diff --git a/.gitignore b/.gitignore index 5aa4c20..4946436 100644 --- a/.gitignore +++ b/.gitignore @@ -14,6 +14,7 @@ slurm-* wandb* nogit*/ unidock_2024* +weights/ # Byte-compiled / optimized / DLL files __pycache__/ diff --git a/README.md b/README.md index eb73b26..5a7751c 100644 --- a/README.md +++ b/README.md @@ -1,19 +1,18 @@ +[![arXiv](https://img.shields.io/badge/arXiv-1234.56789-b31b1b.svg)](https://arxiv.org/abs/2410.04542) [![Python versions](https://img.shields.io/badge/Python-3.10%2B-blue)](https://www.python.org/downloads/) [![license: MIT](https://img.shields.io/badge/License-MIT-purple.svg)](LICENSE) -# RxnFlow: Generative Flows on Synthetic Pathways for Drug Design +# RxnFlow: Generative Flows on Synthetic Pathway for Drug Design -Official implementation of ***Generative Flows on Synthetic Pathways for Drug Design*** by Seonghwan Seo, Minsu Kim, Tony Shen, Martin Ester, Jinkyu Park, Sungsoo Ahn, and Woo Youn Kim. - -[paper] +Official implementation of ***Generative Flows on Synthetic Pathway for Drug Design*** by Seonghwan Seo, Minsu Kim, Tony Shen, Martin Ester, Jinkyu Park, Sungsoo Ahn, and Woo Youn Kim. [[arXiv](https://arxiv.org/abs/2410.04542)] RxnFlow are a synthesis-oriented generative framework that aims to discover diverse drug candidates through GFlowNet objective and a large action space. -- RxnFlow can operate on large synthetic action spaces comprising 1.2M building blocks and 71 reaction templates without memory overhead. +- RxnFlow can operate on large synthetic action spaces comprising 1.2M building blocks and 71 reaction templates without compute overhead - RxnFlow can explore broader chemical space within less reaction steps, resulting in higher diversity, higher potency, and lower synthetic complexity of generated molecules. - RxnFlow can generate molecules with expanded or modified building block libaries without retraining. -The implementation of this project builds upon the [recursionpharma/gflownet](https://github.com/recursionpharma/gflownet) with MIT license. +The implementation of this project builds upon the [recursionpharma/gflownet](https://github.com/recursionpharma/gflownet) with MIT license. This repository was developed for research, and the code for real-world drug discovery will be released later. ## Setup @@ -21,13 +20,17 @@ The implementation of this project builds upon the [recursionpharma/gflownet](ht ```bash # python: 3.10 -conda install openbabel +conda install openbabel # For PharmacoNet pip install -e . --find-links https://data.pyg.org/whl/torch-2.3.1+cu121.html + +# For UniDock +conda install openbabel unidock +pip install -e '.[unidock]' --find-links https://data.pyg.org/whl/torch-2.3.1+cu121.html ``` ### Data -To construct the synthetic action space, RxnFlow requires the reaction teamplate set and the building block library. +To construct the synthetic action space, RxnFlow requires the reaction template set and the building block library. The reaction template used in this paper contains 13 uni-molecular reactions and 58 bi-molecular reactions, which is constructed by [Cretu et al](https://github.com/mirunacrt/synflownet). The template set is available under [data/template/hb_edited.txt](data/template/hb_edited.txt). @@ -50,3 +53,115 @@ The Enamine building block library is available upon request at [https://enamine ```bash python scripts/b2_smi_to_env.py -b -d ./envs/ --cpu ``` + +## Experiments + +### Docking-QED multi-objective optimization with GPU-accelerated UniDock + +Multi-objective optimization ([Multi-objective GFlowNet](https://arxiv.org/abs/2210.12765)) for docking score and QED. This uses GPU-accelerated [UniDock](https://pubs.acs.org/doi/10.1021/acs.jctc.2c01145). + +```bash +python script/opt_unidock.py -h +python script/opt_unidock.py \ + -p \ + -c
\ + -l \ + -o \ + -n \ + --batch_size \ + --env_dir \ + --subsample_ratio +``` + +**Example (KRAS G12C mutation)** + +- Use center coordinates + ```bash + python script/opt_unidock.py -p ./data/examples/6oim_protein.pdb -c 1.872 -8.260 -1.361 -o ./log/kras + ``` +- Use center of the reference ligand + ```bash + python script/opt_unidock.py -p ./data/examples/6oim_protein.pdb -l ./data/examples/6oim_ligand.pdb -o ./log/kras + ``` + +### Zero-shot sampling with Pharmacophore-based QuickVina Proxy + +Sample high-affinity molecules. The QuickVina docking score is estimated by Proxy Model [[github](https://github.com/SeonghwanSeo/PharmacoNet/tree/main/src/pmnet_appl)]. + +```bash +python script/sampling_zeroshot.py -h +python script/sampling_zeroshot.py \ + -p \ + -c
\ + -l \ + -o \ + -n \ + --env_dir \ + --model_path \ + --subsample_ratio \ + --cuda +``` + +**Example (KRAS G12C mutation)** + +- csv file: Save molecules with their rewards (GPU is recommended for reward calculation) + ```bash + python script/sampling_zeroshot.py -o out.csv -p ./data/examples/6oim_protein.pdb -l ./data/examples/6oim_ligand.pdb --cuda + ``` +- smi file: Save molecules only (CPU: 0.06s/mol, GPU: 0.04s/mol) + ```bash + python script/sampling_zeroshot.py -o out.smi -p ./data/examples/6oim_protein.pdb -c 1.872 -8.260 -1.361 + ``` + +### Custom optimization + +If you want to train RxnFlow with your custom reward function, you can use the base classes from `gflownet.base`. The reward should be **Non-negative**. + +- Example (QED) + + ```python + import torch + from gflownet.base import SynthesisTrainer, SynthesisGFNSampler, BaseTask + from gflownet.trainer import FlatRewards + from rdkit.Chem import Mol as RDMol, QED + + class QEDTask(BaseTask): + def compute_flat_rewards(self, mols: list[RDMol], batch_idx: list[int]) -> tuple[FlatRewards, torch.Tensor]: + fr = torch.tensor([QED.qed(mol) for mol in mols], dtype=torch.float).reshape(-1, 1) + is_valid_t = torch.ones((len(mols),), dtype=torch.bool) + return FlatRewards(fr), is_valid_t + + class QEDSynthesisTrainer(SynthesisTrainer): # For online training + def setup_task(self): + self.task: QEDTask = QEDTask(cfg=self.cfg, rng=self.rng, wrap_model=self._wrap_for_mp) + + class QEDSynthesisSampler(SynthesisGFNSampler): # Sampling with pre-trained GFlowNet + def setup_task(self): + self.task: QEDTask = QEDTask(cfg=self.cfg, rng=self.rng, wrap_model=self._wrap_for_mp) + ``` + +### Reproducing experimental results + +All scripts to reproduce the results of paper are in `./experiments/`. + +The dataset is available at [Google Drive](https://drive.google.com/drive/folders/1ZngDj3-b8ZLcR9J4ekIrGpxTklMXNIn-). Please decompress them at `./data/experiments/`. + +## Citation + +If you use this code in your research, please cite: + +``` +@article{seo2024rxnflow, + title={Generative Flows on Synthetic Pathway for Drug Design}, + author={Seonghwan Seo and Minsu Kim and Tony Shen and Martin Ester and Jinkyoo Park and Sungsoo Ahn and Woo Youn Kim}, + journal={arXiv preprint arXiv:2410.04542}, + year={2024}, +} +``` + +## Related Works + +- [GFlowNet](https://arxiv.org/abs/2106.04399) (github: [recursionpharma/gflownet](https://github.com/recursionpharma/gflownet)) +- [TacoGFN](https://arxiv.org/abs/2310.03223) [github: [tsa87/TacoGFN-SBDD](https://github.com/tsa87/TacoGFN-SBDD)] +- [PharmacoNet](https://arxiv.org/abs/2310.00681) [github: [SeonghwanSeo/PharmacoNet](https://github.com/SeonghwanSeo/PharmacoNet)] +- [UniDock](https://pubs.acs.org/doi/10.1021/acs.jctc.2c01145) [github: [dptech-corp/Uni-Dock](https://github.com/dptech-corp/Uni-Dock)] diff --git a/data/README.md b/data/README.md deleted file mode 100644 index 8271742..0000000 --- a/data/README.md +++ /dev/null @@ -1,5 +0,0 @@ -# Enamine Building Block Environment Construction - -The enamine building block library is not freely-available. You can obtain the "Comprehensive Catalog" from https://enamine.net/building-blocks/building-blocks-catalog. You need to register and request access of library. - -In our manuscript, we used June-10th version Catalog. For reproducibility, we report the Enamine ID list used in our paper at `experiments/paper_enamine_id.txt.gz`. diff --git a/data/examples/6oim_ligand.pdb b/data/examples/6oim_ligand.pdb new file mode 100644 index 0000000..f0ba390 --- /dev/null +++ b/data/examples/6oim_ligand.pdb @@ -0,0 +1,84 @@ +CRYST1 40.868 58.417 65.884 90.00 90.00 90.00 P 21 21 21 1 +HETATM 1 C1 MOV A 303 1.642 -7.717 -1.656 1.00 25.39 C +HETATM 2 N1 MOV A 303 3.595 -9.086 -1.744 1.00 25.47 N +HETATM 3 O1 MOV A 303 -0.606 -11.017 -1.525 1.00 29.03 O +HETATM 4 C2 MOV A 303 2.258 -8.966 -1.680 1.00 25.81 C +HETATM 5 N2 MOV A 303 -0.516 -6.457 -1.522 1.00 25.26 N +HETATM 6 O2 MOV A 303 -2.563 -2.305 0.154 1.00 25.22 O +HETATM 7 C3 MOV A 303 4.408 -8.024 -1.795 1.00 26.04 C +HETATM 8 N3 MOV A 303 -0.485 -8.794 -1.541 1.00 26.50 N +HETATM 9 O3 MOV A 303 5.556 -9.536 -3.856 1.00 29.54 O +HETATM 10 C4 MOV A 303 3.854 -6.742 -1.782 1.00 25.72 C +HETATM 11 N4 MOV A 303 1.468 -10.112 -1.635 1.00 26.41 N +HETATM 12 C5 MOV A 303 2.467 -6.591 -1.708 1.00 25.83 C +HETATM 13 N5 MOV A 303 2.882 -13.267 -0.492 1.00 28.14 N +HETATM 14 C6 MOV A 303 5.789 -8.217 -1.865 1.00 26.76 C +HETATM 15 N6 MOV A 303 -2.128 -4.145 -1.011 1.00 25.51 N +HETATM 16 C7 MOV A 303 0.232 -7.655 -1.586 1.00 25.83 C +HETATM 17 C8 MOV A 303 0.088 -10.003 -1.564 1.00 27.12 C +HETATM 18 C9 MOV A 303 2.047 -11.378 -1.648 1.00 27.82 C +HETATM 19 C10 MOV A 303 2.320 -12.047 -0.454 1.00 27.79 C +HETATM 20 C11 MOV A 303 3.178 -13.859 -1.638 1.00 28.92 C +HETATM 21 C12 MOV A 303 2.924 -13.240 -2.857 1.00 28.92 C +HETATM 22 C13 MOV A 303 2.347 -11.976 -2.860 1.00 28.87 C +HETATM 23 C14 MOV A 303 2.006 -11.420 0.913 1.00 27.52 C +HETATM 24 C15 MOV A 303 3.303 -11.287 1.711 1.00 27.35 C +HETATM 25 C16 MOV A 303 0.986 -12.270 1.683 1.00 27.17 C +HETATM 26 C17 MOV A 303 0.121 -5.160 -1.149 1.00 25.83 C +HETATM 27 C18 MOV A 303 -0.822 -4.289 -0.337 1.00 25.87 C +HETATM 28 C19 MOV A 303 -2.541 -5.147 -2.020 1.00 25.62 C +HETATM 29 C20 MOV A 303 -1.985 -6.526 -1.667 1.00 25.42 C +HETATM 30 C21 MOV A 303 -2.610 -7.064 -0.371 1.00 25.93 C +HETATM 31 C22 MOV A 303 2.037 -11.248 -4.165 1.00 29.50 C +HETATM 32 C23 MOV A 303 -2.919 -3.127 -0.691 1.00 25.94 C +HETATM 33 C24 MOV A 303 -4.277 -2.959 -1.369 1.00 25.39 C +HETATM 34 C25 MOV A 303 -5.364 -2.168 -0.643 1.00 25.97 C +HETATM 35 C26 MOV A 303 6.343 -8.975 -2.901 1.00 27.88 C +HETATM 36 C27 MOV A 303 7.719 -9.162 -2.966 1.00 27.85 C +HETATM 37 C28 MOV A 303 8.550 -8.602 -2.005 1.00 27.87 C +HETATM 38 C29 MOV A 303 8.011 -7.850 -0.968 1.00 27.43 C +HETATM 39 C30 MOV A 303 6.635 -7.660 -0.895 1.00 26.79 C +HETATM 40 F1 MOV A 303 4.658 -5.663 -1.836 1.00 26.54 F +HETATM 41 F2 MOV A 303 6.144 -6.931 0.129 1.00 26.28 F +CONECT 1 12 4 16 +CONECT 2 7 4 +CONECT 3 17 +CONECT 4 1 2 11 +CONECT 5 16 26 29 +CONECT 6 32 +CONECT 7 2 14 10 +CONECT 8 17 16 +CONECT 9 35 +CONECT 10 7 40 12 +CONECT 11 4 18 17 +CONECT 12 1 10 +CONECT 13 19 20 +CONECT 14 7 35 39 +CONECT 15 27 32 28 +CONECT 16 5 1 8 +CONECT 17 8 3 11 +CONECT 18 11 19 22 +CONECT 19 13 18 23 +CONECT 20 13 21 +CONECT 21 20 22 +CONECT 22 18 21 31 +CONECT 23 19 24 25 +CONECT 24 23 +CONECT 25 23 +CONECT 26 5 27 +CONECT 27 15 26 +CONECT 28 15 29 +CONECT 29 5 28 30 +CONECT 30 29 +CONECT 31 22 +CONECT 32 15 6 33 +CONECT 33 32 34 +CONECT 34 33 +CONECT 35 14 9 36 +CONECT 36 35 37 +CONECT 37 36 38 +CONECT 38 37 39 +CONECT 39 14 38 41 +CONECT 40 10 +CONECT 41 39 +END diff --git a/data/examples/6oim_protein.pdb b/data/examples/6oim_protein.pdb new file mode 100644 index 0000000..1372386 --- /dev/null +++ b/data/examples/6oim_protein.pdb @@ -0,0 +1,1871 @@ +HEADER 6OIM_PROTEIN +COMPND 6OIM_PROTEIN +REMARK GENERATED BY X-TOOL on Sun Aug 1 22:08:28 2021 +SEQRES 1 A 167 GLY MET THR GLU TYR LYS LEU VAL VAL VAL GLY ALA CYS +SEQRES 2 A 167 GLY VAL GLY LYS SER ALA LEU THR ILE GLN LEU ILE GLN +SEQRES 3 A 167 ASN HIS PHE VAL ASP GLU TYR ASP PRO THR ILE GLU ASP +SEQRES 4 A 167 SER TYR ARG LYS GLN VAL VAL ILE ASP GLY GLU THR SER +SEQRES 5 A 167 LEU LEU ASP ILE LEU ASP THR ALA GLY GLN GLU GLU TYR +SEQRES 6 A 167 SER ALA MET ARG ASP GLN TYR MET ARG THR GLY GLU GLY +SEQRES 7 A 167 PHE LEU LEU VAL PHE ALA ILE ASN ASN THR LYS SER PHE +SEQRES 8 A 167 GLU ASP ILE HIS HIS TYR ARG GLU GLN ILE LYS ARG VAL +SEQRES 9 A 167 LYS ASP VAL PRO MET VAL LEU VAL GLY ASN LYS SER ASP +SEQRES 10 A 167 LEU PRO SER ARG THR VAL ASP THR LYS GLN ALA GLN ASP +SEQRES 11 A 167 LEU ALA ARG SER TYR GLY ILE PRO PHE ILE GLU THR SER +SEQRES 12 A 167 ALA LYS THR ARG GLN GLY VAL ASP ASP ALA PHE TYR THR +SEQRES 13 A 167 LEU VAL ARG GLU ILE ARG LYS HIS LYS GLU LYS +ATOM 1 N GLY A 0 25.852 18.399 6.349 1.00 26.33 N +ATOM 2 HN1 GLY A 0 26.771 18.852 6.170 1.00 0.00 H +ATOM 3 HN2 GLY A 0 25.147 19.125 6.588 1.00 0.00 H +ATOM 4 HN3 GLY A 0 25.943 17.728 7.139 1.00 0.00 H +ATOM 5 CA GLY A 0 25.417 17.671 5.132 1.00 25.60 C +ATOM 6 C GLY A 0 24.080 16.992 5.343 1.00 25.10 C +ATOM 7 O GLY A 0 23.337 17.337 6.257 1.00 24.32 O +ATOM 8 N MET A 1 23.773 16.019 4.505 1.00 25.36 N +ATOM 9 H MET A 1 24.439 15.788 3.741 1.00 0.00 H +ATOM 10 CA MET A 1 22.543 15.262 4.610 1.00 26.39 C +ATOM 11 C MET A 1 22.766 13.824 4.222 1.00 25.49 C +ATOM 12 O MET A 1 23.737 13.500 3.629 1.00 26.24 O +ATOM 13 CB MET A 1 21.476 15.820 3.675 1.00 28.79 C +ATOM 14 CG MET A 1 21.888 15.679 2.243 1.00 31.51 C +ATOM 15 SD MET A 1 20.554 15.428 1.103 1.00 36.46 S +ATOM 16 CE MET A 1 20.075 17.130 1.034 1.00 37.45 C +ATOM 17 N THR A 2 21.799 12.990 4.534 1.00 23.85 N +ATOM 18 H THR A 2 20.986 13.345 5.077 1.00 0.00 H +ATOM 19 CA THR A 2 21.825 11.593 4.149 1.00 23.07 C +ATOM 20 C THR A 2 20.466 11.239 3.573 1.00 22.08 C +ATOM 21 O THR A 2 19.436 11.667 4.094 1.00 21.11 O +ATOM 22 CB THR A 2 22.142 10.685 5.352 1.00 23.14 C +ATOM 23 OG1 THR A 2 23.391 11.086 5.934 1.00 24.06 O +ATOM 24 HG1 THR A 2 23.326 12.026 6.236 1.00 0.00 H +ATOM 25 CG2 THR A 2 22.242 9.229 4.913 1.00 23.21 C +ATOM 26 N GLU A 3 20.473 10.487 2.478 1.00 22.01 N +ATOM 27 H GLU A 3 21.385 10.236 2.045 1.00 0.00 H +ATOM 28 CA GLU A 3 19.245 10.004 1.866 1.00 22.57 C +ATOM 29 C GLU A 3 19.004 8.560 2.255 1.00 21.98 C +ATOM 30 O GLU A 3 19.947 7.785 2.400 1.00 22.73 O +ATOM 31 CB GLU A 3 19.315 10.103 0.347 1.00 23.60 C +ATOM 32 CG GLU A 3 19.389 11.525 -0.163 1.00 24.66 C +ATOM 33 CD GLU A 3 18.938 11.657 -1.605 1.00 25.49 C +ATOM 34 OE1 GLU A 3 18.685 10.627 -2.270 1.00 26.22 O +ATOM 35 OE2 GLU A 3 18.830 12.803 -2.079 1.00 27.77 O +ATOM 36 N TYR A 4 17.735 8.202 2.405 1.00 21.32 N +ATOM 37 H TYR A 4 16.991 8.912 2.249 1.00 0.00 H +ATOM 38 CA TYR A 4 17.348 6.849 2.780 1.00 21.13 C +ATOM 39 C TYR A 4 16.249 6.353 1.859 1.00 20.62 C +ATOM 40 O TYR A 4 15.292 7.076 1.597 1.00 21.42 O +ATOM 41 CB TYR A 4 16.847 6.824 4.222 1.00 21.23 C +ATOM 42 CG TYR A 4 17.882 7.265 5.223 1.00 21.81 C +ATOM 43 CD1 TYR A 4 18.762 6.346 5.783 1.00 21.74 C +ATOM 44 CD2 TYR A 4 17.988 8.601 5.609 1.00 21.82 C +ATOM 45 CE1 TYR A 4 19.718 6.739 6.696 1.00 22.40 C +ATOM 46 CE2 TYR A 4 18.945 9.004 6.523 1.00 22.37 C +ATOM 47 CZ TYR A 4 19.804 8.065 7.066 1.00 22.33 C +ATOM 48 OH TYR A 4 20.764 8.440 7.974 1.00 22.65 O +ATOM 49 HH TYR A 4 21.282 7.644 8.253 1.00 0.00 H +ATOM 50 N LYS A 5 16.393 5.121 1.379 1.00 20.16 N +ATOM 51 H LYS A 5 17.241 4.580 1.641 1.00 0.00 H +ATOM 52 CA LYS A 5 15.407 4.497 0.498 1.00 20.08 C +ATOM 53 C LYS A 5 14.583 3.483 1.296 1.00 19.44 C +ATOM 54 O LYS A 5 15.079 2.410 1.640 1.00 20.00 O +ATOM 55 CB LYS A 5 16.113 3.819 -0.677 1.00 20.50 C +ATOM 56 CG LYS A 5 15.178 3.306 -1.764 1.00 21.03 C +ATOM 57 CD LYS A 5 15.945 2.970 -3.037 1.00 21.71 C +ATOM 58 CE LYS A 5 15.026 2.515 -4.163 1.00 22.09 C +ATOM 59 NZ LYS A 5 15.758 2.316 -5.445 1.00 22.10 N +ATOM 60 HZ1 LYS A 5 16.201 3.212 -5.732 1.00 0.00 H +ATOM 61 HZ2 LYS A 5 16.492 1.591 -5.315 1.00 0.00 H +ATOM 62 HZ3 LYS A 5 15.090 2.007 -6.180 1.00 0.00 H +ATOM 63 N LEU A 6 13.336 3.838 1.596 1.00 18.66 N +ATOM 64 H LEU A 6 12.950 4.710 1.180 1.00 0.00 H +ATOM 65 CA LEU A 6 12.485 3.047 2.491 1.00 18.29 C +ATOM 66 C LEU A 6 11.291 2.452 1.758 1.00 18.14 C +ATOM 67 O LEU A 6 10.857 2.965 0.723 1.00 18.15 O +ATOM 68 CB LEU A 6 11.979 3.910 3.650 1.00 18.11 C +ATOM 69 CG LEU A 6 13.022 4.779 4.354 1.00 18.05 C +ATOM 70 CD1 LEU A 6 12.377 5.583 5.472 1.00 18.11 C +ATOM 71 CD2 LEU A 6 14.160 3.922 4.888 1.00 18.05 C +ATOM 72 N VAL A 7 10.764 1.365 2.314 1.00 18.14 N +ATOM 73 H VAL A 7 11.200 0.982 3.177 1.00 0.00 H +ATOM 74 CA VAL A 7 9.598 0.692 1.757 1.00 18.08 C +ATOM 75 C VAL A 7 8.614 0.365 2.873 1.00 17.83 C +ATOM 76 O VAL A 7 9.004 -0.106 3.942 1.00 18.01 O +ATOM 77 CB VAL A 7 9.983 -0.613 1.039 1.00 18.34 C +ATOM 78 CG1 VAL A 7 8.753 -1.259 0.408 1.00 18.31 C +ATOM 79 CG2 VAL A 7 11.054 -0.357 -0.012 1.00 18.53 C +ATOM 80 N VAL A 8 7.336 0.622 2.615 1.00 17.58 N +ATOM 81 H VAL A 8 7.089 1.073 1.711 1.00 0.00 H +ATOM 82 CA VAL A 8 6.268 0.295 3.551 1.00 17.55 C +ATOM 83 C VAL A 8 5.448 -0.855 2.967 1.00 17.77 C +ATOM 84 O VAL A 8 4.912 -0.736 1.867 1.00 17.82 O +ATOM 85 CB VAL A 8 5.363 1.518 3.800 1.00 17.61 C +ATOM 86 CG1 VAL A 8 4.262 1.191 4.798 1.00 17.67 C +ATOM 87 CG2 VAL A 8 6.201 2.698 4.280 1.00 17.70 C +ATOM 88 N VAL A 9 5.364 -1.960 3.702 1.00 17.80 N +ATOM 89 H VAL A 9 5.864 -1.998 4.613 1.00 0.00 H +ATOM 90 CA VAL A 9 4.590 -3.125 3.268 1.00 18.09 C +ATOM 91 C VAL A 9 3.602 -3.540 4.347 1.00 18.43 C +ATOM 92 O VAL A 9 3.653 -3.053 5.480 1.00 17.89 O +ATOM 93 CB VAL A 9 5.482 -4.329 2.881 1.00 18.17 C +ATOM 94 CG1 VAL A 9 6.466 -3.930 1.794 1.00 18.23 C +ATOM 95 CG2 VAL A 9 6.215 -4.902 4.089 1.00 18.18 C +ATOM 96 N GLY A 10 2.697 -4.436 3.970 1.00 18.89 N +ATOM 97 H GLY A 10 2.728 -4.799 2.996 1.00 0.00 H +ATOM 98 CA GLY A 10 1.666 -4.927 4.867 1.00 19.24 C +ATOM 99 C GLY A 10 0.368 -5.095 4.116 1.00 19.49 C +ATOM 100 O GLY A 10 0.222 -4.617 2.984 1.00 19.69 O +ATOM 101 N ALA A 11 -0.579 -5.762 4.763 1.00 19.88 N +ATOM 102 H ALA A 11 -0.401 -6.058 5.744 1.00 0.00 H +ATOM 103 CA ALA A 11 -1.862 -6.096 4.151 1.00 20.18 C +ATOM 104 C ALA A 11 -2.668 -4.865 3.737 1.00 20.98 C +ATOM 105 O ALA A 11 -2.414 -3.744 4.184 1.00 20.19 O +ATOM 106 CB ALA A 11 -2.676 -6.964 5.101 1.00 20.60 C +ATOM 107 N CYS A 12 -3.652 -5.093 2.875 1.00 21.89 N +ATOM 108 H CYS A 12 -3.811 -6.062 2.532 1.00 0.00 H +ATOM 109 CA CYS A 12 -4.514 -4.022 2.398 1.00 23.24 C +ATOM 110 C CYS A 12 -5.330 -3.449 3.557 1.00 22.85 C +ATOM 111 O CYS A 12 -5.926 -4.197 4.337 1.00 23.82 O +ATOM 112 CB CYS A 12 -5.432 -4.545 1.288 1.00 24.31 C +ATOM 113 SG CYS A 12 -6.344 -3.260 0.409 1.00 26.89 S +ATOM 114 N GLY A 13 -5.324 -2.123 3.680 1.00 21.75 N +ATOM 115 H GLY A 13 -4.712 -1.565 3.051 1.00 0.00 H +ATOM 116 CA GLY A 13 -6.143 -1.422 4.663 1.00 21.35 C +ATOM 117 C GLY A 13 -5.522 -1.235 6.039 1.00 21.07 C +ATOM 118 O GLY A 13 -6.191 -0.762 6.956 1.00 21.65 O +ATOM 119 N VAL A 14 -4.248 -1.586 6.201 1.00 20.17 N +ATOM 120 H VAL A 14 -3.705 -1.959 5.396 1.00 0.00 H +ATOM 121 CA VAL A 14 -3.607 -1.446 7.521 1.00 19.63 C +ATOM 122 C VAL A 14 -3.218 -0.002 7.854 1.00 19.28 C +ATOM 123 O VAL A 14 -2.998 0.330 9.020 1.00 19.30 O +ATOM 124 CB VAL A 14 -2.366 -2.362 7.678 1.00 19.32 C +ATOM 125 CG1 VAL A 14 -2.760 -3.824 7.545 1.00 19.64 C +ATOM 126 CG2 VAL A 14 -1.264 -1.999 6.688 1.00 19.28 C +ATOM 127 N GLY A 15 -3.125 0.847 6.832 1.00 18.84 N +ATOM 128 H GLY A 15 -3.351 0.505 5.876 1.00 0.00 H +ATOM 129 CA GLY A 15 -2.718 2.241 7.002 1.00 18.31 C +ATOM 130 C GLY A 15 -1.348 2.597 6.449 1.00 17.89 C +ATOM 131 O GLY A 15 -0.716 3.551 6.905 1.00 18.10 O +ATOM 132 N LYS A 16 -0.881 1.858 5.450 1.00 17.69 N +ATOM 133 H LYS A 16 -1.438 1.051 5.103 1.00 0.00 H +ATOM 134 CA LYS A 16 0.404 2.165 4.833 1.00 17.69 C +ATOM 135 C LYS A 16 0.414 3.573 4.245 1.00 17.35 C +ATOM 136 O LYS A 16 1.349 4.346 4.476 1.00 17.32 O +ATOM 137 CB LYS A 16 0.730 1.150 3.740 1.00 17.54 C +ATOM 138 CG LYS A 16 0.858 -0.282 4.240 1.00 17.75 C +ATOM 139 CD LYS A 16 1.255 -1.245 3.129 1.00 17.72 C +ATOM 140 CE LYS A 16 0.219 -1.324 2.012 1.00 17.66 C +ATOM 141 NZ LYS A 16 -1.087 -1.883 2.454 1.00 18.02 N +ATOM 142 HZ1 LYS A 16 -0.945 -2.847 2.817 1.00 0.00 H +ATOM 143 HZ2 LYS A 16 -1.483 -1.283 3.206 1.00 0.00 H +ATOM 144 HZ3 LYS A 16 -1.743 -1.908 1.647 1.00 0.00 H +ATOM 145 N SER A 17 -0.624 3.905 3.485 1.00 17.70 N +ATOM 146 H SER A 17 -1.389 3.216 3.339 1.00 0.00 H +ATOM 147 CA SER A 17 -0.714 5.214 2.852 1.00 17.64 C +ATOM 148 C SER A 17 -0.909 6.307 3.885 1.00 17.52 C +ATOM 149 O SER A 17 -0.261 7.344 3.818 1.00 17.83 O +ATOM 150 CB SER A 17 -1.850 5.253 1.835 1.00 17.90 C +ATOM 151 OG SER A 17 -1.525 4.445 0.731 1.00 18.70 O +ATOM 152 HG SER A 17 -0.695 4.782 0.310 1.00 0.00 H +ATOM 153 N ALA A 18 -1.797 6.064 4.842 1.00 17.04 N +ATOM 154 H ALA A 18 -2.325 5.168 4.835 1.00 0.00 H +ATOM 155 CA ALA A 18 -2.043 7.035 5.904 1.00 17.06 C +ATOM 156 C ALA A 18 -0.769 7.350 6.681 1.00 16.88 C +ATOM 157 O ALA A 18 -0.489 8.516 6.983 1.00 16.62 O +ATOM 158 CB ALA A 18 -3.132 6.534 6.833 1.00 17.19 C +ATOM 159 N LEU A 19 0.010 6.313 6.992 1.00 16.54 N +ATOM 160 H LEU A 19 -0.300 5.352 6.743 1.00 0.00 H +ATOM 161 CA LEU A 19 1.287 6.497 7.674 1.00 16.73 C +ATOM 162 C LEU A 19 2.259 7.288 6.812 1.00 16.84 C +ATOM 163 O LEU A 19 2.894 8.230 7.281 1.00 16.37 O +ATOM 164 CB LEU A 19 1.919 5.152 8.038 1.00 16.94 C +ATOM 165 CG LEU A 19 1.357 4.432 9.260 1.00 17.66 C +ATOM 166 CD1 LEU A 19 1.943 3.032 9.347 1.00 18.09 C +ATOM 167 CD2 LEU A 19 1.630 5.216 10.538 1.00 17.90 C +ATOM 168 N THR A 20 2.381 6.895 5.550 1.00 17.03 N +ATOM 169 H THR A 20 1.827 6.082 5.212 1.00 0.00 H +ATOM 170 CA THR A 20 3.279 7.583 4.628 1.00 17.66 C +ATOM 171 C THR A 20 2.914 9.067 4.493 1.00 18.07 C +ATOM 172 O THR A 20 3.783 9.937 4.548 1.00 17.71 O +ATOM 173 CB THR A 20 3.266 6.909 3.239 1.00 17.81 C +ATOM 174 OG1 THR A 20 3.674 5.541 3.368 1.00 18.33 O +ATOM 175 HG1 THR A 20 3.049 5.067 3.971 1.00 0.00 H +ATOM 176 CG2 THR A 20 4.206 7.623 2.275 1.00 18.45 C +ATOM 177 N ILE A 21 1.623 9.350 4.355 1.00 18.35 N +ATOM 178 H ILE A 21 0.929 8.576 4.384 1.00 0.00 H +ATOM 179 CA ILE A 21 1.152 10.720 4.164 1.00 18.94 C +ATOM 180 C ILE A 21 1.319 11.548 5.438 1.00 18.98 C +ATOM 181 O ILE A 21 1.600 12.742 5.356 1.00 18.91 O +ATOM 182 CB ILE A 21 -0.297 10.759 3.640 1.00 19.35 C +ATOM 183 CG1 ILE A 21 -0.348 10.101 2.254 1.00 19.24 C +ATOM 184 CG2 ILE A 21 -0.807 12.196 3.560 1.00 19.80 C +ATOM 185 CD1 ILE A 21 -1.740 9.783 1.746 1.00 19.81 C +ATOM 186 N GLN A 22 1.179 10.923 6.610 1.00 18.86 N +ATOM 187 H GLN A 22 0.828 9.945 6.637 1.00 0.00 H +ATOM 188 CA GLN A 22 1.520 11.614 7.860 1.00 19.15 C +ATOM 189 C GLN A 22 2.983 12.054 7.873 1.00 19.70 C +ATOM 190 O GLN A 22 3.298 13.145 8.341 1.00 19.72 O +ATOM 191 CB GLN A 22 1.231 10.749 9.094 1.00 18.96 C +ATOM 192 CG GLN A 22 -0.205 10.828 9.582 1.00 19.05 C +ATOM 193 CD GLN A 22 -0.540 12.162 10.238 1.00 19.01 C +ATOM 194 OE1 GLN A 22 0.205 13.142 10.120 1.00 19.12 O +ATOM 195 NE2 GLN A 22 -1.672 12.206 10.925 1.00 19.04 N +ATOM 196 1HE2 GLN A 22 -1.964 13.089 11.391 1.00 0.00 H +ATOM 197 2HE2 GLN A 22 -2.269 11.358 10.999 1.00 0.00 H +ATOM 198 N LEU A 23 3.872 11.213 7.357 1.00 20.03 N +ATOM 199 H LEU A 23 3.554 10.289 7.000 1.00 0.00 H +ATOM 200 CA LEU A 23 5.288 11.563 7.283 1.00 21.01 C +ATOM 201 C LEU A 23 5.517 12.681 6.264 1.00 21.68 C +ATOM 202 O LEU A 23 6.213 13.654 6.548 1.00 22.36 O +ATOM 203 CB LEU A 23 6.122 10.329 6.925 1.00 21.38 C +ATOM 204 CG LEU A 23 7.638 10.352 7.172 1.00 21.64 C +ATOM 205 CD1 LEU A 23 8.364 11.326 6.254 1.00 22.45 C +ATOM 206 CD2 LEU A 23 7.947 10.631 8.639 1.00 22.11 C +ATOM 207 N ILE A 24 4.917 12.539 5.086 1.00 22.58 N +ATOM 208 H ILE A 24 4.248 11.753 4.955 1.00 0.00 H +ATOM 209 CA ILE A 24 5.165 13.451 3.966 1.00 23.73 C +ATOM 210 C ILE A 24 4.441 14.795 4.134 1.00 23.41 C +ATOM 211 O ILE A 24 4.979 15.841 3.762 1.00 24.16 O +ATOM 212 CB ILE A 24 4.732 12.809 2.620 1.00 24.52 C +ATOM 213 CG1 ILE A 24 5.439 11.461 2.393 1.00 25.46 C +ATOM 214 CG2 ILE A 24 4.990 13.750 1.447 1.00 25.48 C +ATOM 215 CD1 ILE A 24 6.938 11.528 2.263 1.00 25.89 C +ATOM 216 N GLN A 25 3.223 14.764 4.676 1.00 23.46 N +ATOM 217 H GLN A 25 2.871 13.870 5.075 1.00 0.00 H +ATOM 218 CA GLN A 25 2.364 15.954 4.727 1.00 23.33 C +ATOM 219 C GLN A 25 1.855 16.358 6.122 1.00 23.29 C +ATOM 220 O GLN A 25 1.211 17.397 6.254 1.00 22.77 O +ATOM 221 CB GLN A 25 1.171 15.761 3.785 1.00 23.78 C +ATOM 222 CG GLN A 25 1.550 15.703 2.310 1.00 24.46 C +ATOM 223 CD GLN A 25 2.006 17.042 1.751 1.00 25.26 C +ATOM 224 OE1 GLN A 25 1.721 18.101 2.316 1.00 24.31 O +ATOM 225 NE2 GLN A 25 2.715 17.001 0.624 1.00 26.74 N +ATOM 226 1HE2 GLN A 25 3.050 17.884 0.188 1.00 0.00 H +ATOM 227 2HE2 GLN A 25 2.933 16.086 0.180 1.00 0.00 H +ATOM 228 N ASN A 26 2.128 15.552 7.146 1.00 23.02 N +ATOM 229 H ASN A 26 2.605 14.647 6.958 1.00 0.00 H +ATOM 230 CA ASN A 26 1.779 15.895 8.535 1.00 23.32 C +ATOM 231 C ASN A 26 0.282 16.055 8.821 1.00 23.10 C +ATOM 232 O ASN A 26 -0.113 16.902 9.627 1.00 23.51 O +ATOM 233 CB ASN A 26 2.525 17.162 8.982 1.00 24.15 C +ATOM 234 CG ASN A 26 4.025 17.040 8.836 1.00 24.64 C +ATOM 235 OD1 ASN A 26 4.621 16.059 9.271 1.00 26.15 O +ATOM 236 ND2 ASN A 26 4.648 18.048 8.239 1.00 25.90 N +ATOM 237 1HD2 ASN A 26 5.681 18.026 8.125 1.00 0.00 H +ATOM 238 2HD2 ASN A 26 4.103 18.860 7.885 1.00 0.00 H +ATOM 239 N HIS A 27 -0.549 15.245 8.175 1.00 22.57 N +ATOM 240 H HIS A 27 -0.199 14.693 7.366 1.00 0.00 H +ATOM 241 CA HIS A 27 -1.948 15.116 8.581 1.00 22.34 C +ATOM 242 C HIS A 27 -2.534 13.798 8.105 1.00 21.71 C +ATOM 243 O HIS A 27 -1.905 13.074 7.329 1.00 20.60 O +ATOM 244 CB HIS A 27 -2.784 16.298 8.084 1.00 23.16 C +ATOM 245 CG HIS A 27 -2.890 16.376 6.597 1.00 23.95 C +ATOM 246 ND1 HIS A 27 -4.086 16.233 5.930 1.00 24.85 N +ATOM 247 CD2 HIS A 27 -1.947 16.565 5.647 1.00 24.61 C +ATOM 248 CE1 HIS A 27 -3.876 16.338 4.630 1.00 24.94 C +ATOM 249 NE2 HIS A 27 -2.586 16.543 4.433 1.00 25.02 N +ATOM 250 N PHE A 28 -3.732 13.497 8.596 1.00 21.09 N +ATOM 251 H PHE A 28 -4.233 14.217 9.155 1.00 0.00 H +ATOM 252 CA PHE A 28 -4.375 12.211 8.390 1.00 21.43 C +ATOM 253 C PHE A 28 -5.275 12.266 7.166 1.00 22.48 C +ATOM 254 O PHE A 28 -6.321 12.909 7.185 1.00 21.91 O +ATOM 255 CB PHE A 28 -5.182 11.848 9.640 1.00 21.26 C +ATOM 256 CG PHE A 28 -5.934 10.549 9.542 1.00 21.15 C +ATOM 257 CD1 PHE A 28 -5.310 9.390 9.097 1.00 21.07 C +ATOM 258 CD2 PHE A 28 -7.265 10.477 9.937 1.00 20.95 C +ATOM 259 CE1 PHE A 28 -6.004 8.195 9.031 1.00 21.01 C +ATOM 260 CE2 PHE A 28 -7.965 9.287 9.869 1.00 20.74 C +ATOM 261 CZ PHE A 28 -7.332 8.141 9.416 1.00 21.10 C +ATOM 262 N VAL A 29 -4.852 11.598 6.099 1.00 24.04 N +ATOM 263 H VAL A 29 -3.914 11.150 6.124 1.00 0.00 H +ATOM 264 CA VAL A 29 -5.662 11.474 4.895 1.00 25.58 C +ATOM 265 C VAL A 29 -6.356 10.124 4.964 1.00 26.94 C +ATOM 266 O VAL A 29 -5.731 9.082 4.755 1.00 26.95 O +ATOM 267 CB VAL A 29 -4.805 11.604 3.621 1.00 25.56 C +ATOM 268 CG1 VAL A 29 -5.640 11.332 2.373 1.00 25.93 C +ATOM 269 CG2 VAL A 29 -4.171 12.986 3.563 1.00 25.96 C +ATOM 270 N ASP A 30 -7.647 10.153 5.284 1.00 28.63 N +ATOM 271 H ASP A 30 -8.133 11.071 5.339 1.00 0.00 H +ATOM 272 CA ASP A 30 -8.402 8.931 5.561 1.00 30.76 C +ATOM 273 C ASP A 30 -8.899 8.229 4.303 1.00 31.51 C +ATOM 274 O ASP A 30 -9.152 7.027 4.328 1.00 32.60 O +ATOM 275 CB ASP A 30 -9.586 9.216 6.495 1.00 31.98 C +ATOM 276 CG ASP A 30 -10.536 10.255 5.934 1.00 33.22 C +ATOM 277 OD1 ASP A 30 -10.102 11.409 5.741 1.00 35.49 O +ATOM 278 OD2 ASP A 30 -11.712 9.921 5.695 1.00 35.54 O +ATOM 279 N GLU A 31 -9.065 8.974 3.215 1.00 33.00 N +ATOM 280 H GLU A 31 -8.927 10.003 3.275 1.00 0.00 H +ATOM 281 CA GLU A 31 -9.437 8.376 1.941 1.00 34.89 C +ATOM 282 C GLU A 31 -8.314 8.592 0.940 1.00 33.42 C +ATOM 283 O GLU A 31 -8.129 9.694 0.408 1.00 34.42 O +ATOM 284 CB GLU A 31 -10.757 8.945 1.415 1.00 37.53 C +ATOM 285 CG GLU A 31 -11.369 8.111 0.295 1.00 40.35 C +ATOM 286 CD GLU A 31 -12.758 8.578 -0.110 1.00 42.82 C +ATOM 287 OE1 GLU A 31 -13.596 7.718 -0.465 1.00 44.79 O +ATOM 288 OE2 GLU A 31 -13.012 9.801 -0.078 1.00 45.29 O +ATOM 289 N TYR A 32 -7.552 7.526 0.713 1.00 31.17 N +ATOM 290 H TYR A 32 -7.720 6.663 1.269 1.00 0.00 H +ATOM 291 CA TYR A 32 -6.499 7.523 -0.278 1.00 29.18 C +ATOM 292 C TYR A 32 -6.635 6.255 -1.102 1.00 27.74 C +ATOM 293 O TYR A 32 -6.601 5.151 -0.559 1.00 27.23 O +ATOM 294 CB TYR A 32 -5.133 7.580 0.400 1.00 28.45 C +ATOM 295 CG TYR A 32 -4.030 8.052 -0.511 1.00 27.83 C +ATOM 296 CD1 TYR A 32 -3.928 9.388 -0.874 1.00 27.40 C +ATOM 297 CD2 TYR A 32 -3.080 7.163 -1.008 1.00 27.65 C +ATOM 298 CE1 TYR A 32 -2.914 9.829 -1.707 1.00 28.05 C +ATOM 299 CE2 TYR A 32 -2.063 7.593 -1.841 1.00 27.35 C +ATOM 300 CZ TYR A 32 -1.982 8.928 -2.188 1.00 27.84 C +ATOM 301 OH TYR A 32 -0.971 9.374 -3.007 1.00 28.64 O +ATOM 302 HH TYR A 32 -0.097 9.187 -2.582 1.00 0.00 H +ATOM 303 N ASP A 33 -6.817 6.434 -2.407 1.00 26.89 N +ATOM 304 H ASP A 33 -6.836 7.407 -2.775 1.00 0.00 H +ATOM 305 CA ASP A 33 -6.992 5.332 -3.349 1.00 26.20 C +ATOM 306 C ASP A 33 -6.136 4.130 -2.928 1.00 25.43 C +ATOM 307 O ASP A 33 -4.910 4.213 -2.957 1.00 24.25 O +ATOM 308 CB ASP A 33 -6.611 5.810 -4.748 1.00 26.41 C +ATOM 309 CG ASP A 33 -7.024 4.841 -5.842 1.00 26.59 C +ATOM 310 OD1 ASP A 33 -7.191 3.633 -5.570 1.00 26.15 O +ATOM 311 OD2 ASP A 33 -7.170 5.304 -6.990 1.00 26.75 O +ATOM 312 N PRO A 34 -6.785 3.016 -2.529 1.00 25.04 N +ATOM 313 CA PRO A 34 -6.081 1.791 -2.133 1.00 24.85 C +ATOM 314 C PRO A 34 -5.194 1.158 -3.214 1.00 24.31 C +ATOM 315 O PRO A 34 -4.372 0.303 -2.886 1.00 24.21 O +ATOM 316 CB PRO A 34 -7.218 0.832 -1.773 1.00 25.45 C +ATOM 317 CG PRO A 34 -8.343 1.709 -1.373 1.00 26.08 C +ATOM 318 CD PRO A 34 -8.226 2.937 -2.221 1.00 25.63 C +ATOM 319 N THR A 35 -5.376 1.546 -4.479 1.00 23.58 N +ATOM 320 H THR A 35 -6.112 2.250 -4.690 1.00 0.00 H +ATOM 321 CA THR A 35 -4.568 1.009 -5.582 1.00 23.58 C +ATOM 322 C THR A 35 -3.344 1.858 -5.940 1.00 23.20 C +ATOM 323 O THR A 35 -2.528 1.437 -6.759 1.00 22.28 O +ATOM 324 CB THR A 35 -5.407 0.842 -6.869 1.00 23.76 C +ATOM 325 OG1 THR A 35 -5.760 2.128 -7.394 1.00 23.92 O +ATOM 326 HG1 THR A 35 -6.290 2.624 -6.721 1.00 0.00 H +ATOM 327 CG2 THR A 35 -6.667 0.044 -6.593 1.00 24.38 C +ATOM 328 N ILE A 36 -3.209 3.051 -5.363 1.00 22.63 N +ATOM 329 H ILE A 36 -3.910 3.376 -4.667 1.00 0.00 H +ATOM 330 CA ILE A 36 -2.072 3.904 -5.710 1.00 22.44 C +ATOM 331 C ILE A 36 -0.792 3.411 -5.037 1.00 21.79 C +ATOM 332 O ILE A 36 -0.665 3.426 -3.808 1.00 21.47 O +ATOM 333 CB ILE A 36 -2.318 5.392 -5.389 1.00 22.80 C +ATOM 334 CG1 ILE A 36 -3.384 5.950 -6.332 1.00 23.19 C +ATOM 335 CG2 ILE A 36 -1.030 6.196 -5.551 1.00 22.89 C +ATOM 336 CD1 ILE A 36 -3.799 7.372 -6.029 1.00 23.28 C +ATOM 337 N GLU A 37 0.138 2.954 -5.865 1.00 21.00 N +ATOM 338 H GLU A 37 -0.102 2.843 -6.871 1.00 0.00 H +ATOM 339 CA GLU A 37 1.475 2.602 -5.429 1.00 20.65 C +ATOM 340 C GLU A 37 2.434 3.632 -5.995 1.00 20.58 C +ATOM 341 O GLU A 37 2.466 3.865 -7.205 1.00 20.63 O +ATOM 342 CB GLU A 37 1.841 1.209 -5.928 1.00 20.60 C +ATOM 343 CG GLU A 37 3.254 0.771 -5.593 1.00 21.17 C +ATOM 344 CD GLU A 37 3.436 -0.720 -5.771 1.00 21.43 C +ATOM 345 OE1 GLU A 37 4.259 -1.118 -6.624 1.00 22.83 O +ATOM 346 OE2 GLU A 37 2.739 -1.490 -5.078 1.00 21.08 O +ATOM 347 N ASP A 38 3.214 4.262 -5.128 1.00 19.75 N +ATOM 348 H ASP A 38 3.146 4.035 -4.115 1.00 0.00 H +ATOM 349 CA ASP A 38 4.165 5.268 -5.579 1.00 20.28 C +ATOM 350 C ASP A 38 5.217 5.467 -4.516 1.00 20.28 C +ATOM 351 O ASP A 38 5.051 5.004 -3.381 1.00 19.87 O +ATOM 352 CB ASP A 38 3.438 6.590 -5.871 1.00 20.70 C +ATOM 353 CG ASP A 38 4.235 7.538 -6.772 1.00 21.29 C +ATOM 354 OD1 ASP A 38 5.301 7.160 -7.308 1.00 21.88 O +ATOM 355 OD2 ASP A 38 3.776 8.683 -6.956 1.00 22.62 O +ATOM 356 N SER A 39 6.308 6.120 -4.905 1.00 20.29 N +ATOM 357 H SER A 39 6.447 6.303 -5.919 1.00 0.00 H +ATOM 358 CA SER A 39 7.314 6.588 -3.966 1.00 20.54 C +ATOM 359 C SER A 39 7.113 8.079 -3.701 1.00 20.90 C +ATOM 360 O SER A 39 6.678 8.830 -4.588 1.00 20.76 O +ATOM 361 CB SER A 39 8.717 6.310 -4.496 1.00 21.23 C +ATOM 362 OG SER A 39 8.841 6.716 -5.842 1.00 21.98 O +ATOM 363 HG SER A 39 8.663 7.687 -5.910 1.00 0.00 H +ATOM 364 N TYR A 40 7.413 8.484 -2.468 1.00 20.70 N +ATOM 365 H TYR A 40 7.800 7.785 -1.803 1.00 0.00 H +ATOM 366 CA TYR A 40 7.230 9.853 -1.998 1.00 21.51 C +ATOM 367 C TYR A 40 8.475 10.300 -1.250 1.00 22.90 C +ATOM 368 O TYR A 40 9.014 9.545 -0.447 1.00 22.80 O +ATOM 369 CB TYR A 40 6.036 9.926 -1.048 1.00 21.48 C +ATOM 370 CG TYR A 40 4.756 9.370 -1.623 1.00 21.16 C +ATOM 371 CD1 TYR A 40 4.499 8.000 -1.615 1.00 20.81 C +ATOM 372 CD2 TYR A 40 3.793 10.210 -2.170 1.00 21.22 C +ATOM 373 CE1 TYR A 40 3.327 7.488 -2.147 1.00 20.96 C +ATOM 374 CE2 TYR A 40 2.621 9.705 -2.703 1.00 21.24 C +ATOM 375 CZ TYR A 40 2.389 8.347 -2.689 1.00 20.82 C +ATOM 376 OH TYR A 40 1.218 7.851 -3.216 1.00 21.00 O +ATOM 377 HH TYR A 40 1.209 6.865 -3.128 1.00 0.00 H +ATOM 378 N ARG A 41 8.917 11.529 -1.503 1.00 24.81 N +ATOM 379 H ARG A 41 8.408 12.116 -2.194 1.00 0.00 H +ATOM 380 CA ARG A 41 10.096 12.078 -0.839 1.00 26.95 C +ATOM 381 C ARG A 41 9.724 13.148 0.183 1.00 26.52 C +ATOM 382 O ARG A 41 8.771 13.903 -0.011 1.00 25.73 O +ATOM 383 CB ARG A 41 11.082 12.639 -1.868 1.00 29.83 C +ATOM 384 CG ARG A 41 12.054 11.593 -2.393 1.00 32.98 C +ATOM 385 CD ARG A 41 13.077 12.159 -3.369 1.00 35.32 C +ATOM 386 NE ARG A 41 12.636 11.999 -4.756 1.00 38.21 N +ATOM 387 HE ARG A 41 12.904 11.119 -5.242 1.00 0.00 H +ATOM 388 CZ ARG A 41 11.919 12.886 -5.451 1.00 39.80 C +ATOM 389 NH1 ARG A 41 11.579 12.608 -6.706 1.00 41.56 N +ATOM 390 1HH1 ARG A 41 11.871 11.708 -7.137 1.00 0.00 H +ATOM 391 2HH1 ARG A 41 11.021 13.291 -7.257 1.00 0.00 H +ATOM 392 NH2 ARG A 41 11.545 14.048 -4.922 1.00 40.75 N +ATOM 393 1HH2 ARG A 41 11.811 14.284 -3.945 1.00 0.00 H +ATOM 394 2HH2 ARG A 41 10.987 14.720 -5.486 1.00 0.00 H +ATOM 395 N LYS A 42 10.479 13.195 1.276 1.00 25.57 N +ATOM 396 H LYS A 42 11.228 12.484 1.400 1.00 0.00 H +ATOM 397 CA LYS A 42 10.293 14.212 2.309 1.00 25.96 C +ATOM 398 C LYS A 42 11.607 14.461 3.034 1.00 25.14 C +ATOM 399 O LYS A 42 12.301 13.521 3.435 1.00 23.92 O +ATOM 400 CB LYS A 42 9.206 13.781 3.300 1.00 27.16 C +ATOM 401 CG LYS A 42 9.013 14.684 4.514 1.00 28.17 C +ATOM 402 CD LYS A 42 8.425 16.035 4.149 1.00 28.79 C +ATOM 403 CE LYS A 42 7.934 16.755 5.397 1.00 29.46 C +ATOM 404 NZ LYS A 42 7.560 18.170 5.134 1.00 30.60 N +ATOM 405 HZ1 LYS A 42 8.389 18.685 4.774 1.00 0.00 H +ATOM 406 HZ2 LYS A 42 6.797 18.200 4.427 1.00 0.00 H +ATOM 407 HZ3 LYS A 42 7.233 18.611 6.017 1.00 0.00 H +ATOM 408 N GLN A 43 11.947 15.738 3.179 1.00 24.58 N +ATOM 409 H GLN A 43 11.360 16.469 2.729 1.00 0.00 H +ATOM 410 CA GLN A 43 13.111 16.146 3.945 1.00 24.71 C +ATOM 411 C GLN A 43 12.674 16.357 5.384 1.00 24.29 C +ATOM 412 O GLN A 43 11.727 17.099 5.647 1.00 24.27 O +ATOM 413 CB GLN A 43 13.716 17.432 3.369 1.00 25.34 C +ATOM 414 CG GLN A 43 14.838 18.038 4.210 1.00 25.70 C +ATOM 415 CD GLN A 43 14.330 19.013 5.261 1.00 26.06 C +ATOM 416 OE1 GLN A 43 13.589 19.946 4.945 1.00 28.12 O +ATOM 417 NE2 GLN A 43 14.721 18.802 6.513 1.00 26.00 N +ATOM 418 1HE2 GLN A 43 14.401 19.437 7.272 1.00 0.00 H +ATOM 419 2HE2 GLN A 43 15.347 18.002 6.734 1.00 0.00 H +ATOM 420 N VAL A 44 13.365 15.690 6.301 1.00 23.59 N +ATOM 421 H VAL A 44 14.097 15.024 5.983 1.00 0.00 H +ATOM 422 CA VAL A 44 13.144 15.849 7.734 1.00 24.00 C +ATOM 423 C VAL A 44 14.497 16.039 8.408 1.00 24.04 C +ATOM 424 O VAL A 44 15.527 16.110 7.732 1.00 24.12 O +ATOM 425 CB VAL A 44 12.391 14.637 8.339 1.00 23.97 C +ATOM 426 CG1 VAL A 44 11.000 14.518 7.729 1.00 24.03 C +ATOM 427 CG2 VAL A 44 13.169 13.342 8.146 1.00 23.77 C +ATOM 428 N VAL A 45 14.490 16.147 9.733 1.00 24.59 N +ATOM 429 H VAL A 45 13.577 16.224 10.225 1.00 0.00 H +ATOM 430 CA VAL A 45 15.715 16.161 10.519 1.00 25.03 C +ATOM 431 C VAL A 45 15.609 15.069 11.577 1.00 25.40 C +ATOM 432 O VAL A 45 14.627 15.010 12.314 1.00 26.18 O +ATOM 433 CB VAL A 45 15.953 17.528 11.191 1.00 25.32 C +ATOM 434 CG1 VAL A 45 17.279 17.526 11.942 1.00 26.00 C +ATOM 435 CG2 VAL A 45 15.925 18.642 10.151 1.00 25.31 C +ATOM 436 N ILE A 46 16.620 14.207 11.630 1.00 25.49 N +ATOM 437 H ILE A 46 17.439 14.365 11.009 1.00 0.00 H +ATOM 438 CA ILE A 46 16.634 13.049 12.519 1.00 25.88 C +ATOM 439 C ILE A 46 17.924 13.077 13.326 1.00 26.52 C +ATOM 440 O ILE A 46 19.018 12.964 12.766 1.00 26.30 O +ATOM 441 CB ILE A 46 16.537 11.728 11.722 1.00 25.17 C +ATOM 442 CG1 ILE A 46 15.250 11.717 10.890 1.00 25.02 C +ATOM 443 CG2 ILE A 46 16.583 10.525 12.658 1.00 25.03 C +ATOM 444 CD1 ILE A 46 15.128 10.556 9.925 1.00 24.88 C +ATOM 445 N ASP A 47 17.788 13.228 14.642 1.00 27.79 N +ATOM 446 H ASP A 47 16.831 13.262 15.048 1.00 0.00 H +ATOM 447 CA ASP A 47 18.939 13.347 15.536 1.00 28.95 C +ATOM 448 C ASP A 47 19.912 14.422 15.039 1.00 28.50 C +ATOM 449 O ASP A 47 21.126 14.216 15.007 1.00 29.06 O +ATOM 450 CB ASP A 47 19.637 11.991 15.687 1.00 29.84 C +ATOM 451 CG ASP A 47 18.684 10.893 16.135 1.00 31.15 C +ATOM 452 OD1 ASP A 47 17.836 11.159 17.014 1.00 32.60 O +ATOM 453 OD2 ASP A 47 18.767 9.766 15.600 1.00 31.12 O +ATOM 454 N GLY A 48 19.353 15.557 14.628 1.00 28.76 N +ATOM 455 H GLY A 48 18.315 15.621 14.601 1.00 0.00 H +ATOM 456 CA GLY A 48 20.137 16.716 14.214 1.00 28.75 C +ATOM 457 C GLY A 48 20.692 16.697 12.801 1.00 28.66 C +ATOM 458 O GLY A 48 21.353 17.650 12.390 1.00 29.20 O +ATOM 459 N GLU A 49 20.438 15.634 12.043 1.00 28.10 N +ATOM 460 H GLU A 49 19.858 14.858 12.421 1.00 0.00 H +ATOM 461 CA GLU A 49 20.965 15.548 10.688 1.00 27.97 C +ATOM 462 C GLU A 49 19.841 15.612 9.672 1.00 26.50 C +ATOM 463 O GLU A 49 18.879 14.846 9.744 1.00 25.74 O +ATOM 464 CB GLU A 49 21.773 14.269 10.483 1.00 29.10 C +ATOM 465 CG GLU A 49 22.369 14.165 9.086 1.00 29.98 C +ATOM 466 CD GLU A 49 23.268 12.960 8.916 1.00 31.09 C +ATOM 467 OE1 GLU A 49 22.854 12.013 8.226 1.00 30.82 O +ATOM 468 OE2 GLU A 49 24.384 12.954 9.480 1.00 32.75 O +ATOM 469 N THR A 50 19.984 16.526 8.719 1.00 24.75 N +ATOM 470 H THR A 50 20.792 17.179 8.764 1.00 0.00 H +ATOM 471 CA THR A 50 19.048 16.642 7.617 1.00 23.56 C +ATOM 472 C THR A 50 18.985 15.306 6.893 1.00 23.00 C +ATOM 473 O THR A 50 20.014 14.754 6.511 1.00 22.99 O +ATOM 474 CB THR A 50 19.487 17.748 6.638 1.00 22.94 C +ATOM 475 OG1 THR A 50 19.643 18.981 7.354 1.00 22.71 O +ATOM 476 HG1 THR A 50 19.925 19.692 6.726 1.00 0.00 H +ATOM 477 CG2 THR A 50 18.461 17.925 5.529 1.00 23.01 C +ATOM 478 N SER A 51 17.771 14.789 6.730 1.00 22.55 N +ATOM 479 H SER A 51 16.943 15.361 6.992 1.00 0.00 H +ATOM 480 CA SER A 51 17.561 13.451 6.198 1.00 22.83 C +ATOM 481 C SER A 51 16.485 13.486 5.137 1.00 22.79 C +ATOM 482 O SER A 51 15.385 13.970 5.386 1.00 22.47 O +ATOM 483 CB SER A 51 17.144 12.505 7.322 1.00 22.76 C +ATOM 484 OG SER A 51 18.166 12.416 8.302 1.00 22.56 O +ATOM 485 HG SER A 51 18.995 12.073 7.883 1.00 0.00 H +ATOM 486 N LEU A 52 16.807 12.984 3.951 1.00 23.26 N +ATOM 487 H LEU A 52 17.780 12.656 3.787 1.00 0.00 H +ATOM 488 CA LEU A 52 15.832 12.881 2.873 1.00 23.77 C +ATOM 489 C LEU A 52 15.363 11.442 2.764 1.00 23.32 C +ATOM 490 O LEU A 52 16.151 10.544 2.483 1.00 22.89 O +ATOM 491 CB LEU A 52 16.416 13.372 1.544 1.00 25.52 C +ATOM 492 CG LEU A 52 16.232 14.869 1.281 1.00 27.10 C +ATOM 493 CD1 LEU A 52 16.687 15.699 2.473 1.00 27.99 C +ATOM 494 CD2 LEU A 52 16.963 15.285 0.012 1.00 28.17 C +ATOM 495 N LEU A 53 14.076 11.234 3.009 1.00 23.45 N +ATOM 496 H LEU A 53 13.470 12.045 3.247 1.00 0.00 H +ATOM 497 CA LEU A 53 13.489 9.906 2.954 1.00 23.50 C +ATOM 498 C LEU A 53 12.723 9.739 1.654 1.00 23.54 C +ATOM 499 O LEU A 53 11.879 10.573 1.324 1.00 24.03 O +ATOM 500 CB LEU A 53 12.545 9.694 4.135 1.00 24.13 C +ATOM 501 CG LEU A 53 13.059 10.060 5.531 1.00 24.70 C +ATOM 502 CD1 LEU A 53 12.110 9.498 6.580 1.00 24.69 C +ATOM 503 CD2 LEU A 53 14.470 9.549 5.772 1.00 24.71 C +ATOM 504 N ASP A 54 13.033 8.676 0.916 1.00 22.69 N +ATOM 505 H ASP A 54 13.876 8.120 1.167 1.00 0.00 H +ATOM 506 CA ASP A 54 12.234 8.262 -0.232 1.00 22.87 C +ATOM 507 C ASP A 54 11.479 7.018 0.210 1.00 21.68 C +ATOM 508 O ASP A 54 12.086 6.039 0.629 1.00 21.84 O +ATOM 509 CB ASP A 54 13.119 7.958 -1.444 1.00 24.07 C +ATOM 510 CG ASP A 54 12.331 7.894 -2.748 1.00 25.73 C +ATOM 511 OD1 ASP A 54 11.273 8.549 -2.850 1.00 27.77 O +ATOM 512 OD2 ASP A 54 12.775 7.197 -3.681 1.00 27.03 O +ATOM 513 N ILE A 55 10.154 7.069 0.140 1.00 19.93 N +ATOM 514 H ILE A 55 9.704 7.867 -0.351 1.00 0.00 H +ATOM 515 CA ILE A 55 9.312 6.035 0.734 1.00 19.47 C +ATOM 516 C ILE A 55 8.413 5.408 -0.321 1.00 19.21 C +ATOM 517 O ILE A 55 7.558 6.095 -0.876 1.00 18.57 O +ATOM 518 CB ILE A 55 8.424 6.623 1.854 1.00 19.63 C +ATOM 519 CG1 ILE A 55 9.278 7.357 2.898 1.00 19.59 C +ATOM 520 CG2 ILE A 55 7.613 5.525 2.528 1.00 19.49 C +ATOM 521 CD1 ILE A 55 8.478 8.289 3.784 1.00 20.02 C +ATOM 522 N LEU A 56 8.607 4.117 -0.600 1.00 18.70 N +ATOM 523 H LEU A 56 9.433 3.628 -0.200 1.00 0.00 H +ATOM 524 CA LEU A 56 7.679 3.372 -1.460 1.00 18.66 C +ATOM 525 C LEU A 56 6.492 2.878 -0.645 1.00 18.50 C +ATOM 526 O LEU A 56 6.646 2.065 0.267 1.00 18.52 O +ATOM 527 CB LEU A 56 8.363 2.187 -2.148 1.00 18.74 C +ATOM 528 CG LEU A 56 7.462 1.260 -2.987 1.00 19.24 C +ATOM 529 CD1 LEU A 56 6.849 1.988 -4.172 1.00 19.60 C +ATOM 530 CD2 LEU A 56 8.252 0.056 -3.464 1.00 19.07 C +ATOM 531 N ASP A 57 5.310 3.379 -0.996 1.00 18.51 N +ATOM 532 H ASP A 57 5.285 4.096 -1.749 1.00 0.00 H +ATOM 533 CA ASP A 57 4.054 2.982 -0.387 1.00 18.54 C +ATOM 534 C ASP A 57 3.431 1.937 -1.310 1.00 18.53 C +ATOM 535 O ASP A 57 2.933 2.277 -2.383 1.00 19.02 O +ATOM 536 CB ASP A 57 3.158 4.219 -0.241 1.00 18.61 C +ATOM 537 CG ASP A 57 1.773 3.902 0.287 1.00 18.70 C +ATOM 538 OD1 ASP A 57 1.595 2.897 1.000 1.00 18.78 O +ATOM 539 OD2 ASP A 57 0.845 4.686 -0.014 1.00 19.18 O +ATOM 540 N THR A 58 3.501 0.669 -0.908 1.00 18.03 N +ATOM 541 H THR A 58 3.896 0.460 0.031 1.00 0.00 H +ATOM 542 CA THR A 58 3.040 -0.438 -1.745 1.00 17.83 C +ATOM 543 C THR A 58 1.518 -0.557 -1.765 1.00 18.58 C +ATOM 544 O THR A 58 0.839 -0.223 -0.793 1.00 18.29 O +ATOM 545 CB THR A 58 3.660 -1.787 -1.316 1.00 17.40 C +ATOM 546 OG1 THR A 58 3.345 -2.066 0.059 1.00 16.60 O +ATOM 547 HG1 THR A 58 3.709 -1.346 0.632 1.00 0.00 H +ATOM 548 CG2 THR A 58 5.170 -1.769 -1.506 1.00 17.41 C +ATOM 549 N ALA A 59 0.988 -1.033 -2.888 1.00 19.02 N +ATOM 550 H ALA A 59 1.618 -1.323 -3.663 1.00 0.00 H +ATOM 551 CA ALA A 59 -0.458 -1.159 -3.060 1.00 20.59 C +ATOM 552 C ALA A 59 -0.884 -2.240 -4.065 1.00 21.91 C +ATOM 553 O ALA A 59 -2.007 -2.734 -3.981 1.00 23.31 O +ATOM 554 CB ALA A 59 -1.052 0.187 -3.447 1.00 20.44 C +ATOM 555 N GLY A 60 -0.015 -2.591 -5.013 1.00 23.93 N +ATOM 556 H GLY A 60 0.906 -2.109 -5.056 1.00 0.00 H +ATOM 557 CA GLY A 60 -0.318 -3.637 -5.998 1.00 25.47 C +ATOM 558 C GLY A 60 -0.376 -5.039 -5.406 1.00 27.35 C +ATOM 559 O GLY A 60 0.236 -5.320 -4.373 1.00 25.64 O +ATOM 560 N GLN A 61 -1.106 -5.920 -6.085 1.00 30.45 N +ATOM 561 H GLN A 61 -1.491 -5.637 -7.009 1.00 0.00 H +ATOM 562 CA GLN A 61 -1.393 -7.268 -5.595 1.00 33.45 C +ATOM 563 C GLN A 61 -0.528 -8.361 -6.225 1.00 34.94 C +ATOM 564 O GLN A 61 -0.560 -9.502 -5.767 1.00 34.60 O +ATOM 565 CB GLN A 61 -2.860 -7.613 -5.874 1.00 35.55 C +ATOM 566 CG GLN A 61 -3.867 -6.756 -5.127 1.00 37.60 C +ATOM 567 CD GLN A 61 -5.305 -7.072 -5.499 1.00 40.22 C +ATOM 568 OE1 GLN A 61 -6.204 -6.256 -5.285 1.00 43.57 O +ATOM 569 NE2 GLN A 61 -5.533 -8.259 -6.052 1.00 40.91 N +ATOM 570 1HE2 GLN A 61 -6.500 -8.530 -6.322 1.00 0.00 H +ATOM 571 2HE2 GLN A 61 -4.744 -8.917 -6.215 1.00 0.00 H +ATOM 572 N GLU A 62 0.232 -8.025 -7.265 1.00 37.27 N +ATOM 573 H GLU A 62 0.318 -7.022 -7.528 1.00 0.00 H +ATOM 574 CA GLU A 62 0.952 -9.035 -8.049 1.00 39.32 C +ATOM 575 C GLU A 62 2.229 -9.522 -7.356 1.00 39.65 C +ATOM 576 O GLU A 62 2.907 -8.760 -6.658 1.00 38.05 O +ATOM 577 CB GLU A 62 1.297 -8.495 -9.443 1.00 41.33 C +ATOM 578 CG GLU A 62 0.107 -7.988 -10.253 1.00 42.63 C +ATOM 579 CD GLU A 62 -0.681 -9.093 -10.940 1.00 44.52 C +ATOM 580 OE1 GLU A 62 -1.354 -8.793 -11.949 1.00 46.06 O +ATOM 581 OE2 GLU A 62 -0.636 -10.256 -10.482 1.00 46.25 O +ATOM 582 N GLU A 63 2.545 -10.800 -7.567 1.00 40.22 N +ATOM 583 H GLU A 63 1.911 -11.379 -8.154 1.00 0.00 H +ATOM 584 CA GLU A 63 3.745 -11.424 -7.008 1.00 42.22 C +ATOM 585 C GLU A 63 5.021 -10.811 -7.576 1.00 41.95 C +ATOM 586 O GLU A 63 6.006 -10.636 -6.852 1.00 43.08 O +ATOM 587 CB GLU A 63 3.737 -12.930 -7.285 1.00 43.84 C +ATOM 588 CG GLU A 63 4.887 -13.689 -6.634 1.00 45.00 C +ATOM 589 CD GLU A 63 4.851 -15.178 -6.920 1.00 46.35 C +ATOM 590 OE1 GLU A 63 5.272 -15.956 -6.039 1.00 47.58 O +ATOM 591 OE2 GLU A 63 4.407 -15.572 -8.022 1.00 46.52 O +ATOM 592 N TYR A 64 4.996 -10.506 -8.872 1.00 41.02 N +ATOM 593 H TYR A 64 4.145 -10.736 -9.423 1.00 0.00 H +ATOM 594 CA TYR A 64 6.116 -9.862 -9.548 1.00 41.61 C +ATOM 595 C TYR A 64 5.642 -8.604 -10.266 1.00 38.21 C +ATOM 596 O TYR A 64 4.825 -8.672 -11.184 1.00 39.34 O +ATOM 597 CB TYR A 64 6.769 -10.830 -10.539 1.00 43.69 C +ATOM 598 CG TYR A 64 7.190 -12.136 -9.899 1.00 46.26 C +ATOM 599 CD1 TYR A 64 8.235 -12.174 -8.978 1.00 47.30 C +ATOM 600 CD2 TYR A 64 6.536 -13.331 -10.203 1.00 47.35 C +ATOM 601 CE1 TYR A 64 8.623 -13.363 -8.381 1.00 49.03 C +ATOM 602 CE2 TYR A 64 6.918 -14.526 -9.611 1.00 49.04 C +ATOM 603 CZ TYR A 64 7.961 -14.537 -8.701 1.00 49.67 C +ATOM 604 OH TYR A 64 8.348 -15.719 -8.107 1.00 51.43 O +ATOM 605 HH TYR A 64 9.102 -15.545 -7.489 1.00 0.00 H +ATOM 606 N SER A 65 6.151 -7.458 -9.819 1.00 34.11 N +ATOM 607 H SER A 65 6.787 -7.489 -8.997 1.00 0.00 H +ATOM 608 CA SER A 65 5.864 -6.161 -10.422 1.00 31.37 C +ATOM 609 C SER A 65 7.207 -5.459 -10.603 1.00 28.59 C +ATOM 610 O SER A 65 7.839 -5.076 -9.621 1.00 27.91 O +ATOM 611 CB SER A 65 4.942 -5.354 -9.508 1.00 30.99 C +ATOM 612 OG SER A 65 4.519 -4.161 -10.135 1.00 30.89 O +ATOM 613 HG SER A 65 5.309 -3.607 -10.356 1.00 0.00 H +ATOM 614 N ALA A 66 7.650 -5.317 -11.853 1.00 26.27 N +ATOM 615 H ALA A 66 6.979 -5.411 -12.642 1.00 0.00 H +ATOM 616 CA ALA A 66 9.063 -5.031 -12.143 1.00 25.10 C +ATOM 617 C ALA A 66 9.643 -3.814 -11.424 1.00 24.13 C +ATOM 618 O ALA A 66 10.679 -3.925 -10.772 1.00 22.79 O +ATOM 619 CB ALA A 66 9.290 -4.911 -13.647 1.00 25.20 C +ATOM 620 N MET A 67 8.991 -2.659 -11.547 1.00 24.09 N +ATOM 621 H MET A 67 8.110 -2.626 -12.099 1.00 0.00 H +ATOM 622 CA MET A 67 9.495 -1.430 -10.916 1.00 24.75 C +ATOM 623 C MET A 67 9.506 -1.549 -9.394 1.00 23.48 C +ATOM 624 O MET A 67 10.487 -1.187 -8.753 1.00 23.01 O +ATOM 625 CB MET A 67 8.678 -0.197 -11.332 1.00 27.29 C +ATOM 626 CG MET A 67 9.159 0.486 -12.606 1.00 29.52 C +ATOM 627 SD MET A 67 8.953 2.283 -12.567 1.00 32.42 S +ATOM 628 CE MET A 67 7.218 2.429 -12.128 1.00 33.02 C +ATOM 629 N ARG A 68 8.416 -2.056 -8.824 1.00 22.74 N +ATOM 630 H ARG A 68 7.596 -2.297 -9.417 1.00 0.00 H +ATOM 631 CA ARG A 68 8.346 -2.282 -7.378 1.00 22.82 C +ATOM 632 C ARG A 68 9.486 -3.173 -6.896 1.00 22.79 C +ATOM 633 O ARG A 68 10.164 -2.860 -5.918 1.00 22.37 O +ATOM 634 CB ARG A 68 7.013 -2.930 -7.005 1.00 23.27 C +ATOM 635 CG ARG A 68 6.776 -3.077 -5.506 1.00 23.86 C +ATOM 636 CD ARG A 68 5.659 -4.068 -5.233 1.00 24.73 C +ATOM 637 NE ARG A 68 5.998 -5.399 -5.736 1.00 25.82 N +ATOM 638 HE ARG A 68 6.983 -5.566 -6.024 1.00 0.00 H +ATOM 639 CZ ARG A 68 5.144 -6.415 -5.855 1.00 27.26 C +ATOM 640 NH1 ARG A 68 3.861 -6.285 -5.510 1.00 27.23 N +ATOM 641 1HH1 ARG A 68 3.511 -5.378 -5.140 1.00 0.00 H +ATOM 642 2HH1 ARG A 68 3.211 -7.091 -5.611 1.00 0.00 H +ATOM 643 NH2 ARG A 68 5.582 -7.577 -6.330 1.00 28.57 N +ATOM 644 1HH2 ARG A 68 6.580 -7.684 -6.603 1.00 0.00 H +ATOM 645 2HH2 ARG A 68 4.927 -8.379 -6.428 1.00 0.00 H +ATOM 646 N ASP A 69 9.696 -4.287 -7.588 1.00 22.57 N +ATOM 647 H ASP A 69 9.156 -4.457 -8.460 1.00 0.00 H +ATOM 648 CA ASP A 69 10.675 -5.278 -7.142 1.00 23.01 C +ATOM 649 C ASP A 69 12.100 -4.750 -7.253 1.00 22.10 C +ATOM 650 O ASP A 69 12.935 -5.040 -6.398 1.00 21.34 O +ATOM 651 CB ASP A 69 10.501 -6.584 -7.917 1.00 24.15 C +ATOM 652 CG ASP A 69 9.157 -7.247 -7.639 1.00 25.75 C +ATOM 653 OD1 ASP A 69 8.575 -7.002 -6.561 1.00 26.19 O +ATOM 654 OD2 ASP A 69 8.675 -8.005 -8.501 1.00 28.23 O +ATOM 655 N GLN A 70 12.375 -3.957 -8.290 1.00 21.75 N +ATOM 656 H GLN A 70 11.645 -3.782 -9.009 1.00 0.00 H +ATOM 657 CA GLN A 70 13.693 -3.328 -8.430 1.00 21.93 C +ATOM 658 C GLN A 70 13.910 -2.281 -7.327 1.00 21.97 C +ATOM 659 O GLN A 70 15.013 -2.151 -6.810 1.00 21.91 O +ATOM 660 CB GLN A 70 13.893 -2.746 -9.845 1.00 22.41 C +ATOM 661 CG GLN A 70 14.012 -3.829 -10.929 1.00 22.81 C +ATOM 662 CD GLN A 70 14.517 -3.338 -12.287 1.00 22.99 C +ATOM 663 OE1 GLN A 70 14.654 -2.144 -12.531 1.00 22.09 O +ATOM 664 NE2 GLN A 70 14.800 -4.282 -13.183 1.00 23.99 N +ATOM 665 1HE2 GLN A 70 15.150 -4.016 -14.126 1.00 0.00 H +ATOM 666 2HE2 GLN A 70 14.671 -5.285 -12.940 1.00 0.00 H +ATOM 667 N TYR A 71 12.854 -1.557 -6.949 1.00 21.59 N +ATOM 668 H TYR A 71 11.960 -1.652 -7.472 1.00 0.00 H +ATOM 669 CA TYR A 71 12.924 -0.629 -5.811 1.00 22.28 C +ATOM 670 C TYR A 71 13.227 -1.390 -4.523 1.00 22.72 C +ATOM 671 O TYR A 71 14.147 -1.038 -3.784 1.00 22.52 O +ATOM 672 CB TYR A 71 11.605 0.142 -5.654 1.00 22.25 C +ATOM 673 CG TYR A 71 11.672 1.331 -4.706 1.00 22.55 C +ATOM 674 CD1 TYR A 71 11.788 1.152 -3.324 1.00 22.51 C +ATOM 675 CD2 TYR A 71 11.603 2.635 -5.191 1.00 22.84 C +ATOM 676 CE1 TYR A 71 11.847 2.238 -2.464 1.00 22.74 C +ATOM 677 CE2 TYR A 71 11.651 3.725 -4.334 1.00 23.18 C +ATOM 678 CZ TYR A 71 11.774 3.520 -2.974 1.00 23.22 C +ATOM 679 OH TYR A 71 11.821 4.602 -2.123 1.00 24.68 O +ATOM 680 HH TYR A 71 12.599 5.169 -2.355 1.00 0.00 H +ATOM 681 N MET A 72 12.457 -2.438 -4.263 1.00 23.25 N +ATOM 682 H MET A 72 11.731 -2.721 -4.952 1.00 0.00 H +ATOM 683 CA MET A 72 12.608 -3.204 -3.027 1.00 24.44 C +ATOM 684 C MET A 72 13.942 -3.930 -2.948 1.00 24.68 C +ATOM 685 O MET A 72 14.519 -4.039 -1.873 1.00 24.07 O +ATOM 686 CB MET A 72 11.455 -4.185 -2.869 1.00 26.12 C +ATOM 687 CG MET A 72 10.143 -3.472 -2.592 1.00 27.62 C +ATOM 688 SD MET A 72 8.808 -4.569 -2.099 1.00 29.97 S +ATOM 689 CE MET A 72 8.784 -5.692 -3.493 1.00 30.18 C +ATOM 690 N ARG A 73 14.436 -4.402 -4.088 1.00 25.29 N +ATOM 691 H ARG A 73 13.860 -4.336 -4.951 1.00 0.00 H +ATOM 692 CA ARG A 73 15.765 -5.012 -4.168 1.00 26.65 C +ATOM 693 C ARG A 73 16.863 -4.090 -3.632 1.00 25.88 C +ATOM 694 O ARG A 73 17.828 -4.556 -3.019 1.00 26.24 O +ATOM 695 CB ARG A 73 16.066 -5.381 -5.621 1.00 29.13 C +ATOM 696 CG ARG A 73 17.217 -6.352 -5.827 1.00 31.81 C +ATOM 697 CD ARG A 73 17.240 -6.830 -7.273 1.00 33.68 C +ATOM 698 NE ARG A 73 15.893 -7.203 -7.717 1.00 35.84 N +ATOM 699 HE ARG A 73 15.249 -7.595 -7.001 1.00 0.00 H +ATOM 700 CZ ARG A 73 15.421 -7.083 -8.960 1.00 37.15 C +ATOM 701 NH1 ARG A 73 16.181 -6.615 -9.953 1.00 38.44 N +ATOM 702 1HH1 ARG A 73 17.165 -6.334 -9.767 1.00 0.00 H +ATOM 703 2HH1 ARG A 73 15.789 -6.531 -10.913 1.00 0.00 H +ATOM 704 NH2 ARG A 73 14.168 -7.449 -9.213 1.00 37.20 N +ATOM 705 1HH2 ARG A 73 13.571 -7.822 -8.448 1.00 0.00 H +ATOM 706 2HH2 ARG A 73 13.785 -7.362 -10.176 1.00 0.00 H +ATOM 707 N THR A 74 16.707 -2.787 -3.864 1.00 24.74 N +ATOM 708 H THR A 74 15.863 -2.468 -4.381 1.00 0.00 H +ATOM 709 CA THR A 74 17.677 -1.791 -3.420 1.00 24.52 C +ATOM 710 C THR A 74 17.195 -0.976 -2.213 1.00 23.64 C +ATOM 711 O THR A 74 17.828 0.008 -1.837 1.00 23.72 O +ATOM 712 CB THR A 74 18.018 -0.825 -4.568 1.00 24.75 C +ATOM 713 OG1 THR A 74 16.812 -0.234 -5.066 1.00 25.18 O +ATOM 714 HG1 THR A 74 16.210 -0.946 -5.400 1.00 0.00 H +ATOM 715 CG2 THR A 74 18.716 -1.567 -5.688 1.00 24.79 C +ATOM 716 N GLY A 75 16.080 -1.383 -1.611 1.00 22.75 N +ATOM 717 H GLY A 75 15.566 -2.201 -1.995 1.00 0.00 H +ATOM 718 CA GLY A 75 15.561 -0.711 -0.427 1.00 22.43 C +ATOM 719 C GLY A 75 16.482 -0.921 0.759 1.00 22.41 C +ATOM 720 O GLY A 75 17.010 -2.017 0.957 1.00 21.81 O +ATOM 721 N GLU A 76 16.673 0.136 1.543 1.00 21.78 N +ATOM 722 H GLU A 76 16.162 1.017 1.332 1.00 0.00 H +ATOM 723 CA GLU A 76 17.578 0.101 2.693 1.00 21.94 C +ATOM 724 C GLU A 76 16.876 -0.301 3.987 1.00 21.35 C +ATOM 725 O GLU A 76 17.518 -0.772 4.922 1.00 21.86 O +ATOM 726 CB GLU A 76 18.238 1.461 2.870 1.00 22.64 C +ATOM 727 CG GLU A 76 19.186 1.819 1.741 1.00 23.47 C +ATOM 728 CD GLU A 76 19.793 3.192 1.932 1.00 24.84 C +ATOM 729 OE1 GLU A 76 19.092 4.191 1.682 1.00 25.30 O +ATOM 730 OE2 GLU A 76 20.972 3.270 2.337 1.00 26.92 O +ATOM 731 N GLY A 77 15.564 -0.104 4.047 1.00 20.31 N +ATOM 732 H GLY A 77 15.074 0.317 3.232 1.00 0.00 H +ATOM 733 CA GLY A 77 14.798 -0.467 5.233 1.00 19.91 C +ATOM 734 C GLY A 77 13.331 -0.629 4.911 1.00 18.90 C +ATOM 735 O GLY A 77 12.825 0.005 3.987 1.00 18.87 O +ATOM 736 N PHE A 78 12.653 -1.473 5.683 1.00 18.47 N +ATOM 737 H PHE A 78 13.143 -1.923 6.482 1.00 0.00 H +ATOM 738 CA PHE A 78 11.254 -1.791 5.454 1.00 18.37 C +ATOM 739 C PHE A 78 10.443 -1.622 6.729 1.00 17.99 C +ATOM 740 O PHE A 78 10.852 -2.082 7.792 1.00 17.67 O +ATOM 741 CB PHE A 78 11.115 -3.236 4.975 1.00 18.84 C +ATOM 742 CG PHE A 78 11.746 -3.498 3.637 1.00 19.08 C +ATOM 743 CD1 PHE A 78 13.125 -3.591 3.509 1.00 19.49 C +ATOM 744 CD2 PHE A 78 10.958 -3.667 2.505 1.00 19.54 C +ATOM 745 CE1 PHE A 78 13.707 -3.830 2.274 1.00 19.97 C +ATOM 746 CE2 PHE A 78 11.536 -3.903 1.268 1.00 19.52 C +ATOM 747 CZ PHE A 78 12.911 -3.983 1.155 1.00 19.77 C +ATOM 748 N LEU A 79 9.288 -0.973 6.615 1.00 17.55 N +ATOM 749 H LEU A 79 9.094 -0.432 5.748 1.00 0.00 H +ATOM 750 CA LEU A 79 8.288 -1.000 7.673 1.00 17.72 C +ATOM 751 C LEU A 79 7.325 -2.139 7.373 1.00 17.82 C +ATOM 752 O LEU A 79 6.787 -2.212 6.269 1.00 17.08 O +ATOM 753 CB LEU A 79 7.511 0.316 7.743 1.00 17.97 C +ATOM 754 CG LEU A 79 8.246 1.595 8.155 1.00 18.29 C +ATOM 755 CD1 LEU A 79 7.229 2.710 8.340 1.00 18.22 C +ATOM 756 CD2 LEU A 79 9.056 1.418 9.432 1.00 18.47 C +ATOM 757 N LEU A 80 7.133 -3.028 8.348 1.00 18.01 N +ATOM 758 H LEU A 80 7.704 -2.947 9.213 1.00 0.00 H +ATOM 759 CA LEU A 80 6.151 -4.116 8.255 1.00 18.35 C +ATOM 760 C LEU A 80 4.924 -3.697 9.047 1.00 17.85 C +ATOM 761 O LEU A 80 4.935 -3.753 10.277 1.00 17.28 O +ATOM 762 CB LEU A 80 6.704 -5.408 8.855 1.00 19.43 C +ATOM 763 CG LEU A 80 8.110 -5.849 8.467 1.00 20.21 C +ATOM 764 CD1 LEU A 80 8.511 -7.061 9.294 1.00 20.51 C +ATOM 765 CD2 LEU A 80 8.188 -6.156 6.988 1.00 20.89 C +ATOM 766 N VAL A 81 3.876 -3.270 8.350 1.00 17.57 N +ATOM 767 H VAL A 81 3.875 -3.377 7.316 1.00 0.00 H +ATOM 768 CA VAL A 81 2.726 -2.654 9.005 1.00 17.14 C +ATOM 769 C VAL A 81 1.555 -3.630 9.114 1.00 17.31 C +ATOM 770 O VAL A 81 1.152 -4.256 8.126 1.00 16.81 O +ATOM 771 CB VAL A 81 2.246 -1.388 8.254 1.00 17.44 C +ATOM 772 CG1 VAL A 81 1.167 -0.667 9.054 1.00 17.65 C +ATOM 773 CG2 VAL A 81 3.417 -0.449 7.969 1.00 17.82 C +ATOM 774 N PHE A 82 1.023 -3.766 10.321 1.00 16.96 N +ATOM 775 H PHE A 82 1.539 -3.401 11.147 1.00 0.00 H +ATOM 776 CA PHE A 82 -0.268 -4.415 10.519 1.00 17.48 C +ATOM 777 C PHE A 82 -1.184 -3.451 11.264 1.00 17.73 C +ATOM 778 O PHE A 82 -0.748 -2.390 11.723 1.00 17.67 O +ATOM 779 CB PHE A 82 -0.123 -5.751 11.272 1.00 17.50 C +ATOM 780 CG PHE A 82 0.294 -5.607 12.708 1.00 17.61 C +ATOM 781 CD1 PHE A 82 1.633 -5.476 13.044 1.00 17.70 C +ATOM 782 CD2 PHE A 82 -0.648 -5.621 13.727 1.00 17.80 C +ATOM 783 CE1 PHE A 82 2.019 -5.334 14.366 1.00 17.93 C +ATOM 784 CE2 PHE A 82 -0.268 -5.481 15.048 1.00 17.98 C +ATOM 785 CZ PHE A 82 1.070 -5.344 15.370 1.00 18.08 C +ATOM 786 N ALA A 83 -2.460 -3.807 11.357 1.00 17.95 N +ATOM 787 H ALA A 83 -2.783 -4.665 10.866 1.00 0.00 H +ATOM 788 CA ALA A 83 -3.419 -3.029 12.128 1.00 18.32 C +ATOM 789 C ALA A 83 -3.796 -3.819 13.370 1.00 18.76 C +ATOM 790 O ALA A 83 -4.044 -5.022 13.299 1.00 18.70 O +ATOM 791 CB ALA A 83 -4.646 -2.722 11.293 1.00 18.24 C +ATOM 792 N ILE A 84 -3.827 -3.138 14.513 1.00 19.43 N +ATOM 793 H ILE A 84 -3.704 -2.106 14.489 1.00 0.00 H +ATOM 794 CA ILE A 84 -4.030 -3.803 15.808 1.00 20.24 C +ATOM 795 C ILE A 84 -5.454 -4.336 16.012 1.00 20.27 C +ATOM 796 O ILE A 84 -5.705 -5.092 16.959 1.00 20.14 O +ATOM 797 CB ILE A 84 -3.622 -2.887 16.995 1.00 20.56 C +ATOM 798 CG1 ILE A 84 -4.483 -1.615 17.063 1.00 21.61 C +ATOM 799 CG2 ILE A 84 -2.145 -2.533 16.918 1.00 21.00 C +ATOM 800 CD1 ILE A 84 -5.457 -1.600 18.216 1.00 22.34 C +ATOM 801 N ASN A 85 -6.368 -3.948 15.122 1.00 20.60 N +ATOM 802 H ASN A 85 -6.089 -3.257 14.396 1.00 0.00 H +ATOM 803 CA ASN A 85 -7.748 -4.447 15.115 1.00 20.81 C +ATOM 804 C ASN A 85 -8.016 -5.494 14.029 1.00 21.34 C +ATOM 805 O ASN A 85 -9.173 -5.867 13.802 1.00 21.66 O +ATOM 806 CB ASN A 85 -8.721 -3.277 14.929 1.00 20.99 C +ATOM 807 CG ASN A 85 -8.660 -2.684 13.536 1.00 21.17 C +ATOM 808 OD1 ASN A 85 -7.607 -2.687 12.894 1.00 21.25 O +ATOM 809 ND2 ASN A 85 -9.792 -2.167 13.059 1.00 21.15 N +ATOM 810 1HD2 ASN A 85 -9.811 -1.744 12.109 1.00 0.00 H +ATOM 811 2HD2 ASN A 85 -10.657 -2.187 13.637 1.00 0.00 H +ATOM 812 N ASN A 86 -6.960 -5.953 13.360 1.00 21.00 N +ATOM 813 H ASN A 86 -6.006 -5.632 13.620 1.00 0.00 H +ATOM 814 CA ASN A 86 -7.133 -6.916 12.249 1.00 21.96 C +ATOM 815 C ASN A 86 -6.136 -8.065 12.399 1.00 22.05 C +ATOM 816 O ASN A 86 -5.036 -7.921 11.966 1.00 21.36 O +ATOM 817 CB ASN A 86 -6.903 -6.221 10.913 1.00 22.11 C +ATOM 818 CG ASN A 86 -7.254 -7.110 9.746 1.00 23.13 C +ATOM 819 OD1 ASN A 86 -6.662 -8.146 9.580 1.00 22.18 O +ATOM 820 ND2 ASN A 86 -8.247 -6.714 8.968 1.00 24.44 N +ATOM 821 1HD2 ASN A 86 -8.550 -7.307 8.169 1.00 0.00 H +ATOM 822 2HD2 ASN A 86 -8.725 -5.810 9.155 1.00 0.00 H +ATOM 823 N THR A 87 -6.571 -9.182 12.958 1.00 22.57 N +ATOM 824 H THR A 87 -7.575 -9.258 13.220 1.00 0.00 H +ATOM 825 CA THR A 87 -5.674 -10.323 13.221 1.00 23.15 C +ATOM 826 C THR A 87 -5.044 -10.868 11.939 1.00 22.79 C +ATOM 827 O THR A 87 -3.895 -11.242 11.962 1.00 21.58 O +ATOM 828 CB THR A 87 -6.418 -11.430 13.964 1.00 24.10 C +ATOM 829 OG1 THR A 87 -6.889 -10.855 15.175 1.00 25.21 O +ATOM 830 HG1 THR A 87 -7.493 -10.099 14.967 1.00 0.00 H +ATOM 831 CG2 THR A 87 -5.495 -12.575 14.280 1.00 24.66 C +ATOM 832 N LYS A 88 -5.805 -10.895 10.860 1.00 22.78 N +ATOM 833 H LYS A 88 -6.791 -10.568 10.914 1.00 0.00 H +ATOM 834 CA LYS A 88 -5.263 -11.387 9.577 1.00 23.61 C +ATOM 835 C LYS A 88 -4.072 -10.523 9.141 1.00 22.11 C +ATOM 836 O LYS A 88 -3.107 -11.065 8.687 1.00 21.75 O +ATOM 837 CB LYS A 88 -6.349 -11.379 8.507 1.00 25.12 C +ATOM 838 CG LYS A 88 -5.897 -11.909 7.158 1.00 27.25 C +ATOM 839 CD LYS A 88 -5.044 -13.134 7.307 1.00 29.10 C +ATOM 840 CE LYS A 88 -5.116 -14.112 6.162 1.00 30.86 C +ATOM 841 NZ LYS A 88 -5.104 -13.420 4.863 1.00 32.17 N +ATOM 842 HZ1 LYS A 88 -5.923 -12.781 4.804 1.00 0.00 H +ATOM 843 HZ2 LYS A 88 -4.226 -12.870 4.773 1.00 0.00 H +ATOM 844 HZ3 LYS A 88 -5.155 -14.122 4.097 1.00 0.00 H +ATOM 845 N SER A 89 -4.131 -9.209 9.334 1.00 21.15 N +ATOM 846 H SER A 89 -4.975 -8.785 9.770 1.00 0.00 H +ATOM 847 CA SER A 89 -2.993 -8.347 8.927 1.00 20.84 C +ATOM 848 C SER A 89 -1.741 -8.728 9.714 1.00 20.62 C +ATOM 849 O SER A 89 -0.690 -8.672 9.154 1.00 20.50 O +ATOM 850 CB SER A 89 -3.295 -6.884 9.024 1.00 20.60 C +ATOM 851 OG SER A 89 -3.418 -6.461 10.356 1.00 19.94 O +ATOM 852 HG SER A 89 -4.154 -6.959 10.793 1.00 0.00 H +ATOM 853 N PHE A 90 -1.900 -9.068 10.990 1.00 20.38 N +ATOM 854 H PHE A 90 -2.850 -9.038 11.412 1.00 0.00 H +ATOM 855 CA PHE A 90 -0.751 -9.487 11.817 1.00 20.34 C +ATOM 856 C PHE A 90 -0.235 -10.854 11.362 1.00 21.36 C +ATOM 857 O PHE A 90 0.929 -11.029 11.258 1.00 21.25 O +ATOM 858 CB PHE A 90 -1.131 -9.522 13.287 1.00 20.20 C +ATOM 859 CG PHE A 90 0.044 -9.865 14.153 1.00 19.87 C +ATOM 860 CD1 PHE A 90 0.999 -8.918 14.445 1.00 19.98 C +ATOM 861 CD2 PHE A 90 0.233 -11.148 14.606 1.00 20.03 C +ATOM 862 CE1 PHE A 90 2.092 -9.224 15.224 1.00 19.95 C +ATOM 863 CE2 PHE A 90 1.325 -11.456 15.386 1.00 20.18 C +ATOM 864 CZ PHE A 90 2.246 -10.496 15.691 1.00 20.27 C +ATOM 865 N GLU A 91 -1.142 -11.772 11.026 1.00 22.92 N +ATOM 866 H GLU A 91 -2.153 -11.545 11.113 1.00 0.00 H +ATOM 867 CA GLU A 91 -0.738 -13.113 10.530 1.00 24.34 C +ATOM 868 C GLU A 91 0.045 -13.005 9.211 1.00 24.04 C +ATOM 869 O GLU A 91 0.873 -13.850 8.981 1.00 23.93 O +ATOM 870 CB GLU A 91 -1.932 -14.054 10.453 1.00 26.47 C +ATOM 871 CG GLU A 91 -2.553 -14.229 11.811 1.00 28.56 C +ATOM 872 CD GLU A 91 -3.882 -14.952 11.909 1.00 30.84 C +ATOM 873 OE1 GLU A 91 -4.583 -15.050 10.907 1.00 33.02 O +ATOM 874 OE2 GLU A 91 -4.199 -15.389 13.005 1.00 33.63 O +ATOM 875 N ASP A 92 -0.262 -12.016 8.380 1.00 23.25 N +ATOM 876 H ASP A 92 -1.034 -11.366 8.630 1.00 0.00 H +ATOM 877 CA ASP A 92 0.462 -11.816 7.114 1.00 23.03 C +ATOM 878 C ASP A 92 1.887 -11.302 7.347 1.00 21.76 C +ATOM 879 O ASP A 92 2.640 -11.427 6.444 1.00 21.53 O +ATOM 880 CB ASP A 92 -0.237 -10.740 6.287 1.00 23.98 C +ATOM 881 CG ASP A 92 -1.486 -11.188 5.562 1.00 25.09 C +ATOM 882 OD1 ASP A 92 -1.720 -12.361 5.535 1.00 26.35 O +ATOM 883 OD2 ASP A 92 -2.147 -10.348 4.993 1.00 25.99 O +ATOM 884 N ILE A 93 2.197 -10.737 8.510 1.00 20.95 N +ATOM 885 H ILE A 93 1.513 -10.750 9.293 1.00 0.00 H +ATOM 886 CA ILE A 93 3.503 -10.095 8.689 1.00 20.83 C +ATOM 887 C ILE A 93 4.669 -11.031 8.355 1.00 21.49 C +ATOM 888 O ILE A 93 5.590 -10.638 7.636 1.00 21.76 O +ATOM 889 CB ILE A 93 3.679 -9.518 10.115 1.00 20.18 C +ATOM 890 CG1 ILE A 93 2.762 -8.301 10.335 1.00 20.14 C +ATOM 891 CG2 ILE A 93 5.135 -9.142 10.368 1.00 19.80 C +ATOM 892 CD1 ILE A 93 3.133 -7.054 9.547 1.00 19.79 C +ATOM 893 N HIS A 94 4.639 -12.259 8.865 1.00 22.19 N +ATOM 894 H HIS A 94 3.828 -12.562 9.441 1.00 0.00 H +ATOM 895 CA HIS A 94 5.747 -13.187 8.617 1.00 22.98 C +ATOM 896 C HIS A 94 5.877 -13.553 7.134 1.00 23.20 C +ATOM 897 O HIS A 94 6.973 -13.848 6.666 1.00 23.92 O +ATOM 898 CB HIS A 94 5.655 -14.435 9.506 1.00 23.08 C +ATOM 899 CG HIS A 94 4.607 -15.416 9.088 1.00 23.68 C +ATOM 900 ND1 HIS A 94 3.284 -15.292 9.452 1.00 24.12 N +ATOM 901 CD2 HIS A 94 4.693 -16.555 8.362 1.00 24.25 C +ATOM 902 CE1 HIS A 94 2.598 -16.307 8.959 1.00 24.19 C +ATOM 903 NE2 HIS A 94 3.428 -17.088 8.295 1.00 24.77 N +ATOM 904 N HIS A 95 4.768 -13.514 6.399 1.00 23.53 N +ATOM 905 H HIS A 95 3.855 -13.337 6.865 1.00 0.00 H +ATOM 906 CA HIS A 95 4.803 -13.714 4.952 1.00 24.42 C +ATOM 907 C HIS A 95 5.463 -12.529 4.241 1.00 24.05 C +ATOM 908 O HIS A 95 6.257 -12.722 3.323 1.00 23.49 O +ATOM 909 CB HIS A 95 3.397 -13.957 4.400 1.00 25.59 C +ATOM 910 CG HIS A 95 2.772 -15.231 4.881 1.00 26.88 C +ATOM 911 ND1 HIS A 95 3.295 -16.474 4.589 1.00 28.70 N +ATOM 912 CD2 HIS A 95 1.664 -15.454 5.625 1.00 27.94 C +ATOM 913 CE1 HIS A 95 2.536 -17.408 5.136 1.00 28.76 C +ATOM 914 NE2 HIS A 95 1.541 -16.816 5.772 1.00 28.83 N +ATOM 915 N TYR A 96 5.141 -11.307 4.663 1.00 23.58 N +ATOM 916 H TYR A 96 4.405 -11.194 5.389 1.00 0.00 H +ATOM 917 CA TYR A 96 5.809 -10.117 4.120 1.00 23.81 C +ATOM 918 C TYR A 96 7.313 -10.132 4.406 1.00 24.74 C +ATOM 919 O TYR A 96 8.121 -9.775 3.550 1.00 24.82 O +ATOM 920 CB TYR A 96 5.149 -8.825 4.634 1.00 23.56 C +ATOM 921 CG TYR A 96 3.891 -8.509 3.867 1.00 23.02 C +ATOM 922 CD1 TYR A 96 3.956 -7.910 2.613 1.00 22.77 C +ATOM 923 CD2 TYR A 96 2.639 -8.855 4.363 1.00 22.95 C +ATOM 924 CE1 TYR A 96 2.814 -7.645 1.888 1.00 22.89 C +ATOM 925 CE2 TYR A 96 1.487 -8.591 3.641 1.00 23.05 C +ATOM 926 CZ TYR A 96 1.583 -7.987 2.402 1.00 22.94 C +ATOM 927 OH TYR A 96 0.450 -7.726 1.676 1.00 23.41 O +ATOM 928 HH TYR A 96 -0.026 -8.575 1.493 1.00 0.00 H +ATOM 929 N ARG A 97 7.680 -10.564 5.607 1.00 26.27 N +ATOM 930 H ARG A 97 6.947 -10.820 6.299 1.00 0.00 H +ATOM 931 CA ARG A 97 9.083 -10.689 5.980 1.00 28.24 C +ATOM 932 C ARG A 97 9.788 -11.694 5.054 1.00 28.48 C +ATOM 933 O ARG A 97 10.880 -11.423 4.557 1.00 28.06 O +ATOM 934 CB ARG A 97 9.194 -11.096 7.455 1.00 29.71 C +ATOM 935 CG ARG A 97 10.507 -10.737 8.135 1.00 32.03 C +ATOM 936 CD ARG A 97 11.341 -11.970 8.404 1.00 33.99 C +ATOM 937 NE ARG A 97 12.526 -11.689 9.211 1.00 35.90 N +ATOM 938 HE ARG A 97 12.674 -10.712 9.536 1.00 0.00 H +ATOM 939 CZ ARG A 97 13.429 -12.606 9.556 1.00 38.86 C +ATOM 940 NH1 ARG A 97 14.477 -12.262 10.293 1.00 40.07 N +ATOM 941 1HH1 ARG A 97 14.594 -11.276 10.602 1.00 0.00 H +ATOM 942 2HH1 ARG A 97 15.181 -12.978 10.562 1.00 0.00 H +ATOM 943 NH2 ARG A 97 13.293 -13.872 9.167 1.00 40.23 N +ATOM 944 1HH2 ARG A 97 12.476 -14.153 8.588 1.00 0.00 H +ATOM 945 2HH2 ARG A 97 14.004 -14.580 9.442 1.00 0.00 H +ATOM 946 N GLU A 98 9.144 -12.835 4.805 1.00 29.98 N +ATOM 947 H GLU A 98 8.231 -13.007 5.272 1.00 0.00 H +ATOM 948 CA GLU A 98 9.678 -13.860 3.893 1.00 31.15 C +ATOM 949 C GLU A 98 9.899 -13.327 2.475 1.00 31.23 C +ATOM 950 O GLU A 98 10.938 -13.589 1.861 1.00 31.27 O +ATOM 951 CB GLU A 98 8.735 -15.067 3.832 1.00 33.11 C +ATOM 952 CG GLU A 98 8.750 -15.939 5.080 1.00 35.19 C +ATOM 953 CD GLU A 98 7.517 -16.826 5.213 1.00 36.98 C +ATOM 954 OE1 GLU A 98 6.646 -16.813 4.314 1.00 38.35 O +ATOM 955 OE2 GLU A 98 7.418 -17.546 6.229 1.00 39.00 O +ATOM 956 N GLN A 99 8.919 -12.586 1.961 1.00 30.81 N +ATOM 957 H GLN A 99 8.072 -12.400 2.536 1.00 0.00 H +ATOM 958 CA GLN A 99 8.999 -12.026 0.610 1.00 31.17 C +ATOM 959 C GLN A 99 10.110 -10.985 0.476 1.00 31.03 C +ATOM 960 O GLN A 99 10.759 -10.912 -0.562 1.00 30.69 O +ATOM 961 CB GLN A 99 7.653 -11.431 0.185 1.00 31.86 C +ATOM 962 CG GLN A 99 6.555 -12.466 -0.013 1.00 32.83 C +ATOM 963 CD GLN A 99 6.831 -13.411 -1.174 1.00 33.58 C +ATOM 964 OE1 GLN A 99 7.157 -12.977 -2.278 1.00 35.20 O +ATOM 965 NE2 GLN A 99 6.689 -14.709 -0.930 1.00 34.41 N +ATOM 966 1HE2 GLN A 99 6.855 -15.402 -1.688 1.00 0.00 H +ATOM 967 2HE2 GLN A 99 6.412 -15.032 0.019 1.00 0.00 H +ATOM 968 N ILE A 100 10.336 -10.196 1.525 1.00 31.04 N +ATOM 969 H ILE A 100 9.737 -10.293 2.369 1.00 0.00 H +ATOM 970 CA ILE A 100 11.407 -9.194 1.522 1.00 31.38 C +ATOM 971 C ILE A 100 12.779 -9.862 1.457 1.00 33.80 C +ATOM 972 O ILE A 100 13.614 -9.488 0.631 1.00 33.01 O +ATOM 973 CB ILE A 100 11.347 -8.273 2.761 1.00 30.29 C +ATOM 974 CG1 ILE A 100 10.105 -7.376 2.701 1.00 29.62 C +ATOM 975 CG2 ILE A 100 12.601 -7.401 2.853 1.00 30.12 C +ATOM 976 CD1 ILE A 100 9.743 -6.736 4.024 1.00 29.18 C +ATOM 977 N LYS A 101 12.983 -10.858 2.319 1.00 36.63 N +ATOM 978 H LYS A 101 12.228 -11.117 2.985 1.00 0.00 H +ATOM 979 CA LYS A 101 14.266 -11.607 2.349 1.00 39.15 C +ATOM 980 C LYS A 101 14.506 -12.224 0.968 1.00 40.35 C +ATOM 981 O LYS A 101 15.657 -12.247 0.529 1.00 41.25 O +ATOM 982 CB LYS A 101 14.238 -12.656 3.461 1.00 40.30 C +ATOM 983 CG LYS A 101 14.364 -12.110 4.877 1.00 41.83 C +ATOM 984 CD LYS A 101 15.355 -10.974 5.012 1.00 43.33 C +ATOM 985 CE LYS A 101 16.155 -11.038 6.298 1.00 44.73 C +ATOM 986 NZ LYS A 101 16.135 -9.754 7.036 1.00 45.30 N +ATOM 987 HZ1 LYS A 101 16.542 -9.006 6.439 1.00 0.00 H +ATOM 988 HZ2 LYS A 101 15.153 -9.510 7.278 1.00 0.00 H +ATOM 989 HZ3 LYS A 101 16.695 -9.848 7.907 1.00 0.00 H +ATOM 990 N ARG A 102 13.438 -12.683 0.317 1.00 41.84 N +ATOM 991 H ARG A 102 12.511 -12.620 0.783 1.00 0.00 H +ATOM 992 CA ARG A 102 13.504 -13.271 -1.019 1.00 44.24 C +ATOM 993 C ARG A 102 14.020 -12.279 -2.070 1.00 44.81 C +ATOM 994 O ARG A 102 14.803 -12.656 -2.942 1.00 45.32 O +ATOM 995 CB ARG A 102 12.123 -13.801 -1.419 1.00 46.09 C +ATOM 996 CG ARG A 102 12.125 -14.825 -2.544 1.00 48.27 C +ATOM 997 CD ARG A 102 10.967 -15.804 -2.393 1.00 50.32 C +ATOM 998 NE ARG A 102 11.088 -16.601 -1.169 1.00 52.18 N +ATOM 999 HE ARG A 102 11.978 -16.529 -0.636 1.00 0.00 H +ATOM 1000 CZ ARG A 102 10.146 -17.412 -0.684 1.00 53.90 C +ATOM 1001 NH1 ARG A 102 8.979 -17.558 -1.308 1.00 54.24 N +ATOM 1002 1HH1 ARG A 102 8.791 -17.036 -2.187 1.00 0.00 H +ATOM 1003 2HH1 ARG A 102 8.256 -18.194 -0.916 1.00 0.00 H +ATOM 1004 NH2 ARG A 102 10.374 -18.085 0.441 1.00 54.25 N +ATOM 1005 1HH2 ARG A 102 11.282 -17.977 0.937 1.00 0.00 H +ATOM 1006 2HH2 ARG A 102 9.644 -18.719 0.825 1.00 0.00 H +ATOM 1007 N VAL A 103 13.592 -11.018 -1.983 1.00 44.42 N +ATOM 1008 H VAL A 103 12.924 -10.760 -1.229 1.00 0.00 H +ATOM 1009 CA VAL A 103 14.043 -9.983 -2.930 1.00 44.18 C +ATOM 1010 C VAL A 103 15.424 -9.438 -2.551 1.00 43.56 C +ATOM 1011 O VAL A 103 16.189 -9.026 -3.423 1.00 44.79 O +ATOM 1012 CB VAL A 103 13.047 -8.803 -3.036 1.00 44.62 C +ATOM 1013 CG1 VAL A 103 13.391 -7.914 -4.228 1.00 44.96 C +ATOM 1014 CG2 VAL A 103 11.621 -9.310 -3.171 1.00 44.78 C +ATOM 1015 N LYS A 104 15.733 -9.423 -1.257 1.00 42.58 N +ATOM 1016 H LYS A 104 15.016 -9.718 -0.564 1.00 0.00 H +ATOM 1017 CA LYS A 104 17.049 -9.005 -0.779 1.00 42.37 C +ATOM 1018 C LYS A 104 17.984 -10.211 -0.710 1.00 42.80 C +ATOM 1019 O LYS A 104 19.119 -10.109 -0.242 1.00 44.06 O +ATOM 1020 CB LYS A 104 16.936 -8.338 0.596 1.00 41.46 C +ATOM 1021 CG LYS A 104 16.063 -7.088 0.623 1.00 40.99 C +ATOM 1022 CD LYS A 104 16.725 -5.895 -0.056 1.00 40.61 C +ATOM 1023 CE LYS A 104 17.754 -5.226 0.839 1.00 40.43 C +ATOM 1024 NZ LYS A 104 18.514 -4.166 0.120 1.00 40.08 N +ATOM 1025 HZ1 LYS A 104 19.012 -4.587 -0.690 1.00 0.00 H +ATOM 1026 HZ2 LYS A 104 17.854 -3.437 -0.218 1.00 0.00 H +ATOM 1027 HZ3 LYS A 104 19.205 -3.736 0.768 1.00 0.00 H +ATOM 1028 N ASP A 108 20.781 -9.688 6.236 1.00 42.37 N +ATOM 1029 HN1 ASP A 108 21.198 -10.530 6.681 1.00 0.00 H +ATOM 1030 HN2 ASP A 108 19.884 -9.945 5.778 1.00 0.00 H +ATOM 1031 HN3 ASP A 108 21.438 -9.308 5.525 1.00 0.00 H +ATOM 1032 CA ASP A 108 20.532 -8.676 7.254 1.00 41.61 C +ATOM 1033 C ASP A 108 19.919 -7.443 6.590 1.00 39.08 C +ATOM 1034 O ASP A 108 20.591 -6.737 5.834 1.00 41.10 O +ATOM 1035 CB ASP A 108 21.839 -8.315 7.974 1.00 43.28 C +ATOM 1036 CG ASP A 108 21.610 -7.563 9.277 1.00 44.88 C +ATOM 1037 OD1 ASP A 108 20.687 -7.939 10.031 1.00 46.70 O +ATOM 1038 OD2 ASP A 108 22.364 -6.603 9.555 1.00 46.04 O +ATOM 1039 N VAL A 109 18.636 -7.205 6.855 1.00 34.27 N +ATOM 1040 H VAL A 109 18.140 -7.826 7.526 1.00 0.00 H +ATOM 1041 CA VAL A 109 17.899 -6.103 6.238 1.00 31.13 C +ATOM 1042 C VAL A 109 17.164 -5.327 7.325 1.00 27.68 C +ATOM 1043 O VAL A 109 16.336 -5.899 8.024 1.00 27.53 O +ATOM 1044 CB VAL A 109 16.869 -6.622 5.214 1.00 31.61 C +ATOM 1045 CG1 VAL A 109 16.120 -5.461 4.563 1.00 31.72 C +ATOM 1046 CG2 VAL A 109 17.553 -7.485 4.162 1.00 31.98 C +ATOM 1047 N PRO A 110 17.466 -4.027 7.482 1.00 25.26 N +ATOM 1048 CA PRO A 110 16.755 -3.241 8.489 1.00 23.55 C +ATOM 1049 C PRO A 110 15.242 -3.268 8.295 1.00 22.26 C +ATOM 1050 O PRO A 110 14.751 -3.012 7.194 1.00 20.72 O +ATOM 1051 CB PRO A 110 17.305 -1.828 8.281 1.00 24.52 C +ATOM 1052 CG PRO A 110 18.676 -2.050 7.751 1.00 24.89 C +ATOM 1053 CD PRO A 110 18.572 -3.263 6.877 1.00 25.16 C +ATOM 1054 N MET A 111 14.521 -3.611 9.358 1.00 21.18 N +ATOM 1055 H MET A 111 15.013 -3.910 10.224 1.00 0.00 H +ATOM 1056 CA MET A 111 13.061 -3.582 9.351 1.00 20.54 C +ATOM 1057 C MET A 111 12.555 -3.099 10.696 1.00 19.57 C +ATOM 1058 O MET A 111 13.245 -3.231 11.704 1.00 19.26 O +ATOM 1059 CB MET A 111 12.486 -4.972 9.079 1.00 21.55 C +ATOM 1060 CG MET A 111 12.990 -5.638 7.812 1.00 22.30 C +ATOM 1061 SD MET A 111 12.115 -7.178 7.517 1.00 24.27 S +ATOM 1062 CE MET A 111 13.128 -7.917 6.237 1.00 24.50 C +ATOM 1063 N VAL A 112 11.347 -2.540 10.699 1.00 18.25 N +ATOM 1064 H VAL A 112 10.886 -2.340 9.788 1.00 0.00 H +ATOM 1065 CA VAL A 112 10.646 -2.198 11.929 1.00 18.07 C +ATOM 1066 C VAL A 112 9.228 -2.736 11.815 1.00 17.42 C +ATOM 1067 O VAL A 112 8.568 -2.550 10.791 1.00 17.14 O +ATOM 1068 CB VAL A 112 10.622 -0.675 12.170 1.00 18.08 C +ATOM 1069 CG1 VAL A 112 9.721 -0.317 13.347 1.00 18.37 C +ATOM 1070 CG2 VAL A 112 12.038 -0.158 12.395 1.00 18.29 C +ATOM 1071 N LEU A 113 8.777 -3.418 12.859 1.00 16.81 N +ATOM 1072 H LEU A 113 9.425 -3.626 13.645 1.00 0.00 H +ATOM 1073 CA LEU A 113 7.402 -3.883 12.936 1.00 16.72 C +ATOM 1074 C LEU A 113 6.524 -2.743 13.440 1.00 16.42 C +ATOM 1075 O LEU A 113 6.826 -2.128 14.466 1.00 16.81 O +ATOM 1076 CB LEU A 113 7.297 -5.074 13.882 1.00 16.74 C +ATOM 1077 CG LEU A 113 5.905 -5.703 13.989 1.00 16.89 C +ATOM 1078 CD1 LEU A 113 5.484 -6.281 12.647 1.00 17.38 C +ATOM 1079 CD2 LEU A 113 5.882 -6.783 15.062 1.00 17.34 C +ATOM 1080 N VAL A 114 5.431 -2.470 12.732 1.00 16.40 N +ATOM 1081 H VAL A 114 5.177 -3.087 11.935 1.00 0.00 H +ATOM 1082 CA VAL A 114 4.577 -1.324 13.046 1.00 16.23 C +ATOM 1083 C VAL A 114 3.155 -1.793 13.327 1.00 16.41 C +ATOM 1084 O VAL A 114 2.511 -2.386 12.460 1.00 16.69 O +ATOM 1085 CB VAL A 114 4.570 -0.294 11.891 1.00 16.28 C +ATOM 1086 CG1 VAL A 114 3.661 0.882 12.213 1.00 16.65 C +ATOM 1087 CG2 VAL A 114 5.984 0.183 11.598 1.00 16.55 C +ATOM 1088 N GLY A 115 2.683 -1.546 14.548 1.00 16.40 N +ATOM 1089 H GLY A 115 3.324 -1.148 15.263 1.00 0.00 H +ATOM 1090 CA GLY A 115 1.296 -1.815 14.916 1.00 16.72 C +ATOM 1091 C GLY A 115 0.472 -0.547 14.790 1.00 16.95 C +ATOM 1092 O GLY A 115 0.480 0.291 15.693 1.00 16.68 O +ATOM 1093 N ASN A 116 -0.231 -0.397 13.666 1.00 17.02 N +ATOM 1094 H ASN A 116 -0.236 -1.167 12.967 1.00 0.00 H +ATOM 1095 CA ASN A 116 -0.996 0.821 13.388 1.00 17.33 C +ATOM 1096 C ASN A 116 -2.445 0.739 13.884 1.00 17.59 C +ATOM 1097 O ASN A 116 -2.897 -0.326 14.304 1.00 17.74 O +ATOM 1098 CB ASN A 116 -0.952 1.141 11.887 1.00 17.26 C +ATOM 1099 CG ASN A 116 -1.409 2.557 11.575 1.00 17.65 C +ATOM 1100 OD1 ASN A 116 -1.070 3.507 12.282 1.00 16.71 O +ATOM 1101 ND2 ASN A 116 -2.199 2.701 10.521 1.00 17.43 N +ATOM 1102 1HD2 ASN A 116 -2.557 3.643 10.264 1.00 0.00 H +ATOM 1103 2HD2 ASN A 116 -2.461 1.872 9.950 1.00 0.00 H +ATOM 1104 N LYS A 117 -3.144 1.879 13.836 1.00 18.25 N +ATOM 1105 H LYS A 117 -2.679 2.715 13.428 1.00 0.00 H +ATOM 1106 CA LYS A 117 -4.525 2.032 14.320 1.00 18.62 C +ATOM 1107 C LYS A 117 -4.611 1.881 15.841 1.00 18.71 C +ATOM 1108 O LYS A 117 -5.628 1.443 16.378 1.00 19.13 O +ATOM 1109 CB LYS A 117 -5.491 1.069 13.611 1.00 18.98 C +ATOM 1110 CG LYS A 117 -5.369 1.066 12.092 1.00 19.18 C +ATOM 1111 CD LYS A 117 -6.645 0.570 11.429 1.00 19.51 C +ATOM 1112 CE LYS A 117 -6.516 0.568 9.916 1.00 19.93 C +ATOM 1113 NZ LYS A 117 -7.797 0.216 9.233 1.00 20.37 N +ATOM 1114 HZ1 LYS A 117 -8.097 -0.734 9.531 1.00 0.00 H +ATOM 1115 HZ2 LYS A 117 -8.528 0.909 9.492 1.00 0.00 H +ATOM 1116 HZ3 LYS A 117 -7.654 0.229 8.203 1.00 0.00 H +ATOM 1117 N SER A 118 -3.552 2.290 16.533 1.00 18.72 N +ATOM 1118 H SER A 118 -2.746 2.706 16.024 1.00 0.00 H +ATOM 1119 CA SER A 118 -3.487 2.171 17.992 1.00 19.54 C +ATOM 1120 C SER A 118 -4.511 3.052 18.713 1.00 19.86 C +ATOM 1121 O SER A 118 -4.727 2.903 19.919 1.00 20.30 O +ATOM 1122 CB SER A 118 -2.076 2.496 18.481 1.00 19.69 C +ATOM 1123 OG SER A 118 -1.154 1.545 17.976 1.00 20.74 O +ATOM 1124 HG SER A 118 -1.408 0.641 18.291 1.00 0.00 H +ATOM 1125 N ASP A 119 -5.122 3.976 17.978 1.00 19.78 N +ATOM 1126 H ASP A 119 -4.814 4.118 16.995 1.00 0.00 H +ATOM 1127 CA ASP A 119 -6.214 4.803 18.502 1.00 20.58 C +ATOM 1128 C ASP A 119 -7.532 4.041 18.675 1.00 21.60 C +ATOM 1129 O ASP A 119 -8.391 4.469 19.449 1.00 22.11 O +ATOM 1130 CB ASP A 119 -6.460 5.983 17.565 1.00 20.27 C +ATOM 1131 CG ASP A 119 -6.793 5.535 16.167 1.00 20.68 C +ATOM 1132 OD1 ASP A 119 -5.852 5.136 15.445 1.00 20.45 O +ATOM 1133 OD2 ASP A 119 -7.987 5.553 15.793 1.00 20.70 O +ATOM 1134 N LEU A 120 -7.709 2.943 17.941 1.00 22.45 N +ATOM 1135 H LEU A 120 -6.941 2.618 17.319 1.00 0.00 H +ATOM 1136 CA LEU A 120 -8.966 2.181 17.991 1.00 23.26 C +ATOM 1137 C LEU A 120 -9.077 1.323 19.251 1.00 24.28 C +ATOM 1138 O LEU A 120 -8.131 0.621 19.609 1.00 24.38 O +ATOM 1139 CB LEU A 120 -9.103 1.280 16.762 1.00 23.52 C +ATOM 1140 CG LEU A 120 -9.213 1.967 15.400 1.00 23.64 C +ATOM 1141 CD1 LEU A 120 -9.390 0.913 14.313 1.00 23.41 C +ATOM 1142 CD2 LEU A 120 -10.360 2.966 15.380 1.00 23.80 C +ATOM 1143 N PRO A 121 -10.245 1.363 19.921 1.00 25.34 N +ATOM 1144 CA PRO A 121 -10.444 0.532 21.105 1.00 26.15 C +ATOM 1145 C PRO A 121 -10.675 -0.944 20.775 1.00 26.31 C +ATOM 1146 O PRO A 121 -10.463 -1.799 21.636 1.00 27.08 O +ATOM 1147 CB PRO A 121 -11.685 1.145 21.755 1.00 26.26 C +ATOM 1148 CG PRO A 121 -12.444 1.739 20.627 1.00 26.21 C +ATOM 1149 CD PRO A 121 -11.409 2.227 19.653 1.00 26.33 C +ATOM 1150 N SER A 122 -11.083 -1.235 19.539 1.00 26.01 N +ATOM 1151 H SER A 122 -11.162 -0.462 18.848 1.00 0.00 H +ATOM 1152 CA SER A 122 -11.426 -2.595 19.110 1.00 26.01 C +ATOM 1153 C SER A 122 -10.191 -3.453 18.787 1.00 25.40 C +ATOM 1154 O SER A 122 -10.102 -4.067 17.723 1.00 25.06 O +ATOM 1155 CB SER A 122 -12.368 -2.526 17.898 1.00 26.56 C +ATOM 1156 OG SER A 122 -11.843 -1.675 16.888 1.00 27.43 O +ATOM 1157 HG SER A 122 -12.469 -1.650 16.121 1.00 0.00 H +ATOM 1158 N ARG A 123 -9.257 -3.513 19.731 1.00 24.63 N +ATOM 1159 H ARG A 123 -9.414 -3.008 20.627 1.00 0.00 H +ATOM 1160 CA ARG A 123 -8.019 -4.263 19.553 1.00 24.66 C +ATOM 1161 C ARG A 123 -8.275 -5.768 19.472 1.00 24.67 C +ATOM 1162 O ARG A 123 -9.043 -6.321 20.261 1.00 25.86 O +ATOM 1163 CB ARG A 123 -7.061 -3.958 20.709 1.00 24.76 C +ATOM 1164 CG ARG A 123 -5.772 -4.767 20.706 1.00 24.77 C +ATOM 1165 CD ARG A 123 -4.906 -4.401 21.895 1.00 25.46 C +ATOM 1166 NE ARG A 123 -4.363 -3.050 21.775 1.00 25.45 N +ATOM 1167 HE ARG A 123 -4.898 -2.277 22.221 1.00 0.00 H +ATOM 1168 CZ ARG A 123 -3.236 -2.730 21.139 1.00 25.56 C +ATOM 1169 NH1 ARG A 123 -2.848 -1.460 21.103 1.00 26.15 N +ATOM 1170 1HH1 ARG A 123 -3.422 -0.728 21.568 1.00 0.00 H +ATOM 1171 2HH1 ARG A 123 -1.971 -1.198 20.610 1.00 0.00 H +ATOM 1172 NH2 ARG A 123 -2.492 -3.658 20.537 1.00 25.20 N +ATOM 1173 1HH2 ARG A 123 -2.787 -4.655 20.558 1.00 0.00 H +ATOM 1174 2HH2 ARG A 123 -1.616 -3.385 20.047 1.00 0.00 H +ATOM 1175 N THR A 124 -7.639 -6.420 18.503 1.00 23.82 N +ATOM 1176 H THR A 124 -7.109 -5.873 17.794 1.00 0.00 H +ATOM 1177 CA THR A 124 -7.658 -7.879 18.399 1.00 23.99 C +ATOM 1178 C THR A 124 -6.262 -8.495 18.480 1.00 23.52 C +ATOM 1179 O THR A 124 -6.136 -9.700 18.677 1.00 24.52 O +ATOM 1180 CB THR A 124 -8.309 -8.343 17.085 1.00 24.46 C +ATOM 1181 OG1 THR A 124 -7.566 -7.825 15.974 1.00 24.77 O +ATOM 1182 HG1 THR A 124 -7.986 -8.124 15.129 1.00 0.00 H +ATOM 1183 CG2 THR A 124 -9.758 -7.874 17.009 1.00 24.84 C +ATOM 1184 N VAL A 125 -5.224 -7.676 18.306 1.00 22.41 N +ATOM 1185 H VAL A 125 -5.407 -6.672 18.107 1.00 0.00 H +ATOM 1186 CA VAL A 125 -3.843 -8.134 18.384 1.00 22.10 C +ATOM 1187 C VAL A 125 -3.174 -7.480 19.587 1.00 21.84 C +ATOM 1188 O VAL A 125 -3.016 -6.259 19.638 1.00 21.83 O +ATOM 1189 CB VAL A 125 -3.056 -7.782 17.111 1.00 22.15 C +ATOM 1190 CG1 VAL A 125 -1.631 -8.309 17.205 1.00 21.55 C +ATOM 1191 CG2 VAL A 125 -3.763 -8.340 15.881 1.00 22.31 C +ATOM 1192 N ASP A 126 -2.780 -8.309 20.548 1.00 21.94 N +ATOM 1193 H ASP A 126 -2.918 -9.331 20.415 1.00 0.00 H +ATOM 1194 CA ASP A 126 -2.161 -7.838 21.782 1.00 22.06 C +ATOM 1195 C ASP A 126 -0.740 -7.353 21.512 1.00 21.55 C +ATOM 1196 O ASP A 126 0.013 -7.989 20.779 1.00 21.36 O +ATOM 1197 CB ASP A 126 -2.137 -8.966 22.818 1.00 22.43 C +ATOM 1198 CG ASP A 126 -1.922 -8.465 24.231 1.00 23.14 C +ATOM 1199 OD1 ASP A 126 -0.822 -7.958 24.536 1.00 23.40 O +ATOM 1200 OD2 ASP A 126 -2.855 -8.605 25.047 1.00 23.90 O +ATOM 1201 N THR A 127 -0.381 -6.225 22.117 1.00 21.57 N +ATOM 1202 H THR A 127 -1.093 -5.706 22.670 1.00 0.00 H +ATOM 1203 CA THR A 127 0.980 -5.685 22.035 1.00 21.78 C +ATOM 1204 C THR A 127 2.042 -6.749 22.306 1.00 21.29 C +ATOM 1205 O THR A 127 3.083 -6.777 21.649 1.00 20.33 O +ATOM 1206 CB THR A 127 1.146 -4.513 23.032 1.00 22.22 C +ATOM 1207 OG1 THR A 127 0.475 -3.364 22.508 1.00 22.90 O +ATOM 1208 HG1 THR A 127 0.576 -2.608 23.139 1.00 0.00 H +ATOM 1209 CG2 THR A 127 2.610 -4.165 23.278 1.00 22.77 C +ATOM 1210 N LYS A 128 1.771 -7.623 23.269 1.00 21.18 N +ATOM 1211 H LYS A 128 0.847 -7.582 23.744 1.00 0.00 H +ATOM 1212 CA LYS A 128 2.733 -8.636 23.677 1.00 21.35 C +ATOM 1213 C LYS A 128 2.991 -9.662 22.563 1.00 20.77 C +ATOM 1214 O LYS A 128 4.112 -10.140 22.418 1.00 20.59 O +ATOM 1215 CB LYS A 128 2.276 -9.325 24.970 1.00 22.17 C +ATOM 1216 CG LYS A 128 2.181 -8.396 26.179 1.00 23.07 C +ATOM 1217 CD LYS A 128 1.423 -9.051 27.327 1.00 24.23 C +ATOM 1218 CE LYS A 128 1.145 -8.065 28.454 1.00 25.22 C +ATOM 1219 NZ LYS A 128 0.207 -8.619 29.474 1.00 26.14 N +ATOM 1220 HZ1 LYS A 128 -0.699 -8.853 29.020 1.00 0.00 H +ATOM 1221 HZ2 LYS A 128 0.619 -9.478 29.891 1.00 0.00 H +ATOM 1222 HZ3 LYS A 128 0.050 -7.911 30.219 1.00 0.00 H +ATOM 1223 N GLN A 129 1.966 -9.978 21.770 1.00 20.62 N +ATOM 1224 H GLN A 129 1.023 -9.588 21.972 1.00 0.00 H +ATOM 1225 CA GLN A 129 2.149 -10.866 20.619 1.00 20.55 C +ATOM 1226 C GLN A 129 3.055 -10.207 19.577 1.00 20.10 C +ATOM 1227 O GLN A 129 3.971 -10.839 19.046 1.00 19.82 O +ATOM 1228 CB GLN A 129 0.811 -11.248 19.981 1.00 21.28 C +ATOM 1229 CG GLN A 129 0.963 -12.337 18.928 1.00 22.49 C +ATOM 1230 CD GLN A 129 -0.336 -12.754 18.269 1.00 22.79 C +ATOM 1231 OE1 GLN A 129 -1.408 -12.222 18.559 1.00 23.37 O +ATOM 1232 NE2 GLN A 129 -0.242 -13.723 17.365 1.00 22.92 N +ATOM 1233 1HE2 GLN A 129 -1.094 -14.059 16.873 1.00 0.00 H +ATOM 1234 2HE2 GLN A 129 0.684 -14.145 17.150 1.00 0.00 H +ATOM 1235 N ALA A 130 2.806 -8.933 19.299 1.00 19.55 N +ATOM 1236 H ALA A 130 1.993 -8.464 19.748 1.00 0.00 H +ATOM 1237 CA ALA A 130 3.648 -8.175 18.377 1.00 20.17 C +ATOM 1238 C ALA A 130 5.087 -8.099 18.887 1.00 20.14 C +ATOM 1239 O ALA A 130 6.033 -8.219 18.114 1.00 19.85 O +ATOM 1240 CB ALA A 130 3.077 -6.781 18.153 1.00 20.28 C +ATOM 1241 N GLN A 131 5.246 -7.936 20.198 1.00 20.38 N +ATOM 1242 H GLN A 131 4.407 -7.834 20.804 1.00 0.00 H +ATOM 1243 CA GLN A 131 6.575 -7.898 20.804 1.00 21.34 C +ATOM 1244 C GLN A 131 7.336 -9.215 20.665 1.00 20.75 C +ATOM 1245 O GLN A 131 8.541 -9.200 20.407 1.00 20.66 O +ATOM 1246 CB GLN A 131 6.479 -7.481 22.270 1.00 22.60 C +ATOM 1247 CG GLN A 131 6.221 -5.991 22.420 1.00 24.22 C +ATOM 1248 CD GLN A 131 5.875 -5.569 23.832 1.00 25.99 C +ATOM 1249 OE1 GLN A 131 5.439 -6.376 24.658 1.00 26.72 O +ATOM 1250 NE2 GLN A 131 6.061 -4.281 24.114 1.00 28.16 N +ATOM 1251 1HE2 GLN A 131 5.836 -3.919 25.063 1.00 0.00 H +ATOM 1252 2HE2 GLN A 131 6.431 -3.637 23.386 1.00 0.00 H +ATOM 1253 N ASP A 132 6.639 -10.339 20.843 1.00 20.57 N +ATOM 1254 H ASP A 132 5.649 -10.271 21.155 1.00 0.00 H +ATOM 1255 CA ASP A 132 7.218 -11.669 20.614 1.00 20.36 C +ATOM 1256 C ASP A 132 7.751 -11.781 19.189 1.00 20.10 C +ATOM 1257 O ASP A 132 8.872 -12.243 18.971 1.00 19.44 O +ATOM 1258 CB ASP A 132 6.175 -12.782 20.819 1.00 21.11 C +ATOM 1259 CG ASP A 132 5.896 -13.097 22.283 1.00 21.68 C +ATOM 1260 OD1 ASP A 132 6.567 -12.550 23.185 1.00 21.40 O +ATOM 1261 OD2 ASP A 132 4.981 -13.920 22.521 1.00 22.57 O +ATOM 1262 N LEU A 133 6.944 -11.363 18.217 1.00 19.49 N +ATOM 1263 H LEU A 133 6.037 -10.916 18.460 1.00 0.00 H +ATOM 1264 CA LEU A 133 7.314 -11.523 16.812 1.00 19.74 C +ATOM 1265 C LEU A 133 8.520 -10.655 16.463 1.00 19.78 C +ATOM 1266 O LEU A 133 9.474 -11.136 15.858 1.00 20.37 O +ATOM 1267 CB LEU A 133 6.132 -11.208 15.888 1.00 19.75 C +ATOM 1268 CG LEU A 133 6.349 -11.529 14.402 1.00 19.97 C +ATOM 1269 CD1 LEU A 133 6.607 -13.012 14.193 1.00 20.13 C +ATOM 1270 CD2 LEU A 133 5.160 -11.069 13.571 1.00 20.12 C +ATOM 1271 N ALA A 134 8.481 -9.382 16.855 1.00 20.12 N +ATOM 1272 H ALA A 134 7.634 -9.025 17.342 1.00 0.00 H +ATOM 1273 CA ALA A 134 9.605 -8.476 16.614 1.00 19.81 C +ATOM 1274 C ALA A 134 10.895 -9.020 17.226 1.00 20.41 C +ATOM 1275 O ALA A 134 11.947 -9.000 16.587 1.00 19.55 O +ATOM 1276 CB ALA A 134 9.301 -7.089 17.160 1.00 20.02 C +ATOM 1277 N ARG A 135 10.811 -9.506 18.462 1.00 20.82 N +ATOM 1278 H ARG A 135 9.904 -9.459 18.970 1.00 0.00 H +ATOM 1279 CA ARG A 135 11.973 -10.106 19.119 1.00 21.79 C +ATOM 1280 C ARG A 135 12.523 -11.302 18.328 1.00 21.61 C +ATOM 1281 O ARG A 135 13.739 -11.433 18.184 1.00 21.62 O +ATOM 1282 CB ARG A 135 11.642 -10.528 20.553 1.00 23.04 C +ATOM 1283 CG ARG A 135 12.841 -11.088 21.308 1.00 24.61 C +ATOM 1284 CD ARG A 135 12.479 -11.538 22.709 1.00 25.88 C +ATOM 1285 NE ARG A 135 12.155 -10.417 23.589 1.00 26.75 N +ATOM 1286 HE ARG A 135 11.152 -10.257 23.811 1.00 0.00 H +ATOM 1287 CZ ARG A 135 13.044 -9.584 24.130 1.00 27.44 C +ATOM 1288 NH1 ARG A 135 14.350 -9.708 23.885 1.00 28.03 N +ATOM 1289 1HH1 ARG A 135 14.692 -10.466 23.261 1.00 0.00 H +ATOM 1290 2HH1 ARG A 135 15.025 -9.046 24.318 1.00 0.00 H +ATOM 1291 NH2 ARG A 135 12.620 -8.608 24.927 1.00 28.27 N +ATOM 1292 1HH2 ARG A 135 11.604 -8.501 25.123 1.00 0.00 H +ATOM 1293 2HH2 ARG A 135 13.304 -7.952 25.355 1.00 0.00 H +ATOM 1294 N SER A 136 11.639 -12.148 17.799 1.00 21.93 N +ATOM 1295 H SER A 136 10.623 -11.976 17.938 1.00 0.00 H +ATOM 1296 CA SER A 136 12.072 -13.321 17.023 1.00 22.29 C +ATOM 1297 C SER A 136 12.907 -12.918 15.804 1.00 22.46 C +ATOM 1298 O SER A 136 13.826 -13.643 15.404 1.00 23.41 O +ATOM 1299 CB SER A 136 10.878 -14.188 16.601 1.00 22.83 C +ATOM 1300 OG SER A 136 10.150 -13.613 15.530 1.00 23.70 O +ATOM 1301 HG SER A 136 9.805 -12.727 15.805 1.00 0.00 H +ATOM 1302 N TYR A 137 12.597 -11.758 15.228 1.00 21.67 N +ATOM 1303 H TYR A 137 11.790 -11.214 15.595 1.00 0.00 H +ATOM 1304 CA TYR A 137 13.355 -11.224 14.095 1.00 21.75 C +ATOM 1305 C TYR A 137 14.525 -10.328 14.502 1.00 21.48 C +ATOM 1306 O TYR A 137 15.330 -9.946 13.655 1.00 20.93 O +ATOM 1307 CB TYR A 137 12.435 -10.416 13.177 1.00 22.48 C +ATOM 1308 CG TYR A 137 11.249 -11.163 12.614 1.00 22.91 C +ATOM 1309 CD1 TYR A 137 11.311 -12.527 12.332 1.00 23.35 C +ATOM 1310 CD2 TYR A 137 10.072 -10.487 12.317 1.00 23.91 C +ATOM 1311 CE1 TYR A 137 10.224 -13.197 11.801 1.00 24.24 C +ATOM 1312 CE2 TYR A 137 8.983 -11.150 11.783 1.00 23.85 C +ATOM 1313 CZ TYR A 137 9.065 -12.501 11.525 1.00 24.03 C +ATOM 1314 OH TYR A 137 7.977 -13.152 10.997 1.00 24.67 O +ATOM 1315 HH TYR A 137 8.196 -14.109 10.872 1.00 0.00 H +ATOM 1316 N GLY A 138 14.608 -9.972 15.781 1.00 21.14 N +ATOM 1317 H GLY A 138 13.931 -10.374 16.460 1.00 0.00 H +ATOM 1318 CA GLY A 138 15.618 -9.035 16.261 1.00 20.98 C +ATOM 1319 C GLY A 138 15.423 -7.627 15.725 1.00 20.62 C +ATOM 1320 O GLY A 138 16.396 -6.921 15.452 1.00 20.93 O +ATOM 1321 N ILE A 139 14.163 -7.216 15.581 1.00 20.16 N +ATOM 1322 H ILE A 139 13.390 -7.860 15.844 1.00 0.00 H +ATOM 1323 CA ILE A 139 13.833 -5.887 15.064 1.00 20.10 C +ATOM 1324 C ILE A 139 12.973 -5.109 16.054 1.00 20.03 C +ATOM 1325 O ILE A 139 12.296 -5.709 16.892 1.00 19.36 O +ATOM 1326 CB ILE A 139 13.094 -5.954 13.711 1.00 19.99 C +ATOM 1327 CG1 ILE A 139 11.692 -6.570 13.869 1.00 20.01 C +ATOM 1328 CG2 ILE A 139 13.934 -6.711 12.692 1.00 20.13 C +ATOM 1329 CD1 ILE A 139 10.923 -6.686 12.566 1.00 20.10 C +ATOM 1330 N PRO A 140 12.983 -3.769 15.953 1.00 20.15 N +ATOM 1331 CA PRO A 140 12.123 -2.974 16.819 1.00 20.16 C +ATOM 1332 C PRO A 140 10.640 -3.151 16.511 1.00 19.88 C +ATOM 1333 O PRO A 140 10.276 -3.495 15.383 1.00 20.73 O +ATOM 1334 CB PRO A 140 12.558 -1.527 16.529 1.00 20.29 C +ATOM 1335 CG PRO A 140 13.912 -1.637 15.933 1.00 20.36 C +ATOM 1336 CD PRO A 140 13.899 -2.922 15.168 1.00 20.09 C +ATOM 1337 N PHE A 141 9.811 -2.949 17.531 1.00 19.15 N +ATOM 1338 H PHE A 141 10.213 -2.851 18.485 1.00 0.00 H +ATOM 1339 CA PHE A 141 8.363 -2.858 17.373 1.00 19.21 C +ATOM 1340 C PHE A 141 7.919 -1.469 17.812 1.00 18.82 C +ATOM 1341 O PHE A 141 8.269 -1.024 18.904 1.00 18.21 O +ATOM 1342 CB PHE A 141 7.648 -3.914 18.210 1.00 19.28 C +ATOM 1343 CG PHE A 141 6.158 -3.719 18.276 1.00 19.52 C +ATOM 1344 CD1 PHE A 141 5.401 -3.731 17.114 1.00 19.92 C +ATOM 1345 CD2 PHE A 141 5.514 -3.501 19.490 1.00 19.69 C +ATOM 1346 CE1 PHE A 141 4.027 -3.546 17.160 1.00 19.97 C +ATOM 1347 CE2 PHE A 141 4.140 -3.317 19.542 1.00 20.21 C +ATOM 1348 CZ PHE A 141 3.396 -3.339 18.374 1.00 19.85 C +ATOM 1349 N ILE A 142 7.147 -0.795 16.961 1.00 18.03 N +ATOM 1350 H ILE A 142 6.881 -1.248 16.063 1.00 0.00 H +ATOM 1351 CA ILE A 142 6.657 0.558 17.237 1.00 18.17 C +ATOM 1352 C ILE A 142 5.137 0.625 17.057 1.00 18.07 C +ATOM 1353 O ILE A 142 4.604 0.212 16.027 1.00 17.42 O +ATOM 1354 CB ILE A 142 7.327 1.599 16.304 1.00 18.22 C +ATOM 1355 CG1 ILE A 142 8.853 1.609 16.498 1.00 18.38 C +ATOM 1356 CG2 ILE A 142 6.734 2.992 16.514 1.00 18.57 C +ATOM 1357 CD1 ILE A 142 9.322 2.064 17.866 1.00 18.70 C +ATOM 1358 N GLU A 143 4.453 1.158 18.065 1.00 17.92 N +ATOM 1359 H GLU A 143 4.964 1.435 18.927 1.00 0.00 H +ATOM 1360 CA GLU A 143 3.010 1.368 18.003 1.00 18.61 C +ATOM 1361 C GLU A 143 2.717 2.710 17.348 1.00 17.92 C +ATOM 1362 O GLU A 143 3.346 3.713 17.691 1.00 17.24 O +ATOM 1363 CB GLU A 143 2.410 1.354 19.406 1.00 20.27 C +ATOM 1364 CG GLU A 143 2.756 0.121 20.219 1.00 22.00 C +ATOM 1365 CD GLU A 143 2.165 0.169 21.613 1.00 24.22 C +ATOM 1366 OE1 GLU A 143 1.002 0.614 21.754 1.00 26.02 O +ATOM 1367 OE2 GLU A 143 2.863 -0.244 22.566 1.00 27.06 O +ATOM 1368 N THR A 144 1.764 2.730 16.416 1.00 17.63 N +ATOM 1369 H THR A 144 1.272 1.846 16.173 1.00 0.00 H +ATOM 1370 CA THR A 144 1.395 3.964 15.728 1.00 17.13 C +ATOM 1371 C THR A 144 -0.107 4.149 15.578 1.00 16.95 C +ATOM 1372 O THR A 144 -0.890 3.201 15.652 1.00 16.92 O +ATOM 1373 CB THR A 144 1.983 4.037 14.302 1.00 17.22 C +ATOM 1374 OG1 THR A 144 1.363 3.050 13.470 1.00 17.50 O +ATOM 1375 HG1 THR A 144 0.388 3.218 13.431 1.00 0.00 H +ATOM 1376 CG2 THR A 144 3.484 3.818 14.314 1.00 17.48 C +ATOM 1377 N SER A 145 -0.477 5.405 15.369 1.00 17.17 N +ATOM 1378 H SER A 145 0.199 6.163 15.592 1.00 0.00 H +ATOM 1379 CA SER A 145 -1.775 5.774 14.846 1.00 17.20 C +ATOM 1380 C SER A 145 -1.564 6.843 13.787 1.00 17.38 C +ATOM 1381 O SER A 145 -1.128 7.950 14.096 1.00 17.64 O +ATOM 1382 CB SER A 145 -2.674 6.332 15.938 1.00 17.54 C +ATOM 1383 OG SER A 145 -3.833 6.908 15.355 1.00 17.30 O +ATOM 1384 HG SER A 145 -4.324 6.215 14.847 1.00 0.00 H +ATOM 1385 N ALA A 146 -1.863 6.513 12.537 1.00 17.58 N +ATOM 1386 H ALA A 146 -2.132 5.534 12.313 1.00 0.00 H +ATOM 1387 CA ALA A 146 -1.818 7.508 11.478 1.00 17.63 C +ATOM 1388 C ALA A 146 -2.909 8.566 11.680 1.00 18.06 C +ATOM 1389 O ALA A 146 -2.806 9.659 11.144 1.00 17.88 O +ATOM 1390 CB ALA A 146 -1.961 6.849 10.115 1.00 17.39 C +ATOM 1391 N LYS A 147 -3.949 8.230 12.443 1.00 18.81 N +ATOM 1392 H LYS A 147 -3.994 7.271 12.843 1.00 0.00 H +ATOM 1393 CA LYS A 147 -5.027 9.171 12.733 1.00 19.75 C +ATOM 1394 C LYS A 147 -4.579 10.326 13.620 1.00 19.79 C +ATOM 1395 O LYS A 147 -4.795 11.487 13.274 1.00 19.69 O +ATOM 1396 CB LYS A 147 -6.211 8.453 13.373 1.00 21.15 C +ATOM 1397 CG LYS A 147 -7.386 9.367 13.673 1.00 22.65 C +ATOM 1398 CD LYS A 147 -8.566 8.586 14.211 1.00 24.67 C +ATOM 1399 CE LYS A 147 -9.739 9.502 14.511 1.00 26.08 C +ATOM 1400 NZ LYS A 147 -10.917 8.716 14.963 1.00 27.34 N +ATOM 1401 HZ1 LYS A 147 -11.194 8.048 14.216 1.00 0.00 H +ATOM 1402 HZ2 LYS A 147 -10.671 8.190 15.826 1.00 0.00 H +ATOM 1403 HZ3 LYS A 147 -11.707 9.362 15.163 1.00 0.00 H +ATOM 1404 N THR A 148 -3.969 10.002 14.761 1.00 19.86 N +ATOM 1405 H THR A 148 -3.816 8.997 14.979 1.00 0.00 H +ATOM 1406 CA THR A 148 -3.506 11.009 15.719 1.00 19.73 C +ATOM 1407 C THR A 148 -2.066 11.438 15.476 1.00 19.79 C +ATOM 1408 O THR A 148 -1.600 12.403 16.074 1.00 20.02 O +ATOM 1409 CB THR A 148 -3.573 10.476 17.159 1.00 20.13 C +ATOM 1410 OG1 THR A 148 -2.634 9.405 17.318 1.00 19.89 O +ATOM 1411 HG1 THR A 148 -2.679 9.063 18.246 1.00 0.00 H +ATOM 1412 CG2 THR A 148 -4.972 9.990 17.483 1.00 20.50 C +ATOM 1413 N ARG A 149 -1.372 10.688 14.621 1.00 19.21 N +ATOM 1414 H ARG A 149 -1.883 9.934 14.120 1.00 0.00 H +ATOM 1415 CA ARG A 149 0.060 10.844 14.332 1.00 19.20 C +ATOM 1416 C ARG A 149 0.969 10.256 15.413 1.00 19.13 C +ATOM 1417 O ARG A 149 2.193 10.320 15.298 1.00 18.40 O +ATOM 1418 CB ARG A 149 0.442 12.298 14.037 1.00 19.67 C +ATOM 1419 CG ARG A 149 1.650 12.390 13.127 1.00 19.77 C +ATOM 1420 CD ARG A 149 1.908 13.776 12.566 1.00 20.17 C +ATOM 1421 NE ARG A 149 2.943 13.675 11.537 1.00 20.74 N +ATOM 1422 HE ARG A 149 2.634 13.668 10.544 1.00 0.00 H +ATOM 1423 CZ ARG A 149 4.252 13.591 11.774 1.00 21.15 C +ATOM 1424 NH1 ARG A 149 4.729 13.632 13.016 1.00 21.67 N +ATOM 1425 1HH1 ARG A 149 4.077 13.731 13.820 1.00 0.00 H +ATOM 1426 2HH1 ARG A 149 5.753 13.565 13.182 1.00 0.00 H +ATOM 1427 NH2 ARG A 149 5.094 13.469 10.758 1.00 21.41 N +ATOM 1428 1HH2 ARG A 149 4.732 13.439 9.783 1.00 0.00 H +ATOM 1429 2HH2 ARG A 149 6.117 13.403 10.935 1.00 0.00 H +ATOM 1430 N GLN A 150 0.380 9.661 16.447 1.00 19.03 N +ATOM 1431 H GLN A 150 -0.658 9.652 16.505 1.00 0.00 H +ATOM 1432 CA GLN A 150 1.159 9.022 17.499 1.00 20.12 C +ATOM 1433 C GLN A 150 2.090 7.974 16.880 1.00 19.10 C +ATOM 1434 O GLN A 150 1.654 7.126 16.109 1.00 18.63 O +ATOM 1435 CB GLN A 150 0.222 8.387 18.532 1.00 21.70 C +ATOM 1436 CG GLN A 150 0.916 7.598 19.632 1.00 22.92 C +ATOM 1437 CD GLN A 150 1.275 6.182 19.211 1.00 24.17 C +ATOM 1438 OE1 GLN A 150 0.410 5.403 18.795 1.00 26.39 O +ATOM 1439 NE2 GLN A 150 2.554 5.837 19.316 1.00 25.29 N +ATOM 1440 1HE2 GLN A 150 2.859 4.881 19.043 1.00 0.00 H +ATOM 1441 2HE2 GLN A 150 3.250 6.523 19.671 1.00 0.00 H +ATOM 1442 N GLY A 151 3.383 8.077 17.178 1.00 18.78 N +ATOM 1443 H GLY A 151 3.713 8.904 17.715 1.00 0.00 H +ATOM 1444 CA GLY A 151 4.354 7.061 16.773 1.00 18.60 C +ATOM 1445 C GLY A 151 4.862 7.106 15.340 1.00 18.19 C +ATOM 1446 O GLY A 151 5.751 6.332 14.981 1.00 17.94 O +ATOM 1447 N VAL A 152 4.328 8.009 14.517 1.00 18.05 N +ATOM 1448 H VAL A 152 3.655 8.709 14.890 1.00 0.00 H +ATOM 1449 CA VAL A 152 4.676 8.028 13.096 1.00 17.84 C +ATOM 1450 C VAL A 152 6.160 8.338 12.914 1.00 18.19 C +ATOM 1451 O VAL A 152 6.866 7.596 12.233 1.00 18.33 O +ATOM 1452 CB VAL A 152 3.831 9.046 12.306 1.00 17.96 C +ATOM 1453 CG1 VAL A 152 4.357 9.194 10.877 1.00 18.16 C +ATOM 1454 CG2 VAL A 152 2.370 8.624 12.306 1.00 17.90 C +ATOM 1455 N ASP A 153 6.628 9.423 13.525 1.00 18.69 N +ATOM 1456 H ASP A 153 5.976 10.041 14.048 1.00 0.00 H +ATOM 1457 CA ASP A 153 8.053 9.755 13.468 1.00 19.47 C +ATOM 1458 C ASP A 153 8.877 8.633 14.095 1.00 19.23 C +ATOM 1459 O ASP A 153 9.907 8.232 13.550 1.00 18.56 O +ATOM 1460 CB ASP A 153 8.347 11.082 14.164 1.00 20.82 C +ATOM 1461 CG ASP A 153 7.759 12.276 13.432 1.00 21.63 C +ATOM 1462 OD1 ASP A 153 7.392 12.161 12.243 1.00 22.44 O +ATOM 1463 OD2 ASP A 153 7.670 13.349 14.059 1.00 24.37 O +ATOM 1464 N ASP A 154 8.413 8.098 15.222 1.00 19.44 N +ATOM 1465 H ASP A 154 7.547 8.478 15.654 1.00 0.00 H +ATOM 1466 CA ASP A 154 9.112 6.978 15.859 1.00 19.87 C +ATOM 1467 C ASP A 154 9.327 5.819 14.890 1.00 18.96 C +ATOM 1468 O ASP A 154 10.414 5.252 14.838 1.00 18.90 O +ATOM 1469 CB ASP A 154 8.353 6.471 17.086 1.00 21.33 C +ATOM 1470 CG ASP A 154 8.517 7.369 18.300 1.00 22.48 C +ATOM 1471 OD1 ASP A 154 9.408 8.248 18.311 1.00 24.27 O +ATOM 1472 OD2 ASP A 154 7.742 7.176 19.255 1.00 23.85 O +ATOM 1473 N ALA A 155 8.297 5.472 14.120 1.00 17.99 N +ATOM 1474 H ALA A 155 7.412 6.015 14.176 1.00 0.00 H +ATOM 1475 CA ALA A 155 8.389 4.346 13.201 1.00 17.69 C +ATOM 1476 C ALA A 155 9.436 4.596 12.115 1.00 17.92 C +ATOM 1477 O ALA A 155 10.334 3.777 11.910 1.00 17.38 O +ATOM 1478 CB ALA A 155 7.025 4.043 12.587 1.00 17.83 C +ATOM 1479 N PHE A 156 9.330 5.729 11.429 1.00 17.99 N +ATOM 1480 H PHE A 156 8.585 6.410 11.679 1.00 0.00 H +ATOM 1481 CA PHE A 156 10.242 6.034 10.330 1.00 18.42 C +ATOM 1482 C PHE A 156 11.655 6.346 10.834 1.00 18.80 C +ATOM 1483 O PHE A 156 12.644 5.899 10.247 1.00 18.48 O +ATOM 1484 CB PHE A 156 9.700 7.190 9.488 1.00 18.67 C +ATOM 1485 CG PHE A 156 8.569 6.793 8.580 1.00 18.58 C +ATOM 1486 CD1 PHE A 156 8.829 6.145 7.381 1.00 18.66 C +ATOM 1487 CD2 PHE A 156 7.249 7.057 8.923 1.00 18.64 C +ATOM 1488 CE1 PHE A 156 7.796 5.774 6.536 1.00 18.79 C +ATOM 1489 CE2 PHE A 156 6.207 6.685 8.079 1.00 18.87 C +ATOM 1490 CZ PHE A 156 6.483 6.042 6.886 1.00 18.67 C +ATOM 1491 N TYR A 157 11.748 7.098 11.927 1.00 19.07 N +ATOM 1492 H TYR A 157 10.881 7.414 12.408 1.00 0.00 H +ATOM 1493 CA TYR A 157 13.055 7.488 12.463 1.00 19.46 C +ATOM 1494 C TYR A 157 13.781 6.282 13.054 1.00 19.36 C +ATOM 1495 O TYR A 157 14.998 6.169 12.920 1.00 19.01 O +ATOM 1496 CB TYR A 157 12.920 8.582 13.526 1.00 20.54 C +ATOM 1497 CG TYR A 157 12.454 9.948 13.035 1.00 21.83 C +ATOM 1498 CD1 TYR A 157 11.840 10.119 11.790 1.00 22.48 C +ATOM 1499 CD2 TYR A 157 12.608 11.069 13.841 1.00 22.75 C +ATOM 1500 CE1 TYR A 157 11.415 11.369 11.365 1.00 23.34 C +ATOM 1501 CE2 TYR A 157 12.185 12.322 13.425 1.00 23.77 C +ATOM 1502 CZ TYR A 157 11.587 12.468 12.188 1.00 23.84 C +ATOM 1503 OH TYR A 157 11.161 13.718 11.781 1.00 25.79 O +ATOM 1504 HH TYR A 157 10.758 13.651 10.879 1.00 0.00 H +ATOM 1505 N THR A 158 13.042 5.380 13.702 1.00 18.59 N +ATOM 1506 H THR A 158 12.027 5.557 13.845 1.00 0.00 H +ATOM 1507 CA THR A 158 13.636 4.149 14.213 1.00 18.32 C +ATOM 1508 C THR A 158 14.214 3.343 13.054 1.00 18.10 C +ATOM 1509 O THR A 158 15.320 2.818 13.150 1.00 18.59 O +ATOM 1510 CB THR A 158 12.632 3.301 15.027 1.00 18.12 C +ATOM 1511 OG1 THR A 158 12.237 4.027 16.201 1.00 17.53 O +ATOM 1512 HG1 THR A 158 13.036 4.217 16.754 1.00 0.00 H +ATOM 1513 CG2 THR A 158 13.255 1.977 15.441 1.00 17.86 C +ATOM 1514 N LEU A 159 13.482 3.273 11.946 1.00 18.10 N +ATOM 1515 H LEU A 159 12.549 3.732 11.913 1.00 0.00 H +ATOM 1516 CA LEU A 159 13.977 2.559 10.779 1.00 18.34 C +ATOM 1517 C LEU A 159 15.271 3.192 10.276 1.00 18.63 C +ATOM 1518 O LEU A 159 16.217 2.476 9.953 1.00 18.31 O +ATOM 1519 CB LEU A 159 12.925 2.513 9.670 1.00 18.44 C +ATOM 1520 CG LEU A 159 13.292 1.707 8.419 1.00 18.61 C +ATOM 1521 CD1 LEU A 159 13.651 0.262 8.741 1.00 18.76 C +ATOM 1522 CD2 LEU A 159 12.153 1.771 7.414 1.00 18.89 C +ATOM 1523 N VAL A 160 15.314 4.522 10.222 1.00 18.84 N +ATOM 1524 H VAL A 160 14.465 5.071 10.467 1.00 0.00 H +ATOM 1525 CA VAL A 160 16.539 5.228 9.822 1.00 19.82 C +ATOM 1526 C VAL A 160 17.685 4.886 10.781 1.00 20.42 C +ATOM 1527 O VAL A 160 18.798 4.600 10.343 1.00 20.23 O +ATOM 1528 CB VAL A 160 16.324 6.753 9.745 1.00 20.26 C +ATOM 1529 CG1 VAL A 160 17.651 7.500 9.667 1.00 20.65 C +ATOM 1530 CG2 VAL A 160 15.451 7.094 8.547 1.00 20.24 C +ATOM 1531 N ARG A 161 17.403 4.891 12.079 1.00 21.19 N +ATOM 1532 H ARG A 161 16.449 5.160 12.393 1.00 0.00 H +ATOM 1533 CA ARG A 161 18.414 4.523 13.080 1.00 21.89 C +ATOM 1534 C ARG A 161 18.900 3.081 12.901 1.00 22.30 C +ATOM 1535 O ARG A 161 20.084 2.792 13.073 1.00 22.01 O +ATOM 1536 CB ARG A 161 17.875 4.758 14.492 1.00 23.02 C +ATOM 1537 CG ARG A 161 17.750 6.232 14.833 1.00 24.17 C +ATOM 1538 CD ARG A 161 16.858 6.494 16.035 1.00 25.32 C +ATOM 1539 NE ARG A 161 16.592 7.926 16.161 1.00 26.15 N +ATOM 1540 HE ARG A 161 17.375 8.575 15.944 1.00 0.00 H +ATOM 1541 CZ ARG A 161 15.434 8.472 16.529 1.00 27.25 C +ATOM 1542 NH1 ARG A 161 14.378 7.722 16.839 1.00 28.27 N +ATOM 1543 1HH1 ARG A 161 14.446 6.685 16.797 1.00 0.00 H +ATOM 1544 2HH1 ARG A 161 13.485 8.173 17.123 1.00 0.00 H +ATOM 1545 NH2 ARG A 161 15.325 9.794 16.586 1.00 28.01 N +ATOM 1546 1HH2 ARG A 161 16.140 10.394 16.344 1.00 0.00 H +ATOM 1547 2HH2 ARG A 161 14.425 10.230 16.872 1.00 0.00 H +ATOM 1548 N GLU A 162 17.991 2.182 12.530 1.00 21.86 N +ATOM 1549 H GLU A 162 16.993 2.466 12.459 1.00 0.00 H +ATOM 1550 CA GLU A 162 18.367 0.804 12.220 1.00 22.33 C +ATOM 1551 C GLU A 162 19.247 0.730 10.969 1.00 22.54 C +ATOM 1552 O GLU A 162 20.152 -0.099 10.897 1.00 23.39 O +ATOM 1553 CB GLU A 162 17.128 -0.082 12.050 1.00 22.62 C +ATOM 1554 CG GLU A 162 16.358 -0.342 13.336 1.00 22.78 C +ATOM 1555 CD GLU A 162 17.147 -1.170 14.333 1.00 23.33 C +ATOM 1556 OE1 GLU A 162 17.430 -2.347 14.039 1.00 23.77 O +ATOM 1557 OE2 GLU A 162 17.476 -0.641 15.414 1.00 23.55 O +ATOM 1558 N ILE A 163 18.984 1.589 9.986 1.00 22.33 N +ATOM 1559 H ILE A 163 18.171 2.232 10.072 1.00 0.00 H +ATOM 1560 CA ILE A 163 19.822 1.643 8.785 1.00 22.59 C +ATOM 1561 C ILE A 163 21.224 2.157 9.113 1.00 23.80 C +ATOM 1562 O ILE A 163 22.213 1.617 8.611 1.00 24.25 O +ATOM 1563 CB ILE A 163 19.172 2.490 7.666 1.00 22.40 C +ATOM 1564 CG1 ILE A 163 17.918 1.777 7.150 1.00 22.25 C +ATOM 1565 CG2 ILE A 163 20.147 2.715 6.514 1.00 22.30 C +ATOM 1566 CD1 ILE A 163 16.945 2.676 6.410 1.00 21.94 C +ATOM 1567 N ARG A 164 21.307 3.183 9.958 1.00 24.82 N +ATOM 1568 H ARG A 164 20.434 3.612 10.326 1.00 0.00 H +ATOM 1569 CA ARG A 164 22.601 3.720 10.380 1.00 25.88 C +ATOM 1570 C ARG A 164 23.449 2.614 10.996 1.00 26.77 C +ATOM 1571 O ARG A 164 24.628 2.481 10.668 1.00 26.64 O +ATOM 1572 CB ARG A 164 22.432 4.855 11.391 1.00 26.35 C +ATOM 1573 CG ARG A 164 21.866 6.144 10.820 1.00 27.06 C +ATOM 1574 CD ARG A 164 21.571 7.115 11.945 1.00 27.87 C +ATOM 1575 NE ARG A 164 21.127 8.425 11.472 1.00 28.88 N +ATOM 1576 HE ARG A 164 21.326 8.677 10.483 1.00 0.00 H +ATOM 1577 CZ ARG A 164 20.484 9.318 12.224 1.00 28.83 C +ATOM 1578 NH1 ARG A 164 20.191 9.045 13.494 1.00 28.79 N +ATOM 1579 1HH1 ARG A 164 20.464 8.130 13.906 1.00 0.00 H +ATOM 1580 2HH1 ARG A 164 19.689 9.747 14.074 1.00 0.00 H +ATOM 1581 NH2 ARG A 164 20.117 10.487 11.704 1.00 28.23 N +ATOM 1582 1HH2 ARG A 164 20.332 10.704 10.710 1.00 0.00 H +ATOM 1583 2HH2 ARG A 164 19.615 11.183 12.292 1.00 0.00 H +ATOM 1584 N LYS A 165 22.839 1.823 11.878 1.00 27.47 N +ATOM 1585 H LYS A 165 21.840 2.000 12.107 1.00 0.00 H +ATOM 1586 CA LYS A 165 23.532 0.711 12.536 1.00 28.50 C +ATOM 1587 C LYS A 165 24.000 -0.337 11.533 1.00 28.60 C +ATOM 1588 O LYS A 165 25.134 -0.809 11.607 1.00 27.98 O +ATOM 1589 CB LYS A 165 22.637 0.044 13.583 1.00 30.11 C +ATOM 1590 CG LYS A 165 22.410 0.873 14.839 1.00 31.70 C +ATOM 1591 CD LYS A 165 21.891 0.025 15.996 1.00 33.03 C +ATOM 1592 CE LYS A 165 20.643 -0.762 15.620 1.00 34.17 C +ATOM 1593 NZ LYS A 165 20.018 -1.453 16.786 1.00 34.80 N +ATOM 1594 HZ1 LYS A 165 20.701 -2.120 17.199 1.00 0.00 H +ATOM 1595 HZ2 LYS A 165 19.745 -0.748 17.500 1.00 0.00 H +ATOM 1596 HZ3 LYS A 165 19.174 -1.971 16.469 1.00 0.00 H +ATOM 1597 N HIS A 166 23.128 -0.701 10.598 1.00 28.00 N +ATOM 1598 H HIS A 166 22.171 -0.293 10.609 1.00 0.00 H +ATOM 1599 CA HIS A 166 23.482 -1.661 9.555 1.00 28.49 C +ATOM 1600 C HIS A 166 24.680 -1.188 8.721 1.00 27.91 C +ATOM 1601 O HIS A 166 25.562 -1.984 8.379 1.00 27.20 O +ATOM 1602 CB HIS A 166 22.279 -1.928 8.648 1.00 29.15 C +ATOM 1603 CG HIS A 166 22.568 -2.877 7.529 1.00 30.29 C +ATOM 1604 ND1 HIS A 166 22.616 -4.243 7.705 1.00 31.13 N +ATOM 1605 CD2 HIS A 166 22.830 -2.656 6.220 1.00 31.31 C +ATOM 1606 CE1 HIS A 166 22.891 -4.823 6.550 1.00 31.18 C +ATOM 1607 NE2 HIS A 166 23.025 -3.882 5.633 1.00 31.39 N +ATOM 1608 N LYS A 167 24.717 0.105 8.414 1.00 28.17 N +ATOM 1609 H LYS A 167 23.961 0.729 8.762 1.00 0.00 H +ATOM 1610 CA LYS A 167 25.793 0.677 7.598 1.00 28.85 C +ATOM 1611 C LYS A 167 27.157 0.659 8.302 1.00 28.55 C +ATOM 1612 O LYS A 167 28.195 0.650 7.641 1.00 28.78 O +ATOM 1613 CB LYS A 167 25.428 2.101 7.153 1.00 30.19 C +ATOM 1614 CG LYS A 167 24.321 2.129 6.109 1.00 30.87 C +ATOM 1615 CD LYS A 167 23.645 3.488 5.992 1.00 32.26 C +ATOM 1616 CE LYS A 167 24.490 4.487 5.228 1.00 32.72 C +ATOM 1617 NZ LYS A 167 23.740 5.755 5.003 1.00 32.69 N +ATOM 1618 HZ1 LYS A 167 22.880 5.555 4.454 1.00 0.00 H +ATOM 1619 HZ2 LYS A 167 23.479 6.169 5.920 1.00 0.00 H +ATOM 1620 HZ3 LYS A 167 24.340 6.423 4.478 1.00 0.00 H +ATOM 1621 N GLU A 168 27.151 0.647 9.632 1.00 28.48 N +ATOM 1622 H GLU A 168 26.240 0.689 10.132 1.00 0.00 H +ATOM 1623 CA GLU A 168 28.389 0.577 10.414 1.00 29.16 C +ATOM 1624 C GLU A 168 29.069 -0.789 10.364 1.00 29.11 C +ATOM 1625 O GLU A 168 30.277 -0.888 10.577 1.00 28.33 O +ATOM 1626 CB GLU A 168 28.118 0.929 11.877 1.00 29.85 C +ATOM 1627 CG GLU A 168 27.755 2.385 12.098 1.00 31.07 C +ATOM 1628 CD GLU A 168 27.410 2.696 13.542 1.00 31.79 C +ATOM 1629 OE1 GLU A 168 27.156 1.754 14.327 1.00 32.79 O +ATOM 1630 OE2 GLU A 168 27.397 3.892 13.894 1.00 33.78 O +ATOM 1631 N LYS A 169 28.315 -1.801 10.051 1.00 29.68 N +ATOM 1632 H LYS A 169 27.327 -1.635 9.771 1.00 0.00 H +ATOM 1633 CA LYS A 169 28.822 -3.139 10.086 1.00 31.18 C +ATOM 1634 C LYS A 169 29.906 -3.359 9.070 1.00 30.62 C +ATOM 1635 O LYS A 169 29.782 -2.737 8.002 1.00 30.37 O +ATOM 1636 CB LYS A 169 27.676 -4.138 9.955 1.00 32.70 C +ATOM 1637 CG LYS A 169 26.904 -4.224 11.265 1.00 34.49 C +ATOM 1638 CD LYS A 169 26.027 -5.432 11.328 1.00 36.14 C +ATOM 1639 CE LYS A 169 25.584 -5.718 12.747 1.00 37.32 C +ATOM 1640 NZ LYS A 169 24.148 -5.419 12.895 1.00 38.18 N +ATOM 1641 HZ1 LYS A 169 23.980 -4.416 12.678 1.00 0.00 H +ATOM 1642 HZ2 LYS A 169 23.602 -6.013 12.239 1.00 0.00 H +ATOM 1643 HZ3 LYS A 169 23.853 -5.618 13.872 1.00 0.00 H +ATOM 1644 OXT LYS A 169 30.840 -4.124 9.445 1.00 30.53 O +TER +HETATM 1645 MG MG 1 -2.512 2.588 0.220 1.00 20.19 MG +HETATM 1646 O HOH 2 15.656 -10.302 11.091 1.00 39.03 O +HETATM 1647 O HOH 3 5.948 -2.218 -10.474 1.00 26.68 O +HETATM 1648 O HOH 4 -0.087 -12.205 -9.079 1.00 50.15 O +HETATM 1649 O HOH 5 -6.274 -11.553 3.567 1.00 51.83 O +HETATM 1650 O HOH 6 -0.510 1.797 0.026 1.00 18.35 O +HETATM 1651 O HOH 7 5.122 18.400 3.967 1.00 54.46 O +HETATM 1652 O HOH 8 9.852 -8.920 -10.602 1.00 29.99 O +HETATM 1653 O HOH 9 -7.644 5.403 2.176 1.00 34.75 O +HETATM 1654 O HOH 10 -3.223 8.076 19.454 1.00 30.03 O +HETATM 1655 O HOH 11 -12.274 -2.627 14.519 1.00 26.46 O +HETATM 1656 O HOH 12 20.333 11.078 8.845 1.00 23.18 O +HETATM 1657 O HOH 13 21.482 20.283 6.040 1.00 24.08 O +HETATM 1658 O HOH 14 -1.748 -0.786 -7.885 1.00 28.98 O +HETATM 1659 O HOH 15 -10.875 6.319 8.392 1.00 34.82 O +HETATM 1660 O HOH 16 -4.422 3.579 0.468 1.00 18.98 O +HETATM 1661 O HOH 17 -1.547 -9.212 2.487 1.00 25.18 O +HETATM 1662 O HOH 18 -0.622 -0.379 19.676 1.00 23.73 O +HETATM 1663 O HOH 19 -4.378 -2.601 -5.098 1.00 32.61 O +HETATM 1664 O HOH 20 0.858 5.320 -2.563 1.00 21.28 O +HETATM 1665 O HOH 21 0.409 -1.249 24.067 1.00 35.06 O +HETATM 1666 O HOH 22 6.429 -13.544 25.617 1.00 25.24 O +HETATM 1667 O HOH 23 8.844 13.854 10.542 1.00 29.04 O +HETATM 1668 O HOH 24 21.667 5.718 3.373 1.00 36.52 O +HETATM 1669 O HOH 25 18.724 20.663 9.181 1.00 32.60 O +HETATM 1670 O HOH 26 -10.205 6.616 16.782 1.00 25.38 O +HETATM 1671 O HOH 27 13.545 0.130 -11.728 1.00 25.99 O +HETATM 1672 O HOH 28 7.122 15.066 8.607 1.00 22.73 O +HETATM 1673 O HOH 29 -6.772 0.745 1.629 1.00 23.79 O +HETATM 1674 O HOH 30 13.235 -9.159 9.646 1.00 34.65 O +HETATM 1675 O HOH 31 14.137 5.049 17.767 1.00 28.51 O +HETATM 1676 O HOH 32 -2.866 -11.036 20.451 1.00 24.90 O +HETATM 1677 O HOH 33 3.255 -7.025 -12.586 1.00 48.80 O +HETATM 1678 O HOH 34 -4.696 -9.646 4.553 1.00 27.38 O +HETATM 1679 O HOH 35 8.237 7.252 21.890 1.00 39.57 O +HETATM 1680 O HOH 36 -0.848 -5.971 26.350 1.00 27.79 O +HETATM 1681 O HOH 37 0.216 -2.980 19.850 1.00 24.50 O +HETATM 1682 O HOH 38 9.722 -15.782 13.983 1.00 28.97 O +HETATM 1683 O HOH 39 15.809 -8.054 9.585 1.00 41.57 O +HETATM 1684 O HOH 40 15.409 13.185 15.950 1.00 34.19 O +HETATM 1685 O HOH 41 -3.333 0.658 -0.322 1.00 20.24 O +HETATM 1686 O HOH 42 7.867 -15.754 11.784 1.00 29.52 O +HETATM 1687 O HOH 43 -2.395 -11.074 0.524 1.00 32.38 O +HETATM 1688 O HOH 44 12.372 -6.114 19.582 1.00 31.25 O +HETATM 1689 O HOH 45 -2.860 14.660 16.947 1.00 26.24 O +HETATM 1690 O HOH 46 5.220 16.891 11.800 1.00 28.99 O +HETATM 1691 O HOH 47 -7.888 -2.471 10.188 1.00 20.52 O +HETATM 1692 O HOH 48 -2.625 3.209 -1.850 1.00 20.54 O +HETATM 1693 O HOH 49 -4.176 0.829 21.778 1.00 34.64 O +HETATM 1694 O HOH 50 -2.415 10.392 6.390 1.00 20.42 O +HETATM 1695 O HOH 51 12.200 0.861 -9.347 1.00 24.22 O +HETATM 1696 O HOH 52 29.667 2.931 7.988 1.00 32.85 O +HETATM 1697 O HOH 53 22.498 18.052 8.764 1.00 26.61 O +HETATM 1698 O HOH 54 14.287 7.153 19.517 1.00 42.01 O +HETATM 1699 O HOH 55 12.484 7.002 -6.398 1.00 35.68 O +HETATM 1700 O HOH 56 2.709 -4.154 -4.198 1.00 26.12 O +HETATM 1701 O HOH 57 -5.539 -5.732 6.579 1.00 40.40 O +HETATM 1702 O HOH 58 2.469 -4.482 1.023 1.00 19.70 O +HETATM 1703 O HOH 59 0.115 -6.689 7.253 1.00 18.05 O +HETATM 1704 O HOH 60 20.221 -1.150 4.554 1.00 28.16 O +HETATM 1705 O HOH 61 15.975 -3.736 12.157 1.00 23.99 O +HETATM 1706 O HOH 62 7.592 15.761 12.718 1.00 36.27 O +HETATM 1707 O HOH 63 -7.047 13.064 13.002 1.00 24.32 O +HETATM 1708 O HOH 64 -2.244 5.655 19.526 1.00 29.42 O +HETATM 1709 O HOH 65 10.279 -13.891 20.694 1.00 25.23 O +HETATM 1710 O HOH 66 14.461 1.517 -7.762 1.00 25.32 O +HETATM 1711 O HOH 67 19.940 1.776 -2.176 1.00 27.97 O +HETATM 1712 O HOH 68 -6.683 1.658 -9.971 1.00 51.84 O +HETATM 1713 O HOH 69 -5.965 6.365 4.228 1.00 25.88 O +HETATM 1714 O HOH 70 26.305 -1.303 14.078 1.00 27.57 O +HETATM 1715 O HOH 71 2.964 -3.116 -8.059 1.00 31.06 O +HETATM 1716 O HOH 72 23.159 9.507 9.912 1.00 30.14 O +HETATM 1717 O HOH 73 4.103 2.718 -9.140 1.00 36.47 O +HETATM 1718 O HOH 74 13.786 15.443 14.932 1.00 44.37 O +HETATM 1719 O HOH 75 21.195 7.259 15.393 1.00 31.06 O +HETATM 1720 O HOH 76 15.497 6.590 -3.909 1.00 32.54 O +HETATM 1721 O HOH 77 10.077 9.235 -5.286 1.00 29.90 O +HETATM 1722 O HOH 78 3.430 -15.348 1.311 1.00 34.45 O +HETATM 1723 O HOH 79 2.318 -19.648 7.967 1.00 38.51 O +HETATM 1724 O HOH 80 2.904 -13.025 11.160 1.00 20.79 O +HETATM 1725 O HOH 81 4.872 11.188 15.379 1.00 20.65 O +HETATM 1726 O HOH 82 15.619 -10.022 19.737 1.00 38.55 O +HETATM 1727 O HOH 83 22.602 19.391 14.229 1.00 39.31 O +HETATM 1728 O HOH 84 7.158 20.617 6.489 1.00 45.63 O +HETATM 1729 O HOH 85 -9.680 2.324 -5.893 1.00 36.05 O +HETATM 1730 O HOH 86 3.479 -15.123 20.445 1.00 23.83 O +HETATM 1731 O HOH 87 -8.214 4.154 -9.365 1.00 37.34 O +HETATM 1732 O HOH 88 10.007 -6.832 20.962 1.00 29.00 O +HETATM 1733 O HOH 89 22.957 9.692 1.351 1.00 25.28 O +HETATM 1734 O HOH 90 5.307 0.097 -8.973 1.00 39.59 O +HETATM 1735 O HOH 91 21.436 4.402 14.990 1.00 33.15 O +HETATM 1736 O HOH 92 1.463 6.004 -8.791 1.00 43.33 O +HETATM 1737 O HOH 93 25.752 15.869 2.465 1.00 32.45 O +HETATM 1738 O HOH 94 16.674 16.309 15.232 1.00 36.43 O +HETATM 1739 O HOH 95 -0.477 3.129 -8.640 1.00 31.23 O +HETATM 1740 O HOH 96 23.050 6.694 7.603 1.00 41.36 O +HETATM 1741 O HOH 97 28.610 17.982 5.768 1.00 36.64 O +HETATM 1742 O HOH 98 16.275 5.069 -5.990 1.00 24.01 O +HETATM 1743 O HOH 99 17.318 1.981 16.530 1.00 45.28 O +HETATM 1744 O HOH 100 -9.351 -9.173 13.621 1.00 32.19 O +HETATM 1745 O HOH 101 -8.973 13.035 8.244 1.00 32.17 O +HETATM 1746 O HOH 102 -11.254 5.693 12.366 1.00 26.64 O +HETATM 1747 O HOH 103 25.680 15.153 10.772 1.00 43.53 O +HETATM 1748 O HOH 104 25.930 15.915 7.767 1.00 32.73 O +HETATM 1749 O HOH 105 26.121 4.885 10.240 1.00 36.20 O +HETATM 1750 O HOH 106 2.245 19.831 5.151 1.00 34.76 O +HETATM 1751 O HOH 107 20.052 20.085 11.622 1.00 41.76 O +HETATM 1752 O HOH 108 0.565 12.887 17.890 1.00 31.96 O +HETATM 1753 O HOH 109 31.019 -0.264 7.216 1.00 33.65 O +HETATM 1754 O HOH 110 20.308 -2.760 11.976 1.00 31.63 O +HETATM 1755 O HOH 111 6.203 13.486 16.535 1.00 38.50 O +HETATM 1756 O HOH 112 0.380 3.725 21.137 1.00 35.14 O +HETATM 1757 O HOH 113 4.026 -13.615 18.272 1.00 23.93 O +HETATM 1758 O HOH 114 22.032 1.069 3.872 1.00 38.58 O +HETATM 1759 O HOH 115 12.002 16.786 11.055 1.00 34.10 O +HETATM 1760 O HOH 116 -2.459 -5.040 -8.484 1.00 28.85 O +HETATM 1761 O HOH 117 -4.431 -7.808 2.230 1.00 24.15 O +HETATM 1762 O HOH 118 -11.721 -5.414 15.105 1.00 33.48 O +HETATM 1763 O HOH 119 7.862 13.133 -3.674 1.00 33.59 O +HETATM 1764 O HOH 120 3.346 13.899 15.566 1.00 41.36 O +HETATM 1765 O HOH 121 -10.656 -6.276 11.328 1.00 27.60 O +HETATM 1766 O HOH 122 5.009 7.441 20.232 1.00 32.02 O +HETATM 1767 O HOH 123 -10.583 -1.136 24.472 1.00 35.81 O +HETATM 1768 O HOH 124 -9.559 2.332 10.310 1.00 25.07 O +HETATM 1769 O HOH 125 11.794 9.122 16.870 1.00 33.07 O +HETATM 1770 O HOH 126 -13.278 0.854 17.228 1.00 37.01 O +HETATM 1771 O HOH 127 1.488 -5.541 -8.186 1.00 37.35 O +HETATM 1772 O HOH 128 20.010 -6.280 -2.082 1.00 42.94 O +HETATM 1773 O HOH 129 4.796 15.707 -1.001 1.00 38.55 O +HETATM 1774 O HOH 130 9.827 13.787 16.011 1.00 37.86 O +HETATM 1775 O HOH 131 -0.263 -17.575 7.973 1.00 42.88 O +HETATM 1776 O HOH 132 21.184 5.961 0.421 1.00 41.89 O +HETATM 1777 O HOH 133 -2.322 -4.931 23.946 1.00 25.25 O +HETATM 1778 O HOH 134 3.008 -11.578 -10.794 1.00 41.30 O +HETATM 1779 O HOH 135 18.446 9.301 19.244 1.00 40.28 O +HETATM 1780 O HOH 136 13.838 21.090 8.186 1.00 33.46 O +HETATM 1781 O HOH 137 14.284 -16.334 16.575 1.00 42.55 O +HETATM 1782 O HOH 138 9.790 -11.916 -3.185 1.00 45.03 O +HETATM 1783 O HOH 139 17.189 -2.414 -8.819 1.00 30.05 O +HETATM 1784 O HOH 140 10.571 17.818 1.546 1.00 29.00 O +HETATM 1785 O HOH 141 6.389 9.422 16.970 1.00 20.02 O +HETATM 1786 O HOH 142 16.369 -12.716 17.592 1.00 42.66 O +HETATM 1787 O HOH 143 -12.000 -6.056 19.923 1.00 33.54 O +HETATM 1788 O HOH 144 16.139 -11.558 22.363 1.00 31.03 O +HETATM 1789 O HOH 145 9.388 -13.522 23.402 1.00 43.28 O +HETATM 1790 O HOH 146 12.118 -16.217 2.683 1.00 49.10 O +HETATM 1791 O HOH 147 -5.804 -6.136 -2.317 1.00 40.56 O +HETATM 1792 O HOH 148 -8.799 -10.662 10.802 1.00 27.97 O +HETATM 1793 O HOH 149 6.441 4.926 -8.997 1.00 39.10 O +HETATM 1794 O HOH 150 6.115 -9.993 24.739 1.00 40.40 O +HETATM 1795 O HOH 151 7.673 10.538 19.283 1.00 39.80 O +HETATM 1796 O HOH 152 -2.698 -10.081 -3.513 1.00 43.31 O +HETATM 1797 O HOH 153 7.135 -1.613 -13.726 1.00 38.27 O +HETATM 1798 O HOH 154 4.038 10.246 19.217 1.00 25.58 O +HETATM 1799 O HOH 155 23.871 -3.307 2.702 1.00 49.01 O +HETATM 1800 O HOH 156 -6.618 -3.676 7.966 1.00 32.68 O +HETATM 1801 O HOH 157 -3.531 3.471 -9.109 1.00 38.27 O +HETATM 1802 O HOH 158 -6.782 -3.499 -3.926 1.00 41.48 O +HETATM 1803 O HOH 159 2.283 8.461 -9.718 1.00 33.15 O +HETATM 1804 O HOH 160 9.484 -14.882 8.347 1.00 47.37 O +HETATM 1805 O HOH 161 -1.682 -6.067 29.025 1.00 37.23 O +HETATM 1806 O HOH 162 -10.032 -11.458 15.454 1.00 48.35 O +HETATM 1807 O HOH 163 18.819 2.059 -6.407 1.00 34.15 O +HETATM 1808 O HOH 164 24.367 4.415 14.859 1.00 50.34 O +HETATM 1809 O HOH 165 -6.107 -8.360 6.400 1.00 30.51 O +HETATM 1810 O HOH 166 -6.350 -9.610 21.912 1.00 43.25 O +HETATM 1811 O HOH 167 19.525 -4.867 9.966 1.00 34.26 O +HETATM 1812 O HOH 168 14.843 9.594 -5.145 1.00 40.63 O +HETATM 1813 O HOH 169 20.250 -4.260 3.656 1.00 46.00 O +HETATM 1814 O HOH 170 9.344 -8.645 24.407 1.00 40.55 O +HETATM 1815 O HOH 171 -8.767 -8.744 6.373 1.00 47.87 O +HETATM 1816 O HOH 172 16.608 7.377 -1.564 1.00 28.76 O +HETATM 1817 O HOH 173 1.405 -6.276 31.747 1.00 32.45 O +HETATM 1818 O HOH 174 25.466 6.804 13.471 1.00 44.31 O +HETATM 1819 O HOH 175 -2.541 -2.198 24.713 1.00 38.44 O +HETATM 1820 O HOH 176 6.542 -14.882 17.480 1.00 28.02 O +HETATM 1821 O HOH 177 -12.098 12.193 14.462 1.00 45.43 O +HETATM 1822 O HOH 178 -9.435 -3.260 3.511 1.00 50.07 O +HETATM 1823 O HOH 179 5.231 -18.702 11.143 1.00 42.46 O +HETATM 1824 O HOH 180 -13.034 -6.335 17.173 1.00 37.11 O +HETATM 1825 O HOH 181 1.434 1.483 -9.950 1.00 43.30 O +HETATM 1826 O HOH 182 -9.025 8.969 18.249 1.00 42.68 O +HETATM 1827 O HOH 183 17.596 -6.062 11.606 1.00 32.57 O +HETATM 1828 O HOH 184 3.340 -14.683 13.328 1.00 23.47 O +HETATM 1829 O HOH 185 0.874 -15.791 12.572 1.00 39.41 O +HETATM 1830 O HOH 186 -2.283 10.192 21.220 1.00 40.47 O +HETATM 1831 O HOH 187 0.897 -1.361 -8.791 1.00 32.75 O +HETATM 1832 O HOH 188 18.946 4.753 -5.830 1.00 31.88 O +HETATM 1833 O HOH 189 -3.838 -2.682 -7.590 1.00 30.47 O +HETATM 1834 O HOH 190 12.967 -14.736 20.617 1.00 36.16 O +HETATM 1835 O HOH 191 -8.043 2.509 23.198 1.00 35.68 O +HETATM 1836 O HOH 192 -9.432 -0.419 4.470 1.00 42.82 O +HETATM 1837 O HOH 193 20.097 2.860 17.219 1.00 42.92 O +HETATM 1838 O HOH 194 0.827 -4.409 29.751 1.00 36.52 O +HETATM 1839 O HOH 195 5.479 -16.352 12.952 1.00 31.14 O +HETATM 1840 O HOH 196 24.683 -2.495 16.052 1.00 39.24 O +HETATM 1841 O HOH 197 -4.175 7.029 -9.729 1.00 33.75 O +HETATM 1842 O HOH 198 -6.033 8.148 20.286 1.00 34.83 O +HETATM 1843 O HOH 199 16.175 3.333 18.165 1.00 32.32 O +HETATM 1844 O HOH 200 21.036 1.196 -4.699 1.00 30.72 O +HETATM 1845 O HOH 201 -0.242 -3.967 -10.029 1.00 39.41 O +HETATM 1846 O HOH 202 -9.170 -0.745 1.604 1.00 45.93 O +HETATM 1847 O HOH 203 -9.674 12.411 12.550 1.00 31.23 O +HETATM 1848 O HOH 204 -10.652 -11.104 18.272 1.00 38.76 O +HETATM 1849 O HOH 205 0.765 3.996 25.102 1.00 38.28 O +HETATM 1850 O HOH 206 -5.992 -2.261 -9.353 1.00 31.50 O +HETATM 1851 O HOH 207 -10.622 1.616 25.405 1.00 42.32 O +HETATM 1852 O HOH 208 -2.893 -2.947 27.676 1.00 41.18 O +CONECT 1645 151 +END diff --git a/data/experiments/README.md b/data/experiments/README.md index 9dab343..bd67047 100644 --- a/data/experiments/README.md +++ b/data/experiments/README.md @@ -29,4 +29,8 @@ There is some valence issue, we remove 2623'th Atom (O) in PPARG. ## SBDD optimization (zero-shot sampling with pocket-conditioning) From https://github.com/gnina/models/tree/master/data/CrossDocked2020 -15,201 training pockets + 100 test pockets. + +(15,201 training pockets + 100 test pockets.) + +## KRAS-G12C (example) +center: 1.872, -8.260, -1.361 diff --git a/experiments/scripts/test3_lowtpsa_kras.py b/experiments/scripts/test3_lowtpsa_kras.py index 43cf0d4..3fae1a3 100644 --- a/experiments/scripts/test3_lowtpsa_kras.py +++ b/experiments/scripts/test3_lowtpsa_kras.py @@ -8,7 +8,7 @@ from gflownet.config import Config, init_empty from gflownet.tasks.sbdd_synthesis import SBDDSampler -PROTEIN_PATH = "./data/experiments/KRAS-G12C/6oim_protein.pdb" +PROTEIN_PATH = "./data/experiments/examples/6oim_protein.pdb" POCKET_CENTER = (1.872, -8.260, -1.361) diff --git a/script/opt_unidock.py b/script/opt_unidock.py new file mode 100644 index 0000000..898e059 --- /dev/null +++ b/script/opt_unidock.py @@ -0,0 +1,66 @@ +import os +from argparse import ArgumentParser + + +def parse_args(): + parser = ArgumentParser("RxnFlow", description="QED-UniDock Optimization with RxnFlow") + opt_cfg = parser.add_argument_group("Protein Config") + opt_cfg.add_argument("-p", "--protein", type=str, required=True, help="Protein PDB Path") + opt_cfg.add_argument("-c", "--center", nargs="+", type=float, help="Pocket Center (--center X Y Z)") + opt_cfg.add_argument("-l", "--ref_ligand", type=str, help="Reference Ligand Path (required if center is missing)") + + run_cfg = parser.add_argument_group("Operation Config") + run_cfg.add_argument("-o", "--out_dir", type=str, required=True, help="Output directory") + run_cfg.add_argument( + "-n", + "--num_oracles", + type=int, + default=1000, + help="Number of Oracles (64 molecules per oracle; default: 1000)", + ) + run_cfg.add_argument("--env_dir", type=str, default="./data/envs/enamine_all", help="Environment Directory Path") + run_cfg.add_argument( + "--subsampling_ratio", + type=float, + default=0.01, + help="Action Subsampling Ratio. Memory-variance trade-off (Smaller ratio increase variance; default: 0.01)", + ) + return parser.parse_args() + + +def get_center(ligand_path: str) -> tuple[float, float, float]: + from openbabel import pybel + import numpy as np + + extension = os.path.splitext(ligand_path)[-1][1:] + pbmol: pybel.Molecule = next(pybel.readfile(extension, ligand_path)) + x, y, z = np.mean([atom.coords for atom in pbmol.atoms], axis=0).tolist() + return round(x, 3), round(y, 3), round(z, 3) + + +def run(args): + from gflownet.tasks.unidock_moo_synthesis import UniDockMOOSynthesisTrainer + from gflownet.config import Config, init_empty + + config = init_empty(Config()) + config.desc = "Vina-QED optimization with UniDock" + config.env_dir = args.env_dir + config.task.docking.protein_path = args.protein + config.task.docking.center = tuple(args.center) + config.num_training_steps = args.num_oracles + config.algo.action_sampling.sampling_ratio_reactbi = args.subsampling_ratio + config.cond.temperature.dist_params = [16, 64] # Different to Paper! + config.log_dir = args.out_dir + config.print_every = 1 + trainer = UniDockMOOSynthesisTrainer(config) + trainer.run() + + +if __name__ == "__main__": + args = parse_args() + assert (args.center is not None) or (args.ref_ligand is not None), "--center or --ref_ligand is required" + if args.center is None: + args.center = get_center(args.ref_ligand) + else: + assert len(args.center) == 3, "--center need three values: X Y Z" + run(args) diff --git a/script/sampling_zeroshot.py b/script/sampling_zeroshot.py new file mode 100644 index 0000000..d4203bd --- /dev/null +++ b/script/sampling_zeroshot.py @@ -0,0 +1,97 @@ +import os +from argparse import ArgumentParser +from pathlib import Path +import time +import gdown + + +DEFAULT_CKPT_LINK = "https://drive.google.com/uc?id=1uwvFbP0l_wNzb4riJ568Zouewhmuxvur" +DEFAULT_CKPT_PATH = "./weights/rxnflow_crossdocked_qvina.pt" + + +def parse_args(): + parser = ArgumentParser("RxnFlow", description="(QED - Docking Proxy) Zero Shot Sampling with RxnFlow") + opt_cfg = parser.add_argument_group("Protein Config") + opt_cfg.add_argument("-p", "--protein", type=str, required=True, help="Protein PDB Path") + opt_cfg.add_argument("-c", "--center", nargs="+", type=float, help="Pocket Center (--center X Y Z)") + opt_cfg.add_argument("-l", "--ref_ligand", type=str, help="Reference Ligand Path (required if center is missing)") + + run_cfg = parser.add_argument_group("Operation Config") + run_cfg.add_argument("-n", "--num_samples", type=int, default=100, help="Number of Samples (default: 100)") + run_cfg.add_argument("-o", "--out_path", type=str, required=True, help="Output Path (.csv | .smi)") + run_cfg.add_argument("--env_dir", type=str, default="./data/envs/enamine_all", help="Environment Directory Path") + run_cfg.add_argument("--model_path", type=str, help="Checkpoint Path") + run_cfg.add_argument( + "--subsampling_ratio", + type=float, + default=0.01, + help="Action Subsampling Ratio. Memory-variance trade-off (Smaller ratio increase variance; default: 0.01)", + ) + run_cfg.add_argument("--cuda", action="store_true", help="CUDA Acceleration") + return parser.parse_args() + + +def get_center(ligand_path: str) -> tuple[float, float, float]: + from openbabel import pybel + import numpy as np + + extension = os.path.splitext(ligand_path)[-1][1:] + pbmol: pybel.Molecule = next(pybel.readfile(extension, ligand_path)) + x, y, z = np.mean([atom.coords for atom in pbmol.atoms], axis=0).tolist() + return round(x, 3), round(y, 3), round(z, 3) + + +def run(args): + from gflownet.config import Config, init_empty + from gflownet.tasks.sbdd_synthesis import SBDDSampler + + ckpt_path = Path(args.model_path) + + config = init_empty(Config()) + config.env_dir = args.env_dir + config.algo.global_batch_size = 100 + config.algo.action_sampling.sampling_ratio_reactbi = args.subsampling_ratio + config.cond.temperature.dist_params = [32, 64] + + device = "cuda" if args.cuda else "cpu" + save_reward = os.path.splitext(args.out_path)[1] == ".csv" + + # NOTE: Run + sampler = SBDDSampler(config, ckpt_path, device) + sampler.set_pocket(args.protein, args.center) + if save_reward: # Run Pharmacophore Modeling & Setup Proxy + tick = time.time() + sampler.task._update_proxy() + print(f"Pharmacophore Modeling: {time.time() - tick:.3f} sec") + + tick = time.time() + res = sampler.sample(args.num_samples, calc_reward=save_reward) + print(f"Sampling: {time.time() - tick:.3f} sec") + print(f"Generated Molecules: {len(res)}") + if save_reward: + with open(args.out_path, "w") as w: + w.write(",SMILES,QED,Proxy\n") + for idx, sample in enumerate(res): + smiles = sample["smiles"] + qed = sample["info"]["reward_qed"] + proxy = sample["info"]["reward_docking"] + w.write(f"sample{idx},{smiles},{qed:.3f},{proxy:.3f}\n") + else: + with open(args.out_path, "w") as w: + for idx, sample in enumerate(res): + w.write(f"{sample['smiles']}\tsample{idx}\n") + + +if __name__ == "__main__": + args = parse_args() + assert (args.center is not None) or (args.ref_ligand is not None), "--center or --ref_ligand is required" + if args.center is None: + args.center = get_center(args.ref_ligand) + else: + assert len(args.center) == 3, "--center need three values: X Y Z" + if args.model_path is None: + args.model_path = DEFAULT_CKPT_PATH + if not os.path.exists(args.model_path): + os.system("mkdir -p weights/") + gdown.download(DEFAULT_CKPT_LINK, DEFAULT_CKPT_PATH) + run(args) diff --git a/src/gflownet/algo/config.py b/src/gflownet/algo/config.py index f15d066..5b77d0c 100644 --- a/src/gflownet/algo/config.py +++ b/src/gflownet/algo/config.py @@ -1,14 +1,15 @@ from dataclasses import dataclass from enum import Enum from typing import Optional +from omegaconf import MISSING @dataclass class ActionSamplingConfig: num_mc_sampling: int = 1 - num_sampling_add_first_reactant: int = 10_000 + num_sampling_add_first_reactant: int = MISSING sampling_ratio_reactbi: float = 1.0 - max_sampling_reactbi: int = 10_000 + max_sampling_reactbi: int = MISSING min_sampling_reactbi: int = 100 onpolicy_temp: float = 1.0 diff --git a/src/gflownet/base/__init__.py b/src/gflownet/base/__init__.py index e69de29..a7a74d8 100644 --- a/src/gflownet/base/__init__.py +++ b/src/gflownet/base/__init__.py @@ -0,0 +1,3 @@ +from .base_task import BaseTask +from .base_trainer import SynthesisTrainer, moo_trainer +from .base_generator import SynthesisGFNSampler diff --git a/src/gflownet/base/base_task.py b/src/gflownet/base/base_task.py index 93f824a..a72d8c1 100644 --- a/src/gflownet/base/base_task.py +++ b/src/gflownet/base/base_task.py @@ -75,10 +75,7 @@ def setup_moo(self): def sample_conditional_information(self, n: int, train_it: int, final: bool = True) -> dict[str, Tensor]: cond_info = super().sample_conditional_information(n, train_it, final) - pref_ci = self.pref_cond.sample(n) - focus_ci = ( - self.focus_cond.sample(n, train_it) if self.focus_cond is not None else {"encoding": torch.zeros(n, 0)} - ) + pref_ci, focus_ci = self.sample_moo_conditional_information(n, train_it) cond_info = { **cond_info, **pref_ci, @@ -87,6 +84,13 @@ def sample_conditional_information(self, n: int, train_it: int, final: bool = Tr } return cond_info + def sample_moo_conditional_information(self, n: int, train_it: int) -> tuple[dict[str, Tensor], dict[str, Tensor]]: + pref_ci = self.pref_cond.sample(n) + focus_ci = ( + self.focus_cond.sample(n, train_it) if self.focus_cond is not None else {"encoding": torch.zeros(n, 0)} + ) + return pref_ci, focus_ci + def encode_conditional_information(self, steer_info: Tensor) -> dict[str, Tensor]: """ Encode conditional information at validation-time diff --git a/src/gflownet/base/base_trainer.py b/src/gflownet/base/base_trainer.py index 57ed95c..6bbd11c 100644 --- a/src/gflownet/base/base_trainer.py +++ b/src/gflownet/base/base_trainer.py @@ -2,6 +2,7 @@ from pathlib import Path import torch import socket +from omegaconf import OmegaConf from gflownet.config import Config from gflownet.online_trainer import StandardOnlineTrainer @@ -136,6 +137,14 @@ def set_default_hps(self, cfg: Config): def setup_env(self): self.env = SynthesisEnv(self.cfg.env_dir) + if OmegaConf.is_missing(self.cfg.algo.action_sampling, "num_sampling_add_first_reactant"): + self.cfg.algo.action_sampling.num_sampling_add_first_reactant = int( + self.cfg.algo.action_sampling.sampling_ratio_reactbi * self.env.num_building_blocks + ) + if OmegaConf.is_missing(self.cfg.algo.action_sampling, "max_sampling_reactbi"): + self.cfg.algo.action_sampling.max_sampling_reactbi = int( + self.cfg.algo.action_sampling.sampling_ratio_reactbi * self.env.num_building_blocks + ) def setup_env_context(self): self.ctx = SynthesisEnvContext( diff --git a/src/gflownet/misc/chem_metrics.py b/src/gflownet/misc/chem_metrics.py index 79fb40a..490cb65 100644 --- a/src/gflownet/misc/chem_metrics.py +++ b/src/gflownet/misc/chem_metrics.py @@ -1,3 +1,4 @@ +from pathlib import Path import numpy as np import torch @@ -65,6 +66,12 @@ def mol2qed(mols: list[RDMol], default=0): return torch.tensor([safe(QED.qed, mol, default) for mol in mols]) -def mol2vina(mols: list[RDMol], protein_path: str, center: tuple[float, float, float]): - vina_score = unidock_scores(mols, protein_path, center) - return torch.tensor(vina_score, dtype=torch.float).neg().clip(min=0.0) +def mol2vina( + mols: list[RDMol], + protein_path: str, + center: tuple[float, float, float], + search_mode: str = "balance", + out_dir: Path | str | None = None, +): + vina_score = unidock_scores(mols, protein_path, center, search_mode=search_mode, out_dir=out_dir) + return torch.tensor(vina_score, dtype=torch.float).clip(max=0.0) diff --git a/src/gflownet/misc/unidock/scoring.py b/src/gflownet/misc/unidock/scoring.py index db03cd5..87e354e 100644 --- a/src/gflownet/misc/unidock/scoring.py +++ b/src/gflownet/misc/unidock/scoring.py @@ -18,12 +18,17 @@ def unidock_scores( center: tuple[float, float, float], seed: int = 1, search_mode: str = "balance", + out_dir: Path | str | None = None, ) -> list[float]: docking_scores: list[float] = [0.0] * len(rdmol_list) with tempfile.TemporaryDirectory() as tempdir: root_dir = Path(tempdir) - out_dir = root_dir / "docking" - out_dir.mkdir() + if out_dir is None: + out_dir = root_dir / "docking" + out_dir.mkdir() + else: + out_dir = Path(out_dir) + out_dir.mkdir(parents=True, exist_ok=True) etkdg_dir = root_dir / "etkdg" etkdg_dir.mkdir() index_path = root_dir / "index.txt" diff --git a/src/gflownet/sbdd/task.py b/src/gflownet/sbdd/task.py index 67d7546..25ce10c 100644 --- a/src/gflownet/sbdd/task.py +++ b/src/gflownet/sbdd/task.py @@ -102,10 +102,10 @@ def _update_proxy(self): if self.do_proxy_update: cache = proxy.get_cache(self.protein_path, center=self.center) proxy.put_cache(self.protein_key, cache) - self.do_protein_updated = False + self.do_proxy_update = False def _load_task_models(self) -> dict[str, nn.Module]: proxy_model, proxy_type, proxy_dataset = self.cfg.task.sbdd.proxy self.proxy_model = proxy_model - proxy = get_docking_proxy(proxy_model, proxy_type, proxy_dataset, None, "cuda") + proxy = get_docking_proxy(proxy_model, proxy_type, proxy_dataset, None, self.cfg.device) return {"proxy": proxy} diff --git a/src/gflownet/tasks/analysis_qed.py b/src/gflownet/tasks/analysis_qed.py index 8b457b7..2fb820b 100644 --- a/src/gflownet/tasks/analysis_qed.py +++ b/src/gflownet/tasks/analysis_qed.py @@ -3,20 +3,16 @@ from rdkit.Chem import Mol as RDMol from torch import Tensor -from gflownet.base.base_generator import SynthesisGFNSampler -from gflownet.base.base_trainer import SynthesisTrainer +from gflownet.base import SynthesisTrainer, SynthesisGFNSampler, BaseTask from gflownet.trainer import FlatRewards -from gflownet.base.base_task import BaseTask from gflownet.misc.chem_metrics import mol2qed class QEDTask(BaseTask): - """Sets up a task where the reward is computed using a UniDock - TacoGFN Task.""" - def compute_flat_rewards(self, mols: list[RDMol], batch_idx: list[int]) -> tuple[FlatRewards, Tensor]: - vina_scores = mol2qed(mols).reshape(-1, 1) + fr = mol2qed(mols).reshape(-1, 1) is_valid_t = torch.ones((len(mols),), dtype=torch.bool) - return FlatRewards(vina_scores), is_valid_t + return FlatRewards(fr), is_valid_t class QEDSynthesisTrainer(SynthesisTrainer): diff --git a/src/gflownet/tasks/sbdd_synthesis.py b/src/gflownet/tasks/sbdd_synthesis.py index 611fdda..90684fc 100644 --- a/src/gflownet/tasks/sbdd_synthesis.py +++ b/src/gflownet/tasks/sbdd_synthesis.py @@ -57,6 +57,11 @@ def calc_reward(self, samples, valid_idcs) -> list[Any]: sample["info"][f"reward_{obj}"] = self.task.last_reward[obj][idx] return samples + @torch.no_grad() + def set_pocket(self, protein_path: str | Path, center: tuple[float, float, float]): + self.model.pocket_embed = None + self.task.set_protein(str(protein_path), center) + @torch.no_grad() def sample_against_pocket( self, @@ -84,8 +89,7 @@ def sample_against_pocket( 'reward_docking': , } """ - self.model.pocket_embed = None - self.task.set_protein(str(protein_path), center) + self.set_pocket(protein_path, center) return self.sample(n, calc_reward) diff --git a/src/gflownet/tasks/unidock_moo_synthesis.py b/src/gflownet/tasks/unidock_moo_synthesis.py index b16d283..d36c17c 100644 --- a/src/gflownet/tasks/unidock_moo_synthesis.py +++ b/src/gflownet/tasks/unidock_moo_synthesis.py @@ -2,7 +2,6 @@ import numpy as np from gflownet.config import Config, init_empty -from gflownet.misc.chem_metrics import calc_diversity from gflownet.base.base_trainer import SynthesisTrainer, moo_trainer from gflownet.tasks.unidock_task import UniDockMOOTask @@ -24,8 +23,6 @@ def log(self, info, index, key): if len(self.task.best_molecules) > 0: info["top100_n"] = len(self.task.best_molecules) info["top100_vina"] = np.mean([score for score, _ in self.task.best_molecules]) - if len(self.task.best_molecules) > 1: - info["top100_div"] = calc_diversity([smi for _, smi in self.task.best_molecules]) super().log(info, index, key) @@ -46,16 +43,13 @@ def moo_config(env_dir: str | Path, protein_path: str | Path, center: tuple[floa config.print_every = 1 config.num_training_steps = 100 config.log_dir = "./logs/debug-unidock-moo-syn/" - config.env_dir = "./data/envs/subsampled_1k/" + config.env_dir = "./data/envs/ablation/subsampled_1k/" config.overwrite_existing_exp = True - config.algo.action_sampling.num_mc_sampling = 1 - config.algo.action_sampling.num_sampling_add_first_reactant = 1000 config.algo.action_sampling.sampling_ratio_reactbi = 0.1 - config.algo.action_sampling.max_sampling_reactbi = 100 config.algo.action_sampling.min_sampling_reactbi = 10 - config.task.docking.protein_path = "./data/experiments/lit-pcba-opt/protein/ADRB2_4ldo_protein.pdb" + config.task.docking.protein_path = "./data/experiments/LIT-PCBA/ADRB2.pdb" config.task.docking.center = (-1.96, -12.27, -48.98) trial = UniDockMOOSynthesisTrainer(config) diff --git a/src/gflownet/tasks/unidock_task.py b/src/gflownet/tasks/unidock_task.py index a1557c0..7f38cb8 100644 --- a/src/gflownet/tasks/unidock_task.py +++ b/src/gflownet/tasks/unidock_task.py @@ -1,3 +1,4 @@ +from pathlib import Path import numpy as np import torch import torch.nn as nn @@ -16,7 +17,7 @@ from gflownet.base.base_task import BaseTask, BaseMOOTask -aux_tasks = {"qed": mol2qed, "sa": mol2sascore, "vina": mol2vina} +aux_tasks = {"qed": mol2qed, "sa": mol2sascore} class UniDockTask(BaseTask): @@ -27,11 +28,16 @@ def __init__(self, cfg: Config, rng: np.random.Generator, wrap_model: Callable[[ self.protein_path: str = cfg.task.docking.protein_path self.center: tuple[float, float, float] = cfg.task.docking.center self.best_molecules: list[tuple[float, str]] = [] + self.save_dir: Path = Path(cfg.log_dir) / "unidock" + self.oracle_idx = 0 + self.search_mode: str = "balance" def compute_flat_rewards(self, mols: list[RDMol], batch_idx: list[int]) -> tuple[FlatRewards, Tensor]: - vina_scores = mol2vina(mols, self.protein_path, self.center).reshape(-1, 1) is_valid_t = torch.ones((len(mols),), dtype=torch.bool) - return FlatRewards(vina_scores), is_valid_t + vina_scores = self.run_vina(mols) + self.update_best_molecules(mols, vina_scores.tolist()) + fr = vina_scores.neg().reshape(-1, 1) + return FlatRewards(fr), is_valid_t def update_best_molecules(self, mols: list[RDMol], scores: list[float]): best_smi = [smi for score, smi in self.best_molecules] @@ -39,7 +45,13 @@ def update_best_molecules(self, mols: list[RDMol], scores: list[float]): (score, Chem.MolToSmiles(mol)) for score, mol in zip(scores, mols, strict=True) if self.constraint(mol) ] score_smiles = [(score, smi) for score, smi in score_smiles if smi not in best_smi] - self.best_molecules = sorted(self.best_molecules + score_smiles, reverse=True)[:100] + self.best_molecules = sorted(self.best_molecules + score_smiles, reverse=False)[:100] + + def run_vina(self, mols: list[RDMol]) -> Tensor: + out_dir = self.save_dir / f"oracle{self.oracle_idx}" + vina_score = mol2vina(mols, self.protein_path, self.center, self.search_mode, out_dir) + self.oracle_idx += 1 + return vina_score def constraint(self, mol: RDMol) -> bool: return True @@ -60,9 +72,10 @@ def compute_flat_rewards(self, mols: list[RDMol], batch_idx: list[int]) -> tuple self.avg_reward_info = [] for obj in self.objectives: if obj == "vina": - fr = aux_tasks[obj](mols, self.protein_path, self.center) - self.update_best_molecules(mols, fr.tolist()) - flat_r.append(fr * 0.1) + vina_scores = self.run_vina(mols) + self.update_best_molecules(mols, vina_scores.tolist()) + fr = vina_scores * -0.1 + flat_r.append(fr) else: fr = aux_tasks[obj](mols) flat_r.append(fr)