) | def main(args):
FILE: src/atomica/data/process_csd.py
function process_crystals (line 29) | def process_crystals(
function get_search_settings (line 79) | def get_search_settings(search_settings_param):
function get_crystal_features_pool (line 90) | def get_crystal_features_pool(params):
function save_results (line 111) | def save_results(results, csd_data_dir, processed_dir, worker_id):
function blocks_from_molecule (line 119) | def blocks_from_molecule(molecule):
function process_one (line 142) | def process_one(data_idx, molecule1, molecule2, interface_dist_th):
function process_crystal_entry (line 165) | def process_crystal_entry(crystal, intermolecular_cutoff):
function check_valid_molecule (line 211) | def check_valid_molecule(molecule):
function get_crystal_from_identifier (line 218) | def get_crystal_from_identifier(csd_data_directory, identifier):
FILE: src/atomica/data/process_pdbs.py
function parse_args (line 15) | def parse_args():
function process_PL_pdb (line 33) | def process_PL_pdb(pdb_file, pdb_id, rec_chain, lig_code, lig_chain, smi...
function group_chains (line 59) | def group_chains(list_chain_blocks, list_chain_pdb_indexes, group1, grou...
function process_pdb (line 73) | def process_pdb(pdb_file, pdb_id, group1_chains, group2_chains, dist_th):
function main (line 90) | def main(args):
FILE: src/atomica/data/tokenize_CSD.py
function pmap_multi (line 10) | def pmap_multi(pickleable_fn, data, n_jobs=None, verbose=1, desc=None, *...
function process_one (line 46) | def process_one(item, fragmentation_method):
function main (line 62) | def main(args):
function parse (line 79) | def parse():
FILE: src/atomica/data/tokenizer/chem_utils.py
function smi2mol (line 8) | def smi2mol(smiles: str, kekulize=False, sanitize=True):
function mol2smi (line 16) | def mol2smi(mol, canonical=True):
function get_submol (line 20) | def get_submol(mol, atom_indices, kekulize=False):
function get_submol_atom_map (line 38) | def get_submol_atom_map(mol, submol, group, kekulize=False):
function cnt_atom (line 69) | def cnt_atom(smi, return_dict=False):
FILE: src/atomica/data/tokenizer/mol_atom_match.py
function _mol_to_topology (line 109) | def _mol_to_topology(mol: Union[RDKitMol, str], include_Hs: bool=False):
function get_atom_map (line 135) | def get_atom_map(
function struct_to_topology (line 148) | def struct_to_topology(
function struct_to_bonds (line 173) | def struct_to_bonds(
FILE: src/atomica/data/tokenizer/mol_bpe.py
class MolInSubgraph (line 16) | class MolInSubgraph:
method __init__ (line 17) | def __init__(self, mol, kekulize=False):
method get_nei_subgraphs (line 36) | def get_nei_subgraphs(self):
method get_nei_smis (line 56) | def get_nei_smis(self):
method merge (line 71) | def merge(self, smi):
method get_smis_subgraphs (line 93) | def get_smis_subgraphs(self):
function freq_cnt (line 104) | def freq_cnt(mol):
function graph_bpe (line 113) | def graph_bpe(fname, vocab_len, vocab_path, cpus, kekulize):
class Tokenizer (line 174) | class Tokenizer:
method __init__ (line 175) | def __init__(self, vocab_path):
method tokenize (line 195) | def tokenize(self, mol):
method idx_to_subgraph (line 231) | def idx_to_subgraph(self, idx):
method subgraph_to_idx (line 234) | def subgraph_to_idx(self, subgraph):
method atom_vocab (line 237) | def atom_vocab(self):
method num_subgraph_type (line 240) | def num_subgraph_type(self):
method atom_pos_pad_idx (line 243) | def atom_pos_pad_idx(self):
method atom_pos_start_idx (line 246) | def atom_pos_start_idx(self):
method __call__ (line 249) | def __call__(self, mol):
method __len__ (line 252) | def __len__(self):
function parse (line 255) | def parse():
FILE: src/atomica/data/tokenizer/molecule.py
class SubgraphNode (line 16) | class SubgraphNode:
method __init__ (line 20) | def __init__(self, smiles: str, pos: int, atom_mapping: dict, kekulize...
method get_mol (line 27) | def get_mol(self):
method get_atom_mapping (line 31) | def get_atom_mapping(self):
method __str__ (line 34) | def __str__(self):
class SubgraphEdge (line 42) | class SubgraphEdge:
method __init__ (line 46) | def __init__(self, src: int, dst: int, edges: list):
method get_edges (line 54) | def get_edges(self):
method get_num_edges (line 57) | def get_num_edges(self):
method __str__ (line 60) | def __str__(self):
class Molecule (line 67) | class Molecule(nx.Graph):
method __init__ (line 70) | def __init__(self, mol: Union[str, RDKitMol]=None, groups: list=None, ...
method from_nx_graph (line 115) | def from_nx_graph(cls, graph: nx.Graph, deepcopy=True):
method merge (line 122) | def merge(cls, mol0, mol1, edge=None):
method get_edge (line 145) | def get_edge(self, i, j) -> SubgraphEdge:
method get_node (line 148) | def get_node(self, i) -> SubgraphNode:
method add_edge (line 151) | def add_edge(self, edge: SubgraphEdge) -> None:
method add_node (line 155) | def add_node(self, node: SubgraphNode) -> None:
method subgraph (line 159) | def subgraph(self, nodes: list):
method to_rdkit_mol (line 164) | def to_rdkit_mol(self):
method to_SVG (line 210) | def to_SVG(self, path: str, size: tuple=(200, 200), add_idx=False) -> ...
method to_smiles (line 251) | def to_smiles(self):
method __str__ (line 255) | def __str__(self):
FILE: src/atomica/data/tokenizer/singleton.py
function singleton (line 3) | def singleton(cls):
FILE: src/atomica/data/tokenizer/tokenize_3d.py
class TokenizerWrapper (line 22) | class TokenizerWrapper:
method __init__ (line 24) | def __init__(self, method=None):
method load (line 27) | def load(self, method: Optional[str]):
method __call__ (line 38) | def __call__(self, mol):
method get_frag_smiles (line 41) | def get_frag_smiles(self):
method __len__ (line 48) | def __len__(self):
function clean_bonds (line 57) | def clean_bonds(atoms: List[str], bonds: List[Tuple[int, int, int]]):
function format_atom (line 120) | def format_atom(atom):
function tokenize_3d (line 126) | def tokenize_3d(
FILE: src/atomica/data/torsion.py
function get_torsion_mask (line 8) | def get_torsion_mask(atoms, coords):
function modify_conformer_torsion_angles (line 55) | def modify_conformer_torsion_angles(coords, rotateable_edges, mask_rotat...
function get_backbone_mask (line 82) | def get_backbone_mask(atoms, atom_positions, is_nucleotide: bool = False):
function get_segment_torsion_mask (line 103) | def get_segment_torsion_mask(blocks):
function get_side_chain_torsion_mask (line 125) | def get_side_chain_torsion_mask(blocks):
function get_side_chain_torsion_mask_block (line 203) | def get_side_chain_torsion_mask_block(blocks):
FILE: src/atomica/get_embeddings.py
function main (line 12) | def main(args):
function parse_args (line 169) | def parse_args():
function cli (line 181) | def cli():
FILE: src/atomica/interaction_profiler/detection.py
class SegmentType (line 19) | class SegmentType(Enum):
class Mol (line 23) | class Mol:
method __init__ (line 24) | def __init__(self, mapper, segment_id):
method hydrophobic_atoms (line 35) | def hydrophobic_atoms(self, all_atoms):
method find_hba (line 48) | def find_hba(self, all_atoms):
method find_hbd (line 60) | def find_hbd(self, all_atoms, hydroph_atoms):
method find_rings (line 81) | def find_rings(self, mol, all_atoms):
method get_hydrophobic_atoms (line 120) | def get_hydrophobic_atoms(self):
method get_hba (line 123) | def get_hba(self):
method get_hbd (line 126) | def get_hbd(self):
method get_weak_hbd (line 129) | def get_weak_hbd(self):
method get_pos_charged (line 132) | def get_pos_charged(self):
method get_neg_charged (line 135) | def get_neg_charged(self):
class Ligand (line 139) | class Ligand(Mol):
method __init__ (line 140) | def __init__(self, mapper, segment_id):
method get_canonical_num (line 162) | def get_canonical_num(self, atomnum):
method is_functional_group (line 167) | def is_functional_group(atom, group):
method find_hal_acc (line 209) | def find_hal_acc(self, atoms):
method find_hal_don (line 223) | def find_hal_don(self, atoms):
method find_charged (line 237) | def find_charged(self, all_atoms):
method find_metal_binding (line 317) | def find_metal_binding(self, lig_atoms): #, water_oxygens):
class BindingSite (line 387) | class BindingSite(Mol):
method __init__ (line 388) | def __init__(self, mapper, segment_id):
method find_hal (line 400) | def find_hal(self, atoms):
method find_charged (line 413) | def find_charged(self, mol):
method find_metal_binding (line 463) | def find_metal_binding(self, mol):
class DataMapper (line 500) | class DataMapper:
method __init__ (line 503) | def __init__(self, data, pybel_mols):
method mapid (line 530) | def mapid(self, segment_id, pybabel_idx): # Mapping to original IDs
method id_to_atom (line 533) | def id_to_atom(self, original_idx):
method id_to_block (line 543) | def id_to_block(self, original_idx):
function saltbridge (line 548) | def saltbridge(poscenter, negcenter, protispos, noprot):
class InteractionProfile (line 573) | class InteractionProfile:
method __init__ (line 574) | def __init__(self, item, pybel_mols, *segment_types: Tuple[SegmentType]):
method __str__ (line 636) | def __str__(self):
method _convert_data (line 644) | def _convert_data(out_dict):
method summary (line 675) | def summary(self):
FILE: src/atomica/interaction_profiler/interact_score.py
function mask_block (line 15) | def mask_block(data, block_idx):
function get_residue_model_scores (line 30) | def get_residue_model_scores(model, data):
function get_residue_model_score (line 40) | def get_residue_model_score(model, data, block_idx):
function parse_args (line 51) | def parse_args():
FILE: src/atomica/interaction_profiler/preparation.py
function generated_to_xyz (line 10) | def generated_to_xyz(data):
function generated_to_sdf (line 19) | def generated_to_sdf(data):
function visualize_mol_sdf (line 29) | def visualize_mol_sdf(node_type, coords, save_sdf_path=None):
function visualize_data_sdf (line 39) | def visualize_data_sdf(data, save_dir=None):
function addh_to_mol (line 62) | def addh_to_mol(input_sdf_path, output_sdf_path):
function build_pybel_mols (line 97) | def build_pybel_mols(data, with_hydrogens=True, tmpfile_dir='./'):
FILE: src/atomica/models/__init__.py
function create_model (line 8) | def create_model(args):
FILE: src/atomica/models/affinity_predictor.py
class AffinityPredictor (line 12) | class AffinityPredictor(PredictionModel):
method __init__ (line 14) | def __init__(self, num_affinity_pred_layers, nonlinearity, affinity_pr...
method init_block_embedding (line 73) | def init_block_embedding(self, nonlinearity: nn.Module, block_embeddin...
method _load_from_pretrained (line 86) | def _load_from_pretrained(cls, pretrained_model, **kwargs):
method get_config (line 135) | def get_config(self):
method forward (line 151) | def forward(self, Z, B, A, block_lengths, lengths, segment_ids, label,...
method infer (line 222) | def infer(self, batch):
FILE: src/atomica/models/atomica/atomica.py
class InteractionModule (line 9) | class InteractionModule(torch.nn.Module):
method __init__ (line 10) | def __init__(
method remove_torsion_denoiser (line 150) | def remove_torsion_denoiser(self):
method forward (line 157) | def forward(self, node_attr, coords, batch_id, perturb_mask, edges, ed...
method build_tor_edges (line 273) | def build_tor_edges(self, tor_bonds, coords, node_embeddings, batch_id...
FILE: src/atomica/models/atomica/encoder.py
class ATOMICAEncoder (line 10) | class ATOMICAEncoder(nn.Module):
method __init__ (line 11) | def __init__(self, hidden_size, edge_size, n_layers=3, return_atom_noi...
method forward (line 21) | def forward(self, H, Z, batch_id, perturb_mask, edges, edge_attr, tor_...
class AttentionPooling (line 34) | class AttentionPooling(nn.Module):
method __init__ (line 35) | def __init__(self, hidden_size, num_heads=4, dropout=0.0, num_layers=4):
method forward (line 43) | def forward(self, block_repr, batch_id):
FILE: src/atomica/models/atomica/utils.py
class EquivariantLayerNorm (line 14) | class EquivariantLayerNorm(nn.Module):
method __init__ (line 15) | def __init__(self, irreps, eps=1e-5, affine=True, normalization="compo...
method __repr__ (line 38) | def __repr__(self):
method forward (line 42) | def forward(self, node_input, **kwargs):
class TensorProductConvLayer (line 118) | class TensorProductConvLayer(torch.nn.Module):
method __init__ (line 119) | def __init__(
method forward (line 162) | def forward(
class GaussianEmbedding (line 200) | class GaussianEmbedding(torch.nn.Module):
method __init__ (line 203) | def __init__(self, start=0.0, stop=5.0, num_gaussians=32):
method forward (line 210) | def forward(self, dist):
class AtomEncoder (line 217) | class AtomEncoder(nn.Module):
method __init__ (line 219) | def __init__(self, dim, trainable=True):
method forward (line 229) | def forward(self, elems):
class SphericalHarmonicEdgeAttrs (line 236) | class SphericalHarmonicEdgeAttrs(nn.Module):
method __init__ (line 237) | def __init__(
method forward (line 249) | def forward(self, edge_vec):
function batchify (line 253) | def batchify(tensor, batch_ids, max_seq_len=None):
function unbatchify (line 273) | def unbatchify(batchified_tensor, batchify_mask):
FILE: src/atomica/models/classifier_model.py
class ClassifierModel (line 7) | class ClassifierModel(PredictionModel):
method __init__ (line 9) | def __init__(self, num_pred_layers, nonlinearity, pred_dropout, pred_h...
method _load_from_pretrained (line 22) | def _load_from_pretrained(cls, pretrained_model, **kwargs):
method get_config (line 65) | def get_config(self):
method forward (line 75) | def forward(self, Z, B, A, block_lengths, lengths, segment_ids, label,...
method infer (line 81) | def infer(self, batch, extra_info=False):
class MultiClassClassifierModel (line 96) | class MultiClassClassifierModel(PredictionModel):
method __init__ (line 98) | def __init__(self, num_classes, loss_type='cross_entropy', focal_alpha...
method set_class_weights (line 131) | def set_class_weights(self, class_weights):
method _load_from_pretrained (line 147) | def _load_from_pretrained(cls, pretrained_model, **kwargs):
method get_config (line 211) | def get_config(self):
method forward (line 220) | def forward(self, Z, B, A, block_lengths, lengths, segment_ids, label,...
method infer (line 256) | def infer(self, batch, extra_info=False):
class RegressionPredictor (line 286) | class RegressionPredictor(PredictionModel):
method __init__ (line 288) | def __init__(self, **kwargs) -> None:
method _load_from_pretrained (line 304) | def _load_from_pretrained(cls, pretrained_model, **kwargs):
method forward (line 311) | def forward(self, Z, B, A, block_lengths, lengths, segment_ids, label,...
method infer (line 316) | def infer(self, batch, extra_info=False):
class ResidueClassifierModel (line 330) | class ResidueClassifierModel(PredictionModel):
method __init__ (line 332) | def __init__(self, num_pred_layers, nonlinearity, pred_dropout, pred_h...
method _load_from_pretrained (line 345) | def _load_from_pretrained(cls, pretrained_model, **kwargs):
method get_config (line 388) | def get_config(self):
method forward (line 398) | def forward(self, Z, B, A, block_lengths, lengths, segment_ids, label,...
method infer (line 406) | def infer(self, batch, extra_info=False):
class MultiLabelClassifierModel (line 422) | class MultiLabelClassifierModel(MultiClassClassifierModel):
method __init__ (line 424) | def __init__(self, num_classes, loss_type='binary_cross_entropy', foca...
method forward (line 432) | def forward(self, Z, B, A, block_lengths, lengths, segment_ids, label,...
method infer (line 469) | def infer(self, batch, extra_info=False):
FILE: src/atomica/models/deprecated/DimeNet/dimenet.py
function stable_norm (line 28) | def stable_norm(input, *args, **kwargs):
function sph1 (line 47) | def sph1(x, theta, sph_harm_form, modules):
function sph (line 51) | def sph(x, theta, sph_harm_form, modules):
class SphericalBasisLayer (line 56) | class SphericalBasisLayer(torch.nn.Module):
method __init__ (line 57) | def __init__(
method forward (line 98) | def forward(self, dist: Tensor, angle: Tensor, idx_kj: Tensor) -> Tensor:
class EmbeddingBlock (line 109) | class EmbeddingBlock(torch.nn.Module):
method __init__ (line 110) | def __init__(self, num_radial: int, hidden_channels: int, act: Callable):
method reset_parameters (line 119) | def reset_parameters(self):
method forward (line 123) | def forward(self, x: Tensor, rbf: Tensor, i: Tensor, j: Tensor) -> Ten...
class InteractionBlock (line 128) | class InteractionBlock(torch.nn.Module):
method __init__ (line 129) | def __init__(
method reset_parameters (line 163) | def reset_parameters(self):
method forward (line 178) | def forward(self, x: Tensor, rbf: Tensor, sbf: Tensor, idx_kj: Tensor,
class InteractionPPBlock (line 199) | class InteractionPPBlock(torch.nn.Module):
method __init__ (line 200) | def __init__(
method reset_parameters (line 241) | def reset_parameters(self):
method forward (line 262) | def forward(self, x: Tensor, rbf: Tensor, sbf: Tensor, idx_kj: Tensor,
class OutputBlock (line 295) | class OutputBlock(torch.nn.Module):
method __init__ (line 296) | def __init__(
method reset_parameters (line 315) | def reset_parameters(self):
method forward (line 322) | def forward(self, x: Tensor, rbf: Tensor, i: Tensor,
class OutputPPBlock (line 331) | class OutputPPBlock(torch.nn.Module):
method __init__ (line 332) | def __init__(
method reset_parameters (line 355) | def reset_parameters(self):
method forward (line 363) | def forward(self, x: Tensor, rbf: Tensor, i: Tensor,
function triplets (line 373) | def triplets(
class DimeNet (line 399) | class DimeNet(torch.nn.Module):
method __init__ (line 440) | def __init__(
method reset_parameters (line 490) | def reset_parameters(self):
method forward (line 499) | def forward(
class DimeNetPlusPlus (line 546) | class DimeNetPlusPlus(DimeNet):
method __init__ (line 583) | def __init__(
FILE: src/atomica/models/deprecated/DimeNet/encoder.py
function stable_norm (line 10) | def stable_norm(input, *args, **kwargs):
class DimeNetEncoder (line 13) | class DimeNetEncoder(nn.Module):
method __init__ (line 14) | def __init__(self, hidden_size, n_layers=3) -> None:
method forward (line 33) | def forward(self, H, Z, block_id, batch_id, edges, edge_attr=None):
FILE: src/atomica/models/deprecated/EGNN/egnn.py
class E_GCL (line 12) | class E_GCL(nn.Module):
method __init__ (line 18) | def __init__(self, input_nf, output_nf, hidden_nf, edges_in_d=0, act_f...
method edge_model (line 56) | def edge_model(self, source, target, radial, edge_attr):
method node_model (line 67) | def node_model(self, x, edge_index, edge_attr, node_attr):
method coord_model (line 79) | def coord_model(self, coord, edge_index, coord_diff, edge_feat):
method coord2radial (line 91) | def coord2radial(self, edge_index, coord):
method forward (line 102) | def forward(self, h, edge_index, coord, edge_attr=None, node_attr=None):
class EGNN (line 113) | class EGNN(nn.Module):
method __init__ (line 114) | def __init__(self, in_node_nf, hidden_nf, out_node_nf, in_edge_nf=0, a...
method forward (line 145) | def forward(self, h, x, edges, edge_attr):
function unsorted_segment_sum (line 153) | def unsorted_segment_sum(data, segment_ids, num_segments):
function unsorted_segment_mean (line 161) | def unsorted_segment_mean(data, segment_ids, num_segments):
FILE: src/atomica/models/deprecated/EGNN/encoder.py
class EGNNEncoder (line 9) | class EGNNEncoder(nn.Module):
method __init__ (line 10) | def __init__(self, hidden_size, edge_size, n_layers=3) -> None:
method forward (line 20) | def forward(self, H, Z, block_id, batch_id, edges, edge_attr=None):
FILE: src/atomica/models/deprecated/GET/encoder.py
class GETEncoder (line 13) | class GETEncoder(nn.Module):
method __init__ (line 14) | def __init__(self, hidden_size, radial_size, n_channel,
method forward (line 27) | def forward(self, H, Z, block_id, batch_id, edges, edge_attr=None):
FILE: src/atomica/models/deprecated/GET/model.py
class GETEncoder (line 20) | class GETEncoder(nn.Module):
method __init__ (line 21) | def __init__(self, hidden_size, n_channel, radial_size=16,
method message_passing (line 50) | def message_passing(self, Z, B, A, atom_positions, block_lengths, leng...
method forward (line 81) | def forward(self, Z, B, A, atom_positions, block_lengths, lengths, seg...
method infer (line 85) | def infer(self, batch):
FILE: src/atomica/models/deprecated/GET/modules/get.py
function stable_norm (line 15) | def stable_norm(input, *args, **kwargs):
class GET (line 18) | class GET(nn.Module):
method __init__ (line 21) | def __init__(self, d_hidden, d_radial, n_channel, n_rbf, cutoff=7.0, d...
method recover_scale (line 68) | def recover_scale(self, Z, block_id, batch_id, record_scale):
method forward (line 79) | def forward(self, H, Z, block_id, batch_id, edges, edge_attr=None, cac...
class GETLayer (line 115) | class GETLayer(nn.Module):
method __init__ (line 120) | def __init__(self, d_hidden, d_radial, n_channel, n_rbf, cutoff=7.0,
method attention (line 203) | def attention(self, H, Z, edges, edge_attr, cached_unit_edge_info):
method invariant_update (line 255) | def invariant_update(self, H_v, H, alpha, beta, D, cached_unit_edge_in...
method equivariant_update (line 274) | def equivariant_update(self, H_v, Z, alpha, beta, D, dZ, cached_unit_e...
method forward (line 297) | def forward(self, H, Z, block_id, edges, edge_attr=None, cached_unit_e...
class EquivariantFFN (line 321) | class EquivariantFFN(nn.Module):
method __init__ (line 322) | def __init__(self, d_in, d_hidden, d_out, n_channel, n_rbf=16, act_fn=...
method forward (line 370) | def forward(self, H, Z, block_id):
method _radial (line 404) | def _radial(self, Z, block_id):
class EquivariantLayerNorm (line 421) | class EquivariantLayerNorm(nn.Module):
method __init__ (line 423) | def __init__(self, d_hidden, n_channel, n_rbf=16, cutoff=7.0, act_fn=n...
method forward (line 440) | def forward(self, H, Z, block_id, batch_id):
FILE: src/atomica/models/deprecated/GET/modules/radial_basis.py
class GaussianSmearing (line 16) | class GaussianSmearing(torch.nn.Module):
method __init__ (line 17) | def __init__(
method forward (line 28) | def forward(self, dist: Tensor) -> Tensor:
class PolynomialEnvelope (line 33) | class PolynomialEnvelope(torch.nn.Module):
method __init__ (line 43) | def __init__(self, exponent):
method forward (line 51) | def forward(self, d_scaled):
class ExponentialEnvelope (line 61) | class ExponentialEnvelope(torch.nn.Module):
method __init__ (line 69) | def __init__(self):
method forward (line 72) | def forward(self, d_scaled):
class SphericalBesselBasis (line 79) | class SphericalBesselBasis(torch.nn.Module):
method __init__ (line 91) | def __init__(
method forward (line 108) | def forward(self, d_scaled):
class BernsteinBasis (line 116) | class BernsteinBasis(torch.nn.Module):
method __init__ (line 133) | def __init__(
method forward (line 157) | def forward(self, d_scaled):
class RadialBasis (line 165) | class RadialBasis(torch.nn.Module):
method __init__ (line 180) | def __init__(
method forward (line 219) | def forward(self, d):
FILE: src/atomica/models/deprecated/GET/modules/tools.py
function _unit_edges_from_block_edges (line 11) | def _unit_edges_from_block_edges(unit_block_id, block_src_dst, Z=None, k...
function _block_edge_dist (line 96) | def _block_edge_dist(X, block_id, src_dst):
class KNNBatchEdgeConstructor (line 115) | class KNNBatchEdgeConstructor(BatchEdgeConstructor):
method __init__ (line 116) | def __init__(self, k_neighbors, global_message_passing=True, global_no...
method _construct_intra_edges (line 121) | def _construct_intra_edges(self, S, batch_id, segment_ids, **kwargs):
method _construct_inter_edges (line 132) | def _construct_inter_edges(self, S, batch_id, segment_ids, **kwargs):
method _construct_global_edges (line 143) | def _construct_global_edges(self, S, batch_id, segment_ids, **kwargs):
method _construct_seq_edges (line 149) | def _construct_seq_edges(self, S, batch_id, segment_ids, **kwargs):
class BlockEmbedding (line 154) | class BlockEmbedding(nn.Module):
method __init__ (line 158) | def __init__(self, num_block_type, num_atom_type, num_atom_position, e...
method forward (line 166) | def forward(self, B, A, atom_positions, block_id):
FILE: src/atomica/models/deprecated/GET/pool_encoder.py
class GETPoolEncoder (line 13) | class GETPoolEncoder(nn.Module):
method __init__ (line 14) | def __init__(self, hidden_size, radial_size, n_channel,
method forward (line 27) | def forward(self, H, Z, block_id, batch_id, edges, edge_attr=None):
FILE: src/atomica/models/deprecated/SchNet/encoder.py
class SchNetEncoder (line 9) | class SchNetEncoder(nn.Module):
method __init__ (line 10) | def __init__(self, hidden_size, edge_size, n_layers=3) -> None:
method forward (line 22) | def forward(self, H, Z, block_id, batch_id, edges, edge_attr=None):
FILE: src/atomica/models/deprecated/SchNet/schnet.py
class SchNet (line 40) | class SchNet(torch.nn.Module):
method __init__ (line 98) | def __init__(
method reset_parameters (line 150) | def reset_parameters(self):
method forward (line 161) | def forward(self, h: Tensor, pos: Tensor,
method __repr__ (line 185) | def __repr__(self) -> str:
class RadiusInteractionGraph (line 194) | class RadiusInteractionGraph(torch.nn.Module):
method __init__ (line 206) | def __init__(self, cutoff: float = 10.0, max_num_neighbors: int = 32):
method forward (line 211) | def forward(self, pos: Tensor, batch: Tensor) -> Tuple[Tensor, Tensor]:
class InteractionBlock (line 227) | class InteractionBlock(torch.nn.Module):
method __init__ (line 228) | def __init__(self, hidden_channels: int, num_gaussians: int,
method reset_parameters (line 243) | def reset_parameters(self):
method forward (line 252) | def forward(self, x: Tensor, edge_index: Tensor, edge_weight: Tensor,
class CFConv (line 260) | class CFConv(MessagePassing):
method __init__ (line 261) | def __init__(
method reset_parameters (line 277) | def reset_parameters(self):
method forward (line 282) | def forward(self, x: Tensor, edge_index: Tensor, edge_weight: Tensor,
method message (line 292) | def message(self, x_j: Tensor, W: Tensor) -> Tensor:
class GaussianSmearing (line 296) | class GaussianSmearing(torch.nn.Module):
method __init__ (line 297) | def __init__(
method forward (line 308) | def forward(self, dist: Tensor) -> Tensor:
class ShiftedSoftplus (line 313) | class ShiftedSoftplus(torch.nn.Module):
method __init__ (line 314) | def __init__(self):
method forward (line 318) | def forward(self, x: Tensor) -> Tensor:
FILE: src/atomica/models/deprecated/TorchMD/encoder.py
function stable_norm (line 10) | def stable_norm(input, *args, **kwargs):
class TorchMDEncoder (line 14) | class TorchMDEncoder(nn.Module):
method __init__ (line 15) | def __init__(self, hidden_size, edge_size, n_layers=3) -> None:
method forward (line 29) | def forward(self, H, Z, block_id, batch_id, edges, edge_attr=None):
FILE: src/atomica/models/deprecated/TorchMD/torchmd_et.py
class TorchMD_ET (line 18) | class TorchMD_ET(nn.Module):
method __init__ (line 57) | def __init__(
method reset_parameters (line 142) | def reset_parameters(self):
method forward (line 150) | def forward(
method __repr__ (line 188) | def __repr__(self):
class EquivariantMultiHeadAttention (line 206) | class EquivariantMultiHeadAttention(MessagePassing):
method __init__ (line 207) | def __init__(
method reset_parameters (line 252) | def reset_parameters(self):
method forward (line 270) | def forward(self, x, vec, edge_index, r_ij, f_ij, d_ij):
method message (line 312) | def message(self, q_i, k_j, v_j, vec_j, dk, dv, r_ij, d_ij):
method aggregate (line 335) | def aggregate(
method update (line 347) | def update(
FILE: src/atomica/models/deprecated/TorchMD/utils.py
function visualize_basis (line 13) | def visualize_basis(basis_type, num_rbf=50, cutoff_lower=0, cutoff_upper...
class NeighborEmbedding (line 44) | class NeighborEmbedding(MessagePassing):
method __init__ (line 45) | def __init__(self, hidden_channels, num_rbf, cutoff_lower, cutoff_uppe...
method reset_parameters (line 54) | def reset_parameters(self):
method forward (line 61) | def forward(self, z, x, edge_index, edge_weight, edge_attr):
method message (line 78) | def message(self, x_j, W):
class GaussianSmearing (line 82) | class GaussianSmearing(nn.Module):
method __init__ (line 83) | def __init__(self, cutoff_lower=0.0, cutoff_upper=5.0, num_rbf=50, tra...
method _initial_params (line 98) | def _initial_params(self):
method reset_parameters (line 103) | def reset_parameters(self):
method forward (line 108) | def forward(self, dist):
class ExpNormalSmearing (line 113) | class ExpNormalSmearing(nn.Module):
method __init__ (line 114) | def __init__(self, cutoff_lower=0.0, cutoff_upper=5.0, num_rbf=50, tra...
method _initial_params (line 132) | def _initial_params(self):
method reset_parameters (line 144) | def reset_parameters(self):
method forward (line 149) | def forward(self, dist):
class ShiftedSoftplus (line 157) | class ShiftedSoftplus(nn.Module):
method __init__ (line 158) | def __init__(self):
method forward (line 162) | def forward(self, x):
class CosineCutoff (line 166) | class CosineCutoff(nn.Module):
method __init__ (line 167) | def __init__(self, cutoff_lower=0.0, cutoff_upper=5.0):
method forward (line 172) | def forward(self, distances):
class Distance (line 197) | class Distance(nn.Module):
method __init__ (line 198) | def __init__(
method forward (line 213) | def forward(self, pos, batch):
class GatedEquivariantBlock (line 258) | class GatedEquivariantBlock(nn.Module):
method __init__ (line 263) | def __init__(
method reset_parameters (line 289) | def reset_parameters(self):
method forward (line 297) | def forward(self, x, v):
FILE: src/atomica/models/deprecated/_binary_predictors.py
class BinaryPredictor (line 16) | class BinaryPredictor(nn.Module):
method __init__ (line 18) | def __init__(self, atom_hidden_size, block_hidden_size, edge_size, k_n...
method load_from_pretrained (line 80) | def load_from_pretrained(cls, pretrain_ckpt, **kwargs):
method forward_one_encoder (line 124) | def forward_one_encoder(self, Z, B, A, block_lengths, lengths, segment...
method forward (line 139) | def forward(self, Z0, B0, A0, block_lengths0, lengths0, segment_ids0,
method infer (line 179) | def infer(self, batch):
class BinaryPredictorMSP (line 197) | class BinaryPredictorMSP(nn.Module):
method __init__ (line 199) | def __init__(self, atom_hidden_size, block_hidden_size, edge_size, k_n...
method load_from_pretrained (line 269) | def load_from_pretrained(cls, pretrain_ckpt, **kwargs):
method forward_one_encoder_bottom (line 316) | def forward_one_encoder_bottom(self, Z, B, A, atom_repr, block_lengths...
method forward_one_encoder_bottom_to_top (line 349) | def forward_one_encoder_bottom_to_top(self, Z, B, A, atom_repr, block_...
method forward_one_encoder_top (line 386) | def forward_one_encoder_top(self, top_H_0, top_Z, batch_id, edges, edg...
method forward (line 396) | def forward(self, Z0, B0, A0, block_lengths0, lengths0, segment_ids0, ...
method infer (line 519) | def infer(self, batch):
class BinaryPredictorMSP2 (line 539) | class BinaryPredictorMSP2(nn.Module):
method __init__ (line 541) | def __init__(self, atom_hidden_size, block_hidden_size, edge_size, k_n...
method load_from_pretrained (line 628) | def load_from_pretrained(cls, pretrain_ckpt, **kwargs):
method forward_one_encoder_bottom (line 669) | def forward_one_encoder_bottom(self, Z, B, A, atom_repr, block_lengths...
method forward_one_encoder_bottom_to_top (line 697) | def forward_one_encoder_bottom_to_top(self, Z, B, A, atom_repr, block_...
method forward_one_encoder_top (line 729) | def forward_one_encoder_top(self, top_H_0, top_Z, batch_id, edges, edg...
method forward (line 734) | def forward(self, Z0, B0, A0, block_lengths0, lengths0, segment_ids0, ...
method infer (line 803) | def infer(self, batch):
FILE: src/atomica/models/deprecated/_ddG_predictor.py
class DDGPredictor (line 12) | class DDGPredictor(PredictionModel):
method __init__ (line 14) | def __init__(self, **kwargs) -> None:
method load_from_pretrained (line 66) | def load_from_pretrained(cls, pretrain_ckpt, **kwargs):
method get_pred (line 73) | def get_pred(self, B, top_Z, esm_embeddings, lengths, segment_ids, mt_...
method forward (line 120) | def forward(self, data, ddg, mt_block_indexes) -> PredictionReturnValue:
method infer (line 130) | def infer(self, batch):
class GLOFPredictor (line 143) | class GLOFPredictor(PredictionModel):
method __init__ (line 145) | def __init__(self, **kwargs) -> None:
method load_from_pretrained (line 174) | def load_from_pretrained(cls, pretrain_ckpt, **kwargs):
method get_pred (line 181) | def get_pred(self, B, top_Z, lengths, segment_ids, mt_block_indexes):
method forward (line 213) | def forward(self, data, labels, mt_block_indexes) -> PredictionReturnV...
method infer (line 222) | def infer(self, batch):
FILE: src/atomica/models/deprecated/get.py
function stable_norm (line 15) | def stable_norm(input, *args, **kwargs):
class GaussianSmearing (line 19) | class GaussianSmearing(torch.nn.Module):
method __init__ (line 20) | def __init__(
method forward (line 31) | def forward(self, dist: Tensor) -> Tensor:
class PolynomialEnvelope (line 36) | class PolynomialEnvelope(torch.nn.Module):
method __init__ (line 46) | def __init__(self, exponent):
method forward (line 54) | def forward(self, d_scaled):
class ExponentialEnvelope (line 64) | class ExponentialEnvelope(torch.nn.Module):
method __init__ (line 72) | def __init__(self):
method forward (line 75) | def forward(self, d_scaled):
class SphericalBesselBasis (line 82) | class SphericalBesselBasis(torch.nn.Module):
method __init__ (line 94) | def __init__(
method forward (line 111) | def forward(self, d_scaled):
class BernsteinBasis (line 119) | class BernsteinBasis(torch.nn.Module):
method __init__ (line 136) | def __init__(
method forward (line 160) | def forward(self, d_scaled):
class RadialBasis (line 168) | class RadialBasis(torch.nn.Module):
method __init__ (line 183) | def __init__(
method forward (line 222) | def forward(self, d):
class GET (line 231) | class GET(nn.Module):
method __init__ (line 234) | def __init__(self, d_hidden, d_radial, n_channel, n_rbf, cutoff=7.0, d...
method recover_scale (line 281) | def recover_scale(self, Z, block_id, batch_id, record_scale):
method forward (line 292) | def forward(self, H, Z, block_id, batch_id, edges, edge_attr=None, cac...
class GETLayer (line 328) | class GETLayer(nn.Module):
method __init__ (line 333) | def __init__(self, d_hidden, d_radial, n_channel, n_rbf, cutoff=7.0,
method attention (line 416) | def attention(self, H, Z, edges, edge_attr, cached_unit_edge_info):
method invariant_update (line 468) | def invariant_update(self, H_v, H, alpha, beta, D, cached_unit_edge_in...
method equivariant_update (line 487) | def equivariant_update(self, H_v, Z, alpha, beta, D, dZ, cached_unit_e...
method forward (line 510) | def forward(self, H, Z, block_id, edges, edge_attr=None, cached_unit_e...
class EquivariantFFN (line 534) | class EquivariantFFN(nn.Module):
method __init__ (line 535) | def __init__(self, d_in, d_hidden, d_out, n_channel, n_rbf=16, act_fn=...
method forward (line 583) | def forward(self, H, Z, block_id):
method _radial (line 617) | def _radial(self, Z, block_id):
class EquivariantLayerNorm (line 634) | class EquivariantLayerNorm(nn.Module):
method __init__ (line 636) | def __init__(self, d_hidden, n_channel, n_rbf=16, cutoff=7.0, act_fn=n...
method forward (line 653) | def forward(self, H, Z, block_id, batch_id):
class GETEncoder (line 676) | class GETEncoder(nn.Module):
method __init__ (line 677) | def __init__(self, hidden_size, radial_size, n_channel,
method forward (line 690) | def forward(self, H, Z, block_id, batch_id, edges, edge_attr=None):
FILE: src/atomica/models/deprecated/graph_classifier.py
class GraphClassifier (line 9) | class GraphClassifier(PredictionModel):
method __init__ (line 11) | def __init__(self, model_type, hidden_size, n_channel, num_class, **kw...
method forward (line 18) | def forward(self, Z, B, A, atom_positions, block_lengths, lengths, seg...
method infer (line 24) | def infer(self, batch):
FILE: src/atomica/models/deprecated/graph_multi_binary_classifier.py
class GraphMultiBinaryClassifier (line 10) | class GraphMultiBinaryClassifier(PredictionModel):
method __init__ (line 11) | def __init__(self, n_task, model_type, hidden_size, n_channel, **kwarg...
method forward (line 21) | def forward(self, Z, B, A, atom_positions, block_lengths, lengths, seg...
FILE: src/atomica/models/deprecated/graph_pair_classifier.py
class GraphPairClassifier (line 10) | class GraphPairClassifier(PredictionModel):
method __init__ (line 12) | def __init__(self, model_type, hidden_size, n_channel, num_class, **kw...
method forward (line 19) | def forward(self, Z, B, A, atom_positions, block_lengths, lengths, seg...
method infer (line 26) | def infer(self, batch):
FILE: src/atomica/models/masking_model.py
class MaskedNodeModel (line 11) | class MaskedNodeModel(DenoisePretrainModel):
method __init__ (line 13) | def __init__(self, atom_hidden_size, block_hidden_size, edge_size, k_n...
method _load_from_pretrained (line 25) | def _load_from_pretrained(cls, pretrained_model, **kwargs):
method get_config (line 56) | def get_config(self):
method load_from_pretrained (line 72) | def load_from_pretrained(cls, pretrain_ckpt, **kwargs):
method load_from_config_and_weights (line 77) | def load_from_config_and_weights(cls, config_path, weights_path, **kwa...
method forward (line 93) | def forward(self, Z, B, A, block_lengths, lengths, segment_ids, masked...
method infer (line 146) | def infer(self, batch):
FILE: src/atomica/models/prediction_model.py
class PredictionModel (line 15) | class PredictionModel(DenoisePretrainModel):
method __init__ (line 16) | def __init__(self, atom_hidden_size, block_hidden_size, edge_size, k_n...
method _load_from_pretrained (line 27) | def _load_from_pretrained(cls, pretrained_model: DenoisePretrainModel,...
method get_config (line 62) | def get_config(self):
method load_from_pretrained (line 77) | def load_from_pretrained(cls, pretrain_ckpt, **kwargs):
method load_from_config_and_weights (line 82) | def load_from_config_and_weights(cls, config_path, weights_path, **kwa...
method forward (line 119) | def forward(self, Z, B, A, block_lengths, lengths, segment_ids, return...
method infer (line 185) | def infer(self, batch):
FILE: src/atomica/models/pretrain_model.py
function construct_edges (line 28) | def construct_edges(edge_constructor, B, batch_id, segment_ids, X, block...
class DenoisePretrainModel (line 81) | class DenoisePretrainModel(nn.Module):
method __init__ (line 83) | def __init__(self, atom_hidden_size, block_hidden_size, edge_size=16, ...
method get_config (line 199) | def get_config(self):
method load_from_config_and_weights (line 225) | def load_from_config_and_weights(cls, config_path, weights_path):
method get_edges (line 235) | def get_edges(self, B, batch_id, segment_ids, Z, block_id, global_mess...
method forward (line 257) | def forward(self, Z, B, A, block_lengths, lengths, segment_ids,
class DenoisePretrainModelWithBlockEmbedding (line 416) | class DenoisePretrainModelWithBlockEmbedding(DenoisePretrainModel):
method __init__ (line 417) | def __init__(self, atom_hidden_size, block_hidden_size, edge_size=16, ...
method get_config (line 456) | def get_config(self):
method load_from_config_and_weights (line 469) | def load_from_config_and_weights(cls, config_path, weights_path):
method init_block_embedding (line 478) | def init_block_embedding(self, nonlinearity: nn.Module, block_embeddin...
method forward (line 491) | def forward(self, Z, B, A, block_lengths, lengths, segment_ids,
FILE: src/atomica/models/prot_interface_model.py
class ProteinInterfaceModel (line 9) | class ProteinInterfaceModel(nn.Module):
method __init__ (line 10) | def __init__(self, model: PredictionModel) -> None:
method _load_from_pretrained (line 34) | def _load_from_pretrained(cls, pretrained_model, **kwargs):
method get_config (line 70) | def get_config(self):
method load_from_pretrained (line 77) | def load_from_pretrained(cls, pretrain_ckpt, **kwargs):
method load_from_config_and_weights (line 84) | def load_from_config_and_weights(cls, config_path, weights_path, **kwa...
method forward (line 106) | def forward(self, batch_cmplx, batch_prot) -> PredictionReturnValue:
method infer (line 124) | def infer(self, batch_prot, extra_info=False):
function calculate_contrastive_loss (line 138) | def calculate_contrastive_loss(z, augmented_z, temperature=0.5, device="...
FILE: src/atomica/models/tools.py
function _unit_edges_from_block_edges (line 11) | def _unit_edges_from_block_edges(unit_block_id, block_src_dst, Z=None, k...
function _block_edge_dist (line 96) | def _block_edge_dist(X, block_id, src_dst):
function sequential_and (line 114) | def sequential_and(*tensors):
function sequential_or (line 121) | def sequential_or(*tensors):
function graph_to_batch (line 128) | def graph_to_batch(tensor, batch_id, padding_value=0, mask_is_pad=True):
function _knn_edges (line 148) | def _knn_edges(dist, src_dst, k_neighbors, batch_info):
function _radial_edges (line 180) | def _radial_edges(dist, src_dst, dist_cut_off):
class BatchEdgeConstructor (line 191) | class BatchEdgeConstructor:
method __init__ (line 201) | def __init__(self, global_node_id_vocab=[], delete_self_loop=True) -> ...
method _reset_buffer (line 208) | def _reset_buffer(self):
method get_batch_edges (line 221) | def get_batch_edges(self, batch_id):
method _prepare (line 244) | def _prepare(self, S, batch_id, segment_ids) -> None:
method _construct_intra_edges (line 265) | def _construct_intra_edges(self, S, batch_id, segment_ids, **kwargs):
method _construct_inter_edges (line 272) | def _construct_inter_edges(self, S, batch_id, segment_ids, **kwargs):
method _construct_global_edges (line 279) | def _construct_global_edges(self, S, batch_id, segment_ids, **kwargs):
method _construct_seq_edges (line 289) | def _construct_seq_edges(self, S, batch_id, segment_ids, **kwargs):
method __call__ (line 301) | def __call__(self, S, batch_id, segment_ids, **kwargs):
class KNNBatchEdgeConstructor (line 325) | class KNNBatchEdgeConstructor(BatchEdgeConstructor):
method __init__ (line 326) | def __init__(self, k_neighbors, global_message_passing=True, global_no...
method _construct_intra_edges (line 331) | def _construct_intra_edges(self, S, batch_id, segment_ids, **kwargs):
method _construct_inter_edges (line 342) | def _construct_inter_edges(self, S, batch_id, segment_ids, **kwargs):
method _construct_global_edges (line 353) | def _construct_global_edges(self, S, batch_id, segment_ids, **kwargs):
method _construct_seq_edges (line 359) | def _construct_seq_edges(self, S, batch_id, segment_ids, **kwargs):
class BlockEmbedding (line 364) | class BlockEmbedding(nn.Module):
method __init__ (line 368) | def __init__(self, num_block_type, num_atom_type, atom_embed_size, blo...
method forward (line 375) | def forward(self, B, A, block_id):
class CrossAttention (line 408) | class CrossAttention(nn.Module):
method __init__ (line 409) | def __init__(self, dim_query, dim_kv, dim_out, num_heads, dropout):
method forward (line 421) | def forward(self, query, key_value):
class CrossAttentionWithSpatialEncoding (line 457) | class CrossAttentionWithSpatialEncoding(nn.Module):
method __init__ (line 458) | def __init__(self, dim_query, dim_kv, dim_out, num_heads, dropout):
method forward (line 480) | def forward(self, query, key_value, pairwise_distance, pairwise_mask):
FILE: src/atomica/train.py
function parse (line 27) | def parse():
function create_dataset (line 152) | def create_dataset(task, path, path2=None, path3=None, fragment=None, ra...
function set_noise (line 263) | def set_noise(dataset, args):
function create_trainer (line 291) | def create_trainer(model, train_loader, valid_loader, config, resume_sta...
function main (line 324) | def main(args):
function cli (line 628) | def cli():
FILE: src/atomica/trainers/abs_trainer.py
class TrainConfig (line 13) | class TrainConfig:
method __init__ (line 14) | def __init__(self, save_dir, lr, max_epoch,
method add_parameter (line 33) | def add_parameter(self, **kwargs):
method __str__ (line 36) | def __str__(self):
class LearningRateWarmup (line 39) | class LearningRateWarmup(object):
method __init__ (line 41) | def __init__(self, optimizer, warmup_iteration, start_lr, target_lr, a...
method warmup_learning_rate (line 49) | def warmup_learning_rate(self, cur_iteration):
method step (line 54) | def step(self, cur_iteration):
method load_state_dict (line 60) | def load_state_dict(self, state_dict):
method get_last_lr (line 63) | def get_last_lr(self):
class Trainer (line 66) | class Trainer:
method __init__ (line 67) | def __init__(self, model, train_loader, valid_loader, config):
method to_device (line 104) | def to_device(cls, data, device):
method _is_main_proc (line 115) | def _is_main_proc(self):
method _get_version (line 118) | def _get_version(self):
method _before_train_epoch_start (line 127) | def _before_train_epoch_start(self):
method _train_epoch (line 130) | def _train_epoch(self, device):
method _valid_epoch (line 184) | def _valid_epoch(self, device):
method _metric_better (line 243) | def _metric_better(self, new):
method _maintain_topk_checkpoint (line 252) | def _maintain_topk_checkpoint(self, valid_metric, ckpt_path):
method _maintain_topk_weights (line 278) | def _maintain_topk_weights(self, valid_metric, weights_path):
method train (line 304) | def train(self, device_ids, local_rank, use_wandb=False, use_raytune=F...
method log (line 336) | def log(self, name, value, step, val=False):
method get_optimizer (line 348) | def get_optimizer(self):
method get_scheduler (line 353) | def get_scheduler(self, optimizer):
method train_step (line 362) | def train_step(self, batch, batch_idx):
method valid_step (line 368) | def valid_step(self, batch, batch_idx):
FILE: src/atomica/trainers/affinity_trainer.py
class AffinityTrainer (line 18) | class AffinityTrainer(Trainer):
method __init__ (line 20) | def __init__(self, model, train_loader, valid_loader, config):
method get_optimizer (line 27) | def get_optimizer(self):
method get_scheduler (line 31) | def get_scheduler(self, optimizer):
method lr_weight (line 40) | def lr_weight(self, step):
method train_step (line 45) | def train_step(self, batch, batch_idx):
method valid_step (line 49) | def valid_step(self, batch, batch_idx):
method _before_train_epoch_start (line 52) | def _before_train_epoch_start(self):
method share_step (line 57) | def share_step(self, batch, batch_idx, val=False):
method _valid_epoch (line 80) | def _valid_epoch(self, device):
class ClassifierTrainer (line 149) | class ClassifierTrainer(Trainer):
method __init__ (line 151) | def __init__(self, model, train_loader, valid_loader, config):
method get_optimizer (line 159) | def get_optimizer(self):
method get_scheduler (line 163) | def get_scheduler(self, optimizer):
method lr_weight (line 172) | def lr_weight(self, step):
method train_step (line 177) | def train_step(self, batch, batch_idx):
method valid_step (line 181) | def valid_step(self, batch, batch_idx):
method _before_train_epoch_start (line 184) | def _before_train_epoch_start(self):
method share_step (line 189) | def share_step(self, batch, batch_idx, val=False):
method _valid_epoch (line 278) | def _valid_epoch(self, device):
class MultiClassClassifierTrainer (line 354) | class MultiClassClassifierTrainer(Trainer):
method __init__ (line 356) | def __init__(self, model, train_loader, valid_loader, config):
method get_optimizer (line 363) | def get_optimizer(self):
method get_scheduler (line 367) | def get_scheduler(self, optimizer):
method lr_weight (line 376) | def lr_weight(self, step):
method train_step (line 381) | def train_step(self, batch, batch_idx):
method valid_step (line 385) | def valid_step(self, batch, batch_idx):
method _before_train_epoch_start (line 388) | def _before_train_epoch_start(self):
method share_step (line 393) | def share_step(self, batch, batch_idx, val=False):
method _valid_epoch (line 480) | def _valid_epoch(self, device):
FILE: src/atomica/trainers/deprecated/EAB_trainer.py
class EABTrainer (line 8) | class EABTrainer(Trainer):
method __init__ (line 12) | def __init__(self, model, train_loader, valid_loader, config):
method get_optimizer (line 19) | def get_optimizer(self):
method get_scheduler (line 23) | def get_scheduler(self, optimizer):
method lr_weight (line 32) | def lr_weight(self, step):
method train_step (line 37) | def train_step(self, batch, batch_idx):
method valid_step (line 40) | def valid_step(self, batch, batch_idx):
method share_step (line 45) | def share_step(self, batch, batch_idx, val=False):
FILE: src/atomica/trainers/deprecated/binary_trainer.py
class BinaryPredictorTrainer (line 21) | class BinaryPredictorTrainer(Trainer):
method __init__ (line 25) | def __init__(self, model, train_loader, valid_loader, config):
method get_optimizer (line 32) | def get_optimizer(self):
method get_scheduler (line 36) | def get_scheduler(self, optimizer):
method lr_weight (line 45) | def lr_weight(self, step):
method train_step (line 50) | def train_step(self, batch, batch_idx):
method valid_step (line 54) | def valid_step(self, batch, batch_idx):
method _before_train_epoch_start (line 57) | def _before_train_epoch_start(self):
method share_step (line 64) | def share_step(self, batch, batch_idx, val=False):
method _valid_epoch (line 91) | def _valid_epoch(self, device):
FILE: src/atomica/trainers/deprecated/ddG_trainer.py
class DDGTrainer (line 20) | class DDGTrainer(Trainer):
method __init__ (line 24) | def __init__(self, model, train_loader, valid_loader, config):
method get_optimizer (line 31) | def get_optimizer(self):
method get_scheduler (line 35) | def get_scheduler(self, optimizer):
method lr_weight (line 44) | def lr_weight(self, step):
method train_step (line 49) | def train_step(self, batch, batch_idx):
method valid_step (line 53) | def valid_step(self, batch, batch_idx):
method _before_train_epoch_start (line 56) | def _before_train_epoch_start(self):
method share_step (line 63) | def share_step(self, batch, batch_idx, val=False):
method _valid_epoch (line 77) | def _valid_epoch(self, device):
class GLOFTrainer (line 135) | class GLOFTrainer(Trainer):
method __init__ (line 139) | def __init__(self, model, train_loader, valid_loader, config):
method get_optimizer (line 146) | def get_optimizer(self):
method get_scheduler (line 150) | def get_scheduler(self, optimizer):
method lr_weight (line 159) | def lr_weight(self, step):
method train_step (line 164) | def train_step(self, batch, batch_idx):
method valid_step (line 168) | def valid_step(self, batch, batch_idx):
method _before_train_epoch_start (line 171) | def _before_train_epoch_start(self):
method share_step (line 178) | def share_step(self, batch, batch_idx, val=False):
method _valid_epoch (line 192) | def _valid_epoch(self, device):
FILE: src/atomica/trainers/deprecated/ec_trainer.py
class ECTrainer (line 11) | class ECTrainer(Trainer):
method __init__ (line 15) | def __init__(self, model, train_loader, valid_loader, config):
method get_optimizer (line 24) | def get_optimizer(self):
method get_scheduler (line 28) | def get_scheduler(self, optimizer):
method lr_weight (line 56) | def lr_weight(self, step):
method train_step (line 61) | def train_step(self, batch, batch_idx):
method valid_step (line 64) | def valid_step(self, batch, batch_idx):
method share_step (line 70) | def share_step(self, batch, batch_idx, val=False):
FILE: src/atomica/trainers/deprecated/graph_classification_trainer.py
class GraphClassificationTrainer (line 8) | class GraphClassificationTrainer(Trainer):
method __init__ (line 12) | def __init__(self, model, train_loader, valid_loader, config):
method get_optimizer (line 19) | def get_optimizer(self):
method get_scheduler (line 23) | def get_scheduler(self, optimizer):
method lr_weight (line 32) | def lr_weight(self, step):
method train_step (line 37) | def train_step(self, batch, batch_idx):
method valid_step (line 40) | def valid_step(self, batch, batch_idx):
method _before_train_epoch_start (line 43) | def _before_train_epoch_start(self):
method share_step (line 50) | def share_step(self, batch, batch_idx, val=False):
FILE: src/atomica/trainers/deprecated/graph_pair_classification_trainer.py
class GraphPairClassificationTrainer (line 8) | class GraphPairClassificationTrainer(Trainer):
method __init__ (line 12) | def __init__(self, model, train_loader, valid_loader, config):
method get_optimizer (line 19) | def get_optimizer(self):
method get_scheduler (line 23) | def get_scheduler(self, optimizer):
method lr_weight (line 32) | def lr_weight(self, step):
method train_step (line 37) | def train_step(self, batch, batch_idx):
method valid_step (line 40) | def valid_step(self, batch, batch_idx):
method _before_train_epoch_start (line 43) | def _before_train_epoch_start(self):
method share_step (line 50) | def share_step(self, batch, batch_idx, val=False):
FILE: src/atomica/trainers/masking_trainer.py
class MaskingTrainer (line 12) | class MaskingTrainer(Trainer):
method __init__ (line 13) | def __init__(self, model, train_loader, valid_loader, config, resume_s...
method get_optimizer (line 34) | def get_optimizer(self):
method get_scheduler (line 38) | def get_scheduler(self, optimizer):
method lr_weight (line 45) | def lr_weight(self, step):
method train_step (line 50) | def train_step(self, batch, batch_idx):
method valid_step (line 54) | def valid_step(self, batch, batch_idx):
method _before_train_epoch_start (line 57) | def _before_train_epoch_start(self):
method share_step (line 62) | def share_step(self, batch, batch_idx, val=False):
method _train_epoch (line 94) | def _train_epoch(self, device):
method _get_training_state (line 154) | def _get_training_state(self):
method _valid_epoch (line 163) | def _valid_epoch(self, device):
FILE: src/atomica/trainers/pretrain_trainer.py
class PretrainTrainer (line 12) | class PretrainTrainer(Trainer):
method __init__ (line 14) | def __init__(self, model, train_loader, valid_loader, config, resume_s...
method get_optimizer (line 35) | def get_optimizer(self):
method get_scheduler (line 39) | def get_scheduler(self, optimizer):
method lr_weight (line 46) | def lr_weight(self, step):
method train_step (line 51) | def train_step(self, batch, batch_idx):
method valid_step (line 54) | def valid_step(self, batch, batch_idx):
method _before_train_epoch_start (line 57) | def _before_train_epoch_start(self):
method share_step (line 63) | def share_step(self, batch, batch_idx, val=False):
method _train_epoch (line 104) | def _train_epoch(self, device):
method _get_training_state (line 191) | def _get_training_state(self):
method _valid_epoch (line 200) | def _valid_epoch(self, device):
class PretrainMaskingNoisingTrainer (line 275) | class PretrainMaskingNoisingTrainer(PretrainTrainer):
method __init__ (line 277) | def __init__(self, model, train_loader, valid_loader, config, resume_s...
method share_step (line 280) | def share_step(self, batch, batch_idx, val=False):
method _train_epoch (line 322) | def _train_epoch(self, device):
method _valid_epoch (line 407) | def _valid_epoch(self, device):
class PretrainMaskingNoisingTrainerWithBlockEmbedding (line 490) | class PretrainMaskingNoisingTrainerWithBlockEmbedding(PretrainMaskingNoi...
method __init__ (line 491) | def __init__(self, model, train_loader, valid_loader, config, resume_s...
method share_step (line 494) | def share_step(self, batch, batch_idx, val=False):
FILE: src/atomica/trainers/prot_interface_trainer.py
class ProtInterfaceTrainer (line 11) | class ProtInterfaceTrainer(Trainer):
method __init__ (line 13) | def __init__(self, model, train_loader, valid_loader, config):
method get_optimizer (line 20) | def get_optimizer(self):
method get_scheduler (line 24) | def get_scheduler(self, optimizer):
method lr_weight (line 31) | def lr_weight(self, step):
method train_step (line 36) | def train_step(self, batch, batch_idx):
method valid_step (line 40) | def valid_step(self, batch, batch_idx):
method _before_train_epoch_start (line 43) | def _before_train_epoch_start(self):
method share_step (line 47) | def share_step(self, batch, batch_idx, val=False):
method _valid_epoch (line 64) | def _valid_epoch(self, device):
FILE: src/atomica/utils/logger.py
function init_map (line 12) | def init_map():
function get_prio (line 19) | def get_prio(level):
function print_log (line 26) | def print_log(s, level='INFO', end='\n', no_prefix=False):
FILE: src/atomica/utils/losses.py
class FocalLoss (line 10) | class FocalLoss(nn.Module):
method __init__ (line 38) | def __init__(self, alpha=None, gamma=2.0, reduction='mean'):
method forward (line 50) | def forward(self, inputs, targets):
class MultiLabelFocalLoss (line 94) | class MultiLabelFocalLoss(nn.Module):
method __init__ (line 117) | def __init__(self, alpha=None, gamma=2.0, reduction='mean'):
method forward (line 129) | def forward(self, inputs, targets):
FILE: src/atomica/utils/nn_utils.py
function print_cuda_memory (line 3) | def print_cuda_memory():
function count_parameters (line 10) | def count_parameters(model):
FILE: src/atomica/utils/noise_transforms.py
function modify_conformer_torsion_angles (line 13) | def modify_conformer_torsion_angles(coords, rotateable_edges, mask_rotat...
function rigid_transform_Kabsch_3D (line 43) | def rigid_transform_Kabsch_3D(A, B):
class CropTransform (line 79) | class CropTransform:
method __init__ (line 80) | def __init__(self, max_blocks, fragmentation_method):
method __call__ (line 86) | def __call__(self, data):
class TorsionNoiseTransform (line 136) | class TorsionNoiseTransform:
method __init__ (line 137) | def __init__(self, tor_sigma):
method __call__ (line 140) | def __call__(self, data, chosen_segment):
class GaussianNoiseTransform (line 224) | class GaussianNoiseTransform:
method __init__ (line 225) | def __init__(self, sigma):
method __call__ (line 228) | def __call__(self, data, chosen_segment):
class GlobalTranslationTransform (line 261) | class GlobalTranslationTransform:
method __init__ (line 262) | def __init__(self, tr_sigma):
method __call__ (line 265) | def __call__(self, data, chosen_segment):
function _expansion (line 296) | def _expansion(theta, sigma, L=2000): # the summation term only
function _density (line 302) | def _density(expansion, theta):
function _score (line 307) | def _score(exp, theta, sigma, L=2000):
class GlobalRotationTransform (line 318) | class GlobalRotationTransform:
method __init__ (line 319) | def __init__(self, rot_sigma, max_theta):
method __call__ (line 329) | def __call__(self, data, chosen_segment):
FILE: src/atomica/utils/random_seed.py
function setup_seed (line 9) | def setup_seed(seed):
FILE: src/atomica/utils/torus.py
function p_torus (line 13) | def p_torus(x, sigma, N=10):
function grad (line 20) | def grad(x, sigma, N=10):
function _load_torus_data (line 34) | def _load_torus_data():
function score (line 60) | def score(x, sigma):
function p (line 73) | def p(x, sigma):
function sample (line 85) | def sample(sigma):
function _load_score_norm (line 94) | def _load_score_norm():
function score_norm (line 110) | def score_norm(sigma):
FILE: src/atomica/utils/visualize.py
class MolGraph (line 100) | class MolGraph:
method __init__ (line 114) | def __init__(self):
method read_xyz (line 124) | def read_xyz(self, file_path: str) -> None:
method read_coords (line 139) | def read_coords(self, atoms, coords):
method _generate_adjacency_list (line 147) | def _generate_adjacency_list(self):
method edges (line 169) | def edges(self):
method __len__ (line 180) | def __len__(self):
method __getitem__ (line 183) | def __getitem__(self, position):
function to_plotly_figure (line 227) | def to_plotly_figure(graph: MolGraph) -> go.Figure:
function to_networkx_graph (line 375) | def to_networkx_graph(graph: MolGraph) -> nx.Graph:
FILE: tests/test_import.py
function test_import_atomica (line 3) | def test_import_atomica():
function test_import_models (line 9) | def test_import_models():
function test_import_data (line 15) | def test_import_data():
function test_cli_entry_points (line 21) | def test_cli_entry_points():
FILE: tutorials/3_rna_structure_function/multiclass_metrics.py
class MetricsResult (line 39) | class MetricsResult:
method to_dict (line 69) | def to_dict(self) -> Dict[str, Any]:
function _normalize_rows (line 74) | def _normalize_rows(mat: np.ndarray, eps: float = 1e-12) -> np.ndarray:
function _ensure_label_space (line 83) | def _ensure_label_space(y_true: np.ndarray, y_pred: np.ndarray, labels: ...
function compute_multiclass_metrics (line 91) | def compute_multiclass_metrics(
FILE: tutorials/3_rna_structure_function/multilabel_metrics.py
class MultilabelMetricsResult (line 39) | class MultilabelMetricsResult:
method to_dict (line 72) | def to_dict(self) -> Dict[str, Any]:
function _validate_and_prepare (line 76) | def _validate_and_prepare(
function compute_multilabel_metrics (line 118) | def compute_multilabel_metrics(
FILE: tutorials/3_rna_structure_function/tutorial.py
function load_model (line 88) | def load_model(task_name: str, seed: int):
function run_inference (line 99) | def run_inference(task_name: str, split: str, model, device: str) -> pd....
function _stack_probs (line 148) | def _stack_probs(series: pd.Series) -> np.ndarray:
function metrics_rnago (line 152) | def metrics_rnago(per_seed_test: List[pd.DataFrame]) -> Tuple[pd.DataFra...
function metrics_rna_ligand (line 172) | def metrics_rna_ligand(per_seed_test: List[pd.DataFrame]) -> Tuple[pd.Da...
function _binary_residue_metrics (line 196) | def _binary_residue_metrics(
function run_task (line 240) | def run_task(task_name: str, device: str) -> None:
function main (line 318) | def main():
FILE: tutorials/4_atomica_masif_benchmark/tutorial.py
function load_model (line 43) | def load_model(seed: int) -> Tuple[MultiClassClassifierModel, str]:
function run_inference (line 55) | def run_inference(model, device: str) -> pd.DataFrame:
function average_seed_predictions (line 79) | def average_seed_predictions(per_seed: List[pd.DataFrame]) -> pd.DataFrame:
function main (line 92) | def main():
FILE: tutorials/5_ppi_and_inhibitors/prepare_data.py
function _load_structure_any (line 58) | def _load_structure_any(path: str, model: int = 1):
function resolve_structure_path (line 68) | def resolve_structure_path(cif_dir: Path, pdb_id: str) -> Path | None:
function check_chain_exists (line 76) | def check_chain_exists(path: Path, chain: str):
function get_lig_resi (line 82) | def get_lig_resi(path: Path, chain: str, lig_code: str) -> List[int]:
function infill_chain1 (line 90) | def infill_chain1(row):
function build_inhibitors_index (line 103) | def build_inhibitors_index(cif_dir: Path) -> pd.DataFrame:
function build_peptide_partners (line 141) | def build_peptide_partners(cif_dir: Path):
function build_protein_partner_patches (line 176) | def build_protein_partner_patches(cif_dir: Path, mesh_dir: Path,
function closest_residue_on_chain (line 246) | def closest_residue_on_chain(structure_path, xyz, chain, atom_filter="ca"):
function run (line 260) | def run(cmd: List[str]):
function process_and_embed (line 265) | def process_and_embed(ckpt_dir: Path):
function _chain_ca (line 295) | def _chain_ca(arr, chain):
function _seq_resids (line 300) | def _seq_resids(ca):
function _kabsch_refine (line 310) | def _kabsch_refine(P, Q, cutoff=2.0, cycles=5):
function align_chains (line 334) | def align_chains(pdb1, chain1, pdb2, chain2):
function get_block_coords (line 351) | def get_block_coords(X, block_lengths):
function build_peptide_inhibitor_block_results (line 359) | def build_peptide_inhibitor_block_results(cif_dir: Path):
function main (line 438) | def main():
FILE: tutorials/5_ppi_and_inhibitors/surface_sampler/compute_surface_mesh.py
function read_msms (line 23) | def read_msms(file_root):
function compute_msms (line 86) | def compute_msms(pdb_file, density=3.0, probe_radius=1.5, tmp_dir=None):
function save_mesh_ply (line 157) | def save_mesh_ply(vertices, faces, normals, output_path):
FILE: tutorials/5_ppi_and_inhibitors/surface_sampler/extract_chain.py
class NotDisordered (line 14) | class NotDisordered(Select):
method accept_atom (line 16) | def accept_atom(self, atom):
function find_modified_amino_acids (line 20) | def find_modified_amino_acids(path):
function extract_chain (line 40) | def extract_chain(infilename, outfilename, chain_ids=None):
FILE: tutorials/5_ppi_and_inhibitors/surface_sampler/pdb_to_xyzrn.py
function pdb_to_xyzrn (line 45) | def pdb_to_xyzrn(pdb_filename, xyzrn_filename):
FILE: tutorials/5_ppi_and_inhibitors/surface_sampler/sample_surface_points.py
function compute_triangle_areas (line 8) | def compute_triangle_areas(vertices, faces):
function sample_point_in_triangle (line 35) | def sample_point_in_triangle(v0, v1, v2):
function sample_surface_points (line 62) | def sample_surface_points(vertices, faces, num_points, seed=None):
function load_ply_mesh (line 107) | def load_ply_mesh(ply_path):
function save_points_xyz (line 156) | def save_points_xyz(points, output_path):
FILE: tutorials/5_ppi_and_inhibitors/surface_sampler/surface_sampler.py
function get_mesh (line 19) | def get_mesh(pdb_cif_path, chain_id, output_path=None, density=3.0, prob...
function sample_points (line 80) | def sample_points(mesh_path, num_points, output_path=None, seed=None):
function get_mesh_and_sample (line 118) | def get_mesh_and_sample(pdb_cif_path, chain_id, num_points,
FILE: tutorials/5_ppi_and_inhibitors/tutorial_protein_peptide_inhibitors.py
function load_metadata (line 56) | def load_metadata():
function load_embeddings (line 65) | def load_embeddings(df_2p2idb):
function precision_at_k (line 86) | def precision_at_k(E, G, k=K, geom_thresh=GEOM_THRESH):
function enrichment_at_k (line 96) | def enrichment_at_k(E, G, k=K, geom_thresh=GEOM_THRESH):
function load_block_results (line 105) | def load_block_results():
function report_stats (line 122) | def report_stats(br, families):
function plot_stripplot (line 162) | def plot_stripplot(br, value_col, ylabel, out_name, yticks=None):
function pick_entry_by_name (line 191) | def pick_entry_by_name(br, family, lig_code=None, inhibitor_pdb=None):
function plot_swarm_by_name (line 206) | def plot_swarm_by_name(br, family, lig_code, inhibitor_pdb):
function main (line 261) | def main():
FILE: tutorials/5_ppi_and_inhibitors/tutorial_protein_protein_inhibitors.py
function load_metadata (line 57) | def load_metadata():
function load_inhibitor_embeddings (line 66) | def load_inhibitor_embeddings(df_2p2idb):
function load_ppi_patches (line 85) | def load_ppi_patches(df_2p2idb):
function precision_at_k (line 100) | def precision_at_k(E, G, k=K, geom_thresh=GEOM_THRESH):
function enrichment_at_k (line 110) | def enrichment_at_k(E, G, k=K, geom_thresh=GEOM_THRESH):
function run_retrieval (line 119) | def run_retrieval(inh_emb, ppi_emb, dist_df):
function report_stats (line 165) | def report_stats(inh_emb):
function plot_stripplot (line 189) | def plot_stripplot(df, value_col, ylabel, out_name, yticks=None):
function pick_inhibitor_by_name (line 218) | def pick_inhibitor_by_name(inh_emb, family, pdb_code):
function plot_swarm_by_name (line 230) | def plot_swarm_by_name(inh_emb, ppi_points, family, pdb_code, seed=0):
function main (line 287) | def main():
Condensed preview — 128 files, each showing path, character count, and a content snippet. Download the .json file or copy for the full structured content (9,091K chars).
[
{
"path": ".gitignore",
"chars": 622,
"preview": "__pycache__\n\n*.txt\n\n*.pt\n\n*.png\n\n*.pkl\n\n*.svg\n\n*.log\n\n*.pdb\n\n*.npy\n\n*.ckpt\n\n*.sh\n\n*.fasta\n\n*.gml\n\n*.csv\n\n*.tsv\n\n*.gexf\n\n"
},
{
"path": "LICENSE",
"chars": 1114,
"preview": "MIT License\n\nCopyright (c) 2024 Artificial Intelligence for Medicine and Science @ Harvard\n\nPermission is hereby granted"
},
{
"path": "README.md",
"chars": 5397,
"preview": "\n# Learning Universal Representations of Intermolecular Interactions\n\n**Authors*"
},
{
"path": "data/example/example_data/2uxq.cif",
"chars": 1667073,
"preview": "data_2UXQ\n# \n_entry.id 2UXQ \n# \n_audit_conform.dict_name mmcif_pdbx.dic \n_audit_conform.dict_version 5.382 \n_"
},
{
"path": "data/example/example_data/3i5x.cif",
"chars": 546207,
"preview": "data_3I5X\n# \n_entry.id 3I5X \n# \n_audit_conform.dict_name mmcif_pdbx.dic \n_audit_conform.dict_version 5.387 \n_"
},
{
"path": "data/example/example_data/4yaz.cif",
"chars": 832594,
"preview": "data_4YAZ\n# \n_entry.id 4YAZ \n# \n_audit_conform.dict_name mmcif_pdbx.dic \n_audit_conform.dict_version 5.379 \n_"
},
{
"path": "data/example/example_data/5kl2.cif",
"chars": 451325,
"preview": "data_5KL2\n# \n_entry.id 5KL2 \n# \n_audit_conform.dict_name mmcif_pdbx.dic \n_audit_conform.dict_version 5.379 \n_"
},
{
"path": "data/example/example_data/6d1u.cif",
"chars": 2724591,
"preview": "data_6D1U\n# \n_entry.id 6D1U \n# \n_audit_conform.dict_name mmcif_pdbx.dic \n_audit_conform.dict_version 5.398 \n_"
},
{
"path": "data/example/example_data/6hrg.cif",
"chars": 260445,
"preview": "data_6HRG\n# \n_entry.id 6HRG \n# \n_audit_conform.dict_name mmcif_pdbx.dic \n_audit_conform.dict_version 5.392 \n_"
},
{
"path": "data/example/example_data/6llw.cif",
"chars": 1377230,
"preview": "data_6LLW\n# \n_entry.id 6LLW \n# \n_audit_conform.dict_name mmcif_pdbx.dic \n_audit_conform.dict_version 5.380 \n_"
},
{
"path": "environment.yml",
"chars": 1397,
"preview": "name: atomica-env\nchannels:\n - pytorch\n - nvidia\n - conda-forge\n - defaults\n\ndependencies:\n # Python version\n - py"
},
{
"path": "pyproject.toml",
"chars": 2015,
"preview": "[build-system]\nrequires = [\"setuptools>=61.0\", \"wheel\"]\nbuild-backend = \"setuptools.build_meta\"\n\n[project]\nname = \"atomi"
},
{
"path": "src/atomica/__init__.py",
"chars": 259,
"preview": "\"\"\"\nRepresenting moelcular interactions with ATOMICA.\n\"\"\"\n\n__version__ = \"0.1.0\"\n__author__ = \"ada-f\"\n\n# Import main mod"
},
{
"path": "src/atomica/data/README.md",
"chars": 5271,
"preview": "# Processing data for ATOMICA\nTo process your own structures to embed with ATOMICA please use the `data/process_pdbs.py`"
},
{
"path": "src/atomica/data/__init__.py",
"chars": 852,
"preview": "\"\"\"\nData handling and processing modules for ATOMICA.\n\nThis module contains utilities for loading, processing, and manag"
},
{
"path": "src/atomica/data/converter/__init__.py",
"chars": 236,
"preview": "\"\"\"\nData conversion utilities for ATOMICA.\n\nThis module contains tools for converting between different molecular\ndata f"
},
{
"path": "src/atomica/data/converter/atom_blocks_to_frag_blocks.py",
"chars": 973,
"preview": "# Source https://github.com/THUNLP-MT/GET\n\nfrom typing import Tuple, List, Optional\n\nfrom ..dataset import Block, VOCAB\n"
},
{
"path": "src/atomica/data/converter/ligand_utils.py",
"chars": 2228,
"preview": "import pandas as pd\nfrom pathlib import Path\nimport os\n\nDATA_DIR = Path(__file__).parent\n\n# Global variables to store lo"
},
{
"path": "src/atomica/data/converter/mol2_to_blocks.py",
"chars": 4616,
"preview": "# Source https://github.com/THUNLP-MT/GET\n\nimport re\nfrom typing import List, Optional\n\nfrom ..dataset import Block, Ato"
},
{
"path": "src/atomica/data/converter/pdb_lig_to_blocks.py",
"chars": 2124,
"preview": "from Bio.PDB import PDBParser\nfrom Bio.PDB.MMCIFParser import MMCIFParser\nfrom ..dataset import Block, Atom, VOCAB\nfrom "
},
{
"path": "src/atomica/data/converter/pdb_to_list_blocks.py",
"chars": 8464,
"preview": "# Source https://github.com/THUNLP-MT/GET\n\nfrom typing import List, Optional, Dict, Tuple\nimport numpy as np\nfrom Bio.PD"
},
{
"path": "src/atomica/data/converter/sm_pdb_to_blocks.py",
"chars": 2029,
"preview": "# Source https://github.com/THUNLP-MT/GET\n\nfrom rdkit import Chem\nimport os\nfrom ..dataset import Block, Atom, VOCAB\nfro"
},
{
"path": "src/atomica/data/dataset.py",
"chars": 47855,
"preview": "# Source https://github.com/THUNLP-MT/GET\n\nimport os\nimport pickle\nimport argparse\nfrom tqdm.contrib.concurrent import p"
},
{
"path": "src/atomica/data/dataset_pretrain.py",
"chars": 25793,
"preview": "import pickle\nimport torch\nimport numpy as np\nimport copy\nfrom collections import defaultdict\nfrom ..utils.noise_transfo"
},
{
"path": "src/atomica/data/distributed_sampler.py",
"chars": 6677,
"preview": "'''\nTaken directly from torch.utils.data.distributed.py Class adapted to support resuming from a given index\n'''\n\nimport"
},
{
"path": "src/atomica/data/get_torsion_mask.py",
"chars": 2498,
"preview": "# Adapted from https://github.com/gcorso/DiffDock/blob/main/utils/torsion.py\n\nimport argparse\nimport pickle\nfrom tqdm im"
},
{
"path": "src/atomica/data/mmap_dataset.py",
"chars": 3392,
"preview": "# Source https://github.com/THUNLP-MT/GET\n\nimport os\nimport io\nimport gzip\nimport json\nimport mmap\nfrom tqdm import tqdm"
},
{
"path": "src/atomica/data/pdb_utils.py",
"chars": 23534,
"preview": "# Source https://github.com/THUNLP-MT/GET\n\nfrom copy import copy, deepcopy\nimport math\nimport os\nfrom typing import Dict"
},
{
"path": "src/atomica/data/process_PeSTo_results.py",
"chars": 5682,
"preview": "import biotite.structure.io.pdb as pdb\nfrom collections import defaultdict\nimport pandas as pd\nimport biotite.structure "
},
{
"path": "src/atomica/data/process_QBioLiP_parallel.py",
"chars": 15446,
"preview": "import os\nimport pickle\nimport argparse\nfrom tqdm import tqdm\nimport numpy as np\nimport pandas as pd\nimport itertools\nim"
},
{
"path": "src/atomica/data/process_csd.py",
"chars": 8750,
"preview": "from ccdc import search\nfrom ccdc.molecule import Molecule\nfrom ccdc.io import CrystalReader\nfrom ccdc.utilities import "
},
{
"path": "src/atomica/data/process_pdbs.py",
"chars": 8020,
"preview": "import argparse\nimport pandas as pd\nimport pickle\nimport json\nfrom tqdm import tqdm\nimport os\nimport sys\nsys.path.append"
},
{
"path": "src/atomica/data/tokenize_CSD.py",
"chars": 3182,
"preview": "from tqdm import tqdm\nimport pickle\nimport argparse\nfrom joblib import Parallel, delayed, cpu_count\n\nfrom .dataset impor"
},
{
"path": "src/atomica/data/tokenizer/__init__.py",
"chars": 170,
"preview": "\"\"\"\nTokenization utilities for ATOMICA.\n\nThis module contains tools for tokenizing molecular structures\nand converting t"
},
{
"path": "src/atomica/data/tokenizer/chem_utils.py",
"chars": 2644,
"preview": "# Source https://github.com/THUNLP-MT/GET\n\nfrom rdkit import Chem\n\nMAX_VALENCE = {'B': 3, 'Br':1, 'C':4, 'Cl':1, 'F':1, "
},
{
"path": "src/atomica/data/tokenizer/mol_atom_match.py",
"chars": 4512,
"preview": "# Source https://github.com/THUNLP-MT/GET\n\nimport re\nfrom itertools import combinations\nfrom math import sqrt\nfrom typin"
},
{
"path": "src/atomica/data/tokenizer/mol_bpe.py",
"chars": 10843,
"preview": "# Source https://github.com/THUNLP-MT/GET\n\nimport json\nfrom copy import copy\nimport argparse\nimport multiprocessing as m"
},
{
"path": "src/atomica/data/tokenizer/molecule.py",
"chars": 9921,
"preview": "# Source https://github.com/THUNLP-MT/GET\n\nfrom copy import copy, deepcopy\nfrom typing import Union\n\nimport networkx as "
},
{
"path": "src/atomica/data/tokenizer/singleton.py",
"chars": 245,
"preview": "# Source https://github.com/THUNLP-MT/GET\n\ndef singleton(cls):\n _instance = {}\n\n def inner(*args, **kwargs):\n "
},
{
"path": "src/atomica/data/tokenizer/tokenize_3d.py",
"chars": 5784,
"preview": "# Source https://github.com/THUNLP-MT/GET\n\nimport os\nimport sys\nfrom copy import deepcopy\nfrom typing import Tuple, List"
},
{
"path": "src/atomica/data/torsion.py",
"chars": 12003,
"preview": "import networkx as nx\nimport numpy as np\nimport copy\nfrom scipy.spatial.transform import Rotation as R\nimport torch\nfrom"
},
{
"path": "src/atomica/get_embeddings.py",
"chars": 9147,
"preview": "from tqdm import tqdm\nimport pickle\nfrom .data.dataset import PDBDataset, ProtInterfaceDataset\nfrom .models.prediction_m"
},
{
"path": "src/atomica/interaction_profiler/__init__.py",
"chars": 181,
"preview": "\"\"\"\nInteraction profiling utilities for ATOMICA.\n\nThis module contains tools for analyzing protein-protein and\nprotein-l"
},
{
"path": "src/atomica/interaction_profiler/detection.py",
"chars": 41460,
"preview": "from openbabel import pybel\nimport openbabel\nfrom collections import namedtuple\nfrom enum import Enum\nfrom typing import"
},
{
"path": "src/atomica/interaction_profiler/interact_score.py",
"chars": 2940,
"preview": "from copy import deepcopy\nimport numpy as np\nimport json\nimport torch\nimport os\nimport sys\nfrom tqdm import tqdm\n\nfrom ."
},
{
"path": "src/atomica/interaction_profiler/preparation.py",
"chars": 4606,
"preview": "from openbabel import openbabel\nfrom openbabel import pybel\nimport os\nimport numpy as np\nfrom openeye import oechem\nimpo"
},
{
"path": "src/atomica/models/__init__.py",
"chars": 10804,
"preview": "from .pretrain_model import DenoisePretrainModel, DenoisePretrainModelWithBlockEmbedding\nfrom .affinity_predictor import"
},
{
"path": "src/atomica/models/affinity_predictor.py",
"chars": 14481,
"preview": "import torch.nn as nn\nimport torch.nn.functional as F\nfrom torch_scatter import scatter_sum, scatter_mean\nimport torch\n\n"
},
{
"path": "src/atomica/models/atomica/__init__.py",
"chars": 159,
"preview": "\"\"\"\nATOMICA model implementation.\n\nThis module contains the core ATOMICA neural network architecture\nand related utiliti"
},
{
"path": "src/atomica/models/atomica/atomica.py",
"chars": 13270,
"preview": "import torch\nfrom e3nn import o3\nfrom torch import nn\nfrom torch.nn import functional as F\nfrom .utils import TensorProd"
},
{
"path": "src/atomica/models/atomica/encoder.py",
"chars": 3165,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nimport torch.nn as nn\nimport torch.nn.functional as F\nfrom torch_scatter import"
},
{
"path": "src/atomica/models/atomica/utils.py",
"chars": 10623,
"preview": "import torch\nfrom torch import nn\nfrom e3nn import o3\nfrom torch_scatter import scatter\nimport torch.nn.functional as F\n"
},
{
"path": "src/atomica/models/classifier_model.py",
"chars": 25978,
"preview": "import torch\nimport torch.nn as nn\nimport torch.nn.functional as F\nfrom .prediction_model import PredictionModel, Predic"
},
{
"path": "src/atomica/models/deprecated/DimeNet/dimenet.py",
"chars": 23031,
"preview": "import os\nimport os.path as osp\nfrom math import pi as PI\nfrom math import sqrt\nfrom typing import Callable, Dict, Optio"
},
{
"path": "src/atomica/models/deprecated/DimeNet/encoder.py",
"chars": 1801,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nimport torch\nimport torch.nn as nn\nimport torch.nn.functional as F\nfrom torch_s"
},
{
"path": "src/atomica/models/deprecated/EGNN/egnn.py",
"chars": 6704,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\n'''\nFrom https://github.com/vgsatorras/egnn/blob/main/models/egnn_clean/egnn_cl"
},
{
"path": "src/atomica/models/deprecated/EGNN/encoder.py",
"chars": 986,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nimport torch.nn as nn\nimport torch.nn.functional as F\nfrom torch_scatter import"
},
{
"path": "src/atomica/models/deprecated/GET/encoder.py",
"chars": 1326,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nimport math\n\nimport torch\nimport torch.nn as nn\nimport torch.nn.functional as F"
},
{
"path": "src/atomica/models/deprecated/GET/model.py",
"chars": 3495,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nimport math\n\nimport torch\nimport torch.nn as nn\nimport torch.nn.functional as F"
},
{
"path": "src/atomica/models/deprecated/GET/modules/get.py",
"chars": 21344,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nimport math\n\nimport torch\nimport torch.nn as nn\nimport torch.nn.functional as F"
},
{
"path": "src/atomica/models/deprecated/GET/modules/radial_basis.py",
"chars": 6602,
"preview": "\"\"\"\nCopyright (c) Facebook, Inc. and its affiliates.\n\nThis source code is licensed under the MIT license found in the\nLI"
},
{
"path": "src/atomica/models/deprecated/GET/modules/tools.py",
"chars": 9287,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nimport torch\nimport torch.nn as nn\nimport torch.nn.functional as F\nfrom torch_s"
},
{
"path": "src/atomica/models/deprecated/GET/pool_encoder.py",
"chars": 1250,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nimport math\n\nimport torch\nimport torch.nn as nn\nimport torch.nn.functional as F"
},
{
"path": "src/atomica/models/deprecated/SchNet/encoder.py",
"chars": 1164,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nimport torch.nn as nn\nimport torch.nn.functional as F\nfrom torch_scatter import"
},
{
"path": "src/atomica/models/deprecated/SchNet/schnet.py",
"chars": 11820,
"preview": "'''\nCopied from PyG library:\n https://pytorch-geometric.readthedocs.io/en/latest/_modules/torch_geometric/nn/models/s"
},
{
"path": "src/atomica/models/deprecated/TorchMD/encoder.py",
"chars": 1617,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nimport torch\nimport torch.nn as nn\nimport torch.nn.functional as F\nfrom torch_s"
},
{
"path": "src/atomica/models/deprecated/TorchMD/torchmd_et.py",
"chars": 12671,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\n\nfrom typing import Optional, Tuple\nimport torch\nfrom torch import Tensor, nn\nf"
},
{
"path": "src/atomica/models/deprecated/TorchMD/utils.py",
"chars": 12096,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nimport math\nfrom typing import Optional\nimport torch\nfrom torch import nn\nimpor"
},
{
"path": "src/atomica/models/deprecated/__init__.py",
"chars": 171,
"preview": "\"\"\"\nDeprecated model implementations.\n\nThis module contains older model architectures that are no longer\nactively mainta"
},
{
"path": "src/atomica/models/deprecated/_binary_predictors.py",
"chars": 48524,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nimport torch.nn as nn\nimport torch.nn.functional as F\nfrom torch_scatter import"
},
{
"path": "src/atomica/models/deprecated/_ddG_predictor.py",
"chars": 10084,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nimport torch.nn as nn\nimport torch.nn.functional as F\nfrom torch_scatter import"
},
{
"path": "src/atomica/models/deprecated/get.py",
"chars": 28815,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nimport math\nimport numpy as np\n\nimport torch\nimport torch.nn as nn\nimport torch"
},
{
"path": "src/atomica/models/deprecated/graph_classifier.py",
"chars": 1439,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nimport torch.nn as nn\nimport torch.nn.functional as F\n\nfrom .prediction_model i"
},
{
"path": "src/atomica/models/deprecated/graph_multi_binary_classifier.py",
"chars": 1026,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nimport torch\nimport torch.nn as nn\nimport torch.nn.functional as F\n\nfrom .predi"
},
{
"path": "src/atomica/models/deprecated/graph_pair_classifier.py",
"chars": 1795,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nimport torch\nimport torch.nn as nn\nimport torch.nn.functional as F\n\nfrom .predi"
},
{
"path": "src/atomica/models/masking_model.py",
"chars": 8482,
"preview": "import torch.nn.functional as F\nimport torch\nfrom torch_scatter import scatter_mean\nimport json\n\nfrom .pretrain_model im"
},
{
"path": "src/atomica/models/prediction_model.py",
"chars": 10071,
"preview": "from collections import namedtuple\nimport torch\nfrom torch_scatter import scatter_mean\n\nfrom ..data.pdb_utils import VOC"
},
{
"path": "src/atomica/models/pretrain_model.py",
"chars": 33196,
"preview": "# Source https://github.com/THUNLP-MT/GET\n\nfrom collections import namedtuple\nfrom copy import deepcopy\nimport json\n\nimp"
},
{
"path": "src/atomica/models/prot_interface_model.py",
"chars": 8303,
"preview": "import torch.nn as nn\nimport torch.nn.functional as F\nfrom .prediction_model import PredictionModel, PredictionReturnVal"
},
{
"path": "src/atomica/models/tools.py",
"chars": 23613,
"preview": "# Source https://github.com/THUNLP-MT/GET\n\nimport torch\nimport torch.nn as nn\nimport torch.nn.functional as F\nfrom torch"
},
{
"path": "src/atomica/train.py",
"chars": 38948,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nimport os\nimport argparse\nimport torch\nfrom torch.utils.data import DataLoader\n"
},
{
"path": "src/atomica/trainers/__init__.py",
"chars": 407,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nfrom .abs_trainer import TrainConfig, Trainer\nfrom .pretrain_trainer import Pre"
},
{
"path": "src/atomica/trainers/abs_trainer.py",
"chars": 16081,
"preview": "# Source https://github.com/THUNLP-MT/GET\n\nimport os\nimport re\nimport json\nfrom tqdm import tqdm\nimport numpy as np\nimpo"
},
{
"path": "src/atomica/trainers/affinity_trainer.py",
"chars": 29496,
"preview": "from math import exp, log\nimport torch\nimport torch.nn.functional as F\nfrom tqdm import tqdm\nimport numpy as np\nimport w"
},
{
"path": "src/atomica/trainers/deprecated/EAB_trainer.py",
"chars": 2128,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nfrom math import exp, pi, cos, log\nimport torch\nfrom .abs_trainer import Traine"
},
{
"path": "src/atomica/trainers/deprecated/__init__.py",
"chars": 172,
"preview": "\"\"\"\nDeprecated trainer implementations.\n\nThis module contains older training utilities that are no longer\nactively maint"
},
{
"path": "src/atomica/trainers/deprecated/binary_trainer.py",
"chars": 5801,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nfrom math import exp, pi, cos, log\nimport torch\nimport torch.nn.functional as F"
},
{
"path": "src/atomica/trainers/deprecated/ddG_trainer.py",
"chars": 9900,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nfrom math import exp, pi, cos, log\nimport torch\nimport torch.nn.functional as F"
},
{
"path": "src/atomica/trainers/deprecated/ec_trainer.py",
"chars": 3045,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nfrom math import exp, pi, cos, log\nimport torch\nfrom .abs_trainer import Traine"
},
{
"path": "src/atomica/trainers/deprecated/graph_classification_trainer.py",
"chars": 2332,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nfrom math import exp, pi, cos, log\nimport torch\nfrom .abs_trainer import Traine"
},
{
"path": "src/atomica/trainers/deprecated/graph_pair_classification_trainer.py",
"chars": 2336,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nfrom math import exp, pi, cos, log\nimport torch\nfrom .abs_trainer import Traine"
},
{
"path": "src/atomica/trainers/masking_trainer.py",
"chars": 11764,
"preview": "import torch\nfrom .abs_trainer import Trainer\nfrom ..utils.logger import print_log\nimport os\nfrom tqdm import tqdm\nimpor"
},
{
"path": "src/atomica/trainers/pretrain_trainer.py",
"chars": 32218,
"preview": "import torch\nfrom .abs_trainer import Trainer\nfrom ..utils.logger import print_log\nimport os\nfrom tqdm import tqdm\nimpor"
},
{
"path": "src/atomica/trainers/prot_interface_trainer.py",
"chars": 5388,
"preview": "from math import log\nimport torch\nfrom .abs_trainer import Trainer\nfrom ..utils.logger import print_log\nfrom tqdm import"
},
{
"path": "src/atomica/utils/__init__.py",
"chars": 42,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\n\n"
},
{
"path": "src/atomica/utils/logger.py",
"chars": 818,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nimport os\nimport sys\nimport datetime\n\n\nLEVELS = ['TRACE', 'DEBUG', 'INFO', 'WAR"
},
{
"path": "src/atomica/utils/losses.py",
"chars": 6012,
"preview": "\"\"\"\nCustom loss functions for ATOMICA.\n\"\"\"\n\nimport torch\nimport torch.nn as nn\nimport torch.nn.functional as F\n\n\nclass F"
},
{
"path": "src/atomica/utils/nn_utils.py",
"chars": 443,
"preview": "import torch\n\ndef print_cuda_memory():\n print()\n print(\"torch.cuda.memory_allocated: %fGB\"%(torch.cuda.memory_allo"
},
{
"path": "src/atomica/utils/noise_transforms.py",
"chars": 16167,
"preview": "import torch\nimport numpy as np\nimport copy\nfrom scipy.spatial import distance\nfrom scipy.spatial.transform import Rotat"
},
{
"path": "src/atomica/utils/random_seed.py",
"chars": 449,
"preview": "#!/usr/bin/python\n# -*- coding:utf-8 -*-\nimport torch\nimport numpy as np\nimport random\nimport os\n\n\ndef setup_seed(seed):"
},
{
"path": "src/atomica/utils/torus.py",
"chars": 3659,
"preview": "import numpy as np\nimport tqdm\nimport os\nfrom pathlib import Path\n\n\"\"\"\n Source: https://github.com/gcorso/DiffDock/bl"
},
{
"path": "src/atomica/utils/visualize.py",
"chars": 10200,
"preview": "import re\nfrom itertools import combinations\nfrom math import sqrt\nimport plotly.graph_objs as go\nimport networkx as nx\n"
},
{
"path": "tests/README.md",
"chars": 560,
"preview": "# ATOMICA Tests\n\nThis directory contains tests for the ATOMICA package.\n\n## Running Tests\n\nTo run all tests:\n```bash\npyt"
},
{
"path": "tests/__init__.py",
"chars": 33,
"preview": "\"\"\"Tests for ATOMICA package.\"\"\"\n"
},
{
"path": "tests/test_import.py",
"chars": 702,
"preview": "\"\"\"Basic import tests for ATOMICA.\"\"\"\n\ndef test_import_atomica():\n \"\"\"Test that the atomica package can be imported.\""
},
{
"path": "tutorials/1_get_embeddings/README.md",
"chars": 1936,
"preview": "# Get embeddings from ATOMICA model\n\nRequired: A H100 or A100 GPU\n\n## Activate your environment\nIf you are using a mamba"
},
{
"path": "tutorials/2_atomica_ligand/ATOMICA_ligand_thresholds.json",
"chars": 520,
"preview": "{\n \"ADP\": 0.6035881407333333,\n \"ATP\": 0.20343332546666668,\n \"CA\": 0.5304226666666666,\n \"CIT\": 0.05,\n \"CLA"
},
{
"path": "tutorials/2_atomica_ligand/README.md",
"chars": 3025,
"preview": "# Tutorial 2: Inference with ATOMICA-Ligand\n\nThis tutorial uses the fine-tuned **ATOMICA-Ligand** models to annotate\nsma"
},
{
"path": "tutorials/2_atomica_ligand/example_run_atomica_ligand.ipynb",
"chars": 37497,
"preview": "{\n \"cells\": [\n {\n \"cell_type\": \"markdown\",\n \"metadata\": {},\n \"source\": [\n \"# ATOMICA-Ligand for annotation of "
},
{
"path": "tutorials/3_rna_structure_function/README.md",
"chars": 9490,
"preview": "# Tutorial 3: RNA Structure-Function Prediction\n\nThis tutorial reproduces the ATOMICA paper results on four RNA\nstructur"
},
{
"path": "tutorials/3_rna_structure_function/multiclass_metrics.py",
"chars": 10996,
"preview": "#!/usr/bin/env python3\n\"\"\"\nmulticlass_metrics.py\n\nCompute multiclass metrics: F1 (macro/micro/weighted + per-class),\nROC"
},
{
"path": "tutorials/3_rna_structure_function/multilabel_metrics.py",
"chars": 10312,
"preview": "#!/usr/bin/env python3\n\"\"\"\nmultilabel_metrics.py\n\nCompute multilabel classification metrics: \n- F1 (macro/micro/weighted"
},
{
"path": "tutorials/3_rna_structure_function/tutorial.py",
"chars": 13037,
"preview": "\"\"\"\nTutorial: RNA Structure-Function prediction with ATOMICA\n\nReproduces the ATOMICA paper results on the four rnaglib b"
},
{
"path": "tutorials/4_atomica_masif_benchmark/README.md",
"chars": 3940,
"preview": "# Tutorial 4 — MASIF-Ligand benchmark with ATOMICA\n\nThis tutorial reproduces the ATOMICA result on the **MASIF-Ligand** "
},
{
"path": "tutorials/4_atomica_masif_benchmark/tutorial.py",
"chars": 4789,
"preview": "\"\"\"\nTutorial: MASIF-Ligand benchmark with ATOMICA\n\nLoads the five fine-tuned ATOMICA checkpoints (seed 0-4) from\n``check"
},
{
"path": "tutorials/5_ppi_and_inhibitors/README.md",
"chars": 8006,
"preview": "# Tutorial 5: PPI and orthosteric inhibitors\n\nThis tutorial compares ATOMICA embeddings of orthosteric PPI inhibitors\nwi"
},
{
"path": "tutorials/5_ppi_and_inhibitors/paper.md",
"chars": 16922,
"preview": "% 549 words\n\n\\xhdr{Cross-modality interface comparison for orthosteric PPI inhibitors}\n\nOrthosteric inhibitors of PPIs i"
},
{
"path": "tutorials/5_ppi_and_inhibitors/prepare_data.py",
"chars": 18089,
"preview": "\"\"\"\nprepare_data.py — regenerate every parquet/csv in data/ from raw 2P2IDB\nstructures and the pretrained ATOMICA checkp"
},
{
"path": "tutorials/5_ppi_and_inhibitors/surface_sampler/__init__.py",
"chars": 138,
"preview": "from .surface_sampler import get_mesh, sample_points, get_mesh_and_sample\n\n__all__ = [\"get_mesh\", \"sample_points\", \"get_"
},
{
"path": "tutorials/5_ppi_and_inhibitors/surface_sampler/compute_surface_mesh.py",
"chars": 6160,
"preview": "\"\"\"\ncompute_surface_mesh.py: Compute molecular surface mesh using MSMS\nAdapted from MaSIF implementation by Pablo Gainza"
},
{
"path": "tutorials/5_ppi_and_inhibitors/surface_sampler/extract_chain.py",
"chars": 3904,
"preview": "\"\"\"\nextract_chain.py: Extract selected chains from a PDB/CIF file and save to output file.\nAdapted from MaSIF implementa"
},
{
"path": "tutorials/5_ppi_and_inhibitors/surface_sampler/pdb_to_xyzrn.py",
"chars": 3063,
"preview": "\"\"\"\npdb_to_xyzrn.py: Convert PDB file to XYZRN format for MSMS input\nAdapted from MaSIF implementation by Pablo Gainza -"
},
{
"path": "tutorials/5_ppi_and_inhibitors/surface_sampler/sample_surface_points.py",
"chars": 4829,
"preview": "\"\"\"\nsample_surface_points.py: Sample points uniformly from a triangular mesh surface\nUses area-weighted sampling to ensu"
},
{
"path": "tutorials/5_ppi_and_inhibitors/surface_sampler/surface_sampler.py",
"chars": 6295,
"preview": "\"\"\"\nsurface_sampler.py: Main API for protein surface mesh generation and point sampling\nProvides two main functions as s"
},
{
"path": "tutorials/5_ppi_and_inhibitors/tutorial_protein_peptide_inhibitors.py",
"chars": 11446,
"preview": "\"\"\"\nTutorial: Cross-modality interface comparison for protein-peptide PPI inhibitors\n\nCompares ATOMICA embeddings of ort"
},
{
"path": "tutorials/5_ppi_and_inhibitors/tutorial_protein_protein_inhibitors.py",
"chars": 12582,
"preview": "\"\"\"\nTutorial: Cross-modality interface comparison for protein-protein PPI inhibitors\n\nCompares ATOMICA embeddings of ort"
},
{
"path": "tutorials/6_interact_score/README.md",
"chars": 2982,
"preview": "# InteractScore: per-residue importance for a protein–ligand interface\n\nThis tutorial shows how to compute an **Interact"
},
{
"path": "tutorials/6_interact_score/example_run_interact_score.ipynb",
"chars": 17191,
"preview": "{\n \"cells\": [\n {\n \"cell_type\": \"markdown\",\n \"id\": \"cell-0\",\n \"metadata\": {},\n \"source\": [\n \"# InteractScore:"
}
]
About this extraction
This page contains the full source code of the mims-harvard/ATOMICA GitHub repository, extracted and formatted as plain text for AI agents and large language models (LLMs). The extraction includes 128 files (8.5 MB), approximately 2.2M tokens, and a symbol index with 1085 extracted functions, classes, methods, constants, and types. Use this with OpenClaw, Claude, ChatGPT, Cursor, Windsurf, or any other AI tool that accepts text input. You can copy the full output to your clipboard or download it as a .txt file.
Extracted by GitExtract — free GitHub repo to text converter for AI. Built by Nikandr Surkov.