diff --git a/.gitattributes b/.gitattributes new file mode 100644 index 0000000000000000000000000000000000000000..e9e6bd02e0c70f81778ca364616d7ee52b405795 --- /dev/null +++ b/.gitattributes @@ -0,0 +1,23 @@ +*.ipynb linguist-vendored=false +*.ipynb linguist-detectable=false +/jupyter_notebooks linguist-vendored=false +jupyter_notebooks/** linguist-vendored +jupyter_notebooks/** linguist-vendored=false +jupyter_notebooks/* linguist-vendored +jupyter_notebooks/* linguist-vendored=false +data/esm2_output_back/1a46_protein_processed.pdb_chain_1.pt filter=lfs diff=lfs merge=lfs -text +data/esm2_output/1a46_protein_processed0t6cxvmshf54nq5e.pdb_chain_0.pt filter=lfs diff=lfs merge=lfs -text +data/esm2_output/1a46_protein_processedhoiape3r6cbddini.pdb_chain_0.pt filter=lfs diff=lfs merge=lfs -text +data/esm2_output/1a46_protein_processedhoiape3r6cbddini.pdb_chain_1.pt filter=lfs diff=lfs merge=lfs -text +data/esm2_output/1a46_protein_processeds5c7cs3aj6rvbhy_.pdb_chain_0.pt filter=lfs diff=lfs merge=lfs -text +data/esm2_output/1a46_protein_processedtyfuvx9z8y4_86ft.pdb_chain_0.pt filter=lfs diff=lfs merge=lfs -text +data/esm2_output_back/1a46_protein_processed.pdb_chain_0.pt filter=lfs diff=lfs merge=lfs -text +data/esm2_output/1a46_protein_processed.pdb_chain_0.pt filter=lfs diff=lfs merge=lfs -text +data/esm2_output_back/1cbr_protein.pdb_chain_1.pt filter=lfs diff=lfs merge=lfs -text +workdir/paper_confidence_model/best_model_epoch75.pt filter=lfs diff=lfs merge=lfs -text +data/esm2_output/1a46_protein_processeds5c7cs3aj6rvbhy_.pdb_chain_1.pt filter=lfs diff=lfs merge=lfs -text +data/esm2_output_back/1cbr_protein.pdb_chain_0.pt filter=lfs diff=lfs merge=lfs -text +data/esm2_output/1a46_protein_processed0t6cxvmshf54nq5e.pdb_chain_1.pt filter=lfs diff=lfs merge=lfs -text +data/esm2_output/1a46_protein_processed.pdb_chain_1.pt filter=lfs diff=lfs merge=lfs -text +data/esm2_output/1a46_protein_processedtyfuvx9z8y4_86ft.pdb_chain_1.pt filter=lfs diff=lfs merge=lfs -text +workdir/paper_score_model/best_ema_inference_epoch_model.pt filter=lfs diff=lfs merge=lfs -text diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000000000000000000000000000000000000..3d07095deb3c24dff7b7c82b96e89d6c8eaa408b --- /dev/null +++ b/.gitignore @@ -0,0 +1,164 @@ +homework +inference_out_dir_not_specified +.plotly_cache +.DS_store +renew.sh +tmux_renew.sh +images +# Byte-compiled / optimized / DLL files +__pycache__/ +*.py[cod] +*$py.class + +# C extensions +*.so +.so3_* + +# Distribution / packaging +.Python +build/ +develop-eggs/ +dist/ +downloads/ +eggs/ +.eggs/ +lib/ +lib64/ +parts/ +sdist/ +var/ +wheels/ +*.egg-info/ +.installed.cfg +*.egg +MANIFEST + +# PyInstaller +# Usually these files are written by a python script from a template +# before PyInstaller builds the exe, so as to inject date/other infos into it. +*.manifest +*.spec + +# Installer logs +pip-log.txt +pip-delete-this-directory.txt + +# Unit test / coverage reports +htmlcov/ +.tox/ +.coverage +.coverage.* +.cache +nosetests.xml +coverage.xml +*.cover +.hypothesis/ +.pytest_cache/ + +# Translations +*.mo +*.pot + +# Django stuff: +*.log +local_settings.py +db.sqlite3 + +# Flask stuff: +instance/ +.webassets-cache + +# Scrapy stuff: +.scrapy + +# Sphinx documentation +docs/_build/ + +# PyBuilder +target/ + +# Jupyter Notebook +.ipynb_checkpoints + +# pyenv +.python-version + +# celery beat schedule file +celerybeat-schedule + +# SageMath parsed files +*.sage.py + +# Environments +.env +.venv +env/ +venv/ +ENV/ +env.bak/ +venv.bak/ + +# Spyder project settings +.spyderproject +.spyproject + +# Rope project settings +.ropeproject + +# mkdocs documentation +/site + +# mypy +.mypy_cache/ +local_config_inference2.yml +.vscode/ + + +*.zip + +.idea/ + + +#################### Project specific +.p.npy +.score.npy +# this ignores everything in data except for the file +!/data +/data/* +!/data/splits +!/data/protein_ligand_example_csv.csv +!/data/testset_csv.csv +!/data/INDEX_general_PL_data.2020 +test_run + +cache +wandb +logs + +# temporary files +.openbabel_cache +temp/ +bsub* +stderr* +stdout* +!/workdir +/workdir/* +!/workdir/paper_confidence_model +!/workdir/paper_score_model +runs2 +results +# this excludes everything in the runs directory except for that specific run +!/runs +/runs/* +!/runs/rigid_redocking +!/runs/flexible_self_docking +local_config.yml +local_config_inference.yml +local_config_confidence.yml +temp1.py +temp5.py +temp3.py +temp4.py +temp5.py +temp6.py +temp7.py diff --git a/LICENSE b/LICENSE new file mode 100644 index 0000000000000000000000000000000000000000..6e5e321d2762910d13cdf2b8faa3061d46e858fe --- /dev/null +++ b/LICENSE @@ -0,0 +1,21 @@ +MIT License + +Copyright (c) 2022 Gabriele Corso, Hannes Stärk, Bowen Jing + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. diff --git a/README.md b/README.md new file mode 100644 index 0000000000000000000000000000000000000000..a43e75c6688aff90ad3b0695f7c5ad2dac9b51a5 --- /dev/null +++ b/README.md @@ -0,0 +1,158 @@ +--- +title: Diffdock +emoji: 🐠 +colorFrom: indigo +colorTo: pink +sdk: gradio +sdk_version: 3.4.1 +app_file: app.py +pinned: false +license: mit +duplicated_from: simonduerr/diffdock +--- + +# DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking + +### [Paper on arXiv](https://arxiv.org/abs/2210.01776) + +Implementation of DiffDock, state-of-the-art method for molecular docking, by Gabriele Corso*, Hannes Stark*, Bowen Jing*, Regina Barzilay and Tommi Jaakkola. +This repository contains all code, instructions and model weights necessary to run the method or to retrain a model. +If you have any question, feel free to open an issue or reach out to us: [gcorso@mit.edu](gcorso@mit.edu), [hstark@mit.edu](hstark@mit.edu), [bjing@mit.edu](bjing@mit.edu). + +![Alt Text](visualizations/overview.png) + +The repository also contains all the scripts to run the baselines and generate the figures. +Additionally, there are visualization videos in `visualizations`. + + + +# Dataset + +The files in `data` contain the names for the time-based data split. + +If you want to train one of our models with the data then: +1. download it from [zenodo](https://zenodo.org/record/6034088) +2. unzip the directory and place it into `data` such that you have the path `data/PDBBind_processed` + + + +## Setup Environment + +We will set up the environment using [Anaconda](https://docs.anaconda.com/anaconda/install/index.html). Clone the +current repo + + git clone https://github.com/gcorso/DiffDock.git + +Create a new environment with all required packages using `environment.yml`. While in the project directory run: + + conda env create + +Activate the environment + + conda activate diffdock + +If you want to install the packages yourself in case something does not work, these are the required ones: + + pytorch + pyg + pyyaml + scipy + networkx + biopython + rdkit-pypi + e3nn + spyrmsd + pandas + biopandas + +# Running DiffDock on your own complexes +We support multiple input formats depending on whether you only want to make predictions for a single complex or for many at once.\ +The protein inputs need to be .pdb files. The ligand input can either be a SMILES string or a filetype that RDKit can read like `.sdf` or `.mol2`. + +For a single complex: specify the protein with, e.g., `--protein_path protein.pdb` and the ligand with `--ligand_path ligand.sdf` or `--ligand_smiles COc(cc1)ccc1C#N` + +For many complexes: create a csv file with paths to proteins and ligand files or SMILES. The first column of the .csv has to be called `protein_path` and the second one `ligand`. +An example .csv is at `data/protein_ligand_example_csv.csv` and you would use it with `--protein_ligand_csv protein_ligand_example_csv.csv`. + +### Generate the ESM2 embeddings for the proteins +We will soon also provide weights of a trained model without ESM2 embeddings such that this step is not necessary. Luckily, it is rather easy. First prepare a fasta for ESM2 (for a single protein use `--protein_path protein.pdb` instead): + + python datasets/esm_embedding_preparation.py --protein_ligand_csv data/protein_ligand_example_csv.csv --out_file data/prepared_for_esm.fasta + +Generate the embeddings with ESM2 (assuming that you are in the DiffDock directory): + + git clone https://github.com/facebookresearch/esm + cd esm + pip install -e . + cd .. + HOME=esm/model_weights python esm/scripts/extract.py esm2_t33_650M_UR50D data/prepared_for_esm.fasta data/esm2_output --repr_layers 33 --include per_tok + +And done, that is it! + +### Run inference + + python -m inference --protein_ligand_csv data/protein_ligand_example_csv.csv --out_dir results/user_predictions_small --inference_steps 20 --samples_per_complex 40 --batch_size 10 + + + +# Running DiffDock to reproduce paper numbers +Download the data and place it as described in the "Dataset" section above. + +### Generate the ESM2 embeddings for the proteins +First run: + + python datasets/pdbbind_lm_embedding_preparation.py + +Use the generated file `data/pdbbind_sequences.fasta` to generate the ESM2 language model embeddings using the library https://github.com/facebookresearch/esm by installing their repository and executing the following in their repository: + + python scripts/extract.py esm2_t33_650M_UR50D pdbbind_sequences.fasta embeddings_output --repr_layers 33 --include per_tok + +This generates the `embeddings_output` directory which you have to copy into the `data` folder of our repository to have `data/embeddings_output`. +Then run the command: + + python datasets/esm_embeddings_to_pt.py + +### Using the provided model weights for evaluation +To predict binding structures using the provided model weights run: + + python -m evaluate --model_dir workdir/paper_score_model --ckpt best_ema_inference_epoch_model.pt --confidence_ckpt best_model_epoch75.pt --confidence_model_dir workdir/paper_confidence_model --run_name DiffDockInference --inference_steps 20 --split_path data/splits/timesplit_test --samples_per_complex 40 --batch_size 10 + +To additionally save the .sdf files of the generated molecules, add the flag `--save_visualisation` + +### Training a model yourself and using those weights +Train the large score model: + + python -m train --run_name big_score_model --test_sigma_intervals --esm_embeddings_path data/esm2_3billion_embeddings.pt --log_dir workdir --lr 1e-3 --tr_sigma_min 0.1 --tr_sigma_max 19 --rot_sigma_min 0.03 --rot_sigma_max 1.55 --batch_size 16 --ns 48 --nv 10 --num_conv_layers 6 --dynamic_max_cross --scheduler plateau --scale_by_sigma --dropout 0.1 --sampling_alpha 1 --sampling_beta 1 --remove_hs --c_alpha_max_neighbors 24 --receptor_radius 15 --num_dataloader_workers 1 --cudnn_benchmark --rot_alpha 1 --rot_beta 1 --tor_alpha 1 --tor_beta 1 --val_inference_freq 5 --num_inference_complexes 500 --use_ema --distance_embed_dim 64 --cross_distance_embed_dim 64 --sigma_embed_dim 64 --scheduler_patience 30 --n_epochs 850 + +The model weights are saved in the `workdir` directory. + +Train a small score model with higher maximum translation sigma that will be used to generate the samples for training the confidence model: + + python -m train --run_name small_score_model --test_sigma_intervals --esm_embeddings_path data/esm2_3billion_embeddings.pt --log_dir workdir --lr 1e-3 --tr_sigma_min 0.1 --tr_sigma_max 34 --rot_sigma_min 0.03 --rot_sigma_max 1.55 --batch_size 16 --ns 24 --nv 6 --num_conv_layers 5 --dynamic_max_cross --scheduler plateau --scale_by_sigma --dropout 0.1 --sampling_alpha 1 --sampling_beta 1 --remove_hs --c_alpha_max_neighbors 24 --receptor_radius 15 --num_dataloader_workers 1 --cudnn_benchmark --rot_alpha 1 --rot_beta 1 --tor_alpha 1 --tor_beta 1 --val_inference_freq 5 --num_inference_complexes 500 --use_ema --scheduler_patience 30 --n_epochs 300 + +In practice, you could also likely achieve the same or better results by using the first score model for creating the samples to train the confidence model, but this is what we did in the paper. +The score model used to generate the samples to train the confidence model does not have to be the same as the score model that is used with that confidence model during inference. + +Train the confidence model by running the following: + + python -m confidence.confidence_train --original_model_dir workdir/small_score_model --run_name confidence_model --inference_steps 20 --samples_per_complex 7 --inf_sched_alpha 1 --inf_sched_beta 1 --batch_size 16 --n_epochs 100 --lr 3e-4 --scheduler_patience 50 --tr_sigma_min 0.1 --tr_sigma_max 34 --rot_sigma_min 0.03 --rot_sigma_max 1.55 --ns 24 --nv 6 --num_conv_layers 5 --dynamic_max_cross --scale_by_sigma --dropout 0.1 --all_atoms --remove_hs --c_alpha_max_neighbors 24 --receptor_radius 15 --esm_embeddings_path data/esm2_3billion_embeddings.pt --main_metric loss --main_metric_goal min --best_model_save_frequency 5 --rmsd_classification_cutoff 2 --cache_creation_id 1 --cache_ids_to_combine 1 2 3 4 + +first with `--cache_creation_id 1` then `--cache_creation_id 2` etc. up to 4 + +Now everything is trained and you can run inference with: + + python -m evaluate --model_dir workdir/big_score_model --ckpt best_ema_inference_epoch_model.pt --confidence_ckpt best_model_epoch75.pt --confidence_model_dir workdir/confidence_model --run_name DiffDockInference --inference_steps 20 --split_path data/splits/timesplit_test --samples_per_complex 40 --batch_size 10 + + +## Citation + @article{corso2022diffdock, + title={DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking}, + author = {Corso, Gabriele and Stärk, Hannes and Jing, Bowen and Barzilay, Regina and Jaakkola, Tommi}, + journal={arXiv preprint arXiv:2210.01776}, + year={2022} + } + +## License +MIT + +![Alt Text](visualizations/example_6agt_symmetric.gif) diff --git a/app.py b/app.py new file mode 100644 index 0000000000000000000000000000000000000000..e517e4f2f795f7a184352bfc6d31edc5a434bbff --- /dev/null +++ b/app.py @@ -0,0 +1,610 @@ +import gradio as gr +import os + +import copy +import os +import torch + +import subprocess + + +import time +from argparse import ArgumentParser, Namespace, FileType +from rdkit.Chem import RemoveHs +from functools import partial +import numpy as np +import pandas as pd +from rdkit import RDLogger +from rdkit.Chem import MolFromSmiles, AddHs +from torch_geometric.loader import DataLoader +import yaml +import sys +import csv + +csv.field_size_limit(sys.maxsize) + +print(torch.__version__) +os.makedirs("data/esm2_output", exist_ok=True) +os.makedirs("results", exist_ok=True) +from datasets.process_mols import ( + read_molecule, + generate_conformer, + write_mol_with_coords, +) +from datasets.pdbbind import PDBBind +from utils.diffusion_utils import t_to_sigma as t_to_sigma_compl, get_t_schedule +from utils.sampling import randomize_position, sampling +from utils.utils import get_model +from utils.visualise import PDBFile +from tqdm import tqdm +from datasets.esm_embedding_preparation import esm_embedding_prep +import subprocess + +device = torch.device("cuda" if torch.cuda.is_available() else "cpu") + +with open(f"workdir/paper_score_model/model_parameters.yml") as f: + score_model_args = Namespace(**yaml.full_load(f)) + +with open(f"workdir/paper_confidence_model/model_parameters.yml") as f: + confidence_args = Namespace(**yaml.full_load(f)) + +import shutil + +t_to_sigma = partial(t_to_sigma_compl, args=score_model_args) + +model = get_model(score_model_args, device, t_to_sigma=t_to_sigma, no_parallel=True) +state_dict = torch.load( + f"workdir/paper_score_model/best_ema_inference_epoch_model.pt", + map_location=torch.device("cpu"), +) +model.load_state_dict(state_dict, strict=True) +model = model.to(device) +model.eval() + +confidence_model = get_model( + confidence_args, + device, + t_to_sigma=t_to_sigma, + no_parallel=True, + confidence_mode=True, +) +state_dict = torch.load( + f"workdir/paper_confidence_model/best_model_epoch75.pt", + map_location=torch.device("cpu"), +) +confidence_model.load_state_dict(state_dict, strict=True) +confidence_model = confidence_model.to(device) +confidence_model.eval() + + +def get_pdb(pdb_code="", filepath=""): + try: + return filepath.name + except AttributeError as e: + if pdb_code is None or pdb_code == "": + return None + else: + os.system(f"wget -qnc https://files.rcsb.org/view/{pdb_code}.pdb") + return f"{pdb_code}.pdb" + + +def get_ligand(smiles="", filepath=""): + if smiles is None or smiles == "": + try: + return filepath.name + except AttributeError as e: + return None + else: + return smiles + + +def read_mol(molpath): + with open(molpath, "r") as fp: + lines = fp.readlines() + mol = "" + for l in lines: + mol += l + return mol + + +def molecule(input_pdb, ligand_pdb, original_ligand): + + structure = read_mol(input_pdb) + mol = read_mol(ligand_pdb) + + try: + ligand = read_mol(original_ligand.name) + _, ext = os.path.splitext(original_ligand.name) + lig_str_1 = """let original_ligand = `""" + ligand + """`""" + lig_str_2 = f""" + viewer.addModel( original_ligand, "{ext[1:]}" ); + viewer.getModel(2).setStyle({{stick:{{colorscheme:"greenCarbon"}}}});""" + except AttributeError as e: + ligand = None + lig_str_1 = "" + lig_str_2 = "" + + x = ( + """ + + + + + + + + + + +
+ Uploaded ligand position + Predicted ligand position +
+
+ + + """ + ) + + return f"""""" + + +import sys + + +def esm(protein_path, out_file): + print("running esm") + esm_embedding_prep(out_file, protein_path) + # create args object with defaults + os.environ["HOME"] = "esm/model_weights" + subprocess.call( + f"python esm/scripts/extract.py esm2_t33_650M_UR50D {out_file} data/esm2_output --repr_layers 33 --include per_tok", + shell=True, + env=os.environ, + ) + + +def update(inp, file, ligand_inp, ligand_file, n_it, n_samples, actual_steps, no_final_step_noise): + pdb_path = get_pdb(inp, file) + ligand_path = get_ligand(ligand_inp, ligand_file) + + esm( + pdb_path, + f"data/{os.path.basename(pdb_path)}_prepared_for_esm.fasta", + ) + tr_schedule = get_t_schedule(inference_steps=n_it) + rot_schedule = tr_schedule + tor_schedule = tr_schedule + print("common t schedule", tr_schedule) + ( + failures, + skipped, + confidences_list, + names_list, + run_times, + min_self_distances_list, + ) = ( + 0, + 0, + [], + [], + [], + [], + ) + N = n_samples # number of samples to generate + protein_path_list = [pdb_path] + ligand_descriptions = [ligand_path] + no_random = False + ode = False + no_final_step_noise = no_final_step_noise + out_dir = "results/" + test_dataset = PDBBind( + transform=None, + root="", + protein_path_list=protein_path_list, + ligand_descriptions=ligand_descriptions, + receptor_radius=score_model_args.receptor_radius, + cache_path="data/cache", + remove_hs=score_model_args.remove_hs, + max_lig_size=None, + c_alpha_max_neighbors=score_model_args.c_alpha_max_neighbors, + matching=False, + keep_original=False, + popsize=score_model_args.matching_popsize, + maxiter=score_model_args.matching_maxiter, + all_atoms=score_model_args.all_atoms, + atom_radius=score_model_args.atom_radius, + atom_max_neighbors=score_model_args.atom_max_neighbors, + esm_embeddings_path="data/esm2_output", + require_ligand=True, + num_workers=1, + keep_local_structures=False, + ) + test_loader = DataLoader(dataset=test_dataset, batch_size=1, shuffle=False) + confidence_test_dataset = PDBBind( + transform=None, + root="", + protein_path_list=protein_path_list, + ligand_descriptions=ligand_descriptions, + receptor_radius=confidence_args.receptor_radius, + cache_path="data/cache", + remove_hs=confidence_args.remove_hs, + max_lig_size=None, + c_alpha_max_neighbors=confidence_args.c_alpha_max_neighbors, + matching=False, + keep_original=False, + popsize=confidence_args.matching_popsize, + maxiter=confidence_args.matching_maxiter, + all_atoms=confidence_args.all_atoms, + atom_radius=confidence_args.atom_radius, + atom_max_neighbors=confidence_args.atom_max_neighbors, + esm_embeddings_path="data/esm2_output", + require_ligand=True, + num_workers=1, + ) + confidence_complex_dict = {d.name: d for d in confidence_test_dataset} + for idx, orig_complex_graph in tqdm(enumerate(test_loader)): + if ( + confidence_model is not None + and not ( + confidence_args.use_original_model_cache + or confidence_args.transfer_weights + ) + and orig_complex_graph.name[0] not in confidence_complex_dict.keys() + ): + skipped += 1 + print( + f"HAPPENING | The confidence dataset did not contain {orig_complex_graph.name[0]}. We are skipping this complex." + ) + continue + try: + data_list = [copy.deepcopy(orig_complex_graph) for _ in range(N)] + randomize_position( + data_list, + score_model_args.no_torsion, + no_random, + score_model_args.tr_sigma_max, + ) + pdb = None + lig = orig_complex_graph.mol[0] + visualization_list = [] + for graph in data_list: + pdb = PDBFile(lig) + pdb.add(lig, 0, 0) + pdb.add( + ( + orig_complex_graph["ligand"].pos + + orig_complex_graph.original_center + ) + .detach() + .cpu(), + 1, + 0, + ) + pdb.add( + (graph["ligand"].pos + graph.original_center).detach().cpu(), + part=1, + order=1, + ) + visualization_list.append(pdb) + + start_time = time.time() + if confidence_model is not None and not ( + confidence_args.use_original_model_cache + or confidence_args.transfer_weights + ): + confidence_data_list = [ + copy.deepcopy(confidence_complex_dict[orig_complex_graph.name[0]]) + for _ in range(N) + ] + else: + confidence_data_list = None + + data_list, confidence = sampling( + data_list=data_list, + model=model, + inference_steps=actual_steps, + tr_schedule=tr_schedule, + rot_schedule=rot_schedule, + tor_schedule=tor_schedule, + device=device, + t_to_sigma=t_to_sigma, + model_args=score_model_args, + no_random=no_random, + ode=ode, + visualization_list=visualization_list, + confidence_model=confidence_model, + confidence_data_list=confidence_data_list, + confidence_model_args=confidence_args, + batch_size=1, + no_final_step_noise=no_final_step_noise, + ) + ligand_pos = np.asarray( + [ + complex_graph["ligand"].pos.cpu().numpy() + + orig_complex_graph.original_center.cpu().numpy() + for complex_graph in data_list + ] + ) + run_times.append(time.time() - start_time) + + if confidence is not None and isinstance( + confidence_args.rmsd_classification_cutoff, list + ): + confidence = confidence[:, 0] + if confidence is not None: + confidence = confidence.cpu().numpy() + re_order = np.argsort(confidence)[::-1] + confidence = confidence[re_order] + confidences_list.append(confidence) + ligand_pos = ligand_pos[re_order] + write_dir = ( + f'{out_dir}/index{idx}_{data_list[0]["name"][0].replace("/","-")}' + ) + os.makedirs(write_dir, exist_ok=True) + confidences = [] + for rank, pos in enumerate(ligand_pos): + mol_pred = copy.deepcopy(lig) + if score_model_args.remove_hs: + mol_pred = RemoveHs(mol_pred) + if rank == 0: + write_mol_with_coords( + mol_pred, pos, os.path.join(write_dir, f"rank{rank+1}.sdf") + ) + confidences.append(confidence[rank]) + write_mol_with_coords( + mol_pred, + pos, + os.path.join( + write_dir, f"rank{rank+1}_confidence{confidence[rank]:.2f}.sdf" + ), + ) + self_distances = np.linalg.norm( + ligand_pos[:, :, None, :] - ligand_pos[:, None, :, :], axis=-1 + ) + self_distances = np.where( + np.eye(self_distances.shape[2]), np.inf, self_distances + ) + min_self_distances_list.append(np.min(self_distances, axis=(1, 2))) + + filenames = [] + if confidence is not None: + for rank, batch_idx in enumerate(re_order): + visualization_list[batch_idx].write( + os.path.join(write_dir, f"rank{rank+1}_reverseprocess.pdb") + ) + filenames.append( + os.path.join(write_dir, f"rank{rank+1}_reverseprocess.pdb") + ) + else: + for rank, batch_idx in enumerate(ligand_pos): + visualization_list[batch_idx].write( + os.path.join(write_dir, f"rank{rank+1}_reverseprocess.pdb") + ) + filenames.append( + os.path.join(write_dir, f"rank{rank+1}_reverseprocess.pdb") + ) + names_list.append(orig_complex_graph.name[0]) + except Exception as e: + print("Failed on", orig_complex_graph["name"], e) + failures += 1 + return None + # zip outputs + zippath = shutil.make_archive( + os.path.join("results", os.path.basename(pdb_path)), "zip", write_dir + ) + print("Zipped outputs to", zippath) + labels = [ + f"rank {i+1}, confidence {confidences[i]:.2f}" for i in range(len(filenames)) + ] + + torch.cuda.empty_cache() + return ( + molecule(pdb_path, filenames[0], ligand_file), + gr.Dropdown.update(choices=labels, value=labels[0]), + filenames, + pdb_path, + zippath, + ) + + +def updateView(out, filenames, pdb, ligand_file): + print("updating view") + i = out # int(out.replace("rank", "")) + print(i) + i = int(i.split(",")[0].replace("rank", "")) - 1 + return molecule(pdb, filenames[i], ligand_file) + + +demo = gr.Blocks() + +with demo: + gr.Markdown("# DiffDock") + gr.Markdown( + ">**DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking**, Corso, Gabriele and Stärk, Hannes and Jing, Bowen and Barzilay, Regina and Jaakkola, Tommi, arXiv:2210.01776 [GitHub](https://github.com/gcorso/diffdock)" + ) + gr.Markdown("") + with gr.Box(): + with gr.Row(): + with gr.Column(): + gr.Markdown("## Protein") + inp = gr.Textbox( + placeholder="PDB Code or upload file below", label="Input structure" + ) + file = gr.File(file_count="single", label="Input PDB") + with gr.Column(): + gr.Markdown("## Ligand") + ligand_inp = gr.Textbox( + placeholder="Provide SMILES input or upload mol2/sdf file below", + label="SMILES string", + ) + ligand_file = gr.File(file_count="single", label="Input Ligand") + n_it = gr.Slider(value=20, + minimum=10, maximum=40, label="Number of inference steps", step=1 + ) + actual_steps = gr.Slider(value=18, + minimum=10, maximum=40, label="Number of actual inference steps", step=1 + ) + n_samples = gr.Slider(value=40, + minimum=10, maximum=40, label="Number of samples", step=1 + ) + no_final_step_noise = gr.Checkbox(value=True,label="No final step noise" + ) + + btn = gr.Button("Run predictions") + + gr.Markdown("## Output") + pdb = gr.Variable() + filenames = gr.Variable() + out = gr.Dropdown(interactive=True, label="Ranked samples") + mol = gr.HTML() + output_file = gr.File(file_count="single", label="Output files") + gr.Examples( + [ + [ + "6w70", + "examples/6w70.pdb", + "COc1ccc(cc1)n2c3c(c(n2)C(=O)N)CCN(C3=O)c4ccc(cc4)N5CCCCC5=O", + "examples/6w70_ligand.sdf", + 20, + 10, + 18, + True + ], + [ + "6moa", + "examples/6moa_protein_processed.pdb", + "", + "examples/6moa_ligand.sdf", + 20, + 10, + 18, + True + ], + [ + "", + "examples/6o5u_protein_processed.pdb", + "", + "examples/6o5u_ligand.sdf", + 20, + 10, + 18, + True + ], + [ + "", + "examples/6o5u_protein_processed.pdb", + "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)O", + "examples/6o5u_ligand.sdf", + 20, + 10, + 18, + True + ], + [ + "", + "examples/6o5u_protein_processed.pdb", + "", + "examples/6o5u_ligand.sdf", + 20, + 10, + 18, + True + ], + [ + "", + "examples/6ahs_protein_processed.pdb", + "", + "examples/6ahs_ligand.sdf", + 20, + 10, + 18, + True + ], + ], + [inp, file, ligand_inp, ligand_file, n_it, n_samples, actual_steps, no_final_step_noise], + [mol, out, filenames, pdb, output_file], + # fn=update, + # cache_examples=True, + ) + btn.click( + fn=update, + inputs=[inp, file, ligand_inp, ligand_file, n_it, n_samples, actual_steps, no_final_step_noise], + outputs=[mol, out, filenames, pdb, output_file], + ) + out.change(fn=updateView, inputs=[out, filenames, pdb, ligand_file], outputs=mol) +demo.launch() diff --git a/baselines/baseline_evaluation.py b/baselines/baseline_evaluation.py new file mode 100644 index 0000000000000000000000000000000000000000..6ce83de2d0bb471c0b78e5935679b141c3518a3a --- /dev/null +++ b/baselines/baseline_evaluation.py @@ -0,0 +1,219 @@ +# small script to extract the ligand and save it in a separate file because GNINA will use the ligand position as initial pose +import os + +import plotly.express as px +import time +from argparse import FileType, ArgumentParser + +import numpy as np +import pandas as pd +import wandb +from biopandas.pdb import PandasPdb +from rdkit import Chem + +from tqdm import tqdm + +from datasets.pdbbind import read_mol +from datasets.process_mols import read_molecule +from utils.utils import read_strings_from_txt, get_symmetry_rmsd + +parser = ArgumentParser() +parser.add_argument('--config', type=FileType(mode='r'), default=None) +parser.add_argument('--run_name', type=str, default='gnina_results', help='') +parser.add_argument('--data_dir', type=str, default='data/PDBBind_processed', help='') +parser.add_argument('--results_path', type=str, default='results/user_inference', help='Path to folder with trained model and hyperparameters') +parser.add_argument('--file_suffix', type=str, default='_baseline_ligand.pdb', help='Path to folder with trained model and hyperparameters') +parser.add_argument('--project', type=str, default='ligbind_inf', help='') +parser.add_argument('--wandb', action='store_true', default=False, help='') +parser.add_argument('--file_to_exclude', type=str, default=None, help='') +parser.add_argument('--all_dirs_in_results', action='store_true', default=True, help='Evaluate all directories in the results path instead of using directly looking for the names') +parser.add_argument('--num_predictions', type=int, default=10, help='') +parser.add_argument('--no_id_in_filename', action='store_true', default=False, help='') +args = parser.parse_args() + +print('Reading paths and names.') +names = read_strings_from_txt(f'data/splits/timesplit_test') +names_no_rec_overlap = read_strings_from_txt(f'data/splits/timesplit_test_no_rec_overlap') +results_path_containments = os.listdir(args.results_path) + +if args.wandb: + wandb.init( + entity='coarse-graining-mit', + settings=wandb.Settings(start_method="fork"), + project=args.project, + name=args.run_name, + config=args + ) + +all_times = [] +successful_names_list = [] +rmsds_list = [] +centroid_distances_list = [] +min_cross_distances_list = [] +min_self_distances_list = [] +without_rec_overlap_list = [] +start_time = time.time() +for i, name in enumerate(tqdm(names)): + mol = read_mol(args.data_dir, name, remove_hs=True) + mol = Chem.RemoveAllHs(mol) + orig_ligand_pos = np.array(mol.GetConformer().GetPositions()) + + if args.all_dirs_in_results: + directory_with_name = [directory for directory in results_path_containments if name in directory][0] + ligand_pos = [] + for i in range(args.num_predictions): + file_paths = os.listdir(os.path.join(args.results_path, directory_with_name)) + file_path = [path for path in file_paths if f'rank{i+1}' in path][0] + if args.file_to_exclude is not None and args.file_to_exclude in file_path: continue + mol_pred = read_molecule(os.path.join(args.results_path, directory_with_name, file_path),remove_hs=True, sanitize=True) + mol_pred = Chem.RemoveAllHs(mol_pred) + ligand_pos.append(mol_pred.GetConformer().GetPositions()) + ligand_pos = np.asarray(ligand_pos) + else: + if not os.path.exists(os.path.join(args.results_path, name, f'{"" if args.no_id_in_filename else name}{args.file_suffix}')): raise Exception('path did not exists:', os.path.join(args.results_path, name, f'{"" if args.no_id_in_filename else name}{args.file_suffix}')) + mol_pred = read_molecule(os.path.join(args.results_path, name, f'{"" if args.no_id_in_filename else name}{args.file_suffix}'), remove_hs=True, sanitize=True) + if mol_pred == None: + print("Skipping ", name, ' because RDKIT could not read it.') + continue + mol_pred = Chem.RemoveAllHs(mol_pred) + ligand_pos = np.asarray([np.array(mol_pred.GetConformer(i).GetPositions()) for i in range(args.num_predictions)]) + try: + rmsd = get_symmetry_rmsd(mol, orig_ligand_pos, [l for l in ligand_pos], mol_pred) + except Exception as e: + print("Using non corrected RMSD because of the error:", e) + rmsd = np.sqrt(((ligand_pos - orig_ligand_pos) ** 2).sum(axis=2).mean(axis=1)) + + rmsds_list.append(rmsd) + centroid_distances_list.append(np.linalg.norm(ligand_pos.mean(axis=1) - orig_ligand_pos[None,:].mean(axis=1), axis=1)) + + rec_path = os.path.join(args.data_dir, name, f'{name}_protein_processed.pdb') + if not os.path.exists(rec_path): + rec_path = os.path.join(args.data_dir, name,f'{name}_protein_obabel_reduce.pdb') + rec = PandasPdb().read_pdb(rec_path) + rec_df = rec.df['ATOM'] + receptor_pos = rec_df[['x_coord', 'y_coord', 'z_coord']].to_numpy().squeeze().astype(np.float32) + receptor_pos = np.tile(receptor_pos, (args.num_predictions, 1, 1)) + + cross_distances = np.linalg.norm(receptor_pos[:, :, None, :] - ligand_pos[:, None, :, :], axis=-1) + self_distances = np.linalg.norm(ligand_pos[:, :, None, :] - ligand_pos[:, None, :, :], axis=-1) + self_distances = np.where(np.eye(self_distances.shape[2]), np.inf, self_distances) + min_cross_distances_list.append(np.min(cross_distances, axis=(1,2))) + min_self_distances_list.append(np.min(self_distances, axis=(1, 2))) + successful_names_list.append(name) + without_rec_overlap_list.append(1 if name in names_no_rec_overlap else 0) +performance_metrics = {} +for overlap in ['', 'no_overlap_']: + if 'no_overlap_' == overlap: + without_rec_overlap = np.array(without_rec_overlap_list, dtype=bool) + rmsds = np.array(rmsds_list)[without_rec_overlap] + centroid_distances = np.array(centroid_distances_list)[without_rec_overlap] + min_cross_distances = np.array(min_cross_distances_list)[without_rec_overlap] + min_self_distances = np.array(min_self_distances_list)[without_rec_overlap] + successful_names = np.array(successful_names_list)[without_rec_overlap] + else: + rmsds = np.array(rmsds_list) + centroid_distances = np.array(centroid_distances_list) + min_cross_distances = np.array(min_cross_distances_list) + min_self_distances = np.array(min_self_distances_list) + successful_names = np.array(successful_names_list) + + np.save(os.path.join(args.results_path, f'{overlap}rmsds.npy'), rmsds) + np.save(os.path.join(args.results_path, f'{overlap}names.npy'), successful_names) + np.save(os.path.join(args.results_path, f'{overlap}min_cross_distances.npy'), np.array(min_cross_distances)) + np.save(os.path.join(args.results_path, f'{overlap}min_self_distances.npy'), np.array(min_self_distances)) + + performance_metrics.update({ + f'{overlap}steric_clash_fraction': (100 * (min_cross_distances < 0.4).sum() / len(min_cross_distances) / args.num_predictions).__round__(2), + f'{overlap}self_intersect_fraction': (100 * (min_self_distances < 0.4).sum() / len(min_self_distances) / args.num_predictions).__round__(2), + f'{overlap}mean_rmsd': rmsds[:,0].mean(), + f'{overlap}rmsds_below_2': (100 * (rmsds[:,0] < 2).sum() / len(rmsds[:,0])), + f'{overlap}rmsds_below_5': (100 * (rmsds[:,0] < 5).sum() / len(rmsds[:,0])), + f'{overlap}rmsds_percentile_25': np.percentile(rmsds[:,0], 25).round(2), + f'{overlap}rmsds_percentile_50': np.percentile(rmsds[:,0], 50).round(2), + f'{overlap}rmsds_percentile_75': np.percentile(rmsds[:,0], 75).round(2), + + f'{overlap}mean_centroid': centroid_distances[:,0].mean().__round__(2), + f'{overlap}centroid_below_2': (100 * (centroid_distances[:,0] < 2).sum() / len(centroid_distances[:,0])).__round__(2), + f'{overlap}centroid_below_5': (100 * (centroid_distances[:,0] < 5).sum() / len(centroid_distances[:,0])).__round__(2), + f'{overlap}centroid_percentile_25': np.percentile(centroid_distances[:,0], 25).round(2), + f'{overlap}centroid_percentile_50': np.percentile(centroid_distances[:,0], 50).round(2), + f'{overlap}centroid_percentile_75': np.percentile(centroid_distances[:,0], 75).round(2), + }) + + top5_rmsds = np.min(rmsds[:, :5], axis=1) + top5_centroid_distances = centroid_distances[np.arange(rmsds.shape[0])[:,None],np.argsort(rmsds[:, :5], axis=1)][:,0] + top5_min_cross_distances = min_cross_distances[np.arange(rmsds.shape[0])[:,None],np.argsort(rmsds[:, :5], axis=1)][:,0] + top5_min_self_distances = min_self_distances[np.arange(rmsds.shape[0])[:,None],np.argsort(rmsds[:, :5], axis=1)][:,0] + performance_metrics.update({ + f'{overlap}top5_steric_clash_fraction': (100 * (top5_min_cross_distances < 0.4).sum() / len(top5_min_cross_distances)).__round__(2), + f'{overlap}top5_self_intersect_fraction': (100 * (top5_min_self_distances < 0.4).sum() / len(top5_min_self_distances)).__round__(2), + f'{overlap}top5_rmsds_below_2': (100 * (top5_rmsds < 2).sum() / len(top5_rmsds)).__round__(2), + f'{overlap}top5_rmsds_below_5': (100 * (top5_rmsds < 5).sum() / len(top5_rmsds)).__round__(2), + f'{overlap}top5_rmsds_percentile_25': np.percentile(top5_rmsds, 25).round(2), + f'{overlap}top5_rmsds_percentile_50': np.percentile(top5_rmsds, 50).round(2), + f'{overlap}top5_rmsds_percentile_75': np.percentile(top5_rmsds, 75).round(2), + + f'{overlap}top5_centroid_below_2': (100 * (top5_centroid_distances < 2).sum() / len(top5_centroid_distances)).__round__(2), + f'{overlap}top5_centroid_below_5': (100 * (top5_centroid_distances < 5).sum() / len(top5_centroid_distances)).__round__(2), + f'{overlap}top5_centroid_percentile_25': np.percentile(top5_centroid_distances, 25).round(2), + f'{overlap}top5_centroid_percentile_50': np.percentile(top5_centroid_distances, 50).round(2), + f'{overlap}top5_centroid_percentile_75': np.percentile(top5_centroid_distances, 75).round(2), + }) + + + top10_rmsds = np.min(rmsds[:, :10], axis=1) + top10_centroid_distances = centroid_distances[np.arange(rmsds.shape[0])[:,None],np.argsort(rmsds[:, :10], axis=1)][:,0] + top10_min_cross_distances = min_cross_distances[np.arange(rmsds.shape[0])[:,None],np.argsort(rmsds[:, :10], axis=1)][:,0] + top10_min_self_distances = min_self_distances[np.arange(rmsds.shape[0])[:,None],np.argsort(rmsds[:, :10], axis=1)][:,0] + performance_metrics.update({ + f'{overlap}top10_self_intersect_fraction': (100 * (top10_min_self_distances < 0.4).sum() / len(top10_min_self_distances)).__round__(2), + f'{overlap}top10_steric_clash_fraction': ( 100 * (top10_min_cross_distances < 0.4).sum() / len(top10_min_cross_distances)).__round__(2), + f'{overlap}top10_rmsds_below_2': (100 * (top10_rmsds < 2).sum() / len(top10_rmsds)).__round__(2), + f'{overlap}top10_rmsds_below_5': (100 * (top10_rmsds < 5).sum() / len(top10_rmsds)).__round__(2), + f'{overlap}top10_rmsds_percentile_25': np.percentile(top10_rmsds, 25).round(2), + f'{overlap}top10_rmsds_percentile_50': np.percentile(top10_rmsds, 50).round(2), + f'{overlap}top10_rmsds_percentile_75': np.percentile(top10_rmsds, 75).round(2), + + f'{overlap}top10_centroid_below_2': (100 * (top10_centroid_distances < 2).sum() / len(top10_centroid_distances)).__round__(2), + f'{overlap}top10_centroid_below_5': (100 * (top10_centroid_distances < 5).sum() / len(top10_centroid_distances)).__round__(2), + f'{overlap}top10_centroid_percentile_25': np.percentile(top10_centroid_distances, 25).round(2), + f'{overlap}top10_centroid_percentile_50': np.percentile(top10_centroid_distances, 50).round(2), + f'{overlap}top10_centroid_percentile_75': np.percentile(top10_centroid_distances, 75).round(2), + }) +for k in performance_metrics: + print(k, performance_metrics[k]) + +if args.wandb: + wandb.log(performance_metrics) + histogram_metrics_list = [('rmsd', rmsds[:,0]), + ('centroid_distance', centroid_distances[:,0]), + ('mean_rmsd', rmsds[:,0]), + ('mean_centroid_distance', centroid_distances[:,0])] + histogram_metrics_list.append(('top5_rmsds', top5_rmsds)) + histogram_metrics_list.append(('top5_centroid_distances', top5_centroid_distances)) + histogram_metrics_list.append(('top10_rmsds', top10_rmsds)) + histogram_metrics_list.append(('top10_centroid_distances', top10_centroid_distances)) + + os.makedirs(f'.plotly_cache/baseline_cache', exist_ok=True) + images = [] + for metric_name, metric in histogram_metrics_list: + d = {args.results_path: metric} + df = pd.DataFrame(data=d) + fig = px.ecdf(df, width=900, height=600, range_x=[0, 40]) + fig.add_vline(x=2, annotation_text='2 A;', annotation_font_size=20, annotation_position="top right", + line_dash='dash', line_color='firebrick', annotation_font_color='firebrick') + fig.add_vline(x=5, annotation_text='5 A;', annotation_font_size=20, annotation_position="top right", + line_dash='dash', line_color='green', annotation_font_color='green') + fig.update_xaxes(title=f'{metric_name} in Angstrom', title_font={"size": 20}, tickfont={"size": 20}) + fig.update_yaxes(title=f'Fraction of predictions with lower error', title_font={"size": 20}, + tickfont={"size": 20}) + fig.update_layout(autosize=False, margin={'l': 0, 'r': 0, 't': 0, 'b': 0}, plot_bgcolor='white', + paper_bgcolor='white', legend_title_text='Method', legend_title_font_size=17, + legend=dict(yanchor="bottom", y=0.1, xanchor="right", x=0.99, font=dict(size=17), ), ) + fig.update_xaxes(showgrid=True, gridcolor='lightgrey') + fig.update_yaxes(showgrid=True, gridcolor='lightgrey') + + fig.write_image(os.path.join(f'.plotly_cache/baseline_cache', f'{metric_name}.png')) + wandb.log({metric_name: wandb.Image(os.path.join(f'.plotly_cache/baseline_cache', f'{metric_name}.png'), caption=f"{metric_name}")}) + images.append(wandb.Image(os.path.join(f'.plotly_cache/baseline_cache', f'{metric_name}.png'), caption=f"{metric_name}")) + wandb.log({'images': images}) \ No newline at end of file diff --git a/baselines/baseline_gnina.py b/baselines/baseline_gnina.py new file mode 100644 index 0000000000000000000000000000000000000000..cd1507073e1802a3ed6d87f12cca3e753f881fec --- /dev/null +++ b/baselines/baseline_gnina.py @@ -0,0 +1,175 @@ +# small script to extract the ligand and save it in a separate file because GNINA will use the ligand position as +# initial pose +import os +import shutil +import subprocess +import sys + +import time +from argparse import ArgumentParser, FileType +from datetime import datetime + +import numpy as np +import pandas as pd +from biopandas.pdb import PandasPdb +from rdkit import Chem +from rdkit.Chem import AllChem, MolToPDBFile +from scipy.spatial.distance import cdist + +from datasets.pdbbind import read_mol +from utils.utils import read_strings_from_txt + +parser = ArgumentParser() +parser.add_argument('--data_dir', type=str, default='data/PDBBind_processed', help='') +parser.add_argument('--file_suffix', type=str, default='_baseline_ligand', help='Path to folder with trained model and hyperparameters') +parser.add_argument('--results_path', type=str, default='results/gnina_predictions', help='') +parser.add_argument('--complex_names_path', type=str, default='data/splits/timesplit_test', help='') +parser.add_argument('--seed_molecules_path', type=str, default=None, help='Use the molecules at seed molecule path as initialization and only search around them') +parser.add_argument('--seed_molecule_filename', type=str, default='equibind_corrected.sdf', help='Use the molecules at seed molecule path as initialization and only search around them') +parser.add_argument('--smina', action='store_true', default=False, help='') +parser.add_argument('--no_gpu', action='store_true', default=False, help='') +parser.add_argument('--exhaustiveness', type=int, default=8, help='') +parser.add_argument('--num_cpu', type=int, default=16, help='') +parser.add_argument('--pocket_mode', action='store_true', default=False, help='') +parser.add_argument('--pocket_cutoff', type=int, default=5, help='') +parser.add_argument('--num_modes', type=int, default=10, help='') +parser.add_argument('--autobox_add', type=int, default=4, help='') +parser.add_argument('--use_p2rank_pocket', action='store_true', default=False, help='') +parser.add_argument('--skip_p2rank', action='store_true', default=False, help='') +parser.add_argument('--prank_path', type=str, default='/Users/hstark/projects/p2rank_2.3/prank', help='') +parser.add_argument('--skip_existing', action='store_true', default=False, help='') + + + + + +args = parser.parse_args() + +class Logger(object): + def __init__(self, logpath, syspart=sys.stdout): + self.terminal = syspart + self.log = open(logpath, "a") + + def write(self, message): + self.terminal.write(message) + self.log.write(message) + self.log.flush() + + def flush(self): + # this flush method is needed for python 3 compatibility. + # this handles the flush command by doing nothing. + # you might want to specify some extra behavior here. + pass + + +def log(*args): + print(f'[{datetime.now()}]', *args) + + +# parameters +names = read_strings_from_txt(args.complex_names_path) + +if os.path.exists(args.results_path) and not args.skip_existing: + shutil.rmtree(args.results_path) +os.makedirs(args.results_path, exist_ok=True) +sys.stdout = Logger(logpath=f'{args.results_path}/gnina.log', syspart=sys.stdout) +sys.stderr = Logger(logpath=f'{args.results_path}/error.log', syspart=sys.stderr) + +p2rank_cache_path = "results/.p2rank_cache" +if args.use_p2rank_pocket and not args.skip_p2rank: + os.makedirs(p2rank_cache_path, exist_ok=True) + pdb_files_cache = os.path.join(p2rank_cache_path,'pdb_files') + os.makedirs(pdb_files_cache, exist_ok=True) + with open(f"{p2rank_cache_path}/pdb_list_p2rank.txt", "w") as out: + for name in names: + shutil.copy(os.path.join(args.data_dir, name, f'{name}_protein_processed.pdb'), f'{pdb_files_cache}/{name}_protein_processed.pdb') + out.write(os.path.join('pdb_files', f'{name}_protein_processed.pdb\n')) + cmd = f"bash {args.prank_path} predict {p2rank_cache_path}/pdb_list_p2rank.txt -o {p2rank_cache_path}/p2rank_output -threads 4" + os.system(cmd) + + +all_times = [] +start_time = time.time() +for i, name in enumerate(names): + os.makedirs(os.path.join(args.results_path, name), exist_ok=True) + log('\n') + log(f'complex {i} of {len(names)}') + # call gnina to find binding pose + rec_path = os.path.join(args.data_dir, name, f'{name}_protein_processed.pdb') + prediction_output_name = os.path.join(args.results_path, name, f'{name}{args.file_suffix}.pdb') + log_path = os.path.join(args.results_path, name, f'{name}{args.file_suffix}.log') + if args.seed_molecules_path is not None: seed_mol_path = os.path.join(args.seed_molecules_path, name, f'{args.seed_molecule_filename}') + if args.skip_existing and os.path.exists(prediction_output_name): continue + + if args.pocket_mode: + mol = read_mol(args.data_dir, name, remove_hs=False) + rec = PandasPdb().read_pdb(rec_path) + rec_df = rec.get(s='c-alpha') + rec_pos = rec_df[['x_coord', 'y_coord', 'z_coord']].to_numpy().squeeze().astype(np.float32) + lig_pos = mol.GetConformer().GetPositions() + d = cdist(rec_pos, lig_pos) + label = np.any(d < args.pocket_cutoff, axis=1) + + if np.any(label): + center_pocket = rec_pos[label].mean(axis=0) + else: + print("No pocket residue below minimum distance ", args.pocket_cutoff, "taking closest at", np.min(d)) + center_pocket = rec_pos[np.argmin(np.min(d, axis=1)[0])] + radius_pocket = np.max(np.linalg.norm(lig_pos - center_pocket[None, :], axis=1)) + diameter_pocket = radius_pocket * 2 + center_x = center_pocket[0] + size_x = diameter_pocket + 8 + center_y = center_pocket[1] + size_y = diameter_pocket + 8 + center_z = center_pocket[2] + size_z = diameter_pocket + 8 + + + mol_rdkit = read_mol(args.data_dir, name, remove_hs=False) + single_time = time.time() + + mol_rdkit.RemoveAllConformers() + ps = AllChem.ETKDGv2() + id = AllChem.EmbedMolecule(mol_rdkit, ps) + if id == -1: + print('rdkit pos could not be generated without using random pos. using random pos now.') + ps.useRandomCoords = True + AllChem.EmbedMolecule(mol_rdkit, ps) + AllChem.MMFFOptimizeMolecule(mol_rdkit, confId=0) + rdkit_mol_path = os.path.join(args.data_dir, name, f'{name}_rdkit_ligand.pdb') + MolToPDBFile(mol_rdkit, rdkit_mol_path) + + fallback_without_p2rank = False + if args.use_p2rank_pocket: + df = pd.read_csv(f'{p2rank_cache_path}/p2rank_output/{name}_protein_processed.pdb_predictions.csv') + rdkit_lig_pos = mol_rdkit.GetConformer().GetPositions() + diameter_pocket = np.max(cdist(rdkit_lig_pos, rdkit_lig_pos)) + size_x = diameter_pocket + args.autobox_add * 2 + size_y = diameter_pocket + args.autobox_add * 2 + size_z = diameter_pocket + args.autobox_add * 2 + if df.empty: + fallback_without_p2rank = True + else: + center_x = df.iloc[0][' center_x'] + center_y = df.iloc[0][' center_y'] + center_z = df.iloc[0][' center_z'] + + + + log(f'processing {rec_path}') + if not args.pocket_mode and not args.use_p2rank_pocket or fallback_without_p2rank: + return_code = subprocess.run( + f"gnina --receptor {rec_path} --ligand {rdkit_mol_path} --num_modes {args.num_modes} -o {prediction_output_name} {'--no_gpu' if args.no_gpu else ''} --autobox_ligand {rec_path if args.seed_molecules_path is None else seed_mol_path} --autobox_add {args.autobox_add} --log {log_path} --exhaustiveness {args.exhaustiveness} --cpu {args.num_cpu} {'--cnn_scoring none' if args.smina else ''}", + shell=True) + else: + return_code = subprocess.run( + f"gnina --receptor {rec_path} --ligand {rdkit_mol_path} --num_modes {args.num_modes} -o {prediction_output_name} {'--no_gpu' if args.no_gpu else ''} --log {log_path} --exhaustiveness {args.exhaustiveness} --cpu {args.num_cpu} {'--cnn_scoring none' if args.smina else ''} --center_x {center_x} --center_y {center_y} --center_z {center_z} --size_x {size_x} --size_y {size_y} --size_z {size_z}", + shell=True) + log(return_code) + all_times.append(time.time() - single_time) + + log("single time: --- %s seconds ---" % (time.time() - single_time)) + log("time so far: --- %s seconds ---" % (time.time() - start_time)) + log('\n') +log(all_times) +log("--- %s seconds ---" % (time.time() - start_time)) diff --git a/baselines/baseline_run_tankbind_parallel.sh b/baselines/baseline_run_tankbind_parallel.sh new file mode 100644 index 0000000000000000000000000000000000000000..7ac71588c01b604709ee6acf6f345cf037115f03 --- /dev/null +++ b/baselines/baseline_run_tankbind_parallel.sh @@ -0,0 +1,5 @@ +for i in $(seq 0 15); do + python baseline_tankbind_runtime.py --parallel_id $i --parallel_tot 16 --prank_path /data/rsg/nlp/hstark/TankBind/packages/p2rank_2.3/prank --data_dir /data/rsg/nlp/hstark/ligbind/data/PDBBind_processed --split_path /data/rsg/nlp/hstark/ligbind/data/splits/timesplit_test --results_path /data/rsg/nlp/hstark/ligbind/results/tankbind_16_worker_runtime --device cpu --skip_p2rank --num_workers 1 --skip_multiple_pocket_outputs & +done +wait + diff --git a/baselines/baseline_tankbind_evaluation.py b/baselines/baseline_tankbind_evaluation.py new file mode 100644 index 0000000000000000000000000000000000000000..6cb2666cf4f0feacc6d0c0aac800157eea08e34e --- /dev/null +++ b/baselines/baseline_tankbind_evaluation.py @@ -0,0 +1,239 @@ + +import copy +import os + +import plotly.express as px +import time +from argparse import FileType, ArgumentParser + +import numpy as np +import pandas as pd +import wandb +from biopandas.pdb import PandasPdb +from rdkit import Chem +from rdkit.Chem import RemoveHs + +from tqdm import tqdm + +from datasets.pdbbind import read_mol +from datasets.process_mols import read_molecule, read_sdf_or_mol2 +from utils.utils import read_strings_from_txt, get_symmetry_rmsd, remove_all_hs + +parser = ArgumentParser() +parser.add_argument('--config', type=FileType(mode='r'), default=None) +parser.add_argument('--run_name', type=str, default='tankbind', help='') +parser.add_argument('--data_dir', type=str, default='data/PDBBind_processed', help='') +parser.add_argument('--renumbered_atoms_dir', type=str, default='../TankBind/examples/tankbind_pdb/renumber_atom_index_same_as_smiles', help='') +parser.add_argument('--results_path', type=str, default='results/tankbind_top5', help='Path to folder with trained model and hyperparameters') +parser.add_argument('--project', type=str, default='ligbind_inf', help='') +parser.add_argument('--wandb', action='store_true', default=True, help='') +parser.add_argument('--num_predictions', type=int, default=5, help='') +args = parser.parse_args() + +names = read_strings_from_txt(f'data/splits/timesplit_test') +names_no_rec_overlap = read_strings_from_txt(f'data/splits/timesplit_test_no_rec_overlap') + +if args.wandb: + wandb.init( + entity='coarse-graining-mit', + settings=wandb.Settings(start_method="fork"), + project=args.project, + name=args.run_name, + config=args + ) + +all_times = [] +rmsds_list = [] +unsym_rmsds_list = [] +centroid_distances_list = [] +min_cross_distances_list = [] +min_self_distances_list = [] +made_prediction_list = [] +steric_clash_list = [] +without_rec_overlap_list = [] + +start_time = time.time() +successful_names_list = [] +for i, name in enumerate(tqdm(names)): + mol, _ = read_sdf_or_mol2(f"{args.renumbered_atoms_dir}/{name}.sdf", None) + sm = Chem.MolToSmiles(mol) + m_order = list(mol.GetPropsAsDict(includePrivate=True, includeComputed=True)['_smilesAtomOutputOrder']) + mol = Chem.RenumberAtoms(mol, m_order) + mol = Chem.RemoveHs(mol) + orig_ligand_pos = np.array(mol.GetConformer().GetPositions()) + + assert(os.path.exists(os.path.join(args.results_path, name, f'{name}_tankbind_0.sdf'))) + ligand_pos = [] + for i in range(args.num_predictions): + if not os.path.exists(os.path.join(args.results_path, name, f'{name}_tankbind_{i}.sdf')): break + mol_pred, _ = read_sdf_or_mol2(os.path.join(args.results_path, name, f'{name}_tankbind_{i}.sdf'),None) + sm = Chem.MolToSmiles(mol_pred) + m_order = list(mol_pred.GetPropsAsDict(includePrivate=True, includeComputed=True)['_smilesAtomOutputOrder']) + mol_pred = Chem.RenumberAtoms(mol_pred, m_order) + mol_pred = RemoveHs(mol_pred) + ligand_pos.append(np.array(mol_pred.GetConformer().GetPositions())) + ligand_pos = np.asarray(ligand_pos) + + try: + unsym_rmsd = np.sqrt(((ligand_pos - orig_ligand_pos) ** 2).sum(axis=2).mean(axis=1)) + rmsd = np.array(get_symmetry_rmsd(mol, orig_ligand_pos, [l for l in ligand_pos], mol_pred)) + except Exception as e: + print("Using non corrected RMSD because of the error:", e) + rmsd = np.sqrt(((ligand_pos - orig_ligand_pos) ** 2).sum(axis=2).mean(axis=1)) + + num_pockets = len(ligand_pos) + unsym_rmsds_list.append(np.lib.pad(unsym_rmsd, (0,10-len(unsym_rmsd)), 'constant', constant_values=(0)) ) + rmsds_list.append(np.lib.pad(rmsd, (0,10-len(rmsd)), 'constant', constant_values=(0)) ) + centroid_distance = np.linalg.norm(ligand_pos.mean(axis=1) - orig_ligand_pos[None,:].mean(axis=1), axis=1) + centroid_distances_list.append(np.lib.pad(centroid_distance, (0,10-len(rmsd)), 'constant', constant_values=(0)) ) + + rec_path = os.path.join(args.data_dir, name, f'{name}_protein_processed.pdb') + if not os.path.exists(rec_path): + rec_path = os.path.join(args.data_dir, name,f'{name}_protein_obabel_reduce.pdb') + rec = PandasPdb().read_pdb(rec_path) + rec_df = rec.df['ATOM'] + receptor_pos = rec_df[['x_coord', 'y_coord', 'z_coord']].to_numpy().squeeze().astype(np.float32) + receptor_pos = np.tile(receptor_pos, (10, 1, 1)) + + ligand_pos_padded = np.lib.pad(ligand_pos, ((0,10-len(ligand_pos)), (0,0), (0,0)), 'constant', constant_values=(np.inf)) + ligand_pos_padded_zero = np.lib.pad(ligand_pos, ((0, 10 - len(ligand_pos)), (0, 0), (0, 0)), 'constant',constant_values=0) + cross_distances = np.linalg.norm(receptor_pos[:, :, None, :] - ligand_pos_padded[:, None, :, :], axis=-1) + self_distances = np.linalg.norm(ligand_pos_padded_zero[:, :, None, :] - ligand_pos_padded_zero[:, None, :, :], axis=-1) + self_distances = np.where(np.eye(self_distances.shape[2]), np.inf, self_distances) + min_self_distances_list.append(np.min(self_distances, axis=(1, 2))) + min_cross_distance = np.min(cross_distances, axis=(1, 2)) + individual_made_prediction = np.lib.pad(np.ones(num_pockets), (0,10-len(rmsd)), 'constant', constant_values=(0)) + made_prediction_list.append(individual_made_prediction) + min_cross_distances_list.append(min_cross_distance) + successful_names_list.append(name) + without_rec_overlap_list.append(1 if name in names_no_rec_overlap else 0) + +performance_metrics = {} +for overlap in ['', 'no_overlap_']: + if 'no_overlap_' == overlap: + without_rec_overlap = np.array(without_rec_overlap_list, dtype=bool) + unsym_rmsds = np.array(unsym_rmsds_list)[without_rec_overlap] + rmsds = np.array(rmsds_list)[without_rec_overlap] + centroid_distances = np.array(centroid_distances_list)[without_rec_overlap] + min_cross_distances = np.array(min_cross_distances_list)[without_rec_overlap] + min_self_distances = np.array(min_self_distances_list)[without_rec_overlap] + made_prediction = np.array(made_prediction_list)[without_rec_overlap] + successful_names = np.array(successful_names_list)[without_rec_overlap] + else: + unsym_rmsds = np.array(unsym_rmsds_list) + rmsds = np.array(rmsds_list) + centroid_distances = np.array(centroid_distances_list) + min_cross_distances = np.array(min_cross_distances_list) + min_self_distances = np.array(min_self_distances_list) + made_prediction = np.array(made_prediction_list) + successful_names = np.array(successful_names_list) + + inf_rmsds = copy.deepcopy(rmsds) + inf_rmsds[~made_prediction.astype(bool)] = np.inf + inf_centroid_distances = copy.deepcopy(centroid_distances) + inf_centroid_distances[~made_prediction.astype(bool)] = np.inf + + np.save(os.path.join(args.results_path, f'{overlap}rmsds.npy'), rmsds) + np.save(os.path.join(args.results_path, f'{overlap}names.npy'), np.array(successful_names)) + np.save(os.path.join(args.results_path, f'{overlap}centroid_distances.npy'), centroid_distances) + np.save(os.path.join(args.results_path, f'{overlap}min_cross_distances.npy'), min_cross_distances) + np.save(os.path.join(args.results_path, f'{overlap}min_self_distances.npy'), min_self_distances) + + performance_metrics.update({ + f'{overlap}self_intersect_fraction': (100 * (min_self_distances[:, 0] < 0.4).sum() / len(min_self_distances[:, 0])), + f'{overlap}steric_clash_fraction': (100 * (min_cross_distances[:,0] < 0.4).sum() / len(min_cross_distances[:,0])), + f'{overlap}mean_rmsd': rmsds[:,0].mean(), + f'{overlap}unsym_rmsds_below_2': (100 * (unsym_rmsds[:,0] < 2).sum() / len(unsym_rmsds[:,0])), + f'{overlap}rmsds_below_2': (100 * (rmsds[:,0] < 2).sum() / len(rmsds[:,0])), + f'{overlap}rmsds_below_5': (100 * (rmsds[:,0] < 5).sum() / len(rmsds[:,0])), + f'{overlap}rmsds_percentile_25': np.percentile(rmsds[:,0], 25).round(2), + f'{overlap}rmsds_percentile_50': np.percentile(rmsds[:,0], 50).round(2), + f'{overlap}rmsds_percentile_75': np.percentile(rmsds[:,0], 75).round(2), + + f'{overlap}mean_centroid': centroid_distances[:,0].mean().__round__(2), + f'{overlap}centroid_below_2': (100 * (centroid_distances[:,0] < 2).sum() / len(centroid_distances[:,0])).__round__(2), + f'{overlap}centroid_below_5': (100 * (centroid_distances[:,0] < 5).sum() / len(centroid_distances[:,0])).__round__(2), + f'{overlap}centroid_percentile_25': np.percentile(centroid_distances[:,0], 25).round(2), + f'{overlap}centroid_percentile_50': np.percentile(centroid_distances[:,0], 50).round(2), + f'{overlap}centroid_percentile_75': np.percentile(centroid_distances[:,0], 75).round(2), + }) + + top5_rmsds = np.min(inf_rmsds[:, :5], axis=1) + top5_centroid_distances = centroid_distances[np.arange(rmsds.shape[0])[:,None],np.argsort(inf_rmsds[:, :5], axis=1)][:,0] + top5_min_cross_distances = min_cross_distances[np.arange(rmsds.shape[0])[:,None],np.argsort(inf_rmsds[:, :5], axis=1)][:,0] + top5_min_self_distances = min_self_distances[np.arange(rmsds.shape[0])[:,None],np.argsort(inf_rmsds[:, :5], axis=1)][:,0] + performance_metrics.update({ + f'{overlap}top5_steric_clash_fraction': (100 * (top5_min_cross_distances < 0.4).sum() / len(top5_min_cross_distances)).__round__(2), + f'{overlap}top5_self_intersect_fraction': (100 * (top5_min_self_distances < 0.4).sum() / len(top5_min_self_distances)).__round__(2), + f'{overlap}top5_rmsds_below_2': (100 * (top5_rmsds < 2).sum() / len(top5_rmsds)).__round__(2), + f'{overlap}top5_rmsds_below_5': (100 * (top5_rmsds < 5).sum() / len(top5_rmsds)).__round__(2), + f'{overlap}top5_rmsds_percentile_25': np.percentile(top5_rmsds, 25).round(2), + f'{overlap}top5_rmsds_percentile_50': np.percentile(top5_rmsds, 50).round(2), + f'{overlap}top5_rmsds_percentile_75': np.percentile(top5_rmsds, 75).round(2), + + f'{overlap}top5_centroid_below_2': (100 * (top5_centroid_distances < 2).sum() / len(top5_centroid_distances)).__round__(2), + f'{overlap}top5_centroid_below_5': (100 * (top5_centroid_distances < 5).sum() / len(top5_centroid_distances)).__round__(2), + f'{overlap}top5_centroid_percentile_25': np.percentile(top5_centroid_distances, 25).round(2), + f'{overlap}top5_centroid_percentile_50': np.percentile(top5_centroid_distances, 50).round(2), + f'{overlap}top5_centroid_percentile_75': np.percentile(top5_centroid_distances, 75).round(2), + }) + + + + + top10_rmsds = np.min(inf_rmsds[:, :10], axis=1) + top10_centroid_distances = centroid_distances[np.arange(rmsds.shape[0])[:,None],np.argsort(inf_rmsds[:, :10], axis=1)][:,0] + top10_min_cross_distances = min_cross_distances[np.arange(rmsds.shape[0])[:,None],np.argsort(inf_rmsds[:, :10], axis=1)][:,0] + top10_min_self_distances = min_self_distances[np.arange(rmsds.shape[0])[:,None],np.argsort(inf_rmsds[:, :10], axis=1)][:,0] + performance_metrics.update({ + f'{overlap}top10_steric_clash_fraction': (100 * (top10_min_cross_distances < 0.4).sum() / len(top10_min_cross_distances)).__round__(2), + f'{overlap}top10_self_intersect_fraction': (100 * (top10_min_self_distances < 0.4).sum() / len(top10_min_self_distances)).__round__(2), + f'{overlap}top10_rmsds_below_2': (100 * (top10_rmsds < 2).sum() / len(top10_rmsds)).__round__(2), + f'{overlap}top10_rmsds_below_5': (100 * (top10_rmsds < 5).sum() / len(top10_rmsds)).__round__(2), + f'{overlap}top10_rmsds_percentile_25': np.percentile(top10_rmsds, 25).round(2), + f'{overlap}top10_rmsds_percentile_50': np.percentile(top10_rmsds, 50).round(2), + f'{overlap}top10_rmsds_percentile_75': np.percentile(top10_rmsds, 75).round(2), + + f'{overlap}top10_centroid_below_2': (100 * (top10_centroid_distances < 2).sum() / len(top10_centroid_distances)).__round__(2), + f'{overlap}top10_centroid_below_5': (100 * (top10_centroid_distances < 5).sum() / len(top10_centroid_distances)).__round__(2), + f'{overlap}top10_centroid_percentile_25': np.percentile(top10_centroid_distances, 25).round(2), + f'{overlap}top10_centroid_percentile_50': np.percentile(top10_centroid_distances, 50).round(2), + f'{overlap}top10_centroid_percentile_75': np.percentile(top10_centroid_distances, 75).round(2), + }) +for k in performance_metrics: + print(k, performance_metrics[k]) + +if args.wandb: + wandb.log(performance_metrics) + histogram_metrics_list = [('rmsd', rmsds[:,0]), + ('centroid_distance', centroid_distances[:,0]), + ('mean_rmsd', rmsds[:,0]), + ('mean_centroid_distance', centroid_distances[:,0])] + histogram_metrics_list.append(('top5_rmsds', top5_rmsds)) + histogram_metrics_list.append(('top5_centroid_distances', top5_centroid_distances)) + histogram_metrics_list.append(('top10_rmsds', top10_rmsds)) + histogram_metrics_list.append(('top10_centroid_distances', top10_centroid_distances)) + + os.makedirs(f'.plotly_cache/baseline_cache', exist_ok=True) + images = [] + for metric_name, metric in histogram_metrics_list: + d = {args.results_path: metric} + df = pd.DataFrame(data=d) + fig = px.ecdf(df, width=900, height=600, range_x=[0, 40]) + fig.add_vline(x=2, annotation_text='2 A;', annotation_font_size=20, annotation_position="top right", + line_dash='dash', line_color='firebrick', annotation_font_color='firebrick') + fig.add_vline(x=5, annotation_text='5 A;', annotation_font_size=20, annotation_position="top right", + line_dash='dash', line_color='green', annotation_font_color='green') + fig.update_xaxes(title=f'{metric_name} in Angstrom', title_font={"size": 20}, tickfont={"size": 20}) + fig.update_yaxes(title=f'Fraction of predictions with lower error', title_font={"size": 20}, + tickfont={"size": 20}) + fig.update_layout(autosize=False, margin={'l': 0, 'r': 0, 't': 0, 'b': 0}, plot_bgcolor='white', + paper_bgcolor='white', legend_title_text='Method', legend_title_font_size=17, + legend=dict(yanchor="bottom", y=0.1, xanchor="right", x=0.99, font=dict(size=17), ), ) + fig.update_xaxes(showgrid=True, gridcolor='lightgrey') + fig.update_yaxes(showgrid=True, gridcolor='lightgrey') + + fig.write_image(os.path.join(f'.plotly_cache/baseline_cache', f'{metric_name}.png')) + wandb.log({metric_name: wandb.Image(os.path.join(f'.plotly_cache/baseline_cache', f'{metric_name}.png'), caption=f"{metric_name}")}) + images.append(wandb.Image(os.path.join(f'.plotly_cache/baseline_cache', f'{metric_name}.png'), caption=f"{metric_name}")) + wandb.log({'images': images}) \ No newline at end of file diff --git a/baselines/baseline_tankbind_runtime.py b/baselines/baseline_tankbind_runtime.py new file mode 100644 index 0000000000000000000000000000000000000000..4df6eb1d79d4c94674cd1ba6d8a6ad8f7534164c --- /dev/null +++ b/baselines/baseline_tankbind_runtime.py @@ -0,0 +1,342 @@ +# This file needs to be ran in the TANKBind repository together with baseline_run_tankbind_parallel.sh + +import sys +import time +from multiprocessing import Pool + + +import copy +import warnings +from argparse import ArgumentParser + +from rdkit.Chem import AllChem, RemoveHs + +from feature_utils import save_cleaned_protein, read_mol +from generation_utils import get_LAS_distance_constraint_mask, get_info_pred_distance, write_with_new_coords +import logging +from torch_geometric.loader import DataLoader +from tqdm import tqdm # pip install tqdm if fails. +from model import get_model +# from utils import * +import torch + + +from data import TankBind_prediction + +import os +import numpy as np +import pandas as pd +import rdkit.Chem as Chem +from feature_utils import generate_sdf_from_smiles_using_rdkit +from feature_utils import get_protein_feature +from Bio.PDB import PDBParser +from feature_utils import extract_torchdrug_feature_from_mol + + +def read_strings_from_txt(path): + # every line will be one element of the returned list + with open(path) as file: + lines = file.readlines() + return [line.rstrip() for line in lines] + + +def read_molecule(molecule_file, sanitize=False, calc_charges=False, remove_hs=False): + if molecule_file.endswith('.mol2'): + mol = Chem.MolFromMol2File(molecule_file, sanitize=False, removeHs=False) + elif molecule_file.endswith('.sdf'): + supplier = Chem.SDMolSupplier(molecule_file, sanitize=False, removeHs=False) + mol = supplier[0] + elif molecule_file.endswith('.pdbqt'): + with open(molecule_file) as file: + pdbqt_data = file.readlines() + pdb_block = '' + for line in pdbqt_data: + pdb_block += '{}\n'.format(line[:66]) + mol = Chem.MolFromPDBBlock(pdb_block, sanitize=False, removeHs=False) + elif molecule_file.endswith('.pdb'): + mol = Chem.MolFromPDBFile(molecule_file, sanitize=False, removeHs=False) + else: + return ValueError('Expect the format of the molecule_file to be ' + 'one of .mol2, .sdf, .pdbqt and .pdb, got {}'.format(molecule_file)) + try: + if sanitize or calc_charges: + Chem.SanitizeMol(mol) + + if calc_charges: + # Compute Gasteiger charges on the molecule. + try: + AllChem.ComputeGasteigerCharges(mol) + except: + warnings.warn('Unable to compute charges for the molecule.') + + if remove_hs: + mol = Chem.RemoveHs(mol, sanitize=sanitize) + except: + return None + + return mol + + +def parallel_save_prediction(arguments): + dataset, y_pred_list, chosen,rdkit_mol_path, result_folder, name = arguments + for idx, line in chosen.iterrows(): + pocket_name = line['pocket_name'] + compound_name = line['compound_name'] + ligandName = compound_name.split("_")[1] + dataset_index = line['dataset_index'] + coords = dataset[dataset_index].coords.to('cpu') + protein_nodes_xyz = dataset[dataset_index].node_xyz.to('cpu') + n_compound = coords.shape[0] + n_protein = protein_nodes_xyz.shape[0] + y_pred = y_pred_list[dataset_index].reshape(n_protein, n_compound).to('cpu') + compound_pair_dis_constraint = torch.cdist(coords, coords) + mol = Chem.MolFromMolFile(rdkit_mol_path) + LAS_distance_constraint_mask = get_LAS_distance_constraint_mask(mol).bool() + pred_dist_info = get_info_pred_distance(coords, y_pred, protein_nodes_xyz, compound_pair_dis_constraint, + LAS_distance_constraint_mask=LAS_distance_constraint_mask, + n_repeat=1, show_progress=False) + + toFile = f'{result_folder}/{name}_tankbind_chosen.sdf' + new_coords = pred_dist_info.sort_values("loss")['coords'].iloc[0].astype(np.double) + write_with_new_coords(mol, new_coords, toFile) + +if __name__ == '__main__': + tankbind_src_folder = "../tankbind" + sys.path.insert(0, tankbind_src_folder) + torch.set_num_threads(16) + parser = ArgumentParser() + parser.add_argument('--data_dir', type=str, default='/Users/hstark/projects/ligbind/data/PDBBind_processed', help='') + parser.add_argument('--split_path', type=str, default='/Users/hstark/projects/ligbind/data/splits/timesplit_test', help='') + parser.add_argument('--prank_path', type=str, default='/Users/hstark/projects/p2rank_2.3/prank', help='') + parser.add_argument('--results_path', type=str, default='results/tankbind_results', help='') + parser.add_argument('--skip_existing', action='store_true', default=False, help='') + parser.add_argument('--skip_p2rank', action='store_true', default=False, help='') + parser.add_argument('--skip_multiple_pocket_outputs', action='store_true', default=False, help='') + parser.add_argument('--device', type=str, default='cpu', help='') + parser.add_argument('--num_workers', type=int, default=1, help='') + parser.add_argument('--parallel_id', type=int, default=0, help='') + parser.add_argument('--parallel_tot', type=int, default=1, help='') + args = parser.parse_args() + + device = args.device + cache_path = "tankbind_cache" + os.makedirs(cache_path, exist_ok=True) + os.makedirs(args.results_path, exist_ok=True) + + + + logging.basicConfig(level=logging.INFO) + model = get_model(0, logging, device) + # re-dock model + # modelFile = "../saved_models/re_dock.pt" + # self-dock model + modelFile = f"{tankbind_src_folder}/../saved_models/self_dock.pt" + + model.load_state_dict(torch.load(modelFile, map_location=device)) + _ = model.eval() + batch_size = 5 + names = read_strings_from_txt(args.split_path) + if args.parallel_tot > 1: + size = len(names) // args.parallel_tot + 1 + names = names[args.parallel_id*size:(args.parallel_id+1)*size] + rmsds = [] + + forward_pass_time = [] + times_preprocess = [] + times_inference = [] + top_10_generation_time = [] + top_1_generation_time = [] + start_time = time.time() + if not args.skip_p2rank: + for name in names: + if args.skip_existing and os.path.exists(f'{args.results_path}/{name}/{name}_tankbind_1.sdf'): continue + print("Now processing: ", name) + protein_path = f'{args.data_dir}/{name}/{name}_protein_processed.pdb' + cleaned_protein_path = f"{cache_path}/{name}_protein_tankbind_cleaned.pdb" # if you change this you also need to change below + parser = PDBParser(QUIET=True) + s = parser.get_structure(name, protein_path) + c = s[0] + clean_res_list, ligand_list = save_cleaned_protein(c, cleaned_protein_path) + + with open(f"{cache_path}/pdb_list_p2rank.txt", "w") as out: + for name in names: + out.write(f"{name}_protein_tankbind_cleaned.pdb\n") + cmd = f"bash {args.prank_path} predict {cache_path}/pdb_list_p2rank.txt -o {cache_path}/p2rank -threads 4" + os.system(cmd) + times_preprocess.append(time.time() - start_time) + p2_rank_time = time.time() - start_time + + + + + list_to_parallelize = [] + for name in tqdm(names): + single_preprocess_time = time.time() + if args.skip_existing and os.path.exists(f'{args.results_path}/{name}/{name}_tankbind_1.sdf'): continue + print("Now processing: ", name) + protein_path = f'{args.data_dir}/{name}/{name}_protein_processed.pdb' + ligand_path = f"{args.data_dir}/{name}/{name}_ligand.sdf" + cleaned_protein_path = f"{cache_path}/{name}_protein_tankbind_cleaned.pdb" # if you change this you also need to change below + rdkit_mol_path = f"{cache_path}/{name}_rdkit_ligand.sdf" + + parser = PDBParser(QUIET=True) + s = parser.get_structure(name, protein_path) + c = s[0] + clean_res_list, ligand_list = save_cleaned_protein(c, cleaned_protein_path) + lig, _ = read_mol(f"{args.data_dir}/{name}/{name}_ligand.sdf", f"{args.data_dir}/{name}/{name}_ligand.mol2") + + lig = RemoveHs(lig) + smiles = Chem.MolToSmiles(lig) + generate_sdf_from_smiles_using_rdkit(smiles, rdkit_mol_path, shift_dis=0) + + parser = PDBParser(QUIET=True) + s = parser.get_structure("x", cleaned_protein_path) + res_list = list(s.get_residues()) + + protein_dict = {} + protein_dict[name] = get_protein_feature(res_list) + compound_dict = {} + + mol = Chem.MolFromMolFile(rdkit_mol_path) + compound_dict[name + f"_{name}" + "_rdkit"] = extract_torchdrug_feature_from_mol(mol, has_LAS_mask=True) + + info = [] + for compound_name in list(compound_dict.keys()): + # use protein center as the block center. + com = ",".join([str(a.round(3)) for a in protein_dict[name][0].mean(axis=0).numpy()]) + info.append([name, compound_name, "protein_center", com]) + + p2rankFile = f"{cache_path}/p2rank/{name}_protein_tankbind_cleaned.pdb_predictions.csv" + pocket = pd.read_csv(p2rankFile) + pocket.columns = pocket.columns.str.strip() + pocket_coms = pocket[['center_x', 'center_y', 'center_z']].values + for ith_pocket, com in enumerate(pocket_coms): + com = ",".join([str(a.round(3)) for a in com]) + info.append([name, compound_name, f"pocket_{ith_pocket + 1}", com]) + info = pd.DataFrame(info, columns=['protein_name', 'compound_name', 'pocket_name', 'pocket_com']) + + dataset_path = f"{cache_path}/{name}_dataset/" + os.system(f"rm -r {dataset_path}") + os.system(f"mkdir -p {dataset_path}") + dataset = TankBind_prediction(dataset_path, data=info, protein_dict=protein_dict, compound_dict=compound_dict) + + # dataset = TankBind_prediction(dataset_path) + times_preprocess.append(time.time() - single_preprocess_time) + single_forward_pass_time = time.time() + data_loader = DataLoader(dataset, batch_size=batch_size, follow_batch=['x', 'y', 'compound_pair'], shuffle=False, + num_workers=0) + affinity_pred_list = [] + y_pred_list = [] + for data in tqdm(data_loader): + data = data.to(device) + y_pred, affinity_pred = model(data) + affinity_pred_list.append(affinity_pred.detach().cpu()) + for i in range(data.y_batch.max() + 1): + y_pred_list.append((y_pred[data['y_batch'] == i]).detach().cpu()) + + affinity_pred_list = torch.cat(affinity_pred_list) + forward_pass_time.append(time.time() - single_forward_pass_time) + output_info = copy.deepcopy(dataset.data) + output_info['affinity'] = affinity_pred_list + output_info['dataset_index'] = range(len(output_info)) + output_info_sorted = output_info.sort_values('affinity', ascending=False) + + + result_folder = f'{args.results_path}/{name}' + os.makedirs(result_folder, exist_ok=True) + output_info_sorted.to_csv(f"{result_folder}/output_info_sorted_by_affinity.csv") + + if not args.skip_multiple_pocket_outputs: + for idx, (dataframe_idx, line) in enumerate(copy.deepcopy(output_info_sorted).iterrows()): + single_top10_generation_time = time.time() + pocket_name = line['pocket_name'] + compound_name = line['compound_name'] + ligandName = compound_name.split("_")[1] + coords = dataset[dataframe_idx].coords.to('cpu') + protein_nodes_xyz = dataset[dataframe_idx].node_xyz.to('cpu') + n_compound = coords.shape[0] + n_protein = protein_nodes_xyz.shape[0] + y_pred = y_pred_list[dataframe_idx].reshape(n_protein, n_compound).to('cpu') + y = dataset[dataframe_idx].dis_map.reshape(n_protein, n_compound).to('cpu') + compound_pair_dis_constraint = torch.cdist(coords, coords) + mol = Chem.MolFromMolFile(rdkit_mol_path) + LAS_distance_constraint_mask = get_LAS_distance_constraint_mask(mol).bool() + pred_dist_info = get_info_pred_distance(coords, y_pred, protein_nodes_xyz, compound_pair_dis_constraint, + LAS_distance_constraint_mask=LAS_distance_constraint_mask, + n_repeat=1, show_progress=False) + + toFile = f'{result_folder}/{name}_tankbind_{idx}.sdf' + new_coords = pred_dist_info.sort_values("loss")['coords'].iloc[0].astype(np.double) + write_with_new_coords(mol, new_coords, toFile) + if idx < 10: + top_10_generation_time.append(time.time() - single_top10_generation_time) + if idx == 0: + top_1_generation_time.append(time.time() - single_top10_generation_time) + + output_info_chosen = copy.deepcopy(dataset.data) + output_info_chosen['affinity'] = affinity_pred_list + output_info_chosen['dataset_index'] = range(len(output_info_chosen)) + chosen = output_info_chosen.loc[ + output_info_chosen.groupby(['protein_name', 'compound_name'], sort=False)['affinity'].agg( + 'idxmax')].reset_index() + + list_to_parallelize.append((dataset, y_pred_list, chosen, rdkit_mol_path, result_folder, name)) + + chosen_generation_start_time = time.time() + if args.num_workers > 1: + p = Pool(args.num_workers, maxtasksperchild=1) + p.__enter__() + with tqdm(total=len(list_to_parallelize), desc=f'running optimization {i}/{len(list_to_parallelize)}') as pbar: + map_fn = p.imap_unordered if args.num_workers > 1 else map + for t in map_fn(parallel_save_prediction, list_to_parallelize): + pbar.update() + if args.num_workers > 1: p.__exit__(None, None, None) + chosen_generation_time = time.time() - chosen_generation_start_time + """ + lig, _ = read_mol(f"{args.data_dir}/{name}/{name}_ligand.sdf", f"{args.data_dir}/{name}/{name}_ligand.mol2") + sm = Chem.MolToSmiles(lig) + m_order = list(lig.GetPropsAsDict(includePrivate=True, includeComputed=True)['_smilesAtomOutputOrder']) + lig = Chem.RenumberAtoms(lig, m_order) + lig = Chem.RemoveAllHs(lig) + lig = RemoveHs(lig) + true_ligand_pos = np.array(lig.GetConformer().GetPositions()) + + toFile = f'{result_folder}/{name}_tankbind_chosen.sdf' + mol_pred, _ = read_mol(toFile, None) + sm = Chem.MolToSmiles(mol_pred) + m_order = list(mol_pred.GetPropsAsDict(includePrivate=True, includeComputed=True)['_smilesAtomOutputOrder']) + mol_pred = Chem.RenumberAtoms(mol_pred, m_order) + mol_pred = RemoveHs(mol_pred) + mol_pred_pos = np.array(mol_pred.GetConformer().GetPositions()) + rmsds.append(np.sqrt(((true_ligand_pos - mol_pred_pos) ** 2).sum(axis=1).mean(axis=0))) + print(np.sqrt(((true_ligand_pos - mol_pred_pos) ** 2).sum(axis=1).mean(axis=0))) + """ + forward_pass_time = np.array(forward_pass_time).sum() + times_preprocess = np.array(times_preprocess).sum() + times_inference = np.array(times_inference).sum() + top_10_generation_time = np.array(top_10_generation_time).sum() + top_1_generation_time = np.array(top_1_generation_time).sum() + + rmsds = np.array(rmsds) + + print(f'forward_pass_time: {forward_pass_time}') + print(f'times_preprocess: {times_preprocess}') + print(f'times_inference: {times_inference}') + print(f'top_10_generation_time: {top_10_generation_time}') + print(f'top_1_generation_time: {top_1_generation_time}') + print(f'chosen_generation_time: {chosen_generation_time}') + print(f'rmsds_below_2: {(100 * (rmsds < 2).sum() / len(rmsds))}') + print(f'p2rank Time: {p2_rank_time}') + print( + f'total_time: ' + f'{forward_pass_time + times_preprocess + times_inference + top_10_generation_time + top_1_generation_time + p2_rank_time}') + + with open(os.path.join(args.results_path, 'tankbind_log.log'), 'w') as file: + file.write(f'forward_pass_time: {forward_pass_time}') + file.write(f'times_preprocess: {times_preprocess}') + file.write(f'times_inference: {times_inference}') + file.write(f'top_10_generation_time: {top_10_generation_time}') + file.write(f'top_1_generation_time: {top_1_generation_time}') + file.write(f'rmsds_below_2: {(100 * (rmsds < 2).sum() / len(rmsds))}') + file.write(f'p2rank Time: {p2_rank_time}') + file.write(f'total_time: {forward_pass_time + times_preprocess + times_inference + top_10_generation_time + top_1_generation_time + p2_rank_time}') diff --git a/confidence/confidence_train.py b/confidence/confidence_train.py new file mode 100644 index 0000000000000000000000000000000000000000..8130ee85f2607635a8a0db71f226896f4b4a690b --- /dev/null +++ b/confidence/confidence_train.py @@ -0,0 +1,319 @@ +import gc +import math +import os + +import shutil + +from argparse import Namespace, ArgumentParser, FileType +import torch.nn.functional as F + +import wandb +import torch +from sklearn.metrics import roc_auc_score +from torch_geometric.loader import DataListLoader, DataLoader +from tqdm import tqdm + +from confidence.dataset import ConfidenceDataset +from utils.training import AverageMeter + +torch.multiprocessing.set_sharing_strategy('file_system') + +import yaml +from utils.utils import save_yaml_file, get_optimizer_and_scheduler, get_model + + +parser = ArgumentParser() +parser.add_argument('--config', type=FileType(mode='r'), default=None) +parser.add_argument('--original_model_dir', type=str, default='workdir', help='Path to folder with trained model and hyperparameters') +parser.add_argument('--restart_dir', type=str, default=None, help='') +parser.add_argument('--use_original_model_cache', action='store_true', default=False, help='If this is true, the same dataset as in the original model will be used. Otherwise, the dataset parameters are used.') +parser.add_argument('--data_dir', type=str, default='data/PDBBind_processed/', help='Folder containing original structures') +parser.add_argument('--ckpt', type=str, default='best_model.pt', help='Checkpoint to use inside the folder') +parser.add_argument('--model_save_frequency', type=int, default=0, help='Frequency with which to save the last model. If 0, then only the early stopping criterion best model is saved and overwritten.') +parser.add_argument('--best_model_save_frequency', type=int, default=0, help='Frequency with which to save the best model. If 0, then only the early stopping criterion best model is saved and overwritten.') +parser.add_argument('--run_name', type=str, default='test_confidence', help='') +parser.add_argument('--project', type=str, default='diffdock_confidence', help='') +parser.add_argument('--split_train', type=str, default='data/splits/timesplit_no_lig_overlap_train', help='Path of file defining the split') +parser.add_argument('--split_val', type=str, default='data/splits/timesplit_no_lig_overlap_val', help='Path of file defining the split') +parser.add_argument('--split_test', type=str, default='data/splits/timesplit_test', help='Path of file defining the split') + +# Inference parameters for creating the positions and rmsds that the confidence predictor will be trained on. +parser.add_argument('--cache_path', type=str, default='data/cacheNew', help='Folder from where to load/restore cached dataset') +parser.add_argument('--cache_ids_to_combine', nargs='+', type=str, default=None, help='RMSD value below which a prediction is considered a postitive. This can also be multiple cutoffs.') +parser.add_argument('--cache_creation_id', type=int, default=None, help='number of times that inference is run on the full dataset before concatenating it and coming up with the full confidence dataset') +parser.add_argument('--wandb', action='store_true', default=False, help='') +parser.add_argument('--inference_steps', type=int, default=2, help='Number of denoising steps') +parser.add_argument('--samples_per_complex', type=int, default=3, help='') +parser.add_argument('--balance', action='store_true', default=False, help='If this is true than we do not force the samples seen during training to be the same amount of negatives as positives') +parser.add_argument('--rmsd_prediction', action='store_true', default=False, help='') +parser.add_argument('--rmsd_classification_cutoff', nargs='+', type=float, default=2, help='RMSD value below which a prediction is considered a postitive. This can also be multiple cutoffs.') + +parser.add_argument('--log_dir', type=str, default='workdir', help='') +parser.add_argument('--main_metric', type=str, default='accuracy', help='Metric to track for early stopping. Mostly [loss, accuracy, ROC AUC]') +parser.add_argument('--main_metric_goal', type=str, default='max', help='Can be [min, max]') +parser.add_argument('--transfer_weights', action='store_true', default=False, help='') +parser.add_argument('--batch_size', type=int, default=5, help='') +parser.add_argument('--lr', type=float, default=1e-3, help='') +parser.add_argument('--w_decay', type=float, default=0.0, help='') +parser.add_argument('--scheduler', type=str, default='plateau', help='') +parser.add_argument('--scheduler_patience', type=int, default=20, help='') +parser.add_argument('--n_epochs', type=int, default=5, help='') + +# Dataset +parser.add_argument('--limit_complexes', type=int, default=0, help='') +parser.add_argument('--all_atoms', action='store_true', default=True, help='') +parser.add_argument('--multiplicity', type=int, default=1, help='') +parser.add_argument('--chain_cutoff', type=float, default=10, help='') +parser.add_argument('--receptor_radius', type=float, default=30, help='') +parser.add_argument('--c_alpha_max_neighbors', type=int, default=10, help='') +parser.add_argument('--atom_radius', type=float, default=5, help='') +parser.add_argument('--atom_max_neighbors', type=int, default=8, help='') +parser.add_argument('--matching_popsize', type=int, default=20, help='') +parser.add_argument('--matching_maxiter', type=int, default=20, help='') +parser.add_argument('--max_lig_size', type=int, default=None, help='Maximum number of heavy atoms') +parser.add_argument('--remove_hs', action='store_true', default=False, help='remove Hs') +parser.add_argument('--num_conformers', type=int, default=1, help='') +parser.add_argument('--esm_embeddings_path', type=str, default=None,help='If this is set then the LM embeddings at that path will be used for the receptor features') +parser.add_argument('--no_torsion', action='store_true', default=False, help='') + +# Model +parser.add_argument('--num_conv_layers', type=int, default=2, help='Number of interaction layers') +parser.add_argument('--max_radius', type=float, default=5.0, help='Radius cutoff for geometric graph') +parser.add_argument('--scale_by_sigma', action='store_true', default=True, help='Whether to normalise the score') +parser.add_argument('--ns', type=int, default=16, help='Number of hidden features per node of order 0') +parser.add_argument('--nv', type=int, default=4, help='Number of hidden features per node of order >0') +parser.add_argument('--distance_embed_dim', type=int, default=32, help='') +parser.add_argument('--cross_distance_embed_dim', type=int, default=32, help='') +parser.add_argument('--no_batch_norm', action='store_true', default=False, help='If set, it removes the batch norm') +parser.add_argument('--use_second_order_repr', action='store_true', default=False, help='Whether to use only up to first order representations or also second') +parser.add_argument('--cross_max_distance', type=float, default=80, help='') +parser.add_argument('--dynamic_max_cross', action='store_true', default=False, help='') +parser.add_argument('--dropout', type=float, default=0.0, help='MLP dropout') +parser.add_argument('--embedding_type', type=str, default="sinusoidal", help='') +parser.add_argument('--sigma_embed_dim', type=int, default=32, help='') +parser.add_argument('--embedding_scale', type=int, default=10000, help='') +parser.add_argument('--confidence_no_batchnorm', action='store_true', default=False, help='') +parser.add_argument('--confidence_dropout', type=float, default=0.0, help='MLP dropout in confidence readout') + +args = parser.parse_args() +if args.config: + config_dict = yaml.load(args.config, Loader=yaml.FullLoader) + arg_dict = args.__dict__ + for key, value in config_dict.items(): + if isinstance(value, list): + for v in value: + arg_dict[key].append(v) + else: + arg_dict[key] = value + args.config = args.config.name +assert(args.main_metric_goal == 'max' or args.main_metric_goal == 'min') + +def train_epoch(model, loader, optimizer, rmsd_prediction): + model.train() + meter = AverageMeter(['confidence_loss']) + + for data in tqdm(loader, total=len(loader)): + if device.type == 'cuda' and len(data) % torch.cuda.device_count() == 1 or device.type == 'cpu' and data.num_graphs == 1: + print("Skipping batch of size 1 since otherwise batchnorm would not work.") + optimizer.zero_grad() + try: + pred = model(data) + if rmsd_prediction: + labels = torch.cat([graph.rmsd for graph in data]).to(device) if isinstance(data, list) else data.rmsd + confidence_loss = F.mse_loss(pred, labels) + else: + if isinstance(args.rmsd_classification_cutoff, list): + labels = torch.cat([graph.y_binned for graph in data]).to(device) if isinstance(data, list) else data.y_binned + confidence_loss = F.cross_entropy(pred, labels) + else: + labels = torch.cat([graph.y for graph in data]).to(device) if isinstance(data, list) else data.y + confidence_loss = F.binary_cross_entropy_with_logits(pred, labels) + confidence_loss.backward() + optimizer.step() + meter.add([confidence_loss.cpu().detach()]) + except RuntimeError as e: + if 'out of memory' in str(e): + print('| WARNING: ran out of memory, skipping batch') + for p in model.parameters(): + if p.grad is not None: + del p.grad # free some memory + torch.cuda.empty_cache() + gc.collect() + continue + else: + raise e + + return meter.summary() + +def test_epoch(model, loader, rmsd_prediction): + model.eval() + meter = AverageMeter(['loss'], unpooled_metrics=True) if rmsd_prediction else AverageMeter(['confidence_loss', 'accuracy', 'ROC AUC'], unpooled_metrics=True) + all_labels = [] + all_affinities = [] + for data in tqdm(loader, total=len(loader)): + try: + with torch.no_grad(): + pred = model(data) + affinity_loss = torch.tensor(0.0, dtype=torch.float, device=pred[0].device) + accuracy = torch.tensor(0.0, dtype=torch.float, device=pred[0].device) + if rmsd_prediction: + labels = torch.cat([graph.rmsd for graph in data]).to(device) if isinstance(data, list) else data.rmsd + confidence_loss = F.mse_loss(pred, labels) + meter.add([confidence_loss.cpu().detach()]) + else: + if isinstance(args.rmsd_classification_cutoff, list): + labels = torch.cat([graph.y_binned for graph in data]).to(device) if isinstance(data,list) else data.y_binned + confidence_loss = F.cross_entropy(pred, labels) + else: + labels = torch.cat([graph.y for graph in data]).to(device) if isinstance(data, list) else data.y + confidence_loss = F.binary_cross_entropy_with_logits(pred, labels) + accuracy = torch.mean((labels == (pred > 0).float()).float()) + try: + roc_auc = roc_auc_score(labels.detach().cpu().numpy(), pred.detach().cpu().numpy()) + except ValueError as e: + if 'Only one class present in y_true. ROC AUC score is not defined in that case.' in str(e): + roc_auc = 0 + else: + raise e + meter.add([confidence_loss.cpu().detach(), accuracy.cpu().detach(), torch.tensor(roc_auc)]) + all_labels.append(labels) + + except RuntimeError as e: + if 'out of memory' in str(e): + print('| WARNING: ran out of memory, skipping batch') + for p in model.parameters(): + if p.grad is not None: + del p.grad # free some memory + torch.cuda.empty_cache() + continue + else: + raise e + + all_labels = torch.cat(all_labels) + + if rmsd_prediction: + baseline_metric = ((all_labels - all_labels.mean()).abs()).mean() + else: + baseline_metric = all_labels.sum() / len(all_labels) + results = meter.summary() + results.update({'baseline_metric': baseline_metric}) + return meter.summary(), baseline_metric + + +def train(args, model, optimizer, scheduler, train_loader, val_loader, run_dir): + best_val_metric = math.inf if args.main_metric_goal == 'min' else 0 + best_epoch = 0 + + print("Starting training...") + for epoch in range(args.n_epochs): + logs = {} + train_metrics = train_epoch(model, train_loader, optimizer, args.rmsd_prediction) + print("Epoch {}: Training loss {:.4f}".format(epoch, train_metrics['confidence_loss'])) + + val_metrics, baseline_metric = test_epoch(model, val_loader, args.rmsd_prediction) + if args.rmsd_prediction: + print("Epoch {}: Validation loss {:.4f}".format(epoch, val_metrics['confidence_loss'])) + else: + print("Epoch {}: Validation loss {:.4f} accuracy {:.4f}".format(epoch, val_metrics['confidence_loss'], val_metrics['accuracy'])) + + if args.wandb: + logs.update({'valinf_' + k: v for k, v in val_metrics.items()}, step=epoch + 1) + logs.update({'train_' + k: v for k, v in train_metrics.items()}, step=epoch + 1) + logs.update({'mean_rmsd' if args.rmsd_prediction else 'fraction_positives': baseline_metric, + 'current_lr': optimizer.param_groups[0]['lr']}) + wandb.log(logs, step=epoch + 1) + + if scheduler: + scheduler.step(val_metrics[args.main_metric]) + + state_dict = model.module.state_dict() if device.type == 'cuda' else model.state_dict() + + if args.main_metric_goal == 'min' and val_metrics[args.main_metric] < best_val_metric or \ + args.main_metric_goal == 'max' and val_metrics[args.main_metric] > best_val_metric: + best_val_metric = val_metrics[args.main_metric] + best_epoch = epoch + torch.save(state_dict, os.path.join(run_dir, 'best_model.pt')) + if args.model_save_frequency > 0 and (epoch + 1) % args.model_save_frequency == 0: + torch.save(state_dict, os.path.join(run_dir, f'model_epoch{epoch+1}.pt')) + if args.best_model_save_frequency > 0 and (epoch + 1) % args.best_model_save_frequency == 0: + shutil.copyfile(os.path.join(run_dir, 'best_model.pt'), os.path.join(run_dir, f'best_model_epoch{epoch+1}.pt')) + + torch.save({ + 'epoch': epoch, + 'model': state_dict, + 'optimizer': optimizer.state_dict(), + }, os.path.join(run_dir, 'last_model.pt')) + + print("Best Validation accuracy {} on Epoch {}".format(best_val_metric, best_epoch)) + + +def construct_loader_confidence(args, device): + common_args = {'cache_path': args.cache_path, 'original_model_dir': args.original_model_dir, 'device': device, + 'inference_steps': args.inference_steps, 'samples_per_complex': args.samples_per_complex, + 'limit_complexes': args.limit_complexes, 'all_atoms': args.all_atoms, 'balance': args.balance, 'rmsd_classification_cutoff': args.rmsd_classification_cutoff, + 'use_original_model_cache': args.use_original_model_cache, 'cache_creation_id': args.cache_creation_id, "cache_ids_to_combine": args.cache_ids_to_combine} + loader_class = DataListLoader if torch.cuda.is_available() else DataLoader + + exception_flag = False + try: + train_dataset = ConfidenceDataset(split="train", args=args, **common_args) + train_loader = loader_class(dataset=train_dataset, batch_size=args.batch_size, shuffle=True) + except Exception as e: + if 'The generated ligand positions with cache_id do not exist:' in str(e): + print("HAPPENING | Encountered the following exception when loading the confidence train dataset:") + print(str(e)) + print("HAPPENING | We are still continuing because we want to try to generate the validation dataset if it has not been created yet:") + exception_flag = True + else: raise e + + val_dataset = ConfidenceDataset(split="val", args=args, **common_args) + val_loader = loader_class(dataset=val_dataset, batch_size=args.batch_size, shuffle=True) + + if exception_flag: raise Exception('We encountered the exception during train dataset loading: ', e) + return train_loader, val_loader + + +if __name__ == '__main__': + device = torch.device('cuda:0' if torch.cuda.is_available() else 'cpu') + with open(f'{args.original_model_dir}/model_parameters.yml') as f: + score_model_args = Namespace(**yaml.full_load(f)) + + # construct loader + train_loader, val_loader = construct_loader_confidence(args, device) + model = get_model(score_model_args if args.transfer_weights else args, device, t_to_sigma=None, confidence_mode=True) + optimizer, scheduler = get_optimizer_and_scheduler(args, model, scheduler_mode=args.main_metric_goal) + + if args.transfer_weights: + print("HAPPENING | Transferring weights from original_model_dir to the new model after using original_model_dir's arguments to construct the new model.") + checkpoint = torch.load(os.path.join(args.original_model_dir,args.ckpt), map_location=device) + model_state_dict = model.state_dict() + transfer_weights_dict = {k: v for k, v in checkpoint.items() if k in list(model_state_dict.keys())} + model_state_dict.update(transfer_weights_dict) # update the layers with the pretrained weights + model.load_state_dict(model_state_dict) + + elif args.restart_dir: + dict = torch.load(f'{args.restart_dir}/last_model.pt', map_location=torch.device('cpu')) + model.module.load_state_dict(dict['model'], strict=True) + optimizer.load_state_dict(dict['optimizer']) + print("Restarting from epoch", dict['epoch']) + + numel = sum([p.numel() for p in model.parameters()]) + print('Model with', numel, 'parameters') + + if args.wandb: + wandb.init( + entity='entity', + settings=wandb.Settings(start_method="fork"), + project=args.project, + name=args.run_name, + config=args + ) + wandb.log({'numel': numel}) + + # record parameters + run_dir = os.path.join(args.log_dir, args.run_name) + yaml_file_name = os.path.join(run_dir, 'model_parameters.yml') + save_yaml_file(yaml_file_name, args.__dict__) + args.device = device + + train(args, model, optimizer, scheduler, train_loader, val_loader, run_dir) diff --git a/confidence/dataset.py b/confidence/dataset.py new file mode 100644 index 0000000000000000000000000000000000000000..bee4fc1adbcf597d26ad47ae0583e1d20e49c2b9 --- /dev/null +++ b/confidence/dataset.py @@ -0,0 +1,272 @@ +import itertools +import math +import os +import pickle +import random +from argparse import Namespace +from functools import partial +import copy + +import numpy as np +import pandas as pd +import torch +import yaml +from torch_geometric.data import Dataset, Data +from torch_geometric.loader import DataLoader +from tqdm import tqdm + +from datasets.pdbbind import PDBBind +from utils.diffusion_utils import get_t_schedule +from utils.sampling import randomize_position, sampling +from utils.utils import get_model +from utils.diffusion_utils import t_to_sigma as t_to_sigma_compl + + +class ListDataset(Dataset): + def __init__(self, list): + super().__init__() + self.data_list = list + + def len(self) -> int: + return len(self.data_list) + + def get(self, idx: int) -> Data: + return self.data_list[idx] + +def get_cache_path(args, split): + cache_path = args.cache_path + if not args.no_torsion: + cache_path += '_torsion' + if args.all_atoms: + cache_path += '_allatoms' + split_path = args.split_train if split == 'train' else args.split_val + cache_path = os.path.join(cache_path, f'limit{args.limit_complexes}_INDEX{os.path.splitext(os.path.basename(split_path))[0]}_maxLigSize{args.max_lig_size}_H{int(not args.remove_hs)}_recRad{args.receptor_radius}_recMax{args.c_alpha_max_neighbors}' + + ('' if not args.all_atoms else f'_atomRad{args.atom_radius}_atomMax{args.atom_max_neighbors}') + + ('' if args.no_torsion or args.num_conformers == 1 else + f'_confs{args.num_conformers}') + + ('' if args.esm_embeddings_path is None else f'_esmEmbeddings')) + return cache_path + +def get_args_and_cache_path(original_model_dir, split): + with open(f'{original_model_dir}/model_parameters.yml') as f: + model_args = Namespace(**yaml.full_load(f)) + return model_args, get_cache_path(model_args,split) + + + +class ConfidenceDataset(Dataset): + def __init__(self, cache_path, original_model_dir, split, device, limit_complexes, + inference_steps, samples_per_complex, all_atoms, + args, balance=False, use_original_model_cache=True, rmsd_classification_cutoff=2, + cache_ids_to_combine= None, cache_creation_id=None): + + super(ConfidenceDataset, self).__init__() + + self.device = device + self.inference_steps = inference_steps + self.limit_complexes = limit_complexes + self.all_atoms = all_atoms + self.original_model_dir = original_model_dir + self.balance = balance + self.use_original_model_cache = use_original_model_cache + self.rmsd_classification_cutoff = rmsd_classification_cutoff + self.cache_ids_to_combine = cache_ids_to_combine + self.cache_creation_id = cache_creation_id + self.samples_per_complex = samples_per_complex + + self.original_model_args, original_model_cache = get_args_and_cache_path(original_model_dir, split) + self.complex_graphs_cache = original_model_cache if self.use_original_model_cache else get_cache_path(args, split) + print('Using the cached complex graphs of the original model args' if self.use_original_model_cache else 'Not using the cached complex graphs of the original model args. Instead the complex graphs are used that are at the location given by the dataset parameters given to confidence_train.py') + print(self.complex_graphs_cache) + if not os.path.exists(os.path.join(self.complex_graphs_cache, "heterographs.pkl")): + print(f'HAPPENING | Complex graphs path does not exist yet: {os.path.join(self.complex_graphs_cache, "heterographs.pkl")}. For that reason, we are now creating the dataset.') + PDBBind(transform=None, root=args.data_dir, limit_complexes=args.limit_complexes, + receptor_radius=args.receptor_radius, + cache_path=args.cache_path, split_path=args.split_val if split == 'val' else args.split_train, + remove_hs=args.remove_hs, max_lig_size=None, + c_alpha_max_neighbors=args.c_alpha_max_neighbors, + matching=not args.no_torsion, keep_original=True, + popsize=args.matching_popsize, + maxiter=args.matching_maxiter, + all_atoms=args.all_atoms, + atom_radius=args.atom_radius, + atom_max_neighbors=args.atom_max_neighbors, + esm_embeddings_path=args.esm_embeddings_path, + require_ligand=True) + + print(f'HAPPENING | Loading complex graphs from: {os.path.join(self.complex_graphs_cache, "heterographs.pkl")}') + with open(os.path.join(self.complex_graphs_cache, "heterographs.pkl"), 'rb') as f: + complex_graphs = pickle.load(f) + self.complex_graph_dict = {d.name: d for d in complex_graphs} + + self.full_cache_path = os.path.join(cache_path, f'model_{os.path.splitext(os.path.basename(original_model_dir))[0]}' + f'_split_{split}_limit_{limit_complexes}') + + if (not os.path.exists(os.path.join(self.full_cache_path, "ligand_positions.pkl")) and self.cache_creation_id is None) or \ + (not os.path.exists(os.path.join(self.full_cache_path, f"ligand_positions_id{self.cache_creation_id}.pkl")) and self.cache_creation_id is not None): + os.makedirs(self.full_cache_path, exist_ok=True) + self.preprocessing(original_model_cache) + + if self.cache_ids_to_combine is None: + print(f'HAPPENING | Loading positions and rmsds from: {os.path.join(self.full_cache_path, "ligand_positions.pkl")}') + with open(os.path.join(self.full_cache_path, "ligand_positions.pkl"), 'rb') as f: + self.full_ligand_positions, self.rmsds = pickle.load(f) + if os.path.exists(os.path.join(self.full_cache_path, "complex_names_in_same_order.pkl")): + with open(os.path.join(self.full_cache_path, "complex_names_in_same_order.pkl"), 'rb') as f: + generated_rmsd_complex_names = pickle.load(f) + else: + print('HAPPENING | The path, ', os.path.join(self.full_cache_path, "complex_names_in_same_order.pkl"), + ' does not exist. \n => We assume that means that we are using a ligand_positions.pkl where the ' + 'code was not saving the complex names for them yet. We now instead use the complex names of ' + 'the dataset that the original model used to create the ligand positions and RMSDs.') + with open(os.path.join(original_model_cache, "heterographs.pkl"), 'rb') as f: + original_model_complex_graphs = pickle.load(f) + generated_rmsd_complex_names = [d.name for d in original_model_complex_graphs] + assert (len(self.rmsds) == len(generated_rmsd_complex_names)) + else: + all_rmsds_unsorted, all_full_ligand_positions_unsorted, all_names_unsorted = [], [], [] + for idx, cache_id in enumerate(self.cache_ids_to_combine): + print(f'HAPPENING | Loading positions and rmsds from cache_id from the path: {os.path.join(self.full_cache_path, "ligand_positions_"+ str(cache_id)+ ".pkl")}') + if not os.path.exists(os.path.join(self.full_cache_path, f"ligand_positions_id{cache_id}.pkl")): raise Exception(f'The generated ligand positions with cache_id do not exist: {cache_id}') # be careful with changing this error message since it is sometimes cought in a try catch + with open(os.path.join(self.full_cache_path, f"ligand_positions_id{cache_id}.pkl"), 'rb') as f: + full_ligand_positions, rmsds = pickle.load(f) + with open(os.path.join(self.full_cache_path, f"complex_names_in_same_order_id{cache_id}.pkl"), 'rb') as f: + names_unsorted = pickle.load(f) + all_names_unsorted.append(names_unsorted) + all_rmsds_unsorted.append(rmsds) + all_full_ligand_positions_unsorted.append(full_ligand_positions) + names_order = list(set(sum(all_names_unsorted, []))) + all_rmsds, all_full_ligand_positions, all_names = [], [], [] + for idx, (rmsds_unsorted, full_ligand_positions_unsorted, names_unsorted) in enumerate(zip(all_rmsds_unsorted,all_full_ligand_positions_unsorted, all_names_unsorted)): + name_to_pos_dict = {name: (rmsd, pos) for name, rmsd, pos in zip(names_unsorted, full_ligand_positions_unsorted, rmsds_unsorted) } + intermediate_rmsds = [name_to_pos_dict[name][1] for name in names_order] + all_rmsds.append((intermediate_rmsds)) + intermediate_pos = [name_to_pos_dict[name][0] for name in names_order] + all_full_ligand_positions.append((intermediate_pos)) + self.full_ligand_positions, self.rmsds = [], [] + for positions_tuple in list(zip(*all_full_ligand_positions)): + self.full_ligand_positions.append(np.concatenate(positions_tuple, axis=0)) + for positions_tuple in list(zip(*all_rmsds)): + self.rmsds.append(np.concatenate(positions_tuple, axis=0)) + generated_rmsd_complex_names = names_order + print('Number of complex graphs: ', len(self.complex_graph_dict)) + print('Number of RMSDs and positions for the complex graphs: ', len(self.full_ligand_positions)) + + self.all_samples_per_complex = samples_per_complex * (1 if self.cache_ids_to_combine is None else len(self.cache_ids_to_combine)) + + self.positions_rmsds_dict = {name: (pos, rmsd) for name, pos, rmsd in zip (generated_rmsd_complex_names, self.full_ligand_positions, self.rmsds)} + self.dataset_names = list(set(self.positions_rmsds_dict.keys()) & set(self.complex_graph_dict.keys())) + if limit_complexes > 0: + self.dataset_names = self.dataset_names[:limit_complexes] + + def len(self): + return len(self.dataset_names) + + def get(self, idx): + complex_graph = copy.deepcopy(self.complex_graph_dict[self.dataset_names[idx]]) + positions, rmsds = self.positions_rmsds_dict[self.dataset_names[idx]] + + if self.balance: + if isinstance(self.rmsd_classification_cutoff, list): raise ValueError("a list for --rmsd_classification_cutoff can only be used without --balance") + label = random.randint(0, 1) + success = rmsds < self.rmsd_classification_cutoff + n_success = np.count_nonzero(success) + if label == 0 and n_success != self.all_samples_per_complex: + # sample negative complex + sample = random.randint(0, self.all_samples_per_complex - n_success - 1) + lig_pos = positions[~success][sample] + complex_graph['ligand'].pos = torch.from_numpy(lig_pos) + else: + # sample positive complex + if n_success > 0: # if no successfull sample returns the matched complex + sample = random.randint(0, n_success - 1) + lig_pos = positions[success][sample] + complex_graph['ligand'].pos = torch.from_numpy(lig_pos) + complex_graph.y = torch.tensor(label).float() + else: + sample = random.randint(0, self.all_samples_per_complex - 1) + complex_graph['ligand'].pos = torch.from_numpy(positions[sample]) + complex_graph.y = torch.tensor(rmsds[sample] < self.rmsd_classification_cutoff).float().unsqueeze(0) + if isinstance(self.rmsd_classification_cutoff, list): + complex_graph.y_binned = torch.tensor(np.logical_and(rmsds[sample] < self.rmsd_classification_cutoff + [math.inf],rmsds[sample] >= [0] + self.rmsd_classification_cutoff), dtype=torch.float).unsqueeze(0) + complex_graph.y = torch.tensor(rmsds[sample] < self.rmsd_classification_cutoff[0]).unsqueeze(0).float() + complex_graph.rmsd = torch.tensor(rmsds[sample]).unsqueeze(0).float() + + complex_graph['ligand'].node_t = {'tr': 0 * torch.ones(complex_graph['ligand'].num_nodes), + 'rot': 0 * torch.ones(complex_graph['ligand'].num_nodes), + 'tor': 0 * torch.ones(complex_graph['ligand'].num_nodes)} + complex_graph['receptor'].node_t = {'tr': 0 * torch.ones(complex_graph['receptor'].num_nodes), + 'rot': 0 * torch.ones(complex_graph['receptor'].num_nodes), + 'tor': 0 * torch.ones(complex_graph['receptor'].num_nodes)} + if self.all_atoms: + complex_graph['atom'].node_t = {'tr': 0 * torch.ones(complex_graph['atom'].num_nodes), + 'rot': 0 * torch.ones(complex_graph['atom'].num_nodes), + 'tor': 0 * torch.ones(complex_graph['atom'].num_nodes)} + complex_graph.complex_t = {'tr': 0 * torch.ones(1), 'rot': 0 * torch.ones(1), 'tor': 0 * torch.ones(1)} + return complex_graph + + def preprocessing(self, original_model_cache): + t_to_sigma = partial(t_to_sigma_compl, args=self.original_model_args) + + model = get_model(self.original_model_args, self.device, t_to_sigma=t_to_sigma, no_parallel=True) + state_dict = torch.load(f'{self.original_model_dir}/best_model.pt', map_location=torch.device('cpu')) + model.load_state_dict(state_dict, strict=True) + model = model.to(self.device) + model.eval() + + tr_schedule = get_t_schedule(inference_steps=self.inference_steps) + rot_schedule = tr_schedule + tor_schedule = tr_schedule + print('common t schedule', tr_schedule) + + print('HAPPENING | loading cached complexes of the original model to create the confidence dataset RMSDs and predicted positions. Doing that from: ', os.path.join(self.complex_graphs_cache, "heterographs.pkl")) + with open(os.path.join(original_model_cache, "heterographs.pkl"), 'rb') as f: + complex_graphs = pickle.load(f) + dataset = ListDataset(complex_graphs) + loader = DataLoader(dataset=dataset, batch_size=1, shuffle=False) + + rmsds, full_ligand_positions, names = [], [], [] + for idx, orig_complex_graph in tqdm(enumerate(loader)): + data_list = [copy.deepcopy(orig_complex_graph) for _ in range(self.samples_per_complex)] + randomize_position(data_list, self.original_model_args.no_torsion, False, self.original_model_args.tr_sigma_max) + + predictions_list = None + failed_convergence_counter = 0 + while predictions_list is None: + try: + predictions_list, confidences = sampling(data_list=data_list, model=model, inference_steps=self.inference_steps, + tr_schedule=tr_schedule, rot_schedule=rot_schedule, tor_schedule=tor_schedule, + device=self.device, t_to_sigma=t_to_sigma, model_args=self.original_model_args) + except Exception as e: + if 'failed to converge' in str(e): + failed_convergence_counter += 1 + if failed_convergence_counter > 5: + print('| WARNING: SVD failed to converge 5 times - skipping the complex') + break + print('| WARNING: SVD failed to converge - trying again with a new sample') + else: + raise e + if failed_convergence_counter > 5: predictions_list = data_list + if self.original_model_args.no_torsion: + orig_complex_graph['ligand'].orig_pos = (orig_complex_graph['ligand'].pos.cpu().numpy() + orig_complex_graph.original_center.cpu().numpy()) + + filterHs = torch.not_equal(predictions_list[0]['ligand'].x[:, 0], 0).cpu().numpy() + + if isinstance(orig_complex_graph['ligand'].orig_pos, list): + orig_complex_graph['ligand'].orig_pos = orig_complex_graph['ligand'].orig_pos[0] + + ligand_pos = np.asarray([complex_graph['ligand'].pos.cpu().numpy()[filterHs] for complex_graph in predictions_list]) + orig_ligand_pos = np.expand_dims(orig_complex_graph['ligand'].orig_pos[filterHs] - orig_complex_graph.original_center.cpu().numpy(), axis=0) + rmsd = np.sqrt(((ligand_pos - orig_ligand_pos) ** 2).sum(axis=2).mean(axis=1)) + + rmsds.append(rmsd) + full_ligand_positions.append(np.asarray([complex_graph['ligand'].pos.cpu().numpy() for complex_graph in predictions_list])) + names.append(orig_complex_graph.name[0]) + assert(len(orig_complex_graph.name) == 1) # I just put this assert here because of the above line where I assumed that the list is always only lenght 1. Just in case it isn't maybe check what the names in there are. + with open(os.path.join(self.full_cache_path, f"ligand_positions{'' if self.cache_creation_id is None else '_id' + str(self.cache_creation_id)}.pkl"), 'wb') as f: + pickle.dump((full_ligand_positions, rmsds), f) + with open(os.path.join(self.full_cache_path, f"complex_names_in_same_order{'' if self.cache_creation_id is None else '_id' + str(self.cache_creation_id)}.pkl"), 'wb') as f: + pickle.dump((names), f) + + + diff --git a/data/protein_ligand_example_csv.csv b/data/protein_ligand_example_csv.csv new file mode 100644 index 0000000000000000000000000000000000000000..a65e47232fce75f344e11843fcb84152a5468164 --- /dev/null +++ b/data/protein_ligand_example_csv.csv @@ -0,0 +1,2 @@ +protein_path,ligand +examples/1cbr_protein.pdb,CCCC diff --git a/data/splits/timesplit_no_lig_overlap_train b/data/splits/timesplit_no_lig_overlap_train new file mode 100644 index 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a/data/splits/timesplit_test b/data/splits/timesplit_test new file mode 100644 index 0000000000000000000000000000000000000000..3e247f07215aaa5b5d027da94993de0bf5b200f5 --- /dev/null +++ b/data/splits/timesplit_test @@ -0,0 +1,363 @@ +6qqw +6d08 +6jap +6np2 +6uvp +6oxq +6jsn +6hzb +6qrc +6oio +6jag +6moa +6hld +6i9a +6e4c +6g24 +6jb4 +6s55 +6seo +6dyz +5zk5 +6jid +5ze6 +6qlu +6a6k +6qgf +6e3z +6te6 +6pka +6g2o +6jsf +5zxk +6qxd +6n97 +6jt3 +6qtr +6oy1 +6n96 +6qzh +6qqz +6qmt +6ibx +6hmt +5zk7 +6k3l +6cjs +6n9l +6ibz +6ott +6gge +6hot +6e3p +6md6 +6hlb +6fe5 +6uwp +6npp +6g2f +6mo7 +6bqd +6nsv +6i76 +6n53 +6g2c +6eeb +6n0m +6uvy +6ovz +6olx +6v5l +6hhg +5zcu +6dz2 +6mjq +6efk +6s9w +6gdy +6kqi +6ueg +6oxt +6oy0 +6qr7 +6i41 +6cyg +6qmr +6g27 +6ggb +6g3c +6n4e +6fcj +6quv +6iql +6i74 +6qr4 +6rnu +6jib +6izq +6qw8 +6qto +6qrd +6hza +6e5s +6dz3 +6e6w +6cyh +5zlf +6om4 +6gga +6pgp +6qqv +6qtq +6gj6 +6os5 +6s07 +6i77 +6hhj +6ahs +6oxx +6mjj +6hor +6jb0 +6i68 +6pz4 +6mhb +6uim +6jsg +6i78 +6oxy 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copy, time +import numpy as np +from collections import defaultdict +from rdkit import Chem, RDLogger +from rdkit.Chem import AllChem, rdMolTransforms +from rdkit import Geometry +import networkx as nx +from scipy.optimize import differential_evolution + +RDLogger.DisableLog('rdApp.*') + +""" + Conformer matching routines from Torsional Diffusion +""" + +def GetDihedral(conf, atom_idx): + return rdMolTransforms.GetDihedralRad(conf, atom_idx[0], atom_idx[1], atom_idx[2], atom_idx[3]) + + +def SetDihedral(conf, atom_idx, new_vale): + rdMolTransforms.SetDihedralRad(conf, atom_idx[0], atom_idx[1], atom_idx[2], atom_idx[3], new_vale) + + +def apply_changes(mol, values, rotable_bonds, conf_id): + opt_mol = copy.copy(mol) + [SetDihedral(opt_mol.GetConformer(conf_id), rotable_bonds[r], values[r]) for r in range(len(rotable_bonds))] + return opt_mol + + +def optimize_rotatable_bonds(mol, true_mol, rotable_bonds, probe_id=-1, ref_id=-1, seed=0, popsize=15, maxiter=500, + mutation=(0.5, 1), recombination=0.8): + opt = OptimizeConformer(mol, true_mol, rotable_bonds, seed=seed, probe_id=probe_id, ref_id=ref_id) + max_bound = [np.pi] * len(opt.rotable_bonds) + min_bound = [-np.pi] * len(opt.rotable_bonds) + bounds = (min_bound, max_bound) + bounds = list(zip(bounds[0], bounds[1])) + + # Optimize conformations + result = differential_evolution(opt.score_conformation, bounds, + maxiter=maxiter, popsize=popsize, + mutation=mutation, recombination=recombination, disp=False, seed=seed) + opt_mol = apply_changes(opt.mol, result['x'], opt.rotable_bonds, conf_id=probe_id) + + return opt_mol + + +class OptimizeConformer: + def __init__(self, mol, true_mol, rotable_bonds, probe_id=-1, ref_id=-1, seed=None): + super(OptimizeConformer, self).__init__() + if seed: + np.random.seed(seed) + self.rotable_bonds = rotable_bonds + self.mol = mol + self.true_mol = true_mol + self.probe_id = probe_id + self.ref_id = ref_id + + def score_conformation(self, values): + for i, r in enumerate(self.rotable_bonds): + SetDihedral(self.mol.GetConformer(self.probe_id), r, values[i]) + return RMSD(self.mol, self.true_mol, self.probe_id, self.ref_id) + + +def get_torsion_angles(mol): + torsions_list = [] + G = nx.Graph() + for i, atom in enumerate(mol.GetAtoms()): + G.add_node(i) + nodes = set(G.nodes()) + for bond in mol.GetBonds(): + start, end = bond.GetBeginAtomIdx(), bond.GetEndAtomIdx() + G.add_edge(start, end) + for e in G.edges(): + G2 = copy.deepcopy(G) + G2.remove_edge(*e) + if nx.is_connected(G2): continue + l = list(sorted(nx.connected_components(G2), key=len)[0]) + if len(l) < 2: continue + n0 = list(G2.neighbors(e[0])) + n1 = list(G2.neighbors(e[1])) + torsions_list.append( + (n0[0], e[0], e[1], n1[0]) + ) + return torsions_list + + +# GeoMol +def get_torsions(mol_list): + print('USING GEOMOL GET TORSIONS FUNCTION') + atom_counter = 0 + torsionList = [] + for m in mol_list: + torsionSmarts = '[!$(*#*)&!D1]-&!@[!$(*#*)&!D1]' + torsionQuery = Chem.MolFromSmarts(torsionSmarts) + matches = m.GetSubstructMatches(torsionQuery) + for match in matches: + idx2 = match[0] + idx3 = match[1] + bond = m.GetBondBetweenAtoms(idx2, idx3) + jAtom = m.GetAtomWithIdx(idx2) + kAtom = m.GetAtomWithIdx(idx3) + for b1 in jAtom.GetBonds(): + if (b1.GetIdx() == bond.GetIdx()): + continue + idx1 = b1.GetOtherAtomIdx(idx2) + for b2 in kAtom.GetBonds(): + if ((b2.GetIdx() == bond.GetIdx()) + or (b2.GetIdx() == b1.GetIdx())): + continue + idx4 = b2.GetOtherAtomIdx(idx3) + # skip 3-membered rings + if (idx4 == idx1): + continue + if m.GetAtomWithIdx(idx4).IsInRing(): + torsionList.append( + (idx4 + atom_counter, idx3 + atom_counter, idx2 + atom_counter, idx1 + atom_counter)) + break + else: + torsionList.append( + (idx1 + atom_counter, idx2 + atom_counter, idx3 + atom_counter, idx4 + atom_counter)) + break + break + + atom_counter += m.GetNumAtoms() + return torsionList + + +def A_transpose_matrix(alpha): + return np.array([[np.cos(alpha), np.sin(alpha)], [-np.sin(alpha), np.cos(alpha)]], dtype=np.double) + + +def S_vec(alpha): + return np.array([[np.cos(alpha)], [np.sin(alpha)]], dtype=np.double) + + +def GetDihedralFromPointCloud(Z, atom_idx): + p = Z[list(atom_idx)] + b = p[:-1] - p[1:] + b[0] *= -1 + v = np.array([v - (v.dot(b[1]) / b[1].dot(b[1])) * b[1] for v in [b[0], b[2]]]) + # Normalize vectors + v /= np.sqrt(np.einsum('...i,...i', v, v)).reshape(-1, 1) + b1 = b[1] / np.linalg.norm(b[1]) + x = np.dot(v[0], v[1]) + m = np.cross(v[0], b1) + y = np.dot(m, v[1]) + return np.arctan2(y, x) + + +def get_dihedral_vonMises(mol, conf, atom_idx, Z): + Z = np.array(Z) + v = np.zeros((2, 1)) + iAtom = mol.GetAtomWithIdx(atom_idx[1]) + jAtom = mol.GetAtomWithIdx(atom_idx[2]) + k_0 = atom_idx[0] + i = atom_idx[1] + j = atom_idx[2] + l_0 = atom_idx[3] + for b1 in iAtom.GetBonds(): + k = b1.GetOtherAtomIdx(i) + if k == j: + continue + for b2 in jAtom.GetBonds(): + l = b2.GetOtherAtomIdx(j) + if l == i: + continue + assert k != l + s_star = S_vec(GetDihedralFromPointCloud(Z, (k, i, j, l))) + a_mat = A_transpose_matrix(GetDihedral(conf, (k, i, j, k_0)) + GetDihedral(conf, (l_0, i, j, l))) + v = v + np.matmul(a_mat, s_star) + v = v / np.linalg.norm(v) + v = v.reshape(-1) + return np.arctan2(v[1], v[0]) + + +def get_von_mises_rms(mol, mol_rdkit, rotable_bonds, conf_id): + new_dihedrals = np.zeros(len(rotable_bonds)) + for idx, r in enumerate(rotable_bonds): + new_dihedrals[idx] = get_dihedral_vonMises(mol_rdkit, + mol_rdkit.GetConformer(conf_id), r, + mol.GetConformer().GetPositions()) + mol_rdkit = apply_changes(mol_rdkit, new_dihedrals, rotable_bonds, conf_id) + return RMSD(mol_rdkit, mol, conf_id) + + +def mmff_func(mol): + mol_mmff = copy.deepcopy(mol) + AllChem.MMFFOptimizeMoleculeConfs(mol_mmff, mmffVariant='MMFF94s') + for i in range(mol.GetNumConformers()): + coords = mol_mmff.GetConformers()[i].GetPositions() + for j in range(coords.shape[0]): + mol.GetConformer(i).SetAtomPosition(j, + Geometry.Point3D(*coords[j])) + + +RMSD = AllChem.AlignMol diff --git a/datasets/esm_embedding_preparation.py b/datasets/esm_embedding_preparation.py new file mode 100644 index 0000000000000000000000000000000000000000..f6162d2fd983c0dc844a61d90f49119a0813d183 --- /dev/null +++ b/datasets/esm_embedding_preparation.py @@ -0,0 +1,88 @@ +import os +from argparse import FileType, ArgumentParser + +import numpy as np +import pandas as pd +from Bio.PDB import PDBParser +from Bio.Seq import Seq +from Bio.SeqRecord import SeqRecord +from tqdm import tqdm +from Bio import SeqIO + + + +def esm_embedding_prep(out_file, protein_path): + biopython_parser = PDBParser() + + three_to_one = { + "ALA": "A", + "ARG": "R", + "ASN": "N", + "ASP": "D", + "CYS": "C", + "GLN": "Q", + "GLU": "E", + "GLY": "G", + "HIS": "H", + "ILE": "I", + "LEU": "L", + "LYS": "K", + "MET": "M", + "MSE": "M", # MSE this is almost the same AA as MET. The sulfur is just replaced by Selen + "PHE": "F", + "PRO": "P", + "PYL": "O", + "SER": "S", + "SEC": "U", + "THR": "T", + "TRP": "W", + "TYR": "Y", + "VAL": "V", + "ASX": "B", + "GLX": "Z", + "XAA": "X", + "XLE": "J", + } + + file_paths = [protein_path] + sequences = [] + ids = [] + for file_path in tqdm(file_paths): + structure = biopython_parser.get_structure("random_id", file_path) + structure = structure[0] + for i, chain in enumerate(structure): + seq = "" + for res_idx, residue in enumerate(chain): + if residue.get_resname() == "HOH": + continue + residue_coords = [] + c_alpha, n, c = None, None, None + for atom in residue: + if atom.name == "CA": + c_alpha = list(atom.get_vector()) + if atom.name == "N": + n = list(atom.get_vector()) + if atom.name == "C": + c = list(atom.get_vector()) + if ( + c_alpha != None and n != None and c != None + ): # only append residue if it is an amino acid + try: + seq += three_to_one[residue.get_resname()] + except Exception as e: + seq += "-" + print( + "encountered unknown AA: ", + residue.get_resname(), + " in the complex ", + file_path, + ". Replacing it with a dash - .", + ) + sequences.append(seq) + ids.append(f"{os.path.basename(file_path)}_chain_{i}") + records = [] + for (index, seq) in zip(ids, sequences): + record = SeqRecord(Seq(seq), str(index)) + record.description = "" + records.append(record) + SeqIO.write(records, out_file, "fasta") diff --git a/datasets/esm_embeddings_to_pt.py b/datasets/esm_embeddings_to_pt.py new file mode 100644 index 0000000000000000000000000000000000000000..3f95414c62b01fb385a71a1181435093a5b5ff32 --- /dev/null +++ b/datasets/esm_embeddings_to_pt.py @@ -0,0 +1,17 @@ + +import os +from argparse import ArgumentParser + +import torch +from tqdm import tqdm + + +parser = ArgumentParser() +parser.add_argument('--esm_embeddings_path', type=str, default='data/embeddings_output', help='') +parser.add_argument('--output_path', type=str, default='data/esm2_3billion_embeddings.pt', help='') +args = parser.parse_args() + +dict = {} +for filename in tqdm(os.listdir(args.esm_embeddings_path)): + dict[filename.split('.')[0]] = torch.load(os.path.join(args.esm_embeddings_path,filename))['representations'][33] +torch.save(dict,args.output_path) \ No newline at end of file diff --git a/datasets/pdbbind.py b/datasets/pdbbind.py new file mode 100644 index 0000000000000000000000000000000000000000..0a587944049bef93105db59d8f1fb0ae6df4df15 --- /dev/null +++ b/datasets/pdbbind.py @@ -0,0 +1,705 @@ +import binascii +import glob +import hashlib +import os +import pickle +from collections import defaultdict +from multiprocessing import Pool +import random +import copy + +import numpy as np +import torch +from rdkit.Chem import MolToSmiles, MolFromSmiles, AddHs +from torch_geometric.data import Dataset, HeteroData +from torch_geometric.loader import DataLoader, DataListLoader +from torch_geometric.transforms import BaseTransform +from tqdm import tqdm + +from datasets.process_mols import ( + read_molecule, + get_rec_graph, + generate_conformer, + get_lig_graph_with_matching, + extract_receptor_structure, + parse_receptor, + parse_pdb_from_path, +) +from utils.diffusion_utils import modify_conformer, set_time +from utils.utils import read_strings_from_txt +from utils import so3, torus + + +class NoiseTransform(BaseTransform): + def __init__(self, t_to_sigma, no_torsion, all_atom): + self.t_to_sigma = t_to_sigma + self.no_torsion = no_torsion + self.all_atom = all_atom + + def __call__(self, data): + t = np.random.uniform() + t_tr, t_rot, t_tor = t, t, t + return self.apply_noise(data, t_tr, t_rot, t_tor) + + def apply_noise( + self, + data, + t_tr, + t_rot, + t_tor, + tr_update=None, + rot_update=None, + torsion_updates=None, + ): + if not torch.is_tensor(data["ligand"].pos): + data["ligand"].pos = random.choice(data["ligand"].pos) + + tr_sigma, rot_sigma, tor_sigma = self.t_to_sigma(t_tr, t_rot, t_tor) + set_time(data, t_tr, t_rot, t_tor, 1, self.all_atom, device=None) + + tr_update = ( + torch.normal(mean=0, std=tr_sigma, size=(1, 3)) + if tr_update is None + else tr_update + ) + rot_update = so3.sample_vec(eps=rot_sigma) if rot_update is None else rot_update + torsion_updates = ( + np.random.normal( + loc=0.0, scale=tor_sigma, size=data["ligand"].edge_mask.sum() + ) + if torsion_updates is None + else torsion_updates + ) + torsion_updates = None if self.no_torsion else torsion_updates + modify_conformer( + data, tr_update, torch.from_numpy(rot_update).float(), torsion_updates + ) + + data.tr_score = -tr_update / tr_sigma**2 + data.rot_score = ( + torch.from_numpy(so3.score_vec(vec=rot_update, eps=rot_sigma)) + .float() + .unsqueeze(0) + ) + data.tor_score = ( + None + if self.no_torsion + else torch.from_numpy(torus.score(torsion_updates, tor_sigma)).float() + ) + data.tor_sigma_edge = ( + None + if self.no_torsion + else np.ones(data["ligand"].edge_mask.sum()) * tor_sigma + ) + return data + + +class PDBBind(Dataset): + def __init__( + self, + root, + transform=None, + cache_path="data/cache", + split_path="data/", + limit_complexes=0, + receptor_radius=30, + num_workers=1, + c_alpha_max_neighbors=None, + popsize=15, + maxiter=15, + matching=True, + keep_original=False, + max_lig_size=None, + remove_hs=False, + num_conformers=1, + all_atoms=False, + atom_radius=5, + atom_max_neighbors=None, + esm_embeddings_path=None, + require_ligand=False, + ligands_list=None, + protein_path_list=None, + ligand_descriptions=None, + keep_local_structures=False, + ): + + super(PDBBind, self).__init__(root, transform) + self.pdbbind_dir = root + self.max_lig_size = max_lig_size + self.split_path = split_path + self.limit_complexes = limit_complexes + self.receptor_radius = receptor_radius + self.num_workers = num_workers + self.c_alpha_max_neighbors = c_alpha_max_neighbors + self.remove_hs = remove_hs + self.esm_embeddings_path = esm_embeddings_path + self.require_ligand = require_ligand + self.protein_path_list = protein_path_list + self.ligand_descriptions = ligand_descriptions + self.keep_local_structures = keep_local_structures + if ( + matching + or protein_path_list is not None + and ligand_descriptions is not None + ): + cache_path += "_torsion" + if all_atoms: + cache_path += "_allatoms" + self.full_cache_path = os.path.join( + cache_path, + f"limit{self.limit_complexes}" + f"_INDEX{os.path.splitext(os.path.basename(self.split_path))[0]}" + f"_maxLigSize{self.max_lig_size}_H{int(not self.remove_hs)}" + f"_recRad{self.receptor_radius}_recMax{self.c_alpha_max_neighbors}" + + ( + "" + if not all_atoms + else f"_atomRad{atom_radius}_atomMax{atom_max_neighbors}" + ) + + ("" if not matching or num_conformers == 1 else f"_confs{num_conformers}") + + ("" if self.esm_embeddings_path is None else f"_esmEmbeddings") + + ("" if not keep_local_structures else f"_keptLocalStruct") + + ( + "" + if protein_path_list is None or ligand_descriptions is None + else str( + binascii.crc32( + "".join(ligand_descriptions + protein_path_list).encode() + ) + ) + ), + ) + self.popsize, self.maxiter = popsize, maxiter + self.matching, self.keep_original = matching, keep_original + self.num_conformers = num_conformers + self.all_atoms = all_atoms + self.atom_radius, self.atom_max_neighbors = atom_radius, atom_max_neighbors + if not os.path.exists( + os.path.join(self.full_cache_path, "heterographs.pkl") + ) or ( + require_ligand + and not os.path.exists( + os.path.join(self.full_cache_path, "rdkit_ligands.pkl") + ) + ): + os.makedirs(self.full_cache_path, exist_ok=True) + if protein_path_list is None or ligand_descriptions is None: + self.preprocessing() + else: + self.inference_preprocessing() + + print( + "loading data from memory: ", + os.path.join(self.full_cache_path, "heterographs.pkl"), + ) + with open(os.path.join(self.full_cache_path, "heterographs.pkl"), "rb") as f: + self.complex_graphs = pickle.load(f) + if require_ligand: + with open( + os.path.join(self.full_cache_path, "rdkit_ligands.pkl"), "rb" + ) as f: + self.rdkit_ligands = pickle.load(f) + + print_statistics(self.complex_graphs) + + def len(self): + return len(self.complex_graphs) + + def get(self, idx): + if self.require_ligand: + complex_graph = copy.deepcopy(self.complex_graphs[idx]) + complex_graph.mol = copy.deepcopy(self.rdkit_ligands[idx]) + return complex_graph + else: + return copy.deepcopy(self.complex_graphs[idx]) + + def preprocessing(self): + print( + f"Processing complexes from [{self.split_path}] and saving it to [{self.full_cache_path}]" + ) + + complex_names_all = read_strings_from_txt(self.split_path) + if self.limit_complexes is not None and self.limit_complexes != 0: + complex_names_all = complex_names_all[: self.limit_complexes] + print(f"Loading {len(complex_names_all)} complexes.") + + if self.esm_embeddings_path is not None: + id_to_embeddings = torch.load(self.esm_embeddings_path) + chain_embeddings_dictlist = defaultdict(list) + for key, embedding in id_to_embeddings.items(): + key_name = key.split("_")[0] + if key_name in complex_names_all: + chain_embeddings_dictlist[key_name].append(embedding) + lm_embeddings_chains_all = [] + for name in complex_names_all: + lm_embeddings_chains_all.append(chain_embeddings_dictlist[name]) + else: + lm_embeddings_chains_all = [None] * len(complex_names_all) + + if self.num_workers > 1: + # running preprocessing in parallel on multiple workers and saving the progress every 1000 complexes + for i in range(len(complex_names_all) // 1000 + 1): + if os.path.exists( + os.path.join(self.full_cache_path, f"heterographs{i}.pkl") + ): + continue + complex_names = complex_names_all[1000 * i : 1000 * (i + 1)] + lm_embeddings_chains = lm_embeddings_chains_all[ + 1000 * i : 1000 * (i + 1) + ] + complex_graphs, rdkit_ligands = [], [] + if self.num_workers > 1: + p = Pool(self.num_workers, maxtasksperchild=1) + p.__enter__() + with tqdm( + total=len(complex_names), + desc=f"loading complexes {i}/{len(complex_names_all)//1000+1}", + ) as pbar: + map_fn = p.imap_unordered if self.num_workers > 1 else map + for t in map_fn( + self.get_complex, + zip( + complex_names, + lm_embeddings_chains, + [None] * len(complex_names), + [None] * len(complex_names), + ), + ): + complex_graphs.extend(t[0]) + rdkit_ligands.extend(t[1]) + pbar.update() + if self.num_workers > 1: + p.__exit__(None, None, None) + + with open( + os.path.join(self.full_cache_path, f"heterographs{i}.pkl"), "wb" + ) as f: + pickle.dump((complex_graphs), f) + with open( + os.path.join(self.full_cache_path, f"rdkit_ligands{i}.pkl"), "wb" + ) as f: + pickle.dump((rdkit_ligands), f) + + complex_graphs_all = [] + for i in range(len(complex_names_all) // 1000 + 1): + with open( + os.path.join(self.full_cache_path, f"heterographs{i}.pkl"), "rb" + ) as f: + l = pickle.load(f) + complex_graphs_all.extend(l) + with open( + os.path.join(self.full_cache_path, f"heterographs.pkl"), "wb" + ) as f: + pickle.dump((complex_graphs_all), f) + + rdkit_ligands_all = [] + for i in range(len(complex_names_all) // 1000 + 1): + with open( + os.path.join(self.full_cache_path, f"rdkit_ligands{i}.pkl"), "rb" + ) as f: + l = pickle.load(f) + rdkit_ligands_all.extend(l) + with open( + os.path.join(self.full_cache_path, f"rdkit_ligands.pkl"), "wb" + ) as f: + pickle.dump((rdkit_ligands_all), f) + else: + complex_graphs, rdkit_ligands = [], [] + with tqdm(total=len(complex_names_all), desc="loading complexes") as pbar: + for t in map( + self.get_complex, + zip( + complex_names_all, + lm_embeddings_chains_all, + [None] * len(complex_names_all), + [None] * len(complex_names_all), + ), + ): + complex_graphs.extend(t[0]) + rdkit_ligands.extend(t[1]) + pbar.update() + with open( + os.path.join(self.full_cache_path, "heterographs.pkl"), "wb" + ) as f: + pickle.dump((complex_graphs), f) + with open( + os.path.join(self.full_cache_path, "rdkit_ligands.pkl"), "wb" + ) as f: + pickle.dump((rdkit_ligands), f) + + def inference_preprocessing(self): + ligands_list = [] + print("Reading molecules and generating local structures with RDKit") + for ligand_description in tqdm(self.ligand_descriptions): + mol = MolFromSmiles(ligand_description) # check if it is a smiles or a path + if mol is not None: + mol = AddHs(mol) + generate_conformer(mol) + ligands_list.append(mol) + else: + mol = read_molecule(ligand_description, remove_hs=False, sanitize=True) + if not self.keep_local_structures: + mol.RemoveAllConformers() + mol = AddHs(mol) + generate_conformer(mol) + ligands_list.append(mol) + + if self.esm_embeddings_path is not None: + print("Reading language model embeddings.") + lm_embeddings_chains_all = [] + if not os.path.exists(self.esm_embeddings_path): + raise Exception( + "ESM embeddings path does not exist: ", self.esm_embeddings_path + ) + for protein_path in self.protein_path_list: + embeddings_paths = sorted( + glob.glob( + os.path.join( + self.esm_embeddings_path, os.path.basename(protein_path) + ) + + "*" + ) + ) + lm_embeddings_chains = [] + for embeddings_path in embeddings_paths: + lm_embeddings_chains.append( + torch.load(embeddings_path)["representations"][33] + ) + lm_embeddings_chains_all.append(lm_embeddings_chains) + else: + lm_embeddings_chains_all = [None] * len(self.protein_path_list) + + print("Generating graphs for ligands and proteins") + if self.num_workers > 1: + # running preprocessing in parallel on multiple workers and saving the progress every 1000 complexes + for i in range(len(self.protein_path_list) // 1000 + 1): + if os.path.exists( + os.path.join(self.full_cache_path, f"heterographs{i}.pkl") + ): + continue + protein_paths_chunk = self.protein_path_list[1000 * i : 1000 * (i + 1)] + ligand_description_chunk = self.ligand_descriptions[ + 1000 * i : 1000 * (i + 1) + ] + ligands_chunk = ligands_list[1000 * i : 1000 * (i + 1)] + lm_embeddings_chains = lm_embeddings_chains_all[ + 1000 * i : 1000 * (i + 1) + ] + complex_graphs, rdkit_ligands = [], [] + if self.num_workers > 1: + p = Pool(self.num_workers, maxtasksperchild=1) + p.__enter__() + with tqdm( + total=len(protein_paths_chunk), + desc=f"loading complexes {i}/{len(protein_paths_chunk)//1000+1}", + ) as pbar: + map_fn = p.imap_unordered if self.num_workers > 1 else map + for t in map_fn( + self.get_complex, + zip( + protein_paths_chunk, + lm_embeddings_chains, + ligands_chunk, + ligand_description_chunk, + ), + ): + complex_graphs.extend(t[0]) + rdkit_ligands.extend(t[1]) + pbar.update() + if self.num_workers > 1: + p.__exit__(None, None, None) + + with open( + os.path.join(self.full_cache_path, f"heterographs{i}.pkl"), "wb" + ) as f: + pickle.dump((complex_graphs), f) + with open( + os.path.join(self.full_cache_path, f"rdkit_ligands{i}.pkl"), "wb" + ) as f: + pickle.dump((rdkit_ligands), f) + + complex_graphs_all = [] + for i in range(len(self.protein_path_list) // 1000 + 1): + with open( + os.path.join(self.full_cache_path, f"heterographs{i}.pkl"), "rb" + ) as f: + l = pickle.load(f) + complex_graphs_all.extend(l) + with open( + os.path.join(self.full_cache_path, f"heterographs.pkl"), "wb" + ) as f: + pickle.dump((complex_graphs_all), f) + + rdkit_ligands_all = [] + for i in range(len(self.protein_path_list) // 1000 + 1): + with open( + os.path.join(self.full_cache_path, f"rdkit_ligands{i}.pkl"), "rb" + ) as f: + l = pickle.load(f) + rdkit_ligands_all.extend(l) + with open( + os.path.join(self.full_cache_path, f"rdkit_ligands.pkl"), "wb" + ) as f: + pickle.dump((rdkit_ligands_all), f) + else: + complex_graphs, rdkit_ligands = [], [] + with tqdm( + total=len(self.protein_path_list), desc="loading complexes" + ) as pbar: + for t in map( + self.get_complex, + zip( + self.protein_path_list, + lm_embeddings_chains_all, + ligands_list, + self.ligand_descriptions, + ), + ): + complex_graphs.extend(t[0]) + rdkit_ligands.extend(t[1]) + pbar.update() + with open( + os.path.join(self.full_cache_path, "heterographs.pkl"), "wb" + ) as f: + pickle.dump((complex_graphs), f) + with open( + os.path.join(self.full_cache_path, "rdkit_ligands.pkl"), "wb" + ) as f: + pickle.dump((rdkit_ligands), f) + + def get_complex(self, par): + name, lm_embedding_chains, ligand, ligand_description = par + if not os.path.exists(os.path.join(self.pdbbind_dir, name)) and ligand is None: + print("Folder not found", name) + return [], [] + + if ligand is not None: + rec_model = parse_pdb_from_path(name) + name = f"{name}____{ligand_description}" + ligs = [ligand] + else: + try: + rec_model = parse_receptor(name, self.pdbbind_dir) + except Exception as e: + print(f"Skipping {name} because of the error:") + print(e) + return [], [] + + ligs = read_mols(self.pdbbind_dir, name, remove_hs=False) + complex_graphs = [] + for i, lig in enumerate(ligs): + if ( + self.max_lig_size is not None + and lig.GetNumHeavyAtoms() > self.max_lig_size + ): + print( + f"Ligand with {lig.GetNumHeavyAtoms()} heavy atoms is larger than max_lig_size {self.max_lig_size}. Not including {name} in preprocessed data." + ) + continue + complex_graph = HeteroData() + complex_graph["name"] = name + try: + get_lig_graph_with_matching( + lig, + complex_graph, + self.popsize, + self.maxiter, + self.matching, + self.keep_original, + self.num_conformers, + remove_hs=self.remove_hs, + ) + print(lm_embedding_chains) + ( + rec, + rec_coords, + c_alpha_coords, + n_coords, + c_coords, + lm_embeddings, + ) = extract_receptor_structure( + copy.deepcopy(rec_model), + lig, + lm_embedding_chains=lm_embedding_chains, + ) + if lm_embeddings is not None and len(c_alpha_coords) != len( + lm_embeddings + ): + print( + f"LM embeddings for complex {name} did not have the right length for the protein. Skipping {name}." + ) + continue + + get_rec_graph( + rec, + rec_coords, + c_alpha_coords, + n_coords, + c_coords, + complex_graph, + rec_radius=self.receptor_radius, + c_alpha_max_neighbors=self.c_alpha_max_neighbors, + all_atoms=self.all_atoms, + atom_radius=self.atom_radius, + atom_max_neighbors=self.atom_max_neighbors, + remove_hs=self.remove_hs, + lm_embeddings=lm_embeddings, + ) + + except Exception as e: + print(f"Skipping {name} because of the error:") + print(e) + raise e + continue + + protein_center = torch.mean( + complex_graph["receptor"].pos, dim=0, keepdim=True + ) + complex_graph["receptor"].pos -= protein_center + if self.all_atoms: + complex_graph["atom"].pos -= protein_center + + if (not self.matching) or self.num_conformers == 1: + complex_graph["ligand"].pos -= protein_center + else: + for p in complex_graph["ligand"].pos: + p -= protein_center + + complex_graph.original_center = protein_center + complex_graphs.append(complex_graph) + return complex_graphs, ligs + + +def print_statistics(complex_graphs): + statistics = ([], [], [], []) + + for complex_graph in complex_graphs: + lig_pos = ( + complex_graph["ligand"].pos + if torch.is_tensor(complex_graph["ligand"].pos) + else complex_graph["ligand"].pos[0] + ) + radius_protein = torch.max( + torch.linalg.vector_norm(complex_graph["receptor"].pos, dim=1) + ) + molecule_center = torch.mean(lig_pos, dim=0) + radius_molecule = torch.max( + torch.linalg.vector_norm(lig_pos - molecule_center.unsqueeze(0), dim=1) + ) + distance_center = torch.linalg.vector_norm(molecule_center) + statistics[0].append(radius_protein) + statistics[1].append(radius_molecule) + statistics[2].append(distance_center) + if "rmsd_matching" in complex_graph: + statistics[3].append(complex_graph.rmsd_matching) + else: + statistics[3].append(0) + + name = [ + "radius protein", + "radius molecule", + "distance protein-mol", + "rmsd matching", + ] + print("Number of complexes: ", len(complex_graphs)) + for i in range(4): + array = np.asarray(statistics[i]) + print( + f"{name[i]}: mean {np.mean(array)}, std {np.std(array)}, max {np.max(array)}" + ) + + +def construct_loader(args, t_to_sigma): + transform = NoiseTransform( + t_to_sigma=t_to_sigma, no_torsion=args.no_torsion, all_atom=args.all_atoms + ) + + common_args = { + "transform": transform, + "root": args.data_dir, + "limit_complexes": args.limit_complexes, + "receptor_radius": args.receptor_radius, + "c_alpha_max_neighbors": args.c_alpha_max_neighbors, + "remove_hs": args.remove_hs, + "max_lig_size": args.max_lig_size, + "matching": not args.no_torsion, + "popsize": args.matching_popsize, + "maxiter": args.matching_maxiter, + "num_workers": args.num_workers, + "all_atoms": args.all_atoms, + "atom_radius": args.atom_radius, + "atom_max_neighbors": args.atom_max_neighbors, + "esm_embeddings_path": args.esm_embeddings_path, + } + + train_dataset = PDBBind( + cache_path=args.cache_path, + split_path=args.split_train, + keep_original=True, + num_conformers=args.num_conformers, + **common_args, + ) + val_dataset = PDBBind( + cache_path=args.cache_path, + split_path=args.split_val, + keep_original=True, + **common_args, + ) + + loader_class = DataListLoader if torch.cuda.is_available() else DataLoader + train_loader = loader_class( + dataset=train_dataset, + batch_size=args.batch_size, + num_workers=args.num_dataloader_workers, + shuffle=True, + pin_memory=args.pin_memory, + ) + val_loader = loader_class( + dataset=val_dataset, + batch_size=args.batch_size, + num_workers=args.num_dataloader_workers, + shuffle=True, + pin_memory=args.pin_memory, + ) + + return train_loader, val_loader + + +def read_mol(pdbbind_dir, name, remove_hs=False): + lig = read_molecule( + os.path.join(pdbbind_dir, name, f"{name}_ligand.sdf"), + remove_hs=remove_hs, + sanitize=True, + ) + if lig is None: # read mol2 file if sdf file cannot be sanitized + lig = read_molecule( + os.path.join(pdbbind_dir, name, f"{name}_ligand.mol2"), + remove_hs=remove_hs, + sanitize=True, + ) + return lig + + +def read_mols(pdbbind_dir, name, remove_hs=False): + ligs = [] + for file in os.listdir(os.path.join(pdbbind_dir, name)): + if file.endswith(".sdf") and "rdkit" not in file: + lig = read_molecule( + os.path.join(pdbbind_dir, name, file), + remove_hs=remove_hs, + sanitize=True, + ) + if lig is None and os.path.exists( + os.path.join(pdbbind_dir, name, file[:-4] + ".mol2") + ): # read mol2 file if sdf file cannot be sanitized + print( + "Using the .sdf file failed. We found a .mol2 file instead and are trying to use that." + ) + lig = read_molecule( + os.path.join(pdbbind_dir, name, file[:-4] + ".mol2"), + remove_hs=remove_hs, + sanitize=True, + ) + if lig is not None: + ligs.append(lig) + return ligs diff --git a/datasets/pdbbind_lm_embedding_preparation.py b/datasets/pdbbind_lm_embedding_preparation.py new file mode 100644 index 0000000000000000000000000000000000000000..cabc81c489649cf3b8fe564421fdadc24bec6823 --- /dev/null +++ b/datasets/pdbbind_lm_embedding_preparation.py @@ -0,0 +1,94 @@ +import os +from argparse import FileType, ArgumentParser + +import numpy as np +from Bio.PDB import PDBParser +from Bio.Seq import Seq +from Bio.SeqRecord import SeqRecord +from tqdm import tqdm + +parser = ArgumentParser() +parser.add_argument('--data_dir', type=str, default='data/PDBBind_processed', help='') +parser.add_argument('--chain_cutoff', type=int, default=10, help='') +parser.add_argument('--out_file', type=str, default="data/pdbbind_sequences.fasta") +args = parser.parse_args() + +cutoff = args.chain_cutoff +data_dir = args.data_dir +names = os.listdir(data_dir) +#%% +from Bio import SeqIO +biopython_parser = PDBParser() + +three_to_one = {'ALA': 'A', +'ARG': 'R', +'ASN': 'N', +'ASP': 'D', +'CYS': 'C', +'GLN': 'Q', +'GLU': 'E', +'GLY': 'G', +'HIS': 'H', +'ILE': 'I', +'LEU': 'L', +'LYS': 'K', +'MET': 'M', +'MSE': 'M', # this is almost the same AA as MET. The sulfur is just replaced by Selen +'PHE': 'F', +'PRO': 'P', +'PYL': 'O', +'SER': 'S', +'SEC': 'U', +'THR': 'T', +'TRP': 'W', +'TYR': 'Y', +'VAL': 'V', +'ASX': 'B', +'GLX': 'Z', +'XAA': 'X', +'XLE': 'J'} + +sequences = [] +ids = [] +for name in tqdm(names): + if name == '.DS_Store': continue + if os.path.exists(os.path.join(data_dir, name, f'{name}_protein_processed.pdb')): + rec_path = os.path.join(data_dir, name, f'{name}_protein_processed.pdb') + else: + rec_path = os.path.join(data_dir, name, f'{name}_protein.pdb') + if cutoff > 10: + rec_path = os.path.join(data_dir, name, f'{name}_protein_obabel_reduce.pdb') + if not os.path.exists(rec_path): + rec_path = os.path.join(data_dir, name, f'{name}_protein.pdb') + structure = biopython_parser.get_structure('random_id', rec_path) + structure = structure[0] + for i, chain in enumerate(structure): + seq = '' + for res_idx, residue in enumerate(chain): + if residue.get_resname() == 'HOH': + continue + residue_coords = [] + c_alpha, n, c = None, None, None + for atom in residue: + if atom.name == 'CA': + c_alpha = list(atom.get_vector()) + if atom.name == 'N': + n = list(atom.get_vector()) + if atom.name == 'C': + c = list(atom.get_vector()) + if c_alpha != None and n != None and c != None: # only append residue if it is an amino acid and not + try: + seq += three_to_one[residue.get_resname()] + except Exception as e: + seq += '-' + print("encountered unknown AA: ", residue.get_resname(), ' in the complex ', name, '. Replacing it with a dash - .') + sequences.append(seq) + ids.append(f'{name}_chain_{i}') +records = [] +for (index, seq) in zip(ids,sequences): + record = SeqRecord(Seq(seq), str(index)) + record.description = '' + records.append(record) +SeqIO.write(records, args.out_file, "fasta") + + diff --git a/datasets/process_mols.py b/datasets/process_mols.py new file mode 100644 index 0000000000000000000000000000000000000000..dea50723324e51ebd20d557544ff1c10f895e029 --- /dev/null +++ b/datasets/process_mols.py @@ -0,0 +1,550 @@ +import copy +import os +import warnings + +import numpy as np +import scipy.spatial as spa +import torch +from Bio.PDB import PDBParser +from Bio.PDB.PDBExceptions import PDBConstructionWarning +from rdkit import Chem +from rdkit.Chem.rdchem import BondType as BT +from rdkit.Chem import AllChem, GetPeriodicTable, RemoveHs +from rdkit.Geometry import Point3D +from scipy import spatial +from scipy.special import softmax +from torch_cluster import radius_graph + + +import torch.nn.functional as F + +from datasets.conformer_matching import get_torsion_angles, optimize_rotatable_bonds +from utils.torsion import get_transformation_mask + + +biopython_parser = PDBParser() +periodic_table = GetPeriodicTable() +allowable_features = { + 'possible_atomic_num_list': list(range(1, 119)) + ['misc'], + 'possible_chirality_list': [ + 'CHI_UNSPECIFIED', + 'CHI_TETRAHEDRAL_CW', + 'CHI_TETRAHEDRAL_CCW', + 'CHI_OTHER' + ], + 'possible_degree_list': [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 'misc'], + 'possible_numring_list': [0, 1, 2, 3, 4, 5, 6, 'misc'], + 'possible_implicit_valence_list': [0, 1, 2, 3, 4, 5, 6, 'misc'], + 'possible_formal_charge_list': [-5, -4, -3, -2, -1, 0, 1, 2, 3, 4, 5, 'misc'], + 'possible_numH_list': [0, 1, 2, 3, 4, 5, 6, 7, 8, 'misc'], + 'possible_number_radical_e_list': [0, 1, 2, 3, 4, 'misc'], + 'possible_hybridization_list': [ + 'SP', 'SP2', 'SP3', 'SP3D', 'SP3D2', 'misc' + ], + 'possible_is_aromatic_list': [False, True], + 'possible_is_in_ring3_list': [False, True], + 'possible_is_in_ring4_list': [False, True], + 'possible_is_in_ring5_list': [False, True], + 'possible_is_in_ring6_list': [False, True], + 'possible_is_in_ring7_list': [False, True], + 'possible_is_in_ring8_list': [False, True], + 'possible_amino_acids': ['ALA', 'ARG', 'ASN', 'ASP', 'CYS', 'GLN', 'GLU', 'GLY', 'HIS', 'ILE', 'LEU', 'LYS', 'MET', + 'PHE', 'PRO', 'SER', 'THR', 'TRP', 'TYR', 'VAL', 'HIP', 'HIE', 'TPO', 'HID', 'LEV', 'MEU', + 'PTR', 'GLV', 'CYT', 'SEP', 'HIZ', 'CYM', 'GLM', 'ASQ', 'TYS', 'CYX', 'GLZ', 'misc'], + 'possible_atom_type_2': ['C*', 'CA', 'CB', 'CD', 'CE', 'CG', 'CH', 'CZ', 'N*', 'ND', 'NE', 'NH', 'NZ', 'O*', 'OD', + 'OE', 'OG', 'OH', 'OX', 'S*', 'SD', 'SG', 'misc'], + 'possible_atom_type_3': ['C', 'CA', 'CB', 'CD', 'CD1', 'CD2', 'CE', 'CE1', 'CE2', 'CE3', 'CG', 'CG1', 'CG2', 'CH2', + 'CZ', 'CZ2', 'CZ3', 'N', 'ND1', 'ND2', 'NE', 'NE1', 'NE2', 'NH1', 'NH2', 'NZ', 'O', 'OD1', + 'OD2', 'OE1', 'OE2', 'OG', 'OG1', 'OH', 'OXT', 'SD', 'SG', 'misc'], +} +bonds = {BT.SINGLE: 0, BT.DOUBLE: 1, BT.TRIPLE: 2, BT.AROMATIC: 3} + +lig_feature_dims = (list(map(len, [ + allowable_features['possible_atomic_num_list'], + allowable_features['possible_chirality_list'], + allowable_features['possible_degree_list'], + allowable_features['possible_formal_charge_list'], + allowable_features['possible_implicit_valence_list'], + allowable_features['possible_numH_list'], + allowable_features['possible_number_radical_e_list'], + allowable_features['possible_hybridization_list'], + allowable_features['possible_is_aromatic_list'], + allowable_features['possible_numring_list'], + allowable_features['possible_is_in_ring3_list'], + allowable_features['possible_is_in_ring4_list'], + allowable_features['possible_is_in_ring5_list'], + allowable_features['possible_is_in_ring6_list'], + allowable_features['possible_is_in_ring7_list'], + allowable_features['possible_is_in_ring8_list'], +])), 0) # number of scalar features + +rec_atom_feature_dims = (list(map(len, [ + allowable_features['possible_amino_acids'], + allowable_features['possible_atomic_num_list'], + allowable_features['possible_atom_type_2'], + allowable_features['possible_atom_type_3'], +])), 0) + +rec_residue_feature_dims = (list(map(len, [ + allowable_features['possible_amino_acids'] +])), 0) + + +def lig_atom_featurizer(mol): + ringinfo = mol.GetRingInfo() + atom_features_list = [] + for idx, atom in enumerate(mol.GetAtoms()): + atom_features_list.append([ + safe_index(allowable_features['possible_atomic_num_list'], atom.GetAtomicNum()), + allowable_features['possible_chirality_list'].index(str(atom.GetChiralTag())), + safe_index(allowable_features['possible_degree_list'], atom.GetTotalDegree()), + safe_index(allowable_features['possible_formal_charge_list'], atom.GetFormalCharge()), + safe_index(allowable_features['possible_implicit_valence_list'], atom.GetImplicitValence()), + safe_index(allowable_features['possible_numH_list'], atom.GetTotalNumHs()), + safe_index(allowable_features['possible_number_radical_e_list'], atom.GetNumRadicalElectrons()), + safe_index(allowable_features['possible_hybridization_list'], str(atom.GetHybridization())), + allowable_features['possible_is_aromatic_list'].index(atom.GetIsAromatic()), + safe_index(allowable_features['possible_numring_list'], ringinfo.NumAtomRings(idx)), + allowable_features['possible_is_in_ring3_list'].index(ringinfo.IsAtomInRingOfSize(idx, 3)), + allowable_features['possible_is_in_ring4_list'].index(ringinfo.IsAtomInRingOfSize(idx, 4)), + allowable_features['possible_is_in_ring5_list'].index(ringinfo.IsAtomInRingOfSize(idx, 5)), + allowable_features['possible_is_in_ring6_list'].index(ringinfo.IsAtomInRingOfSize(idx, 6)), + allowable_features['possible_is_in_ring7_list'].index(ringinfo.IsAtomInRingOfSize(idx, 7)), + allowable_features['possible_is_in_ring8_list'].index(ringinfo.IsAtomInRingOfSize(idx, 8)), + ]) + + return torch.tensor(atom_features_list) + + +def rec_residue_featurizer(rec): + feature_list = [] + for residue in rec.get_residues(): + feature_list.append([safe_index(allowable_features['possible_amino_acids'], residue.get_resname())]) + return torch.tensor(feature_list, dtype=torch.float32) # (N_res, 1) + + +def safe_index(l, e): + """ Return index of element e in list l. If e is not present, return the last index """ + try: + return l.index(e) + except: + return len(l) - 1 + + + +def parse_receptor(pdbid, pdbbind_dir): + rec = parsePDB(pdbid, pdbbind_dir) + return rec + + +def parsePDB(pdbid, pdbbind_dir): + rec_path = os.path.join(pdbbind_dir, pdbid, f'{pdbid}_protein_processed.pdb') + return parse_pdb_from_path(rec_path) + +def parse_pdb_from_path(path): + with warnings.catch_warnings(): + warnings.filterwarnings("ignore", category=PDBConstructionWarning) + structure = biopython_parser.get_structure('random_id', path) + rec = structure[0] + return rec + + +def extract_receptor_structure(rec, lig, lm_embedding_chains=None): + conf = lig.GetConformer() + lig_coords = conf.GetPositions() + min_distances = [] + coords = [] + c_alpha_coords = [] + n_coords = [] + c_coords = [] + valid_chain_ids = [] + lengths = [] + for i, chain in enumerate(rec): + chain_coords = [] # num_residues, num_atoms, 3 + chain_c_alpha_coords = [] + chain_n_coords = [] + chain_c_coords = [] + count = 0 + invalid_res_ids = [] + for res_idx, residue in enumerate(chain): + if residue.get_resname() == 'HOH': + invalid_res_ids.append(residue.get_id()) + continue + residue_coords = [] + c_alpha, n, c = None, None, None + for atom in residue: + if atom.name == 'CA': + c_alpha = list(atom.get_vector()) + if atom.name == 'N': + n = list(atom.get_vector()) + if atom.name == 'C': + c = list(atom.get_vector()) + residue_coords.append(list(atom.get_vector())) + + if c_alpha != None and n != None and c != None: + # only append residue if it is an amino acid and not some weird molecule that is part of the complex + chain_c_alpha_coords.append(c_alpha) + chain_n_coords.append(n) + chain_c_coords.append(c) + chain_coords.append(np.array(residue_coords)) + count += 1 + else: + invalid_res_ids.append(residue.get_id()) + for res_id in invalid_res_ids: + chain.detach_child(res_id) + if len(chain_coords) > 0: + all_chain_coords = np.concatenate(chain_coords, axis=0) + distances = spatial.distance.cdist(lig_coords, all_chain_coords) + min_distance = distances.min() + else: + min_distance = np.inf + + min_distances.append(min_distance) + lengths.append(count) + coords.append(chain_coords) + c_alpha_coords.append(np.array(chain_c_alpha_coords)) + n_coords.append(np.array(chain_n_coords)) + c_coords.append(np.array(chain_c_coords)) + if not count == 0: valid_chain_ids.append(chain.get_id()) + + min_distances = np.array(min_distances) + if len(valid_chain_ids) == 0: + valid_chain_ids.append(np.argmin(min_distances)) + valid_coords = [] + valid_c_alpha_coords = [] + valid_n_coords = [] + valid_c_coords = [] + valid_lengths = [] + invalid_chain_ids = [] + valid_lm_embeddings = [] + for i, chain in enumerate(rec): + if chain.get_id() in valid_chain_ids: + valid_coords.append(coords[i]) + valid_c_alpha_coords.append(c_alpha_coords[i]) + if lm_embedding_chains is not None: + if i >= len(lm_embedding_chains): + raise ValueError('Encountered valid chain id that was not present in the LM embeddings') + valid_lm_embeddings.append(lm_embedding_chains[i]) + valid_n_coords.append(n_coords[i]) + valid_c_coords.append(c_coords[i]) + valid_lengths.append(lengths[i]) + else: + invalid_chain_ids.append(chain.get_id()) + coords = [item for sublist in valid_coords for item in sublist] # list with n_residues arrays: [n_atoms, 3] + + c_alpha_coords = np.concatenate(valid_c_alpha_coords, axis=0) # [n_residues, 3] + n_coords = np.concatenate(valid_n_coords, axis=0) # [n_residues, 3] + c_coords = np.concatenate(valid_c_coords, axis=0) # [n_residues, 3] + lm_embeddings = np.concatenate(valid_lm_embeddings, axis=0) if lm_embedding_chains is not None else None + for invalid_id in invalid_chain_ids: + rec.detach_child(invalid_id) + + assert len(c_alpha_coords) == len(n_coords) + assert len(c_alpha_coords) == len(c_coords) + assert sum(valid_lengths) == len(c_alpha_coords) + return rec, coords, c_alpha_coords, n_coords, c_coords, lm_embeddings + + +def get_lig_graph(mol, complex_graph): + lig_coords = torch.from_numpy(mol.GetConformer().GetPositions()).float() + atom_feats = lig_atom_featurizer(mol) + + row, col, edge_type = [], [], [] + for bond in mol.GetBonds(): + start, end = bond.GetBeginAtomIdx(), bond.GetEndAtomIdx() + row += [start, end] + col += [end, start] + edge_type += 2 * [bonds[bond.GetBondType()]] if bond.GetBondType() != BT.UNSPECIFIED else [0, 0] + + edge_index = torch.tensor([row, col], dtype=torch.long) + edge_type = torch.tensor(edge_type, dtype=torch.long) + edge_attr = F.one_hot(edge_type, num_classes=len(bonds)).to(torch.float) + + complex_graph['ligand'].x = atom_feats + complex_graph['ligand'].pos = lig_coords + complex_graph['ligand', 'lig_bond', 'ligand'].edge_index = edge_index + complex_graph['ligand', 'lig_bond', 'ligand'].edge_attr = edge_attr + return + +def generate_conformer(mol): + ps = AllChem.ETKDGv2() + id = AllChem.EmbedMolecule(mol, ps) + if id == -1: + print('rdkit coords could not be generated without using random coords. using random coords now.') + ps.useRandomCoords = True + AllChem.EmbedMolecule(mol, ps) + AllChem.MMFFOptimizeMolecule(mol, confId=0) + # else: + # AllChem.MMFFOptimizeMolecule(mol_rdkit, confId=0) + +def get_lig_graph_with_matching(mol_, complex_graph, popsize, maxiter, matching, keep_original, num_conformers, remove_hs): + if matching: + mol_maybe_noh = copy.deepcopy(mol_) + if remove_hs: + mol_maybe_noh = RemoveHs(mol_maybe_noh, sanitize=True) + if keep_original: + complex_graph['ligand'].orig_pos = mol_maybe_noh.GetConformer().GetPositions() + + rotable_bonds = get_torsion_angles(mol_maybe_noh) + if not rotable_bonds: print("no_rotable_bonds but still using it") + + for i in range(num_conformers): + mol_rdkit = copy.deepcopy(mol_) + + mol_rdkit.RemoveAllConformers() + mol_rdkit = AllChem.AddHs(mol_rdkit) + generate_conformer(mol_rdkit) + if remove_hs: + mol_rdkit = RemoveHs(mol_rdkit, sanitize=True) + mol = copy.deepcopy(mol_maybe_noh) + if rotable_bonds: + optimize_rotatable_bonds(mol_rdkit, mol, rotable_bonds, popsize=popsize, maxiter=maxiter) + mol.AddConformer(mol_rdkit.GetConformer()) + rms_list = [] + AllChem.AlignMolConformers(mol, RMSlist=rms_list) + mol_rdkit.RemoveAllConformers() + mol_rdkit.AddConformer(mol.GetConformers()[1]) + + if i == 0: + complex_graph.rmsd_matching = rms_list[0] + get_lig_graph(mol_rdkit, complex_graph) + else: + if torch.is_tensor(complex_graph['ligand'].pos): + complex_graph['ligand'].pos = [complex_graph['ligand'].pos] + complex_graph['ligand'].pos.append(torch.from_numpy(mol_rdkit.GetConformer().GetPositions()).float()) + + else: # no matching + complex_graph.rmsd_matching = 0 + if remove_hs: mol_ = RemoveHs(mol_) + get_lig_graph(mol_, complex_graph) + + edge_mask, mask_rotate = get_transformation_mask(complex_graph) + complex_graph['ligand'].edge_mask = torch.tensor(edge_mask) + complex_graph['ligand'].mask_rotate = mask_rotate + + return + + +def get_calpha_graph(rec, c_alpha_coords, n_coords, c_coords, complex_graph, cutoff=20, max_neighbor=None, lm_embeddings=None): + n_rel_pos = n_coords - c_alpha_coords + c_rel_pos = c_coords - c_alpha_coords + num_residues = len(c_alpha_coords) + if num_residues <= 1: + raise ValueError(f"rec contains only 1 residue!") + + # Build the k-NN graph + distances = spa.distance.cdist(c_alpha_coords, c_alpha_coords) + src_list = [] + dst_list = [] + mean_norm_list = [] + for i in range(num_residues): + dst = list(np.where(distances[i, :] < cutoff)[0]) + dst.remove(i) + if max_neighbor != None and len(dst) > max_neighbor: + dst = list(np.argsort(distances[i, :]))[1: max_neighbor + 1] + if len(dst) == 0: + dst = list(np.argsort(distances[i, :]))[1:2] # choose second because first is i itself + print(f'The c_alpha_cutoff {cutoff} was too small for one c_alpha such that it had no neighbors. ' + f'So we connected it to the closest other c_alpha') + assert i not in dst + src = [i] * len(dst) + src_list.extend(src) + dst_list.extend(dst) + valid_dist = list(distances[i, dst]) + valid_dist_np = distances[i, dst] + sigma = np.array([1., 2., 5., 10., 30.]).reshape((-1, 1)) + weights = softmax(- valid_dist_np.reshape((1, -1)) ** 2 / sigma, axis=1) # (sigma_num, neigh_num) + assert weights[0].sum() > 1 - 1e-2 and weights[0].sum() < 1.01 + diff_vecs = c_alpha_coords[src, :] - c_alpha_coords[dst, :] # (neigh_num, 3) + mean_vec = weights.dot(diff_vecs) # (sigma_num, 3) + denominator = weights.dot(np.linalg.norm(diff_vecs, axis=1)) # (sigma_num,) + mean_vec_ratio_norm = np.linalg.norm(mean_vec, axis=1) / denominator # (sigma_num,) + mean_norm_list.append(mean_vec_ratio_norm) + assert len(src_list) == len(dst_list) + + node_feat = rec_residue_featurizer(rec) + mu_r_norm = torch.from_numpy(np.array(mean_norm_list).astype(np.float32)) + side_chain_vecs = torch.from_numpy( + np.concatenate([np.expand_dims(n_rel_pos, axis=1), np.expand_dims(c_rel_pos, axis=1)], axis=1)) + + complex_graph['receptor'].x = torch.cat([node_feat, torch.tensor(lm_embeddings)], axis=1) if lm_embeddings is not None else node_feat + complex_graph['receptor'].pos = torch.from_numpy(c_alpha_coords).float() + complex_graph['receptor'].mu_r_norm = mu_r_norm + complex_graph['receptor'].side_chain_vecs = side_chain_vecs.float() + complex_graph['receptor', 'rec_contact', 'receptor'].edge_index = torch.from_numpy(np.asarray([src_list, dst_list])) + + return + + +def rec_atom_featurizer(rec): + atom_feats = [] + for i, atom in enumerate(rec.get_atoms()): + atom_name, element = atom.name, atom.element + if element == 'CD': + element = 'C' + assert not element == '' + try: + atomic_num = periodic_table.GetAtomicNumber(element) + except: + atomic_num = -1 + atom_feat = [safe_index(allowable_features['possible_amino_acids'], atom.get_parent().get_resname()), + safe_index(allowable_features['possible_atomic_num_list'], atomic_num), + safe_index(allowable_features['possible_atom_type_2'], (atom_name + '*')[:2]), + safe_index(allowable_features['possible_atom_type_3'], atom_name)] + atom_feats.append(atom_feat) + + return atom_feats + + +def get_rec_graph(rec, rec_coords, c_alpha_coords, n_coords, c_coords, complex_graph, rec_radius, c_alpha_max_neighbors=None, all_atoms=False, + atom_radius=5, atom_max_neighbors=None, remove_hs=False, lm_embeddings=None): + if all_atoms: + return get_fullrec_graph(rec, rec_coords, c_alpha_coords, n_coords, c_coords, complex_graph, + c_alpha_cutoff=rec_radius, c_alpha_max_neighbors=c_alpha_max_neighbors, + atom_cutoff=atom_radius, atom_max_neighbors=atom_max_neighbors, remove_hs=remove_hs,lm_embeddings=lm_embeddings) + else: + return get_calpha_graph(rec, c_alpha_coords, n_coords, c_coords, complex_graph, rec_radius, c_alpha_max_neighbors,lm_embeddings=lm_embeddings) + + +def get_fullrec_graph(rec, rec_coords, c_alpha_coords, n_coords, c_coords, complex_graph, c_alpha_cutoff=20, + c_alpha_max_neighbors=None, atom_cutoff=5, atom_max_neighbors=None, remove_hs=False, lm_embeddings=None): + # builds the receptor graph with both residues and atoms + + n_rel_pos = n_coords - c_alpha_coords + c_rel_pos = c_coords - c_alpha_coords + num_residues = len(c_alpha_coords) + if num_residues <= 1: + raise ValueError(f"rec contains only 1 residue!") + + # Build the k-NN graph of residues + distances = spa.distance.cdist(c_alpha_coords, c_alpha_coords) + src_list = [] + dst_list = [] + mean_norm_list = [] + for i in range(num_residues): + dst = list(np.where(distances[i, :] < c_alpha_cutoff)[0]) + dst.remove(i) + if c_alpha_max_neighbors != None and len(dst) > c_alpha_max_neighbors: + dst = list(np.argsort(distances[i, :]))[1: c_alpha_max_neighbors + 1] + if len(dst) == 0: + dst = list(np.argsort(distances[i, :]))[1:2] # choose second because first is i itself + print(f'The c_alpha_cutoff {c_alpha_cutoff} was too small for one c_alpha such that it had no neighbors. ' + f'So we connected it to the closest other c_alpha') + assert i not in dst + src = [i] * len(dst) + src_list.extend(src) + dst_list.extend(dst) + valid_dist = list(distances[i, dst]) + valid_dist_np = distances[i, dst] + sigma = np.array([1., 2., 5., 10., 30.]).reshape((-1, 1)) + weights = softmax(- valid_dist_np.reshape((1, -1)) ** 2 / sigma, axis=1) # (sigma_num, neigh_num) + assert 1 - 1e-2 < weights[0].sum() < 1.01 + diff_vecs = c_alpha_coords[src, :] - c_alpha_coords[dst, :] # (neigh_num, 3) + mean_vec = weights.dot(diff_vecs) # (sigma_num, 3) + denominator = weights.dot(np.linalg.norm(diff_vecs, axis=1)) # (sigma_num,) + mean_vec_ratio_norm = np.linalg.norm(mean_vec, axis=1) / denominator # (sigma_num,) + mean_norm_list.append(mean_vec_ratio_norm) + assert len(src_list) == len(dst_list) + + node_feat = rec_residue_featurizer(rec) + mu_r_norm = torch.from_numpy(np.array(mean_norm_list).astype(np.float32)) + side_chain_vecs = torch.from_numpy( + np.concatenate([np.expand_dims(n_rel_pos, axis=1), np.expand_dims(c_rel_pos, axis=1)], axis=1)) + + complex_graph['receptor'].x = torch.cat([node_feat, torch.tensor(lm_embeddings)], axis=1) if lm_embeddings is not None else node_feat + complex_graph['receptor'].pos = torch.from_numpy(c_alpha_coords).float() + complex_graph['receptor'].mu_r_norm = mu_r_norm + complex_graph['receptor'].side_chain_vecs = side_chain_vecs.float() + complex_graph['receptor', 'rec_contact', 'receptor'].edge_index = torch.from_numpy(np.asarray([src_list, dst_list])) + + src_c_alpha_idx = np.concatenate([np.asarray([i]*len(l)) for i, l in enumerate(rec_coords)]) + atom_feat = torch.from_numpy(np.asarray(rec_atom_featurizer(rec))) + atom_coords = torch.from_numpy(np.concatenate(rec_coords, axis=0)).float() + + if remove_hs: + not_hs = (atom_feat[:, 1] != 0) + src_c_alpha_idx = src_c_alpha_idx[not_hs] + atom_feat = atom_feat[not_hs] + atom_coords = atom_coords[not_hs] + + atoms_edge_index = radius_graph(atom_coords, atom_cutoff, max_num_neighbors=atom_max_neighbors if atom_max_neighbors else 1000) + atom_res_edge_index = torch.from_numpy(np.asarray([np.arange(len(atom_feat)), src_c_alpha_idx])).long() + + complex_graph['atom'].x = atom_feat + complex_graph['atom'].pos = atom_coords + complex_graph['atom', 'atom_contact', 'atom'].edge_index = atoms_edge_index + complex_graph['atom', 'atom_rec_contact', 'receptor'].edge_index = atom_res_edge_index + + return + +def write_mol_with_coords(mol, new_coords, path): + w = Chem.SDWriter(path) + conf = mol.GetConformer() + for i in range(mol.GetNumAtoms()): + x,y,z = new_coords.astype(np.double)[i] + conf.SetAtomPosition(i,Point3D(x,y,z)) + w.write(mol) + w.close() + +def read_molecule(molecule_file, sanitize=False, calc_charges=False, remove_hs=False): + if molecule_file.endswith('.mol2'): + mol = Chem.MolFromMol2File(molecule_file, sanitize=False, removeHs=False) + elif molecule_file.endswith('.sdf'): + print(molecule_file) + supplier = Chem.SDMolSupplier(molecule_file, sanitize=False, removeHs=False) + mol = supplier[0] + print(mol) + elif molecule_file.endswith('.pdbqt'): + with open(molecule_file) as file: + pdbqt_data = file.readlines() + pdb_block = '' + for line in pdbqt_data: + pdb_block += '{}\n'.format(line[:66]) + mol = Chem.MolFromPDBBlock(pdb_block, sanitize=False, removeHs=False) + elif molecule_file.endswith('.pdb'): + mol = Chem.MolFromPDBFile(molecule_file, sanitize=False, removeHs=False) + else: + return ValueError('Expect the format of the molecule_file to be ' + 'one of .mol2, .sdf, .pdbqt and .pdb, got {}'.format(molecule_file)) + + print(sanitize, calc_charges, remove_hs) + + try: + if sanitize or calc_charges: + Chem.SanitizeMol(mol) + + if calc_charges: + # Compute Gasteiger charges on the molecule. + try: + AllChem.ComputeGasteigerCharges(mol) + except: + warnings.warn('Unable to compute charges for the molecule.') + + if remove_hs: + mol = Chem.RemoveHs(mol, sanitize=sanitize) + except Exception as e: + print(e) + return None + + return mol + + +def read_sdf_or_mol2(sdf_fileName, mol2_fileName): + + mol = Chem.MolFromMolFile(sdf_fileName, sanitize=False) + problem = False + try: + Chem.SanitizeMol(mol) + mol = Chem.RemoveHs(mol) + except Exception as e: + problem = True + if problem: + mol = Chem.MolFromMol2File(mol2_fileName, sanitize=False) + try: + Chem.SanitizeMol(mol) + mol = Chem.RemoveHs(mol) + problem = False + except Exception as e: + problem = True + + return mol, problem diff --git a/environment.yml b/environment.yml new file mode 100644 index 0000000000000000000000000000000000000000..d864c3f84f3b1a2fc3998f03d2f7756025786a9a --- /dev/null +++ b/environment.yml @@ -0,0 +1,102 @@ +name: diffdock +channels: + - pytorch + - defaults +dependencies: + - blas=1.0 + - brotlipy=0.7.0 + - bzip2=1.0.8 + - ca-certificates=2022.07.19 + - certifi=2022.9.14 + - cffi=1.15.1 + - charset-normalizer=2.0.4 + - cryptography=37.0.1 + - ffmpeg=4.3 + - freetype=2.11.0 + - gettext=0.21.0 + - giflib=5.2.1 + - gmp=6.2.1 + - gnutls=3.6.15 + - icu=58.2 + - idna=3.3 + - intel-openmp=2021.4.0 + - jpeg=9e + - lame=3.100 + - lcms2=2.12 + - lerc=3.0 + - libcxx=14.0.6 + - libdeflate=1.8 + - libffi=3.3 + - libiconv=1.16 + - libidn2=2.3.2 + - libpng=1.6.37 + - libtasn1=4.16.0 + - libtiff=4.4.0 + - libunistring=0.9.10 + - libwebp=1.2.2 + - libwebp-base=1.2.2 + - libxml2=2.9.14 + - llvm-openmp=14.0.6 + - lz4-c=1.9.3 + - mkl=2021.4.0 + - mkl-service=2.4.0 + - mkl_fft=1.3.1 + - mkl_random=1.2.2 + - ncurses=6.3 + - nettle=3.7.3 + - numpy=1.23.1 + - numpy-base=1.23.1 + - openh264=2.1.1 + - openssl=1.1.1q + - pillow=9.2.0 + - pip=22.2.2 + - pycparser=2.21 + - pyopenssl=22.0.0 + - pysocks=1.7.1 + - python=3.9.13 + - pytorch=1.12.1 + - readline=8.1.2 + - requests=2.28.1 + - setuptools=63.4.1 + - six=1.16.0 + - sqlite=3.39.3 + - tk=8.6.12 + - torchaudio=0.12.1 + - torchvision=0.13.1 + - typing_extensions=4.3.0 + - tzdata=2022c + - urllib3=1.26.11 + - wheel=0.37.1 + - xz=5.2.6 + - zlib=1.2.12 + - zstd=1.5.2 + - pip: + - biopandas==0.4.1 + - biopython==1.79 + - e3nn==0.5.0 + - jinja2==3.1.2 + - joblib==1.2.0 + - markupsafe==2.1.1 + - mpmath==1.2.1 + - networkx==2.8.7 + - opt-einsum==3.3.0 + - opt-einsum-fx==0.1.4 + - packaging==21.3 + - pandas==1.5.0 + - pyaml==21.10.1 + - pyparsing==3.0.9 + - python-dateutil==2.8.2 + - pytz==2022.4 + - pyyaml==6.0 + - rdkit-pypi==2022.3.5 + - scikit-learn==1.1.2 + - scipy==1.9.1 + - spyrmsd==0.5.2 + - sympy==1.11.1 + - threadpoolctl==3.1.0 + - torch-cluster==1.6.0 + - torch-geometric==2.1.0.post1 + - torch-scatter==2.0.9 + - torch-sparse==0.6.15 + - torch-spline-conv==1.2.1 + - tqdm==4.64.1 diff --git a/esm/LICENSE b/esm/LICENSE new file mode 100644 index 0000000000000000000000000000000000000000..b96dcb0480a0b0be0727976e5202a1e7b23edc3f --- /dev/null +++ b/esm/LICENSE @@ -0,0 +1,21 @@ +MIT License + +Copyright (c) Facebook, Inc. and its affiliates. + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. diff --git a/esm/esm/__init__.py b/esm/esm/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..907081d4111c66358b51322add5b261bffcdf5b8 --- /dev/null +++ b/esm/esm/__init__.py @@ -0,0 +1,12 @@ +# Copyright (c) Facebook, Inc. and its affiliates. +# +# This source code is licensed under the MIT license found in the +# LICENSE file in the root directory of this source tree. + +from .version import version as __version__ # noqa + +from .data import Alphabet, BatchConverter, FastaBatchedDataset # noqa +from .model.esm1 import ProteinBertModel # noqa +from .model.esm2 import ESM2 # noqa +from .model.msa_transformer import MSATransformer #noqa +from . import pretrained # noqa diff --git a/esm/esm/axial_attention.py b/esm/esm/axial_attention.py new file mode 100644 index 0000000000000000000000000000000000000000..f95f287fccef8fb79e814f1108aef7a95d7b90f1 --- /dev/null +++ b/esm/esm/axial_attention.py @@ -0,0 +1,239 @@ +# Copyright (c) Facebook, Inc. and its affiliates. +# +# This source code is licensed under the MIT license found in the +# LICENSE file in the root directory of this source tree. + +import math +import torch +import torch.nn as nn + + +class RowSelfAttention(nn.Module): + """Compute self-attention over rows of a 2D input.""" + + def __init__( + self, + embed_dim, + num_heads, + dropout=0.0, + max_tokens_per_msa: int = 2 ** 16, + ): + super().__init__() + self.num_heads = num_heads + self.dropout = dropout + self.head_dim = embed_dim // num_heads + self.scaling = self.head_dim ** -0.5 + self.max_tokens_per_msa = max_tokens_per_msa + self.attn_shape = "hnij" + + self.k_proj = nn.Linear(embed_dim, embed_dim) + self.v_proj = nn.Linear(embed_dim, embed_dim) + self.q_proj = nn.Linear(embed_dim, embed_dim) + + self.out_proj = nn.Linear(embed_dim, embed_dim) + self.dropout_module = nn.Dropout(dropout) + + def align_scaling(self, q): + num_rows = q.size(0) + return self.scaling / math.sqrt(num_rows) + + def _batched_forward( + self, + x, + self_attn_mask=None, + self_attn_padding_mask=None, + ): + num_rows, num_cols, batch_size, embed_dim = x.size() + max_rows = max(1, self.max_tokens_per_msa // num_cols) + attns = 0 + scaling = self.align_scaling(x) + for start in range(0, num_rows, max_rows): + attn_weights = self.compute_attention_weights( + x[start : start + max_rows], + scaling, + self_attn_mask=self_attn_mask, + self_attn_padding_mask=self_attn_padding_mask[:, start : start + max_rows] + if self_attn_padding_mask is not None + else None, + ) + attns += attn_weights + attn_probs = attns.softmax(-1) + attn_probs = self.dropout_module(attn_probs) + + outputs = [] + for start in range(0, num_rows, max_rows): + output = self.compute_attention_update(x[start : start + max_rows], attn_probs) + outputs.append(output) + + output = torch.cat(outputs, 0) + return output, attn_probs + + def compute_attention_weights( + self, + x, + scaling: float, + self_attn_mask=None, + self_attn_padding_mask=None, + ): + num_rows, num_cols, batch_size, embed_dim = x.size() + q = self.q_proj(x).view(num_rows, num_cols, batch_size, self.num_heads, self.head_dim) + k = self.k_proj(x).view(num_rows, num_cols, batch_size, self.num_heads, self.head_dim) + q *= scaling + if self_attn_padding_mask is not None: + # Zero out any padded aligned positions - this is important since + # we take a sum across the alignment axis. + q *= 1 - self_attn_padding_mask.permute(1, 2, 0).unsqueeze(3).unsqueeze(4).to(q) + + attn_weights = torch.einsum(f"rinhd,rjnhd->{self.attn_shape}", q, k) + + if self_attn_mask is not None: + raise NotImplementedError + # Mask Size: [B x R x C], Weights Size: [H x B x C x C] + + if self_attn_padding_mask is not None: + attn_weights = attn_weights.masked_fill( + self_attn_padding_mask[:, 0].unsqueeze(0).unsqueeze(2), + -10000, + ) + + return attn_weights + + def compute_attention_update( + self, + x, + attn_probs, + ): + num_rows, num_cols, batch_size, embed_dim = x.size() + v = self.v_proj(x).view(num_rows, num_cols, batch_size, self.num_heads, self.head_dim) + context = torch.einsum(f"{self.attn_shape},rjnhd->rinhd", attn_probs, v) + context = context.contiguous().view(num_rows, num_cols, batch_size, embed_dim) + output = self.out_proj(context) + return output + + def forward( + self, + x, + self_attn_mask=None, + self_attn_padding_mask=None, + ): + num_rows, num_cols, batch_size, embed_dim = x.size() + if (num_rows * num_cols > self.max_tokens_per_msa) and not torch.is_grad_enabled(): + return self._batched_forward(x, self_attn_mask, self_attn_padding_mask) + else: + scaling = self.align_scaling(x) + attn_weights = self.compute_attention_weights( + x, scaling, self_attn_mask, self_attn_padding_mask + ) + attn_probs = attn_weights.softmax(-1) + attn_probs = self.dropout_module(attn_probs) + output = self.compute_attention_update(x, attn_probs) + return output, attn_probs + + +class ColumnSelfAttention(nn.Module): + """Compute self-attention over columns of a 2D input.""" + + def __init__( + self, + embed_dim, + num_heads, + dropout=0.0, + max_tokens_per_msa: int = 2 ** 16, + ): + super().__init__() + + self.num_heads = num_heads + self.dropout = dropout + self.head_dim = embed_dim // num_heads + self.scaling = self.head_dim ** -0.5 + self.max_tokens_per_msa = max_tokens_per_msa + + self.k_proj = nn.Linear(embed_dim, embed_dim) + self.v_proj = nn.Linear(embed_dim, embed_dim) + self.q_proj = nn.Linear(embed_dim, embed_dim) + + self.out_proj = nn.Linear(embed_dim, embed_dim) + self.dropout_module = nn.Dropout(dropout) + + def _batched_forward( + self, + x, + self_attn_mask=None, + self_attn_padding_mask=None, + ): + num_rows, num_cols, batch_size, embed_dim = x.size() + max_cols = max(1, self.max_tokens_per_msa // num_rows) + outputs = [] + attns = [] + for start in range(0, num_cols, max_cols): + output, attn = self( + x[:, start : start + max_cols], + self_attn_mask=self_attn_mask, + self_attn_padding_mask=self_attn_padding_mask[:, :, start : start + max_cols] + if self_attn_padding_mask is not None + else None, + ) + outputs.append(output) + attns.append(attn) + output = torch.cat(outputs, 1) + attns = torch.cat(attns, 1) + return output, attns + + def compute_attention_update( + self, + x, + self_attn_mask=None, + self_attn_padding_mask=None, + ): + num_rows, num_cols, batch_size, embed_dim = x.size() + if num_rows == 1: + # if there is only 1 position, this is equivalent and doesn't break with padding + attn_probs = torch.ones( + self.num_heads, + num_cols, + batch_size, + num_rows, + num_rows, + device=x.device, + dtype=x.dtype, + ) + output = self.out_proj(self.v_proj(x)) + else: + q = self.q_proj(x).view(num_rows, num_cols, batch_size, self.num_heads, self.head_dim) + k = self.k_proj(x).view(num_rows, num_cols, batch_size, self.num_heads, self.head_dim) + v = self.v_proj(x).view(num_rows, num_cols, batch_size, self.num_heads, self.head_dim) + q *= self.scaling + + attn_weights = torch.einsum("icnhd,jcnhd->hcnij", q, k) + + if self_attn_mask is not None: + raise NotImplementedError + if self_attn_padding_mask is not None: + attn_weights = attn_weights.masked_fill( + self_attn_padding_mask.permute(2, 0, 1).unsqueeze(0).unsqueeze(3), + -10000, + ) + + attn_probs = attn_weights.softmax(-1) + attn_probs = self.dropout_module(attn_probs) + context = torch.einsum("hcnij,jcnhd->icnhd", attn_probs, v) + context = context.contiguous().view(num_rows, num_cols, batch_size, embed_dim) + output = self.out_proj(context) + return output, attn_probs + + def forward( + self, + x, + self_attn_mask=None, + self_attn_padding_mask=None, + ): + num_rows, num_cols, batch_size, embed_dim = x.size() + # if False and num_rows * num_cols > 2 ** 14 and not torch.is_grad_enabled(): + if (num_rows * num_cols) > self.max_tokens_per_msa and not torch.is_grad_enabled(): + return self._batched_forward( + x, + self_attn_mask, + self_attn_padding_mask, + ) + else: + return self.compute_attention_update(x, self_attn_mask, self_attn_padding_mask) diff --git a/esm/esm/constants.py b/esm/esm/constants.py new file mode 100644 index 0000000000000000000000000000000000000000..fc9abb126ac74c03f696b524c9edd4e6d443cfb3 --- /dev/null +++ b/esm/esm/constants.py @@ -0,0 +1,10 @@ +# Copyright (c) Facebook, Inc. and its affiliates. +# +# This source code is licensed under the MIT license found in the +# LICENSE file in the root directory of this source tree. + +# fmt: off +proteinseq_toks = { + 'toks': ['L', 'A', 'G', 'V', 'S', 'E', 'R', 'T', 'I', 'D', 'P', 'K', 'Q', 'N', 'F', 'Y', 'M', 'H', 'W', 'C', 'X', 'B', 'U', 'Z', 'O', '.', '-'] +} +# fmt: on diff --git a/esm/esm/data.py b/esm/esm/data.py new file mode 100644 index 0000000000000000000000000000000000000000..0bf1c63e9f56369d371c5c453d4c3b1bf13ed16f --- /dev/null +++ b/esm/esm/data.py @@ -0,0 +1,493 @@ +# Copyright (c) Facebook, Inc. and its affiliates. +# +# This source code is licensed under the MIT license found in the +# LICENSE file in the root directory of this source tree. + +import itertools +import os +from typing import Sequence, Tuple, List, Union +import pickle +import re +import shutil +import torch +from pathlib import Path +from esm.constants import proteinseq_toks + +RawMSA = Sequence[Tuple[str, str]] + + +class FastaBatchedDataset(object): + def __init__(self, sequence_labels, sequence_strs): + self.sequence_labels = list(sequence_labels) + self.sequence_strs = list(sequence_strs) + + @classmethod + def from_file(cls, fasta_file): + sequence_labels, sequence_strs = [], [] + cur_seq_label = None + buf = [] + + def _flush_current_seq(): + nonlocal cur_seq_label, buf + if cur_seq_label is None: + return + sequence_labels.append(cur_seq_label) + sequence_strs.append("".join(buf)) + cur_seq_label = None + buf = [] + + with open(fasta_file, "r") as infile: + for line_idx, line in enumerate(infile): + if line.startswith(">"): # label line + _flush_current_seq() + line = line[1:].strip() + if len(line) > 0: + cur_seq_label = line + else: + cur_seq_label = f"seqnum{line_idx:09d}" + else: # sequence line + buf.append(line.strip()) + + _flush_current_seq() + + assert len(set(sequence_labels)) == len( + sequence_labels + ), "Found duplicate sequence labels" + + return cls(sequence_labels, sequence_strs) + + def __len__(self): + return len(self.sequence_labels) + + def __getitem__(self, idx): + return self.sequence_labels[idx], self.sequence_strs[idx] + + def get_batch_indices(self, toks_per_batch, extra_toks_per_seq=0): + sizes = [(len(s), i) for i, s in enumerate(self.sequence_strs)] + sizes.sort() + batches = [] + buf = [] + max_len = 0 + + def _flush_current_buf(): + nonlocal max_len, buf + if len(buf) == 0: + return + batches.append(buf) + buf = [] + max_len = 0 + + for sz, i in sizes: + sz += extra_toks_per_seq + if max(sz, max_len) * (len(buf) + 1) > toks_per_batch: + _flush_current_buf() + max_len = max(max_len, sz) + buf.append(i) + + _flush_current_buf() + return batches + + +class Alphabet(object): + def __init__( + self, + standard_toks: Sequence[str], + prepend_toks: Sequence[str] = ("", "", "", ""), + append_toks: Sequence[str] = ("", "", ""), + prepend_bos: bool = True, + append_eos: bool = False, + use_msa: bool = False, + ): + self.standard_toks = list(standard_toks) + self.prepend_toks = list(prepend_toks) + self.append_toks = list(append_toks) + self.prepend_bos = prepend_bos + self.append_eos = append_eos + self.use_msa = use_msa + + self.all_toks = list(self.prepend_toks) + self.all_toks.extend(self.standard_toks) + for i in range((8 - (len(self.all_toks) % 8)) % 8): + self.all_toks.append(f"") + self.all_toks.extend(self.append_toks) + + self.tok_to_idx = {tok: i for i, tok in enumerate(self.all_toks)} + + self.unk_idx = self.tok_to_idx[""] + self.padding_idx = self.get_idx("") + self.cls_idx = self.get_idx("") + self.mask_idx = self.get_idx("") + self.eos_idx = self.get_idx("") + self.all_special_tokens = ['', '', '', '', ''] + self.unique_no_split_tokens = self.all_toks + + def __len__(self): + return len(self.all_toks) + + def get_idx(self, tok): + return self.tok_to_idx.get(tok, self.unk_idx) + + def get_tok(self, ind): + return self.all_toks[ind] + + def to_dict(self): + return self.tok_to_idx.copy() + + def get_batch_converter(self, truncation_seq_length: int = None): + if self.use_msa: + return MSABatchConverter(self, truncation_seq_length) + else: + return BatchConverter(self, truncation_seq_length) + + @classmethod + def from_architecture(cls, name: str) -> "Alphabet": + if name in ("ESM-1", "protein_bert_base"): + standard_toks = proteinseq_toks["toks"] + prepend_toks: Tuple[str, ...] = ("", "", "", "") + append_toks: Tuple[str, ...] = ("", "", "") + prepend_bos = True + append_eos = False + use_msa = False + elif name in ("ESM-1b", "roberta_large"): + standard_toks = proteinseq_toks["toks"] + prepend_toks = ("", "", "", "") + append_toks = ("",) + prepend_bos = True + append_eos = True + use_msa = False + elif name in ("MSA Transformer", "msa_transformer"): + standard_toks = proteinseq_toks["toks"] + prepend_toks = ("", "", "", "") + append_toks = ("",) + prepend_bos = True + append_eos = False + use_msa = True + elif "invariant_gvp" in name.lower(): + standard_toks = proteinseq_toks["toks"] + prepend_toks = ("", "", "", "") + append_toks = ("", "", "") + prepend_bos = True + append_eos = False + use_msa = False + else: + raise ValueError("Unknown architecture selected") + return cls(standard_toks, prepend_toks, append_toks, prepend_bos, append_eos, use_msa) + + def _tokenize(self, text) -> str: + return text.split() + + def tokenize(self, text, **kwargs) -> List[str]: + """ + Inspired by https://github.com/huggingface/transformers/blob/master/src/transformers/tokenization_utils.py + Converts a string in a sequence of tokens, using the tokenizer. + + Args: + text (:obj:`str`): + The sequence to be encoded. + + Returns: + :obj:`List[str]`: The list of tokens. + """ + + def split_on_token(tok, text): + result = [] + split_text = text.split(tok) + for i, sub_text in enumerate(split_text): + # AddedToken can control whitespace stripping around them. + # We use them for GPT2 and Roberta to have different behavior depending on the special token + # Cf. https://github.com/huggingface/transformers/pull/2778 + # and https://github.com/huggingface/transformers/issues/3788 + # We strip left and right by default + if i < len(split_text) - 1: + sub_text = sub_text.rstrip() + if i > 0: + sub_text = sub_text.lstrip() + + if i == 0 and not sub_text: + result.append(tok) + elif i == len(split_text) - 1: + if sub_text: + result.append(sub_text) + else: + pass + else: + if sub_text: + result.append(sub_text) + result.append(tok) + return result + + def split_on_tokens(tok_list, text): + if not text.strip(): + return [] + + tokenized_text = [] + text_list = [text] + for tok in tok_list: + tokenized_text = [] + for sub_text in text_list: + if sub_text not in self.unique_no_split_tokens: + tokenized_text.extend(split_on_token(tok, sub_text)) + else: + tokenized_text.append(sub_text) + text_list = tokenized_text + + return list( + itertools.chain.from_iterable( + ( + self._tokenize(token) + if token not in self.unique_no_split_tokens + else [token] + for token in tokenized_text + ) + ) + ) + + no_split_token = self.unique_no_split_tokens + tokenized_text = split_on_tokens(no_split_token, text) + return tokenized_text + + def encode(self, text): + return [self.tok_to_idx[tok] for tok in self.tokenize(text)] + + +class BatchConverter(object): + """Callable to convert an unprocessed (labels + strings) batch to a + processed (labels + tensor) batch. + """ + + def __init__(self, alphabet, truncation_seq_length: int = None): + self.alphabet = alphabet + self.truncation_seq_length = truncation_seq_length + + def __call__(self, raw_batch: Sequence[Tuple[str, str]]): + # RoBERTa uses an eos token, while ESM-1 does not. + batch_size = len(raw_batch) + batch_labels, seq_str_list = zip(*raw_batch) + seq_encoded_list = [self.alphabet.encode(seq_str) for seq_str in seq_str_list] + if self.truncation_seq_length: + seq_encoded_list = [seq_str[:self.truncation_seq_length] for seq_str in seq_encoded_list] + max_len = max(len(seq_encoded) for seq_encoded in seq_encoded_list) + tokens = torch.empty( + ( + batch_size, + max_len + int(self.alphabet.prepend_bos) + int(self.alphabet.append_eos), + ), + dtype=torch.int64, + ) + tokens.fill_(self.alphabet.padding_idx) + labels = [] + strs = [] + + for i, (label, seq_str, seq_encoded) in enumerate( + zip(batch_labels, seq_str_list, seq_encoded_list) + ): + labels.append(label) + strs.append(seq_str) + if self.alphabet.prepend_bos: + tokens[i, 0] = self.alphabet.cls_idx + seq = torch.tensor(seq_encoded, dtype=torch.int64) + tokens[ + i, + int(self.alphabet.prepend_bos) : len(seq_encoded) + + int(self.alphabet.prepend_bos), + ] = seq + if self.alphabet.append_eos: + tokens[i, len(seq_encoded) + int(self.alphabet.prepend_bos)] = self.alphabet.eos_idx + + return labels, strs, tokens + + +class MSABatchConverter(BatchConverter): + def __call__(self, inputs: Union[Sequence[RawMSA], RawMSA]): + if isinstance(inputs[0][0], str): + # Input is a single MSA + raw_batch: Sequence[RawMSA] = [inputs] # type: ignore + else: + raw_batch = inputs # type: ignore + + batch_size = len(raw_batch) + max_alignments = max(len(msa) for msa in raw_batch) + max_seqlen = max(len(msa[0][1]) for msa in raw_batch) + + tokens = torch.empty( + ( + batch_size, + max_alignments, + max_seqlen + int(self.alphabet.prepend_bos) + int(self.alphabet.append_eos), + ), + dtype=torch.int64, + ) + tokens.fill_(self.alphabet.padding_idx) + labels = [] + strs = [] + + for i, msa in enumerate(raw_batch): + msa_seqlens = set(len(seq) for _, seq in msa) + if not len(msa_seqlens) == 1: + raise RuntimeError( + "Received unaligned sequences for input to MSA, all sequence " + "lengths must be equal." + ) + msa_labels, msa_strs, msa_tokens = super().__call__(msa) + labels.append(msa_labels) + strs.append(msa_strs) + tokens[i, : msa_tokens.size(0), : msa_tokens.size(1)] = msa_tokens + + return labels, strs, tokens + + +def read_fasta( + path, + keep_gaps=True, + keep_insertions=True, + to_upper=False, +): + with open(path, "r") as f: + for result in read_alignment_lines( + f, keep_gaps=keep_gaps, keep_insertions=keep_insertions, to_upper=to_upper + ): + yield result + + +def read_alignment_lines( + lines, + keep_gaps=True, + keep_insertions=True, + to_upper=False, +): + seq = desc = None + + def parse(s): + if not keep_gaps: + s = re.sub("-", "", s) + if not keep_insertions: + s = re.sub("[a-z]", "", s) + return s.upper() if to_upper else s + + for line in lines: + # Line may be empty if seq % file_line_width == 0 + if len(line) > 0 and line[0] == ">": + if seq is not None: + yield desc, parse(seq) + desc = line.strip() + seq = "" + else: + assert isinstance(seq, str) + seq += line.strip() + assert isinstance(seq, str) and isinstance(desc, str) + yield desc, parse(seq) + + +class ESMStructuralSplitDataset(torch.utils.data.Dataset): + """ + Structural Split Dataset as described in section A.10 of the supplement of our paper. + https://doi.org/10.1101/622803 + + We use the full version of SCOPe 2.07, clustered at 90% sequence identity, + generated on January 23, 2020. + + For each SCOPe domain: + - We extract the sequence from the corresponding PDB file + - We extract the 3D coordinates of the Carbon beta atoms, aligning them + to the sequence. We put NaN where Cb atoms are missing. + - From the 3D coordinates, we calculate a pairwise distance map, based + on L2 distance + - We use DSSP to generate secondary structure labels for the corresponding + PDB file. This is also aligned to the sequence. We put - where SSP + labels are missing. + + For each SCOPe classification level of family/superfamily/fold (in order of difficulty), + we have split the data into 5 partitions for cross validation. These are provided + in a downloaded splits folder, in the format: + splits/{split_level}/{cv_partition}/{train|valid}.txt + where train is the partition and valid is the concatentation of the remaining 4. + + For each SCOPe domain, we provide a pkl dump that contains: + - seq : The domain sequence, stored as an L-length string + - ssp : The secondary structure labels, stored as an L-length string + - dist : The distance map, stored as an LxL numpy array + - coords : The 3D coordinates, stored as an Lx3 numpy array + + """ + + base_folder = "structural-data" + file_list = [ + # url tar filename filename MD5 Hash + ( + "https://dl.fbaipublicfiles.com/fair-esm/structural-data/splits.tar.gz", + "splits.tar.gz", + "splits", + "456fe1c7f22c9d3d8dfe9735da52411d", + ), + ( + "https://dl.fbaipublicfiles.com/fair-esm/structural-data/pkl.tar.gz", + "pkl.tar.gz", + "pkl", + "644ea91e56066c750cd50101d390f5db", + ), + ] + + def __init__( + self, + split_level, + cv_partition, + split, + root_path=os.path.expanduser("~/.cache/torch/data/esm"), + download=False, + ): + super().__init__() + assert split in [ + "train", + "valid", + ], "train_valid must be 'train' or 'valid'" + self.root_path = root_path + self.base_path = os.path.join(self.root_path, self.base_folder) + + # check if root path has what you need or else download it + if download: + self.download() + + self.split_file = os.path.join( + self.base_path, "splits", split_level, cv_partition, f"{split}.txt" + ) + self.pkl_dir = os.path.join(self.base_path, "pkl") + self.names = [] + with open(self.split_file) as f: + self.names = f.read().splitlines() + + def __len__(self): + return len(self.names) + + def _check_exists(self) -> bool: + for (_, _, filename, _) in self.file_list: + fpath = os.path.join(self.base_path, filename) + if not os.path.exists(fpath) or not os.path.isdir(fpath): + return False + return True + + def download(self): + + if self._check_exists(): + print("Files already downloaded and verified") + return + + from torchvision.datasets.utils import download_url + + for url, tar_filename, filename, md5_hash in self.file_list: + download_path = os.path.join(self.base_path, tar_filename) + download_url(url=url, root=self.base_path, filename=tar_filename, md5=md5_hash) + shutil.unpack_archive(download_path, self.base_path) + + def __getitem__(self, idx): + """ + Returns a dict with the following entires + - seq : Str (domain sequence) + - ssp : Str (SSP labels) + - dist : np.array (distance map) + - coords : np.array (3D coordinates) + """ + name = self.names[idx] + pkl_fname = os.path.join(self.pkl_dir, name[1:3], f"{name}.pkl") + with open(pkl_fname, "rb") as f: + obj = pickle.load(f) + return obj diff --git a/esm/esm/inverse_folding/__init__.py b/esm/esm/inverse_folding/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..2906fc5a84b8c3cf64af778f8c78938d57d2f7da --- /dev/null +++ b/esm/esm/inverse_folding/__init__.py @@ -0,0 +1,8 @@ +# Copyright (c) Facebook, Inc. and its affiliates. +# +# This source code is licensed under the MIT license found in the +# LICENSE file in the root directory of this source tree. + +from . import gvp_transformer +from . import util +from . import multichain_util diff --git a/esm/esm/inverse_folding/features.py b/esm/esm/inverse_folding/features.py new file mode 100644 index 0000000000000000000000000000000000000000..0555555a7fc2b91499c31502c2da7a5edb032f10 --- /dev/null +++ b/esm/esm/inverse_folding/features.py @@ -0,0 +1,352 @@ +# Copyright (c) Facebook, Inc. and its affiliates. +# +# This source code is licensed under the MIT license found in the +# LICENSE file in the root directory of this source tree. +# +# Portions of this file were adapted from the open source code for the following +# two papers: +# +# Ingraham, J., Garg, V., Barzilay, R., & Jaakkola, T. (2019). Generative +# models for graph-based protein design. Advances in Neural Information +# Processing Systems, 32. +# +# Jing, B., Eismann, S., Suriana, P., Townshend, R. J. L., & Dror, R. (2020). +# Learning from Protein Structure with Geometric Vector Perceptrons. In +# International Conference on Learning Representations. +# +# MIT License +# +# Copyright (c) 2020 Bowen Jing, Stephan Eismann, Patricia Suriana, Raphael Townshend, Ron Dror +# +# Permission is hereby granted, free of charge, to any person obtaining a copy +# of this software and associated documentation files (the "Software"), to deal +# in the Software without restriction, including without limitation the rights +# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +# copies of the Software, and to permit persons to whom the Software is +# furnished to do so, subject to the following conditions: +# +# The above copyright notice and this permission notice shall be included in all +# copies or substantial portions of the Software. +# +# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +# SOFTWARE. +# +# ================================================================ +# The below license applies to the portions of the code (parts of +# src/datasets.py and src/models.py) adapted from Ingraham, et al. +# ================================================================ +# +# MIT License +# +# Copyright (c) 2019 John Ingraham, Vikas Garg, Regina Barzilay, Tommi Jaakkola +# +# Permission is hereby granted, free of charge, to any person obtaining a copy +# of this software and associated documentation files (the "Software"), to deal +# in the Software without restriction, including without limitation the rights +# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +# copies of the Software, and to permit persons to whom the Software is +# furnished to do so, subject to the following conditions: +# +# The above copyright notice and this permission notice shall be included in all +# copies or substantial portions of the Software. +# +# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +# SOFTWARE. + +import math +import numpy as np +import torch +import torch.nn as nn +import torch.nn.functional as F + +from .gvp_utils import flatten_graph +from .gvp_modules import GVP, LayerNorm +from .util import normalize, norm, nan_to_num, rbf + + +class GVPInputFeaturizer(nn.Module): + + @staticmethod + def get_node_features(coords, coord_mask, with_coord_mask=True): + # scalar features + node_scalar_features = GVPInputFeaturizer._dihedrals(coords) + if with_coord_mask: + node_scalar_features = torch.cat([ + node_scalar_features, + coord_mask.float().unsqueeze(-1) + ], dim=-1) + # vector features + X_ca = coords[:, :, 1] + orientations = GVPInputFeaturizer._orientations(X_ca) + sidechains = GVPInputFeaturizer._sidechains(coords) + node_vector_features = torch.cat([orientations, sidechains.unsqueeze(-2)], dim=-2) + return node_scalar_features, node_vector_features + + @staticmethod + def _orientations(X): + forward = normalize(X[:, 1:] - X[:, :-1]) + backward = normalize(X[:, :-1] - X[:, 1:]) + forward = F.pad(forward, [0, 0, 0, 1]) + backward = F.pad(backward, [0, 0, 1, 0]) + return torch.cat([forward.unsqueeze(-2), backward.unsqueeze(-2)], -2) + + @staticmethod + def _sidechains(X): + n, origin, c = X[:, :, 0], X[:, :, 1], X[:, :, 2] + c, n = normalize(c - origin), normalize(n - origin) + bisector = normalize(c + n) + perp = normalize(torch.cross(c, n, dim=-1)) + vec = -bisector * math.sqrt(1 / 3) - perp * math.sqrt(2 / 3) + return vec + + @staticmethod + def _dihedrals(X, eps=1e-7): + X = torch.flatten(X[:, :, :3], 1, 2) + bsz = X.shape[0] + dX = X[:, 1:] - X[:, :-1] + U = normalize(dX, dim=-1) + u_2 = U[:, :-2] + u_1 = U[:, 1:-1] + u_0 = U[:, 2:] + + # Backbone normals + n_2 = normalize(torch.cross(u_2, u_1, dim=-1), dim=-1) + n_1 = normalize(torch.cross(u_1, u_0, dim=-1), dim=-1) + + # Angle between normals + cosD = torch.sum(n_2 * n_1, -1) + cosD = torch.clamp(cosD, -1 + eps, 1 - eps) + D = torch.sign(torch.sum(u_2 * n_1, -1)) * torch.acos(cosD) + + # This scheme will remove phi[0], psi[-1], omega[-1] + D = F.pad(D, [1, 2]) + D = torch.reshape(D, [bsz, -1, 3]) + # Lift angle representations to the circle + D_features = torch.cat([torch.cos(D), torch.sin(D)], -1) + return D_features + + @staticmethod + def _positional_embeddings(edge_index, + num_embeddings=None, + num_positional_embeddings=16, + period_range=[2, 1000]): + # From https://github.com/jingraham/neurips19-graph-protein-design + num_embeddings = num_embeddings or num_positional_embeddings + d = edge_index[0] - edge_index[1] + + frequency = torch.exp( + torch.arange(0, num_embeddings, 2, dtype=torch.float32, + device=edge_index.device) + * -(np.log(10000.0) / num_embeddings) + ) + angles = d.unsqueeze(-1) * frequency + E = torch.cat((torch.cos(angles), torch.sin(angles)), -1) + return E + + @staticmethod + def _dist(X, coord_mask, padding_mask, top_k_neighbors, eps=1e-8): + """ Pairwise euclidean distances """ + bsz, maxlen = X.size(0), X.size(1) + coord_mask_2D = torch.unsqueeze(coord_mask,1) * torch.unsqueeze(coord_mask,2) + residue_mask = ~padding_mask + residue_mask_2D = torch.unsqueeze(residue_mask,1) * torch.unsqueeze(residue_mask,2) + dX = torch.unsqueeze(X,1) - torch.unsqueeze(X,2) + D = coord_mask_2D * norm(dX, dim=-1) + + # sorting preference: first those with coords, then among the residues that + # exist but are masked use distance in sequence as tie breaker, and then the + # residues that came from padding are last + seqpos = torch.arange(maxlen, device=X.device) + Dseq = torch.abs(seqpos.unsqueeze(1) - seqpos.unsqueeze(0)).repeat(bsz, 1, 1) + D_adjust = nan_to_num(D) + (~coord_mask_2D) * (1e8 + Dseq*1e6) + ( + ~residue_mask_2D) * (1e10) + + if top_k_neighbors == -1: + D_neighbors = D_adjust + E_idx = seqpos.repeat( + *D_neighbors.shape[:-1], 1) + else: + # Identify k nearest neighbors (including self) + k = min(top_k_neighbors, X.size(1)) + D_neighbors, E_idx = torch.topk(D_adjust, k, dim=-1, largest=False) + + coord_mask_neighbors = (D_neighbors < 5e7) + residue_mask_neighbors = (D_neighbors < 5e9) + return D_neighbors, E_idx, coord_mask_neighbors, residue_mask_neighbors + + +class Normalize(nn.Module): + def __init__(self, features, epsilon=1e-6): + super(Normalize, self).__init__() + self.gain = nn.Parameter(torch.ones(features)) + self.bias = nn.Parameter(torch.zeros(features)) + self.epsilon = epsilon + + def forward(self, x, dim=-1): + mu = x.mean(dim, keepdim=True) + sigma = torch.sqrt(x.var(dim, keepdim=True) + self.epsilon) + gain = self.gain + bias = self.bias + # Reshape + if dim != -1: + shape = [1] * len(mu.size()) + shape[dim] = self.gain.size()[0] + gain = gain.view(shape) + bias = bias.view(shape) + return gain * (x - mu) / (sigma + self.epsilon) + bias + + +class DihedralFeatures(nn.Module): + def __init__(self, node_embed_dim): + """ Embed dihedral angle features. """ + super(DihedralFeatures, self).__init__() + # 3 dihedral angles; sin and cos of each angle + node_in = 6 + # Normalization and embedding + self.node_embedding = nn.Linear(node_in, node_embed_dim, bias=True) + self.norm_nodes = Normalize(node_embed_dim) + + def forward(self, X): + """ Featurize coordinates as an attributed graph """ + V = self._dihedrals(X) + V = self.node_embedding(V) + V = self.norm_nodes(V) + return V + + @staticmethod + def _dihedrals(X, eps=1e-7, return_angles=False): + # First 3 coordinates are N, CA, C + X = X[:,:,:3,:].reshape(X.shape[0], 3*X.shape[1], 3) + + # Shifted slices of unit vectors + dX = X[:,1:,:] - X[:,:-1,:] + U = F.normalize(dX, dim=-1) + u_2 = U[:,:-2,:] + u_1 = U[:,1:-1,:] + u_0 = U[:,2:,:] + # Backbone normals + n_2 = F.normalize(torch.cross(u_2, u_1, dim=-1), dim=-1) + n_1 = F.normalize(torch.cross(u_1, u_0, dim=-1), dim=-1) + + # Angle between normals + cosD = (n_2 * n_1).sum(-1) + cosD = torch.clamp(cosD, -1+eps, 1-eps) + D = torch.sign((u_2 * n_1).sum(-1)) * torch.acos(cosD) + + # This scheme will remove phi[0], psi[-1], omega[-1] + D = F.pad(D, (1,2), 'constant', 0) + D = D.view((D.size(0), int(D.size(1)/3), 3)) + phi, psi, omega = torch.unbind(D,-1) + + if return_angles: + return phi, psi, omega + + # Lift angle representations to the circle + D_features = torch.cat((torch.cos(D), torch.sin(D)), 2) + return D_features + + +class GVPGraphEmbedding(GVPInputFeaturizer): + + def __init__(self, args): + super().__init__() + self.top_k_neighbors = args.top_k_neighbors + self.num_positional_embeddings = 16 + self.remove_edges_without_coords = True + node_input_dim = (7, 3) + edge_input_dim = (34, 1) + node_hidden_dim = (args.node_hidden_dim_scalar, + args.node_hidden_dim_vector) + edge_hidden_dim = (args.edge_hidden_dim_scalar, + args.edge_hidden_dim_vector) + self.embed_node = nn.Sequential( + GVP(node_input_dim, node_hidden_dim, activations=(None, None)), + LayerNorm(node_hidden_dim, eps=1e-4) + ) + self.embed_edge = nn.Sequential( + GVP(edge_input_dim, edge_hidden_dim, activations=(None, None)), + LayerNorm(edge_hidden_dim, eps=1e-4) + ) + self.embed_confidence = nn.Linear(16, args.node_hidden_dim_scalar) + + def forward(self, coords, coord_mask, padding_mask, confidence): + with torch.no_grad(): + node_features = self.get_node_features(coords, coord_mask) + edge_features, edge_index = self.get_edge_features( + coords, coord_mask, padding_mask) + node_embeddings_scalar, node_embeddings_vector = self.embed_node(node_features) + edge_embeddings = self.embed_edge(edge_features) + + rbf_rep = rbf(confidence, 0., 1.) + node_embeddings = ( + node_embeddings_scalar + self.embed_confidence(rbf_rep), + node_embeddings_vector + ) + + node_embeddings, edge_embeddings, edge_index = flatten_graph( + node_embeddings, edge_embeddings, edge_index) + return node_embeddings, edge_embeddings, edge_index + + def get_edge_features(self, coords, coord_mask, padding_mask): + X_ca = coords[:, :, 1] + # Get distances to the top k neighbors + E_dist, E_idx, E_coord_mask, E_residue_mask = GVPInputFeaturizer._dist( + X_ca, coord_mask, padding_mask, self.top_k_neighbors) + # Flatten the graph to be batch size 1 for torch_geometric package + dest = E_idx + B, L, k = E_idx.shape[:3] + src = torch.arange(L, device=E_idx.device).view([1, L, 1]).expand(B, L, k) + # After flattening, [2, B, E] + edge_index = torch.stack([src, dest], dim=0).flatten(2, 3) + # After flattening, [B, E] + E_dist = E_dist.flatten(1, 2) + E_coord_mask = E_coord_mask.flatten(1, 2).unsqueeze(-1) + E_residue_mask = E_residue_mask.flatten(1, 2) + # Calculate relative positional embeddings and distance RBF + pos_embeddings = GVPInputFeaturizer._positional_embeddings( + edge_index, + num_positional_embeddings=self.num_positional_embeddings, + ) + D_rbf = rbf(E_dist, 0., 20.) + # Calculate relative orientation + X_src = X_ca.unsqueeze(2).expand(-1, -1, k, -1).flatten(1, 2) + X_dest = torch.gather( + X_ca, + 1, + edge_index[1, :, :].unsqueeze(-1).expand([B, L*k, 3]) + ) + coord_mask_src = coord_mask.unsqueeze(2).expand(-1, -1, k).flatten(1, 2) + coord_mask_dest = torch.gather( + coord_mask, + 1, + edge_index[1, :, :].expand([B, L*k]) + ) + E_vectors = X_src - X_dest + # For the ones without coordinates, substitute in the average vector + E_vector_mean = torch.sum(E_vectors * E_coord_mask, dim=1, + keepdims=True) / torch.sum(E_coord_mask, dim=1, keepdims=True) + E_vectors = E_vectors * E_coord_mask + E_vector_mean * ~(E_coord_mask) + # Normalize and remove nans + edge_s = torch.cat([D_rbf, pos_embeddings], dim=-1) + edge_v = normalize(E_vectors).unsqueeze(-2) + edge_s, edge_v = map(nan_to_num, (edge_s, edge_v)) + # Also add indications of whether the coordinates are present + edge_s = torch.cat([ + edge_s, + (~coord_mask_src).float().unsqueeze(-1), + (~coord_mask_dest).float().unsqueeze(-1), + ], dim=-1) + edge_index[:, ~E_residue_mask] = -1 + if self.remove_edges_without_coords: + edge_index[:, ~E_coord_mask.squeeze(-1)] = -1 + return (edge_s, edge_v), edge_index.transpose(0, 1) diff --git a/esm/esm/inverse_folding/gvp_encoder.py b/esm/esm/inverse_folding/gvp_encoder.py new file mode 100644 index 0000000000000000000000000000000000000000..4d28ff07c7b163976341b2ea8bb5d095b32db983 --- /dev/null +++ b/esm/esm/inverse_folding/gvp_encoder.py @@ -0,0 +1,56 @@ +# Copyright (c) Facebook, Inc. and its affiliates. +# +# This source code is licensed under the MIT license found in the +# LICENSE file in the root directory of this source tree. + +from argparse import Namespace + +import torch +import torch.nn as nn +import torch.nn.functional as F + +from .features import GVPGraphEmbedding +from .gvp_modules import GVPConvLayer, LayerNorm +from .gvp_utils import unflatten_graph + + + +class GVPEncoder(nn.Module): + + def __init__(self, args): + super().__init__() + self.args = args + self.embed_graph = GVPGraphEmbedding(args) + + node_hidden_dim = (args.node_hidden_dim_scalar, + args.node_hidden_dim_vector) + edge_hidden_dim = (args.edge_hidden_dim_scalar, + args.edge_hidden_dim_vector) + + conv_activations = (F.relu, torch.sigmoid) + self.encoder_layers = nn.ModuleList( + GVPConvLayer( + node_hidden_dim, + edge_hidden_dim, + drop_rate=args.dropout, + vector_gate=True, + attention_heads=0, + n_message=3, + conv_activations=conv_activations, + n_edge_gvps=0, + eps=1e-4, + layernorm=True, + ) + for i in range(args.num_encoder_layers) + ) + + def forward(self, coords, coord_mask, padding_mask, confidence): + node_embeddings, edge_embeddings, edge_index = self.embed_graph( + coords, coord_mask, padding_mask, confidence) + + for i, layer in enumerate(self.encoder_layers): + node_embeddings, edge_embeddings = layer(node_embeddings, + edge_index, edge_embeddings) + + node_embeddings = unflatten_graph(node_embeddings, coords.shape[0]) + return node_embeddings diff --git a/esm/esm/inverse_folding/gvp_modules.py b/esm/esm/inverse_folding/gvp_modules.py new file mode 100644 index 0000000000000000000000000000000000000000..484d9d5d0d8a52153de1f557c698e400b6fb1dc4 --- /dev/null +++ b/esm/esm/inverse_folding/gvp_modules.py @@ -0,0 +1,473 @@ +# Contents of this file are from the open source code for +# +# Jing, B., Eismann, S., Suriana, P., Townshend, R. J. L., & Dror, R. (2020). +# Learning from Protein Structure with Geometric Vector Perceptrons. In +# International Conference on Learning Representations. +# +# MIT License +# +# Copyright (c) 2020 Bowen Jing, Stephan Eismann, Patricia Suriana, Raphael Townshend, Ron Dror +# +# Permission is hereby granted, free of charge, to any person obtaining a copy +# of this software and associated documentation files (the "Software"), to deal +# in the Software without restriction, including without limitation the rights +# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +# copies of the Software, and to permit persons to whom the Software is +# furnished to do so, subject to the following conditions: +# +# The above copyright notice and this permission notice shall be included in all +# copies or substantial portions of the Software. +# +# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +# SOFTWARE. + +import typing as T +import torch +from torch import nn +import torch.nn.functional as F +from torch_geometric.nn import MessagePassing +from torch_scatter import scatter_add, scatter + +def tuple_size(tp): + return tuple([0 if a is None else a.size() for a in tp]) + +def tuple_sum(tp1, tp2): + s1, v1 = tp1 + s2, v2 = tp2 + if v2 is None and v2 is None: + return (s1 + s2, None) + return (s1 + s2, v1 + v2) + +def tuple_cat(*args, dim=-1): + ''' + Concatenates any number of tuples (s, V) elementwise. + + :param dim: dimension along which to concatenate when viewed + as the `dim` index for the scalar-channel tensors. + This means that `dim=-1` will be applied as + `dim=-2` for the vector-channel tensors. + ''' + dim %= len(args[0][0].shape) + s_args, v_args = list(zip(*args)) + return torch.cat(s_args, dim=dim), torch.cat(v_args, dim=dim) + +def tuple_index(x, idx): + ''' + Indexes into a tuple (s, V) along the first dimension. + + :param idx: any object which can be used to index into a `torch.Tensor` + ''' + return x[0][idx], x[1][idx] + +def randn(n, dims, device="cpu"): + ''' + Returns random tuples (s, V) drawn elementwise from a normal distribution. + + :param n: number of data points + :param dims: tuple of dimensions (n_scalar, n_vector) + + :return: (s, V) with s.shape = (n, n_scalar) and + V.shape = (n, n_vector, 3) + ''' + return torch.randn(n, dims[0], device=device), \ + torch.randn(n, dims[1], 3, device=device) + +def _norm_no_nan(x, axis=-1, keepdims=False, eps=1e-8, sqrt=True): + ''' + L2 norm of tensor clamped above a minimum value `eps`. + + :param sqrt: if `False`, returns the square of the L2 norm + ''' + # clamp is slow + # out = torch.clamp(torch.sum(torch.square(x), axis, keepdims), min=eps) + out = torch.sum(torch.square(x), axis, keepdims) + eps + return torch.sqrt(out) if sqrt else out + +def _split(x, nv): + ''' + Splits a merged representation of (s, V) back into a tuple. + Should be used only with `_merge(s, V)` and only if the tuple + representation cannot be used. + + :param x: the `torch.Tensor` returned from `_merge` + :param nv: the number of vector channels in the input to `_merge` + ''' + v = torch.reshape(x[..., -3*nv:], x.shape[:-1] + (nv, 3)) + s = x[..., :-3*nv] + return s, v + +def _merge(s, v): + ''' + Merges a tuple (s, V) into a single `torch.Tensor`, where the + vector channels are flattened and appended to the scalar channels. + Should be used only if the tuple representation cannot be used. + Use `_split(x, nv)` to reverse. + ''' + v = torch.reshape(v, v.shape[:-2] + (3*v.shape[-2],)) + return torch.cat([s, v], -1) + +class GVP(nn.Module): + ''' + Geometric Vector Perceptron. See manuscript and README.md + for more details. + + :param in_dims: tuple (n_scalar, n_vector) + :param out_dims: tuple (n_scalar, n_vector) + :param h_dim: intermediate number of vector channels, optional + :param activations: tuple of functions (scalar_act, vector_act) + :param tuple_io: whether to keep accepting tuple inputs and outputs when vi + or vo = 0 + ''' + def __init__(self, in_dims, out_dims, h_dim=None, vector_gate=False, + activations=(F.relu, torch.sigmoid), tuple_io=True, + eps=1e-8): + super(GVP, self).__init__() + self.si, self.vi = in_dims + self.so, self.vo = out_dims + self.tuple_io = tuple_io + if self.vi: + self.h_dim = h_dim or max(self.vi, self.vo) + self.wh = nn.Linear(self.vi, self.h_dim, bias=False) + self.ws = nn.Linear(self.h_dim + self.si, self.so) + if self.vo: + self.wv = nn.Linear(self.h_dim, self.vo, bias=False) + if vector_gate: + self.wg = nn.Linear(self.so, self.vo) + else: + self.ws = nn.Linear(self.si, self.so) + + self.vector_gate = vector_gate + self.scalar_act, self.vector_act = activations + self.eps = eps + + def forward(self, x): + ''' + :param x: tuple (s, V) of `torch.Tensor`, + or (if vectors_in is 0), a single `torch.Tensor` + :return: tuple (s, V) of `torch.Tensor`, + or (if vectors_out is 0), a single `torch.Tensor` + ''' + if self.vi: + s, v = x + v = torch.transpose(v, -1, -2) + vh = self.wh(v) + vn = _norm_no_nan(vh, axis=-2, eps=self.eps) + s = self.ws(torch.cat([s, vn], -1)) + if self.scalar_act: + s = self.scalar_act(s) + if self.vo: + v = self.wv(vh) + v = torch.transpose(v, -1, -2) + if self.vector_gate: + g = self.wg(s).unsqueeze(-1) + else: + g = _norm_no_nan(v, axis=-1, keepdims=True, eps=self.eps) + if self.vector_act: + g = self.vector_act(g) + v = v * g + else: + if self.tuple_io: + assert x[1] is None + x = x[0] + s = self.ws(x) + if self.scalar_act: + s = self.scalar_act(s) + if self.vo: + v = torch.zeros(list(s.shape)[:-1] + [self.vo, 3], + device=s.device) + + if self.vo: + return (s, v) + elif self.tuple_io: + return (s, None) + else: + return s + + +class _VDropout(nn.Module): + ''' + Vector channel dropout where the elements of each + vector channel are dropped together. + ''' + def __init__(self, drop_rate): + super(_VDropout, self).__init__() + self.drop_rate = drop_rate + + def forward(self, x): + ''' + :param x: `torch.Tensor` corresponding to vector channels + ''' + if x is None: + return None + device = x.device + if not self.training: + return x + mask = torch.bernoulli( + (1 - self.drop_rate) * torch.ones(x.shape[:-1], device=device) + ).unsqueeze(-1) + x = mask * x / (1 - self.drop_rate) + return x + +class Dropout(nn.Module): + ''' + Combined dropout for tuples (s, V). + Takes tuples (s, V) as input and as output. + ''' + def __init__(self, drop_rate): + super(Dropout, self).__init__() + self.sdropout = nn.Dropout(drop_rate) + self.vdropout = _VDropout(drop_rate) + + def forward(self, x): + ''' + :param x: tuple (s, V) of `torch.Tensor`, + or single `torch.Tensor` + (will be assumed to be scalar channels) + ''' + if type(x) is torch.Tensor: + return self.sdropout(x) + s, v = x + return self.sdropout(s), self.vdropout(v) + +class LayerNorm(nn.Module): + ''' + Combined LayerNorm for tuples (s, V). + Takes tuples (s, V) as input and as output. + ''' + def __init__(self, dims, tuple_io=True, eps=1e-8): + super(LayerNorm, self).__init__() + self.tuple_io = tuple_io + self.s, self.v = dims + self.scalar_norm = nn.LayerNorm(self.s) + self.eps = eps + + def forward(self, x): + ''' + :param x: tuple (s, V) of `torch.Tensor`, + or single `torch.Tensor` + (will be assumed to be scalar channels) + ''' + if not self.v: + if self.tuple_io: + return self.scalar_norm(x[0]), None + return self.scalar_norm(x) + s, v = x + vn = _norm_no_nan(v, axis=-1, keepdims=True, sqrt=False, eps=self.eps) + nonzero_mask = (vn > 2 * self.eps) + vn = torch.sum(vn * nonzero_mask, dim=-2, keepdim=True + ) / (self.eps + torch.sum(nonzero_mask, dim=-2, keepdim=True)) + vn = torch.sqrt(vn + self.eps) + v = nonzero_mask * (v / vn) + return self.scalar_norm(s), v + +class GVPConv(MessagePassing): + ''' + Graph convolution / message passing with Geometric Vector Perceptrons. + Takes in a graph with node and edge embeddings, + and returns new node embeddings. + + This does NOT do residual updates and pointwise feedforward layers + ---see `GVPConvLayer`. + + :param in_dims: input node embedding dimensions (n_scalar, n_vector) + :param out_dims: output node embedding dimensions (n_scalar, n_vector) + :param edge_dims: input edge embedding dimensions (n_scalar, n_vector) + :param n_layers: number of GVPs in the message function + :param module_list: preconstructed message function, overrides n_layers + :param aggr: should be "add" if some incoming edges are masked, as in + a masked autoregressive decoder architecture + ''' + def __init__(self, in_dims, out_dims, edge_dims, n_layers=3, + vector_gate=False, module_list=None, aggr="mean", eps=1e-8, + activations=(F.relu, torch.sigmoid)): + super(GVPConv, self).__init__(aggr=aggr) + self.eps = eps + self.si, self.vi = in_dims + self.so, self.vo = out_dims + self.se, self.ve = edge_dims + + module_list = module_list or [] + if not module_list: + if n_layers == 1: + module_list.append( + GVP((2*self.si + self.se, 2*self.vi + self.ve), + (self.so, self.vo), activations=(None, None))) + else: + module_list.append( + GVP((2*self.si + self.se, 2*self.vi + self.ve), out_dims, + vector_gate=vector_gate, activations=activations) + ) + for i in range(n_layers - 2): + module_list.append(GVP(out_dims, out_dims, + vector_gate=vector_gate)) + module_list.append(GVP(out_dims, out_dims, + activations=(None, None))) + self.message_func = nn.Sequential(*module_list) + + def forward(self, x, edge_index, edge_attr): + ''' + :param x: tuple (s, V) of `torch.Tensor` + :param edge_index: array of shape [2, n_edges] + :param edge_attr: tuple (s, V) of `torch.Tensor` + ''' + x_s, x_v = x + message = self.propagate(edge_index, + s=x_s, v=x_v.reshape(x_v.shape[0], 3*x_v.shape[1]), + edge_attr=edge_attr) + return _split(message, self.vo) + + def message(self, s_i, v_i, s_j, v_j, edge_attr): + v_j = v_j.view(v_j.shape[0], v_j.shape[1]//3, 3) + v_i = v_i.view(v_i.shape[0], v_i.shape[1]//3, 3) + message = tuple_cat((s_j, v_j), edge_attr, (s_i, v_i)) + message = self.message_func(message) + return _merge(*message) + + +class GVPConvLayer(nn.Module): + ''' + Full graph convolution / message passing layer with + Geometric Vector Perceptrons. Residually updates node embeddings with + aggregated incoming messages, applies a pointwise feedforward + network to node embeddings, and returns updated node embeddings. + + To only compute the aggregated messages, see `GVPConv`. + + :param node_dims: node embedding dimensions (n_scalar, n_vector) + :param edge_dims: input edge embedding dimensions (n_scalar, n_vector) + :param n_message: number of GVPs to use in message function + :param n_feedforward: number of GVPs to use in feedforward function + :param drop_rate: drop probability in all dropout layers + :param autoregressive: if `True`, this `GVPConvLayer` will be used + with a different set of input node embeddings for messages + where src >= dst + ''' + def __init__(self, node_dims, edge_dims, vector_gate=False, + n_message=3, n_feedforward=2, drop_rate=.1, + autoregressive=False, attention_heads=0, + conv_activations=(F.relu, torch.sigmoid), + n_edge_gvps=0, layernorm=True, eps=1e-8): + + super(GVPConvLayer, self).__init__() + if attention_heads == 0: + self.conv = GVPConv( + node_dims, node_dims, edge_dims, n_layers=n_message, + vector_gate=vector_gate, + aggr="add" if autoregressive else "mean", + activations=conv_activations, + eps=eps, + ) + else: + raise NotImplementedError + if layernorm: + self.norm = nn.ModuleList([LayerNorm(node_dims, eps=eps) for _ in range(2)]) + else: + self.norm = nn.ModuleList([nn.Identity() for _ in range(2)]) + self.dropout = nn.ModuleList([Dropout(drop_rate) for _ in range(2)]) + + ff_func = [] + if n_feedforward == 1: + ff_func.append(GVP(node_dims, node_dims, activations=(None, None))) + else: + hid_dims = 4*node_dims[0], 2*node_dims[1] + ff_func.append(GVP(node_dims, hid_dims, vector_gate=vector_gate)) + for i in range(n_feedforward-2): + ff_func.append(GVP(hid_dims, hid_dims, vector_gate=vector_gate)) + ff_func.append(GVP(hid_dims, node_dims, activations=(None, None))) + self.ff_func = nn.Sequential(*ff_func) + + self.edge_message_func = None + if n_edge_gvps > 0: + si, vi = node_dims + se, ve = edge_dims + module_list = [ + GVP((2*si + se, 2*vi + ve), edge_dims, vector_gate=vector_gate) + ] + for i in range(n_edge_gvps - 2): + module_list.append(GVP(edge_dims, edge_dims, + vector_gate=vector_gate)) + if n_edge_gvps > 1: + module_list.append(GVP(edge_dims, edge_dims, + activations=(None, None))) + self.edge_message_func = nn.Sequential(*module_list) + if layernorm: + self.edge_norm = LayerNorm(edge_dims, eps=eps) + else: + self.edge_norm = nn.Identity() + self.edge_dropout = Dropout(drop_rate) + + def forward(self, x, edge_index, edge_attr, + autoregressive_x=None, node_mask=None): + ''' + :param x: tuple (s, V) of `torch.Tensor` + :param edge_index: array of shape [2, n_edges] + :param edge_attr: tuple (s, V) of `torch.Tensor` + :param autoregressive_x: tuple (s, V) of `torch.Tensor`. + If not `None`, will be used as srcqq node embeddings + for forming messages where src >= dst. The corrent node + embeddings `x` will still be the base of the update and the + pointwise feedforward. + :param node_mask: array of type `bool` to index into the first + dim of node embeddings (s, V). If not `None`, only + these nodes will be updated. + ''' + if self.edge_message_func: + src, dst = edge_index + if autoregressive_x is None: + x_src = x[0][src], x[1][src] + else: + mask = (src < dst).unsqueeze(-1) + x_src = ( + torch.where(mask, x[0][src], autoregressive_x[0][src]), + torch.where(mask.unsqueeze(-1), x[1][src], + autoregressive_x[1][src]) + ) + x_dst = x[0][dst], x[1][dst] + x_edge = ( + torch.cat([x_src[0], edge_attr[0], x_dst[0]], dim=-1), + torch.cat([x_src[1], edge_attr[1], x_dst[1]], dim=-2) + ) + edge_attr_dh = self.edge_message_func(x_edge) + edge_attr = self.edge_norm(tuple_sum(edge_attr, + self.edge_dropout(edge_attr_dh))) + + if autoregressive_x is not None: + src, dst = edge_index + mask = src < dst + edge_index_forward = edge_index[:, mask] + edge_index_backward = edge_index[:, ~mask] + edge_attr_forward = tuple_index(edge_attr, mask) + edge_attr_backward = tuple_index(edge_attr, ~mask) + + dh = tuple_sum( + self.conv(x, edge_index_forward, edge_attr_forward), + self.conv(autoregressive_x, edge_index_backward, edge_attr_backward) + ) + + count = scatter_add(torch.ones_like(dst), dst, + dim_size=dh[0].size(0)).clamp(min=1).unsqueeze(-1) + + dh = dh[0] / count, dh[1] / count.unsqueeze(-1) + + else: + dh = self.conv(x, edge_index, edge_attr) + + if node_mask is not None: + x_ = x + x, dh = tuple_index(x, node_mask), tuple_index(dh, node_mask) + + x = self.norm[0](tuple_sum(x, self.dropout[0](dh))) + + dh = self.ff_func(x) + x = self.norm[1](tuple_sum(x, self.dropout[1](dh))) + + if node_mask is not None: + x_[0][node_mask], x_[1][node_mask] = x[0], x[1] + x = x_ + + return x, edge_attr diff --git a/esm/esm/inverse_folding/gvp_transformer.py b/esm/esm/inverse_folding/gvp_transformer.py new file mode 100644 index 0000000000000000000000000000000000000000..faf7c1555d2d74b43d71a7f59b508da1533cc52f --- /dev/null +++ b/esm/esm/inverse_folding/gvp_transformer.py @@ -0,0 +1,137 @@ +# Copyright (c) Facebook, Inc. and its affiliates. +# +# This source code is licensed under the MIT license found in the +# LICENSE file in the root directory of this source tree. + +import argparse +from typing import Any, Dict, List, Optional, Tuple, NamedTuple +import torch +from torch import nn +from torch import Tensor +import torch.nn.functional as F +from scipy.spatial import transform + +from esm.data import Alphabet + +from .features import DihedralFeatures +from .gvp_encoder import GVPEncoder +from .gvp_utils import unflatten_graph +from .gvp_transformer_encoder import GVPTransformerEncoder +from .transformer_decoder import TransformerDecoder +from .util import rotate, CoordBatchConverter + + +class GVPTransformerModel(nn.Module): + """ + GVP-Transformer inverse folding model. + + Architecture: Geometric GVP-GNN as initial layers, followed by + sequence-to-sequence Transformer encoder and decoder. + """ + + def __init__(self, args, alphabet): + super().__init__() + encoder_embed_tokens = self.build_embedding( + args, alphabet, args.encoder_embed_dim, + ) + decoder_embed_tokens = self.build_embedding( + args, alphabet, args.decoder_embed_dim, + ) + encoder = self.build_encoder(args, alphabet, encoder_embed_tokens) + decoder = self.build_decoder(args, alphabet, decoder_embed_tokens) + self.args = args + self.encoder = encoder + self.decoder = decoder + + @classmethod + def build_encoder(cls, args, src_dict, embed_tokens): + encoder = GVPTransformerEncoder(args, src_dict, embed_tokens) + return encoder + + @classmethod + def build_decoder(cls, args, tgt_dict, embed_tokens): + decoder = TransformerDecoder( + args, + tgt_dict, + embed_tokens, + ) + return decoder + + @classmethod + def build_embedding(cls, args, dictionary, embed_dim): + num_embeddings = len(dictionary) + padding_idx = dictionary.padding_idx + emb = nn.Embedding(num_embeddings, embed_dim, padding_idx) + nn.init.normal_(emb.weight, mean=0, std=embed_dim ** -0.5) + nn.init.constant_(emb.weight[padding_idx], 0) + return emb + + def forward( + self, + coords, + padding_mask, + confidence, + prev_output_tokens, + return_all_hiddens: bool = False, + features_only: bool = False, + ): + encoder_out = self.encoder(coords, padding_mask, confidence, + return_all_hiddens=return_all_hiddens) + logits, extra = self.decoder( + prev_output_tokens, + encoder_out=encoder_out, + features_only=features_only, + return_all_hiddens=return_all_hiddens, + ) + return logits, extra + + def sample(self, coords, partial_seq=None, temperature=1.0, confidence=None): + """ + Samples sequences based on multinomial sampling (no beam search). + + Args: + coords: L x 3 x 3 list representing one backbone + partial_seq: Optional, partial sequence with mask tokens if part of + the sequence is known + temperature: sampling temperature, use low temperature for higher + sequence recovery and high temperature for higher diversity + confidence: optional length L list of confidence scores for coordinates + """ + L = len(coords) + # Convert to batch format + batch_converter = CoordBatchConverter(self.decoder.dictionary) + batch_coords, confidence, _, _, padding_mask = ( + batch_converter([(coords, confidence, None)]) + ) + + # Start with prepend token + mask_idx = self.decoder.dictionary.get_idx('') + sampled_tokens = torch.full((1, 1+L), mask_idx, dtype=int) + sampled_tokens[0, 0] = self.decoder.dictionary.get_idx('') + if partial_seq is not None: + for i, c in enumerate(partial_seq): + sampled_tokens[0, i+1] = self.decoder.dictionary.get_idx(c) + + # Save incremental states for faster sampling + incremental_state = dict() + + # Run encoder only once + encoder_out = self.encoder(batch_coords, padding_mask, confidence) + + # Decode one token at a time + for i in range(1, L+1): + if sampled_tokens[0, i] != mask_idx: + continue + logits, _ = self.decoder( + sampled_tokens[:, :i], + encoder_out, + incremental_state=incremental_state, + ) + logits = logits[0].transpose(0, 1) + logits /= temperature + probs = F.softmax(logits, dim=-1) + sampled_tokens[:, i] = torch.multinomial(probs, 1).squeeze(-1) + sampled_seq = sampled_tokens[0, 1:] + + # Convert back to string via lookup + return ''.join([self.decoder.dictionary.get_tok(a) for a in sampled_seq]) diff --git a/esm/esm/inverse_folding/gvp_transformer_encoder.py b/esm/esm/inverse_folding/gvp_transformer_encoder.py new file mode 100644 index 0000000000000000000000000000000000000000..3fb0bf6f43982bc117c0a79eb60ced7282ce8fc7 --- /dev/null +++ b/esm/esm/inverse_folding/gvp_transformer_encoder.py @@ -0,0 +1,184 @@ +# Copyright (c) Facebook, Inc. and its affiliates. +# +# Contents of this file were adapted from the open source fairseq repository. +# +# This source code is licensed under the MIT license found in the +# LICENSE file in the root directory of this source tree. + +import argparse +import math +from typing import Dict, List, Optional + +import torch +import torch.nn as nn +from torch import Tensor + +from esm.modules import SinusoidalPositionalEmbedding +from .features import GVPInputFeaturizer, DihedralFeatures +from .gvp_encoder import GVPEncoder +from .transformer_layer import TransformerEncoderLayer +from .util import nan_to_num, get_rotation_frames, rotate, rbf + + +class GVPTransformerEncoder(nn.Module): + """ + Transformer encoder consisting of *args.encoder.layers* layers. Each layer + is a :class:`TransformerEncoderLayer`. + + Args: + args (argparse.Namespace): parsed command-line arguments + dictionary (~fairseq.data.Dictionary): encoding dictionary + embed_tokens (torch.nn.Embedding): input embedding + """ + + def __init__(self, args, dictionary, embed_tokens): + super().__init__() + self.args = args + self.dictionary = dictionary + + self.dropout_module = nn.Dropout(args.dropout) + + embed_dim = embed_tokens.embedding_dim + self.padding_idx = embed_tokens.padding_idx + + self.embed_tokens = embed_tokens + self.embed_scale = math.sqrt(embed_dim) + self.embed_positions = SinusoidalPositionalEmbedding( + embed_dim, + self.padding_idx, + ) + self.embed_gvp_input_features = nn.Linear(15, embed_dim) + self.embed_confidence = nn.Linear(16, embed_dim) + self.embed_dihedrals = DihedralFeatures(embed_dim) + + gvp_args = argparse.Namespace() + for k, v in vars(args).items(): + if k.startswith("gvp_"): + setattr(gvp_args, k[4:], v) + self.gvp_encoder = GVPEncoder(gvp_args) + gvp_out_dim = gvp_args.node_hidden_dim_scalar + (3 * + gvp_args.node_hidden_dim_vector) + self.embed_gvp_output = nn.Linear(gvp_out_dim, embed_dim) + + self.layers = nn.ModuleList([]) + self.layers.extend( + [self.build_encoder_layer(args) for i in range(args.encoder_layers)] + ) + self.num_layers = len(self.layers) + self.layer_norm = nn.LayerNorm(embed_dim) + + def build_encoder_layer(self, args): + return TransformerEncoderLayer(args) + + def forward_embedding(self, coords, padding_mask, confidence): + """ + Args: + coords: N, CA, C backbone coordinates in shape length x 3 (atoms) x 3 + padding_mask: boolean Tensor (true for padding) of shape length + confidence: confidence scores between 0 and 1 of shape length + """ + components = dict() + coord_mask = torch.all(torch.all(torch.isfinite(coords), dim=-1), dim=-1) + coords = nan_to_num(coords) + mask_tokens = ( + padding_mask * self.dictionary.padding_idx + + ~padding_mask * self.dictionary.get_idx("") + ) + components["tokens"] = self.embed_tokens(mask_tokens) * self.embed_scale + components["diherals"] = self.embed_dihedrals(coords) + + # GVP encoder + gvp_out_scalars, gvp_out_vectors = self.gvp_encoder(coords, + coord_mask, padding_mask, confidence) + R = get_rotation_frames(coords) + # Rotate to local rotation frame for rotation-invariance + gvp_out_features = torch.cat([ + gvp_out_scalars, + rotate(gvp_out_vectors, R.transpose(-2, -1)).flatten(-2, -1), + ], dim=-1) + components["gvp_out"] = self.embed_gvp_output(gvp_out_features) + + components["confidence"] = self.embed_confidence( + rbf(confidence, 0., 1.)) + + # In addition to GVP encoder outputs, also directly embed GVP input node + # features to the Transformer + scalar_features, vector_features = GVPInputFeaturizer.get_node_features( + coords, coord_mask, with_coord_mask=False) + features = torch.cat([ + scalar_features, + rotate(vector_features, R.transpose(-2, -1)).flatten(-2, -1), + ], dim=-1) + components["gvp_input_features"] = self.embed_gvp_input_features(features) + + embed = sum(components.values()) + # for k, v in components.items(): + # print(k, torch.mean(v, dim=(0,1)), torch.std(v, dim=(0,1))) + + x = embed + x = x + self.embed_positions(mask_tokens) + x = self.dropout_module(x) + return x, components + + def forward( + self, + coords, + encoder_padding_mask, + confidence, + return_all_hiddens: bool = False, + ): + """ + Args: + coords (Tensor): backbone coordinates + shape batch_size x num_residues x num_atoms (3 for N, CA, C) x 3 + encoder_padding_mask (ByteTensor): the positions of + padding elements of shape `(batch_size x num_residues)` + confidence (Tensor): the confidence score of shape (batch_size x + num_residues). The value is between 0. and 1. for each residue + coordinate, or -1. if no coordinate is given + return_all_hiddens (bool, optional): also return all of the + intermediate hidden states (default: False). + + Returns: + dict: + - **encoder_out** (Tensor): the last encoder layer's output of + shape `(num_residues, batch_size, embed_dim)` + - **encoder_padding_mask** (ByteTensor): the positions of + padding elements of shape `(batch_size, num_residues)` + - **encoder_embedding** (Tensor): the (scaled) embedding lookup + of shape `(batch_size, num_residues, embed_dim)` + - **encoder_states** (List[Tensor]): all intermediate + hidden states of shape `(num_residues, batch_size, embed_dim)`. + Only populated if *return_all_hiddens* is True. + """ + x, encoder_embedding = self.forward_embedding(coords, + encoder_padding_mask, confidence) + # account for padding while computing the representation + x = x * (1 - encoder_padding_mask.unsqueeze(-1).type_as(x)) + + # B x T x C -> T x B x C + x = x.transpose(0, 1) + + encoder_states = [] + + if return_all_hiddens: + encoder_states.append(x) + + # encoder layers + for layer in self.layers: + x = layer( + x, encoder_padding_mask=encoder_padding_mask + ) + if return_all_hiddens: + assert encoder_states is not None + encoder_states.append(x) + + if self.layer_norm is not None: + x = self.layer_norm(x) + + return { + "encoder_out": [x], # T x B x C + "encoder_padding_mask": [encoder_padding_mask], # B x T + "encoder_embedding": [encoder_embedding], # dictionary + "encoder_states": encoder_states, # List[T x B x C] + } diff --git a/esm/esm/inverse_folding/gvp_utils.py b/esm/esm/inverse_folding/gvp_utils.py new file mode 100644 index 0000000000000000000000000000000000000000..1bd4a1ae378afb59d9d035307bd8adcccca19f2a --- /dev/null +++ b/esm/esm/inverse_folding/gvp_utils.py @@ -0,0 +1,68 @@ +# Copyright (c) Facebook, Inc. and its affiliates. +# +# This source code is licensed under the MIT license found in the +# LICENSE file in the root directory of this source tree. + +import torch + + +def flatten_graph(node_embeddings, edge_embeddings, edge_index): + """ + Flattens the graph into a batch size one (with disconnected subgraphs for + each example) to be compatible with pytorch-geometric package. + Args: + node_embeddings: node embeddings in tuple form (scalar, vector) + - scalar: shape batch size x nodes x node_embed_dim + - vector: shape batch size x nodes x node_embed_dim x 3 + edge_embeddings: edge embeddings of in tuple form (scalar, vector) + - scalar: shape batch size x edges x edge_embed_dim + - vector: shape batch size x edges x edge_embed_dim x 3 + edge_index: shape batch_size x 2 (source node and target node) x edges + Returns: + node_embeddings: node embeddings in tuple form (scalar, vector) + - scalar: shape batch total_nodes x node_embed_dim + - vector: shape batch total_nodes x node_embed_dim x 3 + edge_embeddings: edge embeddings of in tuple form (scalar, vector) + - scalar: shape batch total_edges x edge_embed_dim + - vector: shape batch total_edges x edge_embed_dim x 3 + edge_index: shape 2 x total_edges + """ + x_s, x_v = node_embeddings + e_s, e_v = edge_embeddings + batch_size, N = x_s.shape[0], x_s.shape[1] + node_embeddings = (torch.flatten(x_s, 0, 1), torch.flatten(x_v, 0, 1)) + edge_embeddings = (torch.flatten(e_s, 0, 1), torch.flatten(e_v, 0, 1)) + + edge_mask = torch.any(edge_index != -1, dim=1) + # Re-number the nodes by adding batch_idx * N to each batch + edge_index = edge_index + (torch.arange(batch_size, device=edge_index.device) * + N).unsqueeze(-1).unsqueeze(-1) + edge_index = edge_index.permute(1, 0, 2).flatten(1, 2) + edge_mask = edge_mask.flatten() + edge_index = edge_index[:, edge_mask] + edge_embeddings = ( + edge_embeddings[0][edge_mask, :], + edge_embeddings[1][edge_mask, :] + ) + return node_embeddings, edge_embeddings, edge_index + + +def unflatten_graph(node_embeddings, batch_size): + """ + Unflattens node embeddings. + Args: + node_embeddings: node embeddings in tuple form (scalar, vector) + - scalar: shape batch total_nodes x node_embed_dim + - vector: shape batch total_nodes x node_embed_dim x 3 + batch_size: int + Returns: + node_embeddings: node embeddings in tuple form (scalar, vector) + - scalar: shape batch size x nodes x node_embed_dim + - vector: shape batch size x nodes x node_embed_dim x 3 + """ + x_s, x_v = node_embeddings + x_s = x_s.reshape(batch_size, -1, x_s.shape[1]) + x_v = x_v.reshape(batch_size, -1, x_v.shape[1], x_v.shape[2]) + return (x_s, x_v) + + diff --git a/esm/esm/inverse_folding/multichain_util.py b/esm/esm/inverse_folding/multichain_util.py new file mode 100644 index 0000000000000000000000000000000000000000..48f88603ea05fff2558de288672c577a23beafc8 --- /dev/null +++ b/esm/esm/inverse_folding/multichain_util.py @@ -0,0 +1,151 @@ +# Copyright (c) Facebook, Inc. and its affiliates. +# +# This source code is licensed under the MIT license found in the +# LICENSE file in the root directory of this source tree. + +import biotite.structure +import numpy as np +import torch +from typing import Sequence, Tuple, List + +from esm.inverse_folding.util import ( + load_structure, + extract_coords_from_structure, + load_coords, + get_sequence_loss, + get_encoder_output, +) + + +def extract_coords_from_complex(structure: biotite.structure.AtomArray): + """ + Args: + structure: biotite AtomArray + Returns: + Tuple (coords_list, seq_list) + - coords: Dictionary mapping chain ids to L x 3 x 3 array for N, CA, C + coordinates representing the backbone of each chain + - seqs: Dictionary mapping chain ids to native sequences of each chain + """ + coords = {} + seqs = {} + all_chains = biotite.structure.get_chains(structure) + for chain_id in all_chains: + chain = structure[structure.chain_id == chain_id] + coords[chain_id], seqs[chain_id] = extract_coords_from_structure(chain) + return coords, seqs + + +def load_complex_coords(fpath, chains): + """ + Args: + fpath: filepath to either pdb or cif file + chains: the chain ids (the order matters for autoregressive model) + Returns: + Tuple (coords_list, seq_list) + - coords: Dictionary mapping chain ids to L x 3 x 3 array for N, CA, C + coordinates representing the backbone of each chain + - seqs: Dictionary mapping chain ids to native sequences of each chain + """ + structure = load_structure(fpath, chains) + return extract_coords_from_complex(structure) + + +def _concatenate_coords(coords, target_chain_id, padding_length=10): + """ + Args: + coords: Dictionary mapping chain ids to L x 3 x 3 array for N, CA, C + coordinates representing the backbone of each chain + target_chain_id: The chain id to sample sequences for + padding_length: Length of padding between concatenated chains + Returns: + Tuple (coords, seq) + - coords is an L x 3 x 3 array for N, CA, C coordinates, a + concatenation of the chains with padding in between + - seq is the extracted sequence, with padding tokens inserted + between the concatenated chains + """ + pad_coords = np.full((padding_length, 3, 3), np.nan, dtype=np.float32) + # For best performance, put the target chain first in concatenation. + coords_list = [coords[target_chain_id]] + for chain_id in coords: + if chain_id == target_chain_id: + continue + coords_list.append(pad_coords) + coords_list.append(coords[chain_id]) + coords_concatenated = np.concatenate(coords_list, axis=0) + return coords_concatenated + + +def sample_sequence_in_complex(model, coords, target_chain_id, temperature=1., + padding_length=10): + """ + Samples sequence for one chain in a complex. + Args: + model: An instance of the GVPTransformer model + coords: Dictionary mapping chain ids to L x 3 x 3 array for N, CA, C + coordinates representing the backbone of each chain + target_chain_id: The chain id to sample sequences for + padding_length: padding length in between chains + Returns: + Sampled sequence for the target chain + """ + target_chain_len = coords[target_chain_id].shape[0] + all_coords = _concatenate_coords(coords, target_chain_id) + + # Supply padding tokens for other chains to avoid unused sampling for speed + padding_pattern = [''] * all_coords.shape[0] + for i in range(target_chain_len): + padding_pattern[i] = '' + sampled = model.sample(all_coords, partial_seq=padding_pattern, + temperature=temperature) + sampled = sampled[:target_chain_len] + return sampled + + +def score_sequence_in_complex(model, alphabet, coords, target_chain_id, + target_seq, padding_length=10): + """ + Scores sequence for one chain in a complex. + Args: + model: An instance of the GVPTransformer model + alphabet: Alphabet for the model + coords: Dictionary mapping chain ids to L x 3 x 3 array for N, CA, C + coordinates representing the backbone of each chain + target_chain_id: The chain id to sample sequences for + target_seq: Target sequence for the target chain for scoring. + padding_length: padding length in between chains + Returns: + Tuple (ll_fullseq, ll_withcoord) + - ll_fullseq: Average log-likelihood over the full target chain + - ll_withcoord: Average log-likelihood in target chain excluding those + residues without coordinates + """ + all_coords = _concatenate_coords(coords, target_chain_id) + + loss, target_padding_mask = get_sequence_loss(model, alphabet, all_coords, + target_seq) + ll_fullseq = -np.sum(loss * ~target_padding_mask) / np.sum( + ~target_padding_mask) + + # Also calculate average when excluding masked portions + coord_mask = np.all(np.isfinite(coords[target_chain_id]), axis=(-1, -2)) + ll_withcoord = -np.sum(loss * coord_mask) / np.sum(coord_mask) + return ll_fullseq, ll_withcoord + + +def get_encoder_output_for_complex(model, alphabet, coords, target_chain_id): + """ + Args: + model: An instance of the GVPTransformer model + alphabet: Alphabet for the model + coords: Dictionary mapping chain ids to L x 3 x 3 array for N, CA, C + coordinates representing the backbone of each chain + target_chain_id: The chain id to sample sequences for + Returns: + Dictionary mapping chain id to encoder output for each chain + """ + all_coords = _concatenate_coords(coords, target_chain_id) + all_rep = get_encoder_output(model, alphabet, all_coords) + target_chain_len = coords[target_chain_id].shape[0] + return all_rep[:target_chain_len] diff --git a/esm/esm/inverse_folding/transformer_decoder.py b/esm/esm/inverse_folding/transformer_decoder.py new file mode 100644 index 0000000000000000000000000000000000000000..fb120eeda5eaf4068459194cd78d459669ece818 --- /dev/null +++ b/esm/esm/inverse_folding/transformer_decoder.py @@ -0,0 +1,228 @@ +# Copyright (c) Facebook, Inc. and its affiliates. +# +# Contents of this file were adapted from the open source fairseq repository. +# +# This source code is licensed under the MIT license found in the +# LICENSE file in the root directory of this source tree. + +import math +from typing import Any, Dict, List, Optional + +import torch +import torch.nn as nn +from torch import Tensor + +from esm.modules import SinusoidalPositionalEmbedding +from .transformer_layer import TransformerDecoderLayer + + +def fill_with_neg_inf(t): + """FP16-compatible function that fills a tensor with -inf.""" + return t.float().fill_(float("-inf")).type_as(t) + + +class TransformerDecoder(nn.Module): + """ + Transformer decoder consisting of *args.decoder.layers* layers. Each layer + is a :class:`TransformerDecoderLayer`. + + Args: + args (argparse.Namespace): parsed command-line arguments + dictionary (~fairseq.data.Dictionary): decoding dictionary + embed_tokens (torch.nn.Embedding): output embedding + no_encoder_attn (bool, optional): whether to attend to encoder outputs + (default: False). + """ + + def __init__( + self, + args, + dictionary, + embed_tokens, + ): + super().__init__() + self.args = args + self.dictionary = dictionary + self._future_mask = torch.empty(0) + + self.dropout_module = nn.Dropout(args.dropout) + + input_embed_dim = embed_tokens.embedding_dim + embed_dim = args.decoder_embed_dim + self.embed_dim = embed_dim + + self.padding_idx = embed_tokens.padding_idx + + self.embed_tokens = embed_tokens + self.embed_scale = math.sqrt(embed_dim) + + self.project_in_dim = ( + nn.Linear(input_embed_dim, embed_dim, bias=False) + if embed_dim != input_embed_dim + else None + ) + self.embed_positions = SinusoidalPositionalEmbedding( + embed_dim, + self.padding_idx, + ) + + self.layers = nn.ModuleList([]) + self.layers.extend( + [ + self.build_decoder_layer(args) + for _ in range(args.decoder_layers) + ] + ) + self.num_layers = len(self.layers) + self.layer_norm = nn.LayerNorm(embed_dim) + + self.build_output_projection(args, dictionary) + + def build_output_projection(self, args, dictionary): + self.output_projection = nn.Linear( + args.decoder_embed_dim, len(dictionary), bias=False + ) + nn.init.normal_( + self.output_projection.weight, mean=0, std=args.decoder_embed_dim ** -0.5 + ) + + def build_decoder_layer(self, args): + return TransformerDecoderLayer(args) + + def forward( + self, + prev_output_tokens, + encoder_out: Optional[Dict[str, List[Tensor]]] = None, + incremental_state: Optional[Dict[str, Dict[str, Optional[Tensor]]]] = None, + features_only: bool = False, + return_all_hiddens: bool = False, + ): + """ + Args: + prev_output_tokens (LongTensor): previous decoder outputs of shape + `(batch, tgt_len)`, for teacher forcing + encoder_out (optional): output from the encoder, used for + encoder-side attention, should be of size T x B x C + incremental_state (dict): dictionary used for storing state during + :ref:`Incremental decoding` + features_only (bool, optional): only return features without + applying output layer (default: False). + + Returns: + tuple: + - the decoder's output of shape `(batch, tgt_len, vocab)` + - a dictionary with any model-specific outputs + """ + + x, extra = self.extract_features( + prev_output_tokens, + encoder_out=encoder_out, + incremental_state=incremental_state, + ) + + if not features_only: + x = self.output_layer(x) + x = x.transpose(1, 2) # B x T x C -> B x C x T + return x, extra + + def extract_features( + self, + prev_output_tokens, + encoder_out: Optional[Dict[str, List[Tensor]]], + incremental_state: Optional[Dict[str, Dict[str, Optional[Tensor]]]] = None, + ): + """ + Similar to *forward* but only return features. + + Includes several features from "Jointly Learning to Align and + Translate with Transformer Models" (Garg et al., EMNLP 2019). + + Returns: + tuple: + - the decoder's features of shape `(batch, tgt_len, embed_dim)` + - a dictionary with any model-specific outputs + """ + bs, slen = prev_output_tokens.size() + + enc: Optional[Tensor] = None + padding_mask: Optional[Tensor] = None + if encoder_out is not None and len(encoder_out["encoder_out"]) > 0: + enc = encoder_out["encoder_out"][0] + assert ( + enc.size()[1] == bs + ), f"Expected enc.shape == (t, {bs}, c) got {enc.shape}" + if encoder_out is not None and len(encoder_out["encoder_padding_mask"]) > 0: + padding_mask = encoder_out["encoder_padding_mask"][0] + + # embed positions + positions = self.embed_positions( + prev_output_tokens + ) + + if incremental_state is not None: + prev_output_tokens = prev_output_tokens[:, -1:] + positions = positions[:, -1:] + + # embed tokens and positions + x = self.embed_scale * self.embed_tokens(prev_output_tokens) + + if self.project_in_dim is not None: + x = self.project_in_dim(x) + + x += positions + + x = self.dropout_module(x) + + # B x T x C -> T x B x C + x = x.transpose(0, 1) + + self_attn_padding_mask: Optional[Tensor] = None + if prev_output_tokens.eq(self.padding_idx).any(): + self_attn_padding_mask = prev_output_tokens.eq(self.padding_idx) + + # decoder layers + attn: Optional[Tensor] = None + inner_states: List[Optional[Tensor]] = [x] + for idx, layer in enumerate(self.layers): + if incremental_state is None: + self_attn_mask = self.buffered_future_mask(x) + else: + self_attn_mask = None + + x, layer_attn, _ = layer( + x, + enc, + padding_mask, + incremental_state, + self_attn_mask=self_attn_mask, + self_attn_padding_mask=self_attn_padding_mask, + need_attn=False, + need_head_weights=False, + ) + inner_states.append(x) + + if self.layer_norm is not None: + x = self.layer_norm(x) + + # T x B x C -> B x C x T + x = x.transpose(0, 1) + + return x, {"inner_states": inner_states} + + def output_layer(self, features): + """Project features to the vocabulary size.""" + return self.output_projection(features) + + def buffered_future_mask(self, tensor): + dim = tensor.size(0) + # self._future_mask.device != tensor.device is not working in TorchScript. This is a workaround. + if ( + self._future_mask.size(0) == 0 + or (not self._future_mask.device == tensor.device) + or self._future_mask.size(0) < dim + ): + self._future_mask = torch.triu( + fill_with_neg_inf(torch.zeros([dim, dim])), 1 + ) + self._future_mask = self._future_mask.to(tensor) + return self._future_mask[:dim, :dim] diff --git a/esm/esm/inverse_folding/transformer_layer.py b/esm/esm/inverse_folding/transformer_layer.py new file mode 100644 index 0000000000000000000000000000000000000000..55f4305c0671bfc0481974ee32f4dd1d6fb03533 --- /dev/null +++ b/esm/esm/inverse_folding/transformer_layer.py @@ -0,0 +1,304 @@ +# Copyright (c) Facebook, Inc. and its affiliates. +# +# Contents of this file were adapted from the open source fairseq repository. +# +# This source code is licensed under the MIT license found in the +# LICENSE file in the root directory of this source tree. + +from typing import Dict, List, Optional + +import torch +import torch.nn as nn +import torch.nn.functional as F +from esm.multihead_attention import MultiheadAttention +from torch import Tensor + + +class TransformerEncoderLayer(nn.Module): + """Encoder layer block. + `layernorm -> dropout -> add residual` + + Args: + args (argparse.Namespace): parsed command-line arguments + """ + + def __init__(self, args): + super().__init__() + self.args = args + self.embed_dim = args.encoder_embed_dim + self.self_attn = self.build_self_attention(self.embed_dim, args) + self.self_attn_layer_norm = torch.nn.LayerNorm(self.embed_dim) + self.dropout_module = nn.Dropout(args.dropout) + self.activation_fn = F.relu + self.fc1 = self.build_fc1( + self.embed_dim, + args.encoder_ffn_embed_dim, + ) + self.fc2 = self.build_fc2( + args.encoder_ffn_embed_dim, + self.embed_dim, + ) + + self.final_layer_norm = nn.LayerNorm(self.embed_dim) + + def build_fc1(self, input_dim, output_dim): + return nn.Linear(input_dim, output_dim) + + def build_fc2(self, input_dim, output_dim): + return nn.Linear(input_dim, output_dim) + + def build_self_attention(self, embed_dim, args): + return MultiheadAttention( + embed_dim, + args.encoder_attention_heads, + dropout=args.attention_dropout, + self_attention=True, + ) + + def residual_connection(self, x, residual): + return residual + x + + def forward( + self, + x, + encoder_padding_mask: Optional[Tensor], + attn_mask: Optional[Tensor] = None, + ): + """ + Args: + x (Tensor): input to the layer of shape `(seq_len, batch, embed_dim)` + encoder_padding_mask (ByteTensor): binary ByteTensor of shape + `(batch, seq_len)` where padding elements are indicated by ``1``. + attn_mask (ByteTensor): binary tensor of shape `(tgt_len, src_len)`, + where `tgt_len` is the length of output and `src_len` is the + length of input, though here both are equal to `seq_len`. + `attn_mask[tgt_i, src_j] = 1` means that when calculating the + embedding for `tgt_i`, we exclude (mask out) `src_j`. This is + useful for strided self-attention. + + Returns: + encoded output of shape `(seq_len, batch, embed_dim)` + """ + # anything in original attn_mask = 1, becomes -1e8 + # anything in original attn_mask = 0, becomes 0 + # Note that we cannot use -inf here, because at some edge cases, + # the attention weight (before softmax) for some padded element in query + # will become -inf, which results in NaN in model parameters + if attn_mask is not None: + attn_mask = attn_mask.masked_fill( + attn_mask.to(torch.bool), -1e8 if x.dtype == torch.float32 else -1e4 + ) + + residual = x + x = self.self_attn_layer_norm(x) + x, _ = self.self_attn( + query=x, + key=x, + value=x, + key_padding_mask=encoder_padding_mask, + need_weights=False, + attn_mask=attn_mask, + ) + x = self.dropout_module(x) + x = self.residual_connection(x, residual) + + residual = x + x = self.final_layer_norm(x) + x = self.activation_fn(self.fc1(x)) + x = self.fc2(x) + x = self.dropout_module(x) + x = self.residual_connection(x, residual) + return x + + +class TransformerDecoderLayer(nn.Module): + """Decoder layer block. + `layernorm -> dropout -> add residual` + + Args: + args (argparse.Namespace): parsed command-line arguments + no_encoder_attn (bool, optional): whether to attend to encoder outputs + (default: False). + """ + + def __init__( + self, args, no_encoder_attn=False, add_bias_kv=False, add_zero_attn=False + ): + super().__init__() + self.embed_dim = args.decoder_embed_dim + self.dropout_module = nn.Dropout(args.dropout) + + self.self_attn = self.build_self_attention( + self.embed_dim, + args, + add_bias_kv=add_bias_kv, + add_zero_attn=add_zero_attn, + ) + self.nh = self.self_attn.num_heads + self.head_dim = self.self_attn.head_dim + + self.activation_fn = F.relu + + self.self_attn_layer_norm = nn.LayerNorm(self.embed_dim) + + if no_encoder_attn: + self.encoder_attn = None + self.encoder_attn_layer_norm = None + else: + self.encoder_attn = self.build_encoder_attention(self.embed_dim, args) + self.encoder_attn_layer_norm = nn.LayerNorm(self.embed_dim) + + self.ffn_layernorm = ( + LayerNorm(args.decoder_ffn_embed_dim) + if getattr(args, "scale_fc", False) + else None + ) + self.w_resid = ( + nn.Parameter( + torch.ones( + self.embed_dim, + ), + requires_grad=True, + ) + if getattr(args, "scale_resids", False) + else None + ) + + self.fc1 = self.build_fc1( + self.embed_dim, + args.decoder_ffn_embed_dim, + ) + self.fc2 = self.build_fc2( + args.decoder_ffn_embed_dim, + self.embed_dim, + ) + + self.final_layer_norm = nn.LayerNorm(self.embed_dim) + self.need_attn = True + + def build_fc1(self, input_dim, output_dim): + return nn.Linear(input_dim, output_dim) + + def build_fc2(self, input_dim, output_dim): + return nn.Linear(input_dim, output_dim) + + def build_self_attention( + self, embed_dim, args, add_bias_kv=False, add_zero_attn=False + ): + return MultiheadAttention( + embed_dim, + args.decoder_attention_heads, + dropout=args.attention_dropout, + add_bias_kv=add_bias_kv, + add_zero_attn=add_zero_attn, + self_attention=True, + ) + + def build_encoder_attention(self, embed_dim, args): + return MultiheadAttention( + embed_dim, + args.decoder_attention_heads, + kdim=args.encoder_embed_dim, + vdim=args.encoder_embed_dim, + dropout=args.attention_dropout, + encoder_decoder_attention=True, + ) + + def residual_connection(self, x, residual): + return residual + x + + def forward( + self, + x, + encoder_out: Optional[torch.Tensor] = None, + encoder_padding_mask: Optional[torch.Tensor] = None, + incremental_state: Optional[Dict[str, Dict[str, Optional[Tensor]]]] = None, + prev_self_attn_state: Optional[List[torch.Tensor]] = None, + prev_attn_state: Optional[List[torch.Tensor]] = None, + self_attn_mask: Optional[torch.Tensor] = None, + self_attn_padding_mask: Optional[torch.Tensor] = None, + need_attn: bool = False, + need_head_weights: bool = False, + ): + """ + Args: + x (Tensor): input to the layer of shape `(seq_len, batch, embed_dim)` + encoder_padding_mask (ByteTensor, optional): binary + ByteTensor of shape `(batch, src_len)` where padding + elements are indicated by ``1``. + need_attn (bool, optional): return attention weights + need_head_weights (bool, optional): return attention weights + for each head (default: return average over heads). + + Returns: + encoded output of shape `(seq_len, batch, embed_dim)` + """ + if need_head_weights: + need_attn = True + + residual = x + x = self.self_attn_layer_norm(x) + if prev_self_attn_state is not None: + prev_key, prev_value = prev_self_attn_state[:2] + saved_state: Dict[str, Optional[Tensor]] = { + "prev_key": prev_key, + "prev_value": prev_value, + } + if len(prev_self_attn_state) >= 3: + saved_state["prev_key_padding_mask"] = prev_self_attn_state[2] + assert incremental_state is not None + self.self_attn._set_input_buffer(incremental_state, saved_state) + _self_attn_input_buffer = self.self_attn._get_input_buffer(incremental_state) + y = x + + x, attn = self.self_attn( + query=x, + key=y, + value=y, + key_padding_mask=self_attn_padding_mask, + incremental_state=incremental_state, + need_weights=False, + attn_mask=self_attn_mask, + ) + x = self.dropout_module(x) + x = self.residual_connection(x, residual) + + if self.encoder_attn is not None and encoder_out is not None: + residual = x + x = self.encoder_attn_layer_norm(x) + if prev_attn_state is not None: + prev_key, prev_value = prev_attn_state[:2] + saved_state: Dict[str, Optional[Tensor]] = { + "prev_key": prev_key, + "prev_value": prev_value, + } + if len(prev_attn_state) >= 3: + saved_state["prev_key_padding_mask"] = prev_attn_state[2] + assert incremental_state is not None + self.encoder_attn._set_input_buffer(incremental_state, saved_state) + + x, attn = self.encoder_attn( + query=x, + key=encoder_out, + value=encoder_out, + key_padding_mask=encoder_padding_mask, + incremental_state=incremental_state, + static_kv=True, + need_weights=need_attn or (not self.training and self.need_attn), + need_head_weights=need_head_weights, + ) + x = self.dropout_module(x) + x = self.residual_connection(x, residual) + + residual = x + x = self.final_layer_norm(x) + + x = self.activation_fn(self.fc1(x)) + if self.ffn_layernorm is not None: + x = self.ffn_layernorm(x) + x = self.fc2(x) + x = self.dropout_module(x) + if self.w_resid is not None: + residual = torch.mul(self.w_resid, residual) + x = self.residual_connection(x, residual) + return x, attn, None diff --git a/esm/esm/inverse_folding/util.py b/esm/esm/inverse_folding/util.py new file mode 100644 index 0000000000000000000000000000000000000000..a29b95356c3449dc0a56362a3ed16dbdc5531306 --- /dev/null +++ b/esm/esm/inverse_folding/util.py @@ -0,0 +1,320 @@ +# Copyright (c) Facebook, Inc. and its affiliates. +# +# This source code is licensed under the MIT license found in the +# LICENSE file in the root directory of this source tree. + +import json +import math + +import biotite.structure +from biotite.structure.io import pdbx, pdb +from biotite.structure.residues import get_residues +from biotite.structure import filter_backbone +from biotite.structure import get_chains +from biotite.sequence import ProteinSequence +import numpy as np +from scipy.spatial import transform +from scipy.stats import special_ortho_group +import torch +import torch.nn as nn +import torch.nn.functional as F +import torch.utils.data as data +from typing import Sequence, Tuple, List + +from esm.data import BatchConverter + + +def load_structure(fpath, chain=None): + """ + Args: + fpath: filepath to either pdb or cif file + chain: the chain id or list of chain ids to load + Returns: + biotite.structure.AtomArray + """ + if fpath.endswith('cif'): + with open(fpath) as fin: + pdbxf = pdbx.PDBxFile.read(fin) + structure = pdbx.get_structure(pdbxf, model=1) + elif fpath.endswith('pdb'): + with open(fpath) as fin: + pdbf = pdb.PDBFile.read(fin) + structure = pdb.get_structure(pdbf, model=1) + bbmask = filter_backbone(structure) + structure = structure[bbmask] + all_chains = get_chains(structure) + if len(all_chains) == 0: + raise ValueError('No chains found in the input file.') + if chain is None: + chain_ids = all_chains + elif isinstance(chain, list): + chain_ids = chain + else: + chain_ids = [chain] + for chain in chain_ids: + if chain not in all_chains: + raise ValueError(f'Chain {chain} not found in input file') + chain_filter = [a.chain_id in chain_ids for a in structure] + structure = structure[chain_filter] + return structure + + +def extract_coords_from_structure(structure: biotite.structure.AtomArray): + """ + Args: + structure: An instance of biotite AtomArray + Returns: + Tuple (coords, seq) + - coords is an L x 3 x 3 array for N, CA, C coordinates + - seq is the extracted sequence + """ + coords = get_atom_coords_residuewise(["N", "CA", "C"], structure) + residue_identities = get_residues(structure)[1] + seq = ''.join([ProteinSequence.convert_letter_3to1(r) for r in residue_identities]) + return coords, seq + + +def load_coords(fpath, chain): + """ + Args: + fpath: filepath to either pdb or cif file + chain: the chain id + Returns: + Tuple (coords, seq) + - coords is an L x 3 x 3 array for N, CA, C coordinates + - seq is the extracted sequence + """ + structure = load_structure(fpath, chain) + return extract_coords_from_structure(structure) + + +def get_atom_coords_residuewise(atoms: List[str], struct: biotite.structure.AtomArray): + """ + Example for atoms argument: ["N", "CA", "C"] + """ + def filterfn(s, axis=None): + filters = np.stack([s.atom_name == name for name in atoms], axis=1) + sum = filters.sum(0) + if not np.all(sum <= np.ones(filters.shape[1])): + raise RuntimeError("structure has multiple atoms with same name") + index = filters.argmax(0) + coords = s[index].coord + coords[sum == 0] = float("nan") + return coords + + return biotite.structure.apply_residue_wise(struct, struct, filterfn) + + +def get_sequence_loss(model, alphabet, coords, seq): + batch_converter = CoordBatchConverter(alphabet) + batch = [(coords, None, seq)] + coords, confidence, strs, tokens, padding_mask = batch_converter(batch) + + prev_output_tokens = tokens[:, :-1] + target = tokens[:, 1:] + target_padding_mask = (target == alphabet.padding_idx) + logits, _ = model.forward(coords, padding_mask, confidence, prev_output_tokens) + loss = F.cross_entropy(logits, target, reduction='none') + loss = loss[0].detach().numpy() + target_padding_mask = target_padding_mask[0].numpy() + return loss, target_padding_mask + + +def score_sequence(model, alphabet, coords, seq): + loss, target_padding_mask = get_sequence_loss(model, alphabet, coords, seq) + ll_fullseq = -np.sum(loss * ~target_padding_mask) / np.sum(~target_padding_mask) + # Also calculate average when excluding masked portions + coord_mask = np.all(np.isfinite(coords), axis=(-1, -2)) + ll_withcoord = -np.sum(loss * coord_mask) / np.sum(coord_mask) + return ll_fullseq, ll_withcoord + + +def get_encoder_output(model, alphabet, coords): + batch_converter = CoordBatchConverter(alphabet) + # the batch_converter is essential for forming the correct input format + batch = [(coords, None, None)] + coords, confidence, _, _, padding_mask = batch_converter(batch) + encoder_out = model.encoder.forward(coords, padding_mask, confidence, + return_all_hiddens=False) + # remove beginning and end (bos and eos tokens) + return encoder_out['encoder_out'][0][1:-1, 0] + + +def rotate(v, R): + """ + Rotates a vector by a rotation matrix. + + Args: + v: 3D vector, tensor of shape (length x batch_size x channels x 3) + R: rotation matrix, tensor of shape (length x batch_size x 3 x 3) + + Returns: + Rotated version of v by rotation matrix R. + """ + R = R.unsqueeze(-3) + v = v.unsqueeze(-1) + return torch.sum(v * R, dim=-2) + + +def get_rotation_frames(coords): + """ + Returns a local rotation frame defined by N, CA, C positions. + + Args: + coords: coordinates, tensor of shape (batch_size x length x 3 x 3) + where the third dimension is in order of N, CA, C + + Returns: + Local relative rotation frames in shape (batch_size x length x 3 x 3) + """ + v1 = coords[:, :, 2] - coords[:, :, 1] + v2 = coords[:, :, 0] - coords[:, :, 1] + e1 = normalize(v1, dim=-1) + u2 = v2 - e1 * torch.sum(e1 * v2, dim=-1, keepdim=True) + e2 = normalize(u2, dim=-1) + e3 = torch.cross(e1, e2, dim=-1) + R = torch.stack([e1, e2, e3], dim=-2) + return R + + +def nan_to_num(ts, val=0.0): + """ + Replaces nans in tensor with a fixed value. + """ + val = torch.tensor(val, dtype=ts.dtype, device=ts.device) + return torch.where(~torch.isfinite(ts), val, ts) + + +def rbf(values, v_min, v_max, n_bins=16): + """ + Returns RBF encodings in a new dimension at the end. + """ + rbf_centers = torch.linspace(v_min, v_max, n_bins, device=values.device) + rbf_centers = rbf_centers.view([1] * len(values.shape) + [-1]) + rbf_std = (v_max - v_min) / n_bins + v_expand = torch.unsqueeze(values, -1) + z = (values.unsqueeze(-1) - rbf_centers) / rbf_std + return torch.exp(-z ** 2) + + +def norm(tensor, dim, eps=1e-8, keepdim=False): + """ + Returns L2 norm along a dimension. + """ + return torch.sqrt( + torch.sum(torch.square(tensor), dim=dim, keepdim=keepdim) + eps) + + +def normalize(tensor, dim=-1): + """ + Normalizes a tensor along a dimension after removing nans. + """ + return nan_to_num( + torch.div(tensor, norm(tensor, dim=dim, keepdim=True)) + ) + + +class CoordBatchConverter(BatchConverter): + def __call__(self, raw_batch: Sequence[Tuple[Sequence, str]], device=None): + """ + Args: + raw_batch: List of tuples (coords, confidence, seq) + In each tuple, + coords: list of floats, shape L x 3 x 3 + confidence: list of floats, shape L; or scalar float; or None + seq: string of length L + Returns: + coords: Tensor of shape batch_size x L x 3 x 3 + confidence: Tensor of shape batch_size x L + strs: list of strings + tokens: LongTensor of shape batch_size x L + padding_mask: ByteTensor of shape batch_size x L + """ + self.alphabet.cls_idx = self.alphabet.get_idx("") + batch = [] + for coords, confidence, seq in raw_batch: + if confidence is None: + confidence = 1. + if isinstance(confidence, float) or isinstance(confidence, int): + confidence = [float(confidence)] * len(coords) + if seq is None: + seq = 'X' * len(coords) + batch.append(((coords, confidence), seq)) + + coords_and_confidence, strs, tokens = super().__call__(batch) + + # pad beginning and end of each protein due to legacy reasons + coords = [ + F.pad(torch.tensor(cd), (0, 0, 0, 0, 1, 1), value=np.inf) + for cd, _ in coords_and_confidence + ] + confidence = [ + F.pad(torch.tensor(cf), (1, 1), value=-1.) + for _, cf in coords_and_confidence + ] + coords = self.collate_dense_tensors(coords, pad_v=np.nan) + confidence = self.collate_dense_tensors(confidence, pad_v=-1.) + if device is not None: + coords = coords.to(device) + confidence = confidence.to(device) + tokens = tokens.to(device) + padding_mask = torch.isnan(coords[:,:,0,0]) + coord_mask = torch.isfinite(coords.sum(-2).sum(-1)) + confidence = confidence * coord_mask + (-1.) * padding_mask + return coords, confidence, strs, tokens, padding_mask + + def from_lists(self, coords_list, confidence_list=None, seq_list=None, device=None): + """ + Args: + coords_list: list of length batch_size, each item is a list of + floats in shape L x 3 x 3 to describe a backbone + confidence_list: one of + - None, default to highest confidence + - list of length batch_size, each item is a scalar + - list of length batch_size, each item is a list of floats of + length L to describe the confidence scores for the backbone + with values between 0. and 1. + seq_list: either None or a list of strings + Returns: + coords: Tensor of shape batch_size x L x 3 x 3 + confidence: Tensor of shape batch_size x L + strs: list of strings + tokens: LongTensor of shape batch_size x L + padding_mask: ByteTensor of shape batch_size x L + """ + batch_size = len(coords_list) + if confidence_list is None: + confidence_list = [None] * batch_size + if seq_list is None: + seq_list = [None] * batch_size + raw_batch = zip(coords_list, confidence_list, seq_list) + return self.__call__(raw_batch, device) + + @staticmethod + def collate_dense_tensors(samples, pad_v): + """ + Takes a list of tensors with the following dimensions: + [(d_11, ..., d_1K), + (d_21, ..., d_2K), + ..., + (d_N1, ..., d_NK)] + and stack + pads them into a single tensor of: + (N, max_i=1,N { d_i1 }, ..., max_i=1,N {diK}) + """ + if len(samples) == 0: + return torch.Tensor() + if len(set(x.dim() for x in samples)) != 1: + raise RuntimeError( + f"Samples has varying dimensions: {[x.dim() for x in samples]}" + ) + (device,) = tuple(set(x.device for x in samples)) # assumes all on same device + max_shape = [max(lst) for lst in zip(*[x.shape for x in samples])] + result = torch.empty( + len(samples), *max_shape, dtype=samples[0].dtype, device=device + ) + result.fill_(pad_v) + for i in range(len(samples)): + result_i = result[i] + t = samples[i] + result_i[tuple(slice(0, k) for k in t.shape)] = t + return result diff --git a/esm/esm/model/esm1.py b/esm/esm/model/esm1.py new file mode 100644 index 0000000000000000000000000000000000000000..b199662e650fe94e1bc183d34c0e4f2cff1ec336 --- /dev/null +++ b/esm/esm/model/esm1.py @@ -0,0 +1,200 @@ +# Copyright (c) Facebook, Inc. and its affiliates. +# +# This source code is licensed under the MIT license found in the +# LICENSE file in the root directory of this source tree. + +import math + +import torch +import torch.nn as nn +import torch.nn.functional as F + +from ..modules import ( + TransformerLayer, + LearnedPositionalEmbedding, + SinusoidalPositionalEmbedding, + RobertaLMHead, + ESM1bLayerNorm, + ContactPredictionHead, +) + + +class ProteinBertModel(nn.Module): + @classmethod + def add_args(cls, parser): + parser.add_argument( + "--num_layers", default=36, type=int, metavar="N", help="number of layers" + ) + parser.add_argument( + "--embed_dim", default=1280, type=int, metavar="N", help="embedding dimension" + ) + parser.add_argument( + "--logit_bias", action="store_true", help="whether to apply bias to logits" + ) + parser.add_argument( + "--ffn_embed_dim", + default=5120, + type=int, + metavar="N", + help="embedding dimension for FFN", + ) + parser.add_argument( + "--attention_heads", + default=20, + type=int, + metavar="N", + help="number of attention heads", + ) + + def __init__(self, args, alphabet): + super().__init__() + self.args = args + self.alphabet_size = len(alphabet) + self.padding_idx = alphabet.padding_idx + self.mask_idx = alphabet.mask_idx + self.cls_idx = alphabet.cls_idx + self.eos_idx = alphabet.eos_idx + self.prepend_bos = alphabet.prepend_bos + self.append_eos = alphabet.append_eos + self.emb_layer_norm_before = getattr(self.args, "emb_layer_norm_before", False) + if self.args.arch == "roberta_large": + self.model_version = "ESM-1b" + self._init_submodules_esm1b() + else: + self.model_version = "ESM-1" + self._init_submodules_esm1() + + def _init_submodules_common(self): + self.embed_tokens = nn.Embedding( + self.alphabet_size, self.args.embed_dim, padding_idx=self.padding_idx + ) + self.layers = nn.ModuleList( + [ + TransformerLayer( + self.args.embed_dim, + self.args.ffn_embed_dim, + self.args.attention_heads, + add_bias_kv=(self.model_version != "ESM-1b"), + use_esm1b_layer_norm=(self.model_version == "ESM-1b"), + ) + for _ in range(self.args.layers) + ] + ) + + self.contact_head = ContactPredictionHead( + self.args.layers * self.args.attention_heads, + self.prepend_bos, + self.append_eos, + eos_idx=self.eos_idx, + ) + + def _init_submodules_esm1b(self): + self._init_submodules_common() + self.embed_scale = 1 + self.embed_positions = LearnedPositionalEmbedding( + self.args.max_positions, self.args.embed_dim, self.padding_idx + ) + self.emb_layer_norm_before = ( + ESM1bLayerNorm(self.args.embed_dim) if self.emb_layer_norm_before else None + ) + self.emb_layer_norm_after = ESM1bLayerNorm(self.args.embed_dim) + self.lm_head = RobertaLMHead( + embed_dim=self.args.embed_dim, + output_dim=self.alphabet_size, + weight=self.embed_tokens.weight, + ) + + def _init_submodules_esm1(self): + self._init_submodules_common() + self.embed_scale = math.sqrt(self.args.embed_dim) + self.embed_positions = SinusoidalPositionalEmbedding(self.args.embed_dim, self.padding_idx) + self.embed_out = nn.Parameter(torch.zeros((self.alphabet_size, self.args.embed_dim))) + self.embed_out_bias = None + if self.args.final_bias: + self.embed_out_bias = nn.Parameter(torch.zeros(self.alphabet_size)) + + def forward(self, tokens, repr_layers=[], need_head_weights=False, return_contacts=False): + if return_contacts: + need_head_weights = True + + assert tokens.ndim == 2 + padding_mask = tokens.eq(self.padding_idx) # B, T + + x = self.embed_scale * self.embed_tokens(tokens) + + if getattr(self.args, "token_dropout", False): + x.masked_fill_((tokens == self.mask_idx).unsqueeze(-1), 0.0) + # x: B x T x C + mask_ratio_train = 0.15 * 0.8 + src_lengths = (~padding_mask).sum(-1) + mask_ratio_observed = (tokens == self.mask_idx).sum(-1).float() / src_lengths + x = x * (1 - mask_ratio_train) / (1 - mask_ratio_observed)[:, None, None] + + x = x + self.embed_positions(tokens) + + if self.model_version == "ESM-1b": + if self.emb_layer_norm_before: + x = self.emb_layer_norm_before(x) + if padding_mask is not None: + x = x * (1 - padding_mask.unsqueeze(-1).type_as(x)) + + repr_layers = set(repr_layers) + hidden_representations = {} + if 0 in repr_layers: + hidden_representations[0] = x + + if need_head_weights: + attn_weights = [] + + # (B, T, E) => (T, B, E) + x = x.transpose(0, 1) + + if not padding_mask.any(): + padding_mask = None + + for layer_idx, layer in enumerate(self.layers): + x, attn = layer( + x, self_attn_padding_mask=padding_mask, need_head_weights=need_head_weights + ) + if (layer_idx + 1) in repr_layers: + hidden_representations[layer_idx + 1] = x.transpose(0, 1) + if need_head_weights: + # (H, B, T, T) => (B, H, T, T) + attn_weights.append(attn.transpose(1, 0)) + + if self.model_version == "ESM-1b": + x = self.emb_layer_norm_after(x) + x = x.transpose(0, 1) # (T, B, E) => (B, T, E) + + # last hidden representation should have layer norm applied + if (layer_idx + 1) in repr_layers: + hidden_representations[layer_idx + 1] = x + x = self.lm_head(x) + else: + x = F.linear(x, self.embed_out, bias=self.embed_out_bias) + x = x.transpose(0, 1) # (T, B, E) => (B, T, E) + + result = {"logits": x, "representations": hidden_representations} + if need_head_weights: + # attentions: B x L x H x T x T + attentions = torch.stack(attn_weights, 1) + if self.model_version == "ESM-1": + # ESM-1 models have an additional null-token for attention, which we remove + attentions = attentions[..., :-1] + if padding_mask is not None: + attention_mask = 1 - padding_mask.type_as(attentions) + attention_mask = attention_mask.unsqueeze(1) * attention_mask.unsqueeze(2) + attentions = attentions * attention_mask[:, None, None, :, :] + result["attentions"] = attentions + if return_contacts: + contacts = self.contact_head(tokens, attentions) + result["contacts"] = contacts + + return result + + def predict_contacts(self, tokens): + return self(tokens, return_contacts=True)["contacts"] + + @property + def num_layers(self): + return self.args.layers diff --git a/esm/esm/model/esm2.py b/esm/esm/model/esm2.py new file mode 100644 index 0000000000000000000000000000000000000000..dc992571251a18417f1e2a8783ea1896d004e93d --- /dev/null +++ b/esm/esm/model/esm2.py @@ -0,0 +1,147 @@ +# Copyright (c) Facebook, Inc. and its affiliates. +# +# This source code is licensed under the MIT license found in the +# LICENSE file in the root directory of this source tree. + +from typing import Union +import torch +import torch.nn as nn + +import esm +from esm.modules import ContactPredictionHead, ESM1bLayerNorm, RobertaLMHead, TransformerLayer + + +class ESM2(nn.Module): + def __init__( + self, + num_layers: int = 33, + embed_dim: int = 1280, + attention_heads: int = 20, + alphabet: Union[esm.data.Alphabet, str] = "ESM-1b", + token_dropout: bool = True, + ): + super().__init__() + self.num_layers = num_layers + self.embed_dim = embed_dim + self.attention_heads = attention_heads + if not isinstance(alphabet, esm.data.Alphabet): + alphabet = esm.data.Alphabet.from_architecture(alphabet) + self.alphabet = alphabet + self.alphabet_size = len(alphabet) + self.padding_idx = alphabet.padding_idx + self.mask_idx = alphabet.mask_idx + self.cls_idx = alphabet.cls_idx + self.eos_idx = alphabet.eos_idx + self.prepend_bos = alphabet.prepend_bos + self.append_eos = alphabet.append_eos + self.token_dropout = token_dropout + + self._init_submodules() + + def _init_submodules(self): + self.embed_scale = 1 + self.embed_tokens = nn.Embedding( + self.alphabet_size, + self.embed_dim, + padding_idx=self.padding_idx, + ) + + self.layers = nn.ModuleList( + [ + TransformerLayer( + self.embed_dim, + 4 * self.embed_dim, + self.attention_heads, + add_bias_kv=False, + use_esm1b_layer_norm=True, + use_rotary_embeddings=True, + ) + for _ in range(self.num_layers) + ] + ) + + self.contact_head = ContactPredictionHead( + self.num_layers * self.attention_heads, + self.prepend_bos, + self.append_eos, + eos_idx=self.eos_idx, + ) + self.emb_layer_norm_after = ESM1bLayerNorm(self.embed_dim) + + self.lm_head = RobertaLMHead( + embed_dim=self.embed_dim, + output_dim=self.alphabet_size, + weight=self.embed_tokens.weight, + ) + + def forward(self, tokens, repr_layers=[], need_head_weights=False, return_contacts=False): + if return_contacts: + need_head_weights = True + + assert tokens.ndim == 2 + padding_mask = tokens.eq(self.padding_idx) # B, T + + x = self.embed_scale * self.embed_tokens(tokens) + + if self.token_dropout: + x.masked_fill_((tokens == self.mask_idx).unsqueeze(-1), 0.0) + # x: B x T x C + mask_ratio_train = 0.15 * 0.8 + src_lengths = (~padding_mask).sum(-1) + mask_ratio_observed = (tokens == self.mask_idx).sum(-1).to(x.dtype) / src_lengths + x = x * (1 - mask_ratio_train) / (1 - mask_ratio_observed)[:, None, None] + + if padding_mask is not None: + x = x * (1 - padding_mask.unsqueeze(-1).type_as(x)) + + repr_layers = set(repr_layers) + hidden_representations = {} + if 0 in repr_layers: + hidden_representations[0] = x + + if need_head_weights: + attn_weights = [] + + # (B, T, E) => (T, B, E) + x = x.transpose(0, 1) + + if not padding_mask.any(): + padding_mask = None + + for layer_idx, layer in enumerate(self.layers): + x, attn = layer( + x, + self_attn_padding_mask=padding_mask, + need_head_weights=need_head_weights, + ) + if (layer_idx + 1) in repr_layers: + hidden_representations[layer_idx + 1] = x.transpose(0, 1) + if need_head_weights: + # (H, B, T, T) => (B, H, T, T) + attn_weights.append(attn.transpose(1, 0)) + + x = self.emb_layer_norm_after(x) + x = x.transpose(0, 1) # (T, B, E) => (B, T, E) + + # last hidden representation should have layer norm applied + if (layer_idx + 1) in repr_layers: + hidden_representations[layer_idx + 1] = x + x = self.lm_head(x) + + result = {"logits": x, "representations": hidden_representations} + if need_head_weights: + # attentions: B x L x H x T x T + attentions = torch.stack(attn_weights, 1) + if padding_mask is not None: + attention_mask = 1 - padding_mask.type_as(attentions) + attention_mask = attention_mask.unsqueeze(1) * attention_mask.unsqueeze(2) + attentions = attentions * attention_mask[:, None, None, :, :] + result["attentions"] = attentions + if return_contacts: + contacts = self.contact_head(tokens, attentions) + result["contacts"] = contacts + + return result + + def predict_contacts(self, tokens): + return self(tokens, return_contacts=True)["contacts"] diff --git a/esm/esm/model/msa_transformer.py b/esm/esm/model/msa_transformer.py new file mode 100644 index 0000000000000000000000000000000000000000..ef21cf550231bb9b0eb7f0933bec43d9d6fbbeba --- /dev/null +++ b/esm/esm/model/msa_transformer.py @@ -0,0 +1,238 @@ +# Copyright (c) Facebook, Inc. and its affiliates. +# +# This source code is licensed under the MIT license found in the +# LICENSE file in the root directory of this source tree. + +import torch +import torch.nn as nn + +from ..modules import ( + AxialTransformerLayer, + LearnedPositionalEmbedding, + RobertaLMHead, + ESM1bLayerNorm, + ContactPredictionHead, +) + +from ..axial_attention import RowSelfAttention, ColumnSelfAttention + + + +class MSATransformer(nn.Module): + @classmethod + def add_args(cls, parser): + # fmt: off + parser.add_argument( + "--num_layers", + default=12, + type=int, + metavar="N", + help="number of layers" + ) + parser.add_argument( + "--embed_dim", + default=768, + type=int, + metavar="N", + help="embedding dimension" + ) + parser.add_argument( + "--logit_bias", + action="store_true", + help="whether to apply bias to logits" + ) + parser.add_argument( + "--ffn_embed_dim", + default=3072, + type=int, + metavar="N", + help="embedding dimension for FFN", + ) + parser.add_argument( + "--attention_heads", + default=12, + type=int, + metavar="N", + help="number of attention heads", + ) + parser.add_argument( + "--dropout", + default=0.1, + type=float, + help="Dropout to apply." + ) + parser.add_argument( + "--attention_dropout", + default=0.1, + type=float, + help="Dropout to apply." + ) + parser.add_argument( + "--activation_dropout", + default=0.1, + type=float, + help="Dropout to apply." + ) + parser.add_argument( + "--max_tokens_per_msa", + default=2 ** 14, + type=int, + help=( + "Used during inference to batch attention computations in a single " + "forward pass. This allows increased input sizes with less memory." + ), + ) + # fmt: on + + def __init__(self, args, alphabet): + super().__init__() + self.args = args + self.alphabet_size = len(alphabet) + self.padding_idx = alphabet.padding_idx + self.mask_idx = alphabet.mask_idx + self.cls_idx = alphabet.cls_idx + self.eos_idx = alphabet.eos_idx + self.prepend_bos = alphabet.prepend_bos + self.append_eos = alphabet.append_eos + + self.embed_tokens = nn.Embedding( + self.alphabet_size, self.args.embed_dim, padding_idx=self.padding_idx + ) + + if getattr(self.args, "embed_positions_msa", False): + emb_dim = getattr(self.args, "embed_positions_msa_dim", self.args.embed_dim) + self.msa_position_embedding = nn.Parameter( + 0.01 * torch.randn(1, 1024, 1, emb_dim), + requires_grad=True, + ) + else: + self.register_parameter("msa_position_embedding", None) + + self.dropout_module = nn.Dropout(self.args.dropout) + self.layers = nn.ModuleList( + [ + AxialTransformerLayer( + self.args.embed_dim, + self.args.ffn_embed_dim, + self.args.attention_heads, + self.args.dropout, + self.args.attention_dropout, + self.args.activation_dropout, + getattr(self.args, "max_tokens_per_msa", self.args.max_tokens), + ) + for _ in range(self.args.layers) + ] + ) + + self.contact_head = ContactPredictionHead( + self.args.layers * self.args.attention_heads, + self.prepend_bos, + self.append_eos, + eos_idx=self.eos_idx, + ) + self.embed_positions = LearnedPositionalEmbedding( + self.args.max_positions, + self.args.embed_dim, + self.padding_idx, + ) + self.emb_layer_norm_before = ESM1bLayerNorm(self.args.embed_dim) + self.emb_layer_norm_after = ESM1bLayerNorm(self.args.embed_dim) + self.lm_head = RobertaLMHead( + embed_dim=self.args.embed_dim, + output_dim=self.alphabet_size, + weight=self.embed_tokens.weight, + ) + + def forward(self, tokens, repr_layers=[], need_head_weights=False, return_contacts=False): + if return_contacts: + need_head_weights = True + + assert tokens.ndim == 3 + batch_size, num_alignments, seqlen = tokens.size() + padding_mask = tokens.eq(self.padding_idx) # B, R, C + if not padding_mask.any(): + padding_mask = None + + x = self.embed_tokens(tokens) + x += self.embed_positions(tokens.view(batch_size * num_alignments, seqlen)).view(x.size()) + if self.msa_position_embedding is not None: + if x.size(1) > 1024: + raise RuntimeError( + "Using model with MSA position embedding trained on maximum MSA " + f"depth of 1024, but received {x.size(1)} alignments." + ) + x += self.msa_position_embedding[:, :num_alignments] + + x = self.emb_layer_norm_before(x) + + x = self.dropout_module(x) + + if padding_mask is not None: + x = x * (1 - padding_mask.unsqueeze(-1).type_as(x)) + + repr_layers = set(repr_layers) + hidden_representations = {} + if 0 in repr_layers: + hidden_representations[0] = x + + if need_head_weights: + row_attn_weights = [] + col_attn_weights = [] + + # B x R x C x D -> R x C x B x D + x = x.permute(1, 2, 0, 3) + + for layer_idx, layer in enumerate(self.layers): + x = layer( + x, + self_attn_padding_mask=padding_mask, + need_head_weights=need_head_weights, + ) + if need_head_weights: + x, col_attn, row_attn = x + # H x C x B x R x R -> B x H x C x R x R + col_attn_weights.append(col_attn.permute(2, 0, 1, 3, 4)) + # H x B x C x C -> B x H x C x C + row_attn_weights.append(row_attn.permute(1, 0, 2, 3)) + if (layer_idx + 1) in repr_layers: + hidden_representations[layer_idx + 1] = x.permute(2, 0, 1, 3) + + x = self.emb_layer_norm_after(x) + x = x.permute(2, 0, 1, 3) # R x C x B x D -> B x R x C x D + + # last hidden representation should have layer norm applied + if (layer_idx + 1) in repr_layers: + hidden_representations[layer_idx + 1] = x + x = self.lm_head(x) + + result = {"logits": x, "representations": hidden_representations} + if need_head_weights: + # col_attentions: B x L x H x C x R x R + col_attentions = torch.stack(col_attn_weights, 1) + # row_attentions: B x L x H x C x C + row_attentions = torch.stack(row_attn_weights, 1) + result["col_attentions"] = col_attentions + result["row_attentions"] = row_attentions + if return_contacts: + contacts = self.contact_head(tokens, row_attentions) + result["contacts"] = contacts + + return result + + def predict_contacts(self, tokens): + return self(tokens, return_contacts=True)["contacts"] + + @property + def num_layers(self): + return self.args.layers + + def max_tokens_per_msa_(self, value: int) -> None: + """The MSA Transformer automatically batches attention computations when + gradients are disabled to allow you to pass in larger MSAs at test time than + you can fit in GPU memory. By default this occurs when more than 2^14 tokens + are passed in the input MSA. You can set this value to infinity to disable + this behavior. + """ + for module in self.modules(): + if isinstance(module, (RowSelfAttention, ColumnSelfAttention)): + module.max_tokens_per_msa = value diff --git a/esm/esm/modules.py b/esm/esm/modules.py new file mode 100644 index 0000000000000000000000000000000000000000..dc7b1ae2ef4caa1f42dc400ed9a7fcc33ca348ad --- /dev/null +++ b/esm/esm/modules.py @@ -0,0 +1,418 @@ +# Copyright (c) Facebook, Inc. and its affiliates. +# +# This source code is licensed under the MIT license found in the +# LICENSE file in the root directory of this source tree. + +import math +from typing import Optional + +import torch +import torch.nn as nn +import torch.nn.functional as F + +from .multihead_attention import MultiheadAttention # noqa +from .axial_attention import ColumnSelfAttention, RowSelfAttention + + +def gelu(x): + """Implementation of the gelu activation function. + + For information: OpenAI GPT's gelu is slightly different + (and gives slightly different results): + 0.5 * x * (1 + torch.tanh(math.sqrt(2 / math.pi) * (x + 0.044715 * torch.pow(x, 3)))) + """ + return x * 0.5 * (1.0 + torch.erf(x / math.sqrt(2.0))) + + +def symmetrize(x): + "Make layer symmetric in final two dimensions, used for contact prediction." + return x + x.transpose(-1, -2) + + +def apc(x): + "Perform average product correct, used for contact prediction." + a1 = x.sum(-1, keepdims=True) + a2 = x.sum(-2, keepdims=True) + a12 = x.sum((-1, -2), keepdims=True) + + avg = a1 * a2 + avg.div_(a12) # in-place to reduce memory + normalized = x - avg + return normalized + + +class ESM1LayerNorm(nn.Module): + def __init__(self, hidden_size, eps=1e-12, affine=True): + """Construct a layernorm layer in the TF style (eps inside the sqrt).""" + super().__init__() + self.hidden_size = (hidden_size,) if isinstance(hidden_size, int) else tuple(hidden_size) + self.eps = eps + self.affine = bool(affine) + if self.affine: + self.weight = nn.Parameter(torch.ones(hidden_size)) + self.bias = nn.Parameter(torch.zeros(hidden_size)) + else: + self.weight, self.bias = None, None + + def forward(self, x): + dims = tuple(-(i + 1) for i in range(len(self.hidden_size))) + means = x.mean(dims, keepdim=True) + x_zeromean = x - means + variances = x_zeromean.pow(2).mean(dims, keepdim=True) + x = x_zeromean / torch.sqrt(variances + self.eps) + if self.affine: + x = (self.weight * x) + self.bias + return x + + +try: + from apex.normalization import FusedLayerNorm as _FusedLayerNorm + + class ESM1bLayerNorm(_FusedLayerNorm): + @torch.jit.unused + def forward(self, x): + if not x.is_cuda: + return super().forward(x) + else: + with torch.cuda.device(x.device): + return super().forward(x) + +except ImportError: + from torch.nn import LayerNorm as ESM1bLayerNorm + + +class TransformerLayer(nn.Module): + """Transformer layer block.""" + + def __init__( + self, + embed_dim, + ffn_embed_dim, + attention_heads, + add_bias_kv=True, + use_esm1b_layer_norm=False, + use_rotary_embeddings: bool = False, + ): + super().__init__() + self.embed_dim = embed_dim + self.ffn_embed_dim = ffn_embed_dim + self.attention_heads = attention_heads + self.use_rotary_embeddings = use_rotary_embeddings + self._init_submodules(add_bias_kv, use_esm1b_layer_norm) + + def _init_submodules(self, add_bias_kv, use_esm1b_layer_norm): + BertLayerNorm = ESM1bLayerNorm if use_esm1b_layer_norm else ESM1LayerNorm + + self.self_attn = MultiheadAttention( + self.embed_dim, + self.attention_heads, + add_bias_kv=add_bias_kv, + add_zero_attn=False, + use_rotary_embeddings=self.use_rotary_embeddings, + ) + self.self_attn_layer_norm = BertLayerNorm(self.embed_dim) + + self.fc1 = nn.Linear(self.embed_dim, self.ffn_embed_dim) + self.fc2 = nn.Linear(self.ffn_embed_dim, self.embed_dim) + + self.final_layer_norm = BertLayerNorm(self.embed_dim) + + def forward( + self, x, self_attn_mask=None, self_attn_padding_mask=None, need_head_weights=False + ): + residual = x + x = self.self_attn_layer_norm(x) + x, attn = self.self_attn( + query=x, + key=x, + value=x, + key_padding_mask=self_attn_padding_mask, + need_weights=True, + need_head_weights=need_head_weights, + attn_mask=self_attn_mask, + ) + x = residual + x + + residual = x + x = self.final_layer_norm(x) + x = gelu(self.fc1(x)) + x = self.fc2(x) + x = residual + x + + return x, attn + + +class AxialTransformerLayer(nn.Module): + """Implements an Axial MSA Transformer block.""" + + def __init__( + self, + embedding_dim: int = 768, + ffn_embedding_dim: int = 3072, + num_attention_heads: int = 8, + dropout: float = 0.1, + attention_dropout: float = 0.1, + activation_dropout: float = 0.1, + max_tokens_per_msa: int = 2**14, + ) -> None: + super().__init__() + + # Initialize parameters + self.embedding_dim = embedding_dim + self.dropout_prob = dropout + + row_self_attention = RowSelfAttention( + embedding_dim, + num_attention_heads, + dropout=dropout, + max_tokens_per_msa=max_tokens_per_msa, + ) + + column_self_attention = ColumnSelfAttention( + embedding_dim, + num_attention_heads, + dropout=dropout, + max_tokens_per_msa=max_tokens_per_msa, + ) + + feed_forward_layer = FeedForwardNetwork( + embedding_dim, + ffn_embedding_dim, + activation_dropout=activation_dropout, + max_tokens_per_msa=max_tokens_per_msa, + ) + + self.row_self_attention = self.build_residual(row_self_attention) + self.column_self_attention = self.build_residual(column_self_attention) + self.feed_forward_layer = self.build_residual(feed_forward_layer) + + def build_residual(self, layer: nn.Module): + return NormalizedResidualBlock( + layer, + self.embedding_dim, + self.dropout_prob, + ) + + def forward( + self, + x: torch.Tensor, + self_attn_mask: Optional[torch.Tensor] = None, + self_attn_padding_mask: Optional[torch.Tensor] = None, + need_head_weights: bool = False, + ): + """ + LayerNorm is applied either before or after the self-attention/ffn + modules similar to the original Transformer implementation. + """ + x, row_attn = self.row_self_attention( + x, + self_attn_mask=self_attn_mask, + self_attn_padding_mask=self_attn_padding_mask, + ) + x, column_attn = self.column_self_attention( + x, + self_attn_mask=self_attn_mask, + self_attn_padding_mask=self_attn_padding_mask, + ) + x = self.feed_forward_layer(x) + if need_head_weights: + return x, column_attn, row_attn + else: + return x + + +class LearnedPositionalEmbedding(nn.Embedding): + """ + This module learns positional embeddings up to a fixed maximum size. + Padding ids are ignored by either offsetting based on padding_idx + or by setting padding_idx to None and ensuring that the appropriate + position ids are passed to the forward function. + """ + + def __init__(self, num_embeddings: int, embedding_dim: int, padding_idx: int): + if padding_idx is not None: + num_embeddings_ = num_embeddings + padding_idx + 1 + else: + num_embeddings_ = num_embeddings + super().__init__(num_embeddings_, embedding_dim, padding_idx) + self.max_positions = num_embeddings + + def forward(self, input: torch.Tensor): + """Input is expected to be of size [bsz x seqlen].""" + if input.size(1) > self.max_positions: + raise ValueError( + f"Sequence length {input.size(1)} above maximum " + f" sequence length of {self.max_positions}" + ) + mask = input.ne(self.padding_idx).int() + positions = (torch.cumsum(mask, dim=1).type_as(mask) * mask).long() + self.padding_idx + return F.embedding( + positions, + self.weight, + self.padding_idx, + self.max_norm, + self.norm_type, + self.scale_grad_by_freq, + self.sparse, + ) + + +class SinusoidalPositionalEmbedding(nn.Module): + def __init__(self, embed_dim, padding_idx, learned=False): + super().__init__() + self.embed_dim = embed_dim + self.padding_idx = padding_idx + self.register_buffer("_float_tensor", torch.FloatTensor(1)) + self.weights = None + + def forward(self, x): + bsz, seq_len = x.shape + max_pos = self.padding_idx + 1 + seq_len + if self.weights is None or max_pos > self.weights.size(0): + self.weights = self.get_embedding(max_pos) + self.weights = self.weights.type_as(self._float_tensor) + + positions = self.make_positions(x) + return self.weights.index_select(0, positions.view(-1)).view(bsz, seq_len, -1).detach() + + def make_positions(self, x): + mask = x.ne(self.padding_idx) + range_buf = torch.arange(x.size(1), device=x.device).expand_as(x) + self.padding_idx + 1 + positions = range_buf.expand_as(x) + return positions * mask.long() + self.padding_idx * (1 - mask.long()) + + def get_embedding(self, num_embeddings): + half_dim = self.embed_dim // 2 + emb = math.log(10000) / (half_dim - 1) + emb = torch.exp(torch.arange(half_dim, dtype=torch.float) * -emb) + emb = torch.arange(num_embeddings, dtype=torch.float).unsqueeze(1) * emb.unsqueeze(0) + emb = torch.cat([torch.sin(emb), torch.cos(emb)], dim=1).view(num_embeddings, -1) + if self.embed_dim % 2 == 1: + # zero pad + emb = torch.cat([emb, torch.zeros(num_embeddings, 1)], dim=1) + if self.padding_idx is not None: + emb[self.padding_idx, :] = 0 + return emb + + +class RobertaLMHead(nn.Module): + """Head for masked language modeling.""" + + def __init__(self, embed_dim, output_dim, weight): + super().__init__() + self.dense = nn.Linear(embed_dim, embed_dim) + self.layer_norm = ESM1bLayerNorm(embed_dim) + self.weight = weight + self.bias = nn.Parameter(torch.zeros(output_dim)) + + def forward(self, features): + x = self.dense(features) + x = gelu(x) + x = self.layer_norm(x) + # project back to size of vocabulary with bias + x = F.linear(x, self.weight) + self.bias + return x + + +class ContactPredictionHead(nn.Module): + """Performs symmetrization, apc, and computes a logistic regression on the output features""" + + def __init__( + self, + in_features: int, + prepend_bos: bool, + append_eos: bool, + bias=True, + eos_idx: Optional[int] = None, + ): + super().__init__() + self.in_features = in_features + self.prepend_bos = prepend_bos + self.append_eos = append_eos + if append_eos and eos_idx is None: + raise ValueError("Using an alphabet with eos token, but no eos token was passed in.") + self.eos_idx = eos_idx + self.regression = nn.Linear(in_features, 1, bias) + self.activation = nn.Sigmoid() + + def forward(self, tokens, attentions): + # remove eos token attentions + if self.append_eos: + eos_mask = tokens.ne(self.eos_idx).to(attentions) + eos_mask = eos_mask.unsqueeze(1) * eos_mask.unsqueeze(2) + attentions = attentions * eos_mask[:, None, None, :, :] + attentions = attentions[..., :-1, :-1] + # remove cls token attentions + if self.prepend_bos: + attentions = attentions[..., 1:, 1:] + batch_size, layers, heads, seqlen, _ = attentions.size() + attentions = attentions.view(batch_size, layers * heads, seqlen, seqlen) + + # features: B x C x T x T + attentions = attentions.to( + self.regression.weight.device + ) # attentions always float32, may need to convert to float16 + attentions = apc(symmetrize(attentions)) + attentions = attentions.permute(0, 2, 3, 1) + return self.activation(self.regression(attentions).squeeze(3)) + + +class NormalizedResidualBlock(nn.Module): + def __init__( + self, + layer: nn.Module, + embedding_dim: int, + dropout: float = 0.1, + ): + super().__init__() + self.embedding_dim = embedding_dim + + self.layer = layer + self.dropout_module = nn.Dropout( + dropout, + ) + self.layer_norm = ESM1bLayerNorm(self.embedding_dim) + + def forward(self, x, *args, **kwargs): + residual = x + x = self.layer_norm(x) + outputs = self.layer(x, *args, **kwargs) + if isinstance(outputs, tuple): + x, *out = outputs + else: + x = outputs + out = None + + x = self.dropout_module(x) + x = residual + x + + if out is not None: + return (x,) + tuple(out) + else: + return x + + +class FeedForwardNetwork(nn.Module): + def __init__( + self, + embedding_dim: int, + ffn_embedding_dim: int, + activation_dropout: float = 0.1, + max_tokens_per_msa: int = 2**14, + ): + super().__init__() + self.embedding_dim = embedding_dim + self.ffn_embedding_dim = ffn_embedding_dim + self.max_tokens_per_msa = max_tokens_per_msa + self.activation_fn = nn.GELU() + self.activation_dropout_module = nn.Dropout( + activation_dropout, + ) + self.fc1 = nn.Linear(embedding_dim, ffn_embedding_dim) + self.fc2 = nn.Linear(ffn_embedding_dim, embedding_dim) + + def forward(self, x): + x = self.activation_fn(self.fc1(x)) + x = self.activation_dropout_module(x) + x = self.fc2(x) + return x diff --git a/esm/esm/multihead_attention.py b/esm/esm/multihead_attention.py new file mode 100644 index 0000000000000000000000000000000000000000..d4362b331eddcccf061a939cb57b8aef7c3e56a5 --- /dev/null +++ b/esm/esm/multihead_attention.py @@ -0,0 +1,508 @@ +# Copyright (c) Facebook, Inc. and its affiliates. +# +# This source code is licensed under the MIT license found in the +# LICENSE file in the root directory of this source tree. + +import math +from typing import Dict, Optional, Tuple + +import torch +import torch.nn.functional as F +from torch import Tensor, nn +from torch.nn import Parameter +from esm.rotary_embedding import RotaryEmbedding + +import uuid + + +def utils_softmax(x, dim: int, onnx_trace: bool = False): + if onnx_trace: + return F.softmax(x.float(), dim=dim) + else: + return F.softmax(x, dim=dim, dtype=torch.float32) + + +class FairseqIncrementalState(object): + def __init__(self, *args, **kwargs): + super().__init__(*args, **kwargs) + self.init_incremental_state() + + def init_incremental_state(self): + self._incremental_state_id = str(uuid.uuid4()) + + def _get_full_incremental_state_key(self, key: str) -> str: + return "{}.{}".format(self._incremental_state_id, key) + + def get_incremental_state( + self, + incremental_state: Optional[Dict[str, Dict[str, Optional[Tensor]]]], + key: str, + ) -> Optional[Dict[str, Optional[Tensor]]]: + """Helper for getting incremental state for an nn.Module.""" + full_key = self._get_full_incremental_state_key(key) + if incremental_state is None or full_key not in incremental_state: + return None + return incremental_state[full_key] + + def set_incremental_state( + self, + incremental_state: Optional[Dict[str, Dict[str, Optional[Tensor]]]], + key: str, + value: Dict[str, Optional[Tensor]], + ) -> Optional[Dict[str, Dict[str, Optional[Tensor]]]]: + """Helper for setting incremental state for an nn.Module.""" + if incremental_state is not None: + full_key = self._get_full_incremental_state_key(key) + incremental_state[full_key] = value + return incremental_state + + +def with_incremental_state(cls): + cls.__bases__ = (FairseqIncrementalState,) + tuple( + b for b in cls.__bases__ if b != FairseqIncrementalState + ) + return cls + + +@with_incremental_state +class MultiheadAttention(nn.Module): + """Multi-headed attention. + + See "Attention Is All You Need" for more details. + """ + + def __init__( + self, + embed_dim, + num_heads, + kdim=None, + vdim=None, + dropout=0.0, + bias=True, + add_bias_kv: bool = False, + add_zero_attn: bool = False, + self_attention: bool = False, + encoder_decoder_attention: bool = False, + use_rotary_embeddings: bool = False, + ): + super().__init__() + self.embed_dim = embed_dim + self.kdim = kdim if kdim is not None else embed_dim + self.vdim = vdim if vdim is not None else embed_dim + self.qkv_same_dim = self.kdim == embed_dim and self.vdim == embed_dim + + self.num_heads = num_heads + self.dropout = dropout + self.head_dim = embed_dim // num_heads + assert ( + self.head_dim * num_heads == self.embed_dim + ), "embed_dim must be divisible by num_heads" + self.scaling = self.head_dim**-0.5 + + self.self_attention = self_attention + self.encoder_decoder_attention = encoder_decoder_attention + + assert not self.self_attention or self.qkv_same_dim, ( + "Self-attention requires query, key and " "value to be of the same size" + ) + + self.k_proj = nn.Linear(self.kdim, embed_dim, bias=bias) + self.v_proj = nn.Linear(self.vdim, embed_dim, bias=bias) + self.q_proj = nn.Linear(embed_dim, embed_dim, bias=bias) + + self.out_proj = nn.Linear(embed_dim, embed_dim, bias=bias) + + if add_bias_kv: + self.bias_k = Parameter(torch.Tensor(1, 1, embed_dim)) + self.bias_v = Parameter(torch.Tensor(1, 1, embed_dim)) + else: + self.bias_k = self.bias_v = None + + self.add_zero_attn = add_zero_attn + + self.reset_parameters() + + self.onnx_trace = False + self.rot_emb = None + if use_rotary_embeddings: + self.rot_emb = RotaryEmbedding(dim=self.head_dim) + + self.enable_torch_version = False + if hasattr(F, "multi_head_attention_forward"): + self.enable_torch_version = True + else: + self.enable_torch_version = False + + def prepare_for_onnx_export_(self): + self.onnx_trace = True + + def reset_parameters(self): + if self.qkv_same_dim: + # Empirically observed the convergence to be much better with + # the scaled initialization + nn.init.xavier_uniform_(self.k_proj.weight, gain=1 / math.sqrt(2)) + nn.init.xavier_uniform_(self.v_proj.weight, gain=1 / math.sqrt(2)) + nn.init.xavier_uniform_(self.q_proj.weight, gain=1 / math.sqrt(2)) + else: + nn.init.xavier_uniform_(self.k_proj.weight) + nn.init.xavier_uniform_(self.v_proj.weight) + nn.init.xavier_uniform_(self.q_proj.weight) + + nn.init.xavier_uniform_(self.out_proj.weight) + if self.out_proj.bias is not None: + nn.init.constant_(self.out_proj.bias, 0.0) + if self.bias_k is not None: + nn.init.xavier_normal_(self.bias_k) + if self.bias_v is not None: + nn.init.xavier_normal_(self.bias_v) + + def forward( + self, + query, + key: Optional[Tensor], + value: Optional[Tensor], + key_padding_mask: Optional[Tensor] = None, + incremental_state: Optional[Dict[str, Dict[str, Optional[Tensor]]]] = None, + need_weights: bool = True, + static_kv: bool = False, + attn_mask: Optional[Tensor] = None, + before_softmax: bool = False, + need_head_weights: bool = False, + ) -> Tuple[Tensor, Optional[Tensor]]: + """Input shape: Time x Batch x Channel + + Args: + key_padding_mask (ByteTensor, optional): mask to exclude + keys that are pads, of shape `(batch, src_len)`, where + padding elements are indicated by 1s. + need_weights (bool, optional): return the attention weights, + averaged over heads (default: False). + attn_mask (ByteTensor, optional): typically used to + implement causal attention, where the mask prevents the + attention from looking forward in time (default: None). + before_softmax (bool, optional): return the raw attention + weights and values before the attention softmax. + need_head_weights (bool, optional): return the attention + weights for each head. Implies *need_weights*. Default: + return the average attention weights over all heads. + """ + if need_head_weights: + need_weights = True + + tgt_len, bsz, embed_dim = query.size() + assert embed_dim == self.embed_dim + assert list(query.size()) == [tgt_len, bsz, embed_dim] + + if ( + not self.rot_emb + and self.enable_torch_version + and not self.onnx_trace + and incremental_state is None + and not static_kv + # A workaround for quantization to work. Otherwise JIT compilation + # treats bias in linear module as method. + and not torch.jit.is_scripting() + and not need_head_weights + ): + assert key is not None and value is not None + return F.multi_head_attention_forward( + query, + key, + value, + self.embed_dim, + self.num_heads, + torch.empty([0]), + torch.cat((self.q_proj.bias, self.k_proj.bias, self.v_proj.bias)), + self.bias_k, + self.bias_v, + self.add_zero_attn, + self.dropout, + self.out_proj.weight, + self.out_proj.bias, + self.training, + key_padding_mask, + need_weights, + attn_mask, + use_separate_proj_weight=True, + q_proj_weight=self.q_proj.weight, + k_proj_weight=self.k_proj.weight, + v_proj_weight=self.v_proj.weight, + ) + if incremental_state is not None: + saved_state = self._get_input_buffer(incremental_state) + if saved_state is not None and "prev_key" in saved_state: + # previous time steps are cached - no need to recompute + # key and value if they are static + if static_kv: + assert self.encoder_decoder_attention and not self.self_attention + key = value = None + else: + saved_state = None + + if self.self_attention: + q = self.q_proj(query) + k = self.k_proj(query) + v = self.v_proj(query) + elif self.encoder_decoder_attention: + # encoder-decoder attention + q = self.q_proj(query) + if key is None: + assert value is None + k = v = None + else: + k = self.k_proj(key) + v = self.v_proj(key) + + else: + assert key is not None and value is not None + q = self.q_proj(query) + k = self.k_proj(key) + v = self.v_proj(value) + q *= self.scaling + + if self.bias_k is not None: + assert self.bias_v is not None + k = torch.cat([k, self.bias_k.repeat(1, bsz, 1)]) + v = torch.cat([v, self.bias_v.repeat(1, bsz, 1)]) + if attn_mask is not None: + attn_mask = torch.cat( + [attn_mask, attn_mask.new_zeros(attn_mask.size(0), 1)], dim=1 + ) + if key_padding_mask is not None: + key_padding_mask = torch.cat( + [ + key_padding_mask, + key_padding_mask.new_zeros(key_padding_mask.size(0), 1), + ], + dim=1, + ) + + q = q.contiguous().view(tgt_len, bsz * self.num_heads, self.head_dim).transpose(0, 1) + if k is not None: + k = k.contiguous().view(-1, bsz * self.num_heads, self.head_dim).transpose(0, 1) + if v is not None: + v = v.contiguous().view(-1, bsz * self.num_heads, self.head_dim).transpose(0, 1) + + if saved_state is not None: + # saved states are stored with shape (bsz, num_heads, seq_len, head_dim) + if "prev_key" in saved_state: + _prev_key = saved_state["prev_key"] + assert _prev_key is not None + prev_key = _prev_key.view(bsz * self.num_heads, -1, self.head_dim) + if static_kv: + k = prev_key + else: + assert k is not None + k = torch.cat([prev_key, k], dim=1) + if "prev_value" in saved_state: + _prev_value = saved_state["prev_value"] + assert _prev_value is not None + prev_value = _prev_value.view(bsz * self.num_heads, -1, self.head_dim) + if static_kv: + v = prev_value + else: + assert v is not None + v = torch.cat([prev_value, v], dim=1) + prev_key_padding_mask: Optional[Tensor] = None + if "prev_key_padding_mask" in saved_state: + prev_key_padding_mask = saved_state["prev_key_padding_mask"] + assert k is not None and v is not None + key_padding_mask = MultiheadAttention._append_prev_key_padding_mask( + key_padding_mask=key_padding_mask, + prev_key_padding_mask=prev_key_padding_mask, + batch_size=bsz, + src_len=k.size(1), + static_kv=static_kv, + ) + + saved_state["prev_key"] = k.view(bsz, self.num_heads, -1, self.head_dim) + saved_state["prev_value"] = v.view(bsz, self.num_heads, -1, self.head_dim) + saved_state["prev_key_padding_mask"] = key_padding_mask + # In this branch incremental_state is never None + assert incremental_state is not None + incremental_state = self._set_input_buffer(incremental_state, saved_state) + assert k is not None + src_len = k.size(1) + + # This is part of a workaround to get around fork/join parallelism + # not supporting Optional types. + if key_padding_mask is not None and key_padding_mask.dim() == 0: + key_padding_mask = None + + if key_padding_mask is not None: + assert key_padding_mask.size(0) == bsz + assert key_padding_mask.size(1) == src_len + + if self.add_zero_attn: + assert v is not None + src_len += 1 + k = torch.cat([k, k.new_zeros((k.size(0), 1) + k.size()[2:])], dim=1) + v = torch.cat([v, v.new_zeros((v.size(0), 1) + v.size()[2:])], dim=1) + if attn_mask is not None: + attn_mask = torch.cat( + [attn_mask, attn_mask.new_zeros(attn_mask.size(0), 1)], dim=1 + ) + if key_padding_mask is not None: + key_padding_mask = torch.cat( + [ + key_padding_mask, + torch.zeros(key_padding_mask.size(0), 1).type_as(key_padding_mask), + ], + dim=1, + ) + + if self.rot_emb: + q, k = self.rot_emb(q, k) + + attn_weights = torch.bmm(q, k.transpose(1, 2)) + attn_weights = MultiheadAttention.apply_sparse_mask(attn_weights, tgt_len, src_len, bsz) + + assert list(attn_weights.size()) == [bsz * self.num_heads, tgt_len, src_len] + + if attn_mask is not None: + attn_mask = attn_mask.unsqueeze(0) + if self.onnx_trace: + attn_mask = attn_mask.repeat(attn_weights.size(0), 1, 1) + attn_weights += attn_mask + + if key_padding_mask is not None: + # don't attend to padding symbols + attn_weights = attn_weights.view(bsz, self.num_heads, tgt_len, src_len) + attn_weights = attn_weights.masked_fill( + key_padding_mask.unsqueeze(1).unsqueeze(2).to(torch.bool), float("-inf") + ) + attn_weights = attn_weights.view(bsz * self.num_heads, tgt_len, src_len) + + if before_softmax: + return attn_weights, v + + attn_weights_float = utils_softmax(attn_weights, dim=-1, onnx_trace=self.onnx_trace) + attn_weights = attn_weights_float.type_as(attn_weights) + attn_probs = F.dropout( + attn_weights_float.type_as(attn_weights), + p=self.dropout, + training=self.training, + ) + assert v is not None + attn = torch.bmm(attn_probs, v) + assert list(attn.size()) == [bsz * self.num_heads, tgt_len, self.head_dim] + if self.onnx_trace and attn.size(1) == 1: + # when ONNX tracing a single decoder step (sequence length == 1) + # the transpose is a no-op copy before view, thus unnecessary + attn = attn.contiguous().view(tgt_len, bsz, embed_dim) + else: + attn = attn.transpose(0, 1).contiguous().view(tgt_len, bsz, embed_dim) + attn = self.out_proj(attn) + attn_weights: Optional[Tensor] = None + if need_weights: + attn_weights = attn_weights_float.view( + bsz, self.num_heads, tgt_len, src_len + ).type_as(attn).transpose(1, 0) + if not need_head_weights: + # average attention weights over heads + attn_weights = attn_weights.mean(dim=0) + + return attn, attn_weights + + @staticmethod + def _append_prev_key_padding_mask( + key_padding_mask: Optional[Tensor], + prev_key_padding_mask: Optional[Tensor], + batch_size: int, + src_len: int, + static_kv: bool, + ) -> Optional[Tensor]: + # saved key padding masks have shape (bsz, seq_len) + if prev_key_padding_mask is not None and static_kv: + new_key_padding_mask = prev_key_padding_mask + elif prev_key_padding_mask is not None and key_padding_mask is not None: + new_key_padding_mask = torch.cat( + [prev_key_padding_mask.float(), key_padding_mask.float()], dim=1 + ) + # During incremental decoding, as the padding token enters and + # leaves the frame, there will be a time when prev or current + # is None + elif prev_key_padding_mask is not None: + filler = torch.zeros( + (batch_size, src_len - prev_key_padding_mask.size(1)), + device=prev_key_padding_mask.device, + ) + new_key_padding_mask = torch.cat( + [prev_key_padding_mask.float(), filler.float()], dim=1 + ) + elif key_padding_mask is not None: + filler = torch.zeros( + (batch_size, src_len - key_padding_mask.size(1)), + device=key_padding_mask.device, + ) + new_key_padding_mask = torch.cat([filler.float(), key_padding_mask.float()], dim=1) + else: + new_key_padding_mask = prev_key_padding_mask + return new_key_padding_mask + + @torch.jit.export + def reorder_incremental_state( + self, incremental_state: Dict[str, Dict[str, Optional[Tensor]]], new_order: Tensor + ): + """Reorder buffered internal state (for incremental generation).""" + input_buffer = self._get_input_buffer(incremental_state) + if input_buffer is not None: + for k in input_buffer.keys(): + input_buffer_k = input_buffer[k] + if input_buffer_k is not None: + if self.encoder_decoder_attention and input_buffer_k.size(0) == new_order.size( + 0 + ): + break + input_buffer[k] = input_buffer_k.index_select(0, new_order) + incremental_state = self._set_input_buffer(incremental_state, input_buffer) + return incremental_state + + def _get_input_buffer( + self, incremental_state: Optional[Dict[str, Dict[str, Optional[Tensor]]]] + ) -> Dict[str, Optional[Tensor]]: + result = self.get_incremental_state(incremental_state, "attn_state") + if result is not None: + return result + else: + empty_result: Dict[str, Optional[Tensor]] = {} + return empty_result + + def _set_input_buffer( + self, + incremental_state: Dict[str, Dict[str, Optional[Tensor]]], + buffer: Dict[str, Optional[Tensor]], + ): + return self.set_incremental_state(incremental_state, "attn_state", buffer) + + def apply_sparse_mask(attn_weights, tgt_len: int, src_len: int, bsz: int): + return attn_weights + + def upgrade_state_dict_named(self, state_dict, name): + prefix = name + "." if name != "" else "" + items_to_add = {} + keys_to_remove = [] + for k in state_dict.keys(): + if k.endswith(prefix + "in_proj_weight"): + # in_proj_weight used to be q + k + v with same dimensions + dim = int(state_dict[k].shape[0] / 3) + items_to_add[prefix + "q_proj.weight"] = state_dict[k][:dim] + items_to_add[prefix + "k_proj.weight"] = state_dict[k][dim : 2 * dim] + items_to_add[prefix + "v_proj.weight"] = state_dict[k][2 * dim :] + + keys_to_remove.append(k) + + k_bias = prefix + "in_proj_bias" + if k_bias in state_dict.keys(): + dim = int(state_dict[k].shape[0] / 3) + items_to_add[prefix + "q_proj.bias"] = state_dict[k_bias][:dim] + items_to_add[prefix + "k_proj.bias"] = state_dict[k_bias][dim : 2 * dim] + items_to_add[prefix + "v_proj.bias"] = state_dict[k_bias][2 * dim :] + + keys_to_remove.append(prefix + "in_proj_bias") + + for k in keys_to_remove: + del state_dict[k] + + for key, value in items_to_add.items(): + state_dict[key] = value diff --git a/esm/esm/pretrained.py b/esm/esm/pretrained.py new file mode 100644 index 0000000000000000000000000000000000000000..360496a7970db644e4a291a03c0023d0fece5b1b --- /dev/null +++ b/esm/esm/pretrained.py @@ -0,0 +1,397 @@ +# Copyright (c) Facebook, Inc. and its affiliates. +# +# This source code is licensed under the MIT license found in the +# LICENSE file in the root directory of this source tree. + +import re +import urllib +import warnings +from argparse import Namespace +from pathlib import Path + +import torch + +import esm +from esm.model.esm2 import ESM2 + + +def _has_regression_weights(model_name): + """Return whether we expect / require regression weights; + Right now that is all models except ESM-1v and ESM-IF""" + return not ("esm1v" in model_name or "esm_if" in model_name) + + +def load_model_and_alphabet(model_name): + if model_name.endswith(".pt"): # treat as filepath + return load_model_and_alphabet_local(model_name) + else: + return load_model_and_alphabet_hub(model_name) + + +def load_hub_workaround(url): + try: + data = torch.hub.load_state_dict_from_url(url, progress=False, map_location="cpu") + except RuntimeError: + # Pytorch version issue - see https://github.com/pytorch/pytorch/issues/43106 + fn = Path(url).name + data = torch.load( + f"{torch.hub.get_dir()}/checkpoints/{fn}", + map_location="cpu", + ) + except urllib.error.HTTPError as e: + raise Exception(f"Could not load {url}, check if you specified a correct model name?") + return data + + +def load_regression_hub(model_name): + url = f"https://dl.fbaipublicfiles.com/fair-esm/regression/{model_name}-contact-regression.pt" + regression_data = load_hub_workaround(url) + return regression_data + + +def _download_model_and_regression_data(model_name): + url = f"https://dl.fbaipublicfiles.com/fair-esm/models/{model_name}.pt" + model_data = load_hub_workaround(url) + if _has_regression_weights(model_name): + regression_data = load_regression_hub(model_name) + else: + regression_data = None + return model_data, regression_data + + +def load_model_and_alphabet_hub(model_name): + model_data, regression_data = _download_model_and_regression_data(model_name) + return load_model_and_alphabet_core(model_name, model_data, regression_data) + + +def load_model_and_alphabet_local(model_location): + """Load from local path. The regression weights need to be co-located""" + model_location = Path(model_location) + model_data = torch.load(str(model_location), map_location="cpu") + model_name = model_location.stem + if _has_regression_weights(model_name): + regression_location = str(model_location.with_suffix("")) + "-contact-regression.pt" + regression_data = torch.load(regression_location, map_location="cpu") + else: + regression_data = None + return load_model_and_alphabet_core(model_name, model_data, regression_data) + + +def has_emb_layer_norm_before(model_state): + """Determine whether layer norm needs to be applied before the encoder""" + return any(k.startswith("emb_layer_norm_before") for k, param in model_state.items()) + + +def _load_model_and_alphabet_core_v1(model_data): + import esm # since esm.inverse_folding is imported below, you actually have to re-import esm here + + alphabet = esm.Alphabet.from_architecture(model_data["args"].arch) + + if model_data["args"].arch == "roberta_large": + # upgrade state dict + pra = lambda s: "".join(s.split("encoder_")[1:] if "encoder" in s else s) + prs1 = lambda s: "".join(s.split("encoder.")[1:] if "encoder" in s else s) + prs2 = lambda s: "".join( + s.split("sentence_encoder.")[1:] if "sentence_encoder" in s else s + ) + model_args = {pra(arg[0]): arg[1] for arg in vars(model_data["args"]).items()} + model_state = {prs1(prs2(arg[0])): arg[1] for arg in model_data["model"].items()} + model_state["embed_tokens.weight"][alphabet.mask_idx].zero_() # For token drop + model_args["emb_layer_norm_before"] = has_emb_layer_norm_before(model_state) + model_type = esm.ProteinBertModel + + elif model_data["args"].arch == "protein_bert_base": + + # upgrade state dict + pra = lambda s: "".join(s.split("decoder_")[1:] if "decoder" in s else s) + prs = lambda s: "".join(s.split("decoder.")[1:] if "decoder" in s else s) + model_args = {pra(arg[0]): arg[1] for arg in vars(model_data["args"]).items()} + model_state = {prs(arg[0]): arg[1] for arg in model_data["model"].items()} + model_type = esm.ProteinBertModel + elif model_data["args"].arch == "msa_transformer": + + # upgrade state dict + pra = lambda s: "".join(s.split("encoder_")[1:] if "encoder" in s else s) + prs1 = lambda s: "".join(s.split("encoder.")[1:] if "encoder" in s else s) + prs2 = lambda s: "".join( + s.split("sentence_encoder.")[1:] if "sentence_encoder" in s else s + ) + prs3 = lambda s: s.replace("row", "column") if "row" in s else s.replace("column", "row") + model_args = {pra(arg[0]): arg[1] for arg in vars(model_data["args"]).items()} + model_state = {prs1(prs2(prs3(arg[0]))): arg[1] for arg in model_data["model"].items()} + if model_args.get("embed_positions_msa", False): + emb_dim = model_state["msa_position_embedding"].size(-1) + model_args["embed_positions_msa_dim"] = emb_dim # initial release, bug: emb_dim==1 + + model_type = esm.MSATransformer + + elif "invariant_gvp" in model_data["args"].arch: + import esm.inverse_folding + + model_type = esm.inverse_folding.gvp_transformer.GVPTransformerModel + model_args = vars(model_data["args"]) # convert Namespace -> dict + + def update_name(s): + # Map the module names in checkpoints trained with internal code to + # the updated module names in open source code + s = s.replace("W_v", "embed_graph.embed_node") + s = s.replace("W_e", "embed_graph.embed_edge") + s = s.replace("embed_scores.0", "embed_confidence") + s = s.replace("embed_score.", "embed_graph.embed_confidence.") + s = s.replace("seq_logits_projection.", "") + s = s.replace("embed_ingraham_features", "embed_dihedrals") + s = s.replace("embed_gvp_in_local_frame.0", "embed_gvp_output") + s = s.replace("embed_features_in_local_frame.0", "embed_gvp_input_features") + return s + + model_state = { + update_name(sname): svalue + for sname, svalue in model_data["model"].items() + if "version" not in sname + } + + else: + raise ValueError("Unknown architecture selected") + + model = model_type( + Namespace(**model_args), + alphabet, + ) + + return model, alphabet, model_state + + +def _load_model_and_alphabet_core_v2(model_data): + def upgrade_state_dict(state_dict): + """Removes prefixes 'model.encoder.sentence_encoder.' and 'model.encoder.'.""" + prefixes = ["encoder.sentence_encoder.", "encoder."] + pattern = re.compile("^" + "|".join(prefixes)) + state_dict = {pattern.sub("", name): param for name, param in state_dict.items()} + return state_dict + + cfg = model_data["cfg"]["model"] + state_dict = model_data["model"] + state_dict = upgrade_state_dict(state_dict) + alphabet = esm.data.Alphabet.from_architecture("ESM-1b") + model = ESM2( + num_layers=cfg.encoder_layers, + embed_dim=cfg.encoder_embed_dim, + attention_heads=cfg.encoder_attention_heads, + alphabet=alphabet, + token_dropout=cfg.token_dropout, + ) + return model, alphabet, state_dict + + +def load_model_and_alphabet_core(model_name, model_data, regression_data=None): + if regression_data is not None: + model_data["model"].update(regression_data["model"]) + + if model_name.startswith("esm2"): + model, alphabet, model_state = _load_model_and_alphabet_core_v2(model_data) + else: + model, alphabet, model_state = _load_model_and_alphabet_core_v1(model_data) + + expected_keys = set(model.state_dict().keys()) + found_keys = set(model_state.keys()) + + if regression_data is None: + expected_missing = {"contact_head.regression.weight", "contact_head.regression.bias"} + error_msgs = [] + missing = (expected_keys - found_keys) - expected_missing + if missing: + error_msgs.append(f"Missing key(s) in state_dict: {missing}.") + unexpected = found_keys - expected_keys + if unexpected: + error_msgs.append(f"Unexpected key(s) in state_dict: {unexpected}.") + + if error_msgs: + raise RuntimeError( + "Error(s) in loading state_dict for {}:\n\t{}".format( + model.__class__.__name__, "\n\t".join(error_msgs) + ) + ) + if expected_missing - found_keys: + warnings.warn( + "Regression weights not found, predicting contacts will not produce correct results." + ) + + model.load_state_dict(model_state, strict=regression_data is not None) + + return model, alphabet + + +def esm1_t34_670M_UR50S(): + """34 layer transformer model with 670M params, trained on Uniref50 Sparse. + + Returns a tuple of (Model, Alphabet). + """ + return load_model_and_alphabet_hub("esm1_t34_670M_UR50S") + + +def esm1_t34_670M_UR50D(): + """34 layer transformer model with 670M params, trained on Uniref50 Dense. + + Returns a tuple of (Model, Alphabet). + """ + return load_model_and_alphabet_hub("esm1_t34_670M_UR50D") + + +def esm1_t34_670M_UR100(): + """34 layer transformer model with 670M params, trained on Uniref100. + + Returns a tuple of (Model, Alphabet). + """ + return load_model_and_alphabet_hub("esm1_t34_670M_UR100") + + +def esm1_t12_85M_UR50S(): + """12 layer transformer model with 85M params, trained on Uniref50 Sparse. + + Returns a tuple of (Model, Alphabet). + """ + return load_model_and_alphabet_hub("esm1_t12_85M_UR50S") + + +def esm1_t6_43M_UR50S(): + """6 layer transformer model with 43M params, trained on Uniref50 Sparse. + + Returns a tuple of (Model, Alphabet). + """ + return load_model_and_alphabet_hub("esm1_t6_43M_UR50S") + + +def esm1b_t33_650M_UR50S(): + """33 layer transformer model with 650M params, trained on Uniref50 Sparse. + This is our best performing model, which will be described in a future publication. + + Returns a tuple of (Model, Alphabet). + """ + return load_model_and_alphabet_hub("esm1b_t33_650M_UR50S") + + +def esm_msa1_t12_100M_UR50S(): + warnings.warn( + "This model had a minor bug in the positional embeddings, " + "please use ESM-MSA-1b: esm.pretrained.esm_msa1b_t12_100M_UR50S()", + ) + return load_model_and_alphabet_hub("esm_msa1_t12_100M_UR50S") + + +def esm_msa1b_t12_100M_UR50S(): + return load_model_and_alphabet_hub("esm_msa1b_t12_100M_UR50S") + + +def esm1v_t33_650M_UR90S(): + """33 layer transformer model with 650M params, trained on Uniref90. + This is model 1 of a 5 model ensemble. + + Returns a tuple of (Model, Alphabet). + """ + return load_model_and_alphabet_hub("esm1v_t33_650M_UR90S_1") + + +def esm1v_t33_650M_UR90S_1(): + """33 layer transformer model with 650M params, trained on Uniref90. + This is model 1 of a 5 model ensemble. + + Returns a tuple of (Model, Alphabet). + """ + return load_model_and_alphabet_hub("esm1v_t33_650M_UR90S_1") + + +def esm1v_t33_650M_UR90S_2(): + """33 layer transformer model with 650M params, trained on Uniref90. + This is model 2 of a 5 model ensemble. + + Returns a tuple of (Model, Alphabet). + """ + return load_model_and_alphabet_hub("esm1v_t33_650M_UR90S_2") + + +def esm1v_t33_650M_UR90S_3(): + """33 layer transformer model with 650M params, trained on Uniref90. + This is model 3 of a 5 model ensemble. + + Returns a tuple of (Model, Alphabet). + """ + return load_model_and_alphabet_hub("esm1v_t33_650M_UR90S_3") + + +def esm1v_t33_650M_UR90S_4(): + """33 layer transformer model with 650M params, trained on Uniref90. + This is model 4 of a 5 model ensemble. + + Returns a tuple of (Model, Alphabet). + """ + return load_model_and_alphabet_hub("esm1v_t33_650M_UR90S_4") + + +def esm1v_t33_650M_UR90S_5(): + """33 layer transformer model with 650M params, trained on Uniref90. + This is model 5 of a 5 model ensemble. + + Returns a tuple of (Model, Alphabet). + """ + return load_model_and_alphabet_hub("esm1v_t33_650M_UR90S_5") + + +def esm_if1_gvp4_t16_142M_UR50(): + """Inverse folding model with 142M params, with 4 GVP-GNN layers, 8 + Transformer encoder layers, and 8 Transformer decoder layers, trained on + CATH structures and 12 million alphafold2 predicted structures from UniRef50 + sequences. + + Returns a tuple of (Model, Alphabet). + """ + return load_model_and_alphabet_hub("esm_if1_gvp4_t16_142M_UR50") + + +def esm2_t6_8M_UR50D(): + """6 layer ESM-2 model with 8M params, trained on UniRef50. + + Returns a tuple of (Model, Alphabet). + """ + return load_model_and_alphabet_hub("esm2_t6_8M_UR50D") + + +def esm2_t12_35M_UR50D(): + """12 layer ESM-2 model with 35M params, trained on UniRef50. + + Returns a tuple of (Model, Alphabet). + """ + return load_model_and_alphabet_hub("esm2_t12_35M_UR50D") + + +def esm2_t30_150M_UR50D(): + """30 layer ESM-2 model with 150M params, trained on UniRef50. + + Returns a tuple of (Model, Alphabet). + """ + return load_model_and_alphabet_hub("esm2_t30_150M_UR50D") + + +def esm2_t33_650M_UR50D(): + """33 layer ESM-2 model with 650M params, trained on UniRef50. + + Returns a tuple of (Model, Alphabet). + """ + return load_model_and_alphabet_hub("esm2_t33_650M_UR50D") + + +def esm2_t36_3B_UR50D(): + """36 layer ESM-2 model with 3B params, trained on UniRef50. + + Returns a tuple of (Model, Alphabet). + """ + return load_model_and_alphabet_hub("esm2_t36_3B_UR50D") + + +def esm2_t48_15B_UR50D(): + """48 layer ESM-2 model with 15B params, trained on UniRef50. + If you have OOM while loading this model, please refer to README + on how to employ FSDP and ZeRO CPU offloading + + Returns a tuple of (Model, Alphabet). + """ + return load_model_and_alphabet_hub("esm2_t48_15B_UR50D") diff --git a/esm/esm/rotary_embedding.py b/esm/esm/rotary_embedding.py new file mode 100644 index 0000000000000000000000000000000000000000..e862196192ae30e47e6d2e0404357920338c04e9 --- /dev/null +++ b/esm/esm/rotary_embedding.py @@ -0,0 +1,69 @@ +# Copyright (c) Facebook, Inc. and its affiliates. +# +# This source code is licensed under the MIT license found in the +# LICENSE file in the root directory of this source tree. + +from typing import Tuple + +import torch + + +def rotate_half(x): + x1, x2 = x.chunk(2, dim=-1) + return torch.cat((-x2, x1), dim=-1) + + +def apply_rotary_pos_emb(x, cos, sin): + cos = cos[:, : x.shape[-2], :] + sin = sin[:, : x.shape[-2], :] + + return (x * cos) + (rotate_half(x) * sin) + + +class RotaryEmbedding(torch.nn.Module): + """ + The rotary position embeddings from RoFormer_ (Su et. al). + A crucial insight from the method is that the query and keys are + transformed by rotation matrices which depend on the relative positions. + Other implementations are available in the Rotary Transformer repo_ and in + GPT-NeoX_, GPT-NeoX was an inspiration + .. _RoFormer: https://arxiv.org/abs/2104.09864 + .. _repo: https://github.com/ZhuiyiTechnology/roformer + .. _GPT-NeoX: https://github.com/EleutherAI/gpt-neox + .. warning: Please note that this embedding is not registered on purpose, as it is transformative + (it does not create the embedding dimension) and will likely be picked up (imported) on a ad-hoc basis + """ + + def __init__(self, dim: int, *_, **__): + super().__init__() + # Generate and save the inverse frequency buffer (non trainable) + inv_freq = 1.0 / (10000 ** (torch.arange(0, dim, 2).float() / dim)) + self.register_buffer("inv_freq", inv_freq) + + self._seq_len_cached = None + self._cos_cached = None + self._sin_cached = None + + def _update_cos_sin_tables(self, x, seq_dimension=1): + seq_len = x.shape[seq_dimension] + + # Reset the tables if the sequence length has changed, + # or if we're on a new device (possibly due to tracing for instance) + if seq_len != self._seq_len_cached or self._cos_cached.device != x.device: + self._seq_len_cached = seq_len + t = torch.arange(x.shape[seq_dimension], device=x.device).type_as(self.inv_freq) + freqs = torch.einsum("i,j->ij", t, self.inv_freq) + emb = torch.cat((freqs, freqs), dim=-1).to(x.device) + + self._cos_cached = emb.cos()[None, :, :] + self._sin_cached = emb.sin()[None, :, :] + + return self._cos_cached, self._sin_cached + + def forward(self, q: torch.Tensor, k: torch.Tensor) -> Tuple[torch.Tensor, torch.Tensor]: + self._cos_cached, self._sin_cached = self._update_cos_sin_tables(k, seq_dimension=-2) + + return ( + apply_rotary_pos_emb(q, self._cos_cached, self._sin_cached), + apply_rotary_pos_emb(k, self._cos_cached, self._sin_cached), + ) diff --git a/esm/esm/version.py b/esm/esm/version.py new file mode 100644 index 0000000000000000000000000000000000000000..201c6a6b47375952380733ed928c09b83647043a --- /dev/null +++ b/esm/esm/version.py @@ -0,0 +1,6 @@ +# Copyright (c) Facebook, Inc. and its affiliates. +# +# This source code is licensed under the MIT license found in the +# LICENSE file in the root directory of this source tree. + +version = "1.0.2" diff --git a/esm/scripts/extract.py b/esm/scripts/extract.py new file mode 100644 index 0000000000000000000000000000000000000000..0f3290d6042648a18673012a361f4cca77cf76ac --- /dev/null +++ b/esm/scripts/extract.py @@ -0,0 +1,142 @@ +#!/usr/bin/env python3 -u +# Copyright (c) Facebook, Inc. and its affiliates. +# +# This source code is licensed under the MIT license found in the +# LICENSE file in the root directory of this source tree. + +import argparse +import pathlib +import sys +print("using", sys.executable) + +sys.path.insert( 0,"/home/user/.local/lib/python3.8/site-packages") +sys.path.insert( 0,"/home/user/app/esm/") +import os + +import torch + +from esm import Alphabet, FastaBatchedDataset, ProteinBertModel, pretrained, MSATransformer + + +def create_parser(): + parser = argparse.ArgumentParser( + description="Extract per-token representations and model outputs for sequences in a FASTA file" # noqa + ) + + parser.add_argument( + "model_location", + type=str, + help="PyTorch model file OR name of pretrained model to download (see README for models)", + ) + parser.add_argument( + "fasta_file", + type=pathlib.Path, + help="FASTA file on which to extract representations", + ) + parser.add_argument( + "output_dir", + type=pathlib.Path, + help="output directory for extracted representations", + ) + + parser.add_argument("--toks_per_batch", type=int, default=4096, help="maximum batch size") + parser.add_argument( + "--repr_layers", + type=int, + default=[-1], + nargs="+", + help="layers indices from which to extract representations (0 to num_layers, inclusive)", + ) + parser.add_argument( + "--include", + type=str, + nargs="+", + choices=["mean", "per_tok", "bos", "contacts"], + help="specify which representations to return", + required=True, + ) + parser.add_argument( + "--truncation_seq_length", + type=int, + default=1022, + help="truncate sequences longer than the given value", + ) + + parser.add_argument("--nogpu", action="store_true", help="Do not use GPU even if available") + return parser + + +def main(args): + model, alphabet = pretrained.load_model_and_alphabet(args.model_location) + model.eval() + if isinstance(model, MSATransformer): + raise ValueError( + "This script currently does not handle models with MSA input (MSA Transformer)." + ) + if torch.cuda.is_available() and not args.nogpu: + model = model.cuda() + print("Transferred model to GPU") + + dataset = FastaBatchedDataset.from_file(args.fasta_file) + batches = dataset.get_batch_indices(args.toks_per_batch, extra_toks_per_seq=1) + data_loader = torch.utils.data.DataLoader( + dataset, collate_fn=alphabet.get_batch_converter(args.truncation_seq_length), batch_sampler=batches + ) + print(f"Read {args.fasta_file} with {len(dataset)} sequences") + + args.output_dir.mkdir(parents=True, exist_ok=True) + return_contacts = "contacts" in args.include + + assert all(-(model.num_layers + 1) <= i <= model.num_layers for i in args.repr_layers) + repr_layers = [(i + model.num_layers + 1) % (model.num_layers + 1) for i in args.repr_layers] + + with torch.no_grad(): + for batch_idx, (labels, strs, toks) in enumerate(data_loader): + print( + f"Processing {batch_idx + 1} of {len(batches)} batches ({toks.size(0)} sequences)" + ) + if torch.cuda.is_available() and not args.nogpu: + toks = toks.to(device="cuda", non_blocking=True) + + out = model(toks, repr_layers=repr_layers, return_contacts=return_contacts) + + logits = out["logits"].to(device="cpu") + representations = { + layer: t.to(device="cpu") for layer, t in out["representations"].items() + } + if return_contacts: + contacts = out["contacts"].to(device="cpu") + + for i, label in enumerate(labels): + args.output_file = args.output_dir / f"{label}.pt" + args.output_file.parent.mkdir(parents=True, exist_ok=True) + result = {"label": label} + # Call clone on tensors to ensure tensors are not views into a larger representation + # See https://github.com/pytorch/pytorch/issues/1995 + if "per_tok" in args.include: + result["representations"] = { + layer: t[i, 1 : len(strs[i]) + 1].clone() + for layer, t in representations.items() + } + if "mean" in args.include: + result["mean_representations"] = { + layer: t[i, 1 : len(strs[i]) + 1].mean(0).clone() + for layer, t in representations.items() + } + if "bos" in args.include: + result["bos_representations"] = { + layer: t[i, 0].clone() for layer, t in representations.items() + } + if return_contacts: + result["contacts"] = contacts[i, : len(strs[i]), : len(strs[i])].clone() + + torch.save( + result, + args.output_file, + ) + + +if __name__ == "__main__": + parser = create_parser() + args = parser.parse_args() + main(args) diff --git a/evaluate.py b/evaluate.py new file mode 100644 index 0000000000000000000000000000000000000000..328394c6f6c4ce7057557abdbde70a135801d324 --- /dev/null +++ b/evaluate.py @@ -0,0 +1,534 @@ +import copy +import os +import torch +import time +from argparse import ArgumentParser, Namespace, FileType +from datetime import datetime +from functools import partial +import numpy as np +import wandb +from biopandas.pdb import PandasPdb +from rdkit import RDLogger +from torch_geometric.loader import DataLoader + +from datasets.pdbbind import PDBBind, read_mol +from utils.diffusion_utils import t_to_sigma as t_to_sigma_compl, get_t_schedule +from utils.sampling import randomize_position, sampling +from utils.utils import get_model, get_symmetry_rmsd, remove_all_hs, read_strings_from_txt, ExponentialMovingAverage +from utils.visualise import PDBFile +from tqdm import tqdm + +RDLogger.DisableLog('rdApp.*') +import yaml + +cache_name = datetime.now().strftime('date%d-%m_time%H-%M-%S.%f') +parser = ArgumentParser() +parser.add_argument('--config', type=FileType(mode='r'), default=None) +parser.add_argument('--model_dir', type=str, default='workdir', help='Path to folder with trained score model and hyperparameters') +parser.add_argument('--ckpt', type=str, default='best_model.pt', help='Checkpoint to use inside the folder') +parser.add_argument('--confidence_model_dir', type=str, default=None, help='Path to folder with trained confidence model and hyperparameters') +parser.add_argument('--confidence_ckpt', type=str, default='best_model.pt', help='Checkpoint to use inside the folder') +parser.add_argument('--affinity_model_dir', type=str, default=None, help='Path to folder with trained affinity model and hyperparameters') +parser.add_argument('--affinity_ckpt', type=str, default='best_model.pt', help='Checkpoint to use inside the folder') +parser.add_argument('--num_cpu', type=int, default=None, help='if this is a number instead of none, the max number of cpus used by torch will be set to this.') +parser.add_argument('--run_name', type=str, default='test', help='') +parser.add_argument('--project', type=str, default='ligbind_inf', help='') +parser.add_argument('--out_dir', type=str, default=None, help='Where to save results to') +parser.add_argument('--batch_size', type=int, default=10, help='Number of poses to sample in parallel') +parser.add_argument('--cache_path', type=str, default='data/cacheNew', help='Folder from where to load/restore cached dataset') +parser.add_argument('--data_dir', type=str, default='data/PDBBind_processed/', help='Folder containing original structures') +parser.add_argument('--split_path', type=str, default='data/splits/timesplit_no_lig_overlap_val', help='Path of file defining the split') +parser.add_argument('--no_model', action='store_true', default=False, help='Whether to return seed conformer without running model') +parser.add_argument('--no_random', action='store_true', default=False, help='Whether to add randomness in diffusion steps') +parser.add_argument('--no_final_step_noise', action='store_true', default=False, help='Whether to add noise after the final step') +parser.add_argument('--ode', action='store_true', default=False, help='Whether to run the probability flow ODE') +parser.add_argument('--wandb', action='store_true', default=False, help='') +parser.add_argument('--inference_steps', type=int, default=20, help='Number of denoising steps') +parser.add_argument('--limit_complexes', type=int, default=0, help='Limit to the number of complexes') +parser.add_argument('--num_workers', type=int, default=1, help='Number of workers for dataset creation') +parser.add_argument('--tqdm', action='store_true', default=False, help='Whether to show progress bar') +parser.add_argument('--save_visualisation', action='store_true', default=False, help='Whether to save visualizations') +parser.add_argument('--samples_per_complex', type=int, default=1, help='Number of poses to sample for each complex') +parser.add_argument('--actual_steps', type=int, default=None, help='') +args = parser.parse_args() + +if args.config: + config_dict = yaml.load(args.config, Loader=yaml.FullLoader) + arg_dict = args.__dict__ + for key, value in config_dict.items(): + if isinstance(value, list): + for v in value: + arg_dict[key].append(v) + else: + arg_dict[key] = value + +if args.out_dir is None: args.out_dir = f'inference_out_dir_not_specified/{args.run_name}' +os.makedirs(args.out_dir, exist_ok=True) +with open(f'{args.model_dir}/model_parameters.yml') as f: + score_model_args = Namespace(**yaml.full_load(f)) + + +if args.confidence_model_dir is not None: + with open(f'{args.confidence_model_dir}/model_parameters.yml') as f: + confidence_args = Namespace(**yaml.full_load(f)) + if not os.path.exists(confidence_args.original_model_dir): + print("Path does not exist: ", confidence_args.original_model_dir) + confidence_args.original_model_dir = os.path.join(*confidence_args.original_model_dir.split('/')[-2:]) + print('instead trying path: ', confidence_args.original_model_dir) + +device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') +test_dataset = PDBBind(transform=None, root=args.data_dir, limit_complexes=args.limit_complexes, + receptor_radius=score_model_args.receptor_radius, + cache_path=args.cache_path, split_path=args.split_path, + remove_hs=score_model_args.remove_hs, max_lig_size=None, + c_alpha_max_neighbors=score_model_args.c_alpha_max_neighbors, + matching=not score_model_args.no_torsion, keep_original=True, + popsize=score_model_args.matching_popsize, + maxiter=score_model_args.matching_maxiter, + all_atoms=score_model_args.all_atoms, + atom_radius=score_model_args.atom_radius, + atom_max_neighbors=score_model_args.atom_max_neighbors, + esm_embeddings_path=score_model_args.esm_embeddings_path, + require_ligand=True, + num_workers=args.num_workers) +test_loader = DataLoader(dataset=test_dataset, batch_size=1, shuffle=False) + +if args.confidence_model_dir is not None: + if not (confidence_args.use_original_model_cache or confidence_args.transfer_weights): + # if the confidence model uses the same type of data as the original model then we do not need this dataset and can just use the complexes + print('HAPPENING | confidence model uses different type of graphs than the score model. Loading (or creating if not existing) the data for the confidence model now.') + confidence_test_dataset = PDBBind(transform=None, root=args.data_dir, limit_complexes=args.limit_complexes, + receptor_radius=confidence_args.receptor_radius, + cache_path=args.cache_path, split_path=args.split_path, + remove_hs=confidence_args.remove_hs, max_lig_size=None, c_alpha_max_neighbors=confidence_args.c_alpha_max_neighbors, + matching=not confidence_args.no_torsion, keep_original=True, + popsize=confidence_args.matching_popsize, + maxiter=confidence_args.matching_maxiter, + all_atoms=confidence_args.all_atoms, + atom_radius=confidence_args.atom_radius, + atom_max_neighbors=confidence_args.atom_max_neighbors, + esm_embeddings_path= confidence_args.esm_embeddings_path, require_ligand=True, + num_workers=args.num_workers) + confidence_complex_dict = {d.name: d for d in confidence_test_dataset} + +t_to_sigma = partial(t_to_sigma_compl, args=score_model_args) + +if not args.no_model: + model = get_model(score_model_args, device, t_to_sigma=t_to_sigma, no_parallel=True) + state_dict = torch.load(f'{args.model_dir}/{args.ckpt}', map_location=torch.device('cpu')) + if args.ckpt == 'last_model.pt': + model_state_dict = state_dict['model'] + ema_weights_state = state_dict['ema_weights'] + model.load_state_dict(model_state_dict, strict=True) + ema_weights = ExponentialMovingAverage(model.parameters(), decay=score_model_args.ema_rate) + ema_weights.load_state_dict(ema_weights_state, device=device) + ema_weights.copy_to(model.parameters()) + else: + model.load_state_dict(state_dict, strict=True) + model = model.to(device) + model.eval() + if args.confidence_model_dir is not None: + if confidence_args.transfer_weights: + with open(f'{confidence_args.original_model_dir}/model_parameters.yml') as f: + confidence_model_args = Namespace(**yaml.full_load(f)) + else: + confidence_model_args = confidence_args + + confidence_model = get_model(confidence_model_args, device, t_to_sigma=t_to_sigma, no_parallel=True, + confidence_mode=True) + state_dict = torch.load(f'{args.confidence_model_dir}/{args.confidence_ckpt}', map_location=torch.device('cpu')) + confidence_model.load_state_dict(state_dict, strict=True) + confidence_model = confidence_model.to(device) + confidence_model.eval() + else: + confidence_model = None + confidence_args = None + confidence_model_args = None + + +if args.wandb: + run = wandb.init( + entity='entity', + settings=wandb.Settings(start_method="fork"), + project=args.project, + name=args.run_name, + config=args + ) + +tr_schedule = get_t_schedule(inference_steps=args.inference_steps) +rot_schedule = tr_schedule +tor_schedule = tr_schedule +print('t schedule', tr_schedule) + +rmsds_list, obrmsds, centroid_distances_list, failures, skipped, min_cross_distances_list, base_min_cross_distances_list, confidences_list, names_list = [], [], [], 0, 0, [], [], [], [] +true_affinities_list, pred_affinities_list, run_times, min_self_distances_list, without_rec_overlap_list = [], [], [], [], [] +N = args.samples_per_complex +names_no_rec_overlap = read_strings_from_txt(f'data/splits/timesplit_test_no_rec_overlap') +print('Size of test dataset: ', len(test_dataset)) + +for idx, orig_complex_graph in tqdm(enumerate(test_loader)): + if confidence_model is not None and not (confidence_args.use_original_model_cache or + confidence_args.transfer_weights) and orig_complex_graph.name[0] not in confidence_complex_dict.keys(): + skipped += 1 + print(f"HAPPENING | The confidence dataset did not contain {orig_complex_graph.name[0]}. We are skipping this complex.") + continue + + success = 0 + while not success: # keep trying in case of failure (sometimes stochastic) + try: + success = 1 + data_list = [copy.deepcopy(orig_complex_graph) for _ in range(N)] + randomize_position(data_list, score_model_args.no_torsion, args.no_random, score_model_args.tr_sigma_max) + + pdb = None + if args.save_visualisation: + visualization_list = [] + for idx, graph in enumerate(data_list): + lig = read_mol(args.data_dir, graph['name'][0], remove_hs=score_model_args.remove_hs) + pdb = PDBFile(lig) + pdb.add(lig, 0, 0) + pdb.add((orig_complex_graph['ligand'].pos + orig_complex_graph.original_center).detach().cpu(), 1, 0) + pdb.add((graph['ligand'].pos + graph.original_center).detach().cpu(), part=1, order=1) + visualization_list.append(pdb) + else: + visualization_list = None + + rec_path = os.path.join(args.data_dir, data_list[0]["name"][0], f'{data_list[0]["name"][0]}_protein_processed.pdb') + if not os.path.exists(rec_path): + rec_path = os.path.join(args.data_dir, data_list[0]["name"][0], f'{data_list[0]["name"][0]}_protein_obabel_reduce.pdb') + rec = PandasPdb().read_pdb(rec_path) + rec_df = rec.df['ATOM'] + receptor_pos = rec_df[['x_coord', 'y_coord', 'z_coord']].to_numpy().squeeze().astype( + np.float32) - orig_complex_graph.original_center.cpu().numpy() + receptor_pos = np.tile(receptor_pos, (N, 1, 1)) + start_time = time.time() + if not args.no_model: + if confidence_model is not None and not ( + confidence_args.use_original_model_cache or confidence_args.transfer_weights): + confidence_data_list = [copy.deepcopy(confidence_complex_dict[orig_complex_graph.name[0]]) for _ in + range(N)] + else: + confidence_data_list = None + + data_list, confidence = sampling(data_list=data_list, model=model, + inference_steps=args.actual_steps if args.actual_steps is not None else args.inference_steps, + tr_schedule=tr_schedule, rot_schedule=rot_schedule, + tor_schedule=tor_schedule, + device=device, t_to_sigma=t_to_sigma, model_args=score_model_args, + no_random=args.no_random, + ode=args.ode, visualization_list=visualization_list, + confidence_model=confidence_model, + confidence_data_list=confidence_data_list, + confidence_model_args=confidence_model_args, + batch_size=args.batch_size, + no_final_step_noise=args.no_final_step_noise) + + run_times.append(time.time() - start_time) + if score_model_args.no_torsion: orig_complex_graph['ligand'].orig_pos = (orig_complex_graph['ligand'].pos.cpu().numpy() + orig_complex_graph.original_center.cpu().numpy()) + + filterHs = torch.not_equal(data_list[0]['ligand'].x[:, 0], 0).cpu().numpy() + + if isinstance(orig_complex_graph['ligand'].orig_pos, list): + orig_complex_graph['ligand'].orig_pos = orig_complex_graph['ligand'].orig_pos[0] + + ligand_pos = np.asarray( + [complex_graph['ligand'].pos.cpu().numpy()[filterHs] for complex_graph in data_list]) + orig_ligand_pos = np.expand_dims( + orig_complex_graph['ligand'].orig_pos[filterHs] - orig_complex_graph.original_center.cpu().numpy(), + axis=0) + + try: + mol = remove_all_hs(orig_complex_graph.mol[0]) + rmsd = get_symmetry_rmsd(mol, orig_ligand_pos[0], [l for l in ligand_pos]) + except Exception as e: + print("Using non corrected RMSD because of the error", e) + rmsd = np.sqrt(((ligand_pos - orig_ligand_pos) ** 2).sum(axis=2).mean(axis=1)) + rmsds_list.append(rmsd) + centroid_distance = np.linalg.norm(ligand_pos.mean(axis=1) - orig_ligand_pos.mean(axis=1), axis=1) + if confidence is not None and isinstance(confidence_args.rmsd_classification_cutoff, list): + confidence = confidence[:, 0] + if confidence is not None: + confidence = confidence.cpu().numpy() + re_order = np.argsort(confidence)[::-1] + print(orig_complex_graph['name'], ' rmsd', np.around(rmsd, 1)[re_order], ' centroid distance', + np.around(centroid_distance, 1)[re_order], ' confidences ', np.around(confidence, 4)[re_order]) + confidences_list.append(confidence) + else: + print(orig_complex_graph['name'], ' rmsd', np.around(rmsd, 1), ' centroid distance', + np.around(centroid_distance, 1)) + centroid_distances_list.append(centroid_distance) + + cross_distances = np.linalg.norm(receptor_pos[:, :, None, :] - ligand_pos[:, None, :, :], axis=-1) + min_cross_distances_list.append(np.min(cross_distances, axis=(1, 2))) + self_distances = np.linalg.norm(ligand_pos[:, :, None, :] - ligand_pos[:, None, :, :], axis=-1) + self_distances = np.where(np.eye(self_distances.shape[2]), np.inf, self_distances) + min_self_distances_list.append(np.min(self_distances, axis=(1, 2))) + + base_cross_distances = np.linalg.norm(receptor_pos[:, :, None, :] - orig_ligand_pos[:, None, :, :], axis=-1) + base_min_cross_distances_list.append(np.min(base_cross_distances, axis=(1, 2))) + + if args.save_visualisation: + if confidence is not None: + for rank, batch_idx in enumerate(re_order): + visualization_list[batch_idx].write( + f'{args.out_dir}/{data_list[batch_idx]["name"][0]}_{rank + 1}_{rmsd[batch_idx]:.1f}_{(confidence)[batch_idx]:.1f}.pdb') + else: + for rank, batch_idx in enumerate(np.argsort(rmsd)): + visualization_list[batch_idx].write( + f'{args.out_dir}/{data_list[batch_idx]["name"][0]}_{rank + 1}_{rmsd[batch_idx]:.1f}.pdb') + without_rec_overlap_list.append(1 if orig_complex_graph.name[0] in names_no_rec_overlap else 0) + names_list.append(orig_complex_graph.name[0]) + except Exception as e: + print("Failed on", orig_complex_graph["name"], e) + failures += 1 + success = 0 + +print('Performance without hydrogens included in the loss') +print(failures, "failures due to exceptions") +print(skipped, ' skipped because complex was not in confidence dataset') + +performance_metrics = {} +for overlap in ['', 'no_overlap_']: + if 'no_overlap_' == overlap: + without_rec_overlap = np.array(without_rec_overlap_list, dtype=bool) + if without_rec_overlap.sum() == 0: continue + rmsds = np.array(rmsds_list)[without_rec_overlap] + min_self_distances = np.array(min_self_distances_list)[without_rec_overlap] + centroid_distances = np.array(centroid_distances_list)[without_rec_overlap] + confidences = np.array(confidences_list)[without_rec_overlap] + min_cross_distances = np.array(min_cross_distances_list)[without_rec_overlap] + base_min_cross_distances = np.array(base_min_cross_distances_list)[without_rec_overlap] + names = np.array(names_list)[without_rec_overlap] + else: + rmsds = np.array(rmsds_list) + min_self_distances = np.array(min_self_distances_list) + centroid_distances = np.array(centroid_distances_list) + confidences = np.array(confidences_list) + min_cross_distances = np.array(min_cross_distances_list) + base_min_cross_distances = np.array(base_min_cross_distances_list) + names = np.array(names_list) + + run_times = np.array(run_times) + np.save(f'{args.out_dir}/{overlap}min_cross_distances.npy', min_cross_distances) + np.save(f'{args.out_dir}/{overlap}min_self_distances.npy', min_self_distances) + np.save(f'{args.out_dir}/{overlap}base_min_cross_distances.npy', base_min_cross_distances) + np.save(f'{args.out_dir}/{overlap}rmsds.npy', rmsds) + np.save(f'{args.out_dir}/{overlap}centroid_distances.npy', centroid_distances) + np.save(f'{args.out_dir}/{overlap}confidences.npy', confidences) + np.save(f'{args.out_dir}/{overlap}run_times.npy', run_times) + np.save(f'{args.out_dir}/{overlap}complex_names.npy', np.array(names)) + + performance_metrics.update({ + f'{overlap}run_times_std': run_times.std().__round__(2), + f'{overlap}run_times_mean': run_times.mean().__round__(2), + f'{overlap}steric_clash_fraction': ( + 100 * (min_cross_distances < 0.4).sum() / len(min_cross_distances) / N).__round__(2), + f'{overlap}self_intersect_fraction': ( + 100 * (min_self_distances < 0.4).sum() / len(min_self_distances) / N).__round__(2), + f'{overlap}mean_rmsd': rmsds.mean(), + f'{overlap}rmsds_below_2': (100 * (rmsds < 2).sum() / len(rmsds) / N), + f'{overlap}rmsds_below_5': (100 * (rmsds < 5).sum() / len(rmsds) / N), + f'{overlap}rmsds_percentile_25': np.percentile(rmsds, 25).round(2), + f'{overlap}rmsds_percentile_50': np.percentile(rmsds, 50).round(2), + f'{overlap}rmsds_percentile_75': np.percentile(rmsds, 75).round(2), + + f'{overlap}mean_centroid': centroid_distances.mean().__round__(2), + f'{overlap}centroid_below_2': (100 * (centroid_distances < 2).sum() / len(centroid_distances) / N).__round__(2), + f'{overlap}centroid_below_5': (100 * (centroid_distances < 5).sum() / len(centroid_distances) / N).__round__(2), + f'{overlap}centroid_percentile_25': np.percentile(centroid_distances, 25).round(2), + f'{overlap}centroid_percentile_50': np.percentile(centroid_distances, 50).round(2), + f'{overlap}centroid_percentile_75': np.percentile(centroid_distances, 75).round(2), + }) + + if N >= 5: + top5_rmsds = np.min(rmsds[:, :5], axis=1) + top5_centroid_distances = centroid_distances[ + np.arange(rmsds.shape[0])[:, None], np.argsort(rmsds[:, :5], axis=1)][:, 0] + top5_min_cross_distances = min_cross_distances[ + np.arange(rmsds.shape[0])[:, None], np.argsort(rmsds[:, :5], axis=1)][:, 0] + top5_min_self_distances = min_self_distances[ + np.arange(rmsds.shape[0])[:, None], np.argsort(rmsds[:, :5], axis=1)][:, 0] + performance_metrics.update({ + f'{overlap}top5_steric_clash_fraction': ( + 100 * (top5_min_cross_distances < 0.4).sum() / len(top5_min_cross_distances)).__round__(2), + f'{overlap}top5_self_intersect_fraction': ( + 100 * (top5_min_self_distances < 0.4).sum() / len(top5_min_self_distances)).__round__(2), + f'{overlap}top5_rmsds_below_2': (100 * (top5_rmsds < 2).sum() / len(top5_rmsds)).__round__(2), + f'{overlap}top5_rmsds_below_5': (100 * (top5_rmsds < 5).sum() / len(top5_rmsds)).__round__(2), + f'{overlap}top5_rmsds_percentile_25': np.percentile(top5_rmsds, 25).round(2), + f'{overlap}top5_rmsds_percentile_50': np.percentile(top5_rmsds, 50).round(2), + f'{overlap}top5_rmsds_percentile_75': np.percentile(top5_rmsds, 75).round(2), + + f'{overlap}top5_centroid_below_2': ( + 100 * (top5_centroid_distances < 2).sum() / len(top5_centroid_distances)).__round__(2), + f'{overlap}top5_centroid_below_5': ( + 100 * (top5_centroid_distances < 5).sum() / len(top5_centroid_distances)).__round__(2), + f'{overlap}top5_centroid_percentile_25': np.percentile(top5_centroid_distances, 25).round(2), + f'{overlap}top5_centroid_percentile_50': np.percentile(top5_centroid_distances, 50).round(2), + f'{overlap}top5_centroid_percentile_75': np.percentile(top5_centroid_distances, 75).round(2), + }) + + if N >= 10: + top10_rmsds = np.min(rmsds[:, :10], axis=1) + top10_centroid_distances = centroid_distances[ + np.arange(rmsds.shape[0])[:, None], np.argsort(rmsds[:, :10], axis=1)][:, 0] + top10_min_cross_distances = min_cross_distances[ + np.arange(rmsds.shape[0])[:, None], np.argsort(rmsds[:, :10], axis=1)][:, 0] + top10_min_self_distances = min_self_distances[ + np.arange(rmsds.shape[0])[:, None], np.argsort(rmsds[:, :10], axis=1)][:, 0] + performance_metrics.update({ + f'{overlap}top10_steric_clash_fraction': ( + 100 * (top10_min_cross_distances < 0.4).sum() / len(top10_min_cross_distances)).__round__(2), + f'{overlap}top10_self_intersect_fraction': ( + 100 * (top10_min_self_distances < 0.4).sum() / len(top10_min_self_distances)).__round__(2), + f'{overlap}top10_rmsds_below_2': (100 * (top10_rmsds < 2).sum() / len(top10_rmsds)).__round__(2), + f'{overlap}top10_rmsds_below_5': (100 * (top10_rmsds < 5).sum() / len(top10_rmsds)).__round__(2), + f'{overlap}top10_rmsds_percentile_25': np.percentile(top10_rmsds, 25).round(2), + f'{overlap}top10_rmsds_percentile_50': np.percentile(top10_rmsds, 50).round(2), + f'{overlap}top10_rmsds_percentile_75': np.percentile(top10_rmsds, 75).round(2), + + f'{overlap}top10_centroid_below_2': ( + 100 * (top10_centroid_distances < 2).sum() / len(top10_centroid_distances)).__round__(2), + f'{overlap}top10_centroid_below_5': ( + 100 * (top10_centroid_distances < 5).sum() / len(top10_centroid_distances)).__round__(2), + f'{overlap}top10_centroid_percentile_25': np.percentile(top10_centroid_distances, 25).round(2), + f'{overlap}top10_centroid_percentile_50': np.percentile(top10_centroid_distances, 50).round(2), + f'{overlap}top10_centroid_percentile_75': np.percentile(top10_centroid_distances, 75).round(2), + }) + + if confidence_model is not None: + confidence_ordering = np.argsort(confidences, axis=1)[:, ::-1] + + filtered_rmsds = rmsds[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, 0] + filtered_centroid_distances = centroid_distances[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, 0] + filtered_min_cross_distances = min_cross_distances[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, + 0] + filtered_min_self_distances = min_self_distances[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, 0] + performance_metrics.update({ + f'{overlap}filtered_self_intersect_fraction': ( + 100 * (filtered_min_self_distances < 0.4).sum() / len(filtered_min_self_distances)).__round__( + 2), + f'{overlap}filtered_steric_clash_fraction': ( + 100 * (filtered_min_cross_distances < 0.4).sum() / len(filtered_min_cross_distances)).__round__( + 2), + f'{overlap}filtered_rmsds_below_2': (100 * (filtered_rmsds < 2).sum() / len(filtered_rmsds)).__round__(2), + f'{overlap}filtered_rmsds_below_5': (100 * (filtered_rmsds < 5).sum() / len(filtered_rmsds)).__round__(2), + f'{overlap}filtered_rmsds_percentile_25': np.percentile(filtered_rmsds, 25).round(2), + f'{overlap}filtered_rmsds_percentile_50': np.percentile(filtered_rmsds, 50).round(2), + f'{overlap}filtered_rmsds_percentile_75': np.percentile(filtered_rmsds, 75).round(2), + + f'{overlap}filtered_centroid_below_2': ( + 100 * (filtered_centroid_distances < 2).sum() / len(filtered_centroid_distances)).__round__(2), + f'{overlap}filtered_centroid_below_5': ( + 100 * (filtered_centroid_distances < 5).sum() / len(filtered_centroid_distances)).__round__(2), + f'{overlap}filtered_centroid_percentile_25': np.percentile(filtered_centroid_distances, 25).round(2), + f'{overlap}filtered_centroid_percentile_50': np.percentile(filtered_centroid_distances, 50).round(2), + f'{overlap}filtered_centroid_percentile_75': np.percentile(filtered_centroid_distances, 75).round(2), + }) + + if N >= 5: + top5_filtered_rmsds = np.min(rmsds[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :5], axis=1) + top5_filtered_centroid_distances = \ + centroid_distances[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :5][ + np.arange(rmsds.shape[0])[:, None], np.argsort( + rmsds[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :5], axis=1)][:, 0] + top5_filtered_min_cross_distances = \ + min_cross_distances[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :5][ + np.arange(rmsds.shape[0])[:, None], np.argsort( + rmsds[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :5], axis=1)][:, 0] + top5_filtered_min_self_distances = \ + min_self_distances[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :5][ + np.arange(rmsds.shape[0])[:, None], np.argsort( + rmsds[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :5], axis=1)][:, 0] + performance_metrics.update({ + f'{overlap}top5_filtered_self_intersect_fraction': ( + 100 * (top5_filtered_min_cross_distances < 0.4).sum() / len( + top5_filtered_min_cross_distances)).__round__(2), + f'{overlap}top5_filtered_steric_clash_fraction': ( + 100 * (top5_filtered_min_cross_distances < 0.4).sum() / len( + top5_filtered_min_cross_distances)).__round__(2), + f'{overlap}top5_filtered_rmsds_below_2': ( + 100 * (top5_filtered_rmsds < 2).sum() / len(top5_filtered_rmsds)).__round__(2), + f'{overlap}top5_filtered_rmsds_below_5': ( + 100 * (top5_filtered_rmsds < 5).sum() / len(top5_filtered_rmsds)).__round__(2), + f'{overlap}top5_filtered_rmsds_percentile_25': np.percentile(top5_filtered_rmsds, 25).round(2), + f'{overlap}top5_filtered_rmsds_percentile_50': np.percentile(top5_filtered_rmsds, 50).round(2), + f'{overlap}top5_filtered_rmsds_percentile_75': np.percentile(top5_filtered_rmsds, 75).round(2), + + f'{overlap}top5_filtered_centroid_below_2': (100 * (top5_filtered_centroid_distances < 2).sum() / len( + top5_filtered_centroid_distances)).__round__(2), + f'{overlap}top5_filtered_centroid_below_5': (100 * (top5_filtered_centroid_distances < 5).sum() / len( + top5_filtered_centroid_distances)).__round__(2), + f'{overlap}top5_filtered_centroid_percentile_25': np.percentile(top5_filtered_centroid_distances, + 25).round(2), + f'{overlap}top5_filtered_centroid_percentile_50': np.percentile(top5_filtered_centroid_distances, + 50).round(2), + f'{overlap}top5_filtered_centroid_percentile_75': np.percentile(top5_filtered_centroid_distances, + 75).round(2), + }) + if N >= 10: + top10_filtered_rmsds = np.min(rmsds[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :10], + axis=1) + top10_filtered_centroid_distances = \ + centroid_distances[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :10][ + np.arange(rmsds.shape[0])[:, None], np.argsort( + rmsds[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :10], axis=1)][:, 0] + top10_filtered_min_cross_distances = \ + min_cross_distances[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :10][ + np.arange(rmsds.shape[0])[:, None], np.argsort( + rmsds[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :10], axis=1)][:, 0] + top10_filtered_min_self_distances = \ + min_self_distances[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :10][ + np.arange(rmsds.shape[0])[:, None], np.argsort( + rmsds[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :10], axis=1)][:, 0] + performance_metrics.update({ + f'{overlap}top10_filtered_self_intersect_fraction': ( + 100 * (top10_filtered_min_cross_distances < 0.4).sum() / len( + top10_filtered_min_cross_distances)).__round__(2), + f'{overlap}top10_filtered_steric_clash_fraction': ( + 100 * (top10_filtered_min_cross_distances < 0.4).sum() / len( + top10_filtered_min_cross_distances)).__round__(2), + f'{overlap}top10_filtered_rmsds_below_2': ( + 100 * (top10_filtered_rmsds < 2).sum() / len(top10_filtered_rmsds)).__round__(2), + f'{overlap}top10_filtered_rmsds_below_5': ( + 100 * (top10_filtered_rmsds < 5).sum() / len(top10_filtered_rmsds)).__round__(2), + f'{overlap}top10_filtered_rmsds_percentile_25': np.percentile(top10_filtered_rmsds, 25).round(2), + f'{overlap}top10_filtered_rmsds_percentile_50': np.percentile(top10_filtered_rmsds, 50).round(2), + f'{overlap}top10_filtered_rmsds_percentile_75': np.percentile(top10_filtered_rmsds, 75).round(2), + + f'{overlap}top10_filtered_centroid_below_2': (100 * (top10_filtered_centroid_distances < 2).sum() / len( + top10_filtered_centroid_distances)).__round__(2), + f'{overlap}top10_filtered_centroid_below_5': (100 * (top10_filtered_centroid_distances < 5).sum() / len( + top10_filtered_centroid_distances)).__round__(2), + f'{overlap}top10_filtered_centroid_percentile_25': np.percentile(top10_filtered_centroid_distances, + 25).round(2), + f'{overlap}top10_filtered_centroid_percentile_50': np.percentile(top10_filtered_centroid_distances, + 50).round(2), + f'{overlap}top10_filtered_centroid_percentile_75': np.percentile(top10_filtered_centroid_distances, + 75).round(2), + }) + +for k in performance_metrics: + print(k, performance_metrics[k]) + +if args.wandb: + wandb.log(performance_metrics) + histogram_metrics_list = [('rmsd', rmsds[:, 0]), + ('centroid_distance', centroid_distances[:, 0]), + ('mean_rmsd', rmsds.mean(axis=1)), + ('mean_centroid_distance', centroid_distances.mean(axis=1))] + if N >= 5: + histogram_metrics_list.append(('top5_rmsds', top5_rmsds)) + histogram_metrics_list.append(('top5_centroid_distances', top5_centroid_distances)) + if N >= 10: + histogram_metrics_list.append(('top10_rmsds', top10_rmsds)) + histogram_metrics_list.append(('top10_centroid_distances', top10_centroid_distances)) + if confidence_model is not None: + histogram_metrics_list.append(('filtered_rmsd', filtered_rmsds)) + histogram_metrics_list.append(('filtered_centroid_distance', filtered_centroid_distances)) + if N >= 5: + histogram_metrics_list.append(('top5_filtered_rmsds', top5_filtered_rmsds)) + histogram_metrics_list.append(('top5_filtered_centroid_distances', top5_filtered_centroid_distances)) + if N >= 10: + histogram_metrics_list.append(('top10_filtered_rmsds', top10_filtered_rmsds)) + histogram_metrics_list.append(('top10_filtered_centroid_distances', top10_filtered_centroid_distances)) diff --git a/evaluate_confidence_calibration.py b/evaluate_confidence_calibration.py new file mode 100644 index 0000000000000000000000000000000000000000..8b7d2f457458d746945726777e6fcb961d6bfdd4 --- /dev/null +++ b/evaluate_confidence_calibration.py @@ -0,0 +1,361 @@ +import os +from argparse import ArgumentParser + +import pandas as pd +import plotly.express as px +import numpy as np +import scipy + +from utils.utils import read_strings_from_txt + +parser = ArgumentParser() + + +parser.add_argument('--data_dir', type=str, default='data/PDBBind_processed', help='') +parser.add_argument('--results_path', type=str, default='inference_out_dir_not_specified/TEST_top40_epoch75_FILTER_restart_cacheNewRestart_big_ema_ESM2emb_tr34_WITH_fixedSamples28_id1_FILTERFROM_temp_restart_ema_ESM2emb_tr34', help='') +parser.add_argument('--gnina_results_path', type=str, default='results/gnina_rosetta13', help='') +parser.add_argument('--smina_results_path', type=str, default='results/smina_rosetta13', help='') +parser.add_argument('--glide_results_path', type=str, default='results/glide', help='') +parser.add_argument('--qvinaw_results_path', type=str, default='results/qvinaw', help='') +parser.add_argument('--tankbind_results_path', type=str, default='results/tankbind_top5', help='') +parser.add_argument('--equibind_results_path', type=str, default='results/equibind_paper', help='') +parser.add_argument('--no_rec_overlap', action='store_true', default=False, help='') +args = parser.parse_args() + + + +min_cross_distances = np.load(f'{args.results_path}/min_cross_distances.npy') +#min_self_distances = np.load(f'{args.results_path}/min_self_distances.npy') +base_min_cross_distances = np.load(f'{args.results_path}/base_min_cross_distances.npy') +rmsds = np.load(f'{args.results_path}/rmsds.npy') +centroid_distances = np.load(f'{args.results_path}/centroid_distances.npy') +confidences = np.load(f'{args.results_path}/confidences.npy') +#complex_names = np.load(f'{args.results_path}/complex_names.npy') +complex_names = read_strings_from_txt('data/splits/timesplit_test') +if args.no_rec_overlap: + names_no_rec_overlap = read_strings_from_txt(f'data/splits/timesplit_test_no_rec_overlap') + without_rec_overlap_list = [] + for name in complex_names: + if name in names_no_rec_overlap: + without_rec_overlap_list.append(1) + else: + without_rec_overlap_list.append(0) + without_rec_overlap = np.array(without_rec_overlap_list, dtype=bool) + rmsds = np.array(rmsds)[without_rec_overlap] + #min_self_distances = np.array(min_self_distances)[without_rec_overlap] + centroid_distances = np.array(centroid_distances)[without_rec_overlap] + confidences = np.array(confidences)[without_rec_overlap] + min_cross_distances = np.array(min_cross_distances)[without_rec_overlap] + base_min_cross_distances = np.array(base_min_cross_distances)[without_rec_overlap] + complex_names = names_no_rec_overlap + + + + +N = rmsds.shape[1] +performance_metrics = { + 'steric_clash_fraction': (100 * (min_cross_distances < 0.4).sum() / len(min_cross_distances) / N).__round__(2), + 'mean_rmsd': rmsds.mean(), + 'rmsds_below_2': (100 * (rmsds < 2).sum() / len(rmsds) / N), + 'rmsds_below_5': (100 * (rmsds < 5).sum() / len(rmsds) / N), + 'rmsds_percentile_25': np.percentile(rmsds, 25).round(2), + 'rmsds_percentile_50': np.percentile(rmsds, 50).round(2), + 'rmsds_percentile_75': np.percentile(rmsds, 75).round(2), + + 'mean_centroid': centroid_distances.mean().__round__(2), + 'centroid_below_2': (100 * (centroid_distances < 2).sum() / len(centroid_distances) / N).__round__(2), + 'centroid_below_5': (100 * (centroid_distances < 5).sum() / len(centroid_distances) / N).__round__(2), + 'centroid_percentile_25': np.percentile(centroid_distances, 25).round(2), + 'centroid_percentile_50': np.percentile(centroid_distances, 50).round(2), + 'centroid_percentile_75': np.percentile(centroid_distances, 75).round(2), +} + +if N >= 5: + top5_rmsds = np.min(rmsds[:, :5], axis=1) + top5_centroid_distances = centroid_distances[np.arange(rmsds.shape[0])[:, None], np.argsort(rmsds[:, :5], axis=1)][ :, 0] + top5_min_cross_distances = min_cross_distances[ np.arange(rmsds.shape[0])[:, None], np.argsort(rmsds[:, :5], axis=1)][:, 0] + performance_metrics.update({ + 'top5_steric_clash_fraction': (100 * (top5_min_cross_distances < 0.4).sum() / len(top5_min_cross_distances)).__round__(2), + 'top5_rmsds_below_2': (100 * (top5_rmsds < 2).sum() / len(top5_rmsds)).__round__(2), + 'top5_rmsds_below_5': (100 * (top5_rmsds < 5).sum() / len(top5_rmsds)).__round__(2), + 'top5_rmsds_percentile_25': np.percentile(top5_rmsds, 25).round(2), + 'top5_rmsds_percentile_50': np.percentile(top5_rmsds, 50).round(2), + 'top5_rmsds_percentile_75': np.percentile(top5_rmsds, 75).round(2), + + 'top5_centroid_below_2': (100 * (top5_centroid_distances < 2).sum() / len(top5_centroid_distances)).__round__(2), + 'top5_centroid_below_5': (100 * (top5_centroid_distances < 5).sum() / len(top5_centroid_distances)).__round__(2), + 'top5_centroid_percentile_25': np.percentile(top5_centroid_distances, 25).round(2), + 'top5_centroid_percentile_50': np.percentile(top5_centroid_distances, 50).round(2), + 'top5_centroid_percentile_75': np.percentile(top5_centroid_distances, 75).round(2), + }) + +if N >= 10: + top10_rmsds = np.min(rmsds[:, :10], axis=1) + top10_centroid_distances = centroid_distances[np.arange(rmsds.shape[0])[:, None], np.argsort(rmsds[:, :10], axis=1)][:, 0] + top10_min_cross_distances = min_cross_distances[np.arange(rmsds.shape[0])[:, None], np.argsort(rmsds[:, :10], axis=1)][:, 0] + performance_metrics.update({ + 'top10_steric_clash_fraction': (100 * (top10_min_cross_distances < 0.4).sum() / len(top10_min_cross_distances)).__round__(2), + 'top10_rmsds_below_2': (100 * (top10_rmsds < 2).sum() / len(top10_rmsds)).__round__(2), + 'top10_rmsds_below_5': (100 * (top10_rmsds < 5).sum() / len(top10_rmsds)).__round__(2), + 'top10_rmsds_percentile_25': np.percentile(top10_rmsds, 25).round(2), + 'top10_rmsds_percentile_50': np.percentile(top10_rmsds, 50).round(2), + 'top10_rmsds_percentile_75': np.percentile(top10_rmsds, 75).round(2), + + 'top10_centroid_below_2': (100 * (top10_centroid_distances < 2).sum() / len(top10_centroid_distances)).__round__(2), + 'top10_centroid_below_5': (100 * (top10_centroid_distances < 5).sum() / len(top10_centroid_distances)).__round__(2), + 'top10_centroid_percentile_25': np.percentile(top10_centroid_distances, 25).round(2), + 'top10_centroid_percentile_50': np.percentile(top10_centroid_distances, 50).round(2), + 'top10_centroid_percentile_75': np.percentile(top10_centroid_distances, 75).round(2), + }) + + +confidence_ordering = np.argsort(confidences,axis=1)[:,::-1] +filtered_rmsds = rmsds[np.arange(rmsds.shape[0])[:,None],confidence_ordering][:,0] +filtered_centroid_distances = centroid_distances[np.arange(rmsds.shape[0])[:,None],confidence_ordering][:,0] +filtered_min_cross_distances = min_cross_distances[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, 0] +performance_metrics.update({ + 'filtered_steric_clash_fraction': (100 * (filtered_min_cross_distances < 0.4).sum() / len(filtered_min_cross_distances)).__round__(2), + 'filtered_rmsds_below_2': (100 * (filtered_rmsds < 2).sum() / len(filtered_rmsds)).__round__(2), + 'filtered_rmsds_below_5': (100 * (filtered_rmsds < 5).sum() / len(filtered_rmsds)).__round__(2), + 'filtered_rmsds_percentile_25': np.percentile(filtered_rmsds, 25).round(2), + 'filtered_rmsds_percentile_50': np.percentile(filtered_rmsds, 50).round(2), + 'filtered_rmsds_percentile_75': np.percentile(filtered_rmsds, 75).round(2), + + 'filtered_centroid_below_2': (100 * (filtered_centroid_distances < 2).sum() / len(filtered_centroid_distances)).__round__(2), + 'filtered_centroid_below_5': (100 * (filtered_centroid_distances < 5).sum() / len(filtered_centroid_distances)).__round__(2), + 'filtered_centroid_percentile_25': np.percentile(filtered_centroid_distances, 25).round(2), + 'filtered_centroid_percentile_50': np.percentile(filtered_centroid_distances, 50).round(2), + 'filtered_centroid_percentile_75': np.percentile(filtered_centroid_distances, 75).round(2), +}) + +if N >= 5: + top5_filtered_rmsds = np.min(rmsds[np.arange(rmsds.shape[0])[:,None],confidence_ordering][:,:5], axis=1) + top5_filtered_centroid_distances = centroid_distances[np.arange(rmsds.shape[0])[:,None],confidence_ordering][:,:5][ np.arange(rmsds.shape[0])[:, None], np.argsort(rmsds[np.arange(rmsds.shape[0])[:,None],confidence_ordering][:, :5], axis=1)][:, 0] + top5_filtered_min_cross_distances = min_cross_distances[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :5][ np.arange(rmsds.shape[0])[:, None], np.argsort(rmsds[np.arange(rmsds.shape[0])[:,None],confidence_ordering][:, :5], axis=1)][:, 0] + performance_metrics.update({ + 'top5_filtered_steric_clash_fraction': (100 * (top5_filtered_min_cross_distances < 0.4).sum() / len(top5_filtered_min_cross_distances)).__round__(2), + 'top5_filtered_rmsds_below_2': (100 * (top5_filtered_rmsds < 2).sum() / len(top5_filtered_rmsds)).__round__(2), + 'top5_filtered_rmsds_below_5': (100 * (top5_filtered_rmsds < 5).sum() / len(top5_filtered_rmsds)).__round__(2), + 'top5_filtered_rmsds_percentile_25': np.percentile(top5_filtered_rmsds, 25).round(2), + 'top5_filtered_rmsds_percentile_50': np.percentile(top5_filtered_rmsds, 50).round(2), + 'top5_filtered_rmsds_percentile_75': np.percentile(top5_filtered_rmsds, 75).round(2), + + 'top5_filtered_centroid_below_2': (100 * (top5_filtered_centroid_distances < 2).sum() / len(top5_filtered_centroid_distances)).__round__(2), + 'top5_filtered_centroid_below_5': (100 * (top5_filtered_centroid_distances < 5).sum() / len(top5_filtered_centroid_distances)).__round__(2), + 'top5_filtered_centroid_percentile_25': np.percentile(top5_filtered_centroid_distances, 25).round(2), + 'top5_filtered_centroid_percentile_50': np.percentile(top5_filtered_centroid_distances, 50).round(2), + 'top5_filtered_centroid_percentile_75': np.percentile(top5_filtered_centroid_distances, 75).round(2), + }) +if N >= 10: + top10_filtered_rmsds = np.min(rmsds[np.arange(rmsds.shape[0])[:,None],confidence_ordering][:,:10], axis=1) + top10_filtered_centroid_distances = centroid_distances[np.arange(rmsds.shape[0])[:,None],confidence_ordering][:,:10][ np.arange(rmsds.shape[0])[:, None], np.argsort(rmsds[np.arange(rmsds.shape[0])[:,None],confidence_ordering][:, :10], axis=1)][:, 0] + top10_filtered_min_cross_distances = min_cross_distances[np.arange(rmsds.shape[0])[:, None], confidence_ordering][:, :10][ np.arange(rmsds.shape[0])[:, None], np.argsort(rmsds[np.arange(rmsds.shape[0])[:,None],confidence_ordering][:, :10], axis=1)][:, 0] + performance_metrics.update({ + 'top10_filtered_steric_clash_fraction': (100 * (top10_filtered_min_cross_distances < 0.4).sum() / len(top10_filtered_min_cross_distances)).__round__(2), + 'top10_filtered_rmsds_below_2': (100 * (top10_filtered_rmsds < 2).sum() / len(top10_filtered_rmsds)).__round__(2), + 'top10_filtered_rmsds_below_5': (100 * (top10_filtered_rmsds < 5).sum() / len(top10_filtered_rmsds)).__round__(2), + 'top10_filtered_rmsds_percentile_25': np.percentile(top10_filtered_rmsds, 25).round(2), + 'top10_filtered_rmsds_percentile_50': np.percentile(top10_filtered_rmsds, 50).round(2), + 'top10_filtered_rmsds_percentile_75': np.percentile(top10_filtered_rmsds, 75).round(2), + + 'top10_filtered_centroid_below_2': (100 * (top10_filtered_centroid_distances < 2).sum() / len(top10_filtered_centroid_distances)).__round__(2), + 'top10_filtered_centroid_below_5': (100 * (top10_filtered_centroid_distances < 5).sum() / len(top10_filtered_centroid_distances)).__round__(2), + 'top10_filtered_centroid_percentile_25': np.percentile(top10_filtered_centroid_distances, 25).round(2), + 'top10_filtered_centroid_percentile_50': np.percentile(top10_filtered_centroid_distances, 50).round(2), + 'top10_filtered_centroid_percentile_75': np.percentile(top10_filtered_centroid_distances, 75).round(2), + }) + +reverse_confidence_ordering = np.argsort(confidences,axis=1) +reverse_filtered_rmsds = rmsds[np.arange(rmsds.shape[0])[:, None], reverse_confidence_ordering][:, 0] +reverse_filtered_centroid_distances = centroid_distances[np.arange(rmsds.shape[0])[:, None], reverse_confidence_ordering][:, 0] +reverse_filtered_min_cross_distances = min_cross_distances[np.arange(rmsds.shape[0])[:, None], reverse_confidence_ordering][:, 0] +performance_metrics.update({ + 'reversefiltered_steric_clash_fraction': (100 * (reverse_filtered_min_cross_distances < 0.4).sum() / len(reverse_filtered_min_cross_distances)).__round__(2), + 'reversefiltered_rmsds_below_2': (100 * (reverse_filtered_rmsds < 2).sum() / len(reverse_filtered_rmsds)).__round__(2), + 'reversefiltered_rmsds_below_5': (100 * (reverse_filtered_rmsds < 5).sum() / len(reverse_filtered_rmsds)).__round__(2), + 'reversefiltered_rmsds_percentile_25': np.percentile(reverse_filtered_rmsds, 25).round(2), + 'reversefiltered_rmsds_percentile_50': np.percentile(reverse_filtered_rmsds, 50).round(2), + 'reversefiltered_rmsds_percentile_75': np.percentile(reverse_filtered_rmsds, 75).round(2), + + 'reversefiltered_centroid_below_2': (100 * (reverse_filtered_centroid_distances < 2).sum() / len(reverse_filtered_centroid_distances)).__round__(2), + 'reversefiltered_centroid_below_5': (100 * (reverse_filtered_centroid_distances < 5).sum() / len(reverse_filtered_centroid_distances)).__round__(2), + 'reversefiltered_centroid_percentile_25': np.percentile(reverse_filtered_centroid_distances, 25).round(2), + 'reversefiltered_centroid_percentile_50': np.percentile(reverse_filtered_centroid_distances, 50).round(2), + 'reversefiltered_centroid_percentile_75': np.percentile(reverse_filtered_centroid_distances, 75).round(2), +}) + +if N >= 5: + top5_reverse_filtered_rmsds = np.min(rmsds[np.arange(rmsds.shape[0])[:, None], reverse_confidence_ordering][:, :5], axis=1) + top5_reverse_filtered_centroid_distances = np.min(centroid_distances[np.arange(rmsds.shape[0])[:, None], reverse_confidence_ordering][:, :5], axis=1) + top5_reverse_filtered_min_cross_distances = np.max(min_cross_distances[np.arange(rmsds.shape[0])[:, None], reverse_confidence_ordering][:, :5], axis=1) + performance_metrics.update({ + 'top5_reverse_filtered_steric_clash_fraction': (100 * (top5_reverse_filtered_min_cross_distances < 0.4).sum() / len(top5_reverse_filtered_min_cross_distances)).__round__(2), + 'top5_reversefiltered_rmsds_below_2': (100 * (top5_reverse_filtered_rmsds < 2).sum() / len(top5_reverse_filtered_rmsds)).__round__(2), + 'top5_reversefiltered_rmsds_below_5': (100 * (top5_reverse_filtered_rmsds < 5).sum() / len(top5_reverse_filtered_rmsds)).__round__(2), + 'top5_reversefiltered_rmsds_percentile_25': np.percentile(top5_reverse_filtered_rmsds, 25).round(2), + 'top5_reversefiltered_rmsds_percentile_50': np.percentile(top5_reverse_filtered_rmsds, 50).round(2), + 'top5_reversefiltered_rmsds_percentile_75': np.percentile(top5_reverse_filtered_rmsds, 75).round(2), + + 'top5_reversefiltered_centroid_below_2': (100 * (top5_reverse_filtered_centroid_distances < 2).sum() / len(top5_reverse_filtered_centroid_distances)).__round__(2), + 'top5_reversefiltered_centroid_below_5': (100 * (top5_reverse_filtered_centroid_distances < 5).sum() / len(top5_reverse_filtered_centroid_distances)).__round__(2), + 'top5_reversefiltered_centroid_percentile_25': np.percentile(top5_reverse_filtered_centroid_distances, 25).round(2), + 'top5_reversefiltered_centroid_percentile_50': np.percentile(top5_reverse_filtered_centroid_distances, 50).round(2), + 'top5_reversefiltered_centroid_percentile_75': np.percentile(top5_reverse_filtered_centroid_distances, 75).round(2), + }) + +if N >= 10: + top10_reverse_filtered_rmsds = np.min(rmsds[np.arange(rmsds.shape[0])[:, None], reverse_confidence_ordering][:, :10], axis=1) + top10_reverse_filtered_centroid_distances = np.min(centroid_distances[np.arange(rmsds.shape[0])[:, None], reverse_confidence_ordering][:, :10], axis=1) + top10_reverse_filtered_min_cross_distances = np.max(min_cross_distances[np.arange(rmsds.shape[0])[:, None], reverse_confidence_ordering][:, :10], axis=1) + performance_metrics.update({ + 'top10_reverse_filtered_steric_clash_fraction': (100 * (top10_reverse_filtered_min_cross_distances < 0.4).sum() / len(top10_reverse_filtered_min_cross_distances)).__round__(2), + 'top10_reversefiltered_rmsds_below_2': (100 * (top10_reverse_filtered_rmsds < 2).sum() / len(top10_reverse_filtered_rmsds)).__round__(2), + 'top10_reversefiltered_rmsds_below_5': (100 * (top10_reverse_filtered_rmsds < 5).sum() / len(top10_reverse_filtered_rmsds)).__round__(2), + 'top10_reversefiltered_rmsds_percentile_25': np.percentile(top10_reverse_filtered_rmsds, 25).round(2), + 'top10_reversefiltered_rmsds_percentile_50': np.percentile(top10_reverse_filtered_rmsds, 50).round(2), + 'top10_reversefiltered_rmsds_percentile_75': np.percentile(top10_reverse_filtered_rmsds, 75).round(2), + + 'top10_reversefiltered_centroid_below_2': (100 * (top10_reverse_filtered_centroid_distances < 2).sum() / len(top10_reverse_filtered_centroid_distances)).__round__(2), + 'top10_reversefiltered_centroid_below_5': (100 * (top10_reverse_filtered_centroid_distances < 5).sum() / len(top10_reverse_filtered_centroid_distances)).__round__(2), + 'top10_reversefiltered_centroid_percentile_25': np.percentile(top10_reverse_filtered_centroid_distances, 25).round(2), + 'top10_reversefiltered_centroid_percentile_50': np.percentile(top10_reverse_filtered_centroid_distances, 50).round(2), + 'top10_reversefiltered_centroid_percentile_75': np.percentile(top10_reverse_filtered_centroid_distances, 75).round(2), + }) + +filtered_confidences = confidences[np.arange(confidences.shape[0])[:,None],confidence_ordering][:,0] + +confident_mask = filtered_confidences > 0 +confident_rmsds = filtered_rmsds[confident_mask] +confident_centroid_distances = filtered_centroid_distances[confident_mask] +confident_min_cross_distances = filtered_min_cross_distances[confident_mask] + +performance_metrics.update({ + 'fraction_confident_predictions': (100 * len(confident_rmsds) / len(rmsds)).__round__(2), + 'confident_steric_clash_fraction': (100 * (confident_min_cross_distances < 0.4).sum() / len(confident_min_cross_distances)).__round__(2), + 'confident_rmsds_below_2': (100 * (confident_rmsds < 2).sum() / len(confident_rmsds)).__round__(2), + 'confident_rmsds_below_5': (100 * (confident_rmsds < 5).sum() / len(confident_rmsds)).__round__(2), + 'confident_rmsds_percentile_25': np.percentile(confident_rmsds, 25).round(2), + 'confident_rmsds_percentile_50': np.percentile(confident_rmsds, 50).round(2), + 'confident_rmsds_percentile_75': np.percentile(confident_rmsds, 75).round(2), + + 'confident_centroid_below_2': (100 * (confident_centroid_distances < 2).sum() / len(confident_centroid_distances)).__round__(2), + 'confident_centroid_below_5': (100 * (confident_centroid_distances < 5).sum() / len(confident_centroid_distances)).__round__(2), + 'confident_centroid_percentile_25': np.percentile(confident_centroid_distances, 25).round(2), + 'confident_centroid_percentile_50': np.percentile(confident_centroid_distances, 50).round(2), + 'confident_centroid_percentile_75': np.percentile(confident_centroid_distances, 75).round(2), +}) + +for k in performance_metrics: + print(k, performance_metrics[k]) + +fraction_dataset_rmsds_below_2 = [] +perfect_calibration = [] +no_calibration = [] +for dataset_percentage in range(100): + dataset_percentage += 1 + dataset_fraction = (dataset_percentage)/100 + num_samples = round(len(rmsds)*dataset_fraction) + per_complex_confidence_ordering = np.argsort(filtered_confidences)[::-1] + confident_complexes_rmsds = filtered_rmsds[per_complex_confidence_ordering][:num_samples] + confident_complexes_centroid_distances = filtered_centroid_distances[per_complex_confidence_ordering][:num_samples] + confident_complexes_min_cross_distances = filtered_min_cross_distances[per_complex_confidence_ordering][:num_samples] + confident_complexes_metrics = { + 'fraction_confident_complexes_predictions': (100 * len(confident_complexes_rmsds) / len(rmsds)).__round__(2), + 'confident_complexes_steric_clash_fraction': (100 * (confident_complexes_min_cross_distances < 0.4).sum() / len(confident_complexes_min_cross_distances)).__round__(2), + 'confident_complexes_rmsds_below_2': (100 * (confident_complexes_rmsds < 2).sum() / len(confident_complexes_rmsds)).__round__(2), + 'confident_complexes_rmsds_below_5': (100 * (confident_complexes_rmsds < 5).sum() / len(confident_complexes_rmsds)).__round__(2), + 'confident_complexes_rmsds_percentile_25': np.percentile(confident_complexes_rmsds, 25).round(2), + 'confident_complexes_rmsds_percentile_50': np.percentile(confident_complexes_rmsds, 50).round(2), + 'confident_complexes_rmsds_percentile_75': np.percentile(confident_complexes_rmsds, 75).round(2), + + 'confident_complexes_centroid_below_2': (100 * (confident_complexes_centroid_distances < 2).sum() / len(confident_complexes_centroid_distances)).__round__(2), + 'confident_complexes_centroid_below_5': (100 * (confident_complexes_centroid_distances < 5).sum() / len(confident_complexes_centroid_distances)).__round__(2), + 'confident_complexes_centroid_percentile_25': np.percentile(confident_complexes_centroid_distances, 25).round(2), + 'confident_complexes_centroid_percentile_50': np.percentile(confident_complexes_centroid_distances, 50).round(2), + 'confident_complexes_centroid_percentile_75': np.percentile(confident_complexes_centroid_distances, 75).round(2), + } + fraction_dataset_rmsds_below_2.append(confident_complexes_metrics['confident_complexes_rmsds_below_2']) + perfect_calibration.append((100 * (np.sort(filtered_rmsds)[:num_samples] < 2).sum() / len(confident_complexes_rmsds)).__round__(2)) + no_calibration.append(performance_metrics['filtered_rmsds_below_2']) + #print('percentage: ',dataset_percentage) + #print(confident_complexes_metrics['confident_complexes_rmsds_below_2']) + +print(scipy.stats.spearmanr(filtered_rmsds, filtered_confidences)) +df = {'conf': filtered_confidences, 'rmsd': filtered_rmsds} +fig = px.scatter(df, x='rmsd',y='conf').update_layout( + xaxis_title="Percentage of datapoints that may be abstained", yaxis_title="Percentage of predictions with RMSD < 2A" +) +fig.update_layout(margin={'l': 0, 'r': 0, 't': 20, 'b': 100}, plot_bgcolor='white', + paper_bgcolor='white', legend_title_text='', legend_title_font_size=1, + legend=dict(yanchor="bottom", y=0.1, xanchor="right", x=0.99, font=dict(size=17), ), + ) +fig.update_xaxes(showgrid=True, gridcolor='lightgrey',title_font=dict(size=19),mirror=True,ticks='outside',showline=True,) +fig.update_yaxes(showgrid=True, gridcolor='lightgrey',title_font=dict(size=19),mirror=True,ticks='outside',showline=True,) +fig.show() + +df = {'Confidence Model': reversed(fraction_dataset_rmsds_below_2),'No Calibration': reversed(no_calibration),'Perfect Calibration': reversed(perfect_calibration),} +fig = px.line(df, y=list(df.keys())).update_layout( + xaxis_title="Percentage of datapoints that may be abstained", yaxis_title="Percentage of predictions with RMSD < 2A" +) +fig.update_yaxes(range = [0,103]) +fig.update_layout(margin={'l': 0, 'r': 0, 't': 20, 'b': 100}, plot_bgcolor='white', + paper_bgcolor='white', legend_title_text='', legend_title_font_size=1, + legend=dict(yanchor="bottom", y=0.1, xanchor="right", x=0.99, font=dict(size=17), ), + ) +fig.update_xaxes(showgrid=True, gridcolor='lightgrey',title_font=dict(size=19),mirror=True,ticks='outside',showline=True,) +fig.update_yaxes(showgrid=True, gridcolor='lightgrey',title_font=dict(size=19),mirror=True,ticks='outside',showline=True,) +fig.write_image('results/confidence_calibration.pdf') +fig.show() + +def filter_by_names(method_names, method_array, names_to_keep): + output_array = [] + output_names = [] + for method_name, array_element in zip(method_names,method_array): + if method_name in names_to_keep: + output_array.append(array_element) + output_names.append(method_name) + return np.array(output_array), np.array(output_names) + +qvinaw_rmsds = np.load(os.path.join(args.qvinaw_results_path, 'rmsds.npy')) +qvinaw_names = np.load(os.path.join(args.qvinaw_results_path, 'names.npy')) +qvinaw_rmsds, qvinaw_names = filter_by_names(qvinaw_names, qvinaw_rmsds, complex_names) +qvinaw_rmsds = np.concatenate([qvinaw_rmsds, np.random.choice(qvinaw_rmsds, size=len(complex_names) - len(qvinaw_rmsds))]) + +glide_rmsds = np.load(os.path.join(args.glide_results_path, 'rmsds.npy')) +glide_names = np.load(os.path.join(args.glide_results_path, 'names.npy')).tolist() +glide_rmsds, glide_names = filter_by_names(glide_names, glide_rmsds, complex_names) +glide_rmsds = np.concatenate([glide_rmsds, np.random.choice(glide_rmsds, size=len(complex_names) - len(glide_rmsds))]) + +smina_rmsds = np.load(os.path.join(args.smina_results_path, 'rmsds.npy'))[:,0] +smina_names = np.load(os.path.join(args.smina_results_path, 'names.npy')) +smina_rmsds, smina_names = filter_by_names(smina_names, smina_rmsds, complex_names) +smina_rmsds = np.concatenate([smina_rmsds, np.random.choice(smina_rmsds, size=len(complex_names) - len(smina_rmsds))]) + +gnina_rmsds = np.load(os.path.join(args.gnina_results_path, 'rmsds.npy'))[:,0] +gnina_names = np.load(os.path.join(args.gnina_results_path, 'names.npy')) +gnina_rmsds, gnina_names = filter_by_names(gnina_names, gnina_rmsds, complex_names) +gnina_rmsds = np.concatenate([gnina_rmsds, np.random.choice(gnina_rmsds, size=len(complex_names) - len(gnina_rmsds))]) + +tankbind_rmsds = np.load(os.path.join(args.tankbind_results_path, 'rmsds.npy'))[:,0] +tankbind_names = np.load(os.path.join(args.tankbind_results_path, 'names.npy')) +tankbind_rmsds, tankbind_names = filter_by_names(tankbind_names, tankbind_rmsds, complex_names) + +equibind_rmsds = np.load(os.path.join(args.equibind_results_path, 'rmsds.npy')) +equibind_names = np.load(os.path.join(args.equibind_results_path, 'names.npy')) +equibind_rmsds, equibind_names = filter_by_names(equibind_names, equibind_rmsds, complex_names) + + +df = {'DiffDock': filtered_rmsds, 'GLIDE': glide_rmsds, 'GNINA': gnina_rmsds, 'SMINA': smina_rmsds, 'QVinaW':qvinaw_rmsds, 'TANKBind': tankbind_rmsds, 'EquiBind': equibind_rmsds} +fig = px.ecdf(df, range_x=[0, 5], range_y=[0.001, 0.75], width=600, height=400) +fig.add_vline(x=2, annotation_text='', annotation_font_size=20, annotation_position="top right", + line_dash='dash', line_color='firebrick', annotation_font_color='firebrick') +fig.update_xaxes(title=f'RMSD (Å)') +fig.update_yaxes(title=f'Fraction with lower RMSD') +fig.update_layout(autosize=False, margin={'l': 65, 'r': 5, 't': 5, 'b': 60}, plot_bgcolor='white', + paper_bgcolor='white', legend_title_text='', legend_title_font_size=18, + legend=dict(yanchor="top", y=0.995, xanchor="left", x=0.02, font=dict(size=18, color='black'), ), ) +fig.update_xaxes(showgrid=True, gridcolor='lightgrey',title_font=dict(size=23, color='black'),mirror=True,ticks='outside',showline=True, linewidth=1, linecolor='black', tickfont = dict(size = 18, color='black')) +fig.update_yaxes(showgrid=True, gridcolor='lightgrey',title_font=dict(size=23, color='black'),mirror=True,ticks='outside',showline=True, linewidth=1, linecolor='black', tickfont = dict(size = 18, color='black')) +fig.update_traces(line=dict(width=3)) +fig.write_image('results/rmsds_nooverlap.pdf') +fig.show() \ No newline at end of file diff --git a/examples/1a46_ligand.sdf b/examples/1a46_ligand.sdf new file mode 100644 index 0000000000000000000000000000000000000000..57b0e81d063ef6dd3c8c0879af9db46f801ac688 --- /dev/null +++ b/examples/1a46_ligand.sdf @@ -0,0 +1,179 @@ +1a46_ligand + -I-interpret- + + 85 88 0 0 0 0 0 0 0 0999 V2000 + 17.8330 -13.0420 21.6620 C 0 0 0 0 0 + 18.8870 -13.0710 20.5870 C 0 0 0 0 0 + 19.8510 -14.2200 21.1170 C 0 0 0 0 0 + 19.3270 -16.4440 22.1560 C 0 0 0 0 0 + 18.1340 -17.2300 22.7620 C 0 0 0 0 0 + 17.2230 -16.3290 23.5970 C 0 0 0 0 0 + 17.0320 -14.9230 23.0460 C 0 0 0 0 0 + 18.8520 -15.2420 21.4440 N 0 3 0 0 0 + 17.7750 -14.5090 22.0480 N 0 0 0 0 0 + 15.9850 -14.2900 23.3800 O 0 0 0 0 0 + 16.6380 -13.0610 20.7550 C 0 0 0 0 0 + 16.4620 -13.9620 19.8370 O 0 0 0 0 0 + 15.8090 -16.7300 23.6610 N 0 3 0 0 0 + 17.4150 -16.4170 25.1230 C 0 0 0 0 0 + 18.7640 -15.9840 25.5820 C 0 0 0 0 0 + 19.0510 -14.6340 25.7600 C 0 0 0 0 0 + 20.3910 -14.2520 26.0760 C 0 0 0 0 0 + 21.4290 -15.1780 26.2150 C 0 0 0 0 0 + 21.0990 -16.5480 26.0980 C 0 0 0 0 0 + 19.7890 -16.9510 25.7560 C 0 0 0 0 0 + 15.6470 -12.0890 20.7690 N 0 0 0 0 0 + 14.4940 -11.8920 19.9090 C 0 0 0 0 0 + 14.4960 -10.9450 18.7130 C 0 0 0 0 0 + 13.3800 -10.6840 18.0770 O 0 0 0 0 0 + 13.1950 -11.6150 20.6280 C 0 0 0 0 0 + 12.8670 -12.5040 21.7570 C 0 0 0 0 0 + 11.5610 -12.2200 22.4370 C 0 0 0 0 0 + 11.1700 -13.3510 23.3530 C 0 0 0 0 0 + 10.0380 -13.1110 24.2350 N 0 3 0 0 0 + 14.8040 -11.9210 16.4570 N 0 0 0 0 0 + 15.3450 -11.4350 17.5510 C 0 0 0 0 0 + 16.4740 -11.0890 17.7310 O 0 0 0 0 0 + 15.6510 -12.3330 15.3350 C 0 0 0 0 0 + 16.0390 -13.7960 15.2500 C 0 0 0 0 0 + 14.9560 -14.6030 14.5390 C 0 0 0 0 0 + 14.5990 -13.9990 13.1800 C 0 0 0 0 0 + 14.1680 -12.5610 13.3540 C 0 0 0 0 0 + 15.2770 -11.7400 13.9980 C 0 0 0 0 0 + 17.9332 -12.2994 22.4536 H 0 0 0 0 0 + 19.3882 -12.1140 20.4420 H 0 0 0 0 0 + 18.4882 -13.2617 19.5906 H 0 0 0 0 0 + 20.4926 -13.9283 21.9484 H 0 0 0 0 0 + 20.6127 -14.5392 20.4056 H 0 0 0 0 0 + 19.8508 -17.0880 21.4496 H 0 0 0 0 0 + 19.9921 -16.1358 22.9627 H 0 0 0 0 0 + 18.5327 -18.0092 23.4116 H 0 0 0 0 0 + 17.5467 -17.6450 21.9429 H 0 0 0 0 0 + 18.5389 -15.7277 20.6035 H 0 0 0 0 0 + 15.7428 -17.6818 24.0216 H 0 0 0 0 0 + 15.3044 -16.0949 24.2794 H 0 0 0 0 0 + 15.4029 -16.6903 22.7262 H 0 0 0 0 0 + 17.2937 -17.4623 25.4072 H 0 0 0 0 0 + 16.6848 -15.7509 25.5825 H 0 0 0 0 0 + 18.2682 -13.8821 25.6602 H 0 0 0 0 0 + 20.6133 -13.1939 26.2145 H 0 0 0 0 0 + 22.4528 -14.8565 26.4061 H 0 0 0 0 0 + 21.8654 -17.3029 26.2740 H 0 0 0 0 0 + 19.5640 -18.0094 25.6250 H 0 0 0 0 0 + 15.7457 -11.3948 21.5098 H 0 0 0 0 0 + 14.5905 -12.8910 19.4839 H 0 0 0 0 0 + 14.8425 -10.0689 19.2612 H 0 0 0 0 0 + 13.5584 -10.0751 17.3566 H 0 0 0 0 0 + 12.4050 -11.7585 19.8909 H 0 0 0 0 0 + 13.2901 -10.6141 21.0491 H 0 0 0 0 0 + 13.6465 -12.3595 22.5050 H 0 0 0 0 0 + 12.7942 -13.5124 21.3496 H 0 0 0 0 0 + 10.7892 -12.1043 21.6761 H 0 0 0 0 0 + 11.6663 -11.3113 23.0296 H 0 0 0 0 0 + 12.0278 -13.5229 24.0031 H 0 0 0 0 0 + 10.8774 -14.1769 22.7046 H 0 0 0 0 0 + 9.8690 -13.9413 24.8029 H 0 0 0 0 0 + 10.2441 -12.3181 24.8427 H 0 0 0 0 0 + 9.2101 -12.9059 23.6756 H 0 0 0 0 0 + 13.7904 -12.0118 16.3885 H 0 0 0 0 0 + 16.5871 -11.8550 15.6237 H 0 0 0 0 0 + 16.1623 -14.1864 16.2602 H 0 0 0 0 0 + 16.9681 -13.8812 14.6864 H 0 0 0 0 0 + 14.0613 -14.5994 15.1616 H 0 0 0 0 0 + 15.3317 -15.6133 14.3772 H 0 0 0 0 0 + 13.7819 -14.5683 12.7368 H 0 0 0 0 0 + 15.4725 -14.0364 12.5291 H 0 0 0 0 0 + 13.2893 -12.5323 13.9983 H 0 0 0 0 0 + 13.9420 -12.1402 12.3742 H 0 0 0 0 0 + 16.1510 -11.7459 13.3467 H 0 0 0 0 0 + 14.9268 -10.7183 14.1449 H 0 0 0 0 0 + 2 1 1 0 0 0 + 1 9 1 0 0 0 + 1 11 1 0 0 0 + 3 2 1 0 0 0 + 8 3 1 0 0 0 + 4 5 1 0 0 0 + 4 8 1 0 0 0 + 5 6 1 0 0 0 + 6 7 1 0 0 0 + 6 13 1 0 0 0 + 6 14 1 0 0 0 + 7 9 1 0 0 0 + 7 10 2 0 0 0 + 8 9 1 0 0 0 + 11 12 2 0 0 0 + 11 21 1 0 0 0 + 14 15 1 0 0 0 + 15 16 4 0 0 0 + 15 20 4 0 0 0 + 16 17 4 0 0 0 + 17 18 4 0 0 0 + 18 19 4 0 0 0 + 19 20 4 0 0 0 + 21 22 1 0 0 0 + 22 23 1 0 0 0 + 22 25 1 0 0 0 + 23 24 1 0 0 0 + 23 31 1 0 0 0 + 25 26 1 0 0 0 + 26 27 1 0 0 0 + 27 28 1 0 0 0 + 28 29 1 0 0 0 + 31 30 1 0 0 0 + 30 33 1 0 0 0 + 31 32 2 0 0 0 + 33 34 1 0 0 0 + 33 38 1 0 0 0 + 34 35 1 0 0 0 + 35 36 1 0 0 0 + 36 37 1 0 0 0 + 37 38 1 0 0 0 + 1 39 1 0 0 0 + 2 40 1 0 0 0 + 2 41 1 0 0 0 + 3 42 1 0 0 0 + 3 43 1 0 0 0 + 4 44 1 0 0 0 + 4 45 1 0 0 0 + 5 46 1 0 0 0 + 5 47 1 0 0 0 + 8 48 1 0 0 0 + 13 49 1 0 0 0 + 13 50 1 0 0 0 + 13 51 1 0 0 0 + 14 52 1 0 0 0 + 14 53 1 0 0 0 + 16 54 1 0 0 0 + 17 55 1 0 0 0 + 18 56 1 0 0 0 + 19 57 1 0 0 0 + 20 58 1 0 0 0 + 21 59 1 0 0 0 + 22 60 1 0 0 0 + 23 61 1 0 0 0 + 24 62 1 0 0 0 + 25 63 1 0 0 0 + 25 64 1 0 0 0 + 26 65 1 0 0 0 + 26 66 1 0 0 0 + 27 67 1 0 0 0 + 27 68 1 0 0 0 + 28 69 1 0 0 0 + 28 70 1 0 0 0 + 29 71 1 0 0 0 + 29 72 1 0 0 0 + 29 73 1 0 0 0 + 30 74 1 0 0 0 + 33 75 1 0 0 0 + 34 76 1 0 0 0 + 34 77 1 0 0 0 + 35 78 1 0 0 0 + 35 79 1 0 0 0 + 36 80 1 0 0 0 + 36 81 1 0 0 0 + 37 82 1 0 0 0 + 37 83 1 0 0 0 + 38 84 1 0 0 0 + 38 85 1 0 0 0 +M END +$$$$ diff --git a/examples/1a46_protein_processed.pdb b/examples/1a46_protein_processed.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3402c94abfd90bf66f39590ddc40b3aca604f50f --- /dev/null +++ b/examples/1a46_protein_processed.pdb @@ -0,0 +1,4403 @@ +ATOM 1 N ASP L 1A 11.424 19.118 19.176 1.00 0.00 N +ATOM 2 CA ASP L 1A 10.023 18.678 19.000 1.00 0.00 C +ATOM 3 C ASP L 1A 9.715 17.186 19.299 1.00 0.00 C +ATOM 4 O ASP L 1A 8.604 16.677 19.041 1.00 0.00 O +ATOM 5 CB ASP L 1A 9.564 19.009 17.548 1.00 0.00 C +ATOM 6 CG ASP L 1A 8.089 19.437 17.718 1.00 0.00 C +ATOM 7 OD1 ASP L 1A 7.900 19.932 18.870 1.00 0.00 O +ATOM 8 OD2 ASP L 1A 7.240 19.218 16.855 1.00 0.00 O +ATOM 9 H1 ASP L 1A 11.567 19.854 18.697 1.00 0.00 H +ATOM 10 H2 ASP L 1A 11.576 19.290 20.036 1.00 0.00 H +ATOM 11 H3 ASP L 1A 11.974 18.475 18.901 1.00 0.00 H +ATOM 12 HA ASP L 1A 9.529 19.169 19.675 1.00 0.00 H +ATOM 13 HB2 ASP L 1A 10.098 19.719 17.159 1.00 0.00 H +ATOM 14 HB3 ASP L 1A 9.646 18.239 16.964 1.00 0.00 H +ATOM 15 N CYS L 1 10.700 16.522 19.871 1.00 0.00 N +ATOM 16 CA CYS L 1 10.695 15.102 20.216 1.00 0.00 C +ATOM 17 C CYS L 1 9.485 14.668 21.007 1.00 0.00 C +ATOM 18 O CYS L 1 9.013 15.340 21.912 1.00 0.00 O +ATOM 19 CB CYS L 1 12.051 14.675 20.826 1.00 0.00 C +ATOM 20 SG CYS L 1 12.404 14.990 22.551 1.00 0.00 S +ATOM 21 H CYS L 1 11.439 16.907 20.084 1.00 0.00 H +ATOM 22 HA CYS L 1 10.600 14.606 19.388 1.00 0.00 H +ATOM 23 HB2 CYS L 1 12.142 13.720 20.684 1.00 0.00 H +ATOM 24 HB3 CYS L 1 12.748 15.106 20.307 1.00 0.00 H +ATOM 25 N GLY L 2 9.061 13.434 20.699 1.00 0.00 N +ATOM 26 CA GLY L 2 8.010 12.821 21.532 1.00 0.00 C +ATOM 27 C GLY L 2 6.680 13.513 21.498 1.00 0.00 C +ATOM 28 O GLY L 2 5.780 13.013 22.246 1.00 0.00 O +ATOM 29 H GLY L 2 9.350 12.954 20.046 1.00 0.00 H +ATOM 30 HA2 GLY L 2 7.887 11.902 21.247 1.00 0.00 H +ATOM 31 HA3 GLY L 2 8.321 12.794 22.451 1.00 0.00 H +ATOM 32 N LEU L 3 6.451 14.493 20.609 1.00 0.00 N +ATOM 33 CA LEU L 3 5.061 15.066 20.469 1.00 0.00 C +ATOM 34 C LEU L 3 4.480 14.648 19.121 1.00 0.00 C +ATOM 35 O LEU L 3 4.967 15.090 18.053 1.00 0.00 O +ATOM 36 CB LEU L 3 5.124 16.574 20.618 1.00 0.00 C +ATOM 37 CG LEU L 3 5.515 17.132 21.944 1.00 0.00 C +ATOM 38 CD1 LEU L 3 5.908 18.612 21.752 1.00 0.00 C +ATOM 39 CD2 LEU L 3 4.404 16.956 22.995 1.00 0.00 C +ATOM 40 H LEU L 3 7.045 14.838 20.092 1.00 0.00 H +ATOM 41 HA LEU L 3 4.477 14.724 21.164 1.00 0.00 H +ATOM 42 HB2 LEU L 3 5.749 16.912 19.958 1.00 0.00 H +ATOM 43 HB3 LEU L 3 4.251 16.931 20.391 1.00 0.00 H +ATOM 44 HG LEU L 3 6.277 16.641 22.290 1.00 0.00 H +ATOM 45 HD11 LEU L 3 6.166 18.992 22.606 1.00 0.00 H +ATOM 46 HD12 LEU L 3 6.653 18.672 21.134 1.00 0.00 H +ATOM 47 HD13 LEU L 3 5.152 19.104 21.395 1.00 0.00 H +ATOM 48 HD21 LEU L 3 4.696 17.330 23.841 1.00 0.00 H +ATOM 49 HD22 LEU L 3 3.602 17.415 22.699 1.00 0.00 H +ATOM 50 HD23 LEU L 3 4.213 16.012 23.109 1.00 0.00 H +ATOM 51 N ARG L 4 3.474 13.752 19.171 1.00 0.00 N +ATOM 52 CA ARG L 4 3.013 13.180 17.873 1.00 0.00 C +ATOM 53 C ARG L 4 2.147 14.114 17.051 1.00 0.00 C +ATOM 54 O ARG L 4 1.028 14.480 17.507 1.00 0.00 O +ATOM 55 CB ARG L 4 2.234 11.834 18.172 1.00 0.00 C +ATOM 56 CG ARG L 4 3.072 10.707 18.806 1.00 0.00 C +ATOM 57 CD ARG L 4 2.312 9.528 19.334 1.00 0.00 C +ATOM 58 NE ARG L 4 1.421 9.863 20.414 1.00 0.00 N +ATOM 59 CZ ARG L 4 0.506 9.003 20.929 1.00 0.00 C +ATOM 60 NH1 ARG L 4 0.502 7.714 20.473 1.00 0.00 N +ATOM 61 NH2 ARG L 4 -0.365 9.397 21.820 1.00 0.00 N +ATOM 62 H ARG L 4 3.071 13.477 19.879 1.00 0.00 H +ATOM 63 HA ARG L 4 3.803 13.023 17.332 1.00 0.00 H +ATOM 64 HB2 ARG L 4 1.491 12.034 18.762 1.00 0.00 H +ATOM 65 HB3 ARG L 4 1.856 11.506 17.341 1.00 0.00 H +ATOM 66 HG2 ARG L 4 3.705 10.389 18.143 1.00 0.00 H +ATOM 67 HG3 ARG L 4 3.590 11.086 19.534 1.00 0.00 H +ATOM 68 HD2 ARG L 4 1.800 9.131 18.612 1.00 0.00 H +ATOM 69 HD3 ARG L 4 2.941 8.855 19.639 1.00 0.00 H +ATOM 70 HE ARG L 4 1.471 10.652 20.752 1.00 0.00 H +ATOM 71 HH11 ARG L 4 1.069 7.467 19.876 1.00 0.00 H +ATOM 72 HH12 ARG L 4 -0.068 7.150 20.784 1.00 0.00 H +ATOM 73 HH21 ARG L 4 -0.365 10.214 22.090 1.00 0.00 H +ATOM 74 HH22 ARG L 4 -0.938 8.840 22.137 1.00 0.00 H +ATOM 75 N PRO L 5 2.458 14.233 15.753 1.00 0.00 N +ATOM 76 CA PRO L 5 1.623 15.049 14.860 1.00 0.00 C +ATOM 77 C PRO L 5 0.168 14.687 14.867 1.00 0.00 C +ATOM 78 O PRO L 5 -0.635 15.667 14.943 1.00 0.00 O +ATOM 79 CB PRO L 5 2.278 14.980 13.499 1.00 0.00 C +ATOM 80 CG PRO L 5 3.597 14.311 13.665 1.00 0.00 C +ATOM 81 CD PRO L 5 3.672 13.804 15.115 1.00 0.00 C +ATOM 82 HA PRO L 5 1.589 15.966 15.174 1.00 0.00 H +ATOM 83 HB2 PRO L 5 1.721 14.485 12.878 1.00 0.00 H +ATOM 84 HB3 PRO L 5 2.392 15.870 13.131 1.00 0.00 H +ATOM 85 HG2 PRO L 5 3.688 13.575 13.040 1.00 0.00 H +ATOM 86 HG3 PRO L 5 4.320 14.931 13.481 1.00 0.00 H +ATOM 87 HD2 PRO L 5 3.754 12.838 15.140 1.00 0.00 H +ATOM 88 HD3 PRO L 5 4.449 14.167 15.569 1.00 0.00 H +ATOM 89 N LEU L 6 -0.309 13.457 15.063 1.00 0.00 N +ATOM 90 CA LEU L 6 -1.739 13.141 14.979 1.00 0.00 C +ATOM 91 C LEU L 6 -2.394 12.981 16.333 1.00 0.00 C +ATOM 92 O LEU L 6 -3.608 12.637 16.350 1.00 0.00 O +ATOM 93 CB LEU L 6 -1.918 11.900 14.091 1.00 0.00 C +ATOM 94 CG LEU L 6 -2.257 11.935 12.642 1.00 0.00 C +ATOM 95 CD1 LEU L 6 -1.967 13.222 11.878 1.00 0.00 C +ATOM 96 CD2 LEU L 6 -1.591 10.765 11.880 1.00 0.00 C +ATOM 97 H LEU L 6 0.188 12.780 15.249 1.00 0.00 H +ATOM 98 HA LEU L 6 -2.198 13.894 14.575 1.00 0.00 H +ATOM 99 HB2 LEU L 6 -1.090 11.400 14.160 1.00 0.00 H +ATOM 100 HB3 LEU L 6 -2.608 11.365 14.514 1.00 0.00 H +ATOM 101 HG LEU L 6 -3.224 11.862 12.665 1.00 0.00 H +ATOM 102 HD11 LEU L 6 -2.232 13.115 10.951 1.00 0.00 H +ATOM 103 HD12 LEU L 6 -2.466 13.953 12.274 1.00 0.00 H +ATOM 104 HD13 LEU L 6 -1.018 13.418 11.922 1.00 0.00 H +ATOM 105 HD21 LEU L 6 -1.829 10.813 10.941 1.00 0.00 H +ATOM 106 HD22 LEU L 6 -0.627 10.825 11.973 1.00 0.00 H +ATOM 107 HD23 LEU L 6 -1.899 9.922 12.248 1.00 0.00 H +ATOM 108 N PHE L 7 -1.650 13.162 17.404 1.00 0.00 N +ATOM 109 CA PHE L 7 -2.242 12.956 18.757 1.00 0.00 C +ATOM 110 C PHE L 7 -1.992 14.197 19.610 1.00 0.00 C +ATOM 111 O PHE L 7 -2.888 15.057 19.685 1.00 0.00 O +ATOM 112 CB PHE L 7 -1.684 11.639 19.385 1.00 0.00 C +ATOM 113 CG PHE L 7 -2.200 10.446 18.644 1.00 0.00 C +ATOM 114 CD1 PHE L 7 -3.454 9.917 18.947 1.00 0.00 C +ATOM 115 CD2 PHE L 7 -1.505 9.946 17.554 1.00 0.00 C +ATOM 116 CE1 PHE L 7 -3.972 8.870 18.170 1.00 0.00 C +ATOM 117 CE2 PHE L 7 -2.029 8.916 16.772 1.00 0.00 C +ATOM 118 CZ PHE L 7 -3.250 8.358 17.091 1.00 0.00 C +ATOM 119 H PHE L 7 -0.823 13.397 17.396 1.00 0.00 H +ATOM 120 HA PHE L 7 -3.204 12.843 18.701 1.00 0.00 H +ATOM 121 HB2 PHE L 7 -0.714 11.648 19.360 1.00 0.00 H +ATOM 122 HB3 PHE L 7 -1.943 11.584 20.318 1.00 0.00 H +ATOM 123 HD1 PHE L 7 -3.945 10.256 19.660 1.00 0.00 H +ATOM 124 HD2 PHE L 7 -0.674 10.304 17.340 1.00 0.00 H +ATOM 125 HE1 PHE L 7 -4.806 8.513 18.376 1.00 0.00 H +ATOM 126 HE2 PHE L 7 -1.555 8.605 16.035 1.00 0.00 H +ATOM 127 HZ PHE L 7 -3.588 7.649 16.593 1.00 0.00 H +ATOM 128 N GLU L 8 -0.821 14.370 20.220 1.00 0.00 N +ATOM 129 CA GLU L 8 -0.504 15.478 21.092 1.00 0.00 C +ATOM 130 C GLU L 8 -0.599 16.866 20.466 1.00 0.00 C +ATOM 131 O GLU L 8 -1.105 17.809 21.142 1.00 0.00 O +ATOM 132 CB GLU L 8 0.907 15.338 21.687 1.00 0.00 C +ATOM 133 CG GLU L 8 1.072 14.285 22.797 1.00 0.00 C +ATOM 134 CD GLU L 8 1.156 12.824 22.377 1.00 0.00 C +ATOM 135 OE1 GLU L 8 1.553 12.560 21.217 1.00 0.00 O +ATOM 136 OE2 GLU L 8 0.862 11.956 23.175 1.00 0.00 O +ATOM 137 H GLU L 8 -0.168 13.818 20.128 1.00 0.00 H +ATOM 138 HA GLU L 8 -1.194 15.422 21.772 1.00 0.00 H +ATOM 139 HB2 GLU L 8 1.522 15.123 20.968 1.00 0.00 H +ATOM 140 HB3 GLU L 8 1.176 16.200 22.041 1.00 0.00 H +ATOM 141 HG2 GLU L 8 1.876 14.499 23.295 1.00 0.00 H +ATOM 142 HG3 GLU L 8 0.326 14.377 23.410 1.00 0.00 H +ATOM 143 N LYS L 9 -0.116 17.013 19.244 1.00 0.00 N +ATOM 144 CA LYS L 9 -0.158 18.289 18.526 1.00 0.00 C +ATOM 145 C LYS L 9 -1.589 18.728 18.203 1.00 0.00 C +ATOM 146 O LYS L 9 -1.783 19.935 17.969 1.00 0.00 O +ATOM 147 CB LYS L 9 0.637 18.301 17.247 1.00 0.00 C +ATOM 148 CG LYS L 9 2.081 17.886 17.456 1.00 0.00 C +ATOM 149 CD LYS L 9 3.037 18.977 17.807 1.00 0.00 C +ATOM 150 CE LYS L 9 4.485 18.778 17.385 1.00 0.00 C +ATOM 151 NZ LYS L 9 4.745 17.629 16.472 1.00 0.00 N +ATOM 152 H LYS L 9 0.249 16.374 18.799 1.00 0.00 H +ATOM 153 HA LYS L 9 0.252 18.914 19.144 1.00 0.00 H +ATOM 154 HB2 LYS L 9 0.221 17.703 16.606 1.00 0.00 H +ATOM 155 HB3 LYS L 9 0.612 19.191 16.863 1.00 0.00 H +ATOM 156 HG2 LYS L 9 2.108 17.219 18.160 1.00 0.00 H +ATOM 157 HG3 LYS L 9 2.395 17.455 16.645 1.00 0.00 H +ATOM 158 HD2 LYS L 9 2.716 19.801 17.408 1.00 0.00 H +ATOM 159 HD3 LYS L 9 3.016 19.100 18.769 1.00 0.00 H +ATOM 160 HE2 LYS L 9 4.792 19.589 16.951 1.00 0.00 H +ATOM 161 HE3 LYS L 9 5.024 18.663 18.183 1.00 0.00 H +ATOM 162 HZ1 LYS L 9 5.616 17.447 16.464 1.00 0.00 H +ATOM 163 HZ2 LYS L 9 4.296 16.915 16.757 1.00 0.00 H +ATOM 164 HZ3 LYS L 9 4.478 17.837 15.649 1.00 0.00 H +ATOM 165 N LYS L 10 -2.583 17.854 18.268 1.00 0.00 N +ATOM 166 CA LYS L 10 -3.975 18.115 18.026 1.00 0.00 C +ATOM 167 C LYS L 10 -4.773 17.920 19.311 1.00 0.00 C +ATOM 168 O LYS L 10 -6.025 18.084 19.306 1.00 0.00 O +ATOM 169 CB LYS L 10 -4.569 17.166 17.026 1.00 0.00 C +ATOM 170 CG LYS L 10 -4.123 17.317 15.547 1.00 0.00 C +ATOM 171 CD LYS L 10 -4.602 16.071 14.828 1.00 0.00 C +ATOM 172 CE LYS L 10 -5.642 16.185 13.744 1.00 0.00 C +ATOM 173 NZ LYS L 10 -4.836 16.076 12.448 1.00 0.00 N +ATOM 174 H LYS L 10 -2.441 17.031 18.471 1.00 0.00 H +ATOM 175 HA LYS L 10 -4.023 19.025 17.693 1.00 0.00 H +ATOM 176 HB2 LYS L 10 -4.362 16.262 17.311 1.00 0.00 H +ATOM 177 HB3 LYS L 10 -5.534 17.260 17.059 1.00 0.00 H +ATOM 178 HG2 LYS L 10 -4.506 18.115 15.150 1.00 0.00 H +ATOM 179 HG3 LYS L 10 -3.159 17.404 15.484 1.00 0.00 H +ATOM 180 HD2 LYS L 10 -3.823 15.645 14.438 1.00 0.00 H +ATOM 181 HD3 LYS L 10 -4.950 15.465 15.500 1.00 0.00 H +ATOM 182 HE2 LYS L 10 -6.304 15.480 13.811 1.00 0.00 H +ATOM 183 HE3 LYS L 10 -6.119 17.028 13.796 1.00 0.00 H +ATOM 184 HZ1 LYS L 10 -5.387 15.917 11.768 1.00 0.00 H +ATOM 185 HZ2 LYS L 10 -4.400 16.839 12.304 1.00 0.00 H +ATOM 186 HZ3 LYS L 10 -4.251 15.409 12.517 1.00 0.00 H +ATOM 187 N SER L 11 -4.040 17.614 20.387 1.00 0.00 N +ATOM 188 CA SER L 11 -4.685 17.332 21.676 1.00 0.00 C +ATOM 189 C SER L 11 -5.644 16.168 21.577 1.00 0.00 C +ATOM 190 O SER L 11 -6.765 16.132 22.191 1.00 0.00 O +ATOM 191 CB SER L 11 -5.328 18.603 22.193 1.00 0.00 C +ATOM 192 OG SER L 11 -5.731 18.410 23.565 1.00 0.00 O +ATOM 193 H SER L 11 -3.181 17.565 20.393 1.00 0.00 H +ATOM 194 HA SER L 11 -4.019 17.052 22.323 1.00 0.00 H +ATOM 195 HB2 SER L 11 -4.704 19.343 22.129 1.00 0.00 H +ATOM 196 HB3 SER L 11 -6.097 18.833 21.649 1.00 0.00 H +ATOM 197 HG SER L 11 -6.265 17.763 23.612 1.00 0.00 H +ATOM 198 N LEU L 12 -5.263 15.114 20.786 1.00 0.00 N +ATOM 199 CA LEU L 12 -6.133 13.904 20.741 1.00 0.00 C +ATOM 200 C LEU L 12 -5.358 12.792 21.487 1.00 0.00 C +ATOM 201 O LEU L 12 -4.125 12.742 21.390 1.00 0.00 O +ATOM 202 CB LEU L 12 -6.430 13.539 19.282 1.00 0.00 C +ATOM 203 CG LEU L 12 -7.212 14.519 18.417 1.00 0.00 C +ATOM 204 CD1 LEU L 12 -7.293 14.048 16.993 1.00 0.00 C +ATOM 205 CD2 LEU L 12 -8.632 14.658 19.004 1.00 0.00 C +ATOM 206 H LEU L 12 -4.553 15.084 20.302 1.00 0.00 H +ATOM 207 HA LEU L 12 -6.994 14.044 21.166 1.00 0.00 H +ATOM 208 HB2 LEU L 12 -5.581 13.375 18.843 1.00 0.00 H +ATOM 209 HB3 LEU L 12 -6.915 12.699 19.284 1.00 0.00 H +ATOM 210 HG LEU L 12 -6.757 15.375 18.417 1.00 0.00 H +ATOM 211 HD11 LEU L 12 -7.795 14.690 16.468 1.00 0.00 H +ATOM 212 HD12 LEU L 12 -6.398 13.962 16.629 1.00 0.00 H +ATOM 213 HD13 LEU L 12 -7.738 13.187 16.962 1.00 0.00 H +ATOM 214 HD21 LEU L 12 -9.146 15.280 18.465 1.00 0.00 H +ATOM 215 HD22 LEU L 12 -9.069 13.792 19.003 1.00 0.00 H +ATOM 216 HD23 LEU L 12 -8.575 14.990 19.914 1.00 0.00 H +ATOM 217 N GLU L 13 -6.033 11.872 22.110 1.00 0.00 N +ATOM 218 CA GLU L 13 -5.417 10.765 22.842 1.00 0.00 C +ATOM 219 C GLU L 13 -5.541 9.445 22.072 1.00 0.00 C +ATOM 220 O GLU L 13 -6.651 9.285 21.526 1.00 0.00 O +ATOM 221 CB GLU L 13 -6.218 10.450 24.135 1.00 0.00 C +ATOM 222 CG GLU L 13 -6.243 11.587 25.130 1.00 0.00 C +ATOM 223 CD GLU L 13 -6.375 11.198 26.585 1.00 0.00 C +ATOM 224 OE1 GLU L 13 -7.165 10.243 26.813 1.00 0.00 O +ATOM 225 OE2 GLU L 13 -5.684 11.765 27.440 1.00 0.00 O +ATOM 226 H GLU L 13 -6.893 11.858 22.130 1.00 0.00 H +ATOM 227 HA GLU L 13 -4.500 11.042 22.995 1.00 0.00 H +ATOM 228 HB2 GLU L 13 -7.130 10.223 23.893 1.00 0.00 H +ATOM 229 HB3 GLU L 13 -5.834 9.667 24.561 1.00 0.00 H +ATOM 230 HG2 GLU L 13 -5.428 12.102 25.025 1.00 0.00 H +ATOM 231 HG3 GLU L 13 -6.981 12.174 24.903 1.00 0.00 H +ATOM 232 N ASP L 14 -4.567 8.555 22.200 1.00 0.00 N +ATOM 233 CA ASP L 14 -4.682 7.215 21.619 1.00 0.00 C +ATOM 234 C ASP L 14 -5.532 6.373 22.565 1.00 0.00 C +ATOM 235 O ASP L 14 -5.946 6.662 23.709 1.00 0.00 O +ATOM 236 CB ASP L 14 -3.384 6.690 21.098 1.00 0.00 C +ATOM 237 CG ASP L 14 -2.479 6.115 22.194 1.00 0.00 C +ATOM 238 OD1 ASP L 14 -3.092 5.444 23.048 1.00 0.00 O +ATOM 239 OD2 ASP L 14 -1.277 6.411 22.179 1.00 0.00 O +ATOM 240 H ASP L 14 -3.830 8.702 22.618 1.00 0.00 H +ATOM 241 HA ASP L 14 -5.171 7.201 20.781 1.00 0.00 H +ATOM 242 HB2 ASP L 14 -3.562 6.000 20.440 1.00 0.00 H +ATOM 243 HB3 ASP L 14 -2.914 7.404 20.641 1.00 0.00 H +ATOM 244 N LYS L 14A -6.032 5.257 21.928 1.00 0.00 N +ATOM 245 CA LYS L 14A -7.034 4.484 22.693 1.00 0.00 C +ATOM 246 C LYS L 14A -6.547 3.800 23.918 1.00 0.00 C +ATOM 247 O LYS L 14A -7.452 3.499 24.731 1.00 0.00 O +ATOM 248 CB LYS L 14A -7.993 3.677 21.849 1.00 0.00 C +ATOM 249 CG LYS L 14A -7.428 2.613 20.965 1.00 0.00 C +ATOM 250 H LYS L 14A -5.824 4.969 21.145 1.00 0.00 H +ATOM 251 HA LYS L 14A -7.587 5.188 23.067 1.00 0.00 H +ATOM 252 HB2 LYS L 14A -8.633 3.258 22.445 1.00 0.00 H +ATOM 253 HB3 LYS L 14A -8.489 4.295 21.290 1.00 0.00 H +ATOM 254 N THR L 14B -5.258 3.673 24.235 1.00 0.00 N +ATOM 255 CA THR L 14B -4.873 3.001 25.501 1.00 0.00 C +ATOM 256 C THR L 14B -3.868 3.842 26.278 1.00 0.00 C +ATOM 257 O THR L 14B -3.388 3.209 27.257 1.00 0.00 O +ATOM 258 CB THR L 14B -4.301 1.538 25.335 1.00 0.00 C +ATOM 259 OG1 THR L 14B -3.034 1.654 24.595 1.00 0.00 O +ATOM 260 CG2 THR L 14B -5.262 0.598 24.543 1.00 0.00 C +ATOM 261 H THR L 14B -4.603 3.956 23.755 1.00 0.00 H +ATOM 262 HA THR L 14B -5.706 2.915 25.991 1.00 0.00 H +ATOM 263 HB THR L 14B -4.187 1.147 26.215 1.00 0.00 H +ATOM 264 HG1 THR L 14B -2.840 0.911 24.254 1.00 0.00 H +ATOM 265 HG21 THR L 14B -4.865 -0.284 24.470 1.00 0.00 H +ATOM 266 HG22 THR L 14B -6.109 0.533 25.011 1.00 0.00 H +ATOM 267 HG23 THR L 14B -5.410 0.960 23.655 1.00 0.00 H +ATOM 268 N GLU L 14C -3.620 5.078 25.912 1.00 0.00 N +ATOM 269 CA GLU L 14C -2.602 5.818 26.680 1.00 0.00 C +ATOM 270 C GLU L 14C -3.007 6.036 28.115 1.00 0.00 C +ATOM 271 O GLU L 14C -2.096 6.138 28.980 1.00 0.00 O +ATOM 272 CB GLU L 14C -2.073 7.073 25.985 1.00 0.00 C +ATOM 273 CG GLU L 14C -3.162 8.141 25.660 1.00 0.00 C +ATOM 274 CD GLU L 14C -2.555 9.333 24.923 1.00 0.00 C +ATOM 275 OE1 GLU L 14C -2.010 10.046 25.764 1.00 0.00 O +ATOM 276 OE2 GLU L 14C -2.373 9.459 23.715 1.00 0.00 O +ATOM 277 H GLU L 14C -3.995 5.501 25.264 1.00 0.00 H +ATOM 278 HA GLU L 14C -1.829 5.233 26.709 1.00 0.00 H +ATOM 279 HB2 GLU L 14C -1.396 7.479 26.548 1.00 0.00 H +ATOM 280 HB3 GLU L 14C -1.636 6.812 25.159 1.00 0.00 H +ATOM 281 HG2 GLU L 14C -3.860 7.742 25.117 1.00 0.00 H +ATOM 282 HG3 GLU L 14C -3.580 8.443 26.482 1.00 0.00 H +ATOM 283 N ARG L 14D -4.255 6.123 28.489 1.00 0.00 N +ATOM 284 CA ARG L 14D -4.695 6.328 29.878 1.00 0.00 C +ATOM 285 C ARG L 14D -4.223 5.268 30.863 1.00 0.00 C +ATOM 286 O ARG L 14D -3.960 5.568 32.041 1.00 0.00 O +ATOM 287 CB ARG L 14D -6.225 6.461 29.947 1.00 0.00 C +ATOM 288 CG ARG L 14D -6.905 5.740 31.092 1.00 0.00 C +ATOM 289 CD ARG L 14D -7.508 4.408 30.742 1.00 0.00 C +ATOM 290 NE ARG L 14D -8.181 3.744 31.854 1.00 0.00 N +ATOM 291 CZ ARG L 14D -9.110 4.276 32.682 1.00 0.00 C +ATOM 292 NH1 ARG L 14D -9.481 5.572 32.677 1.00 0.00 N +ATOM 293 NH2 ARG L 14D -9.679 3.521 33.667 1.00 0.00 N +ATOM 294 H ARG L 14D -4.909 6.064 27.934 1.00 0.00 H +ATOM 295 HA ARG L 14D -4.269 7.154 30.156 1.00 0.00 H +ATOM 296 HB2 ARG L 14D -6.447 7.403 30.005 1.00 0.00 H +ATOM 297 HB3 ARG L 14D -6.598 6.132 29.114 1.00 0.00 H +ATOM 298 HG2 ARG L 14D -6.258 5.609 31.803 1.00 0.00 H +ATOM 299 HG3 ARG L 14D -7.604 6.312 31.446 1.00 0.00 H +ATOM 300 HD2 ARG L 14D -8.144 4.532 30.020 1.00 0.00 H +ATOM 301 HD3 ARG L 14D -6.808 3.826 30.407 1.00 0.00 H +ATOM 302 HE ARG L 14D -7.963 2.925 31.999 1.00 0.00 H +ATOM 303 HH11 ARG L 14D -9.120 6.120 32.121 1.00 0.00 H +ATOM 304 HH12 ARG L 14D -10.079 5.850 33.229 1.00 0.00 H +ATOM 305 HH21 ARG L 14D -9.448 2.699 33.766 1.00 0.00 H +ATOM 306 HH22 ARG L 14D -10.268 3.868 34.188 1.00 0.00 H +ATOM 307 N GLU L 14E -4.200 4.024 30.432 1.00 0.00 N +ATOM 308 CA GLU L 14E -3.708 2.874 31.224 1.00 0.00 C +ATOM 309 C GLU L 14E -2.247 3.112 31.607 1.00 0.00 C +ATOM 310 O GLU L 14E -1.886 2.776 32.726 1.00 0.00 O +ATOM 311 CB GLU L 14E -3.827 1.566 30.479 1.00 0.00 C +ATOM 312 CG GLU L 14E -2.863 0.429 30.806 1.00 0.00 C +ATOM 313 CD GLU L 14E -2.962 -0.891 30.077 1.00 0.00 C +ATOM 314 OE1 GLU L 14E -3.511 -0.905 28.924 1.00 0.00 O +ATOM 315 OE2 GLU L 14E -2.444 -1.924 30.541 1.00 0.00 O +ATOM 316 H GLU L 14E -4.475 3.801 29.648 1.00 0.00 H +ATOM 317 HA GLU L 14E -4.263 2.807 32.017 1.00 0.00 H +ATOM 318 HB2 GLU L 14E -4.728 1.233 30.617 1.00 0.00 H +ATOM 319 HB3 GLU L 14E -3.738 1.760 29.533 1.00 0.00 H +ATOM 320 HG2 GLU L 14E -1.964 0.766 30.667 1.00 0.00 H +ATOM 321 HG3 GLU L 14E -2.952 0.241 31.753 1.00 0.00 H +ATOM 322 N LEU L 14F -1.425 3.735 30.783 1.00 0.00 N +ATOM 323 CA LEU L 14F -0.055 4.130 31.149 1.00 0.00 C +ATOM 324 C LEU L 14F -0.128 5.188 32.230 1.00 0.00 C +ATOM 325 O LEU L 14F 0.456 5.028 33.314 1.00 0.00 O +ATOM 326 CB LEU L 14F 0.653 4.611 29.884 1.00 0.00 C +ATOM 327 CG LEU L 14F 1.479 3.675 29.033 1.00 0.00 C +ATOM 328 CD1 LEU L 14F 0.862 2.271 28.836 1.00 0.00 C +ATOM 329 CD2 LEU L 14F 1.740 4.330 27.657 1.00 0.00 C +ATOM 330 H LEU L 14F -1.641 3.949 29.979 1.00 0.00 H +ATOM 331 HA LEU L 14F 0.457 3.389 31.510 1.00 0.00 H +ATOM 332 HB2 LEU L 14F -0.029 4.988 29.306 1.00 0.00 H +ATOM 333 HB3 LEU L 14F 1.236 5.340 30.148 1.00 0.00 H +ATOM 334 HG LEU L 14F 2.307 3.531 29.517 1.00 0.00 H +ATOM 335 HD11 LEU L 14F 1.450 1.734 28.282 1.00 0.00 H +ATOM 336 HD12 LEU L 14F 0.751 1.842 29.699 1.00 0.00 H +ATOM 337 HD13 LEU L 14F -0.002 2.355 28.404 1.00 0.00 H +ATOM 338 HD21 LEU L 14F 2.270 3.731 27.109 1.00 0.00 H +ATOM 339 HD22 LEU L 14F 0.894 4.507 27.217 1.00 0.00 H +ATOM 340 HD23 LEU L 14F 2.220 5.164 27.781 1.00 0.00 H +ATOM 341 N LEU L 14G -0.868 6.261 31.977 1.00 0.00 N +ATOM 342 CA LEU L 14G -0.961 7.380 32.944 1.00 0.00 C +ATOM 343 C LEU L 14G -1.505 6.975 34.302 1.00 0.00 C +ATOM 344 O LEU L 14G -1.019 7.435 35.344 1.00 0.00 O +ATOM 345 CB LEU L 14G -1.556 8.592 32.256 1.00 0.00 C +ATOM 346 CG LEU L 14G -0.808 9.307 31.126 1.00 0.00 C +ATOM 347 CD1 LEU L 14G 0.581 9.862 31.432 1.00 0.00 C +ATOM 348 CD2 LEU L 14G -0.666 8.309 29.934 1.00 0.00 C +ATOM 349 H LEU L 14G -1.326 6.372 31.258 1.00 0.00 H +ATOM 350 HA LEU L 14G -0.075 7.666 33.217 1.00 0.00 H +ATOM 351 HB2 LEU L 14G -2.417 8.322 31.900 1.00 0.00 H +ATOM 352 HB3 LEU L 14G -1.729 9.253 32.945 1.00 0.00 H +ATOM 353 HG LEU L 14G -1.349 10.091 30.942 1.00 0.00 H +ATOM 354 HD11 LEU L 14G 0.942 10.287 30.638 1.00 0.00 H +ATOM 355 HD12 LEU L 14G 0.519 10.514 32.147 1.00 0.00 H +ATOM 356 HD13 LEU L 14G 1.166 9.138 31.705 1.00 0.00 H +ATOM 357 HD21 LEU L 14G -0.194 8.741 29.205 1.00 0.00 H +ATOM 358 HD22 LEU L 14G -0.168 7.528 30.223 1.00 0.00 H +ATOM 359 HD23 LEU L 14G -1.547 8.037 29.633 1.00 0.00 H +ATOM 360 N GLU L 14H -2.510 6.162 34.369 1.00 0.00 N +ATOM 361 CA GLU L 14H -3.179 5.691 35.561 1.00 0.00 C +ATOM 362 C GLU L 14H -2.308 4.782 36.406 1.00 0.00 C +ATOM 363 O GLU L 14H -2.629 4.596 37.575 1.00 0.00 O +ATOM 364 CB GLU L 14H -4.451 4.900 35.211 1.00 0.00 C +ATOM 365 CG GLU L 14H -5.561 5.889 34.789 1.00 0.00 C +ATOM 366 CD GLU L 14H -6.822 5.215 34.376 1.00 0.00 C +ATOM 367 OE1 GLU L 14H -6.644 3.970 34.258 1.00 0.00 O +ATOM 368 OE2 GLU L 14H -7.863 5.844 34.191 1.00 0.00 O +ATOM 369 H GLU L 14H -2.861 5.833 33.656 1.00 0.00 H +ATOM 370 HA GLU L 14H -3.393 6.492 36.064 1.00 0.00 H +ATOM 371 HB2 GLU L 14H -4.269 4.275 34.492 1.00 0.00 H +ATOM 372 HB3 GLU L 14H -4.741 4.377 35.975 1.00 0.00 H +ATOM 373 HG2 GLU L 14H -5.749 6.489 35.528 1.00 0.00 H +ATOM 374 HG3 GLU L 14H -5.238 6.435 34.055 1.00 0.00 H +ATOM 375 N SER L 14I -1.248 4.331 35.789 1.00 0.00 N +ATOM 376 CA SER L 14I -0.296 3.430 36.481 1.00 0.00 C +ATOM 377 C SER L 14I 0.792 4.253 37.166 1.00 0.00 C +ATOM 378 O SER L 14I 1.509 3.684 37.993 1.00 0.00 O +ATOM 379 CB SER L 14I 0.252 2.350 35.541 1.00 0.00 C +ATOM 380 OG SER L 14I 1.329 2.832 34.723 1.00 0.00 O +ATOM 381 H SER L 14I -1.042 4.519 34.976 1.00 0.00 H +ATOM 382 HA SER L 14I -0.767 2.943 37.175 1.00 0.00 H +ATOM 383 HB2 SER L 14I 0.560 1.595 36.065 1.00 0.00 H +ATOM 384 HB3 SER L 14I -0.464 2.027 34.972 1.00 0.00 H +ATOM 385 HG SER L 14I 1.485 3.636 34.910 1.00 0.00 H +ATOM 386 N TYR L 14J 1.001 5.477 36.781 1.00 0.00 N +ATOM 387 CA TYR L 14J 2.098 6.327 37.355 1.00 0.00 C +ATOM 388 C TYR L 14J 1.430 6.834 38.621 1.00 0.00 C +ATOM 389 O TYR L 14J 1.144 8.006 38.830 1.00 0.00 O +ATOM 390 CB TYR L 14J 2.532 7.362 36.333 1.00 0.00 C +ATOM 391 CG TYR L 14J 2.893 6.926 34.941 1.00 0.00 C +ATOM 392 CD1 TYR L 14J 3.480 5.669 34.725 1.00 0.00 C +ATOM 393 CD2 TYR L 14J 2.759 7.765 33.799 1.00 0.00 C +ATOM 394 CE1 TYR L 14J 3.868 5.249 33.475 1.00 0.00 C +ATOM 395 CE2 TYR L 14J 3.093 7.312 32.520 1.00 0.00 C +ATOM 396 CZ TYR L 14J 3.732 6.092 32.367 1.00 0.00 C +ATOM 397 OH TYR L 14J 4.066 5.587 31.105 1.00 0.00 O +ATOM 398 H TYR L 14J 0.530 5.873 36.180 1.00 0.00 H +ATOM 399 HA TYR L 14J 2.942 5.898 37.567 1.00 0.00 H +ATOM 400 HB2 TYR L 14J 1.816 8.012 36.257 1.00 0.00 H +ATOM 401 HB3 TYR L 14J 3.300 7.827 36.700 1.00 0.00 H +ATOM 402 HD1 TYR L 14J 3.610 5.102 35.451 1.00 0.00 H +ATOM 403 HD2 TYR L 14J 2.443 8.633 33.906 1.00 0.00 H +ATOM 404 HE1 TYR L 14J 4.224 4.397 33.365 1.00 0.00 H +ATOM 405 HE2 TYR L 14J 2.887 7.828 31.774 1.00 0.00 H +ATOM 406 HH TYR L 14J 4.630 4.970 31.190 1.00 0.00 H +ATOM 407 N ILE L 14K 0.975 5.831 39.336 1.00 0.00 N +ATOM 408 CA ILE L 14K 0.084 5.946 40.505 1.00 0.00 C +ATOM 409 C ILE L 14K -0.807 7.172 40.357 1.00 0.00 C +ATOM 410 O ILE L 14K -0.709 8.016 41.324 1.00 0.00 O +ATOM 411 CB ILE L 14K 0.845 5.867 41.857 1.00 0.00 C +ATOM 412 CG1 ILE L 14K 2.209 6.584 41.710 1.00 0.00 C +ATOM 413 CG2 ILE L 14K 0.952 4.372 42.288 1.00 0.00 C +ATOM 414 CD1 ILE L 14K 2.260 8.079 42.114 1.00 0.00 C +ATOM 415 H ILE L 14K 1.179 5.015 39.156 1.00 0.00 H +ATOM 416 HA ILE L 14K -0.499 5.171 40.528 1.00 0.00 H +ATOM 417 HB ILE L 14K 0.370 6.326 42.568 1.00 0.00 H +ATOM 418 HG12 ILE L 14K 2.862 6.104 42.244 1.00 0.00 H +ATOM 419 HG13 ILE L 14K 2.491 6.511 40.785 1.00 0.00 H +ATOM 420 HG21 ILE L 14K 1.426 4.312 43.132 1.00 0.00 H +ATOM 421 HG22 ILE L 14K 0.062 4.000 42.390 1.00 0.00 H +ATOM 422 HG23 ILE L 14K 1.435 3.873 41.610 1.00 0.00 H +ATOM 423 HD11 ILE L 14K 3.158 8.420 41.981 1.00 0.00 H +ATOM 424 HD12 ILE L 14K 1.638 8.584 41.567 1.00 0.00 H +ATOM 425 HD13 ILE L 14K 2.015 8.170 43.048 1.00 0.00 H +TER 426 ILE L 14K +ATOM 426 N ILE H 16 4.764 -9.602 18.691 1.00 0.00 N +ATOM 427 CA ILE H 16 4.018 -9.272 19.869 1.00 0.00 C +ATOM 428 C ILE H 16 2.917 -10.291 20.119 1.00 0.00 C +ATOM 429 O ILE H 16 2.045 -10.502 19.241 1.00 0.00 O +ATOM 430 CB ILE H 16 3.393 -7.799 19.813 1.00 0.00 C +ATOM 431 CG1 ILE H 16 4.446 -6.651 19.538 1.00 0.00 C +ATOM 432 CG2 ILE H 16 2.674 -7.456 21.120 1.00 0.00 C +ATOM 433 CD1 ILE H 16 5.292 -6.331 20.840 1.00 0.00 C +ATOM 434 HA ILE H 16 4.649 -9.293 20.605 1.00 0.00 H +ATOM 435 HB ILE H 16 2.778 -7.830 19.063 1.00 0.00 H +ATOM 436 HG12 ILE H 16 5.041 -6.918 18.820 1.00 0.00 H +ATOM 437 HG13 ILE H 16 3.986 -5.850 19.242 1.00 0.00 H +ATOM 438 HG21 ILE H 16 2.305 -6.561 21.061 1.00 0.00 H +ATOM 439 HG22 ILE H 16 1.957 -8.092 21.272 1.00 0.00 H +ATOM 440 HG23 ILE H 16 3.304 -7.498 21.857 1.00 0.00 H +ATOM 441 HD11 ILE H 16 5.929 -5.626 20.647 1.00 0.00 H +ATOM 442 HD12 ILE H 16 4.697 -6.043 21.550 1.00 0.00 H +ATOM 443 HD13 ILE H 16 5.768 -7.128 21.121 1.00 0.00 H +ATOM 444 N VAL H 17 2.874 -10.820 21.343 1.00 0.00 N +ATOM 445 CA VAL H 17 1.859 -11.785 21.809 1.00 0.00 C +ATOM 446 C VAL H 17 0.754 -11.125 22.603 1.00 0.00 C +ATOM 447 O VAL H 17 1.036 -10.483 23.626 1.00 0.00 O +ATOM 448 CB VAL H 17 2.544 -12.932 22.662 1.00 0.00 C +ATOM 449 CG1 VAL H 17 1.494 -13.930 23.112 1.00 0.00 C +ATOM 450 CG2 VAL H 17 3.704 -13.562 21.885 1.00 0.00 C +ATOM 451 H VAL H 17 3.452 -10.624 21.949 1.00 0.00 H +ATOM 452 HA VAL H 17 1.448 -12.172 21.020 1.00 0.00 H +ATOM 453 HB VAL H 17 2.938 -12.561 23.467 1.00 0.00 H +ATOM 454 HG11 VAL H 17 1.916 -14.631 23.634 1.00 0.00 H +ATOM 455 HG12 VAL H 17 0.830 -13.478 23.656 1.00 0.00 H +ATOM 456 HG13 VAL H 17 1.064 -14.320 22.335 1.00 0.00 H +ATOM 457 HG21 VAL H 17 4.111 -14.261 22.421 1.00 0.00 H +ATOM 458 HG22 VAL H 17 3.371 -13.943 21.057 1.00 0.00 H +ATOM 459 HG23 VAL H 17 4.366 -12.882 21.684 1.00 0.00 H +ATOM 460 N GLU H 18 -0.477 -11.263 22.165 1.00 0.00 N +ATOM 461 CA GLU H 18 -1.621 -10.690 22.868 1.00 0.00 C +ATOM 462 C GLU H 18 -1.676 -9.156 22.833 1.00 0.00 C +ATOM 463 O GLU H 18 -2.004 -8.600 23.909 1.00 0.00 O +ATOM 464 CB GLU H 18 -1.547 -11.048 24.377 1.00 0.00 C +ATOM 465 CG GLU H 18 -1.664 -12.559 24.663 1.00 0.00 C +ATOM 466 CD GLU H 18 -3.099 -13.068 24.530 1.00 0.00 C +ATOM 467 OE1 GLU H 18 -4.055 -12.478 25.045 1.00 0.00 O +ATOM 468 OE2 GLU H 18 -3.132 -14.149 23.880 1.00 0.00 O +ATOM 469 H GLU H 18 -0.683 -11.692 21.449 1.00 0.00 H +ATOM 470 HA GLU H 18 -2.395 -11.056 22.413 1.00 0.00 H +ATOM 471 HB2 GLU H 18 -0.707 -10.723 24.737 1.00 0.00 H +ATOM 472 HB3 GLU H 18 -2.256 -10.582 24.847 1.00 0.00 H +ATOM 473 HG2 GLU H 18 -1.092 -13.047 24.050 1.00 0.00 H +ATOM 474 HG3 GLU H 18 -1.340 -12.742 25.559 1.00 0.00 H +ATOM 475 N GLY H 19 -1.241 -8.531 21.776 1.00 0.00 N +ATOM 476 CA GLY H 19 -1.256 -7.063 21.641 1.00 0.00 C +ATOM 477 C GLY H 19 -2.509 -6.705 20.793 1.00 0.00 C +ATOM 478 O GLY H 19 -3.515 -7.439 20.779 1.00 0.00 O +ATOM 479 H GLY H 19 -0.918 -8.937 21.090 1.00 0.00 H +ATOM 480 HA2 GLY H 19 -1.296 -6.637 22.512 1.00 0.00 H +ATOM 481 HA3 GLY H 19 -0.446 -6.749 21.209 1.00 0.00 H +ATOM 482 N SER H 20 -2.444 -5.544 20.145 1.00 0.00 N +ATOM 483 CA SER H 20 -3.523 -5.142 19.215 1.00 0.00 C +ATOM 484 C SER H 20 -2.920 -4.303 18.132 1.00 0.00 C +ATOM 485 O SER H 20 -1.706 -3.994 18.167 1.00 0.00 O +ATOM 486 CB SER H 20 -4.738 -4.621 19.895 1.00 0.00 C +ATOM 487 OG SER H 20 -4.494 -3.732 20.927 1.00 0.00 O +ATOM 488 H SER H 20 -1.801 -4.978 20.221 1.00 0.00 H +ATOM 489 HA SER H 20 -3.905 -5.918 18.775 1.00 0.00 H +ATOM 490 HB2 SER H 20 -5.299 -4.184 19.235 1.00 0.00 H +ATOM 491 HB3 SER H 20 -5.243 -5.371 20.245 1.00 0.00 H +ATOM 492 HG SER H 20 -5.224 -3.482 21.260 1.00 0.00 H +ATOM 493 N ASP H 21 -3.731 -4.146 17.082 1.00 0.00 N +ATOM 494 CA ASP H 21 -3.234 -3.339 15.908 1.00 0.00 C +ATOM 495 C ASP H 21 -2.971 -1.903 16.442 1.00 0.00 C +ATOM 496 O ASP H 21 -3.799 -1.445 17.228 1.00 0.00 O +ATOM 497 CB ASP H 21 -4.186 -3.304 14.747 1.00 0.00 C +ATOM 498 CG ASP H 21 -4.527 -4.677 14.168 1.00 0.00 C +ATOM 499 OD1 ASP H 21 -3.869 -5.674 14.419 1.00 0.00 O +ATOM 500 OD2 ASP H 21 -5.527 -4.693 13.380 1.00 0.00 O +ATOM 501 H ASP H 21 -4.525 -4.467 17.009 1.00 0.00 H +ATOM 502 HA ASP H 21 -2.432 -3.755 15.556 1.00 0.00 H +ATOM 503 HB2 ASP H 21 -5.007 -2.871 15.029 1.00 0.00 H +ATOM 504 HB3 ASP H 21 -3.803 -2.755 14.045 1.00 0.00 H +ATOM 505 N ALA H 22 -1.887 -1.301 16.026 1.00 0.00 N +ATOM 506 CA ALA H 22 -1.692 0.138 16.461 1.00 0.00 C +ATOM 507 C ALA H 22 -2.641 0.981 15.579 1.00 0.00 C +ATOM 508 O ALA H 22 -3.125 0.534 14.501 1.00 0.00 O +ATOM 509 CB ALA H 22 -0.246 0.455 16.169 1.00 0.00 C +ATOM 510 H ALA H 22 -1.273 -1.641 15.529 1.00 0.00 H +ATOM 511 HA ALA H 22 -1.884 0.310 17.396 1.00 0.00 H +ATOM 512 HB1 ALA H 22 -0.057 1.370 16.428 1.00 0.00 H +ATOM 513 HB2 ALA H 22 0.325 -0.147 16.671 1.00 0.00 H +ATOM 514 HB3 ALA H 22 -0.076 0.346 15.220 1.00 0.00 H +ATOM 515 N GLU H 23 -2.947 2.182 16.046 1.00 0.00 N +ATOM 516 CA GLU H 23 -3.653 3.193 15.251 1.00 0.00 C +ATOM 517 C GLU H 23 -2.602 3.862 14.356 1.00 0.00 C +ATOM 518 O GLU H 23 -1.368 3.729 14.531 1.00 0.00 O +ATOM 519 CB GLU H 23 -4.284 4.267 16.114 1.00 0.00 C +ATOM 520 CG GLU H 23 -4.975 3.850 17.358 1.00 0.00 C +ATOM 521 CD GLU H 23 -5.538 4.796 18.352 1.00 0.00 C +ATOM 522 OE1 GLU H 23 -6.093 5.830 17.986 1.00 0.00 O +ATOM 523 OE2 GLU H 23 -5.523 4.371 19.562 1.00 0.00 O +ATOM 524 H GLU H 23 -2.751 2.442 16.842 1.00 0.00 H +ATOM 525 HA GLU H 23 -4.363 2.761 14.751 1.00 0.00 H +ATOM 526 HB2 GLU H 23 -3.588 4.897 16.358 1.00 0.00 H +ATOM 527 HB3 GLU H 23 -4.924 4.749 15.567 1.00 0.00 H +ATOM 528 HG2 GLU H 23 -5.709 3.279 17.082 1.00 0.00 H +ATOM 529 HG3 GLU H 23 -4.347 3.291 17.842 1.00 0.00 H +ATOM 530 N ILE H 24 -3.042 4.455 13.270 1.00 0.00 N +ATOM 531 CA ILE H 24 -2.116 5.119 12.322 1.00 0.00 C +ATOM 532 C ILE H 24 -1.489 6.287 13.121 1.00 0.00 C +ATOM 533 O ILE H 24 -2.209 6.976 13.880 1.00 0.00 O +ATOM 534 CB ILE H 24 -2.913 5.666 11.079 1.00 0.00 C +ATOM 535 CG1 ILE H 24 -3.805 4.563 10.481 1.00 0.00 C +ATOM 536 CG2 ILE H 24 -2.007 6.384 10.053 1.00 0.00 C +ATOM 537 CD1 ILE H 24 -3.018 3.565 9.601 1.00 0.00 C +ATOM 538 H ILE H 24 -3.871 4.495 13.046 1.00 0.00 H +ATOM 539 HA ILE H 24 -1.441 4.511 11.981 1.00 0.00 H +ATOM 540 HB ILE H 24 -3.511 6.365 11.386 1.00 0.00 H +ATOM 541 HG12 ILE H 24 -4.240 4.079 11.201 1.00 0.00 H +ATOM 542 HG13 ILE H 24 -4.506 4.973 9.950 1.00 0.00 H +ATOM 543 HG21 ILE H 24 -2.546 6.700 9.311 1.00 0.00 H +ATOM 544 HG22 ILE H 24 -1.570 7.138 10.479 1.00 0.00 H +ATOM 545 HG23 ILE H 24 -1.336 5.765 9.725 1.00 0.00 H +ATOM 546 HD11 ILE H 24 -3.625 2.894 9.251 1.00 0.00 H +ATOM 547 HD12 ILE H 24 -2.602 4.040 8.865 1.00 0.00 H +ATOM 548 HD13 ILE H 24 -2.332 3.134 10.135 1.00 0.00 H +ATOM 549 N GLY H 25 -0.232 6.549 12.874 1.00 0.00 N +ATOM 550 CA GLY H 25 0.530 7.625 13.532 1.00 0.00 C +ATOM 551 C GLY H 25 0.748 7.446 15.033 1.00 0.00 C +ATOM 552 O GLY H 25 1.197 8.406 15.674 1.00 0.00 O +ATOM 553 H GLY H 25 0.233 6.103 12.304 1.00 0.00 H +ATOM 554 HA2 GLY H 25 1.396 7.698 13.101 1.00 0.00 H +ATOM 555 HA3 GLY H 25 0.068 8.465 13.385 1.00 0.00 H +ATOM 556 N MET H 26 0.479 6.298 15.625 1.00 0.00 N +ATOM 557 CA MET H 26 0.638 5.997 17.047 1.00 0.00 C +ATOM 558 C MET H 26 2.102 5.951 17.489 1.00 0.00 C +ATOM 559 O MET H 26 2.402 6.363 18.657 1.00 0.00 O +ATOM 560 CB MET H 26 -0.130 4.730 17.354 1.00 0.00 C +ATOM 561 CG MET H 26 -0.565 4.627 18.791 1.00 0.00 C +ATOM 562 SD MET H 26 -0.927 2.852 19.031 1.00 0.00 S +ATOM 563 CE MET H 26 -2.095 2.888 20.374 1.00 0.00 C +ATOM 564 H MET H 26 0.178 5.624 15.183 1.00 0.00 H +ATOM 565 HA MET H 26 0.265 6.721 17.573 1.00 0.00 H +ATOM 566 HB2 MET H 26 -0.913 4.688 16.783 1.00 0.00 H +ATOM 567 HB3 MET H 26 0.423 3.964 17.135 1.00 0.00 H +ATOM 568 HG2 MET H 26 0.132 4.930 19.394 1.00 0.00 H +ATOM 569 HG3 MET H 26 -1.347 5.174 18.964 1.00 0.00 H +ATOM 570 HE1 MET H 26 -2.364 1.982 20.593 1.00 0.00 H +ATOM 571 HE2 MET H 26 -1.683 3.299 21.150 1.00 0.00 H +ATOM 572 HE3 MET H 26 -2.875 3.402 20.111 1.00 0.00 H +ATOM 573 N SER H 27 2.964 5.409 16.682 1.00 0.00 N +ATOM 574 CA SER H 27 4.440 5.314 16.973 1.00 0.00 C +ATOM 575 C SER H 27 5.208 5.807 15.774 1.00 0.00 C +ATOM 576 O SER H 27 5.811 4.974 15.057 1.00 0.00 O +ATOM 577 CB SER H 27 4.956 3.875 17.295 1.00 0.00 C +ATOM 578 OG SER H 27 3.994 3.292 18.157 1.00 0.00 O +ATOM 579 H SER H 27 2.743 5.068 15.924 1.00 0.00 H +ATOM 580 HA SER H 27 4.581 5.853 17.767 1.00 0.00 H +ATOM 581 HB2 SER H 27 5.055 3.353 16.483 1.00 0.00 H +ATOM 582 HB3 SER H 27 5.827 3.907 17.720 1.00 0.00 H +ATOM 583 HG SER H 27 4.063 3.629 18.923 1.00 0.00 H +ATOM 584 N PRO H 28 5.317 7.118 15.639 1.00 0.00 N +ATOM 585 CA PRO H 28 5.959 7.667 14.443 1.00 0.00 C +ATOM 586 C PRO H 28 7.427 7.443 14.415 1.00 0.00 C +ATOM 587 O PRO H 28 8.100 7.787 13.465 1.00 0.00 O +ATOM 588 CB PRO H 28 5.577 9.161 14.440 1.00 0.00 C +ATOM 589 CG PRO H 28 5.063 9.454 15.798 1.00 0.00 C +ATOM 590 CD PRO H 28 4.747 8.144 16.491 1.00 0.00 C +ATOM 591 HA PRO H 28 5.654 7.219 13.639 1.00 0.00 H +ATOM 592 HB2 PRO H 28 6.345 9.715 14.233 1.00 0.00 H +ATOM 593 HB3 PRO H 28 4.904 9.346 13.767 1.00 0.00 H +ATOM 594 HG2 PRO H 28 5.721 9.953 16.306 1.00 0.00 H +ATOM 595 HG3 PRO H 28 4.268 10.007 15.745 1.00 0.00 H +ATOM 596 HD2 PRO H 28 5.133 8.116 17.380 1.00 0.00 H +ATOM 597 HD3 PRO H 28 3.790 8.023 16.593 1.00 0.00 H +ATOM 598 N TRP H 29 8.043 7.037 15.530 1.00 0.00 N +ATOM 599 CA TRP H 29 9.491 6.752 15.541 1.00 0.00 C +ATOM 600 C TRP H 29 9.788 5.266 15.222 1.00 0.00 C +ATOM 601 O TRP H 29 11.025 4.924 15.229 1.00 0.00 O +ATOM 602 CB TRP H 29 10.010 7.107 16.940 1.00 0.00 C +ATOM 603 CG TRP H 29 8.995 6.693 17.970 1.00 0.00 C +ATOM 604 CD1 TRP H 29 8.835 5.446 18.506 1.00 0.00 C +ATOM 605 CD2 TRP H 29 8.043 7.558 18.644 1.00 0.00 C +ATOM 606 NE1 TRP H 29 7.895 5.471 19.463 1.00 0.00 N +ATOM 607 CE2 TRP H 29 7.339 6.751 19.553 1.00 0.00 C +ATOM 608 CE3 TRP H 29 7.714 8.917 18.533 1.00 0.00 C +ATOM 609 CZ2 TRP H 29 6.302 7.234 20.354 1.00 0.00 C +ATOM 610 CZ3 TRP H 29 6.742 9.445 19.398 1.00 0.00 C +ATOM 611 CH2 TRP H 29 6.026 8.626 20.265 1.00 0.00 C +ATOM 612 H TRP H 29 7.649 6.920 16.285 1.00 0.00 H +ATOM 613 HA TRP H 29 9.933 7.277 14.856 1.00 0.00 H +ATOM 614 HB2 TRP H 29 10.855 6.660 17.106 1.00 0.00 H +ATOM 615 HB3 TRP H 29 10.177 8.060 17.001 1.00 0.00 H +ATOM 616 HD1 TRP H 29 9.309 4.690 18.245 1.00 0.00 H +ATOM 617 HE1 TRP H 29 7.668 4.799 19.949 1.00 0.00 H +ATOM 618 HE3 TRP H 29 8.131 9.457 17.900 1.00 0.00 H +ATOM 619 HZ2 TRP H 29 5.817 6.674 20.916 1.00 0.00 H +ATOM 620 HZ3 TRP H 29 6.574 10.360 19.391 1.00 0.00 H +ATOM 621 HH2 TRP H 29 5.356 8.995 20.795 1.00 0.00 H +ATOM 622 N GLN H 30 8.800 4.432 14.995 1.00 0.00 N +ATOM 623 CA GLN H 30 9.037 2.979 14.725 1.00 0.00 C +ATOM 624 C GLN H 30 9.729 2.808 13.386 1.00 0.00 C +ATOM 625 O GLN H 30 9.218 3.465 12.423 1.00 0.00 O +ATOM 626 CB GLN H 30 7.764 2.171 14.719 1.00 0.00 C +ATOM 627 CG GLN H 30 7.917 0.683 14.535 1.00 0.00 C +ATOM 628 CD GLN H 30 8.451 -0.074 15.731 1.00 0.00 C +ATOM 629 OE1 GLN H 30 8.190 0.174 16.910 1.00 0.00 O +ATOM 630 NE2 GLN H 30 9.231 -1.090 15.387 1.00 0.00 N +ATOM 631 H GLN H 30 7.972 4.663 14.987 1.00 0.00 H +ATOM 632 HA GLN H 30 9.595 2.650 15.447 1.00 0.00 H +ATOM 633 HB2 GLN H 30 7.300 2.328 15.556 1.00 0.00 H +ATOM 634 HB3 GLN H 30 7.193 2.508 14.011 1.00 0.00 H +ATOM 635 HG2 GLN H 30 7.052 0.312 14.298 1.00 0.00 H +ATOM 636 HG3 GLN H 30 8.509 0.526 13.783 1.00 0.00 H +ATOM 637 HE21 GLN H 30 9.398 -1.242 14.557 1.00 0.00 H +ATOM 638 HE22 GLN H 30 9.570 -1.597 15.994 1.00 0.00 H +ATOM 639 N VAL H 31 10.843 2.129 13.369 1.00 0.00 N +ATOM 640 CA VAL H 31 11.589 1.842 12.131 1.00 0.00 C +ATOM 641 C VAL H 31 11.581 0.311 11.867 1.00 0.00 C +ATOM 642 O VAL H 31 11.601 -0.476 12.884 1.00 0.00 O +ATOM 643 CB VAL H 31 13.048 2.285 12.289 1.00 0.00 C +ATOM 644 CG1 VAL H 31 13.941 1.898 11.100 1.00 0.00 C +ATOM 645 CG2 VAL H 31 13.228 3.749 12.728 1.00 0.00 C +ATOM 646 H VAL H 31 11.210 1.808 14.077 1.00 0.00 H +ATOM 647 HA VAL H 31 11.171 2.318 11.397 1.00 0.00 H +ATOM 648 HB VAL H 31 13.370 1.764 13.041 1.00 0.00 H +ATOM 649 HG11 VAL H 31 14.847 2.206 11.262 1.00 0.00 H +ATOM 650 HG12 VAL H 31 13.941 0.934 10.996 1.00 0.00 H +ATOM 651 HG13 VAL H 31 13.600 2.310 10.291 1.00 0.00 H +ATOM 652 HG21 VAL H 31 14.174 3.950 12.805 1.00 0.00 H +ATOM 653 HG22 VAL H 31 12.825 4.336 12.069 1.00 0.00 H +ATOM 654 HG23 VAL H 31 12.798 3.885 13.587 1.00 0.00 H +ATOM 655 N MET H 32 11.676 -0.086 10.617 1.00 0.00 N +ATOM 656 CA MET H 32 11.774 -1.509 10.181 1.00 0.00 C +ATOM 657 C MET H 32 13.181 -1.775 9.644 1.00 0.00 C +ATOM 658 O MET H 32 13.559 -1.068 8.691 1.00 0.00 O +ATOM 659 CB MET H 32 10.804 -1.942 9.079 1.00 0.00 C +ATOM 660 CG MET H 32 11.084 -3.293 8.475 1.00 0.00 C +ATOM 661 SD MET H 32 9.747 -3.839 7.320 1.00 0.00 S +ATOM 662 CE MET H 32 8.350 -3.934 8.352 1.00 0.00 C +ATOM 663 H MET H 32 11.688 0.467 9.959 1.00 0.00 H +ATOM 664 HA MET H 32 11.549 -2.017 10.976 1.00 0.00 H +ATOM 665 HB2 MET H 32 9.905 -1.946 9.442 1.00 0.00 H +ATOM 666 HB3 MET H 32 10.822 -1.278 8.373 1.00 0.00 H +ATOM 667 HG2 MET H 32 11.928 -3.263 7.998 1.00 0.00 H +ATOM 668 HG3 MET H 32 11.183 -3.947 9.184 1.00 0.00 H +ATOM 669 HE1 MET H 32 7.582 -4.217 7.832 1.00 0.00 H +ATOM 670 HE2 MET H 32 8.514 -4.575 9.061 1.00 0.00 H +ATOM 671 HE3 MET H 32 8.174 -3.062 8.740 1.00 0.00 H +ATOM 672 N LEU H 33 13.874 -2.705 10.260 1.00 0.00 N +ATOM 673 CA LEU H 33 15.201 -3.120 9.737 1.00 0.00 C +ATOM 674 C LEU H 33 14.880 -4.190 8.635 1.00 0.00 C +ATOM 675 O LEU H 33 14.121 -5.187 8.863 1.00 0.00 O +ATOM 676 CB LEU H 33 16.206 -3.507 10.773 1.00 0.00 C +ATOM 677 CG LEU H 33 16.959 -2.535 11.636 1.00 0.00 C +ATOM 678 CD1 LEU H 33 18.123 -3.143 12.430 1.00 0.00 C +ATOM 679 CD2 LEU H 33 17.551 -1.389 10.772 1.00 0.00 C +ATOM 680 H LEU H 33 13.618 -3.115 10.971 1.00 0.00 H +ATOM 681 HA LEU H 33 15.682 -2.372 9.349 1.00 0.00 H +ATOM 682 HB2 LEU H 33 15.746 -4.106 11.382 1.00 0.00 H +ATOM 683 HB3 LEU H 33 16.878 -4.032 10.312 1.00 0.00 H +ATOM 684 HG LEU H 33 16.298 -2.219 12.271 1.00 0.00 H +ATOM 685 HD11 LEU H 33 18.552 -2.451 12.957 1.00 0.00 H +ATOM 686 HD12 LEU H 33 17.786 -3.836 13.020 1.00 0.00 H +ATOM 687 HD13 LEU H 33 18.768 -3.528 11.816 1.00 0.00 H +ATOM 688 HD21 LEU H 33 18.034 -0.770 11.342 1.00 0.00 H +ATOM 689 HD22 LEU H 33 18.157 -1.761 10.113 1.00 0.00 H +ATOM 690 HD23 LEU H 33 16.832 -0.919 10.321 1.00 0.00 H +ATOM 691 N PHE H 34 15.433 -3.915 7.474 1.00 0.00 N +ATOM 692 CA PHE H 34 15.085 -4.723 6.302 1.00 0.00 C +ATOM 693 C PHE H 34 16.285 -5.121 5.473 1.00 0.00 C +ATOM 694 O PHE H 34 17.097 -4.293 5.020 1.00 0.00 O +ATOM 695 CB PHE H 34 14.130 -3.847 5.435 1.00 0.00 C +ATOM 696 CG PHE H 34 13.480 -4.589 4.304 1.00 0.00 C +ATOM 697 CD1 PHE H 34 12.418 -5.450 4.563 1.00 0.00 C +ATOM 698 CD2 PHE H 34 13.976 -4.438 2.991 1.00 0.00 C +ATOM 699 CE1 PHE H 34 11.773 -6.141 3.587 1.00 0.00 C +ATOM 700 CE2 PHE H 34 13.351 -5.136 1.955 1.00 0.00 C +ATOM 701 CZ PHE H 34 12.258 -5.979 2.283 1.00 0.00 C +ATOM 702 H PHE H 34 15.999 -3.283 7.333 1.00 0.00 H +ATOM 703 HA PHE H 34 14.677 -5.551 6.599 1.00 0.00 H +ATOM 704 HB2 PHE H 34 13.439 -3.476 6.006 1.00 0.00 H +ATOM 705 HB3 PHE H 34 14.631 -3.099 5.073 1.00 0.00 H +ATOM 706 HD1 PHE H 34 12.137 -5.557 5.443 1.00 0.00 H +ATOM 707 HD2 PHE H 34 14.704 -3.885 2.819 1.00 0.00 H +ATOM 708 HE1 PHE H 34 11.048 -6.692 3.775 1.00 0.00 H +ATOM 709 HE2 PHE H 34 13.643 -5.051 1.076 1.00 0.00 H +ATOM 710 HZ PHE H 34 11.842 -6.448 1.596 1.00 0.00 H +ATOM 711 N ARG H 35 16.283 -6.418 5.219 1.00 0.00 N +ATOM 712 CA ARG H 35 17.306 -7.119 4.412 1.00 0.00 C +ATOM 713 C ARG H 35 17.081 -6.989 2.896 1.00 0.00 C +ATOM 714 O ARG H 35 15.998 -7.252 2.378 1.00 0.00 O +ATOM 715 CB ARG H 35 17.297 -8.599 4.807 1.00 0.00 C +ATOM 716 CG ARG H 35 18.713 -9.178 4.804 1.00 0.00 C +ATOM 717 CD ARG H 35 18.630 -10.627 5.271 1.00 0.00 C +ATOM 718 NE ARG H 35 19.856 -11.218 4.743 1.00 0.00 N +ATOM 719 CZ ARG H 35 20.312 -12.459 4.962 1.00 0.00 C +ATOM 720 NH1 ARG H 35 19.708 -13.401 5.686 1.00 0.00 N +ATOM 721 NH2 ARG H 35 21.554 -12.592 4.459 1.00 0.00 N +ATOM 722 H ARG H 35 15.671 -6.944 5.516 1.00 0.00 H +ATOM 723 HA ARG H 35 18.163 -6.705 4.597 1.00 0.00 H +ATOM 724 HB2 ARG H 35 16.905 -8.699 5.689 1.00 0.00 H +ATOM 725 HB3 ARG H 35 16.739 -9.098 4.190 1.00 0.00 H +ATOM 726 HG2 ARG H 35 19.097 -9.130 3.915 1.00 0.00 H +ATOM 727 HG3 ARG H 35 19.290 -8.665 5.391 1.00 0.00 H +ATOM 728 HD2 ARG H 35 18.589 -10.690 6.238 1.00 0.00 H +ATOM 729 HD3 ARG H 35 17.840 -11.071 4.924 1.00 0.00 H +ATOM 730 HE ARG H 35 20.337 -10.716 4.237 1.00 0.00 H +ATOM 731 HH11 ARG H 35 18.953 -13.235 6.064 1.00 0.00 H +ATOM 732 HH12 ARG H 35 20.073 -14.175 5.775 1.00 0.00 H +ATOM 733 HH21 ARG H 35 21.933 -11.927 4.067 1.00 0.00 H +ATOM 734 HH22 ARG H 35 21.969 -13.342 4.530 1.00 0.00 H +ATOM 735 N LYS H 36 18.170 -6.595 2.247 1.00 0.00 N +ATOM 736 CA LYS H 36 18.217 -6.354 0.819 1.00 0.00 C +ATOM 737 C LYS H 36 18.028 -7.649 0.028 1.00 0.00 C +ATOM 738 O LYS H 36 17.414 -7.570 -1.075 1.00 0.00 O +ATOM 739 CB LYS H 36 19.483 -5.680 0.368 1.00 0.00 C +ATOM 740 CG LYS H 36 19.488 -4.154 0.375 1.00 0.00 C +ATOM 741 CD LYS H 36 20.910 -3.596 0.313 1.00 0.00 C +ATOM 742 CE LYS H 36 21.107 -2.344 -0.483 1.00 0.00 C +ATOM 743 NZ LYS H 36 22.441 -1.729 -0.215 1.00 0.00 N +ATOM 744 H LYS H 36 18.922 -6.458 2.640 1.00 0.00 H +ATOM 745 HA LYS H 36 17.481 -5.748 0.639 1.00 0.00 H +ATOM 746 HB2 LYS H 36 20.208 -5.988 0.934 1.00 0.00 H +ATOM 747 HB3 LYS H 36 19.681 -5.979 -0.533 1.00 0.00 H +ATOM 748 HG2 LYS H 36 18.977 -3.824 -0.381 1.00 0.00 H +ATOM 749 HG3 LYS H 36 19.048 -3.832 1.177 1.00 0.00 H +ATOM 750 HD2 LYS H 36 21.209 -3.428 1.220 1.00 0.00 H +ATOM 751 HD3 LYS H 36 21.489 -4.282 -0.054 1.00 0.00 H +ATOM 752 HE2 LYS H 36 21.026 -2.544 -1.429 1.00 0.00 H +ATOM 753 HE3 LYS H 36 20.407 -1.708 -0.267 1.00 0.00 H +ATOM 754 HZ1 LYS H 36 22.475 -0.920 -0.584 1.00 0.00 H +ATOM 755 HZ2 LYS H 36 22.565 -1.660 0.664 1.00 0.00 H +ATOM 756 HZ3 LYS H 36 23.080 -2.241 -0.565 1.00 0.00 H +ATOM 757 N SER H 36A 18.385 -8.810 0.609 1.00 0.00 N +ATOM 758 CA SER H 36A 18.194 -10.070 -0.177 1.00 0.00 C +ATOM 759 C SER H 36A 18.810 -11.257 0.583 1.00 0.00 C +ATOM 760 O SER H 36A 19.990 -11.211 0.887 1.00 0.00 O +ATOM 761 CB SER H 36A 18.812 -10.006 -1.580 1.00 0.00 C +ATOM 762 OG SER H 36A 17.895 -10.463 -2.614 1.00 0.00 O +ATOM 763 H SER H 36A 18.716 -8.900 1.398 1.00 0.00 H +ATOM 764 HA SER H 36A 17.237 -10.185 -0.285 1.00 0.00 H +ATOM 765 HB2 SER H 36A 19.081 -9.094 -1.770 1.00 0.00 H +ATOM 766 HB3 SER H 36A 19.616 -10.549 -1.601 1.00 0.00 H +ATOM 767 HG SER H 36A 17.223 -9.960 -2.635 1.00 0.00 H +ATOM 768 N PRO H 37 18.003 -12.232 0.913 1.00 0.00 N +ATOM 769 CA PRO H 37 16.555 -12.251 0.619 1.00 0.00 C +ATOM 770 C PRO H 37 15.951 -10.960 1.201 1.00 0.00 C +ATOM 771 O PRO H 37 16.508 -10.357 2.136 1.00 0.00 O +ATOM 772 CB PRO H 37 16.056 -13.518 1.297 1.00 0.00 C +ATOM 773 CG PRO H 37 17.159 -14.096 2.120 1.00 0.00 C +ATOM 774 CD PRO H 37 18.410 -13.319 1.783 1.00 0.00 C +ATOM 775 HA PRO H 37 16.316 -12.268 -0.321 1.00 0.00 H +ATOM 776 HB2 PRO H 37 15.289 -13.319 1.857 1.00 0.00 H +ATOM 777 HB3 PRO H 37 15.762 -14.160 0.632 1.00 0.00 H +ATOM 778 HG2 PRO H 37 16.955 -14.026 3.066 1.00 0.00 H +ATOM 779 HG3 PRO H 37 17.277 -15.039 1.924 1.00 0.00 H +ATOM 780 HD2 PRO H 37 18.831 -12.977 2.588 1.00 0.00 H +ATOM 781 HD3 PRO H 37 19.061 -13.888 1.342 1.00 0.00 H +ATOM 782 N GLN H 38 14.913 -10.445 0.593 1.00 0.00 N +ATOM 783 CA GLN H 38 14.265 -9.217 1.089 1.00 0.00 C +ATOM 784 C GLN H 38 13.513 -9.687 2.318 1.00 0.00 C +ATOM 785 O GLN H 38 12.588 -10.519 2.086 1.00 0.00 O +ATOM 786 CB GLN H 38 13.344 -8.552 0.065 1.00 0.00 C +ATOM 787 CG GLN H 38 14.173 -7.997 -1.061 1.00 0.00 C +ATOM 788 CD GLN H 38 13.712 -6.837 -1.876 1.00 0.00 C +ATOM 789 OE1 GLN H 38 12.538 -6.453 -1.984 1.00 0.00 O +ATOM 790 NE2 GLN H 38 14.739 -6.198 -2.498 1.00 0.00 N +ATOM 791 H GLN H 38 14.553 -10.779 -0.113 1.00 0.00 H +ATOM 792 HA GLN H 38 14.913 -8.521 1.281 1.00 0.00 H +ATOM 793 HB2 GLN H 38 12.705 -9.196 -0.277 1.00 0.00 H +ATOM 794 HB3 GLN H 38 12.834 -7.842 0.486 1.00 0.00 H +ATOM 795 HG2 GLN H 38 15.032 -7.751 -0.683 1.00 0.00 H +ATOM 796 HG3 GLN H 38 14.334 -8.728 -1.678 1.00 0.00 H +ATOM 797 HE21 GLN H 38 15.544 -6.486 -2.405 1.00 0.00 H +ATOM 798 HE22 GLN H 38 14.583 -5.506 -2.984 1.00 0.00 H +ATOM 799 N GLU H 39 14.002 -9.326 3.511 1.00 0.00 N +ATOM 800 CA GLU H 39 13.228 -9.808 4.705 1.00 0.00 C +ATOM 801 C GLU H 39 13.398 -8.879 5.901 1.00 0.00 C +ATOM 802 O GLU H 39 14.351 -8.081 5.926 1.00 0.00 O +ATOM 803 CB GLU H 39 13.670 -11.241 5.000 1.00 0.00 C +ATOM 804 CG GLU H 39 15.159 -11.466 5.098 1.00 0.00 C +ATOM 805 CD GLU H 39 15.655 -12.691 5.808 1.00 0.00 C +ATOM 806 OE1 GLU H 39 15.051 -13.727 5.466 1.00 0.00 O +ATOM 807 OE2 GLU H 39 16.607 -12.707 6.597 1.00 0.00 O +ATOM 808 H GLU H 39 14.704 -8.853 3.661 1.00 0.00 H +ATOM 809 HA GLU H 39 12.277 -9.801 4.515 1.00 0.00 H +ATOM 810 HB2 GLU H 39 13.263 -11.521 5.835 1.00 0.00 H +ATOM 811 HB3 GLU H 39 13.318 -11.819 4.305 1.00 0.00 H +ATOM 812 HG2 GLU H 39 15.514 -11.485 4.196 1.00 0.00 H +ATOM 813 HG3 GLU H 39 15.545 -10.693 5.539 1.00 0.00 H +ATOM 814 N LEU H 40 12.450 -8.884 6.835 1.00 0.00 N +ATOM 815 CA LEU H 40 12.497 -8.073 8.046 1.00 0.00 C +ATOM 816 C LEU H 40 13.561 -8.751 8.930 1.00 0.00 C +ATOM 817 O LEU H 40 13.323 -9.949 9.117 1.00 0.00 O +ATOM 818 CB LEU H 40 11.143 -8.136 8.762 1.00 0.00 C +ATOM 819 CG LEU H 40 11.017 -7.797 10.229 1.00 0.00 C +ATOM 820 CD1 LEU H 40 11.018 -6.299 10.487 1.00 0.00 C +ATOM 821 CD2 LEU H 40 9.699 -8.354 10.782 1.00 0.00 C +ATOM 822 H LEU H 40 11.744 -9.372 6.779 1.00 0.00 H +ATOM 823 HA LEU H 40 12.699 -7.143 7.857 1.00 0.00 H +ATOM 824 HB2 LEU H 40 10.541 -7.546 8.282 1.00 0.00 H +ATOM 825 HB3 LEU H 40 10.805 -9.038 8.650 1.00 0.00 H +ATOM 826 HG LEU H 40 11.787 -8.192 10.667 1.00 0.00 H +ATOM 827 HD11 LEU H 40 10.935 -6.134 11.439 1.00 0.00 H +ATOM 828 HD12 LEU H 40 11.848 -5.915 10.164 1.00 0.00 H +ATOM 829 HD13 LEU H 40 10.271 -5.890 10.023 1.00 0.00 H +ATOM 830 HD21 LEU H 40 9.624 -8.133 11.724 1.00 0.00 H +ATOM 831 HD22 LEU H 40 8.954 -7.964 10.298 1.00 0.00 H +ATOM 832 HD23 LEU H 40 9.684 -9.318 10.674 1.00 0.00 H +ATOM 833 N LEU H 41 14.517 -8.002 9.365 1.00 0.00 N +ATOM 834 CA LEU H 41 15.598 -8.328 10.270 1.00 0.00 C +ATOM 835 C LEU H 41 15.267 -8.048 11.739 1.00 0.00 C +ATOM 836 O LEU H 41 15.250 -8.943 12.602 1.00 0.00 O +ATOM 837 CB LEU H 41 16.816 -7.494 9.833 1.00 0.00 C +ATOM 838 CG LEU H 41 18.037 -8.275 9.433 1.00 0.00 C +ATOM 839 CD1 LEU H 41 17.643 -9.425 8.468 1.00 0.00 C +ATOM 840 CD2 LEU H 41 19.033 -7.339 8.744 1.00 0.00 C +ATOM 841 H LEU H 41 14.568 -7.181 9.113 1.00 0.00 H +ATOM 842 HA LEU H 41 15.771 -9.281 10.220 1.00 0.00 H +ATOM 843 HB2 LEU H 41 16.552 -6.935 9.086 1.00 0.00 H +ATOM 844 HB3 LEU H 41 17.057 -6.900 10.561 1.00 0.00 H +ATOM 845 HG LEU H 41 18.445 -8.658 10.225 1.00 0.00 H +ATOM 846 HD11 LEU H 41 18.437 -9.922 8.216 1.00 0.00 H +ATOM 847 HD12 LEU H 41 17.017 -10.019 8.911 1.00 0.00 H +ATOM 848 HD13 LEU H 41 17.229 -9.053 7.673 1.00 0.00 H +ATOM 849 HD21 LEU H 41 19.822 -7.840 8.485 1.00 0.00 H +ATOM 850 HD22 LEU H 41 18.622 -6.953 7.955 1.00 0.00 H +ATOM 851 HD23 LEU H 41 19.287 -6.630 9.355 1.00 0.00 H +ATOM 852 N CYS H 42 14.758 -6.846 12.016 1.00 0.00 N +ATOM 853 CA CYS H 42 14.475 -6.375 13.376 1.00 0.00 C +ATOM 854 C CYS H 42 13.658 -5.064 13.330 1.00 0.00 C +ATOM 855 O CYS H 42 13.593 -4.452 12.257 1.00 0.00 O +ATOM 856 CB CYS H 42 15.875 -5.980 14.007 1.00 0.00 C +ATOM 857 SG CYS H 42 16.730 -7.410 14.849 1.00 0.00 S +ATOM 858 H CYS H 42 14.564 -6.270 11.408 1.00 0.00 H +ATOM 859 HA CYS H 42 13.993 -7.058 13.868 1.00 0.00 H +ATOM 860 HB2 CYS H 42 16.451 -5.632 13.309 1.00 0.00 H +ATOM 861 HB3 CYS H 42 15.744 -5.265 14.649 1.00 0.00 H +ATOM 862 N GLY H 43 13.349 -4.614 14.537 1.00 0.00 N +ATOM 863 CA GLY H 43 12.700 -3.329 14.828 1.00 0.00 C +ATOM 864 C GLY H 43 13.798 -2.299 15.109 1.00 0.00 C +ATOM 865 O GLY H 43 15.003 -2.705 15.233 1.00 0.00 O +ATOM 866 H GLY H 43 13.518 -5.067 15.248 1.00 0.00 H +ATOM 867 HA2 GLY H 43 12.154 -3.047 14.077 1.00 0.00 H +ATOM 868 HA3 GLY H 43 12.109 -3.413 15.593 1.00 0.00 H +ATOM 869 N ALA H 44 13.416 -1.027 15.236 1.00 0.00 N +ATOM 870 CA ALA H 44 14.404 0.026 15.518 1.00 0.00 C +ATOM 871 C ALA H 44 13.579 1.294 15.821 1.00 0.00 C +ATOM 872 O ALA H 44 12.361 1.111 15.800 1.00 0.00 O +ATOM 873 CB ALA H 44 15.423 0.148 14.387 1.00 0.00 C +ATOM 874 H ALA H 44 12.604 -0.753 15.164 1.00 0.00 H +ATOM 875 HA ALA H 44 14.966 -0.168 16.285 1.00 0.00 H +ATOM 876 HB1 ALA H 44 16.060 0.848 14.599 1.00 0.00 H +ATOM 877 HB2 ALA H 44 15.892 -0.695 14.281 1.00 0.00 H +ATOM 878 HB3 ALA H 44 14.965 0.368 13.561 1.00 0.00 H +ATOM 879 N SER H 45 14.216 2.392 16.217 1.00 0.00 N +ATOM 880 CA SER H 45 13.587 3.640 16.522 1.00 0.00 C +ATOM 881 C SER H 45 14.309 4.898 16.025 1.00 0.00 C +ATOM 882 O SER H 45 15.574 5.029 16.161 1.00 0.00 O +ATOM 883 CB SER H 45 13.241 3.784 18.027 1.00 0.00 C +ATOM 884 OG SER H 45 14.461 4.140 18.627 1.00 0.00 O +ATOM 885 H SER H 45 15.070 2.416 16.316 1.00 0.00 H +ATOM 886 HA SER H 45 12.767 3.591 16.006 1.00 0.00 H +ATOM 887 HB2 SER H 45 12.563 4.463 18.172 1.00 0.00 H +ATOM 888 HB3 SER H 45 12.895 2.955 18.392 1.00 0.00 H +ATOM 889 HG SER H 45 14.381 4.113 19.463 1.00 0.00 H +ATOM 890 N LEU H 46 13.476 5.869 15.563 1.00 0.00 N +ATOM 891 CA LEU H 46 14.095 7.146 15.069 1.00 0.00 C +ATOM 892 C LEU H 46 14.275 8.134 16.229 1.00 0.00 C +ATOM 893 O LEU H 46 13.216 8.467 16.832 1.00 0.00 O +ATOM 894 CB LEU H 46 13.062 7.649 14.035 1.00 0.00 C +ATOM 895 CG LEU H 46 13.514 8.471 12.851 1.00 0.00 C +ATOM 896 CD1 LEU H 46 12.742 9.787 12.717 1.00 0.00 C +ATOM 897 CD2 LEU H 46 14.983 8.754 12.783 1.00 0.00 C +ATOM 898 H LEU H 46 12.618 5.823 15.526 1.00 0.00 H +ATOM 899 HA LEU H 46 14.980 7.036 14.687 1.00 0.00 H +ATOM 900 HB2 LEU H 46 12.601 6.870 13.686 1.00 0.00 H +ATOM 901 HB3 LEU H 46 12.405 8.175 14.517 1.00 0.00 H +ATOM 902 HG LEU H 46 13.309 7.890 12.101 1.00 0.00 H +ATOM 903 HD11 LEU H 46 13.068 10.276 11.945 1.00 0.00 H +ATOM 904 HD12 LEU H 46 11.797 9.598 12.604 1.00 0.00 H +ATOM 905 HD13 LEU H 46 12.871 10.321 13.516 1.00 0.00 H +ATOM 906 HD21 LEU H 46 15.174 9.284 11.994 1.00 0.00 H +ATOM 907 HD22 LEU H 46 15.255 9.244 13.575 1.00 0.00 H +ATOM 908 HD23 LEU H 46 15.472 7.918 12.737 1.00 0.00 H +ATOM 909 N ILE H 47 15.469 8.608 16.559 1.00 0.00 N +ATOM 910 CA ILE H 47 15.786 9.540 17.586 1.00 0.00 C +ATOM 911 C ILE H 47 16.181 10.954 17.088 1.00 0.00 C +ATOM 912 O ILE H 47 16.237 11.901 17.889 1.00 0.00 O +ATOM 913 CB ILE H 47 16.832 8.993 18.645 1.00 0.00 C +ATOM 914 CG1 ILE H 47 18.212 8.879 17.988 1.00 0.00 C +ATOM 915 CG2 ILE H 47 16.325 7.679 19.264 1.00 0.00 C +ATOM 916 CD1 ILE H 47 19.387 8.166 18.673 1.00 0.00 C +ATOM 917 H ILE H 47 16.174 8.357 16.135 1.00 0.00 H +ATOM 918 HA ILE H 47 14.939 9.648 18.046 1.00 0.00 H +ATOM 919 HB ILE H 47 16.926 9.614 19.384 1.00 0.00 H +ATOM 920 HG12 ILE H 47 18.079 8.440 17.134 1.00 0.00 H +ATOM 921 HG13 ILE H 47 18.507 9.784 17.799 1.00 0.00 H +ATOM 922 HG21 ILE H 47 16.972 7.354 19.909 1.00 0.00 H +ATOM 923 HG22 ILE H 47 15.477 7.836 19.708 1.00 0.00 H +ATOM 924 HG23 ILE H 47 16.206 7.017 18.565 1.00 0.00 H +ATOM 925 HD11 ILE H 47 20.167 8.202 18.098 1.00 0.00 H +ATOM 926 HD12 ILE H 47 19.586 8.605 19.515 1.00 0.00 H +ATOM 927 HD13 ILE H 47 19.151 7.240 18.839 1.00 0.00 H +ATOM 928 N SER H 48 16.496 11.113 15.820 1.00 0.00 N +ATOM 929 CA SER H 48 16.783 12.442 15.259 1.00 0.00 C +ATOM 930 C SER H 48 16.625 12.319 13.763 1.00 0.00 C +ATOM 931 O SER H 48 16.315 11.184 13.284 1.00 0.00 O +ATOM 932 CB SER H 48 18.100 13.040 15.681 1.00 0.00 C +ATOM 933 OG SER H 48 18.999 12.905 14.604 1.00 0.00 O +ATOM 934 H SER H 48 16.553 10.468 15.254 1.00 0.00 H +ATOM 935 HA SER H 48 16.154 13.086 15.620 1.00 0.00 H +ATOM 936 HB2 SER H 48 17.989 13.974 15.916 1.00 0.00 H +ATOM 937 HB3 SER H 48 18.442 12.588 16.468 1.00 0.00 H +ATOM 938 HG SER H 48 19.618 12.380 14.820 1.00 0.00 H +ATOM 939 N ASP H 49 16.938 13.342 12.980 1.00 0.00 N +ATOM 940 CA ASP H 49 16.630 13.106 11.524 1.00 0.00 C +ATOM 941 C ASP H 49 17.663 12.315 10.796 1.00 0.00 C +ATOM 942 O ASP H 49 17.395 11.931 9.629 1.00 0.00 O +ATOM 943 CB ASP H 49 16.218 14.399 10.839 1.00 0.00 C +ATOM 944 CG ASP H 49 17.421 15.292 10.699 1.00 0.00 C +ATOM 945 OD1 ASP H 49 18.304 15.200 11.582 1.00 0.00 O +ATOM 946 OD2 ASP H 49 17.543 16.014 9.706 1.00 0.00 O +ATOM 947 H ASP H 49 17.284 14.096 13.206 1.00 0.00 H +ATOM 948 HA ASP H 49 15.859 12.519 11.490 1.00 0.00 H +ATOM 949 HB2 ASP H 49 15.840 14.209 9.966 1.00 0.00 H +ATOM 950 HB3 ASP H 49 15.529 14.846 11.355 1.00 0.00 H +ATOM 951 N ARG H 50 18.776 12.036 11.410 1.00 0.00 N +ATOM 952 CA ARG H 50 19.827 11.240 10.736 1.00 0.00 C +ATOM 953 C ARG H 50 20.208 9.982 11.549 1.00 0.00 C +ATOM 954 O ARG H 50 21.200 9.420 11.047 1.00 0.00 O +ATOM 955 CB ARG H 50 21.125 12.073 10.687 1.00 0.00 C +ATOM 956 CG ARG H 50 21.490 12.547 9.296 1.00 0.00 C +ATOM 957 CD ARG H 50 22.769 13.336 9.403 1.00 0.00 C +ATOM 958 NE ARG H 50 23.918 12.500 8.955 1.00 0.00 N +ATOM 959 CZ ARG H 50 23.906 11.914 7.728 1.00 0.00 C +ATOM 960 NH1 ARG H 50 22.797 12.076 7.014 1.00 0.00 N +ATOM 961 NH2 ARG H 50 24.924 11.166 7.310 1.00 0.00 N +ATOM 962 H ARG H 50 18.966 12.284 12.211 1.00 0.00 H +ATOM 963 HA ARG H 50 19.480 10.998 9.863 1.00 0.00 H +ATOM 964 HB2 ARG H 50 21.028 12.844 11.268 1.00 0.00 H +ATOM 965 HB3 ARG H 50 21.855 11.541 11.041 1.00 0.00 H +ATOM 966 HG2 ARG H 50 21.605 11.792 8.698 1.00 0.00 H +ATOM 967 HG3 ARG H 50 20.781 13.096 8.926 1.00 0.00 H +ATOM 968 HD2 ARG H 50 22.711 14.138 8.860 1.00 0.00 H +ATOM 969 HD3 ARG H 50 22.906 13.624 10.319 1.00 0.00 H +ATOM 970 HE ARG H 50 24.593 12.387 9.476 1.00 0.00 H +ATOM 971 HH11 ARG H 50 22.141 12.530 7.335 1.00 0.00 H +ATOM 972 HH12 ARG H 50 22.735 11.727 6.231 1.00 0.00 H +ATOM 973 HH21 ARG H 50 25.607 11.046 7.819 1.00 0.00 H +ATOM 974 HH22 ARG H 50 24.899 10.803 6.531 1.00 0.00 H +ATOM 975 N TRP H 51 19.654 9.724 12.693 1.00 0.00 N +ATOM 976 CA TRP H 51 20.030 8.631 13.607 1.00 0.00 C +ATOM 977 C TRP H 51 18.917 7.662 14.010 1.00 0.00 C +ATOM 978 O TRP H 51 17.773 8.025 14.322 1.00 0.00 O +ATOM 979 CB TRP H 51 20.697 9.180 14.869 1.00 0.00 C +ATOM 980 CG TRP H 51 22.022 9.832 14.664 1.00 0.00 C +ATOM 981 CD1 TRP H 51 22.246 11.193 14.568 1.00 0.00 C +ATOM 982 CD2 TRP H 51 23.305 9.225 14.503 1.00 0.00 C +ATOM 983 NE1 TRP H 51 23.575 11.464 14.335 1.00 0.00 N +ATOM 984 CE2 TRP H 51 24.249 10.268 14.327 1.00 0.00 C +ATOM 985 CE3 TRP H 51 23.751 7.912 14.491 1.00 0.00 C +ATOM 986 CZ2 TRP H 51 25.618 10.033 14.204 1.00 0.00 C +ATOM 987 CZ3 TRP H 51 25.092 7.671 14.334 1.00 0.00 C +ATOM 988 CH2 TRP H 51 26.007 8.697 14.187 1.00 0.00 C +ATOM 989 H TRP H 51 19.005 10.198 12.999 1.00 0.00 H +ATOM 990 HA TRP H 51 20.648 8.103 13.078 1.00 0.00 H +ATOM 991 HB2 TRP H 51 20.098 9.823 15.279 1.00 0.00 H +ATOM 992 HB3 TRP H 51 20.807 8.452 15.501 1.00 0.00 H +ATOM 993 HD1 TRP H 51 21.584 11.841 14.650 1.00 0.00 H +ATOM 994 HE1 TRP H 51 23.921 12.242 14.216 1.00 0.00 H +ATOM 995 HE3 TRP H 51 23.152 7.208 14.588 1.00 0.00 H +ATOM 996 HZ2 TRP H 51 26.234 10.727 14.137 1.00 0.00 H +ATOM 997 HZ3 TRP H 51 25.395 6.792 14.326 1.00 0.00 H +ATOM 998 HH2 TRP H 51 26.906 8.489 14.074 1.00 0.00 H +ATOM 999 N VAL H 52 19.291 6.361 14.008 1.00 0.00 N +ATOM 1000 CA VAL H 52 18.403 5.249 14.373 1.00 0.00 C +ATOM 1001 C VAL H 52 18.998 4.435 15.505 1.00 0.00 C +ATOM 1002 O VAL H 52 20.207 4.159 15.539 1.00 0.00 O +ATOM 1003 CB VAL H 52 18.158 4.397 13.096 1.00 0.00 C +ATOM 1004 CG1 VAL H 52 17.489 3.060 13.370 1.00 0.00 C +ATOM 1005 CG2 VAL H 52 17.308 5.204 12.104 1.00 0.00 C +ATOM 1006 H VAL H 52 20.083 6.106 13.790 1.00 0.00 H +ATOM 1007 HA VAL H 52 17.553 5.581 14.700 1.00 0.00 H +ATOM 1008 HB VAL H 52 19.031 4.194 12.725 1.00 0.00 H +ATOM 1009 HG11 VAL H 52 17.366 2.582 12.535 1.00 0.00 H +ATOM 1010 HG12 VAL H 52 18.047 2.534 13.964 1.00 0.00 H +ATOM 1011 HG13 VAL H 52 16.626 3.209 13.786 1.00 0.00 H +ATOM 1012 HG21 VAL H 52 17.153 4.675 11.306 1.00 0.00 H +ATOM 1013 HG22 VAL H 52 16.458 5.428 12.513 1.00 0.00 H +ATOM 1014 HG23 VAL H 52 17.776 6.020 11.865 1.00 0.00 H +ATOM 1015 N LEU H 53 18.215 4.010 16.480 1.00 0.00 N +ATOM 1016 CA LEU H 53 18.727 3.189 17.603 1.00 0.00 C +ATOM 1017 C LEU H 53 18.137 1.767 17.478 1.00 0.00 C +ATOM 1018 O LEU H 53 16.921 1.630 17.264 1.00 0.00 O +ATOM 1019 CB LEU H 53 18.268 3.854 18.891 1.00 0.00 C +ATOM 1020 CG LEU H 53 18.774 3.439 20.248 1.00 0.00 C +ATOM 1021 CD1 LEU H 53 20.308 3.630 20.321 1.00 0.00 C +ATOM 1022 CD2 LEU H 53 18.072 4.307 21.302 1.00 0.00 C +ATOM 1023 H LEU H 53 17.373 4.180 16.524 1.00 0.00 H +ATOM 1024 HA LEU H 53 19.695 3.123 17.595 1.00 0.00 H +ATOM 1025 HB2 LEU H 53 18.466 4.799 18.800 1.00 0.00 H +ATOM 1026 HB3 LEU H 53 17.302 3.767 18.918 1.00 0.00 H +ATOM 1027 HG LEU H 53 18.582 2.502 20.410 1.00 0.00 H +ATOM 1028 HD11 LEU H 53 20.626 3.361 21.197 1.00 0.00 H +ATOM 1029 HD12 LEU H 53 20.735 3.086 19.641 1.00 0.00 H +ATOM 1030 HD13 LEU H 53 20.526 4.563 20.171 1.00 0.00 H +ATOM 1031 HD21 LEU H 53 18.383 4.057 22.186 1.00 0.00 H +ATOM 1032 HD22 LEU H 53 18.276 5.241 21.140 1.00 0.00 H +ATOM 1033 HD23 LEU H 53 17.113 4.172 21.247 1.00 0.00 H +ATOM 1034 N THR H 54 19.072 0.817 17.687 1.00 0.00 N +ATOM 1035 CA THR H 54 18.639 -0.613 17.723 1.00 0.00 C +ATOM 1036 C THR H 54 19.465 -1.427 18.719 1.00 0.00 C +ATOM 1037 O THR H 54 20.235 -0.926 19.541 1.00 0.00 O +ATOM 1038 CB THR H 54 18.633 -1.212 16.259 1.00 0.00 C +ATOM 1039 OG1 THR H 54 17.750 -2.347 16.235 1.00 0.00 O +ATOM 1040 CG2 THR H 54 20.011 -1.591 15.733 1.00 0.00 C +ATOM 1041 H THR H 54 19.912 0.959 17.804 1.00 0.00 H +ATOM 1042 HA THR H 54 17.728 -0.663 18.052 1.00 0.00 H +ATOM 1043 HB THR H 54 18.321 -0.514 15.662 1.00 0.00 H +ATOM 1044 HG1 THR H 54 17.079 -2.170 15.761 1.00 0.00 H +ATOM 1045 HG21 THR H 54 19.928 -1.949 14.835 1.00 0.00 H +ATOM 1046 HG22 THR H 54 20.579 -0.805 15.716 1.00 0.00 H +ATOM 1047 HG23 THR H 54 20.406 -2.261 16.312 1.00 0.00 H +ATOM 1048 N ALA H 55 19.190 -2.704 18.775 1.00 0.00 N +ATOM 1049 CA ALA H 55 19.831 -3.795 19.535 1.00 0.00 C +ATOM 1050 C ALA H 55 21.040 -4.266 18.784 1.00 0.00 C +ATOM 1051 O ALA H 55 20.900 -4.586 17.558 1.00 0.00 O +ATOM 1052 CB ALA H 55 18.819 -4.906 19.785 1.00 0.00 C +ATOM 1053 H ALA H 55 18.536 -3.013 18.311 1.00 0.00 H +ATOM 1054 HA ALA H 55 20.129 -3.484 20.404 1.00 0.00 H +ATOM 1055 HB1 ALA H 55 19.241 -5.622 20.284 1.00 0.00 H +ATOM 1056 HB2 ALA H 55 18.072 -4.555 20.294 1.00 0.00 H +ATOM 1057 HB3 ALA H 55 18.499 -5.249 18.936 1.00 0.00 H +ATOM 1058 N ALA H 56 22.211 -4.218 19.366 1.00 0.00 N +ATOM 1059 CA ALA H 56 23.449 -4.679 18.697 1.00 0.00 C +ATOM 1060 C ALA H 56 23.317 -6.107 18.180 1.00 0.00 C +ATOM 1061 O ALA H 56 23.994 -6.409 17.176 1.00 0.00 O +ATOM 1062 CB ALA H 56 24.691 -4.651 19.625 1.00 0.00 C +ATOM 1063 H ALA H 56 22.334 -3.920 20.163 1.00 0.00 H +ATOM 1064 HA ALA H 56 23.574 -4.054 17.966 1.00 0.00 H +ATOM 1065 HB1 ALA H 56 25.468 -4.962 19.135 1.00 0.00 H +ATOM 1066 HB2 ALA H 56 24.845 -3.744 19.933 1.00 0.00 H +ATOM 1067 HB3 ALA H 56 24.538 -5.229 20.388 1.00 0.00 H +ATOM 1068 N HIS H 57 22.555 -6.978 18.850 1.00 0.00 N +ATOM 1069 CA HIS H 57 22.531 -8.396 18.367 1.00 0.00 C +ATOM 1070 C HIS H 57 21.742 -8.579 17.060 1.00 0.00 C +ATOM 1071 O HIS H 57 21.713 -9.688 16.453 1.00 0.00 O +ATOM 1072 CB HIS H 57 21.980 -9.312 19.471 1.00 0.00 C +ATOM 1073 CG HIS H 57 20.504 -9.342 19.531 1.00 0.00 C +ATOM 1074 ND1 HIS H 57 19.711 -8.648 20.441 1.00 0.00 N +ATOM 1075 CD2 HIS H 57 19.633 -10.065 18.758 1.00 0.00 C +ATOM 1076 CE1 HIS H 57 18.420 -8.908 20.202 1.00 0.00 C +ATOM 1077 NE2 HIS H 57 18.357 -9.733 19.177 1.00 0.00 N +ATOM 1078 H HIS H 57 22.072 -6.802 19.539 1.00 0.00 H +ATOM 1079 HA HIS H 57 23.446 -8.644 18.163 1.00 0.00 H +ATOM 1080 HB2 HIS H 57 22.309 -10.213 19.328 1.00 0.00 H +ATOM 1081 HB3 HIS H 57 22.325 -9.017 20.328 1.00 0.00 H +ATOM 1082 HD1 HIS H 57 20.006 -8.131 21.062 1.00 0.00 H +ATOM 1083 HD2 HIS H 57 19.857 -10.663 18.082 1.00 0.00 H +ATOM 1084 HE1 HIS H 57 17.696 -8.567 20.676 1.00 0.00 H +ATOM 1085 HE2 HIS H 57 17.630 -10.023 18.821 1.00 0.00 H +ATOM 1086 N CYS H 58 21.162 -7.480 16.573 1.00 0.00 N +ATOM 1087 CA CYS H 58 20.404 -7.435 15.314 1.00 0.00 C +ATOM 1088 C CYS H 58 21.393 -7.357 14.161 1.00 0.00 C +ATOM 1089 O CYS H 58 21.073 -7.788 13.002 1.00 0.00 O +ATOM 1090 CB CYS H 58 19.452 -6.233 15.351 1.00 0.00 C +ATOM 1091 SG CYS H 58 17.908 -6.450 16.200 1.00 0.00 S +ATOM 1092 H CYS H 58 21.198 -6.720 16.974 1.00 0.00 H +ATOM 1093 HA CYS H 58 19.864 -8.232 15.193 1.00 0.00 H +ATOM 1094 HB2 CYS H 58 19.921 -5.491 15.763 1.00 0.00 H +ATOM 1095 HB3 CYS H 58 19.259 -5.974 14.436 1.00 0.00 H +ATOM 1096 N LEU H 59 22.593 -6.891 14.408 1.00 0.00 N +ATOM 1097 CA LEU H 59 23.680 -6.754 13.463 1.00 0.00 C +ATOM 1098 C LEU H 59 24.783 -7.815 13.568 1.00 0.00 C +ATOM 1099 O LEU H 59 25.232 -8.411 12.550 1.00 0.00 O +ATOM 1100 CB LEU H 59 24.259 -5.291 13.685 1.00 0.00 C +ATOM 1101 CG LEU H 59 23.146 -4.244 13.617 1.00 0.00 C +ATOM 1102 CD1 LEU H 59 23.663 -2.816 13.656 1.00 0.00 C +ATOM 1103 CD2 LEU H 59 22.387 -4.443 12.282 1.00 0.00 C +ATOM 1104 H LEU H 59 22.815 -6.624 15.195 1.00 0.00 H +ATOM 1105 HA LEU H 59 23.335 -6.894 12.567 1.00 0.00 H +ATOM 1106 HB2 LEU H 59 24.701 -5.242 14.547 1.00 0.00 H +ATOM 1107 HB3 LEU H 59 24.930 -5.099 13.011 1.00 0.00 H +ATOM 1108 HG LEU H 59 22.579 -4.369 14.394 1.00 0.00 H +ATOM 1109 HD11 LEU H 59 22.915 -2.200 13.610 1.00 0.00 H +ATOM 1110 HD12 LEU H 59 24.151 -2.671 14.482 1.00 0.00 H +ATOM 1111 HD13 LEU H 59 24.253 -2.665 12.901 1.00 0.00 H +ATOM 1112 HD21 LEU H 59 21.674 -3.789 12.214 1.00 0.00 H +ATOM 1113 HD22 LEU H 59 23.001 -4.329 11.540 1.00 0.00 H +ATOM 1114 HD23 LEU H 59 22.010 -5.336 12.254 1.00 0.00 H +ATOM 1115 N LEU H 60 25.201 -8.120 14.782 1.00 0.00 N +ATOM 1116 CA LEU H 60 26.278 -9.007 15.153 1.00 0.00 C +ATOM 1117 C LEU H 60 25.885 -10.000 16.240 1.00 0.00 C +ATOM 1118 O LEU H 60 25.518 -9.621 17.359 1.00 0.00 O +ATOM 1119 CB LEU H 60 27.420 -8.078 15.617 1.00 0.00 C +ATOM 1120 CG LEU H 60 28.733 -8.748 16.006 1.00 0.00 C +ATOM 1121 CD1 LEU H 60 29.439 -9.283 14.782 1.00 0.00 C +ATOM 1122 CD2 LEU H 60 29.503 -7.709 16.813 1.00 0.00 C +ATOM 1123 H LEU H 60 24.823 -7.779 15.475 1.00 0.00 H +ATOM 1124 HA LEU H 60 26.539 -9.566 14.404 1.00 0.00 H +ATOM 1125 HB2 LEU H 60 27.603 -7.444 14.906 1.00 0.00 H +ATOM 1126 HB3 LEU H 60 27.104 -7.567 16.378 1.00 0.00 H +ATOM 1127 HG LEU H 60 28.619 -9.538 16.558 1.00 0.00 H +ATOM 1128 HD11 LEU H 60 30.271 -9.705 15.047 1.00 0.00 H +ATOM 1129 HD12 LEU H 60 28.872 -9.935 14.340 1.00 0.00 H +ATOM 1130 HD13 LEU H 60 29.627 -8.553 14.172 1.00 0.00 H +ATOM 1131 HD21 LEU H 60 30.355 -8.081 17.091 1.00 0.00 H +ATOM 1132 HD22 LEU H 60 29.657 -6.923 16.266 1.00 0.00 H +ATOM 1133 HD23 LEU H 60 28.988 -7.461 17.597 1.00 0.00 H +ATOM 1134 N TYR H 60A 25.957 -11.267 15.837 1.00 0.00 N +ATOM 1135 CA TYR H 60A 25.673 -12.418 16.727 1.00 0.00 C +ATOM 1136 C TYR H 60A 26.340 -13.689 16.132 1.00 0.00 C +ATOM 1137 O TYR H 60A 25.699 -14.467 15.411 1.00 0.00 O +ATOM 1138 CB TYR H 60A 24.158 -12.508 16.868 1.00 0.00 C +ATOM 1139 CG TYR H 60A 23.720 -13.399 17.987 1.00 0.00 C +ATOM 1140 CD1 TYR H 60A 24.249 -13.083 19.260 1.00 0.00 C +ATOM 1141 CD2 TYR H 60A 23.097 -14.614 17.801 1.00 0.00 C +ATOM 1142 CE1 TYR H 60A 24.002 -13.872 20.372 1.00 0.00 C +ATOM 1143 CE2 TYR H 60A 22.813 -15.429 18.930 1.00 0.00 C +ATOM 1144 CZ TYR H 60A 23.314 -15.083 20.168 1.00 0.00 C +ATOM 1145 OH TYR H 60A 23.066 -15.871 21.277 1.00 0.00 O +ATOM 1146 H TYR H 60A 26.173 -11.494 15.036 1.00 0.00 H +ATOM 1147 HA TYR H 60A 26.046 -12.318 17.617 1.00 0.00 H +ATOM 1148 HB2 TYR H 60A 23.799 -11.618 17.012 1.00 0.00 H +ATOM 1149 HB3 TYR H 60A 23.781 -12.835 16.036 1.00 0.00 H +ATOM 1150 HD1 TYR H 60A 24.778 -12.324 19.353 1.00 0.00 H +ATOM 1151 HD2 TYR H 60A 22.865 -14.897 16.946 1.00 0.00 H +ATOM 1152 HE1 TYR H 60A 24.280 -13.612 21.220 1.00 0.00 H +ATOM 1153 HE2 TYR H 60A 22.291 -16.193 18.835 1.00 0.00 H +ATOM 1154 HH TYR H 60A 23.241 -15.437 21.974 1.00 0.00 H +ATOM 1155 N PRO H 60B 27.600 -13.874 16.480 1.00 0.00 N +ATOM 1156 CA PRO H 60B 28.448 -14.983 15.967 1.00 0.00 C +ATOM 1157 C PRO H 60B 27.932 -16.385 16.186 1.00 0.00 C +ATOM 1158 O PRO H 60B 27.914 -17.165 15.184 1.00 0.00 O +ATOM 1159 CB PRO H 60B 29.870 -14.689 16.372 1.00 0.00 C +ATOM 1160 CG PRO H 60B 29.831 -13.312 16.946 1.00 0.00 C +ATOM 1161 CD PRO H 60B 28.395 -12.912 17.260 1.00 0.00 C +ATOM 1162 HA PRO H 60B 28.408 -14.998 14.998 1.00 0.00 H +ATOM 1163 HB2 PRO H 60B 30.190 -15.332 17.024 1.00 0.00 H +ATOM 1164 HB3 PRO H 60B 30.469 -14.735 15.610 1.00 0.00 H +ATOM 1165 HG2 PRO H 60B 30.368 -13.276 17.753 1.00 0.00 H +ATOM 1166 HG3 PRO H 60B 30.219 -12.682 16.319 1.00 0.00 H +ATOM 1167 HD2 PRO H 60B 28.205 -12.976 18.209 1.00 0.00 H +ATOM 1168 HD3 PRO H 60B 28.212 -11.997 16.995 1.00 0.00 H +ATOM 1169 N PRO H 60C 27.285 -16.707 17.273 1.00 0.00 N +ATOM 1170 CA PRO H 60C 26.623 -17.979 17.474 1.00 0.00 C +ATOM 1171 C PRO H 60C 25.660 -18.413 16.391 1.00 0.00 C +ATOM 1172 O PRO H 60C 25.399 -19.644 16.306 1.00 0.00 O +ATOM 1173 CB PRO H 60C 25.945 -17.899 18.845 1.00 0.00 C +ATOM 1174 CG PRO H 60C 26.557 -16.720 19.540 1.00 0.00 C +ATOM 1175 CD PRO H 60C 27.256 -15.899 18.485 1.00 0.00 C +ATOM 1176 HA PRO H 60C 27.296 -18.676 17.430 1.00 0.00 H +ATOM 1177 HB2 PRO H 60C 24.986 -17.788 18.752 1.00 0.00 H +ATOM 1178 HB3 PRO H 60C 26.089 -18.714 19.352 1.00 0.00 H +ATOM 1179 HG2 PRO H 60C 25.876 -16.194 19.988 1.00 0.00 H +ATOM 1180 HG3 PRO H 60C 27.185 -17.011 20.220 1.00 0.00 H +ATOM 1181 HD2 PRO H 60C 26.786 -15.065 18.331 1.00 0.00 H +ATOM 1182 HD3 PRO H 60C 28.155 -15.670 18.767 1.00 0.00 H +ATOM 1183 N TRP H 60D 25.180 -17.503 15.571 1.00 0.00 N +ATOM 1184 CA TRP H 60D 24.201 -17.774 14.504 1.00 0.00 C +ATOM 1185 C TRP H 60D 24.770 -17.257 13.172 1.00 0.00 C +ATOM 1186 O TRP H 60D 23.939 -17.082 12.277 1.00 0.00 O +ATOM 1187 CB TRP H 60D 22.844 -17.110 14.681 1.00 0.00 C +ATOM 1188 CG TRP H 60D 22.074 -17.541 15.876 1.00 0.00 C +ATOM 1189 CD1 TRP H 60D 22.243 -18.651 16.670 1.00 0.00 C +ATOM 1190 CD2 TRP H 60D 20.949 -16.823 16.422 1.00 0.00 C +ATOM 1191 NE1 TRP H 60D 21.252 -18.711 17.641 1.00 0.00 N +ATOM 1192 CE2 TRP H 60D 20.458 -17.593 17.503 1.00 0.00 C +ATOM 1193 CE3 TRP H 60D 20.350 -15.620 16.075 1.00 0.00 C +ATOM 1194 CZ2 TRP H 60D 19.378 -17.175 18.263 1.00 0.00 C +ATOM 1195 CZ3 TRP H 60D 19.245 -15.224 16.780 1.00 0.00 C +ATOM 1196 CH2 TRP H 60D 18.786 -15.981 17.882 1.00 0.00 C +ATOM 1197 H TRP H 60D 25.415 -16.677 15.610 1.00 0.00 H +ATOM 1198 HA TRP H 60D 24.058 -18.733 14.530 1.00 0.00 H +ATOM 1199 HB2 TRP H 60D 22.974 -16.150 14.728 1.00 0.00 H +ATOM 1200 HB3 TRP H 60D 22.310 -17.285 13.891 1.00 0.00 H +ATOM 1201 HD1 TRP H 60D 22.926 -19.275 16.571 1.00 0.00 H +ATOM 1202 HE1 TRP H 60D 21.152 -19.335 18.225 1.00 0.00 H +ATOM 1203 HE3 TRP H 60D 20.689 -15.098 15.384 1.00 0.00 H +ATOM 1204 HZ2 TRP H 60D 19.068 -17.668 18.988 1.00 0.00 H +ATOM 1205 HZ3 TRP H 60D 18.793 -14.450 16.532 1.00 0.00 H +ATOM 1206 HH2 TRP H 60D 18.059 -15.666 18.370 1.00 0.00 H +ATOM 1207 N ASP H 60E 26.052 -17.083 13.156 1.00 0.00 N +ATOM 1208 CA ASP H 60E 26.732 -16.550 11.989 1.00 0.00 C +ATOM 1209 C ASP H 60E 26.112 -15.225 11.500 1.00 0.00 C +ATOM 1210 O ASP H 60E 26.106 -15.023 10.266 1.00 0.00 O +ATOM 1211 CB ASP H 60E 26.802 -17.548 10.810 1.00 0.00 C +ATOM 1212 CG ASP H 60E 27.382 -18.890 11.319 1.00 0.00 C +ATOM 1213 OD1 ASP H 60E 28.583 -18.851 11.695 1.00 0.00 O +ATOM 1214 OD2 ASP H 60E 26.566 -19.861 11.372 1.00 0.00 O +ATOM 1215 H ASP H 60E 26.570 -17.267 13.817 1.00 0.00 H +ATOM 1216 HA ASP H 60E 27.638 -16.381 12.292 1.00 0.00 H +ATOM 1217 HB2 ASP H 60E 25.918 -17.686 10.435 1.00 0.00 H +ATOM 1218 HB3 ASP H 60E 27.359 -17.190 10.101 1.00 0.00 H +ATOM 1219 N LYS H 60F 25.684 -14.389 12.441 1.00 0.00 N +ATOM 1220 CA LYS H 60F 25.106 -13.083 11.987 1.00 0.00 C +ATOM 1221 C LYS H 60F 26.118 -11.974 12.051 1.00 0.00 C +ATOM 1222 O LYS H 60F 26.707 -11.750 13.139 1.00 0.00 O +ATOM 1223 CB LYS H 60F 23.881 -12.767 12.819 1.00 0.00 C +ATOM 1224 CG LYS H 60F 23.022 -11.695 12.111 1.00 0.00 C +ATOM 1225 CD LYS H 60F 22.048 -11.061 13.063 1.00 0.00 C +ATOM 1226 CE LYS H 60F 20.733 -11.725 13.306 1.00 0.00 C +ATOM 1227 NZ LYS H 60F 20.159 -11.274 14.674 1.00 0.00 N +ATOM 1228 H LYS H 60F 25.706 -14.525 13.290 1.00 0.00 H +ATOM 1229 HA LYS H 60F 24.846 -13.161 11.056 1.00 0.00 H +ATOM 1230 HB2 LYS H 60F 23.358 -13.572 12.956 1.00 0.00 H +ATOM 1231 HB3 LYS H 60F 24.149 -12.450 13.696 1.00 0.00 H +ATOM 1232 HG2 LYS H 60F 23.599 -11.013 11.733 1.00 0.00 H +ATOM 1233 HG3 LYS H 60F 22.540 -12.099 11.373 1.00 0.00 H +ATOM 1234 HD2 LYS H 60F 22.493 -10.972 13.920 1.00 0.00 H +ATOM 1235 HD3 LYS H 60F 21.868 -10.164 12.742 1.00 0.00 H +ATOM 1236 HE2 LYS H 60F 20.112 -11.500 12.596 1.00 0.00 H +ATOM 1237 HE3 LYS H 60F 20.841 -12.689 13.294 1.00 0.00 H +ATOM 1238 HZ1 LYS H 60F 19.481 -11.804 14.901 1.00 0.00 H +ATOM 1239 HZ2 LYS H 60F 20.795 -11.324 15.294 1.00 0.00 H +ATOM 1240 HZ3 LYS H 60F 19.871 -10.434 14.613 1.00 0.00 H +ATOM 1241 N ASN H 60G 26.403 -11.279 10.977 1.00 0.00 N +ATOM 1242 CA ASN H 60G 27.305 -10.133 10.957 1.00 0.00 C +ATOM 1243 C ASN H 60G 26.944 -9.137 9.856 1.00 0.00 C +ATOM 1244 O ASN H 60G 27.706 -8.998 8.854 1.00 0.00 O +ATOM 1245 CB ASN H 60G 28.773 -10.527 10.970 1.00 0.00 C +ATOM 1246 CG ASN H 60G 29.698 -9.332 11.063 1.00 0.00 C +ATOM 1247 OD1 ASN H 60G 29.248 -8.161 11.070 1.00 0.00 O +ATOM 1248 ND2 ASN H 60G 31.008 -9.531 11.107 1.00 0.00 N +ATOM 1249 H ASN H 60G 26.069 -11.460 10.205 1.00 0.00 H +ATOM 1250 HA ASN H 60G 27.172 -9.662 11.794 1.00 0.00 H +ATOM 1251 HB2 ASN H 60G 28.939 -11.119 11.721 1.00 0.00 H +ATOM 1252 HB3 ASN H 60G 28.977 -11.027 10.164 1.00 0.00 H +ATOM 1253 HD21 ASN H 60G 31.544 -8.859 11.140 1.00 0.00 H +ATOM 1254 HD22 ASN H 60G 31.322 -10.332 11.102 1.00 0.00 H +ATOM 1255 N PHE H 60H 25.908 -8.339 10.052 1.00 0.00 N +ATOM 1256 CA PHE H 60H 25.531 -7.328 9.037 1.00 0.00 C +ATOM 1257 C PHE H 60H 26.399 -6.094 8.962 1.00 0.00 C +ATOM 1258 O PHE H 60H 26.780 -5.435 9.924 1.00 0.00 O +ATOM 1259 CB PHE H 60H 24.070 -6.921 9.228 1.00 0.00 C +ATOM 1260 CG PHE H 60H 23.188 -8.104 8.963 1.00 0.00 C +ATOM 1261 CD1 PHE H 60H 23.252 -8.685 7.705 1.00 0.00 C +ATOM 1262 CD2 PHE H 60H 22.365 -8.606 9.953 1.00 0.00 C +ATOM 1263 CE1 PHE H 60H 22.463 -9.805 7.424 1.00 0.00 C +ATOM 1264 CE2 PHE H 60H 21.589 -9.745 9.709 1.00 0.00 C +ATOM 1265 CZ PHE H 60H 21.646 -10.321 8.417 1.00 0.00 C +ATOM 1266 H PHE H 60H 25.407 -8.354 10.751 1.00 0.00 H +ATOM 1267 HA PHE H 60H 25.672 -7.775 8.188 1.00 0.00 H +ATOM 1268 HB2 PHE H 60H 23.929 -6.595 10.131 1.00 0.00 H +ATOM 1269 HB3 PHE H 60H 23.844 -6.195 8.626 1.00 0.00 H +ATOM 1270 HD1 PHE H 60H 23.815 -8.333 7.054 1.00 0.00 H +ATOM 1271 HD2 PHE H 60H 22.327 -8.187 10.782 1.00 0.00 H +ATOM 1272 HE1 PHE H 60H 22.486 -10.198 6.582 1.00 0.00 H +ATOM 1273 HE2 PHE H 60H 21.053 -10.112 10.375 1.00 0.00 H +ATOM 1274 HZ PHE H 60H 21.121 -11.066 8.230 1.00 0.00 H +ATOM 1275 N THR H 60I 26.584 -5.674 7.714 1.00 0.00 N +ATOM 1276 CA THR H 60I 27.307 -4.487 7.237 1.00 0.00 C +ATOM 1277 C THR H 60I 26.333 -3.471 6.641 1.00 0.00 C +ATOM 1278 O THR H 60I 25.199 -3.842 6.232 1.00 0.00 O +ATOM 1279 CB THR H 60I 28.345 -5.038 6.176 1.00 0.00 C +ATOM 1280 OG1 THR H 60I 29.595 -4.921 6.927 1.00 0.00 O +ATOM 1281 CG2 THR H 60I 28.343 -4.445 4.768 1.00 0.00 C +ATOM 1282 H THR H 60I 26.257 -6.120 7.055 1.00 0.00 H +ATOM 1283 HA THR H 60I 27.765 -4.012 7.948 1.00 0.00 H +ATOM 1284 HB THR H 60I 28.127 -5.938 5.887 1.00 0.00 H +ATOM 1285 HG1 THR H 60I 30.245 -5.061 6.413 1.00 0.00 H +ATOM 1286 HG21 THR H 60I 29.027 -4.877 4.234 1.00 0.00 H +ATOM 1287 HG22 THR H 60I 27.475 -4.587 4.358 1.00 0.00 H +ATOM 1288 HG23 THR H 60I 28.525 -3.494 4.817 1.00 0.00 H +ATOM 1289 N GLU H 61 26.738 -2.212 6.599 1.00 0.00 N +ATOM 1290 CA GLU H 61 25.830 -1.152 6.114 1.00 0.00 C +ATOM 1291 C GLU H 61 25.228 -1.410 4.752 1.00 0.00 C +ATOM 1292 O GLU H 61 24.023 -1.110 4.462 1.00 0.00 O +ATOM 1293 CB GLU H 61 26.377 0.237 6.241 1.00 0.00 C +ATOM 1294 CG GLU H 61 27.692 0.726 6.531 1.00 0.00 C +ATOM 1295 CD GLU H 61 28.779 0.519 7.475 1.00 0.00 C +ATOM 1296 OE1 GLU H 61 28.774 0.220 8.653 1.00 0.00 O +ATOM 1297 OE2 GLU H 61 29.924 0.870 6.967 1.00 0.00 O +ATOM 1298 H GLU H 61 27.518 -1.941 6.839 1.00 0.00 H +ATOM 1299 HA GLU H 61 25.088 -1.202 6.737 1.00 0.00 H +ATOM 1300 HB2 GLU H 61 26.152 0.656 5.396 1.00 0.00 H +ATOM 1301 HB3 GLU H 61 25.819 0.648 6.919 1.00 0.00 H +ATOM 1302 HG2 GLU H 61 28.142 0.594 5.682 1.00 0.00 H +ATOM 1303 HG3 GLU H 61 27.531 1.678 6.622 1.00 0.00 H +ATOM 1304 N ASN H 62 25.991 -2.086 3.910 1.00 0.00 N +ATOM 1305 CA ASN H 62 25.548 -2.421 2.556 1.00 0.00 C +ATOM 1306 C ASN H 62 24.488 -3.505 2.511 1.00 0.00 C +ATOM 1307 O ASN H 62 23.793 -3.639 1.485 1.00 0.00 O +ATOM 1308 CB ASN H 62 26.796 -2.814 1.746 1.00 0.00 C +ATOM 1309 CG ASN H 62 27.441 -1.471 1.338 1.00 0.00 C +ATOM 1310 OD1 ASN H 62 26.762 -0.425 1.510 1.00 0.00 O +ATOM 1311 ND2 ASN H 62 28.691 -1.547 0.871 1.00 0.00 N +ATOM 1312 H ASN H 62 26.781 -2.366 4.102 1.00 0.00 H +ATOM 1313 HA ASN H 62 25.113 -1.645 2.169 1.00 0.00 H +ATOM 1314 HB2 ASN H 62 27.406 -3.350 2.277 1.00 0.00 H +ATOM 1315 HB3 ASN H 62 26.559 -3.341 0.967 1.00 0.00 H +ATOM 1316 HD21 ASN H 62 29.113 -0.830 0.653 1.00 0.00 H +ATOM 1317 HD22 ASN H 62 29.073 -2.313 0.789 1.00 0.00 H +ATOM 1318 N ASP H 63 24.400 -4.244 3.590 1.00 0.00 N +ATOM 1319 CA ASP H 63 23.471 -5.372 3.638 1.00 0.00 C +ATOM 1320 C ASP H 63 22.054 -4.951 3.909 1.00 0.00 C +ATOM 1321 O ASP H 63 21.159 -5.844 3.751 1.00 0.00 O +ATOM 1322 CB ASP H 63 23.994 -6.331 4.751 1.00 0.00 C +ATOM 1323 CG ASP H 63 25.419 -6.789 4.483 1.00 0.00 C +ATOM 1324 OD1 ASP H 63 25.792 -6.881 3.280 1.00 0.00 O +ATOM 1325 OD2 ASP H 63 26.200 -6.967 5.447 1.00 0.00 O +ATOM 1326 H ASP H 63 24.860 -4.121 4.306 1.00 0.00 H +ATOM 1327 HA ASP H 63 23.443 -5.810 2.773 1.00 0.00 H +ATOM 1328 HB2 ASP H 63 23.956 -5.881 5.609 1.00 0.00 H +ATOM 1329 HB3 ASP H 63 23.412 -7.105 4.810 1.00 0.00 H +ATOM 1330 N LEU H 64 21.837 -3.749 4.391 1.00 0.00 N +ATOM 1331 CA LEU H 64 20.502 -3.367 4.828 1.00 0.00 C +ATOM 1332 C LEU H 64 19.969 -2.015 4.354 1.00 0.00 C +ATOM 1333 O LEU H 64 20.710 -1.080 4.018 1.00 0.00 O +ATOM 1334 CB LEU H 64 20.416 -3.274 6.393 1.00 0.00 C +ATOM 1335 CG LEU H 64 21.474 -3.908 7.263 1.00 0.00 C +ATOM 1336 CD1 LEU H 64 21.892 -2.992 8.372 1.00 0.00 C +ATOM 1337 CD2 LEU H 64 20.849 -5.163 7.845 1.00 0.00 C +ATOM 1338 H LEU H 64 22.438 -3.139 4.476 1.00 0.00 H +ATOM 1339 HA LEU H 64 19.970 -4.073 4.428 1.00 0.00 H +ATOM 1340 HB2 LEU H 64 20.386 -2.332 6.621 1.00 0.00 H +ATOM 1341 HB3 LEU H 64 19.564 -3.657 6.655 1.00 0.00 H +ATOM 1342 HG LEU H 64 22.268 -4.103 6.741 1.00 0.00 H +ATOM 1343 HD11 LEU H 64 22.571 -3.426 8.912 1.00 0.00 H +ATOM 1344 HD12 LEU H 64 22.253 -2.173 7.997 1.00 0.00 H +ATOM 1345 HD13 LEU H 64 21.124 -2.783 8.926 1.00 0.00 H +ATOM 1346 HD21 LEU H 64 21.493 -5.611 8.416 1.00 0.00 H +ATOM 1347 HD22 LEU H 64 20.067 -4.923 8.366 1.00 0.00 H +ATOM 1348 HD23 LEU H 64 20.587 -5.758 7.125 1.00 0.00 H +ATOM 1349 N LEU H 65 18.682 -1.952 4.691 1.00 0.00 N +ATOM 1350 CA LEU H 65 17.833 -0.780 4.536 1.00 0.00 C +ATOM 1351 C LEU H 65 16.963 -0.558 5.821 1.00 0.00 C +ATOM 1352 O LEU H 65 16.419 -1.477 6.435 1.00 0.00 O +ATOM 1353 CB LEU H 65 16.917 -0.910 3.335 1.00 0.00 C +ATOM 1354 CG LEU H 65 17.316 -0.403 1.955 1.00 0.00 C +ATOM 1355 CD1 LEU H 65 18.737 -0.016 1.699 1.00 0.00 C +ATOM 1356 CD2 LEU H 65 16.882 -1.569 1.048 1.00 0.00 C +ATOM 1357 H LEU H 65 18.265 -2.623 5.031 1.00 0.00 H +ATOM 1358 HA LEU H 65 18.418 -0.018 4.400 1.00 0.00 H +ATOM 1359 HB2 LEU H 65 16.715 -1.854 3.238 1.00 0.00 H +ATOM 1360 HB3 LEU H 65 16.087 -0.465 3.567 1.00 0.00 H +ATOM 1361 HG LEU H 65 16.895 0.458 1.804 1.00 0.00 H +ATOM 1362 HD11 LEU H 65 18.831 0.284 0.781 1.00 0.00 H +ATOM 1363 HD12 LEU H 65 18.991 0.701 2.301 1.00 0.00 H +ATOM 1364 HD13 LEU H 65 19.313 -0.782 1.849 1.00 0.00 H +ATOM 1365 HD21 LEU H 65 17.090 -1.356 0.125 1.00 0.00 H +ATOM 1366 HD22 LEU H 65 17.355 -2.375 1.308 1.00 0.00 H +ATOM 1367 HD23 LEU H 65 15.927 -1.712 1.139 1.00 0.00 H +ATOM 1368 N VAL H 66 16.785 0.724 6.000 1.00 0.00 N +ATOM 1369 CA VAL H 66 15.968 1.356 7.049 1.00 0.00 C +ATOM 1370 C VAL H 66 14.672 1.913 6.436 1.00 0.00 C +ATOM 1371 O VAL H 66 14.736 2.714 5.500 1.00 0.00 O +ATOM 1372 CB VAL H 66 16.892 2.450 7.650 1.00 0.00 C +ATOM 1373 CG1 VAL H 66 16.134 3.662 8.122 1.00 0.00 C +ATOM 1374 CG2 VAL H 66 17.768 1.844 8.765 1.00 0.00 C +ATOM 1375 H VAL H 66 17.156 1.305 5.486 1.00 0.00 H +ATOM 1376 HA VAL H 66 15.674 0.745 7.743 1.00 0.00 H +ATOM 1377 HB VAL H 66 17.471 2.769 6.941 1.00 0.00 H +ATOM 1378 HG11 VAL H 66 16.756 4.311 8.487 1.00 0.00 H +ATOM 1379 HG12 VAL H 66 15.656 4.056 7.375 1.00 0.00 H +ATOM 1380 HG13 VAL H 66 15.501 3.401 8.809 1.00 0.00 H +ATOM 1381 HG21 VAL H 66 18.342 2.532 9.136 1.00 0.00 H +ATOM 1382 HG22 VAL H 66 17.200 1.486 9.465 1.00 0.00 H +ATOM 1383 HG23 VAL H 66 18.314 1.132 8.397 1.00 0.00 H +ATOM 1384 N ARG H 67 13.553 1.388 6.804 1.00 0.00 N +ATOM 1385 CA ARG H 67 12.219 1.741 6.379 1.00 0.00 C +ATOM 1386 C ARG H 67 11.403 2.350 7.511 1.00 0.00 C +ATOM 1387 O ARG H 67 11.020 1.701 8.516 1.00 0.00 O +ATOM 1388 CB ARG H 67 11.552 0.554 5.709 1.00 0.00 C +ATOM 1389 CG ARG H 67 12.466 -0.045 4.537 1.00 0.00 C +ATOM 1390 CD ARG H 67 11.842 -1.318 4.166 1.00 0.00 C +ATOM 1391 NE ARG H 67 10.444 -1.126 3.841 1.00 0.00 N +ATOM 1392 CZ ARG H 67 9.632 -1.921 3.157 1.00 0.00 C +ATOM 1393 NH1 ARG H 67 9.930 -3.182 2.773 1.00 0.00 N +ATOM 1394 NH2 ARG H 67 8.505 -1.454 2.633 1.00 0.00 N +ATOM 1395 H ARG H 67 13.539 0.743 7.372 1.00 0.00 H +ATOM 1396 HA ARG H 67 12.277 2.442 5.712 1.00 0.00 H +ATOM 1397 HB2 ARG H 67 11.376 -0.135 6.369 1.00 0.00 H +ATOM 1398 HB3 ARG H 67 10.694 0.825 5.346 1.00 0.00 H +ATOM 1399 HG2 ARG H 67 12.503 0.560 3.779 1.00 0.00 H +ATOM 1400 HG3 ARG H 67 13.378 -0.178 4.839 1.00 0.00 H +ATOM 1401 HD2 ARG H 67 12.306 -1.702 3.406 1.00 0.00 H +ATOM 1402 HD3 ARG H 67 11.925 -1.950 4.897 1.00 0.00 H +ATOM 1403 HE ARG H 67 10.092 -0.397 4.131 1.00 0.00 H +ATOM 1404 HH11 ARG H 67 10.694 -3.523 2.971 1.00 0.00 H +ATOM 1405 HH12 ARG H 67 9.355 -3.644 2.330 1.00 0.00 H +ATOM 1406 HH21 ARG H 67 8.294 -0.627 2.735 1.00 0.00 H +ATOM 1407 HH22 ARG H 67 7.986 -1.979 2.191 1.00 0.00 H +ATOM 1408 N ILE H 68 11.143 3.648 7.354 1.00 0.00 N +ATOM 1409 CA ILE H 68 10.420 4.543 8.231 1.00 0.00 C +ATOM 1410 C ILE H 68 9.002 4.962 7.834 1.00 0.00 C +ATOM 1411 O ILE H 68 8.762 5.324 6.690 1.00 0.00 O +ATOM 1412 CB ILE H 68 11.308 5.855 8.419 1.00 0.00 C +ATOM 1413 CG1 ILE H 68 12.784 5.462 8.162 1.00 0.00 C +ATOM 1414 CG2 ILE H 68 11.065 6.525 9.803 1.00 0.00 C +ATOM 1415 CD1 ILE H 68 13.727 6.594 8.656 1.00 0.00 C +ATOM 1416 H ILE H 68 11.419 4.062 6.653 1.00 0.00 H +ATOM 1417 HA ILE H 68 10.279 4.027 9.040 1.00 0.00 H +ATOM 1418 HB ILE H 68 11.054 6.538 7.779 1.00 0.00 H +ATOM 1419 HG12 ILE H 68 12.991 4.634 8.622 1.00 0.00 H +ATOM 1420 HG13 ILE H 68 12.925 5.303 7.215 1.00 0.00 H +ATOM 1421 HG21 ILE H 68 11.620 7.317 9.881 1.00 0.00 H +ATOM 1422 HG22 ILE H 68 10.131 6.776 9.882 1.00 0.00 H +ATOM 1423 HG23 ILE H 68 11.292 5.900 10.509 1.00 0.00 H +ATOM 1424 HD11 ILE H 68 14.649 6.342 8.492 1.00 0.00 H +ATOM 1425 HD12 ILE H 68 13.527 7.414 8.178 1.00 0.00 H +ATOM 1426 HD13 ILE H 68 13.595 6.734 9.607 1.00 0.00 H +ATOM 1427 N GLY H 69 8.093 5.047 8.809 1.00 0.00 N +ATOM 1428 CA GLY H 69 6.730 5.527 8.606 1.00 0.00 C +ATOM 1429 C GLY H 69 5.734 4.491 8.151 1.00 0.00 C +ATOM 1430 O GLY H 69 4.556 4.829 7.814 1.00 0.00 O +ATOM 1431 H GLY H 69 8.258 4.822 9.622 1.00 0.00 H +ATOM 1432 HA2 GLY H 69 6.413 5.913 9.438 1.00 0.00 H +ATOM 1433 HA3 GLY H 69 6.751 6.242 7.951 1.00 0.00 H +ATOM 1434 N LYS H 70 6.086 3.221 8.489 1.00 0.00 N +ATOM 1435 CA LYS H 70 5.287 2.069 8.062 1.00 0.00 C +ATOM 1436 C LYS H 70 4.201 1.702 9.068 1.00 0.00 C +ATOM 1437 O LYS H 70 4.273 2.003 10.268 1.00 0.00 O +ATOM 1438 CB LYS H 70 6.069 0.790 7.652 1.00 0.00 C +ATOM 1439 CG LYS H 70 7.233 0.949 6.677 1.00 0.00 C +ATOM 1440 CD LYS H 70 7.872 -0.445 6.363 1.00 0.00 C +ATOM 1441 CE LYS H 70 6.663 -1.421 6.078 1.00 0.00 C +ATOM 1442 NZ LYS H 70 5.914 -0.893 4.853 1.00 0.00 N +ATOM 1443 H LYS H 70 6.778 3.021 8.960 1.00 0.00 H +ATOM 1444 HA LYS H 70 4.886 2.400 7.243 1.00 0.00 H +ATOM 1445 HB2 LYS H 70 6.412 0.378 8.461 1.00 0.00 H +ATOM 1446 HB3 LYS H 70 5.437 0.166 7.262 1.00 0.00 H +ATOM 1447 HG2 LYS H 70 6.922 1.361 5.856 1.00 0.00 H +ATOM 1448 HG3 LYS H 70 7.902 1.541 7.056 1.00 0.00 H +ATOM 1449 HD2 LYS H 70 8.464 -0.391 5.596 1.00 0.00 H +ATOM 1450 HD3 LYS H 70 8.404 -0.760 7.110 1.00 0.00 H +ATOM 1451 HE2 LYS H 70 6.984 -2.322 5.918 1.00 0.00 H +ATOM 1452 HE3 LYS H 70 6.072 -1.463 6.846 1.00 0.00 H +ATOM 1453 HZ1 LYS H 70 5.310 -1.492 4.593 1.00 0.00 H +ATOM 1454 HZ2 LYS H 70 5.505 -0.130 5.061 1.00 0.00 H +ATOM 1455 HZ3 LYS H 70 6.491 -0.749 4.191 1.00 0.00 H +ATOM 1456 N HIS H 71 3.185 1.097 8.461 1.00 0.00 N +ATOM 1457 CA HIS H 71 2.015 0.611 9.196 1.00 0.00 C +ATOM 1458 C HIS H 71 1.851 -0.876 8.853 1.00 0.00 C +ATOM 1459 O HIS H 71 1.809 -1.771 9.698 1.00 0.00 O +ATOM 1460 CB HIS H 71 0.727 1.369 8.821 1.00 0.00 C +ATOM 1461 CG HIS H 71 -0.391 0.966 9.736 1.00 0.00 C +ATOM 1462 ND1 HIS H 71 -0.272 0.920 11.100 1.00 0.00 N +ATOM 1463 CD2 HIS H 71 -1.592 0.460 9.453 1.00 0.00 C +ATOM 1464 CE1 HIS H 71 -1.388 0.513 11.668 1.00 0.00 C +ATOM 1465 NE2 HIS H 71 -2.207 0.193 10.686 1.00 0.00 N +ATOM 1466 H HIS H 71 3.152 0.956 7.613 1.00 0.00 H +ATOM 1467 HA HIS H 71 2.156 0.753 10.145 1.00 0.00 H +ATOM 1468 HB2 HIS H 71 0.876 2.325 8.882 1.00 0.00 H +ATOM 1469 HB3 HIS H 71 0.487 1.178 7.901 1.00 0.00 H +ATOM 1470 HD1 HIS H 71 0.442 1.130 11.531 1.00 0.00 H +ATOM 1471 HD2 HIS H 71 -1.950 0.313 8.607 1.00 0.00 H +ATOM 1472 HE1 HIS H 71 -1.563 0.462 12.580 1.00 0.00 H +ATOM 1473 HE2 HIS H 71 -2.998 -0.130 10.786 1.00 0.00 H +ATOM 1474 N SER H 72 1.871 -1.153 7.547 1.00 0.00 N +ATOM 1475 CA SER H 72 1.706 -2.574 7.083 1.00 0.00 C +ATOM 1476 C SER H 72 3.071 -3.262 7.122 1.00 0.00 C +ATOM 1477 O SER H 72 4.094 -2.652 6.777 1.00 0.00 O +ATOM 1478 CB SER H 72 1.014 -2.551 5.737 1.00 0.00 C +ATOM 1479 OG SER H 72 1.210 -3.637 4.891 1.00 0.00 O +ATOM 1480 H SER H 72 1.974 -0.571 6.922 1.00 0.00 H +ATOM 1481 HA SER H 72 1.138 -3.106 7.662 1.00 0.00 H +ATOM 1482 HB2 SER H 72 0.061 -2.462 5.893 1.00 0.00 H +ATOM 1483 HB3 SER H 72 1.300 -1.752 5.268 1.00 0.00 H +ATOM 1484 HG SER H 72 1.327 -4.331 5.349 1.00 0.00 H +ATOM 1485 N ARG H 73 3.089 -4.524 7.589 1.00 0.00 N +ATOM 1486 CA ARG H 73 4.365 -5.278 7.599 1.00 0.00 C +ATOM 1487 C ARG H 73 4.966 -5.531 6.223 1.00 0.00 C +ATOM 1488 O ARG H 73 6.176 -5.267 6.001 1.00 0.00 O +ATOM 1489 CB ARG H 73 4.234 -6.604 8.371 1.00 0.00 C +ATOM 1490 CG ARG H 73 5.521 -7.479 8.320 1.00 0.00 C +ATOM 1491 CD ARG H 73 5.324 -8.665 9.243 1.00 0.00 C +ATOM 1492 NE ARG H 73 4.114 -9.424 8.865 1.00 0.00 N +ATOM 1493 CZ ARG H 73 4.127 -10.395 7.902 1.00 0.00 C +ATOM 1494 NH1 ARG H 73 5.251 -10.830 7.322 1.00 0.00 N +ATOM 1495 NH2 ARG H 73 2.957 -10.940 7.467 1.00 0.00 N +ATOM 1496 H ARG H 73 2.406 -4.949 7.893 1.00 0.00 H +ATOM 1497 HA ARG H 73 4.987 -4.693 8.060 1.00 0.00 H +ATOM 1498 HB2 ARG H 73 4.018 -6.411 9.297 1.00 0.00 H +ATOM 1499 HB3 ARG H 73 3.492 -7.111 8.006 1.00 0.00 H +ATOM 1500 HG2 ARG H 73 5.690 -7.780 7.413 1.00 0.00 H +ATOM 1501 HG3 ARG H 73 6.293 -6.961 8.595 1.00 0.00 H +ATOM 1502 HD2 ARG H 73 6.101 -9.245 9.203 1.00 0.00 H +ATOM 1503 HD3 ARG H 73 5.246 -8.358 10.160 1.00 0.00 H +ATOM 1504 HE ARG H 73 3.374 -9.249 9.266 1.00 0.00 H +ATOM 1505 HH11 ARG H 73 6.010 -10.497 7.551 1.00 0.00 H +ATOM 1506 HH12 ARG H 73 5.215 -11.443 6.720 1.00 0.00 H +ATOM 1507 HH21 ARG H 73 2.209 -10.674 7.798 1.00 0.00 H +ATOM 1508 HH22 ARG H 73 2.966 -11.551 6.861 1.00 0.00 H +ATOM 1509 N THR H 74 4.121 -5.911 5.228 1.00 0.00 N +ATOM 1510 CA THR H 74 4.679 -6.189 3.894 1.00 0.00 C +ATOM 1511 C THR H 74 4.368 -5.314 2.727 1.00 0.00 C +ATOM 1512 O THR H 74 5.255 -5.401 1.806 1.00 0.00 O +ATOM 1513 CB THR H 74 4.370 -7.686 3.512 1.00 0.00 C +ATOM 1514 OG1 THR H 74 2.910 -7.660 3.380 1.00 0.00 O +ATOM 1515 CG2 THR H 74 4.865 -8.667 4.579 1.00 0.00 C +ATOM 1516 H THR H 74 3.270 -6.007 5.305 1.00 0.00 H +ATOM 1517 HA THR H 74 5.616 -5.980 4.036 1.00 0.00 H +ATOM 1518 HB THR H 74 4.820 -7.995 2.710 1.00 0.00 H +ATOM 1519 HG1 THR H 74 2.634 -8.425 3.172 1.00 0.00 H +ATOM 1520 HG21 THR H 74 4.656 -9.574 4.307 1.00 0.00 H +ATOM 1521 HG22 THR H 74 5.825 -8.574 4.684 1.00 0.00 H +ATOM 1522 HG23 THR H 74 4.428 -8.475 5.423 1.00 0.00 H +ATOM 1523 N ARG H 75 3.366 -4.445 2.644 1.00 0.00 N +ATOM 1524 CA ARG H 75 3.243 -3.676 1.347 1.00 0.00 C +ATOM 1525 C ARG H 75 4.291 -2.605 1.273 1.00 0.00 C +ATOM 1526 O ARG H 75 4.730 -2.273 2.389 1.00 0.00 O +ATOM 1527 CB ARG H 75 1.898 -2.888 1.489 1.00 0.00 C +ATOM 1528 CG ARG H 75 0.938 -4.011 1.951 1.00 0.00 C +ATOM 1529 CD ARG H 75 1.473 -5.290 1.226 1.00 0.00 C +ATOM 1530 NE ARG H 75 0.352 -6.197 1.104 1.00 0.00 N +ATOM 1531 CZ ARG H 75 -0.891 -5.872 1.515 1.00 0.00 C +ATOM 1532 NH1 ARG H 75 -1.131 -4.753 2.191 1.00 0.00 N +ATOM 1533 NH2 ARG H 75 -1.967 -6.675 1.298 1.00 0.00 N +ATOM 1534 H ARG H 75 2.782 -4.276 3.252 1.00 0.00 H +ATOM 1535 HA ARG H 75 3.310 -4.275 0.587 1.00 0.00 H +ATOM 1536 HB2 ARG H 75 1.961 -2.170 2.138 1.00 0.00 H +ATOM 1537 HB3 ARG H 75 1.618 -2.488 0.651 1.00 0.00 H +ATOM 1538 HG2 ARG H 75 0.953 -4.117 2.915 1.00 0.00 H +ATOM 1539 HG3 ARG H 75 0.021 -3.819 1.701 1.00 0.00 H +ATOM 1540 HD2 ARG H 75 1.832 -5.066 0.353 1.00 0.00 H +ATOM 1541 HD3 ARG H 75 2.193 -5.698 1.733 1.00 0.00 H +ATOM 1542 HE ARG H 75 0.483 -6.973 0.756 1.00 0.00 H +ATOM 1543 HH11 ARG H 75 -0.486 -4.216 2.376 1.00 0.00 H +ATOM 1544 HH12 ARG H 75 -1.932 -4.566 2.443 1.00 0.00 H +ATOM 1545 HH21 ARG H 75 -1.869 -7.423 0.884 1.00 0.00 H +ATOM 1546 HH22 ARG H 75 -2.745 -6.435 1.575 1.00 0.00 H +ATOM 1547 N TYR H 76 4.564 -2.052 0.125 1.00 0.00 N +ATOM 1548 CA TYR H 76 5.491 -0.899 0.051 1.00 0.00 C +ATOM 1549 C TYR H 76 4.583 0.343 0.111 1.00 0.00 C +ATOM 1550 O TYR H 76 3.913 0.559 -0.879 1.00 0.00 O +ATOM 1551 CB TYR H 76 6.295 -0.961 -1.220 1.00 0.00 C +ATOM 1552 CG TYR H 76 6.885 0.383 -1.579 1.00 0.00 C +ATOM 1553 CD1 TYR H 76 7.994 0.877 -0.903 1.00 0.00 C +ATOM 1554 CD2 TYR H 76 6.337 1.093 -2.656 1.00 0.00 C +ATOM 1555 CE1 TYR H 76 8.528 2.116 -1.251 1.00 0.00 C +ATOM 1556 CE2 TYR H 76 6.835 2.362 -2.998 1.00 0.00 C +ATOM 1557 CZ TYR H 76 7.917 2.853 -2.282 1.00 0.00 C +ATOM 1558 OH TYR H 76 8.451 4.040 -2.663 1.00 0.00 O +ATOM 1559 H TYR H 76 4.240 -2.307 -0.630 1.00 0.00 H +ATOM 1560 HA TYR H 76 6.141 -0.887 0.771 1.00 0.00 H +ATOM 1561 HB2 TYR H 76 7.008 -1.611 -1.120 1.00 0.00 H +ATOM 1562 HB3 TYR H 76 5.730 -1.270 -1.945 1.00 0.00 H +ATOM 1563 HD1 TYR H 76 8.380 0.380 -0.218 1.00 0.00 H +ATOM 1564 HD2 TYR H 76 5.640 0.722 -3.147 1.00 0.00 H +ATOM 1565 HE1 TYR H 76 9.275 2.450 -0.809 1.00 0.00 H +ATOM 1566 HE2 TYR H 76 6.450 2.858 -3.684 1.00 0.00 H +ATOM 1567 HH TYR H 76 8.029 4.338 -3.325 1.00 0.00 H +ATOM 1568 N GLU H 77 4.431 0.999 1.222 1.00 0.00 N +ATOM 1569 CA GLU H 77 3.498 2.105 1.458 1.00 0.00 C +ATOM 1570 C GLU H 77 3.806 3.378 0.746 1.00 0.00 C +ATOM 1571 O GLU H 77 4.353 4.365 1.276 1.00 0.00 O +ATOM 1572 CB GLU H 77 3.407 2.195 2.991 1.00 0.00 C +ATOM 1573 CG GLU H 77 2.577 0.963 3.481 1.00 0.00 C +ATOM 1574 CD GLU H 77 2.489 0.840 4.983 1.00 0.00 C +ATOM 1575 OE1 GLU H 77 3.612 0.649 5.526 1.00 0.00 O +ATOM 1576 OE2 GLU H 77 1.401 0.887 5.544 1.00 0.00 O +ATOM 1577 H GLU H 77 4.895 0.811 1.921 1.00 0.00 H +ATOM 1578 HA GLU H 77 2.630 1.930 1.062 1.00 0.00 H +ATOM 1579 HB2 GLU H 77 4.292 2.190 3.387 1.00 0.00 H +ATOM 1580 HB3 GLU H 77 2.980 3.024 3.260 1.00 0.00 H +ATOM 1581 HG2 GLU H 77 1.680 1.024 3.118 1.00 0.00 H +ATOM 1582 HG3 GLU H 77 2.974 0.154 3.122 1.00 0.00 H +ATOM 1583 N ARG H 77A 3.571 3.379 -0.561 1.00 0.00 N +ATOM 1584 CA ARG H 77A 3.804 4.426 -1.524 1.00 0.00 C +ATOM 1585 C ARG H 77A 3.195 5.752 -1.019 1.00 0.00 C +ATOM 1586 O ARG H 77A 2.009 5.845 -0.659 1.00 0.00 O +ATOM 1587 CB ARG H 77A 3.159 4.040 -2.897 1.00 0.00 C +ATOM 1588 CG ARG H 77A 3.816 4.741 -4.083 1.00 0.00 C +ATOM 1589 CD ARG H 77A 3.437 4.298 -5.473 1.00 0.00 C +ATOM 1590 NE ARG H 77A 2.128 3.665 -5.673 1.00 0.00 N +ATOM 1591 CZ ARG H 77A 1.077 4.335 -6.131 1.00 0.00 C +ATOM 1592 NH1 ARG H 77A 1.189 5.587 -6.664 1.00 0.00 N +ATOM 1593 NH2 ARG H 77A -0.097 3.716 -6.129 1.00 0.00 N +ATOM 1594 H ARG H 77A 3.233 2.684 -0.939 1.00 0.00 H +ATOM 1595 HA ARG H 77A 4.760 4.539 -1.641 1.00 0.00 H +ATOM 1596 HB2 ARG H 77A 3.222 3.080 -3.020 1.00 0.00 H +ATOM 1597 HB3 ARG H 77A 2.215 4.262 -2.879 1.00 0.00 H +ATOM 1598 HG2 ARG H 77A 3.622 5.689 -4.011 1.00 0.00 H +ATOM 1599 HG3 ARG H 77A 4.776 4.640 -3.992 1.00 0.00 H +ATOM 1600 HD2 ARG H 77A 3.481 5.075 -6.053 1.00 0.00 H +ATOM 1601 HD3 ARG H 77A 4.115 3.676 -5.780 1.00 0.00 H +ATOM 1602 HE ARG H 77A 2.038 2.830 -5.487 1.00 0.00 H +ATOM 1603 HH11 ARG H 77A 1.959 5.967 -6.711 1.00 0.00 H +ATOM 1604 HH12 ARG H 77A 0.489 5.996 -6.952 1.00 0.00 H +ATOM 1605 HH21 ARG H 77A -0.157 2.909 -5.838 1.00 0.00 H +ATOM 1606 HH22 ARG H 77A -0.798 4.122 -6.419 1.00 0.00 H +ATOM 1607 N ASN H 78 4.108 6.718 -0.953 1.00 0.00 N +ATOM 1608 CA ASN H 78 3.784 8.084 -0.578 1.00 0.00 C +ATOM 1609 C ASN H 78 3.764 8.321 0.916 1.00 0.00 C +ATOM 1610 O ASN H 78 3.556 9.468 1.342 1.00 0.00 O +ATOM 1611 CB ASN H 78 2.491 8.493 -1.314 1.00 0.00 C +ATOM 1612 CG ASN H 78 2.627 8.906 -2.766 1.00 0.00 C +ATOM 1613 OD1 ASN H 78 1.629 9.398 -3.361 1.00 0.00 O +ATOM 1614 ND2 ASN H 78 3.724 8.775 -3.490 1.00 0.00 N +ATOM 1615 H ASN H 78 4.941 6.594 -1.127 1.00 0.00 H +ATOM 1616 HA ASN H 78 4.499 8.674 -0.865 1.00 0.00 H +ATOM 1617 HB2 ASN H 78 1.870 7.749 -1.269 1.00 0.00 H +ATOM 1618 HB3 ASN H 78 2.087 9.229 -0.828 1.00 0.00 H +ATOM 1619 HD21 ASN H 78 3.727 9.019 -4.315 1.00 0.00 H +ATOM 1620 HD22 ASN H 78 4.435 8.445 -3.137 1.00 0.00 H +ATOM 1621 N ILE H 79 3.853 7.285 1.726 1.00 0.00 N +ATOM 1622 CA ILE H 79 3.883 7.302 3.199 1.00 0.00 C +ATOM 1623 C ILE H 79 5.261 7.004 3.751 1.00 0.00 C +ATOM 1624 O ILE H 79 5.920 7.858 4.425 1.00 0.00 O +ATOM 1625 CB ILE H 79 2.752 6.370 3.741 1.00 0.00 C +ATOM 1626 CG1 ILE H 79 1.418 6.781 3.088 1.00 0.00 C +ATOM 1627 CG2 ILE H 79 2.631 6.398 5.303 1.00 0.00 C +ATOM 1628 CD1 ILE H 79 0.190 5.955 3.493 1.00 0.00 C +ATOM 1629 H ILE H 79 3.902 6.484 1.417 1.00 0.00 H +ATOM 1630 HA ILE H 79 3.698 8.198 3.520 1.00 0.00 H +ATOM 1631 HB ILE H 79 2.979 5.457 3.506 1.00 0.00 H +ATOM 1632 HG12 ILE H 79 1.246 7.711 3.303 1.00 0.00 H +ATOM 1633 HG13 ILE H 79 1.519 6.727 2.125 1.00 0.00 H +ATOM 1634 HG21 ILE H 79 1.917 5.804 5.583 1.00 0.00 H +ATOM 1635 HG22 ILE H 79 3.467 6.106 5.698 1.00 0.00 H +ATOM 1636 HG23 ILE H 79 2.434 7.301 5.596 1.00 0.00 H +ATOM 1637 HD11 ILE H 79 -0.593 6.291 3.030 1.00 0.00 H +ATOM 1638 HD12 ILE H 79 0.332 5.026 3.254 1.00 0.00 H +ATOM 1639 HD13 ILE H 79 0.054 6.025 4.451 1.00 0.00 H +ATOM 1640 N GLU H 80 5.809 5.817 3.449 1.00 0.00 N +ATOM 1641 CA GLU H 80 7.101 5.399 3.956 1.00 0.00 C +ATOM 1642 C GLU H 80 8.264 5.990 3.250 1.00 0.00 C +ATOM 1643 O GLU H 80 8.198 6.411 2.071 1.00 0.00 O +ATOM 1644 CB GLU H 80 7.168 3.868 3.981 1.00 0.00 C +ATOM 1645 CG GLU H 80 7.520 3.061 2.750 1.00 0.00 C +ATOM 1646 CD GLU H 80 7.650 1.549 2.894 1.00 0.00 C +ATOM 1647 OE1 GLU H 80 6.730 0.748 2.856 1.00 0.00 O +ATOM 1648 OE2 GLU H 80 8.877 1.286 3.059 1.00 0.00 O +ATOM 1649 H GLU H 80 5.430 5.236 2.940 1.00 0.00 H +ATOM 1650 HA GLU H 80 7.172 5.747 4.859 1.00 0.00 H +ATOM 1651 HB2 GLU H 80 7.811 3.627 4.667 1.00 0.00 H +ATOM 1652 HB3 GLU H 80 6.301 3.555 4.282 1.00 0.00 H +ATOM 1653 HG2 GLU H 80 6.845 3.238 2.077 1.00 0.00 H +ATOM 1654 HG3 GLU H 80 8.361 3.399 2.404 1.00 0.00 H +ATOM 1655 N LYS H 81 9.389 6.177 3.904 1.00 0.00 N +ATOM 1656 CA LYS H 81 10.660 6.610 3.340 1.00 0.00 C +ATOM 1657 C LYS H 81 11.657 5.450 3.591 1.00 0.00 C +ATOM 1658 O LYS H 81 11.694 4.955 4.731 1.00 0.00 O +ATOM 1659 CB LYS H 81 11.217 7.908 3.815 1.00 0.00 C +ATOM 1660 CG LYS H 81 10.327 9.132 3.487 1.00 0.00 C +ATOM 1661 CD LYS H 81 9.779 9.056 2.046 1.00 0.00 C +ATOM 1662 CE LYS H 81 8.732 10.148 1.736 1.00 0.00 C +ATOM 1663 NZ LYS H 81 7.551 9.561 0.984 1.00 0.00 N +ATOM 1664 H LYS H 81 9.441 6.046 4.752 1.00 0.00 H +ATOM 1665 HA LYS H 81 10.504 6.799 2.401 1.00 0.00 H +ATOM 1666 HB2 LYS H 81 11.347 7.862 4.775 1.00 0.00 H +ATOM 1667 HB3 LYS H 81 12.092 8.039 3.417 1.00 0.00 H +ATOM 1668 HG2 LYS H 81 9.588 9.175 4.114 1.00 0.00 H +ATOM 1669 HG3 LYS H 81 10.841 9.947 3.597 1.00 0.00 H +ATOM 1670 HD2 LYS H 81 10.516 9.136 1.421 1.00 0.00 H +ATOM 1671 HD3 LYS H 81 9.380 8.183 1.903 1.00 0.00 H +ATOM 1672 HE2 LYS H 81 8.426 10.553 2.563 1.00 0.00 H +ATOM 1673 HE3 LYS H 81 9.139 10.853 1.208 1.00 0.00 H +ATOM 1674 HZ1 LYS H 81 6.815 10.021 1.181 1.00 0.00 H +ATOM 1675 HZ2 LYS H 81 7.704 9.607 0.108 1.00 0.00 H +ATOM 1676 HZ3 LYS H 81 7.441 8.710 1.221 1.00 0.00 H +ATOM 1677 N ILE H 82 12.423 5.061 2.629 1.00 0.00 N +ATOM 1678 CA ILE H 82 13.373 3.931 2.706 1.00 0.00 C +ATOM 1679 C ILE H 82 14.758 4.548 2.636 1.00 0.00 C +ATOM 1680 O ILE H 82 14.934 5.287 1.631 1.00 0.00 O +ATOM 1681 CB ILE H 82 13.136 2.945 1.505 1.00 0.00 C +ATOM 1682 CG1 ILE H 82 11.748 2.308 1.522 1.00 0.00 C +ATOM 1683 CG2 ILE H 82 14.274 1.879 1.421 1.00 0.00 C +ATOM 1684 CD1 ILE H 82 11.376 1.077 0.680 1.00 0.00 C +ATOM 1685 H ILE H 82 12.427 5.448 1.861 1.00 0.00 H +ATOM 1686 HA ILE H 82 13.260 3.417 3.521 1.00 0.00 H +ATOM 1687 HB ILE H 82 13.169 3.476 0.694 1.00 0.00 H +ATOM 1688 HG12 ILE H 82 11.565 2.074 2.445 1.00 0.00 H +ATOM 1689 HG13 ILE H 82 11.122 3.007 1.277 1.00 0.00 H +ATOM 1690 HG21 ILE H 82 14.106 1.284 0.674 1.00 0.00 H +ATOM 1691 HG22 ILE H 82 15.126 2.324 1.293 1.00 0.00 H +ATOM 1692 HG23 ILE H 82 14.298 1.366 2.244 1.00 0.00 H +ATOM 1693 HD11 ILE H 82 10.449 0.841 0.843 1.00 0.00 H +ATOM 1694 HD12 ILE H 82 11.497 1.280 -0.261 1.00 0.00 H +ATOM 1695 HD13 ILE H 82 11.947 0.332 0.926 1.00 0.00 H +ATOM 1696 N SER H 83 15.646 4.438 3.589 1.00 0.00 N +ATOM 1697 CA SER H 83 16.961 5.056 3.554 1.00 0.00 C +ATOM 1698 C SER H 83 18.081 3.961 3.590 1.00 0.00 C +ATOM 1699 O SER H 83 17.815 2.811 3.978 1.00 0.00 O +ATOM 1700 CB SER H 83 17.290 5.973 4.715 1.00 0.00 C +ATOM 1701 OG SER H 83 16.199 6.714 5.173 1.00 0.00 O +ATOM 1702 H SER H 83 15.503 3.986 4.306 1.00 0.00 H +ATOM 1703 HA SER H 83 16.934 5.578 2.737 1.00 0.00 H +ATOM 1704 HB2 SER H 83 17.640 5.442 5.447 1.00 0.00 H +ATOM 1705 HB3 SER H 83 17.994 6.583 4.445 1.00 0.00 H +ATOM 1706 HG SER H 83 16.454 7.249 5.768 1.00 0.00 H +ATOM 1707 N MET H 84 19.245 4.534 3.344 1.00 0.00 N +ATOM 1708 CA MET H 84 20.521 3.863 3.314 1.00 0.00 C +ATOM 1709 C MET H 84 21.367 4.317 4.516 1.00 0.00 C +ATOM 1710 O MET H 84 21.299 5.495 4.910 1.00 0.00 O +ATOM 1711 CB MET H 84 21.347 4.103 2.044 1.00 0.00 C +ATOM 1712 CG MET H 84 20.779 3.285 0.899 1.00 0.00 C +ATOM 1713 SD MET H 84 21.774 3.722 -0.624 1.00 0.00 S +ATOM 1714 CE MET H 84 21.115 2.376 -1.672 1.00 0.00 C +ATOM 1715 H MET H 84 19.312 5.376 3.181 1.00 0.00 H +ATOM 1716 HA MET H 84 20.311 2.916 3.341 1.00 0.00 H +ATOM 1717 HB2 MET H 84 21.337 5.046 1.815 1.00 0.00 H +ATOM 1718 HB3 MET H 84 22.273 3.858 2.199 1.00 0.00 H +ATOM 1719 HG2 MET H 84 20.842 2.336 1.090 1.00 0.00 H +ATOM 1720 HG3 MET H 84 19.840 3.486 0.765 1.00 0.00 H +ATOM 1721 HE1 MET H 84 21.521 2.422 -2.552 1.00 0.00 H +ATOM 1722 HE2 MET H 84 21.320 1.519 -1.266 1.00 0.00 H +ATOM 1723 HE3 MET H 84 20.153 2.472 -1.755 1.00 0.00 H +ATOM 1724 N LEU H 85 22.224 3.401 4.930 1.00 0.00 N +ATOM 1725 CA LEU H 85 23.116 3.624 6.071 1.00 0.00 C +ATOM 1726 C LEU H 85 24.442 4.196 5.629 1.00 0.00 C +ATOM 1727 O LEU H 85 24.943 3.730 4.587 1.00 0.00 O +ATOM 1728 CB LEU H 85 23.354 2.258 6.775 1.00 0.00 C +ATOM 1729 CG LEU H 85 22.042 1.540 7.165 1.00 0.00 C +ATOM 1730 CD1 LEU H 85 22.308 0.353 8.063 1.00 0.00 C +ATOM 1731 CD2 LEU H 85 21.224 2.612 7.880 1.00 0.00 C +ATOM 1732 H LEU H 85 22.311 2.629 4.562 1.00 0.00 H +ATOM 1733 HA LEU H 85 22.703 4.261 6.675 1.00 0.00 H +ATOM 1734 HB2 LEU H 85 23.869 1.683 6.187 1.00 0.00 H +ATOM 1735 HB3 LEU H 85 23.888 2.400 7.572 1.00 0.00 H +ATOM 1736 HG LEU H 85 21.577 1.177 6.395 1.00 0.00 H +ATOM 1737 HD11 LEU H 85 21.468 -0.076 8.290 1.00 0.00 H +ATOM 1738 HD12 LEU H 85 22.880 -0.280 7.602 1.00 0.00 H +ATOM 1739 HD13 LEU H 85 22.747 0.653 8.874 1.00 0.00 H +ATOM 1740 HD21 LEU H 85 20.374 2.237 8.161 1.00 0.00 H +ATOM 1741 HD22 LEU H 85 21.711 2.926 8.658 1.00 0.00 H +ATOM 1742 HD23 LEU H 85 21.066 3.355 7.277 1.00 0.00 H +ATOM 1743 N GLU H 86 24.954 5.100 6.412 1.00 0.00 N +ATOM 1744 CA GLU H 86 26.302 5.620 6.171 1.00 0.00 C +ATOM 1745 C GLU H 86 27.278 4.867 7.100 1.00 0.00 C +ATOM 1746 O GLU H 86 28.480 4.606 6.828 1.00 0.00 O +ATOM 1747 CB GLU H 86 26.368 7.088 6.510 1.00 0.00 C +ATOM 1748 CG GLU H 86 27.195 8.002 5.617 1.00 0.00 C +ATOM 1749 CD GLU H 86 27.721 9.226 6.355 1.00 0.00 C +ATOM 1750 OE1 GLU H 86 27.111 10.275 6.580 1.00 0.00 O +ATOM 1751 OE2 GLU H 86 28.898 8.953 6.773 1.00 0.00 O +ATOM 1752 H GLU H 86 24.552 5.438 7.093 1.00 0.00 H +ATOM 1753 HA GLU H 86 26.532 5.497 5.237 1.00 0.00 H +ATOM 1754 HB2 GLU H 86 25.460 7.429 6.522 1.00 0.00 H +ATOM 1755 HB3 GLU H 86 26.713 7.167 7.413 1.00 0.00 H +ATOM 1756 HG2 GLU H 86 27.943 7.502 5.253 1.00 0.00 H +ATOM 1757 HG3 GLU H 86 26.654 8.290 4.865 1.00 0.00 H +ATOM 1758 N LYS H 87 26.788 4.540 8.309 1.00 0.00 N +ATOM 1759 CA LYS H 87 27.694 3.950 9.302 1.00 0.00 C +ATOM 1760 C LYS H 87 26.905 3.289 10.417 1.00 0.00 C +ATOM 1761 O LYS H 87 25.850 3.872 10.783 1.00 0.00 O +ATOM 1762 CB LYS H 87 28.487 5.091 9.939 1.00 0.00 C +ATOM 1763 CG LYS H 87 29.988 4.855 10.068 1.00 0.00 C +ATOM 1764 CD LYS H 87 30.305 3.597 10.872 1.00 0.00 C +ATOM 1765 CE LYS H 87 31.637 2.993 10.428 1.00 0.00 C +ATOM 1766 NZ LYS H 87 31.628 1.487 10.684 1.00 0.00 N +ATOM 1767 H LYS H 87 25.973 4.646 8.562 1.00 0.00 H +ATOM 1768 HA LYS H 87 28.262 3.296 8.866 1.00 0.00 H +ATOM 1769 HB2 LYS H 87 28.346 5.895 9.414 1.00 0.00 H +ATOM 1770 HB3 LYS H 87 28.125 5.262 10.823 1.00 0.00 H +ATOM 1771 HG2 LYS H 87 30.379 4.779 9.184 1.00 0.00 H +ATOM 1772 HG3 LYS H 87 30.399 5.623 10.495 1.00 0.00 H +ATOM 1773 HD2 LYS H 87 30.341 3.812 11.817 1.00 0.00 H +ATOM 1774 HD3 LYS H 87 29.595 2.946 10.756 1.00 0.00 H +ATOM 1775 HE2 LYS H 87 31.784 3.169 9.486 1.00 0.00 H +ATOM 1776 HE3 LYS H 87 32.368 3.408 10.912 1.00 0.00 H +ATOM 1777 HZ1 LYS H 87 32.404 1.242 11.045 1.00 0.00 H +ATOM 1778 HZ2 LYS H 87 30.965 1.284 11.242 1.00 0.00 H +ATOM 1779 HZ3 LYS H 87 31.510 1.056 9.915 1.00 0.00 H +ATOM 1780 N ILE H 88 27.523 2.270 10.938 1.00 0.00 N +ATOM 1781 CA ILE H 88 26.986 1.500 12.077 1.00 0.00 C +ATOM 1782 C ILE H 88 27.980 1.557 13.262 1.00 0.00 C +ATOM 1783 O ILE H 88 29.162 1.372 13.048 1.00 0.00 O +ATOM 1784 CB ILE H 88 26.800 0.000 11.642 1.00 0.00 C +ATOM 1785 CG1 ILE H 88 25.660 -0.173 10.621 1.00 0.00 C +ATOM 1786 CG2 ILE H 88 26.696 -0.930 12.876 1.00 0.00 C +ATOM 1787 CD1 ILE H 88 25.376 -1.701 10.344 1.00 0.00 C +ATOM 1788 H ILE H 88 28.281 1.982 10.652 1.00 0.00 H +ATOM 1789 HA ILE H 88 26.135 1.879 12.348 1.00 0.00 H +ATOM 1790 HB ILE H 88 27.598 -0.279 11.167 1.00 0.00 H +ATOM 1791 HG12 ILE H 88 24.855 0.254 10.954 1.00 0.00 H +ATOM 1792 HG13 ILE H 88 25.894 0.272 9.791 1.00 0.00 H +ATOM 1793 HG21 ILE H 88 26.582 -1.847 12.582 1.00 0.00 H +ATOM 1794 HG22 ILE H 88 27.506 -0.859 13.404 1.00 0.00 H +ATOM 1795 HG23 ILE H 88 25.934 -0.667 13.416 1.00 0.00 H +ATOM 1796 HD11 ILE H 88 24.656 -1.785 9.700 1.00 0.00 H +ATOM 1797 HD12 ILE H 88 26.176 -2.120 9.991 1.00 0.00 H +ATOM 1798 HD13 ILE H 88 25.121 -2.138 11.172 1.00 0.00 H +ATOM 1799 N TYR H 89 27.515 1.807 14.438 1.00 0.00 N +ATOM 1800 CA TYR H 89 28.282 1.884 15.683 1.00 0.00 C +ATOM 1801 C TYR H 89 27.655 0.938 16.712 1.00 0.00 C +ATOM 1802 O TYR H 89 26.424 0.977 16.982 1.00 0.00 O +ATOM 1803 CB TYR H 89 28.416 3.310 16.186 1.00 0.00 C +ATOM 1804 CG TYR H 89 28.913 4.302 15.133 1.00 0.00 C +ATOM 1805 CD1 TYR H 89 28.031 4.801 14.168 1.00 0.00 C +ATOM 1806 CD2 TYR H 89 30.232 4.780 15.125 1.00 0.00 C +ATOM 1807 CE1 TYR H 89 28.440 5.733 13.222 1.00 0.00 C +ATOM 1808 CE2 TYR H 89 30.662 5.717 14.192 1.00 0.00 C +ATOM 1809 CZ TYR H 89 29.748 6.201 13.256 1.00 0.00 C +ATOM 1810 OH TYR H 89 30.191 7.062 12.281 1.00 0.00 O +ATOM 1811 H TYR H 89 26.677 1.952 14.566 1.00 0.00 H +ATOM 1812 HA TYR H 89 29.193 1.594 15.518 1.00 0.00 H +ATOM 1813 HB2 TYR H 89 27.554 3.608 16.516 1.00 0.00 H +ATOM 1814 HB3 TYR H 89 29.027 3.320 16.939 1.00 0.00 H +ATOM 1815 HD1 TYR H 89 27.150 4.502 14.160 1.00 0.00 H +ATOM 1816 HD2 TYR H 89 30.833 4.462 15.759 1.00 0.00 H +ATOM 1817 HE1 TYR H 89 27.846 6.039 12.575 1.00 0.00 H +ATOM 1818 HE2 TYR H 89 31.543 6.016 14.192 1.00 0.00 H +ATOM 1819 HH TYR H 89 30.732 7.611 12.616 1.00 0.00 H +ATOM 1820 N ILE H 90 28.524 0.022 17.157 1.00 0.00 N +ATOM 1821 CA ILE H 90 28.155 -1.024 18.112 1.00 0.00 C +ATOM 1822 C ILE H 90 28.833 -0.774 19.438 1.00 0.00 C +ATOM 1823 O ILE H 90 30.053 -0.538 19.442 1.00 0.00 O +ATOM 1824 CB ILE H 90 28.434 -2.478 17.541 1.00 0.00 C +ATOM 1825 CG1 ILE H 90 27.322 -2.825 16.539 1.00 0.00 C +ATOM 1826 CG2 ILE H 90 28.469 -3.605 18.620 1.00 0.00 C +ATOM 1827 CD1 ILE H 90 27.750 -3.836 15.469 1.00 0.00 C +ATOM 1828 H ILE H 90 29.347 -0.007 16.910 1.00 0.00 H +ATOM 1829 HA ILE H 90 27.197 -0.985 18.259 1.00 0.00 H +ATOM 1830 HB ILE H 90 29.316 -2.446 17.139 1.00 0.00 H +ATOM 1831 HG12 ILE H 90 26.561 -3.181 17.023 1.00 0.00 H +ATOM 1832 HG13 ILE H 90 27.025 -2.011 16.103 1.00 0.00 H +ATOM 1833 HG21 ILE H 90 28.644 -4.458 18.192 1.00 0.00 H +ATOM 1834 HG22 ILE H 90 29.171 -3.416 19.263 1.00 0.00 H +ATOM 1835 HG23 ILE H 90 27.614 -3.642 19.077 1.00 0.00 H +ATOM 1836 HD11 ILE H 90 27.006 -4.010 14.872 1.00 0.00 H +ATOM 1837 HD12 ILE H 90 28.493 -3.475 14.961 1.00 0.00 H +ATOM 1838 HD13 ILE H 90 28.022 -4.663 15.896 1.00 0.00 H +ATOM 1839 N HIS H 91 28.133 -0.872 20.546 1.00 0.00 N +ATOM 1840 CA HIS H 91 28.818 -0.646 21.855 1.00 0.00 C +ATOM 1841 C HIS H 91 30.060 -1.541 21.931 1.00 0.00 C +ATOM 1842 O HIS H 91 30.101 -2.766 21.639 1.00 0.00 O +ATOM 1843 CB HIS H 91 27.872 -0.832 23.023 1.00 0.00 C +ATOM 1844 CG HIS H 91 28.421 -0.247 24.290 1.00 0.00 C +ATOM 1845 ND1 HIS H 91 29.561 -0.720 24.882 1.00 0.00 N +ATOM 1846 CD2 HIS H 91 27.929 0.718 25.114 1.00 0.00 C +ATOM 1847 CE1 HIS H 91 29.705 -0.108 26.054 1.00 0.00 C +ATOM 1848 NE2 HIS H 91 28.737 0.735 26.234 1.00 0.00 N +ATOM 1849 H HIS H 91 27.295 -1.059 20.591 1.00 0.00 H +ATOM 1850 HA HIS H 91 29.111 0.277 21.914 1.00 0.00 H +ATOM 1851 HB2 HIS H 91 27.020 -0.415 22.818 1.00 0.00 H +ATOM 1852 HB3 HIS H 91 27.701 -1.778 23.152 1.00 0.00 H +ATOM 1853 HD1 HIS H 91 30.092 -1.311 24.553 1.00 0.00 H +ATOM 1854 HD2 HIS H 91 27.191 1.261 24.954 1.00 0.00 H +ATOM 1855 HE1 HIS H 91 30.398 -0.262 26.655 1.00 0.00 H +ATOM 1856 HE2 HIS H 91 28.618 1.222 26.933 1.00 0.00 H +ATOM 1857 N PRO H 92 31.203 -0.900 22.198 1.00 0.00 N +ATOM 1858 CA PRO H 92 32.487 -1.612 22.266 1.00 0.00 C +ATOM 1859 C PRO H 92 32.448 -2.718 23.318 1.00 0.00 C +ATOM 1860 O PRO H 92 33.086 -3.776 23.024 1.00 0.00 O +ATOM 1861 CB PRO H 92 33.529 -0.562 22.512 1.00 0.00 C +ATOM 1862 CG PRO H 92 32.824 0.697 22.753 1.00 0.00 C +ATOM 1863 CD PRO H 92 31.340 0.499 22.580 1.00 0.00 C +ATOM 1864 HA PRO H 92 32.695 -2.081 21.443 1.00 0.00 H +ATOM 1865 HB2 PRO H 92 34.080 -0.798 23.275 1.00 0.00 H +ATOM 1866 HB3 PRO H 92 34.122 -0.482 21.748 1.00 0.00 H +ATOM 1867 HG2 PRO H 92 33.013 1.016 23.650 1.00 0.00 H +ATOM 1868 HG3 PRO H 92 33.141 1.377 22.138 1.00 0.00 H +ATOM 1869 HD2 PRO H 92 30.860 0.690 23.401 1.00 0.00 H +ATOM 1870 HD3 PRO H 92 30.982 1.088 21.898 1.00 0.00 H +ATOM 1871 N ARG H 93 31.618 -2.662 24.335 1.00 0.00 N +ATOM 1872 CA ARG H 93 31.559 -3.739 25.325 1.00 0.00 C +ATOM 1873 C ARG H 93 30.283 -4.560 25.337 1.00 0.00 C +ATOM 1874 O ARG H 93 29.925 -5.023 26.460 1.00 0.00 O +ATOM 1875 CB ARG H 93 31.812 -3.199 26.767 1.00 0.00 C +ATOM 1876 CG ARG H 93 33.186 -2.542 26.793 1.00 0.00 C +ATOM 1877 CD ARG H 93 33.533 -2.057 28.177 1.00 0.00 C +ATOM 1878 NE ARG H 93 33.596 -3.176 29.077 1.00 0.00 N +ATOM 1879 CZ ARG H 93 33.914 -3.353 30.350 1.00 0.00 C +ATOM 1880 NH1 ARG H 93 34.306 -2.346 31.120 1.00 0.00 N +ATOM 1881 NH2 ARG H 93 33.801 -4.582 30.927 1.00 0.00 N +ATOM 1882 H ARG H 93 31.074 -2.012 24.480 1.00 0.00 H +ATOM 1883 HA ARG H 93 32.267 -4.338 25.041 1.00 0.00 H +ATOM 1884 HB2 ARG H 93 31.126 -2.559 27.014 1.00 0.00 H +ATOM 1885 HB3 ARG H 93 31.770 -3.923 27.412 1.00 0.00 H +ATOM 1886 HG2 ARG H 93 33.856 -3.176 26.492 1.00 0.00 H +ATOM 1887 HG3 ARG H 93 33.202 -1.796 26.173 1.00 0.00 H +ATOM 1888 HD2 ARG H 93 34.385 -1.593 28.163 1.00 0.00 H +ATOM 1889 HD3 ARG H 93 32.868 -1.421 28.483 1.00 0.00 H +ATOM 1890 HE ARG H 93 33.372 -3.913 28.694 1.00 0.00 H +ATOM 1891 HH11 ARG H 93 34.359 -1.552 30.795 1.00 0.00 H +ATOM 1892 HH12 ARG H 93 34.507 -2.488 31.944 1.00 0.00 H +ATOM 1893 HH21 ARG H 93 33.521 -5.250 30.464 1.00 0.00 H +ATOM 1894 HH22 ARG H 93 34.009 -4.689 31.754 1.00 0.00 H +ATOM 1895 N TYR H 94 29.603 -4.707 24.239 1.00 0.00 N +ATOM 1896 CA TYR H 94 28.402 -5.542 24.062 1.00 0.00 C +ATOM 1897 C TYR H 94 28.829 -7.005 24.347 1.00 0.00 C +ATOM 1898 O TYR H 94 29.861 -7.422 23.803 1.00 0.00 O +ATOM 1899 CB TYR H 94 27.952 -5.341 22.604 1.00 0.00 C +ATOM 1900 CG TYR H 94 27.211 -6.461 21.905 1.00 0.00 C +ATOM 1901 CD1 TYR H 94 26.112 -7.080 22.506 1.00 0.00 C +ATOM 1902 CD2 TYR H 94 27.622 -6.908 20.642 1.00 0.00 C +ATOM 1903 CE1 TYR H 94 25.405 -8.093 21.886 1.00 0.00 C +ATOM 1904 CE2 TYR H 94 26.933 -7.966 20.026 1.00 0.00 C +ATOM 1905 CZ TYR H 94 25.802 -8.467 20.588 1.00 0.00 C +ATOM 1906 OH TYR H 94 25.149 -9.521 19.977 1.00 0.00 O +ATOM 1907 H TYR H 94 29.827 -4.303 23.514 1.00 0.00 H +ATOM 1908 HA TYR H 94 27.668 -5.315 24.654 1.00 0.00 H +ATOM 1909 HB2 TYR H 94 27.386 -4.554 22.578 1.00 0.00 H +ATOM 1910 HB3 TYR H 94 28.742 -5.140 22.079 1.00 0.00 H +ATOM 1911 HD1 TYR H 94 25.847 -6.801 23.353 1.00 0.00 H +ATOM 1912 HD2 TYR H 94 28.345 -6.508 20.215 1.00 0.00 H +ATOM 1913 HE1 TYR H 94 24.692 -8.513 22.311 1.00 0.00 H +ATOM 1914 HE2 TYR H 94 27.253 -8.325 19.230 1.00 0.00 H +ATOM 1915 HH TYR H 94 25.288 -9.495 19.149 1.00 0.00 H +ATOM 1916 N ASN H 95 28.123 -7.754 25.157 1.00 0.00 N +ATOM 1917 CA ASN H 95 28.528 -9.143 25.477 1.00 0.00 C +ATOM 1918 C ASN H 95 27.701 -10.179 24.715 1.00 0.00 C +ATOM 1919 O ASN H 95 26.649 -10.626 25.228 1.00 0.00 O +ATOM 1920 CB ASN H 95 28.402 -9.345 27.011 1.00 0.00 C +ATOM 1921 CG ASN H 95 29.227 -10.571 27.463 1.00 0.00 C +ATOM 1922 OD1 ASN H 95 29.662 -11.473 26.741 1.00 0.00 O +ATOM 1923 ND2 ASN H 95 29.503 -10.686 28.756 1.00 0.00 N +ATOM 1924 H ASN H 95 27.400 -7.495 25.544 1.00 0.00 H +ATOM 1925 HA ASN H 95 29.447 -9.276 25.196 1.00 0.00 H +ATOM 1926 HB2 ASN H 95 28.712 -8.551 27.474 1.00 0.00 H +ATOM 1927 HB3 ASN H 95 27.470 -9.468 27.251 1.00 0.00 H +ATOM 1928 HD21 ASN H 95 29.958 -11.358 29.040 1.00 0.00 H +ATOM 1929 HD22 ASN H 95 29.227 -10.088 29.309 1.00 0.00 H +ATOM 1930 N TRP H 96 28.093 -10.528 23.517 1.00 0.00 N +ATOM 1931 CA TRP H 96 27.323 -11.532 22.741 1.00 0.00 C +ATOM 1932 C TRP H 96 27.664 -12.922 23.304 1.00 0.00 C +ATOM 1933 O TRP H 96 26.842 -13.829 23.056 1.00 0.00 O +ATOM 1934 CB TRP H 96 27.553 -11.438 21.257 1.00 0.00 C +ATOM 1935 CG TRP H 96 28.965 -11.512 20.836 1.00 0.00 C +ATOM 1936 CD1 TRP H 96 29.784 -10.453 20.532 1.00 0.00 C +ATOM 1937 CD2 TRP H 96 29.784 -12.699 20.660 1.00 0.00 C +ATOM 1938 NE1 TRP H 96 31.090 -10.896 20.319 1.00 0.00 N +ATOM 1939 CE2 TRP H 96 31.062 -12.280 20.265 1.00 0.00 C +ATOM 1940 CE3 TRP H 96 29.522 -14.083 20.793 1.00 0.00 C +ATOM 1941 CZ2 TRP H 96 32.093 -13.197 20.011 1.00 0.00 C +ATOM 1942 CZ3 TRP H 96 30.512 -14.995 20.464 1.00 0.00 C +ATOM 1943 CH2 TRP H 96 31.764 -14.543 20.150 1.00 0.00 C +ATOM 1944 H TRP H 96 28.788 -10.215 23.119 1.00 0.00 H +ATOM 1945 HA TRP H 96 26.375 -11.357 22.844 1.00 0.00 H +ATOM 1946 HB2 TRP H 96 27.063 -12.153 20.822 1.00 0.00 H +ATOM 1947 HB3 TRP H 96 27.178 -10.602 20.938 1.00 0.00 H +ATOM 1948 HD1 TRP H 96 29.508 -9.567 20.476 1.00 0.00 H +ATOM 1949 HE1 TRP H 96 31.787 -10.399 20.236 1.00 0.00 H +ATOM 1950 HE3 TRP H 96 28.694 -14.377 21.098 1.00 0.00 H +ATOM 1951 HZ2 TRP H 96 32.946 -12.922 19.764 1.00 0.00 H +ATOM 1952 HZ3 TRP H 96 30.327 -15.906 20.457 1.00 0.00 H +ATOM 1953 HH2 TRP H 96 32.436 -15.173 20.022 1.00 0.00 H +ATOM 1954 N ARG H 97 28.823 -13.078 23.936 1.00 0.00 N +ATOM 1955 CA ARG H 97 29.239 -14.360 24.463 1.00 0.00 C +ATOM 1956 C ARG H 97 28.423 -14.925 25.610 1.00 0.00 C +ATOM 1957 O ARG H 97 28.320 -16.183 25.651 1.00 0.00 O +ATOM 1958 CB ARG H 97 30.719 -14.416 24.901 1.00 0.00 C +ATOM 1959 CG ARG H 97 31.698 -14.150 23.794 1.00 0.00 C +ATOM 1960 CD ARG H 97 33.094 -14.110 24.309 1.00 0.00 C +ATOM 1961 NE ARG H 97 34.014 -14.308 23.169 1.00 0.00 N +ATOM 1962 CZ ARG H 97 34.232 -15.543 22.658 1.00 0.00 C +ATOM 1963 NH1 ARG H 97 33.740 -16.686 23.182 1.00 0.00 N +ATOM 1964 NH2 ARG H 97 34.840 -15.484 21.469 1.00 0.00 N +ATOM 1965 H ARG H 97 29.386 -12.441 24.068 1.00 0.00 H +ATOM 1966 HA ARG H 97 29.085 -14.912 23.681 1.00 0.00 H +ATOM 1967 HB2 ARG H 97 30.861 -13.767 25.608 1.00 0.00 H +ATOM 1968 HB3 ARG H 97 30.902 -15.291 25.278 1.00 0.00 H +ATOM 1969 HG2 ARG H 97 31.620 -14.840 23.117 1.00 0.00 H +ATOM 1970 HG3 ARG H 97 31.484 -13.307 23.365 1.00 0.00 H +ATOM 1971 HD2 ARG H 97 33.270 -13.260 24.742 1.00 0.00 H +ATOM 1972 HD3 ARG H 97 33.228 -14.801 24.976 1.00 0.00 H +ATOM 1973 HE ARG H 97 34.416 -13.630 22.826 1.00 0.00 H +ATOM 1974 HH11 ARG H 97 33.251 -16.659 23.889 1.00 0.00 H +ATOM 1975 HH12 ARG H 97 33.916 -17.441 22.809 1.00 0.00 H +ATOM 1976 HH21 ARG H 97 35.041 -14.721 21.126 1.00 0.00 H +ATOM 1977 HH22 ARG H 97 35.030 -16.209 21.047 1.00 0.00 H +ATOM 1978 N GLU H 97A 27.881 -14.127 26.505 1.00 0.00 N +ATOM 1979 CA GLU H 97A 27.153 -14.692 27.617 1.00 0.00 C +ATOM 1980 C GLU H 97A 25.734 -14.232 27.746 1.00 0.00 C +ATOM 1981 O GLU H 97A 24.803 -15.115 27.582 1.00 0.00 O +ATOM 1982 CB GLU H 97A 27.961 -14.426 28.898 1.00 0.00 C +ATOM 1983 CG GLU H 97A 27.400 -14.884 30.254 1.00 0.00 C +ATOM 1984 CD GLU H 97A 28.057 -14.080 31.384 1.00 0.00 C +ATOM 1985 OE1 GLU H 97A 29.076 -13.373 31.102 1.00 0.00 O +ATOM 1986 OE2 GLU H 97A 27.521 -14.193 32.523 1.00 0.00 O +ATOM 1987 H GLU H 97A 27.921 -13.268 26.489 1.00 0.00 H +ATOM 1988 HA GLU H 97A 27.064 -15.644 27.454 1.00 0.00 H +ATOM 1989 HB2 GLU H 97A 28.829 -14.844 28.786 1.00 0.00 H +ATOM 1990 HB3 GLU H 97A 28.112 -13.469 28.954 1.00 0.00 H +ATOM 1991 HG2 GLU H 97A 26.438 -14.760 30.274 1.00 0.00 H +ATOM 1992 HG3 GLU H 97A 27.567 -15.831 30.380 1.00 0.00 H +ATOM 1993 N ASN H 98 25.444 -12.940 27.972 1.00 0.00 N +ATOM 1994 CA ASN H 98 24.050 -12.544 28.272 1.00 0.00 C +ATOM 1995 C ASN H 98 23.481 -11.374 27.511 1.00 0.00 C +ATOM 1996 O ASN H 98 22.469 -10.835 28.083 1.00 0.00 O +ATOM 1997 CB ASN H 98 23.920 -12.387 29.839 1.00 0.00 C +ATOM 1998 CG ASN H 98 24.930 -11.361 30.328 1.00 0.00 C +ATOM 1999 OD1 ASN H 98 25.695 -10.868 29.480 1.00 0.00 O +ATOM 2000 ND2 ASN H 98 25.028 -10.855 31.532 1.00 0.00 N +ATOM 2001 H ASN H 98 26.015 -12.297 27.958 1.00 0.00 H +ATOM 2002 HA ASN H 98 23.484 -13.258 27.939 1.00 0.00 H +ATOM 2003 HB2 ASN H 98 23.021 -12.108 30.073 1.00 0.00 H +ATOM 2004 HB3 ASN H 98 24.074 -13.240 30.274 1.00 0.00 H +ATOM 2005 HD21 ASN H 98 25.593 -10.226 31.689 1.00 0.00 H +ATOM 2006 HD22 ASN H 98 24.527 -11.151 32.165 1.00 0.00 H +ATOM 2007 N LEU H 99 24.035 -10.884 26.425 1.00 0.00 N +ATOM 2008 CA LEU H 99 23.556 -9.730 25.646 1.00 0.00 C +ATOM 2009 C LEU H 99 23.618 -8.415 26.484 1.00 0.00 C +ATOM 2010 O LEU H 99 22.670 -7.606 26.425 1.00 0.00 O +ATOM 2011 CB LEU H 99 22.120 -9.891 25.087 1.00 0.00 C +ATOM 2012 CG LEU H 99 21.802 -11.074 24.211 1.00 0.00 C +ATOM 2013 CD1 LEU H 99 20.488 -11.025 23.466 1.00 0.00 C +ATOM 2014 CD2 LEU H 99 22.976 -11.188 23.230 1.00 0.00 C +ATOM 2015 H LEU H 99 24.748 -11.229 26.089 1.00 0.00 H +ATOM 2016 HA LEU H 99 24.160 -9.682 24.888 1.00 0.00 H +ATOM 2017 HB2 LEU H 99 21.513 -9.916 25.843 1.00 0.00 H +ATOM 2018 HB3 LEU H 99 21.911 -9.089 24.582 1.00 0.00 H +ATOM 2019 HG LEU H 99 21.691 -11.848 24.784 1.00 0.00 H +ATOM 2020 HD11 LEU H 99 20.386 -11.831 22.936 1.00 0.00 H +ATOM 2021 HD12 LEU H 99 19.758 -10.961 24.101 1.00 0.00 H +ATOM 2022 HD13 LEU H 99 20.476 -10.251 22.881 1.00 0.00 H +ATOM 2023 HD21 LEU H 99 22.828 -11.939 22.634 1.00 0.00 H +ATOM 2024 HD22 LEU H 99 23.044 -10.372 22.710 1.00 0.00 H +ATOM 2025 HD23 LEU H 99 23.799 -11.326 23.725 1.00 0.00 H +ATOM 2026 N ASP H 100 24.648 -8.358 27.314 1.00 0.00 N +ATOM 2027 CA ASP H 100 24.856 -7.147 28.169 1.00 0.00 C +ATOM 2028 C ASP H 100 25.351 -6.045 27.190 1.00 0.00 C +ATOM 2029 O ASP H 100 26.204 -6.333 26.372 1.00 0.00 O +ATOM 2030 CB ASP H 100 25.791 -7.467 29.308 1.00 0.00 C +ATOM 2031 CG ASP H 100 25.960 -6.336 30.331 1.00 0.00 C +ATOM 2032 OD1 ASP H 100 24.958 -5.669 30.643 1.00 0.00 O +ATOM 2033 OD2 ASP H 100 27.110 -6.133 30.708 1.00 0.00 O +ATOM 2034 H ASP H 100 25.234 -8.980 27.412 1.00 0.00 H +ATOM 2035 HA ASP H 100 24.054 -6.834 28.616 1.00 0.00 H +ATOM 2036 HB2 ASP H 100 25.464 -8.257 29.767 1.00 0.00 H +ATOM 2037 HB3 ASP H 100 26.662 -7.691 28.943 1.00 0.00 H +ATOM 2038 N ARG H 101 24.771 -4.887 27.334 1.00 0.00 N +ATOM 2039 CA ARG H 101 24.982 -3.692 26.508 1.00 0.00 C +ATOM 2040 C ARG H 101 24.514 -3.906 25.065 1.00 0.00 C +ATOM 2041 O ARG H 101 25.248 -3.643 24.125 1.00 0.00 O +ATOM 2042 CB ARG H 101 26.397 -3.081 26.554 1.00 0.00 C +ATOM 2043 CG ARG H 101 26.983 -3.072 27.967 1.00 0.00 C +ATOM 2044 CD ARG H 101 28.373 -2.520 27.975 1.00 0.00 C +ATOM 2045 NE ARG H 101 28.817 -2.378 29.363 1.00 0.00 N +ATOM 2046 CZ ARG H 101 29.399 -3.396 30.045 1.00 0.00 C +ATOM 2047 NH1 ARG H 101 29.553 -4.628 29.537 1.00 0.00 N +ATOM 2048 NH2 ARG H 101 30.035 -3.052 31.149 1.00 0.00 N +ATOM 2049 H ARG H 101 24.197 -4.749 27.959 1.00 0.00 H +ATOM 2050 HA ARG H 101 24.419 -3.022 26.928 1.00 0.00 H +ATOM 2051 HB2 ARG H 101 26.983 -3.584 25.967 1.00 0.00 H +ATOM 2052 HB3 ARG H 101 26.366 -2.173 26.214 1.00 0.00 H +ATOM 2053 HG2 ARG H 101 26.418 -2.541 28.550 1.00 0.00 H +ATOM 2054 HG3 ARG H 101 26.989 -3.974 28.323 1.00 0.00 H +ATOM 2055 HD2 ARG H 101 28.971 -3.110 27.490 1.00 0.00 H +ATOM 2056 HD3 ARG H 101 28.396 -1.661 27.526 1.00 0.00 H +ATOM 2057 HE ARG H 101 28.705 -1.623 29.760 1.00 0.00 H +ATOM 2058 HH11 ARG H 101 29.276 -4.803 28.742 1.00 0.00 H +ATOM 2059 HH12 ARG H 101 29.928 -5.243 30.007 1.00 0.00 H +ATOM 2060 HH21 ARG H 101 30.060 -2.227 31.392 1.00 0.00 H +ATOM 2061 HH22 ARG H 101 30.425 -3.652 31.626 1.00 0.00 H +ATOM 2062 N ASP H 102 23.310 -4.461 24.975 1.00 0.00 N +ATOM 2063 CA ASP H 102 22.779 -4.792 23.602 1.00 0.00 C +ATOM 2064 C ASP H 102 22.248 -3.505 22.931 1.00 0.00 C +ATOM 2065 O ASP H 102 21.054 -3.213 23.022 1.00 0.00 O +ATOM 2066 CB ASP H 102 21.716 -5.860 23.861 1.00 0.00 C +ATOM 2067 CG ASP H 102 21.188 -6.467 22.583 1.00 0.00 C +ATOM 2068 OD1 ASP H 102 21.927 -6.290 21.568 1.00 0.00 O +ATOM 2069 OD2 ASP H 102 20.161 -7.128 22.698 1.00 0.00 O +ATOM 2070 H ASP H 102 22.795 -4.653 25.636 1.00 0.00 H +ATOM 2071 HA ASP H 102 23.441 -5.133 22.980 1.00 0.00 H +ATOM 2072 HB2 ASP H 102 22.093 -6.560 24.417 1.00 0.00 H +ATOM 2073 HB3 ASP H 102 20.981 -5.468 24.358 1.00 0.00 H +ATOM 2074 N ILE H 103 23.152 -2.716 22.371 1.00 0.00 N +ATOM 2075 CA ILE H 103 22.777 -1.411 21.774 1.00 0.00 C +ATOM 2076 C ILE H 103 23.700 -1.036 20.626 1.00 0.00 C +ATOM 2077 O ILE H 103 24.928 -1.351 20.664 1.00 0.00 O +ATOM 2078 CB ILE H 103 22.751 -0.333 22.922 1.00 0.00 C +ATOM 2079 CG1 ILE H 103 22.082 0.934 22.411 1.00 0.00 C +ATOM 2080 CG2 ILE H 103 24.188 -0.002 23.464 1.00 0.00 C +ATOM 2081 CD1 ILE H 103 21.661 1.951 23.455 1.00 0.00 C +ATOM 2082 H ILE H 103 23.990 -2.904 22.319 1.00 0.00 H +ATOM 2083 HA ILE H 103 21.892 -1.465 21.380 1.00 0.00 H +ATOM 2084 HB ILE H 103 22.245 -0.703 23.663 1.00 0.00 H +ATOM 2085 HG12 ILE H 103 22.690 1.369 21.792 1.00 0.00 H +ATOM 2086 HG13 ILE H 103 21.296 0.678 21.904 1.00 0.00 H +ATOM 2087 HG21 ILE H 103 24.124 0.664 24.167 1.00 0.00 H +ATOM 2088 HG22 ILE H 103 24.594 -0.808 23.819 1.00 0.00 H +ATOM 2089 HG23 ILE H 103 24.735 0.343 22.741 1.00 0.00 H +ATOM 2090 HD11 ILE H 103 21.249 2.712 23.018 1.00 0.00 H +ATOM 2091 HD12 ILE H 103 21.025 1.545 24.064 1.00 0.00 H +ATOM 2092 HD13 ILE H 103 22.440 2.247 23.951 1.00 0.00 H +ATOM 2093 N ALA H 104 23.142 -0.378 19.594 1.00 0.00 N +ATOM 2094 CA ALA H 104 23.835 0.100 18.418 1.00 0.00 C +ATOM 2095 C ALA H 104 23.131 1.371 17.889 1.00 0.00 C +ATOM 2096 O ALA H 104 21.886 1.473 17.976 1.00 0.00 O +ATOM 2097 CB ALA H 104 23.806 -0.911 17.271 1.00 0.00 C +ATOM 2098 H ALA H 104 22.302 -0.196 19.575 1.00 0.00 H +ATOM 2099 HA ALA H 104 24.753 0.263 18.687 1.00 0.00 H +ATOM 2100 HB1 ALA H 104 24.281 -0.548 16.507 1.00 0.00 H +ATOM 2101 HB2 ALA H 104 24.232 -1.735 17.555 1.00 0.00 H +ATOM 2102 HB3 ALA H 104 22.886 -1.092 17.022 1.00 0.00 H +ATOM 2103 N LEU H 105 23.936 2.166 17.199 1.00 0.00 N +ATOM 2104 CA LEU H 105 23.494 3.354 16.465 1.00 0.00 C +ATOM 2105 C LEU H 105 23.746 3.207 14.975 1.00 0.00 C +ATOM 2106 O LEU H 105 24.837 2.709 14.567 1.00 0.00 O +ATOM 2107 CB LEU H 105 24.265 4.578 16.989 1.00 0.00 C +ATOM 2108 CG LEU H 105 23.733 5.038 18.337 1.00 0.00 C +ATOM 2109 CD1 LEU H 105 24.706 5.968 19.033 1.00 0.00 C +ATOM 2110 CD2 LEU H 105 22.396 5.706 18.057 1.00 0.00 C +ATOM 2111 H LEU H 105 24.783 2.029 17.140 1.00 0.00 H +ATOM 2112 HA LEU H 105 22.540 3.465 16.603 1.00 0.00 H +ATOM 2113 HB2 LEU H 105 25.206 4.358 17.069 1.00 0.00 H +ATOM 2114 HB3 LEU H 105 24.197 5.303 16.348 1.00 0.00 H +ATOM 2115 HG LEU H 105 23.621 4.291 18.946 1.00 0.00 H +ATOM 2116 HD11 LEU H 105 24.337 6.242 19.887 1.00 0.00 H +ATOM 2117 HD12 LEU H 105 25.547 5.507 19.177 1.00 0.00 H +ATOM 2118 HD13 LEU H 105 24.857 6.751 18.481 1.00 0.00 H +ATOM 2119 HD21 LEU H 105 22.010 6.020 18.890 1.00 0.00 H +ATOM 2120 HD22 LEU H 105 22.529 6.458 17.459 1.00 0.00 H +ATOM 2121 HD23 LEU H 105 21.795 5.067 17.644 1.00 0.00 H +ATOM 2122 N MET H 106 22.840 3.706 14.174 1.00 0.00 N +ATOM 2123 CA MET H 106 23.021 3.701 12.702 1.00 0.00 C +ATOM 2124 C MET H 106 22.822 5.150 12.229 1.00 0.00 C +ATOM 2125 O MET H 106 21.790 5.748 12.597 1.00 0.00 O +ATOM 2126 CB MET H 106 22.035 2.747 11.987 1.00 0.00 C +ATOM 2127 CG MET H 106 22.226 1.376 12.633 1.00 0.00 C +ATOM 2128 SD MET H 106 20.825 0.334 12.124 1.00 0.00 S +ATOM 2129 CE MET H 106 21.579 -0.475 10.724 1.00 0.00 C +ATOM 2130 H MET H 106 22.103 4.059 14.441 1.00 0.00 H +ATOM 2131 HA MET H 106 23.906 3.373 12.480 1.00 0.00 H +ATOM 2132 HB2 MET H 106 21.120 3.054 12.089 1.00 0.00 H +ATOM 2133 HB3 MET H 106 22.217 2.710 11.035 1.00 0.00 H +ATOM 2134 HG2 MET H 106 23.066 0.980 12.352 1.00 0.00 H +ATOM 2135 HG3 MET H 106 22.259 1.455 13.599 1.00 0.00 H +ATOM 2136 HE1 MET H 106 20.943 -1.087 10.323 1.00 0.00 H +ATOM 2137 HE2 MET H 106 21.844 0.190 10.070 1.00 0.00 H +ATOM 2138 HE3 MET H 106 22.361 -0.968 11.018 1.00 0.00 H +ATOM 2139 N LYS H 107 23.747 5.597 11.403 1.00 0.00 N +ATOM 2140 CA LYS H 107 23.650 6.995 10.902 1.00 0.00 C +ATOM 2141 C LYS H 107 23.259 6.964 9.438 1.00 0.00 C +ATOM 2142 O LYS H 107 23.885 6.226 8.671 1.00 0.00 O +ATOM 2143 CB LYS H 107 24.856 7.831 11.172 1.00 0.00 C +ATOM 2144 CG LYS H 107 25.695 8.119 9.966 1.00 0.00 C +ATOM 2145 CD LYS H 107 26.512 9.388 10.225 1.00 0.00 C +ATOM 2146 CE LYS H 107 25.679 10.619 9.974 1.00 0.00 C +ATOM 2147 NZ LYS H 107 26.483 11.829 10.369 1.00 0.00 N +ATOM 2148 H LYS H 107 24.420 5.144 11.118 1.00 0.00 H +ATOM 2149 HA LYS H 107 22.956 7.446 11.408 1.00 0.00 H +ATOM 2150 HB2 LYS H 107 24.572 8.672 11.562 1.00 0.00 H +ATOM 2151 HB3 LYS H 107 25.405 7.382 11.834 1.00 0.00 H +ATOM 2152 HG2 LYS H 107 26.285 7.372 9.781 1.00 0.00 H +ATOM 2153 HG3 LYS H 107 25.132 8.236 9.185 1.00 0.00 H +ATOM 2154 HD2 LYS H 107 26.833 9.390 11.140 1.00 0.00 H +ATOM 2155 HD3 LYS H 107 27.293 9.398 9.650 1.00 0.00 H +ATOM 2156 HE2 LYS H 107 25.429 10.671 9.038 1.00 0.00 H +ATOM 2157 HE3 LYS H 107 24.856 10.579 10.486 1.00 0.00 H +ATOM 2158 HZ1 LYS H 107 25.990 12.356 10.890 1.00 0.00 H +ATOM 2159 HZ2 LYS H 107 27.210 11.571 10.812 1.00 0.00 H +ATOM 2160 HZ3 LYS H 107 26.725 12.276 9.639 1.00 0.00 H +ATOM 2161 N LEU H 108 22.112 7.625 9.145 1.00 0.00 N +ATOM 2162 CA LEU H 108 21.548 7.590 7.788 1.00 0.00 C +ATOM 2163 C LEU H 108 22.453 8.326 6.797 1.00 0.00 C +ATOM 2164 O LEU H 108 23.058 9.313 7.145 1.00 0.00 O +ATOM 2165 CB LEU H 108 20.131 8.134 7.859 1.00 0.00 C +ATOM 2166 CG LEU H 108 19.165 7.535 8.901 1.00 0.00 C +ATOM 2167 CD1 LEU H 108 17.759 8.055 8.603 1.00 0.00 C +ATOM 2168 CD2 LEU H 108 19.206 6.038 8.814 1.00 0.00 C +ATOM 2169 H LEU H 108 21.660 8.088 9.712 1.00 0.00 H +ATOM 2170 HA LEU H 108 21.503 6.682 7.449 1.00 0.00 H +ATOM 2171 HB2 LEU H 108 20.189 9.088 8.025 1.00 0.00 H +ATOM 2172 HB3 LEU H 108 19.728 8.022 6.984 1.00 0.00 H +ATOM 2173 HG LEU H 108 19.422 7.795 9.799 1.00 0.00 H +ATOM 2174 HD11 LEU H 108 17.135 7.689 9.249 1.00 0.00 H +ATOM 2175 HD12 LEU H 108 17.753 9.023 8.661 1.00 0.00 H +ATOM 2176 HD13 LEU H 108 17.496 7.783 7.710 1.00 0.00 H +ATOM 2177 HD21 LEU H 108 18.599 5.659 9.469 1.00 0.00 H +ATOM 2178 HD22 LEU H 108 18.938 5.758 7.925 1.00 0.00 H +ATOM 2179 HD23 LEU H 108 20.108 5.728 8.992 1.00 0.00 H +ATOM 2180 N LYS H 109 22.415 7.868 5.575 1.00 0.00 N +ATOM 2181 CA LYS H 109 23.174 8.530 4.464 1.00 0.00 C +ATOM 2182 C LYS H 109 22.724 9.974 4.255 1.00 0.00 C +ATOM 2183 O LYS H 109 23.525 10.930 4.093 1.00 0.00 O +ATOM 2184 CB LYS H 109 22.990 7.701 3.214 1.00 0.00 C +ATOM 2185 CG LYS H 109 24.191 7.595 2.310 1.00 0.00 C +ATOM 2186 CD LYS H 109 24.837 6.223 2.361 1.00 0.00 C +ATOM 2187 CE LYS H 109 25.541 5.808 1.088 1.00 0.00 C +ATOM 2188 NZ LYS H 109 24.641 4.951 0.238 1.00 0.00 N +ATOM 2189 H LYS H 109 21.964 7.176 5.335 1.00 0.00 H +ATOM 2190 HA LYS H 109 24.116 8.575 4.692 1.00 0.00 H +ATOM 2191 HB2 LYS H 109 22.725 6.806 3.477 1.00 0.00 H +ATOM 2192 HB3 LYS H 109 22.255 8.076 2.704 1.00 0.00 H +ATOM 2193 HG2 LYS H 109 23.924 7.790 1.398 1.00 0.00 H +ATOM 2194 HG3 LYS H 109 24.844 8.266 2.564 1.00 0.00 H +ATOM 2195 HD2 LYS H 109 25.477 6.207 3.090 1.00 0.00 H +ATOM 2196 HD3 LYS H 109 24.155 5.565 2.568 1.00 0.00 H +ATOM 2197 HE2 LYS H 109 25.810 6.596 0.590 1.00 0.00 H +ATOM 2198 HE3 LYS H 109 26.350 5.319 1.305 1.00 0.00 H +ATOM 2199 HZ1 LYS H 109 25.098 4.250 -0.065 1.00 0.00 H +ATOM 2200 HZ2 LYS H 109 23.953 4.668 0.726 1.00 0.00 H +ATOM 2201 HZ3 LYS H 109 24.340 5.428 -0.450 1.00 0.00 H +ATOM 2202 N LYS H 110 21.425 10.224 4.404 1.00 0.00 N +ATOM 2203 CA LYS H 110 20.815 11.588 4.271 1.00 0.00 C +ATOM 2204 C LYS H 110 19.698 11.733 5.317 1.00 0.00 C +ATOM 2205 O LYS H 110 18.951 10.775 5.590 1.00 0.00 O +ATOM 2206 H LYS H 110 20.851 9.611 4.588 1.00 0.00 H +ATOM 2207 N PRO H 111 19.601 12.921 5.902 1.00 0.00 N +ATOM 2208 CA PRO H 111 18.584 13.223 6.916 1.00 0.00 C +ATOM 2209 C PRO H 111 17.207 12.959 6.315 1.00 0.00 C +ATOM 2210 O PRO H 111 17.021 13.120 5.085 1.00 0.00 O +ATOM 2211 CB PRO H 111 18.754 14.668 7.273 1.00 0.00 C +ATOM 2212 CG PRO H 111 19.905 15.193 6.484 1.00 0.00 C +ATOM 2213 CD PRO H 111 20.454 14.084 5.599 1.00 0.00 C +ATOM 2214 HA PRO H 111 18.674 12.674 7.710 1.00 0.00 H +ATOM 2215 HB2 PRO H 111 17.947 15.166 7.071 1.00 0.00 H +ATOM 2216 HB3 PRO H 111 18.919 14.767 8.224 1.00 0.00 H +ATOM 2217 HG2 PRO H 111 19.622 15.945 5.940 1.00 0.00 H +ATOM 2218 HG3 PRO H 111 20.598 15.519 7.080 1.00 0.00 H +ATOM 2219 HD2 PRO H 111 20.406 14.324 4.660 1.00 0.00 H +ATOM 2220 HD3 PRO H 111 21.386 13.901 5.798 1.00 0.00 H +ATOM 2221 N VAL H 112 16.303 12.491 7.143 1.00 0.00 N +ATOM 2222 CA VAL H 112 14.931 12.155 6.724 1.00 0.00 C +ATOM 2223 C VAL H 112 14.043 13.352 7.081 1.00 0.00 C +ATOM 2224 O VAL H 112 14.402 14.207 7.954 1.00 0.00 O +ATOM 2225 CB VAL H 112 14.453 10.841 7.350 1.00 0.00 C +ATOM 2226 CG1 VAL H 112 14.522 10.838 8.892 1.00 0.00 C +ATOM 2227 CG2 VAL H 112 13.023 10.502 6.955 1.00 0.00 C +ATOM 2228 H VAL H 112 16.455 12.352 7.978 1.00 0.00 H +ATOM 2229 HA VAL H 112 14.890 11.999 5.768 1.00 0.00 H +ATOM 2230 HB VAL H 112 15.066 10.175 7.002 1.00 0.00 H +ATOM 2231 HG11 VAL H 112 14.208 9.984 9.228 1.00 0.00 H +ATOM 2232 HG12 VAL H 112 15.439 10.980 9.175 1.00 0.00 H +ATOM 2233 HG13 VAL H 112 13.962 11.549 9.243 1.00 0.00 H +ATOM 2234 HG21 VAL H 112 12.762 9.666 7.372 1.00 0.00 H +ATOM 2235 HG22 VAL H 112 12.429 11.210 7.251 1.00 0.00 H +ATOM 2236 HG23 VAL H 112 12.966 10.414 5.991 1.00 0.00 H +ATOM 2237 N ALA H 113 12.948 13.463 6.331 1.00 0.00 N +ATOM 2238 CA ALA H 113 12.021 14.589 6.574 1.00 0.00 C +ATOM 2239 C ALA H 113 10.840 14.055 7.368 1.00 0.00 C +ATOM 2240 O ALA H 113 10.281 13.016 6.963 1.00 0.00 O +ATOM 2241 CB ALA H 113 11.535 15.144 5.230 1.00 0.00 C +ATOM 2242 H ALA H 113 12.722 12.925 5.699 1.00 0.00 H +ATOM 2243 HA ALA H 113 12.463 15.299 7.065 1.00 0.00 H +ATOM 2244 HB1 ALA H 113 10.926 15.883 5.386 1.00 0.00 H +ATOM 2245 HB2 ALA H 113 12.295 15.455 4.714 1.00 0.00 H +ATOM 2246 HB3 ALA H 113 11.075 14.445 4.738 1.00 0.00 H +ATOM 2247 N PHE H 114 10.499 14.818 8.345 1.00 0.00 N +ATOM 2248 CA PHE H 114 9.392 14.564 9.293 1.00 0.00 C +ATOM 2249 C PHE H 114 8.098 14.748 8.531 1.00 0.00 C +ATOM 2250 O PHE H 114 8.170 15.348 7.410 1.00 0.00 O +ATOM 2251 CB PHE H 114 9.544 15.317 10.592 1.00 0.00 C +ATOM 2252 CG PHE H 114 10.860 15.054 11.264 1.00 0.00 C +ATOM 2253 CD1 PHE H 114 11.567 13.878 10.925 1.00 0.00 C +ATOM 2254 CD2 PHE H 114 11.390 15.929 12.189 1.00 0.00 C +ATOM 2255 CE1 PHE H 114 12.825 13.673 11.480 1.00 0.00 C +ATOM 2256 CE2 PHE H 114 12.608 15.692 12.827 1.00 0.00 C +ATOM 2257 CZ PHE H 114 13.322 14.540 12.446 1.00 0.00 C +ATOM 2258 H PHE H 114 10.913 15.553 8.512 1.00 0.00 H +ATOM 2259 HA PHE H 114 9.399 13.651 9.620 1.00 0.00 H +ATOM 2260 HB2 PHE H 114 9.456 16.268 10.422 1.00 0.00 H +ATOM 2261 HB3 PHE H 114 8.823 15.068 11.192 1.00 0.00 H +ATOM 2262 HD1 PHE H 114 11.198 13.254 10.342 1.00 0.00 H +ATOM 2263 HD2 PHE H 114 10.919 16.704 12.395 1.00 0.00 H +ATOM 2264 HE1 PHE H 114 13.339 12.949 11.202 1.00 0.00 H +ATOM 2265 HE2 PHE H 114 12.935 16.271 13.477 1.00 0.00 H +ATOM 2266 HZ PHE H 114 14.140 14.356 12.848 1.00 0.00 H +ATOM 2267 N SER H 115 7.054 14.141 9.067 1.00 0.00 N +ATOM 2268 CA SER H 115 5.721 14.137 8.390 1.00 0.00 C +ATOM 2269 C SER H 115 4.749 13.718 9.460 1.00 0.00 C +ATOM 2270 O SER H 115 5.189 13.571 10.637 1.00 0.00 O +ATOM 2271 CB SER H 115 5.727 13.168 7.235 1.00 0.00 C +ATOM 2272 OG SER H 115 5.289 11.862 7.659 1.00 0.00 O +ATOM 2273 H SER H 115 7.074 13.722 9.818 1.00 0.00 H +ATOM 2274 HA SER H 115 5.486 15.001 8.016 1.00 0.00 H +ATOM 2275 HB2 SER H 115 5.147 13.495 6.530 1.00 0.00 H +ATOM 2276 HB3 SER H 115 6.620 13.109 6.862 1.00 0.00 H +ATOM 2277 HG SER H 115 4.606 11.640 7.224 1.00 0.00 H +ATOM 2278 N ASP H 116 3.508 13.540 9.132 1.00 0.00 N +ATOM 2279 CA ASP H 116 2.521 13.079 10.120 1.00 0.00 C +ATOM 2280 C ASP H 116 2.875 11.663 10.651 1.00 0.00 C +ATOM 2281 O ASP H 116 2.343 11.332 11.763 1.00 0.00 O +ATOM 2282 CB ASP H 116 1.140 13.082 9.524 1.00 0.00 C +ATOM 2283 CG ASP H 116 0.381 14.394 9.383 1.00 0.00 C +ATOM 2284 OD1 ASP H 116 0.589 15.404 10.085 1.00 0.00 O +ATOM 2285 OD2 ASP H 116 -0.651 14.333 8.629 1.00 0.00 O +ATOM 2286 H ASP H 116 3.191 13.675 8.344 1.00 0.00 H +ATOM 2287 HA ASP H 116 2.541 13.694 10.870 1.00 0.00 H +ATOM 2288 HB2 ASP H 116 1.205 12.689 8.640 1.00 0.00 H +ATOM 2289 HB3 ASP H 116 0.592 12.487 10.059 1.00 0.00 H +ATOM 2290 N TYR H 117 3.517 10.870 9.814 1.00 0.00 N +ATOM 2291 CA TYR H 117 3.810 9.472 10.175 1.00 0.00 C +ATOM 2292 C TYR H 117 5.226 9.155 10.666 1.00 0.00 C +ATOM 2293 O TYR H 117 5.505 7.927 10.910 1.00 0.00 O +ATOM 2294 CB TYR H 117 3.569 8.592 8.883 1.00 0.00 C +ATOM 2295 CG TYR H 117 2.269 9.040 8.217 1.00 0.00 C +ATOM 2296 CD1 TYR H 117 1.071 8.627 8.746 1.00 0.00 C +ATOM 2297 CD2 TYR H 117 2.304 9.837 7.042 1.00 0.00 C +ATOM 2298 CE1 TYR H 117 -0.137 9.004 8.132 1.00 0.00 C +ATOM 2299 CE2 TYR H 117 1.092 10.224 6.421 1.00 0.00 C +ATOM 2300 CZ TYR H 117 -0.102 9.764 6.967 1.00 0.00 C +ATOM 2301 OH TYR H 117 -1.313 10.065 6.468 1.00 0.00 O +ATOM 2302 H TYR H 117 3.795 11.108 9.036 1.00 0.00 H +ATOM 2303 HA TYR H 117 3.228 9.284 10.928 1.00 0.00 H +ATOM 2304 HB2 TYR H 117 4.312 8.689 8.267 1.00 0.00 H +ATOM 2305 HB3 TYR H 117 3.518 7.653 9.121 1.00 0.00 H +ATOM 2306 HD1 TYR H 117 1.058 8.098 9.511 1.00 0.00 H +ATOM 2307 HD2 TYR H 117 3.119 10.103 6.682 1.00 0.00 H +ATOM 2308 HE1 TYR H 117 -0.951 8.748 8.501 1.00 0.00 H +ATOM 2309 HE2 TYR H 117 1.094 10.771 5.669 1.00 0.00 H +ATOM 2310 HH TYR H 117 -1.909 9.792 6.994 1.00 0.00 H +ATOM 2311 N ILE H 118 6.090 10.130 10.540 1.00 0.00 N +ATOM 2312 CA ILE H 118 7.513 10.107 10.816 1.00 0.00 C +ATOM 2313 C ILE H 118 7.945 11.229 11.773 1.00 0.00 C +ATOM 2314 O ILE H 118 7.897 12.375 11.296 1.00 0.00 O +ATOM 2315 CB ILE H 118 8.333 10.247 9.472 1.00 0.00 C +ATOM 2316 CG1 ILE H 118 7.885 9.190 8.452 1.00 0.00 C +ATOM 2317 CG2 ILE H 118 9.848 10.329 9.822 1.00 0.00 C +ATOM 2318 CD1 ILE H 118 8.478 9.193 7.025 1.00 0.00 C +ATOM 2319 H ILE H 118 5.838 10.904 10.263 1.00 0.00 H +ATOM 2320 HA ILE H 118 7.698 9.256 11.242 1.00 0.00 H +ATOM 2321 HB ILE H 118 8.147 11.075 9.002 1.00 0.00 H +ATOM 2322 HG12 ILE H 118 8.069 8.320 8.839 1.00 0.00 H +ATOM 2323 HG13 ILE H 118 6.922 9.264 8.364 1.00 0.00 H +ATOM 2324 HG21 ILE H 118 10.365 10.415 9.006 1.00 0.00 H +ATOM 2325 HG22 ILE H 118 10.008 11.100 10.389 1.00 0.00 H +ATOM 2326 HG23 ILE H 118 10.116 9.523 10.290 1.00 0.00 H +ATOM 2327 HD11 ILE H 118 8.092 8.466 6.512 1.00 0.00 H +ATOM 2328 HD12 ILE H 118 8.275 10.037 6.592 1.00 0.00 H +ATOM 2329 HD13 ILE H 118 9.440 9.078 7.074 1.00 0.00 H +ATOM 2330 N HIS H 119 8.413 10.910 12.964 1.00 0.00 N +ATOM 2331 CA HIS H 119 8.794 11.892 13.982 1.00 0.00 C +ATOM 2332 C HIS H 119 9.650 11.183 15.052 1.00 0.00 C +ATOM 2333 O HIS H 119 9.213 10.080 15.504 1.00 0.00 O +ATOM 2334 CB HIS H 119 7.443 12.387 14.611 1.00 0.00 C +ATOM 2335 CG HIS H 119 7.580 13.675 15.397 1.00 0.00 C +ATOM 2336 ND1 HIS H 119 7.575 14.946 14.847 1.00 0.00 N +ATOM 2337 CD2 HIS H 119 7.704 13.804 16.769 1.00 0.00 C +ATOM 2338 CE1 HIS H 119 7.783 15.797 15.862 1.00 0.00 C +ATOM 2339 NE2 HIS H 119 7.957 15.118 17.011 1.00 0.00 N +ATOM 2340 H HIS H 119 8.524 10.096 13.218 1.00 0.00 H +ATOM 2341 HA HIS H 119 9.307 12.631 13.620 1.00 0.00 H +ATOM 2342 HB2 HIS H 119 6.793 12.516 13.903 1.00 0.00 H +ATOM 2343 HB3 HIS H 119 7.094 11.696 15.195 1.00 0.00 H +ATOM 2344 HD1 HIS H 119 7.461 15.149 14.019 1.00 0.00 H +ATOM 2345 HD2 HIS H 119 7.629 13.126 17.401 1.00 0.00 H +ATOM 2346 HE1 HIS H 119 7.804 16.723 15.783 1.00 0.00 H +ATOM 2347 HE2 HIS H 119 8.188 15.456 17.767 1.00 0.00 H +ATOM 2348 N PRO H 120 10.669 11.819 15.625 1.00 0.00 N +ATOM 2349 CA PRO H 120 11.550 11.194 16.590 1.00 0.00 C +ATOM 2350 C PRO H 120 10.952 11.078 18.000 1.00 0.00 C +ATOM 2351 O PRO H 120 10.020 11.825 18.360 1.00 0.00 O +ATOM 2352 CB PRO H 120 12.778 12.125 16.723 1.00 0.00 C +ATOM 2353 CG PRO H 120 12.419 13.390 16.035 1.00 0.00 C +ATOM 2354 CD PRO H 120 11.173 13.130 15.202 1.00 0.00 C +ATOM 2355 HA PRO H 120 11.741 10.297 16.274 1.00 0.00 H +ATOM 2356 HB2 PRO H 120 12.990 12.287 17.656 1.00 0.00 H +ATOM 2357 HB3 PRO H 120 13.563 11.722 16.319 1.00 0.00 H +ATOM 2358 HG2 PRO H 120 12.254 14.094 16.682 1.00 0.00 H +ATOM 2359 HG3 PRO H 120 13.149 13.689 15.470 1.00 0.00 H +ATOM 2360 HD2 PRO H 120 10.508 13.821 15.347 1.00 0.00 H +ATOM 2361 HD3 PRO H 120 11.382 13.132 14.255 1.00 0.00 H +ATOM 2362 N VAL H 121 11.542 10.140 18.751 1.00 0.00 N +ATOM 2363 CA VAL H 121 11.161 9.946 20.168 1.00 0.00 C +ATOM 2364 C VAL H 121 12.179 10.696 21.016 1.00 0.00 C +ATOM 2365 O VAL H 121 13.309 10.839 20.543 1.00 0.00 O +ATOM 2366 CB VAL H 121 11.120 8.383 20.476 1.00 0.00 C +ATOM 2367 CG1 VAL H 121 12.481 7.716 20.457 1.00 0.00 C +ATOM 2368 CG2 VAL H 121 10.320 8.083 21.740 1.00 0.00 C +ATOM 2369 H VAL H 121 12.157 9.610 18.468 1.00 0.00 H +ATOM 2370 HA VAL H 121 10.279 10.296 20.371 1.00 0.00 H +ATOM 2371 HB VAL H 121 10.645 7.974 19.736 1.00 0.00 H +ATOM 2372 HG11 VAL H 121 12.381 6.771 20.651 1.00 0.00 H +ATOM 2373 HG12 VAL H 121 12.883 7.825 19.581 1.00 0.00 H +ATOM 2374 HG13 VAL H 121 13.051 8.125 21.127 1.00 0.00 H +ATOM 2375 HG21 VAL H 121 10.314 7.126 21.900 1.00 0.00 H +ATOM 2376 HG22 VAL H 121 10.728 8.534 22.496 1.00 0.00 H +ATOM 2377 HG23 VAL H 121 9.409 8.398 21.629 1.00 0.00 H +ATOM 2378 N CYS H 122 11.870 11.059 22.253 1.00 0.00 N +ATOM 2379 CA CYS H 122 12.919 11.676 23.096 1.00 0.00 C +ATOM 2380 C CYS H 122 13.761 10.628 23.838 1.00 0.00 C +ATOM 2381 O CYS H 122 13.243 9.527 24.223 1.00 0.00 O +ATOM 2382 CB CYS H 122 12.206 12.524 24.177 1.00 0.00 C +ATOM 2383 SG CYS H 122 11.126 13.865 23.624 1.00 0.00 S +ATOM 2384 H CYS H 122 11.098 10.968 22.622 1.00 0.00 H +ATOM 2385 HA CYS H 122 13.503 12.194 22.520 1.00 0.00 H +ATOM 2386 HB2 CYS H 122 11.678 11.923 24.726 1.00 0.00 H +ATOM 2387 HB3 CYS H 122 12.887 12.908 24.751 1.00 0.00 H +ATOM 2388 N LEU H 123 14.935 11.022 24.292 1.00 0.00 N +ATOM 2389 CA LEU H 123 15.851 10.125 25.089 1.00 0.00 C +ATOM 2390 C LEU H 123 15.772 10.688 26.499 1.00 0.00 C +ATOM 2391 O LEU H 123 15.720 11.923 26.590 1.00 0.00 O +ATOM 2392 CB LEU H 123 17.217 10.029 24.520 1.00 0.00 C +ATOM 2393 CG LEU H 123 17.607 9.542 23.158 1.00 0.00 C +ATOM 2394 CD1 LEU H 123 19.119 9.650 22.943 1.00 0.00 C +ATOM 2395 CD2 LEU H 123 17.165 8.080 22.950 1.00 0.00 C +ATOM 2396 H LEU H 123 15.250 11.812 24.162 1.00 0.00 H +ATOM 2397 HA LEU H 123 15.579 9.194 25.073 1.00 0.00 H +ATOM 2398 HB2 LEU H 123 17.584 10.925 24.585 1.00 0.00 H +ATOM 2399 HB3 LEU H 123 17.713 9.473 25.141 1.00 0.00 H +ATOM 2400 HG LEU H 123 17.157 10.107 22.510 1.00 0.00 H +ATOM 2401 HD11 LEU H 123 19.344 9.329 22.056 1.00 0.00 H +ATOM 2402 HD12 LEU H 123 19.393 10.576 23.030 1.00 0.00 H +ATOM 2403 HD13 LEU H 123 19.580 9.113 23.607 1.00 0.00 H +ATOM 2404 HD21 LEU H 123 17.427 7.786 22.064 1.00 0.00 H +ATOM 2405 HD22 LEU H 123 17.588 7.516 23.616 1.00 0.00 H +ATOM 2406 HD23 LEU H 123 16.201 8.017 23.039 1.00 0.00 H +ATOM 2407 N PRO H 124 15.725 9.827 27.502 1.00 0.00 N +ATOM 2408 CA PRO H 124 15.561 10.238 28.873 1.00 0.00 C +ATOM 2409 C PRO H 124 16.772 11.008 29.400 1.00 0.00 C +ATOM 2410 O PRO H 124 17.930 10.772 28.992 1.00 0.00 O +ATOM 2411 CB PRO H 124 15.435 8.904 29.658 1.00 0.00 C +ATOM 2412 CG PRO H 124 15.765 7.825 28.753 1.00 0.00 C +ATOM 2413 CD PRO H 124 15.930 8.371 27.363 1.00 0.00 C +ATOM 2414 HA PRO H 124 14.799 10.830 28.967 1.00 0.00 H +ATOM 2415 HB2 PRO H 124 16.033 8.902 30.422 1.00 0.00 H +ATOM 2416 HB3 PRO H 124 14.534 8.796 30.002 1.00 0.00 H +ATOM 2417 HG2 PRO H 124 16.583 7.389 29.039 1.00 0.00 H +ATOM 2418 HG3 PRO H 124 15.065 7.153 28.766 1.00 0.00 H +ATOM 2419 HD2 PRO H 124 16.811 8.172 27.009 1.00 0.00 H +ATOM 2420 HD3 PRO H 124 15.284 7.981 26.753 1.00 0.00 H +ATOM 2421 N ASP H 125 16.498 11.857 30.368 1.00 0.00 N +ATOM 2422 CA ASP H 125 17.454 12.622 31.174 1.00 0.00 C +ATOM 2423 C ASP H 125 17.427 11.857 32.526 1.00 0.00 C +ATOM 2424 O ASP H 125 16.457 11.113 32.769 1.00 0.00 O +ATOM 2425 CB ASP H 125 16.984 14.070 31.383 1.00 0.00 C +ATOM 2426 CG ASP H 125 15.559 14.178 31.829 1.00 0.00 C +ATOM 2427 OD1 ASP H 125 14.597 13.716 31.165 1.00 0.00 O +ATOM 2428 OD2 ASP H 125 15.261 14.684 32.942 1.00 0.00 O +ATOM 2429 H ASP H 125 15.685 12.021 30.597 1.00 0.00 H +ATOM 2430 HA ASP H 125 18.331 12.687 30.764 1.00 0.00 H +ATOM 2431 HB2 ASP H 125 17.555 14.496 32.042 1.00 0.00 H +ATOM 2432 HB3 ASP H 125 17.094 14.561 30.554 1.00 0.00 H +ATOM 2433 N ARG H 126 18.438 12.118 33.343 1.00 0.00 N +ATOM 2434 CA ARG H 126 18.564 11.482 34.662 1.00 0.00 C +ATOM 2435 C ARG H 126 17.317 11.562 35.524 1.00 0.00 C +ATOM 2436 O ARG H 126 17.110 10.618 36.313 1.00 0.00 O +ATOM 2437 CB ARG H 126 19.728 12.040 35.528 1.00 0.00 C +ATOM 2438 CG ARG H 126 19.976 11.259 36.809 1.00 0.00 C +ATOM 2439 CD ARG H 126 21.221 11.712 37.550 1.00 0.00 C +ATOM 2440 NE ARG H 126 20.956 11.677 39.005 1.00 0.00 N +ATOM 2441 CZ ARG H 126 21.750 11.871 40.061 1.00 0.00 C +ATOM 2442 NH1 ARG H 126 23.054 12.207 39.984 1.00 0.00 N +ATOM 2443 NH2 ARG H 126 21.327 11.612 41.332 1.00 0.00 N +ATOM 2444 H ARG H 126 19.073 12.667 33.155 1.00 0.00 H +ATOM 2445 HA ARG H 126 18.737 10.560 34.414 1.00 0.00 H +ATOM 2446 HB2 ARG H 126 20.541 12.041 34.999 1.00 0.00 H +ATOM 2447 HB3 ARG H 126 19.536 12.963 35.755 1.00 0.00 H +ATOM 2448 HG2 ARG H 126 19.207 11.352 37.393 1.00 0.00 H +ATOM 2449 HG3 ARG H 126 20.058 10.316 36.596 1.00 0.00 H +ATOM 2450 HD2 ARG H 126 21.969 11.135 37.332 1.00 0.00 H +ATOM 2451 HD3 ARG H 126 21.466 12.610 37.276 1.00 0.00 H +ATOM 2452 HE ARG H 126 20.140 11.499 39.208 1.00 0.00 H +ATOM 2453 HH11 ARG H 126 23.427 12.310 39.216 1.00 0.00 H +ATOM 2454 HH12 ARG H 126 23.513 12.318 40.703 1.00 0.00 H +ATOM 2455 HH21 ARG H 126 20.531 11.316 41.468 1.00 0.00 H +ATOM 2456 HH22 ARG H 126 21.856 11.745 41.997 1.00 0.00 H +ATOM 2457 N GLU H 127 16.538 12.614 35.436 1.00 0.00 N +ATOM 2458 CA GLU H 127 15.401 12.766 36.370 1.00 0.00 C +ATOM 2459 C GLU H 127 14.127 12.179 35.831 1.00 0.00 C +ATOM 2460 O GLU H 127 13.220 11.678 36.562 1.00 0.00 O +ATOM 2461 CB GLU H 127 15.290 14.218 36.763 1.00 0.00 C +ATOM 2462 CG GLU H 127 16.201 15.281 36.110 1.00 0.00 C +ATOM 2463 CD GLU H 127 17.691 15.135 36.141 1.00 0.00 C +ATOM 2464 OE1 GLU H 127 18.393 14.744 37.094 1.00 0.00 O +ATOM 2465 OE2 GLU H 127 18.246 15.475 35.055 1.00 0.00 O +ATOM 2466 H GLU H 127 16.631 13.249 34.863 1.00 0.00 H +ATOM 2467 HA GLU H 127 15.569 12.249 37.173 1.00 0.00 H +ATOM 2468 HB2 GLU H 127 14.373 14.489 36.601 1.00 0.00 H +ATOM 2469 HB3 GLU H 127 15.435 14.267 37.721 1.00 0.00 H +ATOM 2470 HG2 GLU H 127 15.940 15.347 35.178 1.00 0.00 H +ATOM 2471 HG3 GLU H 127 15.989 16.132 36.525 1.00 0.00 H +ATOM 2472 N THR H 128 14.054 12.149 34.502 1.00 0.00 N +ATOM 2473 CA THR H 128 12.867 11.521 33.838 1.00 0.00 C +ATOM 2474 C THR H 128 12.985 9.982 34.119 1.00 0.00 C +ATOM 2475 O THR H 128 12.043 9.378 34.592 1.00 0.00 O +ATOM 2476 CB THR H 128 12.874 11.925 32.323 1.00 0.00 C +ATOM 2477 OG1 THR H 128 12.499 13.368 32.296 1.00 0.00 O +ATOM 2478 CG2 THR H 128 11.976 11.087 31.399 1.00 0.00 C +ATOM 2479 H THR H 128 14.648 12.469 33.968 1.00 0.00 H +ATOM 2480 HA THR H 128 12.009 11.820 34.176 1.00 0.00 H +ATOM 2481 HB THR H 128 13.756 11.752 31.959 1.00 0.00 H +ATOM 2482 HG1 THR H 128 13.150 13.822 32.019 1.00 0.00 H +ATOM 2483 HG21 THR H 128 12.051 11.415 30.489 1.00 0.00 H +ATOM 2484 HG22 THR H 128 12.255 10.159 31.431 1.00 0.00 H +ATOM 2485 HG23 THR H 128 11.054 11.158 31.692 1.00 0.00 H +ATOM 2486 N ALA H 129 14.216 9.487 33.998 1.00 0.00 N +ATOM 2487 CA ALA H 129 14.501 8.057 34.280 1.00 0.00 C +ATOM 2488 C ALA H 129 14.176 7.720 35.714 1.00 0.00 C +ATOM 2489 O ALA H 129 13.416 6.785 36.032 1.00 0.00 O +ATOM 2490 CB ALA H 129 15.960 7.720 33.922 1.00 0.00 C +ATOM 2491 H ALA H 129 14.901 9.948 33.757 1.00 0.00 H +ATOM 2492 HA ALA H 129 13.930 7.507 33.722 1.00 0.00 H +ATOM 2493 HB1 ALA H 129 16.132 6.784 34.111 1.00 0.00 H +ATOM 2494 HB2 ALA H 129 16.110 7.892 32.979 1.00 0.00 H +ATOM 2495 HB3 ALA H 129 16.559 8.271 34.450 1.00 0.00 H +ATOM 2496 N ALA H 129A 14.660 8.587 36.636 1.00 0.00 N +ATOM 2497 CA ALA H 129A 14.375 8.376 38.062 1.00 0.00 C +ATOM 2498 C ALA H 129A 12.914 8.372 38.340 1.00 0.00 C +ATOM 2499 O ALA H 129A 12.540 7.432 39.111 1.00 0.00 O +ATOM 2500 CB ALA H 129A 15.144 9.344 38.943 1.00 0.00 C +ATOM 2501 H ALA H 129A 15.139 9.278 36.456 1.00 0.00 H +ATOM 2502 HA ALA H 129A 14.696 7.490 38.293 1.00 0.00 H +ATOM 2503 HB1 ALA H 129A 14.930 9.174 39.874 1.00 0.00 H +ATOM 2504 HB2 ALA H 129A 16.096 9.223 38.803 1.00 0.00 H +ATOM 2505 HB3 ALA H 129A 14.897 10.254 38.716 1.00 0.00 H +ATOM 2506 N SER H 129B 12.056 9.222 37.800 1.00 0.00 N +ATOM 2507 CA SER H 129B 10.635 9.109 38.196 1.00 0.00 C +ATOM 2508 C SER H 129B 9.862 8.017 37.494 1.00 0.00 C +ATOM 2509 O SER H 129B 8.835 7.650 38.102 1.00 0.00 O +ATOM 2510 CB SER H 129B 9.885 10.422 37.919 1.00 0.00 C +ATOM 2511 OG SER H 129B 10.923 11.369 37.596 1.00 0.00 O +ATOM 2512 H SER H 129B 12.246 9.841 37.234 1.00 0.00 H +ATOM 2513 HA SER H 129B 10.675 8.894 39.141 1.00 0.00 H +ATOM 2514 HB2 SER H 129B 9.257 10.322 37.186 1.00 0.00 H +ATOM 2515 HB3 SER H 129B 9.375 10.707 38.693 1.00 0.00 H +ATOM 2516 HG SER H 129B 10.578 12.117 37.430 1.00 0.00 H +ATOM 2517 N LEU H 129C 10.240 7.604 36.302 1.00 0.00 N +ATOM 2518 CA LEU H 129C 9.403 6.661 35.568 1.00 0.00 C +ATOM 2519 C LEU H 129C 9.788 5.213 35.689 1.00 0.00 C +ATOM 2520 O LEU H 129C 8.848 4.363 35.558 1.00 0.00 O +ATOM 2521 CB LEU H 129C 9.406 7.143 34.093 1.00 0.00 C +ATOM 2522 CG LEU H 129C 8.642 8.471 33.882 1.00 0.00 C +ATOM 2523 CD1 LEU H 129C 8.528 8.762 32.376 1.00 0.00 C +ATOM 2524 CD2 LEU H 129C 7.266 8.338 34.501 1.00 0.00 C +ATOM 2525 H LEU H 129C 10.961 7.847 35.901 1.00 0.00 H +ATOM 2526 HA LEU H 129C 8.516 6.668 35.960 1.00 0.00 H +ATOM 2527 HB2 LEU H 129C 10.323 7.254 33.798 1.00 0.00 H +ATOM 2528 HB3 LEU H 129C 9.009 6.457 33.534 1.00 0.00 H +ATOM 2529 HG LEU H 129C 9.116 9.205 34.303 1.00 0.00 H +ATOM 2530 HD11 LEU H 129C 8.049 9.595 32.242 1.00 0.00 H +ATOM 2531 HD12 LEU H 129C 9.416 8.835 31.992 1.00 0.00 H +ATOM 2532 HD13 LEU H 129C 8.047 8.040 31.942 1.00 0.00 H +ATOM 2533 HD21 LEU H 129C 6.774 9.165 34.377 1.00 0.00 H +ATOM 2534 HD22 LEU H 129C 6.788 7.610 34.074 1.00 0.00 H +ATOM 2535 HD23 LEU H 129C 7.354 8.154 35.449 1.00 0.00 H +ATOM 2536 N LEU H 130 11.078 4.955 35.707 1.00 0.00 N +ATOM 2537 CA LEU H 130 11.551 3.544 35.771 1.00 0.00 C +ATOM 2538 C LEU H 130 11.293 2.973 37.167 1.00 0.00 C +ATOM 2539 O LEU H 130 12.291 2.836 37.896 1.00 0.00 O +ATOM 2540 CB LEU H 130 13.011 3.560 35.348 1.00 0.00 C +ATOM 2541 CG LEU H 130 13.455 3.008 34.013 1.00 0.00 C +ATOM 2542 CD1 LEU H 130 14.323 1.758 34.091 1.00 0.00 C +ATOM 2543 CD2 LEU H 130 12.203 2.578 33.230 1.00 0.00 C +ATOM 2544 H LEU H 130 11.699 5.550 35.684 1.00 0.00 H +ATOM 2545 HA LEU H 130 11.070 2.952 35.172 1.00 0.00 H +ATOM 2546 HB2 LEU H 130 13.304 4.484 35.382 1.00 0.00 H +ATOM 2547 HB3 LEU H 130 13.507 3.080 36.030 1.00 0.00 H +ATOM 2548 HG LEU H 130 13.974 3.717 33.602 1.00 0.00 H +ATOM 2549 HD11 LEU H 130 14.561 1.473 33.195 1.00 0.00 H +ATOM 2550 HD12 LEU H 130 15.130 1.955 34.593 1.00 0.00 H +ATOM 2551 HD13 LEU H 130 13.831 1.050 34.535 1.00 0.00 H +ATOM 2552 HD21 LEU H 130 12.467 2.220 32.368 1.00 0.00 H +ATOM 2553 HD22 LEU H 130 11.726 1.897 33.730 1.00 0.00 H +ATOM 2554 HD23 LEU H 130 11.625 3.345 33.097 1.00 0.00 H +ATOM 2555 N GLN H 131 10.047 2.668 37.513 1.00 0.00 N +ATOM 2556 CA GLN H 131 9.579 2.097 38.747 1.00 0.00 C +ATOM 2557 C GLN H 131 8.656 0.874 38.606 1.00 0.00 C +ATOM 2558 O GLN H 131 7.620 0.827 37.877 1.00 0.00 O +ATOM 2559 CB GLN H 131 8.822 3.171 39.580 1.00 0.00 C +ATOM 2560 CG GLN H 131 9.774 4.187 40.171 1.00 0.00 C +ATOM 2561 CD GLN H 131 9.031 5.173 41.036 1.00 0.00 C +ATOM 2562 OE1 GLN H 131 8.121 4.812 41.823 1.00 0.00 O +ATOM 2563 NE2 GLN H 131 9.335 6.461 40.870 1.00 0.00 N +ATOM 2564 H GLN H 131 9.396 2.808 36.969 1.00 0.00 H +ATOM 2565 HA GLN H 131 10.386 1.787 39.186 1.00 0.00 H +ATOM 2566 HB2 GLN H 131 8.175 3.622 39.016 1.00 0.00 H +ATOM 2567 HB3 GLN H 131 8.325 2.739 40.292 1.00 0.00 H +ATOM 2568 HG2 GLN H 131 10.452 3.734 40.697 1.00 0.00 H +ATOM 2569 HG3 GLN H 131 10.235 4.657 39.459 1.00 0.00 H +ATOM 2570 HE21 GLN H 131 9.961 6.688 40.326 1.00 0.00 H +ATOM 2571 HE22 GLN H 131 8.905 7.064 41.307 1.00 0.00 H +ATOM 2572 N ALA H 132 8.898 -0.127 39.477 1.00 0.00 N +ATOM 2573 CA ALA H 132 8.123 -1.390 39.434 1.00 0.00 C +ATOM 2574 C ALA H 132 6.649 -1.054 39.483 1.00 0.00 C +ATOM 2575 O ALA H 132 6.272 -0.307 40.427 1.00 0.00 O +ATOM 2576 CB ALA H 132 8.487 -2.289 40.609 1.00 0.00 C +ATOM 2577 H ALA H 132 9.498 -0.096 40.092 1.00 0.00 H +ATOM 2578 HA ALA H 132 8.332 -1.866 38.615 1.00 0.00 H +ATOM 2579 HB1 ALA H 132 7.970 -3.108 40.562 1.00 0.00 H +ATOM 2580 HB2 ALA H 132 9.433 -2.502 40.573 1.00 0.00 H +ATOM 2581 HB3 ALA H 132 8.290 -1.830 41.441 1.00 0.00 H +ATOM 2582 N GLY H 133 5.806 -1.662 38.651 1.00 0.00 N +ATOM 2583 CA GLY H 133 4.408 -1.313 38.633 1.00 0.00 C +ATOM 2584 C GLY H 133 4.018 -0.306 37.533 1.00 0.00 C +ATOM 2585 O GLY H 133 2.872 -0.318 37.055 1.00 0.00 O +ATOM 2586 H GLY H 133 6.032 -2.277 38.094 1.00 0.00 H +ATOM 2587 HA2 GLY H 133 3.885 -2.122 38.516 1.00 0.00 H +ATOM 2588 HA3 GLY H 133 4.167 -0.942 39.496 1.00 0.00 H +ATOM 2589 N TYR H 134 4.900 0.584 37.122 1.00 0.00 N +ATOM 2590 CA TYR H 134 4.520 1.579 36.075 1.00 0.00 C +ATOM 2591 C TYR H 134 4.497 0.831 34.743 1.00 0.00 C +ATOM 2592 O TYR H 134 5.425 -0.010 34.512 1.00 0.00 O +ATOM 2593 CB TYR H 134 5.595 2.702 36.090 1.00 0.00 C +ATOM 2594 CG TYR H 134 5.494 3.647 37.273 1.00 0.00 C +ATOM 2595 CD1 TYR H 134 4.793 3.389 38.430 1.00 0.00 C +ATOM 2596 CD2 TYR H 134 6.199 4.839 37.214 1.00 0.00 C +ATOM 2597 CE1 TYR H 134 4.727 4.261 39.522 1.00 0.00 C +ATOM 2598 CE2 TYR H 134 6.150 5.775 38.229 1.00 0.00 C +ATOM 2599 CZ TYR H 134 5.398 5.478 39.374 1.00 0.00 C +ATOM 2600 OH TYR H 134 5.458 6.442 40.374 1.00 0.00 O +ATOM 2601 H TYR H 134 5.707 0.647 37.413 1.00 0.00 H +ATOM 2602 HA TYR H 134 3.651 1.984 36.225 1.00 0.00 H +ATOM 2603 HB2 TYR H 134 6.475 2.293 36.090 1.00 0.00 H +ATOM 2604 HB3 TYR H 134 5.521 3.217 35.271 1.00 0.00 H +ATOM 2605 HD1 TYR H 134 4.334 2.583 38.489 1.00 0.00 H +ATOM 2606 HD2 TYR H 134 6.723 5.015 36.466 1.00 0.00 H +ATOM 2607 HE1 TYR H 134 4.265 4.044 40.299 1.00 0.00 H +ATOM 2608 HE2 TYR H 134 6.605 6.583 38.154 1.00 0.00 H +ATOM 2609 HH TYR H 134 4.741 6.437 40.811 1.00 0.00 H +ATOM 2610 N LYS H 135 3.644 1.262 33.804 1.00 0.00 N +ATOM 2611 CA LYS H 135 3.584 0.585 32.503 1.00 0.00 C +ATOM 2612 C LYS H 135 4.285 1.339 31.404 1.00 0.00 C +ATOM 2613 O LYS H 135 4.203 2.566 31.434 1.00 0.00 O +ATOM 2614 CB LYS H 135 2.148 0.329 32.044 1.00 0.00 C +ATOM 2615 CG LYS H 135 1.395 -0.546 33.028 1.00 0.00 C +ATOM 2616 CD LYS H 135 0.006 -0.928 32.558 1.00 0.00 C +ATOM 2617 CE LYS H 135 -0.557 -1.751 33.731 1.00 0.00 C +ATOM 2618 NZ LYS H 135 -2.044 -1.637 33.682 1.00 0.00 N +ATOM 2619 H LYS H 135 3.106 1.926 33.897 1.00 0.00 H +ATOM 2620 HA LYS H 135 4.042 -0.256 32.655 1.00 0.00 H +ATOM 2621 HB2 LYS H 135 1.685 1.175 31.942 1.00 0.00 H +ATOM 2622 HB3 LYS H 135 2.157 -0.097 31.172 1.00 0.00 H +ATOM 2623 HG2 LYS H 135 1.907 -1.354 33.189 1.00 0.00 H +ATOM 2624 HG3 LYS H 135 1.325 -0.080 33.876 1.00 0.00 H +ATOM 2625 HD2 LYS H 135 -0.538 -0.145 32.377 1.00 0.00 H +ATOM 2626 HD3 LYS H 135 0.036 -1.447 31.739 1.00 0.00 H +ATOM 2627 HE2 LYS H 135 -0.283 -2.679 33.660 1.00 0.00 H +ATOM 2628 HE3 LYS H 135 -0.216 -1.418 34.576 1.00 0.00 H +ATOM 2629 HZ1 LYS H 135 -2.409 -2.323 34.117 1.00 0.00 H +ATOM 2630 HZ2 LYS H 135 -2.296 -0.875 34.066 1.00 0.00 H +ATOM 2631 HZ3 LYS H 135 -2.315 -1.646 32.834 1.00 0.00 H +ATOM 2632 N GLY H 136 4.892 0.648 30.459 1.00 0.00 N +ATOM 2633 CA GLY H 136 5.550 1.150 29.281 1.00 0.00 C +ATOM 2634 C GLY H 136 4.841 0.489 28.061 1.00 0.00 C +ATOM 2635 O GLY H 136 3.931 -0.338 28.313 1.00 0.00 O +ATOM 2636 H GLY H 136 4.931 -0.210 30.499 1.00 0.00 H +ATOM 2637 HA2 GLY H 136 5.486 2.117 29.235 1.00 0.00 H +ATOM 2638 HA3 GLY H 136 6.494 0.929 29.293 1.00 0.00 H +ATOM 2639 N ARG H 137 5.233 0.847 26.841 1.00 0.00 N +ATOM 2640 CA ARG H 137 4.519 0.322 25.684 1.00 0.00 C +ATOM 2641 C ARG H 137 5.578 -0.237 24.778 1.00 0.00 C +ATOM 2642 O ARG H 137 6.626 0.441 24.677 1.00 0.00 O +ATOM 2643 CB ARG H 137 3.732 1.423 24.932 1.00 0.00 C +ATOM 2644 CG ARG H 137 3.139 1.102 23.596 1.00 0.00 C +ATOM 2645 CD ARG H 137 2.340 2.203 22.973 1.00 0.00 C +ATOM 2646 NE ARG H 137 1.076 2.466 23.638 1.00 0.00 N +ATOM 2647 CZ ARG H 137 0.290 3.523 23.402 1.00 0.00 C +ATOM 2648 NH1 ARG H 137 0.687 4.457 22.503 1.00 0.00 N +ATOM 2649 NH2 ARG H 137 -0.835 3.682 24.129 1.00 0.00 N +ATOM 2650 H ARG H 137 5.888 1.375 26.665 1.00 0.00 H +ATOM 2651 HA ARG H 137 3.868 -0.341 25.964 1.00 0.00 H +ATOM 2652 HB2 ARG H 137 3.011 1.715 25.511 1.00 0.00 H +ATOM 2653 HB3 ARG H 137 4.326 2.181 24.815 1.00 0.00 H +ATOM 2654 HG2 ARG H 137 3.856 0.859 22.990 1.00 0.00 H +ATOM 2655 HG3 ARG H 137 2.570 0.322 23.690 1.00 0.00 H +ATOM 2656 HD2 ARG H 137 2.870 3.015 22.974 1.00 0.00 H +ATOM 2657 HD3 ARG H 137 2.166 1.979 22.045 1.00 0.00 H +ATOM 2658 HE ARG H 137 0.812 1.899 24.229 1.00 0.00 H +ATOM 2659 HH11 ARG H 137 1.437 4.366 22.092 1.00 0.00 H +ATOM 2660 HH12 ARG H 137 0.189 5.140 22.344 1.00 0.00 H +ATOM 2661 HH21 ARG H 137 -1.040 3.108 24.736 1.00 0.00 H +ATOM 2662 HH22 ARG H 137 -1.348 4.358 23.986 1.00 0.00 H +ATOM 2663 N VAL H 138 5.290 -1.447 24.232 1.00 0.00 N +ATOM 2664 CA VAL H 138 6.240 -2.040 23.250 1.00 0.00 C +ATOM 2665 C VAL H 138 5.528 -2.167 21.905 1.00 0.00 C +ATOM 2666 O VAL H 138 4.395 -2.657 21.870 1.00 0.00 O +ATOM 2667 CB VAL H 138 6.756 -3.432 23.754 1.00 0.00 C +ATOM 2668 CG1 VAL H 138 7.862 -3.966 22.888 1.00 0.00 C +ATOM 2669 CG2 VAL H 138 7.195 -3.360 25.220 1.00 0.00 C +ATOM 2670 H VAL H 138 4.591 -1.917 24.405 1.00 0.00 H +ATOM 2671 HA VAL H 138 7.016 -1.466 23.150 1.00 0.00 H +ATOM 2672 HB VAL H 138 6.013 -4.053 23.691 1.00 0.00 H +ATOM 2673 HG11 VAL H 138 8.155 -4.825 23.230 1.00 0.00 H +ATOM 2674 HG12 VAL H 138 7.539 -4.073 21.980 1.00 0.00 H +ATOM 2675 HG13 VAL H 138 8.607 -3.345 22.895 1.00 0.00 H +ATOM 2676 HG21 VAL H 138 7.509 -4.232 25.507 1.00 0.00 H +ATOM 2677 HG22 VAL H 138 7.911 -2.712 25.312 1.00 0.00 H +ATOM 2678 HG23 VAL H 138 6.443 -3.091 25.770 1.00 0.00 H +ATOM 2679 N THR H 139 6.245 -2.005 20.792 1.00 0.00 N +ATOM 2680 CA THR H 139 5.631 -2.213 19.477 1.00 0.00 C +ATOM 2681 C THR H 139 6.497 -3.011 18.527 1.00 0.00 C +ATOM 2682 O THR H 139 7.765 -2.925 18.540 1.00 0.00 O +ATOM 2683 CB THR H 139 5.222 -0.821 18.798 1.00 0.00 C +ATOM 2684 OG1 THR H 139 6.453 0.023 18.839 1.00 0.00 O +ATOM 2685 CG2 THR H 139 3.964 -0.226 19.366 1.00 0.00 C +ATOM 2686 H THR H 139 7.075 -1.779 20.774 1.00 0.00 H +ATOM 2687 HA THR H 139 4.833 -2.738 19.645 1.00 0.00 H +ATOM 2688 HB THR H 139 4.951 -0.924 17.872 1.00 0.00 H +ATOM 2689 HG1 THR H 139 7.022 -0.285 18.303 1.00 0.00 H +ATOM 2690 HG21 THR H 139 3.770 0.611 18.916 1.00 0.00 H +ATOM 2691 HG22 THR H 139 3.226 -0.842 19.234 1.00 0.00 H +ATOM 2692 HG23 THR H 139 4.083 -0.063 20.315 1.00 0.00 H +ATOM 2693 N GLY H 140 5.835 -3.633 17.521 1.00 0.00 N +ATOM 2694 CA GLY H 140 6.677 -4.355 16.537 1.00 0.00 C +ATOM 2695 C GLY H 140 5.804 -5.232 15.615 1.00 0.00 C +ATOM 2696 O GLY H 140 4.685 -5.528 15.907 1.00 0.00 O +ATOM 2697 H GLY H 140 4.984 -3.651 17.397 1.00 0.00 H +ATOM 2698 HA2 GLY H 140 7.180 -3.718 16.005 1.00 0.00 H +ATOM 2699 HA3 GLY H 140 7.323 -4.909 17.002 1.00 0.00 H +ATOM 2700 N TRP H 141 6.475 -5.692 14.553 1.00 0.00 N +ATOM 2701 CA TRP H 141 5.895 -6.581 13.561 1.00 0.00 C +ATOM 2702 C TRP H 141 6.246 -8.058 13.757 1.00 0.00 C +ATOM 2703 O TRP H 141 6.219 -8.841 12.777 1.00 0.00 O +ATOM 2704 CB TRP H 141 6.323 -6.122 12.162 1.00 0.00 C +ATOM 2705 CG TRP H 141 5.762 -4.811 11.684 1.00 0.00 C +ATOM 2706 CD1 TRP H 141 4.514 -4.523 11.252 1.00 0.00 C +ATOM 2707 CD2 TRP H 141 6.492 -3.566 11.663 1.00 0.00 C +ATOM 2708 NE1 TRP H 141 4.402 -3.199 10.919 1.00 0.00 N +ATOM 2709 CE2 TRP H 141 5.620 -2.606 11.107 1.00 0.00 C +ATOM 2710 CE3 TRP H 141 7.758 -3.186 12.106 1.00 0.00 C +ATOM 2711 CZ2 TRP H 141 6.019 -1.270 10.915 1.00 0.00 C +ATOM 2712 CZ3 TRP H 141 8.218 -1.899 11.806 1.00 0.00 C +ATOM 2713 CH2 TRP H 141 7.331 -0.951 11.250 1.00 0.00 C +ATOM 2714 H TRP H 141 7.295 -5.488 14.393 1.00 0.00 H +ATOM 2715 HA TRP H 141 4.933 -6.524 13.669 1.00 0.00 H +ATOM 2716 HB2 TRP H 141 7.291 -6.062 12.145 1.00 0.00 H +ATOM 2717 HB3 TRP H 141 6.070 -6.810 11.526 1.00 0.00 H +ATOM 2718 HD1 TRP H 141 3.823 -5.142 11.189 1.00 0.00 H +ATOM 2719 HE1 TRP H 141 3.689 -2.808 10.640 1.00 0.00 H +ATOM 2720 HE3 TRP H 141 8.287 -3.777 12.592 1.00 0.00 H +ATOM 2721 HZ2 TRP H 141 5.433 -0.630 10.580 1.00 0.00 H +ATOM 2722 HZ3 TRP H 141 9.104 -1.669 11.972 1.00 0.00 H +ATOM 2723 HH2 TRP H 141 7.634 -0.084 11.103 1.00 0.00 H +ATOM 2724 N GLY H 142 6.565 -8.512 14.935 1.00 0.00 N +ATOM 2725 CA GLY H 142 6.926 -9.868 15.288 1.00 0.00 C +ATOM 2726 C GLY H 142 5.715 -10.812 15.460 1.00 0.00 C +ATOM 2727 O GLY H 142 4.530 -10.548 15.248 1.00 0.00 O +ATOM 2728 H GLY H 142 6.580 -7.992 15.620 1.00 0.00 H +ATOM 2729 HA2 GLY H 142 7.510 -10.227 14.602 1.00 0.00 H +ATOM 2730 HA3 GLY H 142 7.434 -9.854 16.114 1.00 0.00 H +ATOM 2731 N ASN H 143 6.185 -12.051 15.620 1.00 0.00 N +ATOM 2732 CA ASN H 143 5.313 -13.199 15.754 1.00 0.00 C +ATOM 2733 C ASN H 143 4.279 -12.898 16.838 1.00 0.00 C +ATOM 2734 O ASN H 143 4.658 -12.340 17.916 1.00 0.00 O +ATOM 2735 CB ASN H 143 6.114 -14.510 16.006 1.00 0.00 C +ATOM 2736 CG ASN H 143 6.968 -14.816 14.775 1.00 0.00 C +ATOM 2737 OD1 ASN H 143 6.824 -14.286 13.640 1.00 0.00 O +ATOM 2738 ND2 ASN H 143 8.062 -15.523 15.034 1.00 0.00 N +ATOM 2739 H ASN H 143 7.023 -12.241 15.653 1.00 0.00 H +ATOM 2740 HA ASN H 143 4.842 -13.357 14.921 1.00 0.00 H +ATOM 2741 HB2 ASN H 143 6.678 -14.413 16.789 1.00 0.00 H +ATOM 2742 HB3 ASN H 143 5.506 -15.245 16.183 1.00 0.00 H +ATOM 2743 HD21 ASN H 143 8.666 -15.617 14.429 1.00 0.00 H +ATOM 2744 HD22 ASN H 143 8.166 -15.887 15.806 1.00 0.00 H +ATOM 2745 N LEU H 144 3.087 -13.450 16.523 1.00 0.00 N +ATOM 2746 CA LEU H 144 1.928 -13.358 17.415 1.00 0.00 C +ATOM 2747 C LEU H 144 1.894 -14.451 18.491 1.00 0.00 C +ATOM 2748 O LEU H 144 1.081 -14.367 19.437 1.00 0.00 O +ATOM 2749 CB LEU H 144 0.691 -13.318 16.508 1.00 0.00 C +ATOM 2750 CG LEU H 144 0.731 -12.128 15.508 1.00 0.00 C +ATOM 2751 CD1 LEU H 144 -0.170 -12.417 14.328 1.00 0.00 C +ATOM 2752 CD2 LEU H 144 0.289 -10.876 16.281 1.00 0.00 C +ATOM 2753 H LEU H 144 2.938 -13.881 15.794 1.00 0.00 H +ATOM 2754 HA LEU H 144 1.968 -12.551 17.952 1.00 0.00 H +ATOM 2755 HB2 LEU H 144 0.627 -14.151 16.014 1.00 0.00 H +ATOM 2756 HB3 LEU H 144 -0.107 -13.251 17.055 1.00 0.00 H +ATOM 2757 HG LEU H 144 1.622 -11.989 15.149 1.00 0.00 H +ATOM 2758 HD11 LEU H 144 -0.141 -11.671 13.708 1.00 0.00 H +ATOM 2759 HD12 LEU H 144 0.132 -13.222 13.879 1.00 0.00 H +ATOM 2760 HD13 LEU H 144 -1.080 -12.543 14.639 1.00 0.00 H +ATOM 2761 HD21 LEU H 144 0.301 -10.108 15.688 1.00 0.00 H +ATOM 2762 HD22 LEU H 144 -0.610 -11.007 16.622 1.00 0.00 H +ATOM 2763 HD23 LEU H 144 0.896 -10.722 17.022 1.00 0.00 H +ATOM 2764 N LYS H 145 2.716 -15.441 18.326 1.00 0.00 N +ATOM 2765 CA LYS H 145 2.739 -16.555 19.311 1.00 0.00 C +ATOM 2766 C LYS H 145 4.059 -17.312 19.163 1.00 0.00 C +ATOM 2767 O LYS H 145 4.677 -17.271 18.087 1.00 0.00 O +ATOM 2768 CB LYS H 145 1.614 -17.548 18.956 1.00 0.00 C +ATOM 2769 CG LYS H 145 1.763 -17.810 17.434 1.00 0.00 C +ATOM 2770 CD LYS H 145 0.567 -18.630 16.935 1.00 0.00 C +ATOM 2771 CE LYS H 145 -0.595 -18.566 17.948 1.00 0.00 C +ATOM 2772 NZ LYS H 145 -1.558 -19.650 17.567 1.00 0.00 N +ATOM 2773 H LYS H 145 3.271 -15.516 17.674 1.00 0.00 H +ATOM 2774 HA LYS H 145 2.632 -16.201 20.208 1.00 0.00 H +ATOM 2775 HB2 LYS H 145 1.701 -18.371 19.463 1.00 0.00 H +ATOM 2776 HB3 LYS H 145 0.742 -17.177 19.164 1.00 0.00 H +ATOM 2777 HG2 LYS H 145 1.812 -16.968 16.955 1.00 0.00 H +ATOM 2778 HG3 LYS H 145 2.590 -18.286 17.258 1.00 0.00 H +ATOM 2779 HD2 LYS H 145 0.272 -18.291 16.075 1.00 0.00 H +ATOM 2780 HD3 LYS H 145 0.835 -19.553 16.800 1.00 0.00 H +ATOM 2781 HE2 LYS H 145 -0.271 -18.696 18.853 1.00 0.00 H +ATOM 2782 HE3 LYS H 145 -1.026 -17.698 17.923 1.00 0.00 H +ATOM 2783 HZ1 LYS H 145 -2.068 -19.854 18.267 1.00 0.00 H +ATOM 2784 HZ2 LYS H 145 -2.072 -19.369 16.897 1.00 0.00 H +ATOM 2785 HZ3 LYS H 145 -1.106 -20.372 17.310 1.00 0.00 H +ATOM 2786 N GLU H 146 4.428 -17.925 20.301 1.00 0.00 N +ATOM 2787 CA GLU H 146 5.699 -18.679 20.322 1.00 0.00 C +ATOM 2788 C GLU H 146 5.728 -19.707 19.184 1.00 0.00 C +ATOM 2789 O GLU H 146 6.511 -19.733 18.221 1.00 0.00 O +ATOM 2790 CB GLU H 146 5.843 -19.480 21.632 1.00 0.00 C +ATOM 2791 CG GLU H 146 7.311 -19.574 22.061 1.00 0.00 C +ATOM 2792 CD GLU H 146 7.549 -20.231 23.358 1.00 0.00 C +ATOM 2793 OE1 GLU H 146 6.838 -19.866 24.332 1.00 0.00 O +ATOM 2794 OE2 GLU H 146 8.438 -21.070 23.455 1.00 0.00 O +ATOM 2795 H GLU H 146 3.983 -17.920 21.037 1.00 0.00 H +ATOM 2796 HA GLU H 146 6.414 -18.029 20.233 1.00 0.00 H +ATOM 2797 HB2 GLU H 146 5.324 -19.055 22.333 1.00 0.00 H +ATOM 2798 HB3 GLU H 146 5.480 -20.371 21.511 1.00 0.00 H +ATOM 2799 HG2 GLU H 146 7.802 -20.055 21.377 1.00 0.00 H +ATOM 2800 HG3 GLU H 146 7.680 -18.678 22.097 1.00 0.00 H +ATOM 2801 N GLY H 150 0.684 -15.965 12.566 1.00 0.00 N +ATOM 2802 CA GLY H 150 2.014 -15.979 13.266 1.00 0.00 C +ATOM 2803 C GLY H 150 2.648 -14.606 13.047 1.00 0.00 C +ATOM 2804 O GLY H 150 3.401 -14.061 13.861 1.00 0.00 O +ATOM 2805 HA2 GLY H 150 1.902 -16.158 14.213 1.00 0.00 H +ATOM 2806 HA3 GLY H 150 2.582 -16.680 12.910 1.00 0.00 H +ATOM 2807 N GLN H 151 2.295 -14.059 11.884 1.00 0.00 N +ATOM 2808 CA GLN H 151 2.749 -12.692 11.531 1.00 0.00 C +ATOM 2809 C GLN H 151 1.516 -11.815 11.357 1.00 0.00 C +ATOM 2810 O GLN H 151 0.496 -12.290 10.806 1.00 0.00 O +ATOM 2811 CB GLN H 151 3.752 -12.707 10.400 1.00 0.00 C +ATOM 2812 CG GLN H 151 4.835 -13.708 10.860 1.00 0.00 C +ATOM 2813 CD GLN H 151 5.431 -14.455 9.707 1.00 0.00 C +ATOM 2814 OE1 GLN H 151 4.731 -14.818 8.747 1.00 0.00 O +ATOM 2815 NE2 GLN H 151 6.747 -14.712 9.808 1.00 0.00 N +ATOM 2816 H GLN H 151 1.805 -14.444 11.291 1.00 0.00 H +ATOM 2817 HA GLN H 151 3.266 -12.285 12.244 1.00 0.00 H +ATOM 2818 HB2 GLN H 151 3.342 -12.988 9.567 1.00 0.00 H +ATOM 2819 HB3 GLN H 151 4.127 -11.825 10.248 1.00 0.00 H +ATOM 2820 HG2 GLN H 151 5.535 -13.232 11.333 1.00 0.00 H +ATOM 2821 HG3 GLN H 151 4.447 -14.338 11.487 1.00 0.00 H +ATOM 2822 HE21 GLN H 151 7.187 -14.438 10.494 1.00 0.00 H +ATOM 2823 HE22 GLN H 151 7.149 -15.150 9.186 1.00 0.00 H +ATOM 2824 N PRO H 152 1.633 -10.620 11.981 1.00 0.00 N +ATOM 2825 CA PRO H 152 0.545 -9.638 11.916 1.00 0.00 C +ATOM 2826 C PRO H 152 0.502 -9.051 10.500 1.00 0.00 C +ATOM 2827 O PRO H 152 1.556 -9.127 9.776 1.00 0.00 O +ATOM 2828 CB PRO H 152 1.004 -8.530 12.895 1.00 0.00 C +ATOM 2829 CG PRO H 152 2.395 -8.786 13.271 1.00 0.00 C +ATOM 2830 CD PRO H 152 2.807 -10.127 12.702 1.00 0.00 C +ATOM 2831 HA PRO H 152 -0.326 -10.008 12.129 1.00 0.00 H +ATOM 2832 HB2 PRO H 152 0.923 -7.658 12.478 1.00 0.00 H +ATOM 2833 HB3 PRO H 152 0.438 -8.522 13.683 1.00 0.00 H +ATOM 2834 HG2 PRO H 152 2.971 -8.084 12.930 1.00 0.00 H +ATOM 2835 HG3 PRO H 152 2.489 -8.786 14.236 1.00 0.00 H +ATOM 2836 HD2 PRO H 152 3.569 -10.036 12.109 1.00 0.00 H +ATOM 2837 HD3 PRO H 152 3.068 -10.741 13.407 1.00 0.00 H +ATOM 2838 N SER H 153 -0.603 -8.387 10.146 1.00 0.00 N +ATOM 2839 CA SER H 153 -0.487 -7.693 8.821 1.00 0.00 C +ATOM 2840 C SER H 153 -0.081 -6.233 9.125 1.00 0.00 C +ATOM 2841 O SER H 153 0.633 -5.643 8.292 1.00 0.00 O +ATOM 2842 CB SER H 153 -1.655 -7.713 7.896 1.00 0.00 C +ATOM 2843 OG SER H 153 -2.855 -7.506 8.654 1.00 0.00 O +ATOM 2844 H SER H 153 -1.343 -8.318 10.579 1.00 0.00 H +ATOM 2845 HA SER H 153 0.167 -8.205 8.320 1.00 0.00 H +ATOM 2846 HB2 SER H 153 -1.561 -7.021 7.222 1.00 0.00 H +ATOM 2847 HB3 SER H 153 -1.697 -8.561 7.428 1.00 0.00 H +ATOM 2848 HG SER H 153 -3.518 -7.515 8.138 1.00 0.00 H +ATOM 2849 N VAL H 154 -0.391 -5.855 10.364 1.00 0.00 N +ATOM 2850 CA VAL H 154 -0.037 -4.412 10.748 1.00 0.00 C +ATOM 2851 C VAL H 154 0.752 -4.360 12.037 1.00 0.00 C +ATOM 2852 O VAL H 154 0.790 -5.375 12.749 1.00 0.00 O +ATOM 2853 CB VAL H 154 -1.426 -3.800 10.685 1.00 0.00 C +ATOM 2854 CG1 VAL H 154 -2.029 -3.294 11.937 1.00 0.00 C +ATOM 2855 CG2 VAL H 154 -1.583 -2.987 9.415 1.00 0.00 C +ATOM 2856 H VAL H 154 -0.768 -6.337 10.968 1.00 0.00 H +ATOM 2857 HA VAL H 154 0.581 -3.913 10.192 1.00 0.00 H +ATOM 2858 HB VAL H 154 -2.051 -4.538 10.607 1.00 0.00 H +ATOM 2859 HG11 VAL H 154 -2.910 -2.934 11.750 1.00 0.00 H +ATOM 2860 HG12 VAL H 154 -2.106 -4.020 12.576 1.00 0.00 H +ATOM 2861 HG13 VAL H 154 -1.467 -2.596 12.308 1.00 0.00 H +ATOM 2862 HG21 VAL H 154 -2.473 -2.601 9.385 1.00 0.00 H +ATOM 2863 HG22 VAL H 154 -0.923 -2.277 9.401 1.00 0.00 H +ATOM 2864 HG23 VAL H 154 -1.455 -3.562 8.644 1.00 0.00 H +ATOM 2865 N LEU H 155 1.362 -3.191 12.327 1.00 0.00 N +ATOM 2866 CA LEU H 155 2.111 -2.990 13.565 1.00 0.00 C +ATOM 2867 C LEU H 155 1.242 -3.334 14.759 1.00 0.00 C +ATOM 2868 O LEU H 155 0.039 -3.014 14.681 1.00 0.00 O +ATOM 2869 CB LEU H 155 2.663 -1.532 13.578 1.00 0.00 C +ATOM 2870 CG LEU H 155 3.520 -1.213 14.809 1.00 0.00 C +ATOM 2871 CD1 LEU H 155 4.944 -1.786 14.637 1.00 0.00 C +ATOM 2872 CD2 LEU H 155 3.568 0.316 14.971 1.00 0.00 C +ATOM 2873 H LEU H 155 1.347 -2.504 11.809 1.00 0.00 H +ATOM 2874 HA LEU H 155 2.875 -3.586 13.619 1.00 0.00 H +ATOM 2875 HB2 LEU H 155 3.192 -1.387 12.778 1.00 0.00 H +ATOM 2876 HB3 LEU H 155 1.918 -0.912 13.542 1.00 0.00 H +ATOM 2877 HG LEU H 155 3.134 -1.619 15.601 1.00 0.00 H +ATOM 2878 HD11 LEU H 155 5.474 -1.577 15.422 1.00 0.00 H +ATOM 2879 HD12 LEU H 155 4.895 -2.749 14.528 1.00 0.00 H +ATOM 2880 HD13 LEU H 155 5.359 -1.393 13.853 1.00 0.00 H +ATOM 2881 HD21 LEU H 155 4.106 0.543 15.746 1.00 0.00 H +ATOM 2882 HD22 LEU H 155 3.960 0.713 14.178 1.00 0.00 H +ATOM 2883 HD23 LEU H 155 2.668 0.657 15.092 1.00 0.00 H +ATOM 2884 N GLN H 156 1.753 -4.065 15.766 1.00 0.00 N +ATOM 2885 CA GLN H 156 0.980 -4.373 16.985 1.00 0.00 C +ATOM 2886 C GLN H 156 1.500 -3.517 18.187 1.00 0.00 C +ATOM 2887 O GLN H 156 2.645 -3.103 18.222 1.00 0.00 O +ATOM 2888 CB GLN H 156 1.052 -5.848 17.460 1.00 0.00 C +ATOM 2889 CG GLN H 156 0.759 -6.822 16.263 1.00 0.00 C +ATOM 2890 CD GLN H 156 -0.764 -6.812 16.090 1.00 0.00 C +ATOM 2891 OE1 GLN H 156 -1.287 -6.340 15.048 1.00 0.00 O +ATOM 2892 NE2 GLN H 156 -1.460 -7.194 17.128 1.00 0.00 N +ATOM 2893 H GLN H 156 2.548 -4.392 15.762 1.00 0.00 H +ATOM 2894 HA GLN H 156 0.064 -4.175 16.733 1.00 0.00 H +ATOM 2895 HB2 GLN H 156 1.930 -6.033 17.828 1.00 0.00 H +ATOM 2896 HB3 GLN H 156 0.409 -5.997 18.171 1.00 0.00 H +ATOM 2897 HG2 GLN H 156 1.204 -6.525 15.454 1.00 0.00 H +ATOM 2898 HG3 GLN H 156 1.083 -7.716 16.453 1.00 0.00 H +ATOM 2899 HE21 GLN H 156 -1.061 -7.511 17.820 1.00 0.00 H +ATOM 2900 HE22 GLN H 156 -2.317 -7.128 17.119 1.00 0.00 H +ATOM 2901 N VAL H 157 0.715 -3.546 19.228 1.00 0.00 N +ATOM 2902 CA VAL H 157 1.046 -2.794 20.436 1.00 0.00 C +ATOM 2903 C VAL H 157 0.635 -3.551 21.681 1.00 0.00 C +ATOM 2904 O VAL H 157 -0.448 -4.126 21.563 1.00 0.00 O +ATOM 2905 CB VAL H 157 0.266 -1.416 20.326 1.00 0.00 C +ATOM 2906 CG1 VAL H 157 0.416 -0.568 21.593 1.00 0.00 C +ATOM 2907 CG2 VAL H 157 0.933 -0.705 19.145 1.00 0.00 C +ATOM 2908 H VAL H 157 -0.019 -3.992 19.270 1.00 0.00 H +ATOM 2909 HA VAL H 157 2.003 -2.652 20.507 1.00 0.00 H +ATOM 2910 HB VAL H 157 -0.687 -1.555 20.210 1.00 0.00 H +ATOM 2911 HG11 VAL H 157 -0.073 0.263 21.486 1.00 0.00 H +ATOM 2912 HG12 VAL H 157 0.062 -1.056 22.353 1.00 0.00 H +ATOM 2913 HG13 VAL H 157 1.354 -0.373 21.743 1.00 0.00 H +ATOM 2914 HG21 VAL H 157 0.511 0.157 19.006 1.00 0.00 H +ATOM 2915 HG22 VAL H 157 1.876 -0.577 19.335 1.00 0.00 H +ATOM 2916 HG23 VAL H 157 0.835 -1.245 18.345 1.00 0.00 H +ATOM 2917 N VAL H 158 1.352 -3.408 22.755 1.00 0.00 N +ATOM 2918 CA VAL H 158 0.979 -3.936 24.078 1.00 0.00 C +ATOM 2919 C VAL H 158 1.518 -2.998 25.170 1.00 0.00 C +ATOM 2920 O VAL H 158 2.655 -2.573 25.032 1.00 0.00 O +ATOM 2921 CB VAL H 158 1.456 -5.442 24.161 1.00 0.00 C +ATOM 2922 CG1 VAL H 158 2.958 -5.688 24.167 1.00 0.00 C +ATOM 2923 CG2 VAL H 158 0.759 -6.106 25.323 1.00 0.00 C +ATOM 2924 H VAL H 158 2.102 -2.988 22.758 1.00 0.00 H +ATOM 2925 HA VAL H 158 0.020 -3.954 24.222 1.00 0.00 H +ATOM 2926 HB VAL H 158 1.196 -5.850 23.320 1.00 0.00 H +ATOM 2927 HG11 VAL H 158 3.130 -6.641 24.220 1.00 0.00 H +ATOM 2928 HG12 VAL H 158 3.347 -5.335 23.352 1.00 0.00 H +ATOM 2929 HG13 VAL H 158 3.356 -5.245 24.933 1.00 0.00 H +ATOM 2930 HG21 VAL H 158 1.043 -7.031 25.385 1.00 0.00 H +ATOM 2931 HG22 VAL H 158 0.986 -5.643 26.144 1.00 0.00 H +ATOM 2932 HG23 VAL H 158 -0.201 -6.071 25.187 1.00 0.00 H +ATOM 2933 N ASN H 159 0.875 -2.820 26.294 1.00 0.00 N +ATOM 2934 CA ASN H 159 1.339 -2.083 27.483 1.00 0.00 C +ATOM 2935 C ASN H 159 1.757 -3.068 28.567 1.00 0.00 C +ATOM 2936 O ASN H 159 0.900 -3.907 28.939 1.00 0.00 O +ATOM 2937 CB ASN H 159 0.142 -1.152 27.928 1.00 0.00 C +ATOM 2938 CG ASN H 159 -0.194 -0.186 26.752 1.00 0.00 C +ATOM 2939 OD1 ASN H 159 0.708 0.173 25.962 1.00 0.00 O +ATOM 2940 ND2 ASN H 159 -1.465 0.138 26.533 1.00 0.00 N +ATOM 2941 H ASN H 159 0.088 -3.147 26.410 1.00 0.00 H +ATOM 2942 HA ASN H 159 2.120 -1.537 27.300 1.00 0.00 H +ATOM 2943 HB2 ASN H 159 -0.634 -1.687 28.158 1.00 0.00 H +ATOM 2944 HB3 ASN H 159 0.383 -0.648 28.721 1.00 0.00 H +ATOM 2945 HD21 ASN H 159 -1.677 0.601 25.840 1.00 0.00 H +ATOM 2946 HD22 ASN H 159 -2.074 -0.115 27.084 1.00 0.00 H +ATOM 2947 N LEU H 160 2.914 -3.051 29.182 1.00 0.00 N +ATOM 2948 CA LEU H 160 3.328 -4.046 30.215 1.00 0.00 C +ATOM 2949 C LEU H 160 3.904 -3.319 31.410 1.00 0.00 C +ATOM 2950 O LEU H 160 4.731 -2.376 31.217 1.00 0.00 O +ATOM 2951 CB LEU H 160 4.467 -4.869 29.517 1.00 0.00 C +ATOM 2952 CG LEU H 160 4.083 -5.676 28.298 1.00 0.00 C +ATOM 2953 CD1 LEU H 160 5.302 -6.226 27.548 1.00 0.00 C +ATOM 2954 CD2 LEU H 160 3.125 -6.795 28.662 1.00 0.00 C +ATOM 2955 H LEU H 160 3.514 -2.456 29.025 1.00 0.00 H +ATOM 2956 HA LEU H 160 2.592 -4.598 30.523 1.00 0.00 H +ATOM 2957 HB2 LEU H 160 5.171 -4.252 29.261 1.00 0.00 H +ATOM 2958 HB3 LEU H 160 4.846 -5.475 30.173 1.00 0.00 H +ATOM 2959 HG LEU H 160 3.630 -5.067 27.694 1.00 0.00 H +ATOM 2960 HD11 LEU H 160 5.005 -6.734 26.777 1.00 0.00 H +ATOM 2961 HD12 LEU H 160 5.861 -5.490 27.254 1.00 0.00 H +ATOM 2962 HD13 LEU H 160 5.812 -6.802 28.138 1.00 0.00 H +ATOM 2963 HD21 LEU H 160 2.895 -7.296 27.864 1.00 0.00 H +ATOM 2964 HD22 LEU H 160 3.547 -7.386 29.305 1.00 0.00 H +ATOM 2965 HD23 LEU H 160 2.320 -6.418 29.050 1.00 0.00 H +ATOM 2966 N PRO H 161 3.802 -3.908 32.582 1.00 0.00 N +ATOM 2967 CA PRO H 161 4.305 -3.228 33.778 1.00 0.00 C +ATOM 2968 C PRO H 161 5.777 -3.515 33.985 1.00 0.00 C +ATOM 2969 O PRO H 161 6.245 -4.596 33.501 1.00 0.00 O +ATOM 2970 CB PRO H 161 3.469 -3.843 34.920 1.00 0.00 C +ATOM 2971 CG PRO H 161 2.716 -5.023 34.359 1.00 0.00 C +ATOM 2972 CD PRO H 161 2.872 -5.020 32.870 1.00 0.00 C +ATOM 2973 HA PRO H 161 4.225 -2.263 33.723 1.00 0.00 H +ATOM 2974 HB2 PRO H 161 4.044 -4.123 35.649 1.00 0.00 H +ATOM 2975 HB3 PRO H 161 2.852 -3.187 35.281 1.00 0.00 H +ATOM 2976 HG2 PRO H 161 3.059 -5.850 34.732 1.00 0.00 H +ATOM 2977 HG3 PRO H 161 1.778 -4.970 34.600 1.00 0.00 H +ATOM 2978 HD2 PRO H 161 3.227 -5.865 32.553 1.00 0.00 H +ATOM 2979 HD3 PRO H 161 2.019 -4.887 32.428 1.00 0.00 H +ATOM 2980 N ILE H 162 6.541 -2.591 34.536 1.00 0.00 N +ATOM 2981 CA ILE H 162 7.946 -2.917 34.883 1.00 0.00 C +ATOM 2982 C ILE H 162 7.890 -3.855 36.143 1.00 0.00 C +ATOM 2983 O ILE H 162 7.019 -3.673 37.018 1.00 0.00 O +ATOM 2984 CB ILE H 162 8.732 -1.629 35.155 1.00 0.00 C +ATOM 2985 CG1 ILE H 162 8.829 -0.864 33.782 1.00 0.00 C +ATOM 2986 CG2 ILE H 162 10.150 -1.902 35.760 1.00 0.00 C +ATOM 2987 CD1 ILE H 162 9.241 0.608 34.031 1.00 0.00 C +ATOM 2988 H ILE H 162 6.292 -1.789 34.719 1.00 0.00 H +ATOM 2989 HA ILE H 162 8.404 -3.368 34.157 1.00 0.00 H +ATOM 2990 HB ILE H 162 8.274 -1.096 35.823 1.00 0.00 H +ATOM 2991 HG12 ILE H 162 9.478 -1.297 33.206 1.00 0.00 H +ATOM 2992 HG13 ILE H 162 7.975 -0.897 33.323 1.00 0.00 H +ATOM 2993 HG21 ILE H 162 10.605 -1.059 35.913 1.00 0.00 H +ATOM 2994 HG22 ILE H 162 10.057 -2.376 36.601 1.00 0.00 H +ATOM 2995 HG23 ILE H 162 10.668 -2.440 35.141 1.00 0.00 H +ATOM 2996 HD11 ILE H 162 9.300 1.076 33.183 1.00 0.00 H +ATOM 2997 HD12 ILE H 162 8.578 1.039 34.592 1.00 0.00 H +ATOM 2998 HD13 ILE H 162 10.104 0.632 34.474 1.00 0.00 H +ATOM 2999 N VAL H 163 8.814 -4.770 36.246 1.00 0.00 N +ATOM 3000 CA VAL H 163 8.841 -5.777 37.362 1.00 0.00 C +ATOM 3001 C VAL H 163 10.068 -5.544 38.215 1.00 0.00 C +ATOM 3002 O VAL H 163 11.137 -5.230 37.612 1.00 0.00 O +ATOM 3003 CB VAL H 163 8.795 -7.176 36.686 1.00 0.00 C +ATOM 3004 CG1 VAL H 163 8.899 -8.354 37.640 1.00 0.00 C +ATOM 3005 CG2 VAL H 163 7.590 -7.302 35.738 1.00 0.00 C +ATOM 3006 H VAL H 163 9.461 -4.854 35.686 1.00 0.00 H +ATOM 3007 HA VAL H 163 8.087 -5.702 37.967 1.00 0.00 H +ATOM 3008 HB VAL H 163 9.607 -7.227 36.157 1.00 0.00 H +ATOM 3009 HG11 VAL H 163 8.862 -9.182 37.137 1.00 0.00 H +ATOM 3010 HG12 VAL H 163 9.739 -8.307 38.123 1.00 0.00 H +ATOM 3011 HG13 VAL H 163 8.162 -8.326 38.270 1.00 0.00 H +ATOM 3012 HG21 VAL H 163 7.588 -8.183 35.332 1.00 0.00 H +ATOM 3013 HG22 VAL H 163 6.769 -7.175 36.239 1.00 0.00 H +ATOM 3014 HG23 VAL H 163 7.652 -6.627 35.044 1.00 0.00 H +ATOM 3015 N GLU H 164 9.992 -5.774 39.504 1.00 0.00 N +ATOM 3016 CA GLU H 164 11.134 -5.615 40.451 1.00 0.00 C +ATOM 3017 C GLU H 164 12.305 -6.536 40.122 1.00 0.00 C +ATOM 3018 O GLU H 164 12.204 -7.692 39.732 1.00 0.00 O +ATOM 3019 CB GLU H 164 10.775 -5.815 41.902 1.00 0.00 C +ATOM 3020 CG GLU H 164 9.324 -5.507 42.358 1.00 0.00 C +ATOM 3021 CD GLU H 164 8.332 -6.333 41.570 1.00 0.00 C +ATOM 3022 OE1 GLU H 164 9.038 -7.226 40.986 1.00 0.00 O +ATOM 3023 OE2 GLU H 164 7.137 -6.272 41.368 1.00 0.00 O +ATOM 3024 H GLU H 164 9.267 -6.035 39.887 1.00 0.00 H +ATOM 3025 HA GLU H 164 11.393 -4.688 40.328 1.00 0.00 H +ATOM 3026 HB2 GLU H 164 10.965 -6.739 42.128 1.00 0.00 H +ATOM 3027 HB3 GLU H 164 11.373 -5.265 42.432 1.00 0.00 H +ATOM 3028 HG2 GLU H 164 9.230 -5.696 43.305 1.00 0.00 H +ATOM 3029 HG3 GLU H 164 9.135 -4.563 42.237 1.00 0.00 H +ATOM 3030 N ARG H 165 13.520 -6.068 40.347 1.00 0.00 N +ATOM 3031 CA ARG H 165 14.779 -6.701 40.026 1.00 0.00 C +ATOM 3032 C ARG H 165 14.891 -8.147 40.527 1.00 0.00 C +ATOM 3033 O ARG H 165 15.381 -9.013 39.774 1.00 0.00 O +ATOM 3034 CB ARG H 165 15.959 -5.829 40.431 1.00 0.00 C +ATOM 3035 CG ARG H 165 17.362 -6.313 40.186 1.00 0.00 C +ATOM 3036 CD ARG H 165 18.507 -5.847 41.038 1.00 0.00 C +ATOM 3037 NE ARG H 165 19.774 -5.748 40.321 1.00 0.00 N +ATOM 3038 CZ ARG H 165 20.782 -6.623 40.188 1.00 0.00 C +ATOM 3039 NH1 ARG H 165 20.764 -7.789 40.874 1.00 0.00 N +ATOM 3040 NH2 ARG H 165 21.638 -6.426 39.126 1.00 0.00 N +ATOM 3041 H ARG H 165 13.637 -5.304 40.725 1.00 0.00 H +ATOM 3042 HA ARG H 165 14.806 -6.782 39.060 1.00 0.00 H +ATOM 3043 HB2 ARG H 165 15.862 -4.979 39.974 1.00 0.00 H +ATOM 3044 HB3 ARG H 165 15.875 -5.651 41.381 1.00 0.00 H +ATOM 3045 HG2 ARG H 165 17.342 -7.281 40.244 1.00 0.00 H +ATOM 3046 HG3 ARG H 165 17.582 -6.089 39.268 1.00 0.00 H +ATOM 3047 HD2 ARG H 165 18.288 -4.979 41.412 1.00 0.00 H +ATOM 3048 HD3 ARG H 165 18.614 -6.458 41.783 1.00 0.00 H +ATOM 3049 HE ARG H 165 19.895 -5.000 39.914 1.00 0.00 H +ATOM 3050 HH11 ARG H 165 20.105 -7.970 41.397 1.00 0.00 H +ATOM 3051 HH12 ARG H 165 21.411 -8.349 40.788 1.00 0.00 H +ATOM 3052 HH21 ARG H 165 21.511 -5.767 38.588 1.00 0.00 H +ATOM 3053 HH22 ARG H 165 22.299 -6.962 39.001 1.00 0.00 H +ATOM 3054 N PRO H 166 14.458 -8.405 41.753 1.00 0.00 N +ATOM 3055 CA PRO H 166 14.501 -9.696 42.407 1.00 0.00 C +ATOM 3056 C PRO H 166 13.686 -10.719 41.656 1.00 0.00 C +ATOM 3057 O PRO H 166 14.146 -11.835 41.488 1.00 0.00 O +ATOM 3058 CB PRO H 166 13.936 -9.489 43.829 1.00 0.00 C +ATOM 3059 CG PRO H 166 13.590 -8.059 43.983 1.00 0.00 C +ATOM 3060 CD PRO H 166 13.870 -7.383 42.652 1.00 0.00 C +ATOM 3061 HA PRO H 166 15.410 -10.033 42.435 1.00 0.00 H +ATOM 3062 HB2 PRO H 166 13.152 -10.044 43.966 1.00 0.00 H +ATOM 3063 HB3 PRO H 166 14.590 -9.753 44.495 1.00 0.00 H +ATOM 3064 HG2 PRO H 166 12.657 -7.957 44.229 1.00 0.00 H +ATOM 3065 HG3 PRO H 166 14.116 -7.654 44.690 1.00 0.00 H +ATOM 3066 HD2 PRO H 166 13.053 -7.023 42.273 1.00 0.00 H +ATOM 3067 HD3 PRO H 166 14.480 -6.638 42.769 1.00 0.00 H +ATOM 3068 N VAL H 167 12.460 -10.394 41.359 1.00 0.00 N +ATOM 3069 CA VAL H 167 11.572 -11.231 40.586 1.00 0.00 C +ATOM 3070 C VAL H 167 12.200 -11.563 39.230 1.00 0.00 C +ATOM 3071 O VAL H 167 12.099 -12.649 38.657 1.00 0.00 O +ATOM 3072 CB VAL H 167 10.206 -10.483 40.545 1.00 0.00 C +ATOM 3073 CG1 VAL H 167 9.074 -11.322 39.996 1.00 0.00 C +ATOM 3074 CG2 VAL H 167 9.865 -9.926 41.897 1.00 0.00 C +ATOM 3075 H VAL H 167 12.101 -9.653 41.608 1.00 0.00 H +ATOM 3076 HA VAL H 167 11.418 -12.105 40.977 1.00 0.00 H +ATOM 3077 HB VAL H 167 10.315 -9.748 39.921 1.00 0.00 H +ATOM 3078 HG11 VAL H 167 8.255 -10.802 39.997 1.00 0.00 H +ATOM 3079 HG12 VAL H 167 9.283 -11.594 39.089 1.00 0.00 H +ATOM 3080 HG13 VAL H 167 8.957 -12.110 40.550 1.00 0.00 H +ATOM 3081 HG21 VAL H 167 9.013 -9.465 41.852 1.00 0.00 H +ATOM 3082 HG22 VAL H 167 9.807 -10.650 42.540 1.00 0.00 H +ATOM 3083 HG23 VAL H 167 10.555 -9.303 42.174 1.00 0.00 H +ATOM 3084 N CYS H 168 12.840 -10.490 38.654 1.00 0.00 N +ATOM 3085 CA CYS H 168 13.486 -10.645 37.344 1.00 0.00 C +ATOM 3086 C CYS H 168 14.551 -11.738 37.478 1.00 0.00 C +ATOM 3087 O CYS H 168 14.580 -12.663 36.583 1.00 0.00 O +ATOM 3088 CB CYS H 168 14.052 -9.342 36.772 1.00 0.00 C +ATOM 3089 SG CYS H 168 12.831 -8.008 36.375 1.00 0.00 S +ATOM 3090 H CYS H 168 12.899 -9.706 39.003 1.00 0.00 H +ATOM 3091 HA CYS H 168 12.815 -10.906 36.694 1.00 0.00 H +ATOM 3092 HB2 CYS H 168 14.693 -8.986 37.407 1.00 0.00 H +ATOM 3093 HB3 CYS H 168 14.542 -9.555 35.962 1.00 0.00 H +ATOM 3094 N LYS H 169 15.477 -11.568 38.430 1.00 0.00 N +ATOM 3095 CA LYS H 169 16.567 -12.538 38.613 1.00 0.00 C +ATOM 3096 C LYS H 169 16.099 -13.969 38.991 1.00 0.00 C +ATOM 3097 O LYS H 169 16.674 -14.972 38.499 1.00 0.00 O +ATOM 3098 CB LYS H 169 17.577 -12.125 39.661 1.00 0.00 C +ATOM 3099 CG LYS H 169 18.370 -10.854 39.509 1.00 0.00 C +ATOM 3100 CD LYS H 169 19.893 -11.143 39.542 1.00 0.00 C +ATOM 3101 CE LYS H 169 20.259 -12.332 38.631 1.00 0.00 C +ATOM 3102 NZ LYS H 169 21.654 -12.400 38.072 1.00 0.00 N +ATOM 3103 H LYS H 169 15.493 -10.904 38.976 1.00 0.00 H +ATOM 3104 HA LYS H 169 16.974 -12.550 37.733 1.00 0.00 H +ATOM 3105 HB2 LYS H 169 17.104 -12.066 40.506 1.00 0.00 H +ATOM 3106 HB3 LYS H 169 18.215 -12.851 39.744 1.00 0.00 H +ATOM 3107 HG2 LYS H 169 18.137 -10.422 38.672 1.00 0.00 H +ATOM 3108 HG3 LYS H 169 18.139 -10.237 40.221 1.00 0.00 H +ATOM 3109 HD2 LYS H 169 20.380 -10.354 39.258 1.00 0.00 H +ATOM 3110 HD3 LYS H 169 20.168 -11.334 40.452 1.00 0.00 H +ATOM 3111 HE2 LYS H 169 20.101 -13.148 39.132 1.00 0.00 H +ATOM 3112 HE3 LYS H 169 19.641 -12.333 37.884 1.00 0.00 H +ATOM 3113 HZ1 LYS H 169 21.696 -13.041 37.456 1.00 0.00 H +ATOM 3114 HZ2 LYS H 169 21.864 -11.619 37.701 1.00 0.00 H +ATOM 3115 HZ3 LYS H 169 22.228 -12.581 38.727 1.00 0.00 H +ATOM 3116 N ASP H 170 15.075 -14.175 39.756 1.00 0.00 N +ATOM 3117 CA ASP H 170 14.616 -15.498 40.188 1.00 0.00 C +ATOM 3118 C ASP H 170 13.859 -16.246 39.095 1.00 0.00 C +ATOM 3119 O ASP H 170 13.307 -17.331 39.398 1.00 0.00 O +ATOM 3120 CB ASP H 170 13.684 -15.330 41.421 1.00 0.00 C +ATOM 3121 CG ASP H 170 14.500 -15.151 42.689 1.00 0.00 C +ATOM 3122 OD1 ASP H 170 15.734 -15.357 42.573 1.00 0.00 O +ATOM 3123 OD2 ASP H 170 13.910 -14.854 43.754 1.00 0.00 O +ATOM 3124 H ASP H 170 14.592 -13.534 40.064 1.00 0.00 H +ATOM 3125 HA ASP H 170 15.403 -16.021 40.407 1.00 0.00 H +ATOM 3126 HB2 ASP H 170 13.105 -14.563 41.292 1.00 0.00 H +ATOM 3127 HB3 ASP H 170 13.110 -16.107 41.507 1.00 0.00 H +ATOM 3128 N SER H 171 13.758 -15.614 37.927 1.00 0.00 N +ATOM 3129 CA SER H 171 12.903 -16.185 36.865 1.00 0.00 C +ATOM 3130 C SER H 171 13.760 -16.837 35.816 1.00 0.00 C +ATOM 3131 O SER H 171 13.216 -17.463 34.886 1.00 0.00 O +ATOM 3132 CB SER H 171 11.972 -15.110 36.239 1.00 0.00 C +ATOM 3133 OG SER H 171 12.697 -14.337 35.241 1.00 0.00 O +ATOM 3134 H SER H 171 14.157 -14.879 37.726 1.00 0.00 H +ATOM 3135 HA SER H 171 12.329 -16.858 37.264 1.00 0.00 H +ATOM 3136 HB2 SER H 171 11.203 -15.537 35.831 1.00 0.00 H +ATOM 3137 HB3 SER H 171 11.635 -14.521 36.932 1.00 0.00 H +ATOM 3138 HG SER H 171 12.172 -14.110 34.626 1.00 0.00 H +ATOM 3139 N THR H 172 15.081 -16.713 35.940 1.00 0.00 N +ATOM 3140 CA THR H 172 15.943 -17.316 34.904 1.00 0.00 C +ATOM 3141 C THR H 172 17.270 -17.793 35.504 1.00 0.00 C +ATOM 3142 O THR H 172 17.676 -17.282 36.616 1.00 0.00 O +ATOM 3143 CB THR H 172 16.173 -16.132 33.852 1.00 0.00 C +ATOM 3144 OG1 THR H 172 16.998 -16.562 32.734 1.00 0.00 O +ATOM 3145 CG2 THR H 172 16.738 -14.854 34.509 1.00 0.00 C +ATOM 3146 H THR H 172 15.488 -16.307 36.579 1.00 0.00 H +ATOM 3147 HA THR H 172 15.544 -18.100 34.496 1.00 0.00 H +ATOM 3148 HB THR H 172 15.298 -15.902 33.504 1.00 0.00 H +ATOM 3149 HG1 THR H 172 16.902 -17.388 32.616 1.00 0.00 H +ATOM 3150 HG21 THR H 172 16.859 -14.169 33.833 1.00 0.00 H +ATOM 3151 HG22 THR H 172 16.118 -14.536 35.184 1.00 0.00 H +ATOM 3152 HG23 THR H 172 17.592 -15.053 34.923 1.00 0.00 H +ATOM 3153 N ARG H 173 17.996 -18.504 34.691 1.00 0.00 N +ATOM 3154 CA ARG H 173 19.381 -18.897 34.989 1.00 0.00 C +ATOM 3155 C ARG H 173 20.398 -17.941 34.408 1.00 0.00 C +ATOM 3156 O ARG H 173 21.576 -18.171 34.767 1.00 0.00 O +ATOM 3157 CB ARG H 173 19.802 -20.295 34.481 1.00 0.00 C +ATOM 3158 CG ARG H 173 18.915 -21.406 35.070 1.00 0.00 C +ATOM 3159 CD ARG H 173 19.087 -22.717 34.350 1.00 0.00 C +ATOM 3160 NE ARG H 173 20.228 -23.517 34.741 1.00 0.00 N +ATOM 3161 CZ ARG H 173 20.231 -24.880 34.690 1.00 0.00 C +ATOM 3162 NH1 ARG H 173 19.171 -25.569 34.285 1.00 0.00 N +ATOM 3163 NH2 ARG H 173 21.327 -25.505 35.147 1.00 0.00 N +ATOM 3164 H ARG H 173 17.712 -18.788 33.931 1.00 0.00 H +ATOM 3165 HA ARG H 173 19.378 -18.892 35.959 1.00 0.00 H +ATOM 3166 HB2 ARG H 173 19.749 -20.317 33.513 1.00 0.00 H +ATOM 3167 HB3 ARG H 173 20.728 -20.460 34.718 1.00 0.00 H +ATOM 3168 HG2 ARG H 173 19.129 -21.524 36.009 1.00 0.00 H +ATOM 3169 HG3 ARG H 173 17.985 -21.133 35.023 1.00 0.00 H +ATOM 3170 HD2 ARG H 173 18.284 -23.245 34.483 1.00 0.00 H +ATOM 3171 HD3 ARG H 173 19.153 -22.536 33.399 1.00 0.00 H +ATOM 3172 HE ARG H 173 20.936 -23.115 35.018 1.00 0.00 H +ATOM 3173 HH11 ARG H 173 18.456 -25.156 34.045 1.00 0.00 H +ATOM 3174 HH12 ARG H 173 19.200 -26.428 34.262 1.00 0.00 H +ATOM 3175 HH21 ARG H 173 21.987 -25.047 35.454 1.00 0.00 H +ATOM 3176 HH22 ARG H 173 21.370 -26.364 35.133 1.00 0.00 H +ATOM 3177 N ILE H 174 20.082 -17.086 33.443 1.00 0.00 N +ATOM 3178 CA ILE H 174 21.011 -16.078 32.851 1.00 0.00 C +ATOM 3179 C ILE H 174 21.408 -15.022 33.915 1.00 0.00 C +ATOM 3180 O ILE H 174 20.601 -14.591 34.740 1.00 0.00 O +ATOM 3181 CB ILE H 174 20.283 -15.293 31.642 1.00 0.00 C +ATOM 3182 CG1 ILE H 174 19.607 -16.417 30.772 1.00 0.00 C +ATOM 3183 CG2 ILE H 174 21.185 -14.473 30.698 1.00 0.00 C +ATOM 3184 CD1 ILE H 174 20.779 -17.202 30.107 1.00 0.00 C +ATOM 3185 H ILE H 174 19.298 -17.062 33.091 1.00 0.00 H +ATOM 3186 HA ILE H 174 21.795 -16.550 32.530 1.00 0.00 H +ATOM 3187 HB ILE H 174 19.691 -14.641 32.048 1.00 0.00 H +ATOM 3188 HG12 ILE H 174 19.063 -17.003 31.322 1.00 0.00 H +ATOM 3189 HG13 ILE H 174 19.021 -16.033 30.101 1.00 0.00 H +ATOM 3190 HG21 ILE H 174 20.640 -14.049 30.016 1.00 0.00 H +ATOM 3191 HG22 ILE H 174 21.652 -13.792 31.207 1.00 0.00 H +ATOM 3192 HG23 ILE H 174 21.831 -15.061 30.276 1.00 0.00 H +ATOM 3193 HD11 ILE H 174 20.420 -17.913 29.554 1.00 0.00 H +ATOM 3194 HD12 ILE H 174 21.302 -16.598 29.557 1.00 0.00 H +ATOM 3195 HD13 ILE H 174 21.345 -17.583 30.796 1.00 0.00 H +ATOM 3196 N ARG H 175 22.660 -14.602 33.846 1.00 0.00 N +ATOM 3197 CA ARG H 175 23.096 -13.519 34.805 1.00 0.00 C +ATOM 3198 C ARG H 175 22.597 -12.155 34.320 1.00 0.00 C +ATOM 3199 O ARG H 175 22.913 -11.689 33.190 1.00 0.00 O +ATOM 3200 CB ARG H 175 24.627 -13.581 34.850 1.00 0.00 C +ATOM 3201 CG ARG H 175 25.220 -12.394 35.586 1.00 0.00 C +ATOM 3202 CD ARG H 175 26.680 -12.589 35.858 1.00 0.00 C +ATOM 3203 NE ARG H 175 27.370 -12.432 34.543 1.00 0.00 N +ATOM 3204 CZ ARG H 175 27.627 -11.156 34.224 1.00 0.00 C +ATOM 3205 NH1 ARG H 175 27.562 -10.260 35.182 1.00 0.00 N +ATOM 3206 NH2 ARG H 175 28.082 -10.842 33.063 1.00 0.00 N +ATOM 3207 H ARG H 175 23.259 -14.890 33.300 1.00 0.00 H +ATOM 3208 HA ARG H 175 22.726 -13.647 35.692 1.00 0.00 H +ATOM 3209 HB2 ARG H 175 24.904 -14.402 35.285 1.00 0.00 H +ATOM 3210 HB3 ARG H 175 24.976 -13.607 33.945 1.00 0.00 H +ATOM 3211 HG2 ARG H 175 25.093 -11.589 35.060 1.00 0.00 H +ATOM 3212 HG3 ARG H 175 24.749 -12.263 36.424 1.00 0.00 H +ATOM 3213 HD2 ARG H 175 27.003 -11.937 36.500 1.00 0.00 H +ATOM 3214 HD3 ARG H 175 26.848 -13.466 36.236 1.00 0.00 H +ATOM 3215 HE ARG H 175 27.582 -13.096 34.039 1.00 0.00 H +ATOM 3216 HH11 ARG H 175 27.360 -10.500 35.983 1.00 0.00 H +ATOM 3217 HH12 ARG H 175 27.722 -9.433 35.009 1.00 0.00 H +ATOM 3218 HH21 ARG H 175 28.226 -11.455 32.477 1.00 0.00 H +ATOM 3219 HH22 ARG H 175 28.242 -10.019 32.872 1.00 0.00 H +ATOM 3220 N ILE H 176 21.768 -11.477 35.067 1.00 0.00 N +ATOM 3221 CA ILE H 176 21.201 -10.123 34.803 1.00 0.00 C +ATOM 3222 C ILE H 176 22.177 -9.032 35.285 1.00 0.00 C +ATOM 3223 O ILE H 176 22.587 -9.068 36.464 1.00 0.00 O +ATOM 3224 CB ILE H 176 19.800 -10.015 35.493 1.00 0.00 C +ATOM 3225 CG1 ILE H 176 18.969 -11.307 35.148 1.00 0.00 C +ATOM 3226 CG2 ILE H 176 18.885 -8.825 35.111 1.00 0.00 C +ATOM 3227 CD1 ILE H 176 18.826 -11.307 33.576 1.00 0.00 C +ATOM 3228 H ILE H 176 21.481 -11.799 35.811 1.00 0.00 H +ATOM 3229 HA ILE H 176 21.080 -9.989 33.850 1.00 0.00 H +ATOM 3230 HB ILE H 176 20.030 -9.890 36.427 1.00 0.00 H +ATOM 3231 HG12 ILE H 176 19.422 -12.107 35.458 1.00 0.00 H +ATOM 3232 HG13 ILE H 176 18.100 -11.289 35.578 1.00 0.00 H +ATOM 3233 HG21 ILE H 176 18.055 -8.882 35.610 1.00 0.00 H +ATOM 3234 HG22 ILE H 176 19.333 -7.991 35.323 1.00 0.00 H +ATOM 3235 HG23 ILE H 176 18.694 -8.856 34.161 1.00 0.00 H +ATOM 3236 HD11 ILE H 176 18.319 -12.085 33.297 1.00 0.00 H +ATOM 3237 HD12 ILE H 176 18.364 -10.502 33.293 1.00 0.00 H +ATOM 3238 HD13 ILE H 176 19.707 -11.333 33.171 1.00 0.00 H +ATOM 3239 N THR H 177 22.381 -7.953 34.529 1.00 0.00 N +ATOM 3240 CA THR H 177 23.179 -6.785 34.908 1.00 0.00 C +ATOM 3241 C THR H 177 22.366 -5.500 35.073 1.00 0.00 C +ATOM 3242 O THR H 177 21.146 -5.463 34.822 1.00 0.00 O +ATOM 3243 CB THR H 177 24.267 -6.598 33.791 1.00 0.00 C +ATOM 3244 OG1 THR H 177 23.567 -5.909 32.656 1.00 0.00 O +ATOM 3245 CG2 THR H 177 24.828 -7.939 33.350 1.00 0.00 C +ATOM 3246 H THR H 177 22.041 -7.878 33.743 1.00 0.00 H +ATOM 3247 HA THR H 177 23.568 -6.949 35.781 1.00 0.00 H +ATOM 3248 HB THR H 177 25.022 -6.079 34.111 1.00 0.00 H +ATOM 3249 HG1 THR H 177 24.115 -5.428 32.239 1.00 0.00 H +ATOM 3250 HG21 THR H 177 25.497 -7.800 32.661 1.00 0.00 H +ATOM 3251 HG22 THR H 177 25.235 -8.385 34.109 1.00 0.00 H +ATOM 3252 HG23 THR H 177 24.111 -8.490 32.998 1.00 0.00 H +ATOM 3253 N ASP H 178 23.012 -4.452 35.567 1.00 0.00 N +ATOM 3254 CA ASP H 178 22.433 -3.110 35.715 1.00 0.00 C +ATOM 3255 C ASP H 178 22.062 -2.501 34.353 1.00 0.00 C +ATOM 3256 O ASP H 178 21.233 -1.597 34.346 1.00 0.00 O +ATOM 3257 CB ASP H 178 23.350 -2.100 36.453 1.00 0.00 C +ATOM 3258 CG ASP H 178 23.373 -2.505 37.941 1.00 0.00 C +ATOM 3259 OD1 ASP H 178 22.451 -3.228 38.385 1.00 0.00 O +ATOM 3260 OD2 ASP H 178 24.432 -2.249 38.579 1.00 0.00 O +ATOM 3261 H ASP H 178 23.828 -4.498 35.836 1.00 0.00 H +ATOM 3262 HA ASP H 178 21.642 -3.252 36.258 1.00 0.00 H +ATOM 3263 HB2 ASP H 178 24.245 -2.115 36.080 1.00 0.00 H +ATOM 3264 HB3 ASP H 178 23.015 -1.195 36.350 1.00 0.00 H +ATOM 3265 N ASN H 179 22.635 -2.982 33.265 1.00 0.00 N +ATOM 3266 CA ASN H 179 22.276 -2.526 31.906 1.00 0.00 C +ATOM 3267 C ASN H 179 20.978 -3.146 31.410 1.00 0.00 C +ATOM 3268 O ASN H 179 20.753 -2.901 30.220 1.00 0.00 O +ATOM 3269 CB ASN H 179 23.437 -2.785 30.951 1.00 0.00 C +ATOM 3270 CG ASN H 179 24.703 -2.158 31.487 1.00 0.00 C +ATOM 3271 OD1 ASN H 179 24.604 -0.965 31.880 1.00 0.00 O +ATOM 3272 ND2 ASN H 179 25.814 -2.892 31.581 1.00 0.00 N +ATOM 3273 H ASN H 179 23.248 -3.585 33.280 1.00 0.00 H +ATOM 3274 HA ASN H 179 22.113 -1.570 31.941 1.00 0.00 H +ATOM 3275 HB2 ASN H 179 23.564 -3.740 30.837 1.00 0.00 H +ATOM 3276 HB3 ASN H 179 23.233 -2.420 30.076 1.00 0.00 H +ATOM 3277 HD21 ASN H 179 26.524 -2.554 31.928 1.00 0.00 H +ATOM 3278 HD22 ASN H 179 25.819 -3.703 31.294 1.00 0.00 H +ATOM 3279 N MET H 180 20.175 -3.817 32.185 1.00 0.00 N +ATOM 3280 CA MET H 180 18.929 -4.434 31.754 1.00 0.00 C +ATOM 3281 C MET H 180 17.779 -4.185 32.727 1.00 0.00 C +ATOM 3282 O MET H 180 18.114 -3.834 33.869 1.00 0.00 O +ATOM 3283 CB MET H 180 19.008 -5.999 31.658 1.00 0.00 C +ATOM 3284 CG MET H 180 20.172 -6.540 30.936 1.00 0.00 C +ATOM 3285 SD MET H 180 20.259 -8.392 31.270 1.00 0.00 S +ATOM 3286 CE MET H 180 21.850 -8.629 30.426 1.00 0.00 C +ATOM 3287 H MET H 180 20.338 -3.939 33.021 1.00 0.00 H +ATOM 3288 HA MET H 180 18.777 -4.027 30.887 1.00 0.00 H +ATOM 3289 HB2 MET H 180 19.010 -6.361 32.558 1.00 0.00 H +ATOM 3290 HB3 MET H 180 18.202 -6.320 31.224 1.00 0.00 H +ATOM 3291 HG2 MET H 180 20.089 -6.371 29.984 1.00 0.00 H +ATOM 3292 HG3 MET H 180 20.987 -6.104 31.231 1.00 0.00 H +ATOM 3293 HE1 MET H 180 22.107 -9.563 30.475 1.00 0.00 H +ATOM 3294 HE2 MET H 180 21.766 -8.366 29.496 1.00 0.00 H +ATOM 3295 HE3 MET H 180 22.529 -8.085 30.855 1.00 0.00 H +ATOM 3296 N PHE H 181 16.551 -4.340 32.298 1.00 0.00 N +ATOM 3297 CA PHE H 181 15.370 -4.279 33.145 1.00 0.00 C +ATOM 3298 C PHE H 181 14.408 -5.344 32.539 1.00 0.00 C +ATOM 3299 O PHE H 181 14.657 -5.676 31.373 1.00 0.00 O +ATOM 3300 CB PHE H 181 14.751 -2.916 33.438 1.00 0.00 C +ATOM 3301 CG PHE H 181 14.102 -2.183 32.293 1.00 0.00 C +ATOM 3302 CD1 PHE H 181 12.764 -2.431 31.973 1.00 0.00 C +ATOM 3303 CD2 PHE H 181 14.835 -1.296 31.500 1.00 0.00 C +ATOM 3304 CE1 PHE H 181 12.162 -1.841 30.861 1.00 0.00 C +ATOM 3305 CE2 PHE H 181 14.268 -0.657 30.405 1.00 0.00 C +ATOM 3306 CZ PHE H 181 12.948 -0.930 30.098 1.00 0.00 C +ATOM 3307 H PHE H 181 16.366 -4.490 31.472 1.00 0.00 H +ATOM 3308 HA PHE H 181 15.619 -4.477 34.062 1.00 0.00 H +ATOM 3309 HB2 PHE H 181 14.085 -3.034 34.133 1.00 0.00 H +ATOM 3310 HB3 PHE H 181 15.445 -2.345 33.803 1.00 0.00 H +ATOM 3311 HD1 PHE H 181 12.265 -3.001 32.512 1.00 0.00 H +ATOM 3312 HD2 PHE H 181 15.725 -1.129 31.711 1.00 0.00 H +ATOM 3313 HE1 PHE H 181 11.283 -2.035 30.627 1.00 0.00 H +ATOM 3314 HE2 PHE H 181 14.764 -0.061 29.891 1.00 0.00 H +ATOM 3315 HZ PHE H 181 12.560 -0.504 29.368 1.00 0.00 H +ATOM 3316 N CYS H 182 13.478 -5.893 33.283 1.00 0.00 N +ATOM 3317 CA CYS H 182 12.515 -6.878 32.747 1.00 0.00 C +ATOM 3318 C CYS H 182 11.110 -6.340 32.934 1.00 0.00 C +ATOM 3319 O CYS H 182 10.874 -5.479 33.850 1.00 0.00 O +ATOM 3320 CB CYS H 182 12.716 -8.294 33.325 1.00 0.00 C +ATOM 3321 SG CYS H 182 11.775 -8.732 34.825 1.00 0.00 S +ATOM 3322 H CYS H 182 13.371 -5.717 34.118 1.00 0.00 H +ATOM 3323 HA CYS H 182 12.675 -6.992 31.797 1.00 0.00 H +ATOM 3324 HB2 CYS H 182 12.491 -8.935 32.633 1.00 0.00 H +ATOM 3325 HB3 CYS H 182 13.660 -8.407 33.520 1.00 0.00 H +ATOM 3326 N ALA H 183 10.195 -6.748 32.025 1.00 0.00 N +ATOM 3327 CA ALA H 183 8.793 -6.281 32.105 1.00 0.00 C +ATOM 3328 C ALA H 183 7.809 -7.394 31.725 1.00 0.00 C +ATOM 3329 O ALA H 183 8.127 -8.251 30.905 1.00 0.00 O +ATOM 3330 CB ALA H 183 8.634 -5.063 31.137 1.00 0.00 C +ATOM 3331 H ALA H 183 10.362 -7.281 31.371 1.00 0.00 H +ATOM 3332 HA ALA H 183 8.591 -6.021 33.017 1.00 0.00 H +ATOM 3333 HB1 ALA H 183 7.721 -4.739 31.172 1.00 0.00 H +ATOM 3334 HB2 ALA H 183 9.239 -4.354 31.406 1.00 0.00 H +ATOM 3335 HB3 ALA H 183 8.844 -5.340 30.231 1.00 0.00 H +ATOM 3336 N GLY H 184 6.580 -7.350 32.206 1.00 0.00 N +ATOM 3337 CA GLY H 184 5.536 -8.338 31.962 1.00 0.00 C +ATOM 3338 C GLY H 184 4.673 -8.513 33.183 1.00 0.00 C +ATOM 3339 O GLY H 184 4.989 -8.067 34.308 1.00 0.00 O +ATOM 3340 H GLY H 184 6.314 -6.708 32.713 1.00 0.00 H +ATOM 3341 HA2 GLY H 184 4.989 -8.059 31.211 1.00 0.00 H +ATOM 3342 HA3 GLY H 184 5.938 -9.187 31.720 1.00 0.00 H +ATOM 3343 N TYR H 184A 3.503 -9.106 32.964 1.00 0.00 N +ATOM 3344 CA TYR H 184A 2.608 -9.413 34.120 1.00 0.00 C +ATOM 3345 C TYR H 184A 3.096 -10.716 34.813 1.00 0.00 C +ATOM 3346 O TYR H 184A 3.900 -11.502 34.233 1.00 0.00 O +ATOM 3347 CB TYR H 184A 1.206 -9.616 33.551 1.00 0.00 C +ATOM 3348 CG TYR H 184A 0.628 -8.364 32.940 1.00 0.00 C +ATOM 3349 CD1 TYR H 184A 0.055 -7.437 33.827 1.00 0.00 C +ATOM 3350 CD2 TYR H 184A 0.691 -8.066 31.560 1.00 0.00 C +ATOM 3351 CE1 TYR H 184A -0.468 -6.222 33.370 1.00 0.00 C +ATOM 3352 CE2 TYR H 184A 0.093 -6.896 31.095 1.00 0.00 C +ATOM 3353 CZ TYR H 184A -0.463 -5.992 32.009 1.00 0.00 C +ATOM 3354 OH TYR H 184A -0.997 -4.789 31.612 1.00 0.00 O +ATOM 3355 H TYR H 184A 3.203 -9.337 32.192 1.00 0.00 H +ATOM 3356 HA TYR H 184A 2.613 -8.697 34.775 1.00 0.00 H +ATOM 3357 HB2 TYR H 184A 1.234 -10.314 32.878 1.00 0.00 H +ATOM 3358 HB3 TYR H 184A 0.618 -9.926 34.257 1.00 0.00 H +ATOM 3359 HD1 TYR H 184A 0.023 -7.635 34.735 1.00 0.00 H +ATOM 3360 HD2 TYR H 184A 1.124 -8.641 30.972 1.00 0.00 H +ATOM 3361 HE1 TYR H 184A -0.807 -5.591 33.963 1.00 0.00 H +ATOM 3362 HE2 TYR H 184A 0.063 -6.717 30.183 1.00 0.00 H +ATOM 3363 HH TYR H 184A -1.015 -4.261 32.265 1.00 0.00 H +ATOM 3364 N LYS H 185 2.654 -10.888 36.019 1.00 0.00 N +ATOM 3365 CA LYS H 185 2.802 -12.079 36.850 1.00 0.00 C +ATOM 3366 C LYS H 185 1.695 -13.102 36.427 1.00 0.00 C +ATOM 3367 O LYS H 185 0.626 -12.677 35.926 1.00 0.00 O +ATOM 3368 CB LYS H 185 2.566 -11.748 38.320 1.00 0.00 C +ATOM 3369 CG LYS H 185 3.432 -10.600 38.790 1.00 0.00 C +ATOM 3370 CD LYS H 185 4.878 -10.793 38.475 1.00 0.00 C +ATOM 3371 CE LYS H 185 5.731 -9.833 39.314 1.00 0.00 C +ATOM 3372 NZ LYS H 185 4.819 -9.229 40.315 1.00 0.00 N +ATOM 3373 H LYS H 185 2.219 -10.267 36.425 1.00 0.00 H +ATOM 3374 HA LYS H 185 3.698 -12.432 36.734 1.00 0.00 H +ATOM 3375 HB2 LYS H 185 1.632 -11.523 38.454 1.00 0.00 H +ATOM 3376 HB3 LYS H 185 2.749 -12.532 38.861 1.00 0.00 H +ATOM 3377 HG2 LYS H 185 3.123 -9.778 38.377 1.00 0.00 H +ATOM 3378 HG3 LYS H 185 3.326 -10.493 39.748 1.00 0.00 H +ATOM 3379 HD2 LYS H 185 5.137 -11.710 38.657 1.00 0.00 H +ATOM 3380 HD3 LYS H 185 5.035 -10.636 37.531 1.00 0.00 H +ATOM 3381 HE2 LYS H 185 6.457 -10.306 39.749 1.00 0.00 H +ATOM 3382 HE3 LYS H 185 6.133 -9.149 38.755 1.00 0.00 H +ATOM 3383 HZ1 LYS H 185 5.261 -8.619 40.789 1.00 0.00 H +ATOM 3384 HZ2 LYS H 185 4.135 -8.842 39.898 1.00 0.00 H +ATOM 3385 HZ3 LYS H 185 4.514 -9.863 40.860 1.00 0.00 H +ATOM 3386 N PRO H 186 2.002 -14.389 36.628 1.00 0.00 N +ATOM 3387 CA PRO H 186 1.090 -15.502 36.256 1.00 0.00 C +ATOM 3388 C PRO H 186 -0.284 -15.295 36.892 1.00 0.00 C +ATOM 3389 O PRO H 186 -1.396 -15.522 36.410 1.00 0.00 O +ATOM 3390 CB PRO H 186 1.783 -16.786 36.667 1.00 0.00 C +ATOM 3391 CG PRO H 186 3.079 -16.390 37.290 1.00 0.00 C +ATOM 3392 CD PRO H 186 3.223 -14.901 37.256 1.00 0.00 C +ATOM 3393 HA PRO H 186 0.915 -15.540 35.303 1.00 0.00 H +ATOM 3394 HB2 PRO H 186 1.238 -17.287 37.294 1.00 0.00 H +ATOM 3395 HB3 PRO H 186 1.931 -17.359 35.899 1.00 0.00 H +ATOM 3396 HG2 PRO H 186 3.117 -16.706 38.206 1.00 0.00 H +ATOM 3397 HG3 PRO H 186 3.816 -16.806 36.816 1.00 0.00 H +ATOM 3398 HD2 PRO H 186 3.329 -14.542 38.151 1.00 0.00 H +ATOM 3399 HD3 PRO H 186 4.009 -14.640 36.751 1.00 0.00 H +ATOM 3400 N ASP H 186A -0.198 -14.660 38.007 1.00 0.00 N +ATOM 3401 CA ASP H 186A -1.110 -14.144 38.956 1.00 0.00 C +ATOM 3402 C ASP H 186A -2.028 -13.076 38.360 1.00 0.00 C +ATOM 3403 O ASP H 186A -3.248 -13.183 38.372 1.00 0.00 O +ATOM 3404 CB ASP H 186A -0.107 -13.392 39.922 1.00 0.00 C +ATOM 3405 CG ASP H 186A -0.806 -13.164 41.236 1.00 0.00 C +ATOM 3406 OD1 ASP H 186A -0.903 -14.217 41.925 1.00 0.00 O +ATOM 3407 OD2 ASP H 186A -1.249 -12.030 41.475 1.00 0.00 O +ATOM 3408 H ASP H 186A 0.595 -14.482 38.287 1.00 0.00 H +ATOM 3409 HA ASP H 186A -1.683 -14.827 39.337 1.00 0.00 H +ATOM 3410 HB2 ASP H 186A 0.697 -13.919 40.053 1.00 0.00 H +ATOM 3411 HB3 ASP H 186A 0.168 -12.547 39.533 1.00 0.00 H +ATOM 3412 N GLU H 186B -1.360 -12.028 37.854 1.00 0.00 N +ATOM 3413 CA GLU H 186B -2.062 -10.823 37.404 1.00 0.00 C +ATOM 3414 C GLU H 186B -3.104 -11.065 36.370 1.00 0.00 C +ATOM 3415 O GLU H 186B -3.993 -10.200 36.131 1.00 0.00 O +ATOM 3416 CB GLU H 186B -1.099 -9.718 37.001 1.00 0.00 C +ATOM 3417 CG GLU H 186B -0.108 -9.381 38.113 1.00 0.00 C +ATOM 3418 CD GLU H 186B 0.975 -8.420 37.745 1.00 0.00 C +ATOM 3419 OE1 GLU H 186B 1.649 -8.798 36.771 1.00 0.00 O +ATOM 3420 OE2 GLU H 186B 1.217 -7.407 38.382 1.00 0.00 O +ATOM 3421 H GLU H 186B -0.505 -11.998 37.765 1.00 0.00 H +ATOM 3422 HA GLU H 186B -2.553 -10.516 38.182 1.00 0.00 H +ATOM 3423 HB2 GLU H 186B -0.612 -9.990 36.207 1.00 0.00 H +ATOM 3424 HB3 GLU H 186B -1.602 -8.923 36.767 1.00 0.00 H +ATOM 3425 HG2 GLU H 186B -0.601 -9.015 38.864 1.00 0.00 H +ATOM 3426 HG3 GLU H 186B 0.303 -10.205 38.418 1.00 0.00 H +ATOM 3427 N GLY H 186C -3.073 -12.268 35.789 1.00 0.00 N +ATOM 3428 CA GLY H 186C -4.144 -12.559 34.827 1.00 0.00 C +ATOM 3429 C GLY H 186C -4.372 -11.562 33.712 1.00 0.00 C +ATOM 3430 O GLY H 186C -5.563 -11.341 33.306 1.00 0.00 O +ATOM 3431 H GLY H 186C -2.491 -12.887 35.921 1.00 0.00 H +ATOM 3432 HA2 GLY H 186C -3.958 -13.421 34.424 1.00 0.00 H +ATOM 3433 HA3 GLY H 186C -4.974 -12.650 35.321 1.00 0.00 H +ATOM 3434 N LYS H 186D -3.322 -10.883 33.256 1.00 0.00 N +ATOM 3435 CA LYS H 186D -3.338 -10.103 31.986 1.00 0.00 C +ATOM 3436 C LYS H 186D -2.059 -10.666 31.341 1.00 0.00 C +ATOM 3437 O LYS H 186D -1.217 -11.161 32.147 1.00 0.00 O +ATOM 3438 CB LYS H 186D -3.520 -8.629 32.168 1.00 0.00 C +ATOM 3439 H LYS H 186D -2.568 -10.853 33.668 1.00 0.00 H +ATOM 3440 HA LYS H 186D -4.102 -10.205 31.397 1.00 0.00 H +ATOM 3441 N ARG H 187 -1.886 -10.810 30.080 1.00 0.00 N +ATOM 3442 CA ARG H 187 -0.718 -11.339 29.375 1.00 0.00 C +ATOM 3443 C ARG H 187 -0.106 -10.363 28.358 1.00 0.00 C +ATOM 3444 O ARG H 187 -0.562 -9.219 28.181 1.00 0.00 O +ATOM 3445 CB ARG H 187 -1.229 -12.571 28.556 1.00 0.00 C +ATOM 3446 CG ARG H 187 -1.771 -13.698 29.419 1.00 0.00 C +ATOM 3447 CD ARG H 187 -2.013 -14.937 28.591 1.00 0.00 C +ATOM 3448 NE ARG H 187 -0.665 -15.535 28.313 1.00 0.00 N +ATOM 3449 CZ ARG H 187 -0.090 -16.258 29.335 1.00 0.00 C +ATOM 3450 NH1 ARG H 187 -0.739 -16.310 30.502 1.00 0.00 N +ATOM 3451 NH2 ARG H 187 1.111 -16.791 29.155 1.00 0.00 N +ATOM 3452 H ARG H 187 -2.504 -10.582 29.527 1.00 0.00 H +ATOM 3453 HA ARG H 187 -0.036 -11.536 30.036 1.00 0.00 H +ATOM 3454 HB2 ARG H 187 -1.925 -12.278 27.947 1.00 0.00 H +ATOM 3455 HB3 ARG H 187 -0.501 -12.912 28.013 1.00 0.00 H +ATOM 3456 HG2 ARG H 187 -1.143 -13.897 30.131 1.00 0.00 H +ATOM 3457 HG3 ARG H 187 -2.599 -13.419 29.841 1.00 0.00 H +ATOM 3458 HD2 ARG H 187 -2.578 -15.566 29.067 1.00 0.00 H +ATOM 3459 HD3 ARG H 187 -2.470 -14.716 27.764 1.00 0.00 H +ATOM 3460 HE ARG H 187 -0.272 -15.432 27.555 1.00 0.00 H +ATOM 3461 HH11 ARG H 187 -1.489 -15.900 30.595 1.00 0.00 H +ATOM 3462 HH12 ARG H 187 -0.406 -16.753 31.160 1.00 0.00 H +ATOM 3463 HH21 ARG H 187 1.521 -16.683 28.407 1.00 0.00 H +ATOM 3464 HH22 ARG H 187 1.479 -17.244 29.786 1.00 0.00 H +ATOM 3465 N GLY H 188 0.898 -10.767 27.633 1.00 0.00 N +ATOM 3466 CA GLY H 188 1.516 -10.087 26.498 1.00 0.00 C +ATOM 3467 C GLY H 188 3.013 -10.071 26.615 1.00 0.00 C +ATOM 3468 O GLY H 188 3.483 -10.040 27.760 1.00 0.00 O +ATOM 3469 H GLY H 188 1.283 -11.518 27.797 1.00 0.00 H +ATOM 3470 HA2 GLY H 188 1.259 -10.531 25.675 1.00 0.00 H +ATOM 3471 HA3 GLY H 188 1.185 -9.177 26.445 1.00 0.00 H +ATOM 3472 N ASP H 189 3.740 -9.948 25.559 1.00 0.00 N +ATOM 3473 CA ASP H 189 5.223 -9.976 25.533 1.00 0.00 C +ATOM 3474 C ASP H 189 5.642 -9.646 24.093 1.00 0.00 C +ATOM 3475 O ASP H 189 4.831 -9.614 23.144 1.00 0.00 O +ATOM 3476 CB ASP H 189 5.601 -11.429 25.980 1.00 0.00 C +ATOM 3477 CG ASP H 189 7.059 -11.737 26.172 1.00 0.00 C +ATOM 3478 OD1 ASP H 189 7.771 -10.724 26.488 1.00 0.00 O +ATOM 3479 OD2 ASP H 189 7.599 -12.914 26.133 1.00 0.00 O +ATOM 3480 H ASP H 189 3.397 -9.838 24.778 1.00 0.00 H +ATOM 3481 HA ASP H 189 5.668 -9.340 26.115 1.00 0.00 H +ATOM 3482 HB2 ASP H 189 5.143 -11.614 26.815 1.00 0.00 H +ATOM 3483 HB3 ASP H 189 5.249 -12.047 25.320 1.00 0.00 H +ATOM 3484 N ALA H 190 6.919 -9.434 23.872 1.00 0.00 N +ATOM 3485 CA ALA H 190 7.614 -9.267 22.630 1.00 0.00 C +ATOM 3486 C ALA H 190 7.812 -10.731 22.095 1.00 0.00 C +ATOM 3487 O ALA H 190 7.752 -11.642 22.921 1.00 0.00 O +ATOM 3488 CB ALA H 190 8.986 -8.612 22.778 1.00 0.00 C +ATOM 3489 H ALA H 190 7.465 -9.378 24.534 1.00 0.00 H +ATOM 3490 HA ALA H 190 7.107 -8.684 22.044 1.00 0.00 H +ATOM 3491 HB1 ALA H 190 9.401 -8.529 21.905 1.00 0.00 H +ATOM 3492 HB2 ALA H 190 8.884 -7.732 23.172 1.00 0.00 H +ATOM 3493 HB3 ALA H 190 9.546 -9.159 23.351 1.00 0.00 H +ATOM 3494 N CYS H 191 8.119 -10.886 20.834 1.00 0.00 N +ATOM 3495 CA CYS H 191 8.304 -12.270 20.291 1.00 0.00 C +ATOM 3496 C CYS H 191 9.201 -12.112 19.100 1.00 0.00 C +ATOM 3497 O CYS H 191 9.547 -10.938 18.759 1.00 0.00 O +ATOM 3498 CB CYS H 191 7.037 -13.036 20.137 1.00 0.00 C +ATOM 3499 SG CYS H 191 7.255 -14.870 19.945 1.00 0.00 S +ATOM 3500 H CYS H 191 8.228 -10.248 20.268 1.00 0.00 H +ATOM 3501 HA CYS H 191 8.743 -12.870 20.915 1.00 0.00 H +ATOM 3502 HB2 CYS H 191 6.477 -12.869 20.911 1.00 0.00 H +ATOM 3503 HB3 CYS H 191 6.561 -12.697 19.363 1.00 0.00 H +ATOM 3504 N GLU H 192 9.686 -13.201 18.557 1.00 0.00 N +ATOM 3505 CA GLU H 192 10.825 -13.149 17.579 1.00 0.00 C +ATOM 3506 C GLU H 192 10.446 -12.264 16.440 1.00 0.00 C +ATOM 3507 O GLU H 192 9.278 -12.361 15.982 1.00 0.00 O +ATOM 3508 CB GLU H 192 11.329 -14.568 17.288 1.00 0.00 C +ATOM 3509 CG GLU H 192 12.087 -15.389 18.356 1.00 0.00 C +ATOM 3510 CD GLU H 192 11.502 -15.927 19.605 1.00 0.00 C +ATOM 3511 OE1 GLU H 192 10.277 -15.955 19.930 1.00 0.00 O +ATOM 3512 OE2 GLU H 192 12.298 -16.345 20.546 1.00 0.00 O +ATOM 3513 H GLU H 192 9.392 -13.993 18.721 1.00 0.00 H +ATOM 3514 HA GLU H 192 11.622 -12.722 17.931 1.00 0.00 H +ATOM 3515 HB2 GLU H 192 10.557 -15.093 17.024 1.00 0.00 H +ATOM 3516 HB3 GLU H 192 11.910 -14.508 16.513 1.00 0.00 H +ATOM 3517 HG2 GLU H 192 12.457 -16.154 17.887 1.00 0.00 H +ATOM 3518 HG3 GLU H 192 12.835 -14.836 18.632 1.00 0.00 H +ATOM 3519 N GLY H 193 11.327 -11.359 16.037 1.00 0.00 N +ATOM 3520 CA GLY H 193 11.094 -10.335 14.997 1.00 0.00 C +ATOM 3521 C GLY H 193 10.875 -8.940 15.596 1.00 0.00 C +ATOM 3522 O GLY H 193 10.968 -7.962 14.835 1.00 0.00 O +ATOM 3523 H GLY H 193 12.118 -11.314 16.372 1.00 0.00 H +ATOM 3524 HA2 GLY H 193 11.853 -10.311 14.394 1.00 0.00 H +ATOM 3525 HA3 GLY H 193 10.320 -10.584 14.469 1.00 0.00 H +ATOM 3526 N ASP H 194 10.520 -8.836 16.874 1.00 0.00 N +ATOM 3527 CA ASP H 194 10.370 -7.616 17.642 1.00 0.00 C +ATOM 3528 C ASP H 194 11.699 -6.994 18.098 1.00 0.00 C +ATOM 3529 O ASP H 194 11.724 -5.795 18.449 1.00 0.00 O +ATOM 3530 CB ASP H 194 9.535 -7.836 18.907 1.00 0.00 C +ATOM 3531 CG ASP H 194 8.094 -8.104 18.515 1.00 0.00 C +ATOM 3532 OD1 ASP H 194 7.735 -7.531 17.461 1.00 0.00 O +ATOM 3533 OD2 ASP H 194 7.349 -8.655 19.364 1.00 0.00 O +ATOM 3534 H ASP H 194 10.349 -9.534 17.346 1.00 0.00 H +ATOM 3535 HA ASP H 194 9.929 -7.011 17.025 1.00 0.00 H +ATOM 3536 HB2 ASP H 194 9.888 -8.584 19.414 1.00 0.00 H +ATOM 3537 HB3 ASP H 194 9.585 -7.055 19.480 1.00 0.00 H +ATOM 3538 N SER H 195 12.750 -7.780 18.300 1.00 0.00 N +ATOM 3539 CA SER H 195 14.063 -7.313 18.714 1.00 0.00 C +ATOM 3540 C SER H 195 14.454 -5.959 18.135 1.00 0.00 C +ATOM 3541 O SER H 195 14.148 -5.741 16.993 1.00 0.00 O +ATOM 3542 CB SER H 195 15.156 -8.278 18.146 1.00 0.00 C +ATOM 3543 OG SER H 195 15.268 -9.372 19.002 1.00 0.00 O +ATOM 3544 H SER H 195 12.715 -8.633 18.195 1.00 0.00 H +ATOM 3545 HA SER H 195 14.014 -7.267 19.682 1.00 0.00 H +ATOM 3546 HB2 SER H 195 14.915 -8.572 17.253 1.00 0.00 H +ATOM 3547 HB3 SER H 195 16.007 -7.818 18.074 1.00 0.00 H +ATOM 3548 HG SER H 195 15.539 -10.040 18.570 1.00 0.00 H +ATOM 3549 N GLY H 196 15.190 -5.189 18.882 1.00 0.00 N +ATOM 3550 CA GLY H 196 15.686 -3.867 18.494 1.00 0.00 C +ATOM 3551 C GLY H 196 14.618 -2.778 18.514 1.00 0.00 C +ATOM 3552 O GLY H 196 14.977 -1.601 18.369 1.00 0.00 O +ATOM 3553 H GLY H 196 15.437 -5.418 19.673 1.00 0.00 H +ATOM 3554 HA2 GLY H 196 16.406 -3.613 19.092 1.00 0.00 H +ATOM 3555 HA3 GLY H 196 16.064 -3.922 17.602 1.00 0.00 H +ATOM 3556 N GLY H 197 13.374 -3.101 18.729 1.00 0.00 N +ATOM 3557 CA GLY H 197 12.321 -2.118 18.896 1.00 0.00 C +ATOM 3558 C GLY H 197 12.402 -1.396 20.239 1.00 0.00 C +ATOM 3559 O GLY H 197 12.934 -1.854 21.266 1.00 0.00 O +ATOM 3560 H GLY H 197 13.101 -3.915 18.785 1.00 0.00 H +ATOM 3561 HA2 GLY H 197 12.374 -1.467 18.179 1.00 0.00 H +ATOM 3562 HA3 GLY H 197 11.459 -2.556 18.819 1.00 0.00 H +ATOM 3563 N PRO H 198 11.501 -0.354 20.346 1.00 0.00 N +ATOM 3564 CA PRO H 198 11.364 0.485 21.484 1.00 0.00 C +ATOM 3565 C PRO H 198 10.411 0.085 22.603 1.00 0.00 C +ATOM 3566 O PRO H 198 9.292 -0.296 22.254 1.00 0.00 O +ATOM 3567 CB PRO H 198 10.615 1.777 20.928 1.00 0.00 C +ATOM 3568 CG PRO H 198 10.199 1.513 19.528 1.00 0.00 C +ATOM 3569 CD PRO H 198 10.832 0.186 19.104 1.00 0.00 C +ATOM 3570 HA PRO H 198 12.259 0.523 21.856 1.00 0.00 H +ATOM 3571 HB2 PRO H 198 9.842 1.981 21.477 1.00 0.00 H +ATOM 3572 HB3 PRO H 198 11.201 2.549 20.966 1.00 0.00 H +ATOM 3573 HG2 PRO H 198 9.232 1.467 19.462 1.00 0.00 H +ATOM 3574 HG3 PRO H 198 10.489 2.231 18.944 1.00 0.00 H +ATOM 3575 HD2 PRO H 198 10.161 -0.431 18.772 1.00 0.00 H +ATOM 3576 HD3 PRO H 198 11.475 0.318 18.390 1.00 0.00 H +ATOM 3577 N PHE H 199 10.795 0.316 23.862 1.00 0.00 N +ATOM 3578 CA PHE H 199 9.924 0.238 25.063 1.00 0.00 C +ATOM 3579 C PHE H 199 9.729 1.770 25.466 1.00 0.00 C +ATOM 3580 O PHE H 199 10.731 2.445 25.666 1.00 0.00 O +ATOM 3581 CB PHE H 199 10.593 -0.575 26.184 1.00 0.00 C +ATOM 3582 CG PHE H 199 9.839 -0.608 27.472 1.00 0.00 C +ATOM 3583 CD1 PHE H 199 9.886 0.472 28.348 1.00 0.00 C +ATOM 3584 CD2 PHE H 199 8.943 -1.638 27.732 1.00 0.00 C +ATOM 3585 CE1 PHE H 199 9.169 0.490 29.578 1.00 0.00 C +ATOM 3586 CE2 PHE H 199 8.245 -1.713 28.925 1.00 0.00 C +ATOM 3587 CZ PHE H 199 8.298 -0.615 29.830 1.00 0.00 C +ATOM 3588 H PHE H 199 11.604 0.533 24.057 1.00 0.00 H +ATOM 3589 HA PHE H 199 9.082 -0.215 24.901 1.00 0.00 H +ATOM 3590 HB2 PHE H 199 10.719 -1.486 25.874 1.00 0.00 H +ATOM 3591 HB3 PHE H 199 11.475 -0.207 26.350 1.00 0.00 H +ATOM 3592 HD1 PHE H 199 10.405 1.210 28.122 1.00 0.00 H +ATOM 3593 HD2 PHE H 199 8.809 -2.295 27.087 1.00 0.00 H +ATOM 3594 HE1 PHE H 199 9.263 1.186 30.187 1.00 0.00 H +ATOM 3595 HE2 PHE H 199 7.748 -2.471 29.133 1.00 0.00 H +ATOM 3596 HZ PHE H 199 7.762 -0.617 30.590 1.00 0.00 H +ATOM 3597 N VAL H 200 8.526 2.324 25.349 1.00 0.00 N +ATOM 3598 CA VAL H 200 8.377 3.787 25.612 1.00 0.00 C +ATOM 3599 C VAL H 200 7.440 4.050 26.755 1.00 0.00 C +ATOM 3600 O VAL H 200 6.548 3.273 27.087 1.00 0.00 O +ATOM 3601 CB VAL H 200 8.069 4.623 24.333 1.00 0.00 C +ATOM 3602 CG1 VAL H 200 9.109 4.539 23.232 1.00 0.00 C +ATOM 3603 CG2 VAL H 200 6.663 4.307 23.775 1.00 0.00 C +ATOM 3604 H VAL H 200 7.805 1.909 25.130 1.00 0.00 H +ATOM 3605 HA VAL H 200 9.247 4.110 25.895 1.00 0.00 H +ATOM 3606 HB VAL H 200 8.100 5.542 24.641 1.00 0.00 H +ATOM 3607 HG11 VAL H 200 8.832 5.089 22.482 1.00 0.00 H +ATOM 3608 HG12 VAL H 200 9.962 4.857 23.567 1.00 0.00 H +ATOM 3609 HG13 VAL H 200 9.199 3.618 22.941 1.00 0.00 H +ATOM 3610 HG21 VAL H 200 6.502 4.841 22.982 1.00 0.00 H +ATOM 3611 HG22 VAL H 200 6.609 3.366 23.547 1.00 0.00 H +ATOM 3612 HG23 VAL H 200 5.994 4.515 24.446 1.00 0.00 H +ATOM 3613 N MET H 201 7.634 5.221 27.368 1.00 0.00 N +ATOM 3614 CA MET H 201 6.770 5.753 28.386 1.00 0.00 C +ATOM 3615 C MET H 201 6.413 7.261 28.018 1.00 0.00 C +ATOM 3616 O MET H 201 7.205 7.931 27.395 1.00 0.00 O +ATOM 3617 CB MET H 201 7.370 5.643 29.823 1.00 0.00 C +ATOM 3618 CG MET H 201 7.724 4.212 30.140 1.00 0.00 C +ATOM 3619 SD MET H 201 8.587 3.995 31.713 1.00 0.00 S +ATOM 3620 CE MET H 201 7.260 3.907 32.902 1.00 0.00 C +ATOM 3621 H MET H 201 8.299 5.735 27.186 1.00 0.00 H +ATOM 3622 HA MET H 201 5.962 5.216 28.406 1.00 0.00 H +ATOM 3623 HB2 MET H 201 8.161 6.200 29.893 1.00 0.00 H +ATOM 3624 HB3 MET H 201 6.731 5.975 30.473 1.00 0.00 H +ATOM 3625 HG2 MET H 201 6.911 3.683 30.153 1.00 0.00 H +ATOM 3626 HG3 MET H 201 8.279 3.861 29.426 1.00 0.00 H +ATOM 3627 HE1 MET H 201 7.629 3.789 33.791 1.00 0.00 H +ATOM 3628 HE2 MET H 201 6.744 4.728 32.873 1.00 0.00 H +ATOM 3629 HE3 MET H 201 6.684 3.156 32.689 1.00 0.00 H +ATOM 3630 N LYS H 202 5.226 7.611 28.517 1.00 0.00 N +ATOM 3631 CA LYS H 202 4.690 8.982 28.334 1.00 0.00 C +ATOM 3632 C LYS H 202 4.828 9.830 29.623 1.00 0.00 C +ATOM 3633 O LYS H 202 4.236 9.437 30.679 1.00 0.00 O +ATOM 3634 CB LYS H 202 3.238 9.006 27.891 1.00 0.00 C +ATOM 3635 CG LYS H 202 2.632 10.412 27.788 1.00 0.00 C +ATOM 3636 CD LYS H 202 1.674 10.620 26.660 1.00 0.00 C +ATOM 3637 CE LYS H 202 0.851 11.905 26.826 1.00 0.00 C +ATOM 3638 NZ LYS H 202 0.036 12.175 25.595 1.00 0.00 N +ATOM 3639 H LYS H 202 4.714 7.082 28.961 1.00 0.00 H +ATOM 3640 HA LYS H 202 5.230 9.367 27.626 1.00 0.00 H +ATOM 3641 HB2 LYS H 202 3.167 8.571 27.027 1.00 0.00 H +ATOM 3642 HB3 LYS H 202 2.712 8.483 28.516 1.00 0.00 H +ATOM 3643 HG2 LYS H 202 2.175 10.612 28.620 1.00 0.00 H +ATOM 3644 HG3 LYS H 202 3.355 11.053 27.700 1.00 0.00 H +ATOM 3645 HD2 LYS H 202 2.165 10.658 25.824 1.00 0.00 H +ATOM 3646 HD3 LYS H 202 1.075 9.859 26.603 1.00 0.00 H +ATOM 3647 HE2 LYS H 202 0.266 11.823 27.595 1.00 0.00 H +ATOM 3648 HE3 LYS H 202 1.443 12.654 26.998 1.00 0.00 H +ATOM 3649 HZ1 LYS H 202 0.021 13.050 25.435 1.00 0.00 H +ATOM 3650 HZ2 LYS H 202 0.398 11.753 24.900 1.00 0.00 H +ATOM 3651 HZ3 LYS H 202 -0.795 11.882 25.719 1.00 0.00 H +ATOM 3652 N SER H 203 5.772 10.742 29.657 1.00 0.00 N +ATOM 3653 CA SER H 203 5.946 11.591 30.875 1.00 0.00 C +ATOM 3654 C SER H 203 4.672 12.313 31.285 1.00 0.00 C +ATOM 3655 O SER H 203 4.024 13.040 30.495 1.00 0.00 O +ATOM 3656 CB SER H 203 7.083 12.592 30.600 1.00 0.00 C +ATOM 3657 OG SER H 203 7.040 13.611 31.640 1.00 0.00 O +ATOM 3658 H SER H 203 6.323 10.903 29.016 1.00 0.00 H +ATOM 3659 HA SER H 203 6.169 11.015 31.623 1.00 0.00 H +ATOM 3660 HB2 SER H 203 7.941 12.140 30.602 1.00 0.00 H +ATOM 3661 HB3 SER H 203 6.977 12.995 29.724 1.00 0.00 H +ATOM 3662 HG SER H 203 7.043 13.242 32.395 1.00 0.00 H +ATOM 3663 N PRO H 204 4.310 12.182 32.577 1.00 0.00 N +ATOM 3664 CA PRO H 204 3.133 12.882 33.138 1.00 0.00 C +ATOM 3665 C PRO H 204 3.422 14.412 33.408 1.00 0.00 C +ATOM 3666 O PRO H 204 2.458 15.179 33.672 1.00 0.00 O +ATOM 3667 CB PRO H 204 2.833 12.168 34.445 1.00 0.00 C +ATOM 3668 CG PRO H 204 3.997 11.305 34.729 1.00 0.00 C +ATOM 3669 CD PRO H 204 4.926 11.251 33.561 1.00 0.00 C +ATOM 3670 HA PRO H 204 2.389 12.858 32.516 1.00 0.00 H +ATOM 3671 HB2 PRO H 204 2.693 12.806 35.162 1.00 0.00 H +ATOM 3672 HB3 PRO H 204 2.022 11.641 34.372 1.00 0.00 H +ATOM 3673 HG2 PRO H 204 4.470 11.641 35.507 1.00 0.00 H +ATOM 3674 HG3 PRO H 204 3.694 10.410 34.946 1.00 0.00 H +ATOM 3675 HD2 PRO H 204 5.822 11.532 33.805 1.00 0.00 H +ATOM 3676 HD3 PRO H 204 4.998 10.352 33.204 1.00 0.00 H +ATOM 3677 N PHE H 204A 4.675 14.823 33.351 1.00 0.00 N +ATOM 3678 CA PHE H 204A 5.153 16.163 33.613 1.00 0.00 C +ATOM 3679 C PHE H 204A 5.135 17.108 32.404 1.00 0.00 C +ATOM 3680 O PHE H 204A 4.754 18.261 32.559 1.00 0.00 O +ATOM 3681 CB PHE H 204A 6.631 16.096 34.114 1.00 0.00 C +ATOM 3682 CG PHE H 204A 6.705 15.130 35.271 1.00 0.00 C +ATOM 3683 CD1 PHE H 204A 6.091 15.411 36.464 1.00 0.00 C +ATOM 3684 CD2 PHE H 204A 7.349 13.903 35.107 1.00 0.00 C +ATOM 3685 CE1 PHE H 204A 6.091 14.530 37.521 1.00 0.00 C +ATOM 3686 CE2 PHE H 204A 7.435 12.999 36.190 1.00 0.00 C +ATOM 3687 CZ PHE H 204A 6.783 13.322 37.405 1.00 0.00 C +ATOM 3688 H PHE H 204A 5.314 14.286 33.143 1.00 0.00 H +ATOM 3689 HA PHE H 204A 4.539 16.522 34.272 1.00 0.00 H +ATOM 3690 HB2 PHE H 204A 7.217 15.807 33.397 1.00 0.00 H +ATOM 3691 HB3 PHE H 204A 6.933 16.975 34.390 1.00 0.00 H +ATOM 3692 HD1 PHE H 204A 5.658 16.228 36.563 1.00 0.00 H +ATOM 3693 HD2 PHE H 204A 7.722 13.680 34.285 1.00 0.00 H +ATOM 3694 HE1 PHE H 204A 5.635 14.737 38.305 1.00 0.00 H +ATOM 3695 HE2 PHE H 204A 7.912 12.205 36.106 1.00 0.00 H +ATOM 3696 HZ PHE H 204A 6.815 12.732 38.123 1.00 0.00 H +ATOM 3697 N ASN H 204B 5.678 16.608 31.280 1.00 0.00 N +ATOM 3698 CA ASN H 204B 5.704 17.469 30.059 1.00 0.00 C +ATOM 3699 C ASN H 204B 4.891 16.911 28.908 1.00 0.00 C +ATOM 3700 O ASN H 204B 4.966 17.452 27.772 1.00 0.00 O +ATOM 3701 CB ASN H 204B 7.148 17.798 29.729 1.00 0.00 C +ATOM 3702 CG ASN H 204B 7.931 16.567 29.257 1.00 0.00 C +ATOM 3703 OD1 ASN H 204B 9.153 16.637 29.023 1.00 0.00 O +ATOM 3704 ND2 ASN H 204B 7.297 15.445 29.115 1.00 0.00 N +ATOM 3705 H ASN H 204B 6.019 15.823 31.195 1.00 0.00 H +ATOM 3706 HA ASN H 204B 5.247 18.305 30.243 1.00 0.00 H +ATOM 3707 HB2 ASN H 204B 7.173 18.479 29.039 1.00 0.00 H +ATOM 3708 HB3 ASN H 204B 7.580 18.173 30.513 1.00 0.00 H +ATOM 3709 HD21 ASN H 204B 7.720 14.742 28.858 1.00 0.00 H +ATOM 3710 HD22 ASN H 204B 6.454 15.404 29.278 1.00 0.00 H +ATOM 3711 N ASN H 205 4.245 15.731 29.101 1.00 0.00 N +ATOM 3712 CA ASN H 205 3.438 15.054 28.078 1.00 0.00 C +ATOM 3713 C ASN H 205 4.147 14.430 26.870 1.00 0.00 C +ATOM 3714 O ASN H 205 3.443 14.268 25.855 1.00 0.00 O +ATOM 3715 CB ASN H 205 2.665 16.287 27.428 1.00 0.00 C +ATOM 3716 CG ASN H 205 1.209 15.948 27.753 1.00 0.00 C +ATOM 3717 OD1 ASN H 205 0.961 15.911 28.995 1.00 0.00 O +ATOM 3718 ND2 ASN H 205 0.540 15.677 26.616 1.00 0.00 N +ATOM 3719 H ASN H 205 4.272 15.305 29.847 1.00 0.00 H +ATOM 3720 HA ASN H 205 2.974 14.325 28.518 1.00 0.00 H +ATOM 3721 HB2 ASN H 205 2.937 17.133 27.816 1.00 0.00 H +ATOM 3722 HB3 ASN H 205 2.819 16.351 26.473 1.00 0.00 H +ATOM 3723 HD21 ASN H 205 -0.274 15.401 26.651 1.00 0.00 H +ATOM 3724 HD22 ASN H 205 0.927 15.780 25.855 1.00 0.00 H +ATOM 3725 N ARG H 206 5.439 14.262 26.931 1.00 0.00 N +ATOM 3726 CA ARG H 206 6.221 13.730 25.840 1.00 0.00 C +ATOM 3727 C ARG H 206 6.482 12.209 26.004 1.00 0.00 C +ATOM 3728 O ARG H 206 6.579 11.767 27.164 1.00 0.00 O +ATOM 3729 CB ARG H 206 7.609 14.400 25.763 1.00 0.00 C +ATOM 3730 CG ARG H 206 7.498 15.899 25.719 1.00 0.00 C +ATOM 3731 CD ARG H 206 8.749 16.461 25.108 1.00 0.00 C +ATOM 3732 NE ARG H 206 8.579 17.928 25.034 1.00 0.00 N +ATOM 3733 CZ ARG H 206 9.112 18.583 24.007 1.00 0.00 C +ATOM 3734 NH1 ARG H 206 9.839 17.959 23.116 1.00 0.00 N +ATOM 3735 NH2 ARG H 206 9.021 19.935 23.932 1.00 0.00 N +ATOM 3736 H ARG H 206 5.906 14.458 27.626 1.00 0.00 H +ATOM 3737 HA ARG H 206 5.702 13.905 25.039 1.00 0.00 H +ATOM 3738 HB2 ARG H 206 8.139 14.136 26.531 1.00 0.00 H +ATOM 3739 HB3 ARG H 206 8.077 14.086 24.974 1.00 0.00 H +ATOM 3740 HG2 ARG H 206 6.723 16.163 25.199 1.00 0.00 H +ATOM 3741 HG3 ARG H 206 7.373 16.253 26.614 1.00 0.00 H +ATOM 3742 HD2 ARG H 206 9.524 16.233 25.644 1.00 0.00 H +ATOM 3743 HD3 ARG H 206 8.896 16.088 24.225 1.00 0.00 H +ATOM 3744 HE ARG H 206 8.143 18.350 25.644 1.00 0.00 H +ATOM 3745 HH11 ARG H 206 9.978 17.113 23.190 1.00 0.00 H +ATOM 3746 HH12 ARG H 206 10.178 18.394 22.456 1.00 0.00 H +ATOM 3747 HH21 ARG H 206 8.617 20.374 24.551 1.00 0.00 H +ATOM 3748 HH22 ARG H 206 9.368 20.353 23.265 1.00 0.00 H +ATOM 3749 N TRP H 207 6.795 11.586 24.855 1.00 0.00 N +ATOM 3750 CA TRP H 207 7.068 10.098 24.900 1.00 0.00 C +ATOM 3751 C TRP H 207 8.565 9.937 24.999 1.00 0.00 C +ATOM 3752 O TRP H 207 9.260 10.627 24.222 1.00 0.00 O +ATOM 3753 CB TRP H 207 6.497 9.345 23.676 1.00 0.00 C +ATOM 3754 CG TRP H 207 5.012 9.286 23.607 1.00 0.00 C +ATOM 3755 CD1 TRP H 207 4.161 10.229 23.084 1.00 0.00 C +ATOM 3756 CD2 TRP H 207 4.155 8.249 24.129 1.00 0.00 C +ATOM 3757 NE1 TRP H 207 2.863 9.889 23.352 1.00 0.00 N +ATOM 3758 CE2 TRP H 207 2.838 8.643 23.925 1.00 0.00 C +ATOM 3759 CE3 TRP H 207 4.418 7.043 24.743 1.00 0.00 C +ATOM 3760 CZ2 TRP H 207 1.748 7.893 24.328 1.00 0.00 C +ATOM 3761 CZ3 TRP H 207 3.330 6.249 25.135 1.00 0.00 C +ATOM 3762 CH2 TRP H 207 2.032 6.641 24.886 1.00 0.00 C +ATOM 3763 H TRP H 207 6.856 11.958 24.082 1.00 0.00 H +ATOM 3764 HA TRP H 207 6.620 9.704 25.665 1.00 0.00 H +ATOM 3765 HB2 TRP H 207 6.828 9.770 22.869 1.00 0.00 H +ATOM 3766 HB3 TRP H 207 6.843 8.439 23.681 1.00 0.00 H +ATOM 3767 HD1 TRP H 207 4.428 10.987 22.616 1.00 0.00 H +ATOM 3768 HE1 TRP H 207 2.174 10.377 23.188 1.00 0.00 H +ATOM 3769 HE3 TRP H 207 5.292 6.764 24.893 1.00 0.00 H +ATOM 3770 HZ2 TRP H 207 0.876 8.203 24.234 1.00 0.00 H +ATOM 3771 HZ3 TRP H 207 3.487 5.443 25.571 1.00 0.00 H +ATOM 3772 HH2 TRP H 207 1.333 6.064 25.092 1.00 0.00 H +ATOM 3773 N TYR H 208 9.023 9.150 25.904 1.00 0.00 N +ATOM 3774 CA TYR H 208 10.502 8.887 26.021 1.00 0.00 C +ATOM 3775 C TYR H 208 10.837 7.419 25.754 1.00 0.00 C +ATOM 3776 O TYR H 208 10.140 6.517 26.332 1.00 0.00 O +ATOM 3777 CB TYR H 208 10.861 9.252 27.499 1.00 0.00 C +ATOM 3778 CG TYR H 208 10.958 10.783 27.709 1.00 0.00 C +ATOM 3779 CD1 TYR H 208 12.139 11.466 27.482 1.00 0.00 C +ATOM 3780 CD2 TYR H 208 9.834 11.510 28.086 1.00 0.00 C +ATOM 3781 CE1 TYR H 208 12.259 12.828 27.710 1.00 0.00 C +ATOM 3782 CE2 TYR H 208 9.888 12.893 28.274 1.00 0.00 C +ATOM 3783 CZ TYR H 208 11.102 13.542 28.039 1.00 0.00 C +ATOM 3784 OH TYR H 208 11.147 14.911 28.269 1.00 0.00 O +ATOM 3785 H TYR H 208 8.536 8.737 26.480 1.00 0.00 H +ATOM 3786 HA TYR H 208 11.002 9.405 25.371 1.00 0.00 H +ATOM 3787 HB2 TYR H 208 10.188 8.886 28.094 1.00 0.00 H +ATOM 3788 HB3 TYR H 208 11.706 8.839 27.738 1.00 0.00 H +ATOM 3789 HD1 TYR H 208 12.877 10.996 27.166 1.00 0.00 H +ATOM 3790 HD2 TYR H 208 9.028 11.065 28.216 1.00 0.00 H +ATOM 3791 HE1 TYR H 208 13.083 13.254 27.646 1.00 0.00 H +ATOM 3792 HE2 TYR H 208 9.137 13.368 28.548 1.00 0.00 H +ATOM 3793 HH TYR H 208 10.682 15.308 27.693 1.00 0.00 H +ATOM 3794 N GLN H 209 11.934 7.097 25.159 1.00 0.00 N +ATOM 3795 CA GLN H 209 12.364 5.691 24.990 1.00 0.00 C +ATOM 3796 C GLN H 209 13.171 5.214 26.204 1.00 0.00 C +ATOM 3797 O GLN H 209 14.347 5.568 26.324 1.00 0.00 O +ATOM 3798 CB GLN H 209 13.126 5.520 23.655 1.00 0.00 C +ATOM 3799 CG GLN H 209 13.543 4.048 23.470 1.00 0.00 C +ATOM 3800 CD GLN H 209 14.063 3.680 22.141 1.00 0.00 C +ATOM 3801 OE1 GLN H 209 14.036 4.442 21.129 1.00 0.00 O +ATOM 3802 NE2 GLN H 209 14.451 2.400 22.001 1.00 0.00 N +ATOM 3803 H GLN H 209 12.480 7.672 24.826 1.00 0.00 H +ATOM 3804 HA GLN H 209 11.580 5.122 24.944 1.00 0.00 H +ATOM 3805 HB2 GLN H 209 12.564 5.800 22.915 1.00 0.00 H +ATOM 3806 HB3 GLN H 209 13.911 6.090 23.647 1.00 0.00 H +ATOM 3807 HG2 GLN H 209 14.221 3.838 24.131 1.00 0.00 H +ATOM 3808 HG3 GLN H 209 12.775 3.487 23.663 1.00 0.00 H +ATOM 3809 HE21 GLN H 209 14.471 1.879 22.685 1.00 0.00 H +ATOM 3810 HE22 GLN H 209 14.679 2.102 21.227 1.00 0.00 H +ATOM 3811 N MET H 210 12.640 4.382 27.075 1.00 0.00 N +ATOM 3812 CA MET H 210 13.316 3.827 28.210 1.00 0.00 C +ATOM 3813 C MET H 210 14.085 2.516 27.920 1.00 0.00 C +ATOM 3814 O MET H 210 15.090 2.298 28.602 1.00 0.00 O +ATOM 3815 CB MET H 210 12.366 3.614 29.392 1.00 0.00 C +ATOM 3816 CG MET H 210 11.381 4.745 29.541 1.00 0.00 C +ATOM 3817 SD MET H 210 12.353 6.243 29.874 1.00 0.00 S +ATOM 3818 CE MET H 210 12.768 5.967 31.619 1.00 0.00 C +ATOM 3819 H MET H 210 11.826 4.113 27.011 1.00 0.00 H +ATOM 3820 HA MET H 210 13.980 4.495 28.442 1.00 0.00 H +ATOM 3821 HB2 MET H 210 11.884 2.781 29.271 1.00 0.00 H +ATOM 3822 HB3 MET H 210 12.882 3.527 30.208 1.00 0.00 H +ATOM 3823 HG2 MET H 210 10.852 4.850 28.735 1.00 0.00 H +ATOM 3824 HG3 MET H 210 10.761 4.569 30.266 1.00 0.00 H +ATOM 3825 HE1 MET H 210 13.302 6.708 31.946 1.00 0.00 H +ATOM 3826 HE2 MET H 210 11.952 5.903 32.140 1.00 0.00 H +ATOM 3827 HE3 MET H 210 13.272 5.143 31.706 1.00 0.00 H +ATOM 3828 N GLY H 211 13.629 1.689 26.958 1.00 0.00 N +ATOM 3829 CA GLY H 211 14.269 0.392 26.714 1.00 0.00 C +ATOM 3830 C GLY H 211 14.258 -0.014 25.271 1.00 0.00 C +ATOM 3831 O GLY H 211 13.552 0.614 24.446 1.00 0.00 O +ATOM 3832 H GLY H 211 12.960 1.863 26.446 1.00 0.00 H +ATOM 3833 HA2 GLY H 211 15.187 0.428 27.026 1.00 0.00 H +ATOM 3834 HA3 GLY H 211 13.817 -0.288 27.238 1.00 0.00 H +ATOM 3835 N ILE H 212 15.046 -1.013 24.949 1.00 0.00 N +ATOM 3836 CA ILE H 212 15.134 -1.659 23.613 1.00 0.00 C +ATOM 3837 C ILE H 212 14.773 -3.166 23.770 1.00 0.00 C +ATOM 3838 O ILE H 212 15.239 -3.799 24.723 1.00 0.00 O +ATOM 3839 CB ILE H 212 16.540 -1.524 22.973 1.00 0.00 C +ATOM 3840 CG1 ILE H 212 17.023 -0.044 22.792 1.00 0.00 C +ATOM 3841 CG2 ILE H 212 16.690 -2.159 21.559 1.00 0.00 C +ATOM 3842 CD1 ILE H 212 18.578 -0.010 22.662 1.00 0.00 C +ATOM 3843 H ILE H 212 15.582 -1.368 25.520 1.00 0.00 H +ATOM 3844 HA ILE H 212 14.512 -1.209 23.020 1.00 0.00 H +ATOM 3845 HB ILE H 212 17.076 -2.003 23.624 1.00 0.00 H +ATOM 3846 HG12 ILE H 212 16.615 0.344 22.002 1.00 0.00 H +ATOM 3847 HG13 ILE H 212 16.741 0.492 23.550 1.00 0.00 H +ATOM 3848 HG21 ILE H 212 17.596 -2.027 21.239 1.00 0.00 H +ATOM 3849 HG22 ILE H 212 16.500 -3.109 21.609 1.00 0.00 H +ATOM 3850 HG23 ILE H 212 16.067 -1.737 20.947 1.00 0.00 H +ATOM 3851 HD11 ILE H 212 18.874 0.907 22.550 1.00 0.00 H +ATOM 3852 HD12 ILE H 212 18.978 -0.383 23.463 1.00 0.00 H +ATOM 3853 HD13 ILE H 212 18.850 -0.533 21.892 1.00 0.00 H +ATOM 3854 N VAL H 213 13.960 -3.731 22.905 1.00 0.00 N +ATOM 3855 CA VAL H 213 13.658 -5.188 22.928 1.00 0.00 C +ATOM 3856 C VAL H 213 14.956 -5.969 22.711 1.00 0.00 C +ATOM 3857 O VAL H 213 15.671 -5.891 21.698 1.00 0.00 O +ATOM 3858 CB VAL H 213 12.543 -5.522 21.924 1.00 0.00 C +ATOM 3859 CG1 VAL H 213 12.200 -7.056 22.044 1.00 0.00 C +ATOM 3860 CG2 VAL H 213 11.316 -4.656 22.067 1.00 0.00 C +ATOM 3861 H VAL H 213 13.557 -3.300 22.280 1.00 0.00 H +ATOM 3862 HA VAL H 213 13.310 -5.456 23.793 1.00 0.00 H +ATOM 3863 HB VAL H 213 12.873 -5.326 21.033 1.00 0.00 H +ATOM 3864 HG11 VAL H 213 11.497 -7.281 21.415 1.00 0.00 H +ATOM 3865 HG12 VAL H 213 12.991 -7.581 21.845 1.00 0.00 H +ATOM 3866 HG13 VAL H 213 11.901 -7.251 22.946 1.00 0.00 H +ATOM 3867 HG21 VAL H 213 10.656 -4.919 21.407 1.00 0.00 H +ATOM 3868 HG22 VAL H 213 10.945 -4.765 22.956 1.00 0.00 H +ATOM 3869 HG23 VAL H 213 11.558 -3.727 21.930 1.00 0.00 H +ATOM 3870 N SER H 214 15.255 -6.761 23.804 1.00 0.00 N +ATOM 3871 CA SER H 214 16.533 -7.525 23.777 1.00 0.00 C +ATOM 3872 C SER H 214 16.394 -9.038 23.739 1.00 0.00 C +ATOM 3873 O SER H 214 16.745 -9.630 22.689 1.00 0.00 O +ATOM 3874 CB SER H 214 17.448 -7.101 24.944 1.00 0.00 C +ATOM 3875 OG SER H 214 18.735 -7.616 24.721 1.00 0.00 O +ATOM 3876 H SER H 214 14.769 -6.857 24.507 1.00 0.00 H +ATOM 3877 HA SER H 214 16.937 -7.290 22.927 1.00 0.00 H +ATOM 3878 HB2 SER H 214 17.480 -6.134 25.011 1.00 0.00 H +ATOM 3879 HB3 SER H 214 17.095 -7.432 25.785 1.00 0.00 H +ATOM 3880 HG SER H 214 19.198 -7.046 24.314 1.00 0.00 H +ATOM 3881 N TRP H 215 15.811 -9.643 24.761 1.00 0.00 N +ATOM 3882 CA TRP H 215 15.667 -11.093 24.839 1.00 0.00 C +ATOM 3883 C TRP H 215 14.567 -11.601 25.724 1.00 0.00 C +ATOM 3884 O TRP H 215 13.981 -10.867 26.543 1.00 0.00 O +ATOM 3885 CB TRP H 215 17.026 -11.728 25.222 1.00 0.00 C +ATOM 3886 CG TRP H 215 17.542 -11.319 26.537 1.00 0.00 C +ATOM 3887 CD1 TRP H 215 18.454 -10.297 26.768 1.00 0.00 C +ATOM 3888 CD2 TRP H 215 17.412 -12.018 27.797 1.00 0.00 C +ATOM 3889 NE1 TRP H 215 18.780 -10.220 28.107 1.00 0.00 N +ATOM 3890 CE2 TRP H 215 18.260 -11.340 28.735 1.00 0.00 C +ATOM 3891 CE3 TRP H 215 16.760 -13.184 28.187 1.00 0.00 C +ATOM 3892 CZ2 TRP H 215 18.353 -11.748 30.061 1.00 0.00 C +ATOM 3893 CZ3 TRP H 215 16.908 -13.641 29.488 1.00 0.00 C +ATOM 3894 CH2 TRP H 215 17.698 -12.935 30.427 1.00 0.00 C +ATOM 3895 H TRP H 215 15.484 -9.223 25.436 1.00 0.00 H +ATOM 3896 HA TRP H 215 15.391 -11.370 23.951 1.00 0.00 H +ATOM 3897 HB2 TRP H 215 16.934 -12.694 25.210 1.00 0.00 H +ATOM 3898 HB3 TRP H 215 17.680 -11.497 24.544 1.00 0.00 H +ATOM 3899 HD1 TRP H 215 18.799 -9.739 26.109 1.00 0.00 H +ATOM 3900 HE1 TRP H 215 19.226 -9.589 28.484 1.00 0.00 H +ATOM 3901 HE3 TRP H 215 16.231 -13.652 27.582 1.00 0.00 H +ATOM 3902 HZ2 TRP H 215 18.833 -11.252 30.684 1.00 0.00 H +ATOM 3903 HZ3 TRP H 215 16.481 -14.425 29.748 1.00 0.00 H +ATOM 3904 HH2 TRP H 215 17.784 -13.260 31.294 1.00 0.00 H +ATOM 3905 N GLY H 216 14.300 -12.912 25.577 1.00 0.00 N +ATOM 3906 CA GLY H 216 13.217 -13.547 26.392 1.00 0.00 C +ATOM 3907 C GLY H 216 13.300 -15.088 26.172 1.00 0.00 C +ATOM 3908 O GLY H 216 13.932 -15.518 25.178 1.00 0.00 O +ATOM 3909 H GLY H 216 14.710 -13.440 25.036 1.00 0.00 H +ATOM 3910 HA2 GLY H 216 13.327 -13.331 27.331 1.00 0.00 H +ATOM 3911 HA3 GLY H 216 12.348 -13.211 26.123 1.00 0.00 H +ATOM 3912 N GLU H 217 12.728 -15.830 27.073 1.00 0.00 N +ATOM 3913 CA GLU H 217 12.807 -17.350 26.972 1.00 0.00 C +ATOM 3914 C GLU H 217 11.407 -17.853 26.705 1.00 0.00 C +ATOM 3915 O GLU H 217 10.502 -17.889 27.552 1.00 0.00 O +ATOM 3916 CB GLU H 217 13.432 -17.905 28.226 1.00 0.00 C +ATOM 3917 CG GLU H 217 14.876 -17.418 28.635 1.00 0.00 C +ATOM 3918 CD GLU H 217 15.144 -17.692 30.124 1.00 0.00 C +ATOM 3919 OE1 GLU H 217 14.336 -17.191 30.949 1.00 0.00 O +ATOM 3920 OE2 GLU H 217 16.083 -18.335 30.535 1.00 0.00 O +ATOM 3921 H GLU H 217 12.290 -15.530 27.750 1.00 0.00 H +ATOM 3922 HA GLU H 217 13.375 -17.648 26.244 1.00 0.00 H +ATOM 3923 HB2 GLU H 217 12.835 -17.707 28.964 1.00 0.00 H +ATOM 3924 HB3 GLU H 217 13.462 -18.870 28.137 1.00 0.00 H +ATOM 3925 HG2 GLU H 217 15.540 -17.872 28.094 1.00 0.00 H +ATOM 3926 HG3 GLU H 217 14.965 -16.469 28.456 1.00 0.00 H +ATOM 3927 N GLY H 219 11.247 -18.056 25.388 1.00 0.00 N +ATOM 3928 CA GLY H 219 9.874 -18.292 24.828 1.00 0.00 C +ATOM 3929 C GLY H 219 9.255 -16.845 24.666 1.00 0.00 C +ATOM 3930 O GLY H 219 9.948 -15.783 24.734 1.00 0.00 O +ATOM 3931 H GLY H 219 11.885 -18.064 24.811 1.00 0.00 H +ATOM 3932 HA2 GLY H 219 9.915 -18.755 23.977 1.00 0.00 H +ATOM 3933 HA3 GLY H 219 9.339 -18.840 25.424 1.00 0.00 H +ATOM 3934 N CYS H 220 7.967 -16.839 24.492 1.00 0.00 N +ATOM 3935 CA CYS H 220 7.183 -15.609 24.334 1.00 0.00 C +ATOM 3936 C CYS H 220 5.942 -15.798 25.221 1.00 0.00 C +ATOM 3937 O CYS H 220 5.275 -16.870 25.029 1.00 0.00 O +ATOM 3938 CB CYS H 220 6.765 -15.351 22.886 1.00 0.00 C +ATOM 3939 SG CYS H 220 8.075 -15.435 21.718 1.00 0.00 S +ATOM 3940 H CYS H 220 7.494 -17.556 24.459 1.00 0.00 H +ATOM 3941 HA CYS H 220 7.714 -14.838 24.589 1.00 0.00 H +ATOM 3942 HB2 CYS H 220 6.085 -15.997 22.638 1.00 0.00 H +ATOM 3943 HB3 CYS H 220 6.355 -14.473 22.832 1.00 0.00 H +ATOM 3944 N ASP H 221 5.683 -14.882 26.123 1.00 0.00 N +ATOM 3945 CA ASP H 221 4.451 -14.975 26.901 1.00 0.00 C +ATOM 3946 C ASP H 221 4.295 -16.277 27.714 1.00 0.00 C +ATOM 3947 O ASP H 221 3.134 -16.664 28.001 1.00 0.00 O +ATOM 3948 CB ASP H 221 3.243 -14.626 26.030 1.00 0.00 C +ATOM 3949 CG ASP H 221 2.062 -14.209 26.858 1.00 0.00 C +ATOM 3950 OD1 ASP H 221 2.236 -13.567 27.932 1.00 0.00 O +ATOM 3951 OD2 ASP H 221 0.918 -14.610 26.510 1.00 0.00 O +ATOM 3952 H ASP H 221 6.187 -14.210 26.305 1.00 0.00 H +ATOM 3953 HA ASP H 221 4.508 -14.305 27.600 1.00 0.00 H +ATOM 3954 HB2 ASP H 221 3.480 -13.910 25.420 1.00 0.00 H +ATOM 3955 HB3 ASP H 221 3.003 -15.393 25.487 1.00 0.00 H +ATOM 3956 N ARG H 221A 5.403 -16.803 28.225 1.00 0.00 N +ATOM 3957 CA ARG H 221A 5.276 -17.989 29.140 1.00 0.00 C +ATOM 3958 C ARG H 221A 4.947 -17.504 30.548 1.00 0.00 C +ATOM 3959 O ARG H 221A 5.559 -16.485 31.009 1.00 0.00 O +ATOM 3960 CB ARG H 221A 6.576 -18.766 29.136 1.00 0.00 C +ATOM 3961 CG ARG H 221A 7.226 -19.032 27.779 1.00 0.00 C +ATOM 3962 CD ARG H 221A 6.931 -20.447 27.369 1.00 0.00 C +ATOM 3963 NE ARG H 221A 7.952 -21.111 26.587 1.00 0.00 N +ATOM 3964 CZ ARG H 221A 9.149 -21.466 27.044 1.00 0.00 C +ATOM 3965 NH1 ARG H 221A 9.513 -21.159 28.303 1.00 0.00 N +ATOM 3966 NH2 ARG H 221A 10.099 -22.023 26.304 1.00 0.00 N +ATOM 3967 H ARG H 221A 6.203 -16.524 28.079 1.00 0.00 H +ATOM 3968 HA ARG H 221A 4.563 -18.571 28.834 1.00 0.00 H +ATOM 3969 HB2 ARG H 221A 7.215 -18.286 29.686 1.00 0.00 H +ATOM 3970 HB3 ARG H 221A 6.417 -19.621 29.566 1.00 0.00 H +ATOM 3971 HG2 ARG H 221A 6.884 -18.412 27.116 1.00 0.00 H +ATOM 3972 HG3 ARG H 221A 8.184 -18.891 27.832 1.00 0.00 H +ATOM 3973 HD2 ARG H 221A 6.772 -20.970 28.170 1.00 0.00 H +ATOM 3974 HD3 ARG H 221A 6.106 -20.451 26.859 1.00 0.00 H +ATOM 3975 HE ARG H 221A 7.771 -21.289 25.765 1.00 0.00 H +ATOM 3976 HH11 ARG H 221A 8.970 -20.732 28.815 1.00 0.00 H +ATOM 3977 HH12 ARG H 221A 10.288 -21.390 28.595 1.00 0.00 H +ATOM 3978 HH21 ARG H 221A 9.959 -22.177 25.469 1.00 0.00 H +ATOM 3979 HH22 ARG H 221A 10.854 -22.230 26.659 1.00 0.00 H +ATOM 3980 N ASP H 222 4.142 -18.220 31.316 1.00 0.00 N +ATOM 3981 CA ASP H 222 3.882 -17.847 32.728 1.00 0.00 C +ATOM 3982 C ASP H 222 5.172 -17.935 33.563 1.00 0.00 C +ATOM 3983 O ASP H 222 5.978 -18.819 33.275 1.00 0.00 O +ATOM 3984 CB ASP H 222 2.763 -18.686 33.343 1.00 0.00 C +ATOM 3985 CG ASP H 222 1.423 -18.263 32.741 1.00 0.00 C +ATOM 3986 OD1 ASP H 222 1.378 -18.134 31.495 1.00 0.00 O +ATOM 3987 OD2 ASP H 222 0.445 -18.010 33.465 1.00 0.00 O +ATOM 3988 H ASP H 222 3.730 -18.927 31.053 1.00 0.00 H +ATOM 3989 HA ASP H 222 3.580 -16.925 32.735 1.00 0.00 H +ATOM 3990 HB2 ASP H 222 2.922 -19.628 33.175 1.00 0.00 H +ATOM 3991 HB3 ASP H 222 2.748 -18.568 34.306 1.00 0.00 H +ATOM 3992 N GLY H 223 5.434 -16.934 34.390 1.00 0.00 N +ATOM 3993 CA GLY H 223 6.609 -16.914 35.264 1.00 0.00 C +ATOM 3994 C GLY H 223 7.895 -16.539 34.556 1.00 0.00 C +ATOM 3995 O GLY H 223 8.988 -16.573 35.204 1.00 0.00 O +ATOM 3996 H GLY H 223 4.933 -16.239 34.464 1.00 0.00 H +ATOM 3997 HA2 GLY H 223 6.453 -16.286 35.986 1.00 0.00 H +ATOM 3998 HA3 GLY H 223 6.716 -17.790 35.668 1.00 0.00 H +ATOM 3999 N LYS H 224 7.777 -16.175 33.291 1.00 0.00 N +ATOM 4000 CA LYS H 224 8.916 -15.645 32.503 1.00 0.00 C +ATOM 4001 C LYS H 224 8.542 -14.165 32.137 1.00 0.00 C +ATOM 4002 O LYS H 224 7.362 -13.737 32.110 1.00 0.00 O +ATOM 4003 CB LYS H 224 9.240 -16.493 31.303 1.00 0.00 C +ATOM 4004 CG LYS H 224 9.769 -17.899 31.657 1.00 0.00 C +ATOM 4005 CD LYS H 224 11.254 -18.020 31.842 1.00 0.00 C +ATOM 4006 CE LYS H 224 11.766 -19.428 32.212 1.00 0.00 C +ATOM 4007 NZ LYS H 224 13.279 -19.429 32.164 1.00 0.00 N +ATOM 4008 H LYS H 224 7.040 -16.222 32.851 1.00 0.00 H +ATOM 4009 HA LYS H 224 9.736 -15.668 33.021 1.00 0.00 H +ATOM 4010 HB2 LYS H 224 8.443 -16.585 30.758 1.00 0.00 H +ATOM 4011 HB3 LYS H 224 9.902 -16.034 30.763 1.00 0.00 H +ATOM 4012 HG2 LYS H 224 9.335 -18.192 32.474 1.00 0.00 H +ATOM 4013 HG3 LYS H 224 9.498 -18.512 30.956 1.00 0.00 H +ATOM 4014 HD2 LYS H 224 11.690 -17.740 31.022 1.00 0.00 H +ATOM 4015 HD3 LYS H 224 11.529 -17.400 32.536 1.00 0.00 H +ATOM 4016 HE2 LYS H 224 11.459 -19.674 33.098 1.00 0.00 H +ATOM 4017 HE3 LYS H 224 11.411 -20.087 31.595 1.00 0.00 H +ATOM 4018 HZ1 LYS H 224 13.566 -20.219 31.872 1.00 0.00 H +ATOM 4019 HZ2 LYS H 224 13.559 -18.790 31.612 1.00 0.00 H +ATOM 4020 HZ3 LYS H 224 13.602 -19.279 32.980 1.00 0.00 H +ATOM 4021 N TYR H 225 9.570 -13.367 31.830 1.00 0.00 N +ATOM 4022 CA TYR H 225 9.516 -11.955 31.564 1.00 0.00 C +ATOM 4023 C TYR H 225 10.362 -11.561 30.357 1.00 0.00 C +ATOM 4024 O TYR H 225 11.309 -12.237 29.941 1.00 0.00 O +ATOM 4025 CB TYR H 225 9.999 -11.175 32.841 1.00 0.00 C +ATOM 4026 CG TYR H 225 9.217 -11.557 34.061 1.00 0.00 C +ATOM 4027 CD1 TYR H 225 7.943 -11.000 34.213 1.00 0.00 C +ATOM 4028 CD2 TYR H 225 9.638 -12.550 34.971 1.00 0.00 C +ATOM 4029 CE1 TYR H 225 7.128 -11.330 35.258 1.00 0.00 C +ATOM 4030 CE2 TYR H 225 8.852 -12.847 36.084 1.00 0.00 C +ATOM 4031 CZ TYR H 225 7.589 -12.301 36.164 1.00 0.00 C +ATOM 4032 OH TYR H 225 6.672 -12.615 37.175 1.00 0.00 O +ATOM 4033 H TYR H 225 10.371 -13.674 31.771 1.00 0.00 H +ATOM 4034 HA TYR H 225 8.598 -11.723 31.354 1.00 0.00 H +ATOM 4035 HB2 TYR H 225 10.940 -11.354 32.992 1.00 0.00 H +ATOM 4036 HB3 TYR H 225 9.913 -10.221 32.688 1.00 0.00 H +ATOM 4037 HD1 TYR H 225 7.642 -10.386 33.583 1.00 0.00 H +ATOM 4038 HD2 TYR H 225 10.437 -13.005 34.829 1.00 0.00 H +ATOM 4039 HE1 TYR H 225 6.297 -10.926 35.366 1.00 0.00 H +ATOM 4040 HE2 TYR H 225 9.173 -13.402 36.758 1.00 0.00 H +ATOM 4041 HH TYR H 225 5.896 -12.632 36.854 1.00 0.00 H +ATOM 4042 N GLY H 226 10.056 -10.374 29.836 1.00 0.00 N +ATOM 4043 CA GLY H 226 10.916 -9.913 28.664 1.00 0.00 C +ATOM 4044 C GLY H 226 11.978 -8.985 29.288 1.00 0.00 C +ATOM 4045 O GLY H 226 11.709 -8.366 30.322 1.00 0.00 O +ATOM 4046 H GLY H 226 9.428 -9.846 30.092 1.00 0.00 H +ATOM 4047 HA2 GLY H 226 11.329 -10.666 28.214 1.00 0.00 H +ATOM 4048 HA3 GLY H 226 10.385 -9.443 28.002 1.00 0.00 H +ATOM 4049 N PHE H 227 13.137 -8.995 28.662 1.00 0.00 N +ATOM 4050 CA PHE H 227 14.321 -8.190 29.085 1.00 0.00 C +ATOM 4051 C PHE H 227 14.630 -7.168 28.021 1.00 0.00 C +ATOM 4052 O PHE H 227 14.591 -7.460 26.822 1.00 0.00 O +ATOM 4053 CB PHE H 227 15.578 -9.045 29.360 1.00 0.00 C +ATOM 4054 CG PHE H 227 15.392 -9.870 30.635 1.00 0.00 C +ATOM 4055 CD1 PHE H 227 14.550 -10.995 30.586 1.00 0.00 C +ATOM 4056 CD2 PHE H 227 15.955 -9.472 31.838 1.00 0.00 C +ATOM 4057 CE1 PHE H 227 14.329 -11.790 31.720 1.00 0.00 C +ATOM 4058 CE2 PHE H 227 15.742 -10.235 32.974 1.00 0.00 C +ATOM 4059 CZ PHE H 227 14.881 -11.350 32.916 1.00 0.00 C +ATOM 4060 H PHE H 227 13.283 -9.473 27.962 1.00 0.00 H +ATOM 4061 HA PHE H 227 14.088 -7.761 29.923 1.00 0.00 H +ATOM 4062 HB2 PHE H 227 15.747 -9.634 28.608 1.00 0.00 H +ATOM 4063 HB3 PHE H 227 16.354 -8.470 29.450 1.00 0.00 H +ATOM 4064 HD1 PHE H 227 14.131 -11.216 29.786 1.00 0.00 H +ATOM 4065 HD2 PHE H 227 16.471 -8.700 31.882 1.00 0.00 H +ATOM 4066 HE1 PHE H 227 13.835 -12.577 31.673 1.00 0.00 H +ATOM 4067 HE2 PHE H 227 16.165 -10.013 33.772 1.00 0.00 H +ATOM 4068 HZ PHE H 227 14.677 -11.804 33.702 1.00 0.00 H +ATOM 4069 N TYR H 228 14.987 -5.970 28.504 1.00 0.00 N +ATOM 4070 CA TYR H 228 15.205 -4.799 27.646 1.00 0.00 C +ATOM 4071 C TYR H 228 16.488 -4.081 28.020 1.00 0.00 C +ATOM 4072 O TYR H 228 16.695 -3.949 29.239 1.00 0.00 O +ATOM 4073 CB TYR H 228 14.028 -3.764 27.906 1.00 0.00 C +ATOM 4074 CG TYR H 228 12.645 -4.297 27.602 1.00 0.00 C +ATOM 4075 CD1 TYR H 228 11.966 -5.140 28.548 1.00 0.00 C +ATOM 4076 CD2 TYR H 228 12.058 -4.149 26.369 1.00 0.00 C +ATOM 4077 CE1 TYR H 228 10.736 -5.757 28.234 1.00 0.00 C +ATOM 4078 CE2 TYR H 228 10.851 -4.729 26.074 1.00 0.00 C +ATOM 4079 CZ TYR H 228 10.231 -5.609 26.961 1.00 0.00 C +ATOM 4080 OH TYR H 228 9.047 -6.146 26.572 1.00 0.00 O +ATOM 4081 H TYR H 228 15.109 -5.815 29.341 1.00 0.00 H +ATOM 4082 HA TYR H 228 15.245 -5.102 26.725 1.00 0.00 H +ATOM 4083 HB2 TYR H 228 14.058 -3.484 28.834 1.00 0.00 H +ATOM 4084 HB3 TYR H 228 14.183 -2.973 27.366 1.00 0.00 H +ATOM 4085 HD1 TYR H 228 12.345 -5.282 29.385 1.00 0.00 H +ATOM 4086 HD2 TYR H 228 12.490 -3.643 25.719 1.00 0.00 H +ATOM 4087 HE1 TYR H 228 10.276 -6.253 28.873 1.00 0.00 H +ATOM 4088 HE2 TYR H 228 10.437 -4.531 25.265 1.00 0.00 H +ATOM 4089 HH TYR H 228 8.902 -5.953 25.767 1.00 0.00 H +ATOM 4090 N THR H 229 17.209 -3.532 27.040 1.00 0.00 N +ATOM 4091 CA THR H 229 18.394 -2.698 27.332 1.00 0.00 C +ATOM 4092 C THR H 229 17.940 -1.412 28.020 1.00 0.00 C +ATOM 4093 O THR H 229 16.924 -0.781 27.676 1.00 0.00 O +ATOM 4094 CB THR H 229 19.213 -2.364 26.088 1.00 0.00 C +ATOM 4095 OG1 THR H 229 19.113 -3.494 25.199 1.00 0.00 O +ATOM 4096 CG2 THR H 229 20.682 -1.939 26.348 1.00 0.00 C +ATOM 4097 H THR H 229 17.035 -3.626 26.203 1.00 0.00 H +ATOM 4098 HA THR H 229 18.976 -3.212 27.914 1.00 0.00 H +ATOM 4099 HB THR H 229 18.839 -1.564 25.687 1.00 0.00 H +ATOM 4100 HG1 THR H 229 19.034 -3.222 24.408 1.00 0.00 H +ATOM 4101 HG21 THR H 229 21.118 -1.748 25.503 1.00 0.00 H +ATOM 4102 HG22 THR H 229 20.696 -1.145 26.905 1.00 0.00 H +ATOM 4103 HG23 THR H 229 21.152 -2.658 26.799 1.00 0.00 H +ATOM 4104 N HIS H 230 18.733 -1.083 29.044 1.00 0.00 N +ATOM 4105 CA HIS H 230 18.435 0.127 29.901 1.00 0.00 C +ATOM 4106 C HIS H 230 19.113 1.353 29.269 1.00 0.00 C +ATOM 4107 O HIS H 230 20.345 1.536 29.341 1.00 0.00 O +ATOM 4108 CB HIS H 230 18.883 -0.159 31.298 1.00 0.00 C +ATOM 4109 CG HIS H 230 18.456 0.804 32.335 1.00 0.00 C +ATOM 4110 ND1 HIS H 230 18.552 2.167 32.186 1.00 0.00 N +ATOM 4111 CD2 HIS H 230 18.064 0.560 33.608 1.00 0.00 C +ATOM 4112 CE1 HIS H 230 18.185 2.735 33.345 1.00 0.00 C +ATOM 4113 NE2 HIS H 230 17.837 1.784 34.199 1.00 0.00 N +ATOM 4114 H HIS H 230 19.437 -1.521 29.273 1.00 0.00 H +ATOM 4115 HA HIS H 230 17.486 0.323 29.945 1.00 0.00 H +ATOM 4116 HB2 HIS H 230 18.558 -1.038 31.547 1.00 0.00 H +ATOM 4117 HB3 HIS H 230 19.852 -0.202 31.304 1.00 0.00 H +ATOM 4118 HD1 HIS H 230 18.803 2.582 31.476 1.00 0.00 H +ATOM 4119 HD2 HIS H 230 17.967 -0.274 34.007 1.00 0.00 H +ATOM 4120 HE1 HIS H 230 18.176 3.648 33.520 1.00 0.00 H +ATOM 4121 HE2 HIS H 230 17.522 1.909 34.989 1.00 0.00 H +ATOM 4122 N VAL H 231 18.301 2.054 28.490 1.00 0.00 N +ATOM 4123 CA VAL H 231 18.696 3.183 27.640 1.00 0.00 C +ATOM 4124 C VAL H 231 19.396 4.280 28.428 1.00 0.00 C +ATOM 4125 O VAL H 231 20.554 4.635 28.060 1.00 0.00 O +ATOM 4126 CB VAL H 231 17.576 3.681 26.690 1.00 0.00 C +ATOM 4127 CG1 VAL H 231 18.022 4.909 25.901 1.00 0.00 C +ATOM 4128 CG2 VAL H 231 17.134 2.637 25.646 1.00 0.00 C +ATOM 4129 H VAL H 231 17.461 1.880 28.436 1.00 0.00 H +ATOM 4130 HA VAL H 231 19.366 2.839 27.029 1.00 0.00 H +ATOM 4131 HB VAL H 231 16.834 3.879 27.283 1.00 0.00 H +ATOM 4132 HG11 VAL H 231 17.303 5.197 25.317 1.00 0.00 H +ATOM 4133 HG12 VAL H 231 18.245 5.625 26.516 1.00 0.00 H +ATOM 4134 HG13 VAL H 231 18.801 4.686 25.368 1.00 0.00 H +ATOM 4135 HG21 VAL H 231 16.435 3.013 25.088 1.00 0.00 H +ATOM 4136 HG22 VAL H 231 17.892 2.392 25.093 1.00 0.00 H +ATOM 4137 HG23 VAL H 231 16.796 1.849 26.099 1.00 0.00 H +ATOM 4138 N PHE H 232 18.850 4.699 29.532 1.00 0.00 N +ATOM 4139 CA PHE H 232 19.513 5.759 30.311 1.00 0.00 C +ATOM 4140 C PHE H 232 20.907 5.389 30.743 1.00 0.00 C +ATOM 4141 O PHE H 232 21.882 6.151 30.645 1.00 0.00 O +ATOM 4142 CB PHE H 232 18.584 6.267 31.431 1.00 0.00 C +ATOM 4143 CG PHE H 232 19.320 7.421 32.144 1.00 0.00 C +ATOM 4144 CD1 PHE H 232 19.509 8.621 31.442 1.00 0.00 C +ATOM 4145 CD2 PHE H 232 19.914 7.188 33.380 1.00 0.00 C +ATOM 4146 CE1 PHE H 232 20.351 9.598 31.959 1.00 0.00 C +ATOM 4147 CE2 PHE H 232 20.734 8.194 33.930 1.00 0.00 C +ATOM 4148 CZ PHE H 232 20.887 9.413 33.236 1.00 0.00 C +ATOM 4149 H PHE H 232 18.112 4.405 29.861 1.00 0.00 H +ATOM 4150 HA PHE H 232 19.665 6.521 29.730 1.00 0.00 H +ATOM 4151 HB2 PHE H 232 17.740 6.574 31.064 1.00 0.00 H +ATOM 4152 HB3 PHE H 232 18.379 5.554 32.056 1.00 0.00 H +ATOM 4153 HD1 PHE H 232 19.072 8.762 30.633 1.00 0.00 H +ATOM 4154 HD2 PHE H 232 19.774 6.388 33.833 1.00 0.00 H +ATOM 4155 HE1 PHE H 232 20.554 10.360 31.465 1.00 0.00 H +ATOM 4156 HE2 PHE H 232 21.169 8.056 34.740 1.00 0.00 H +ATOM 4157 HZ PHE H 232 21.355 10.109 33.638 1.00 0.00 H +ATOM 4158 N ARG H 233 21.095 4.176 31.256 1.00 0.00 N +ATOM 4159 CA ARG H 233 22.358 3.649 31.741 1.00 0.00 C +ATOM 4160 C ARG H 233 23.430 3.677 30.684 1.00 0.00 C +ATOM 4161 O ARG H 233 24.639 3.674 31.000 1.00 0.00 O +ATOM 4162 CB ARG H 233 22.127 2.219 32.210 1.00 0.00 C +ATOM 4163 CG ARG H 233 21.948 2.021 33.719 1.00 0.00 C +ATOM 4164 CD ARG H 233 23.222 1.345 34.118 1.00 0.00 C +ATOM 4165 NE ARG H 233 23.668 1.636 35.468 1.00 0.00 N +ATOM 4166 CZ ARG H 233 24.904 1.189 35.799 1.00 0.00 C +ATOM 4167 NH1 ARG H 233 25.682 0.588 34.894 1.00 0.00 N +ATOM 4168 NH2 ARG H 233 25.243 1.128 37.093 1.00 0.00 N +ATOM 4169 H ARG H 233 20.451 3.611 31.333 1.00 0.00 H +ATOM 4170 HA ARG H 233 22.668 4.208 32.471 1.00 0.00 H +ATOM 4171 HB2 ARG H 233 21.338 1.875 31.762 1.00 0.00 H +ATOM 4172 HB3 ARG H 233 22.877 1.678 31.919 1.00 0.00 H +ATOM 4173 HG2 ARG H 233 21.829 2.865 34.181 1.00 0.00 H +ATOM 4174 HG3 ARG H 233 21.172 1.475 33.921 1.00 0.00 H +ATOM 4175 HD2 ARG H 233 23.106 0.386 34.029 1.00 0.00 H +ATOM 4176 HD3 ARG H 233 23.920 1.606 33.497 1.00 0.00 H +ATOM 4177 HE ARG H 233 23.176 2.067 36.026 1.00 0.00 H +ATOM 4178 HH11 ARG H 233 25.400 0.480 34.089 1.00 0.00 H +ATOM 4179 HH12 ARG H 233 26.464 0.309 35.117 1.00 0.00 H +ATOM 4180 HH21 ARG H 233 24.680 1.370 37.697 1.00 0.00 H +ATOM 4181 HH22 ARG H 233 26.023 0.847 37.320 1.00 0.00 H +ATOM 4182 N LEU H 234 23.045 3.628 29.408 1.00 0.00 N +ATOM 4183 CA LEU H 234 24.016 3.639 28.329 1.00 0.00 C +ATOM 4184 C LEU H 234 24.063 5.008 27.640 1.00 0.00 C +ATOM 4185 O LEU H 234 24.672 5.112 26.560 1.00 0.00 O +ATOM 4186 CB LEU H 234 23.733 2.486 27.297 1.00 0.00 C +ATOM 4187 CG LEU H 234 23.879 1.056 27.846 1.00 0.00 C +ATOM 4188 CD1 LEU H 234 23.056 0.098 26.984 1.00 0.00 C +ATOM 4189 CD2 LEU H 234 25.340 0.653 27.768 1.00 0.00 C +ATOM 4190 H LEU H 234 22.225 3.588 29.152 1.00 0.00 H +ATOM 4191 HA LEU H 234 24.890 3.476 28.716 1.00 0.00 H +ATOM 4192 HB2 LEU H 234 22.832 2.594 26.954 1.00 0.00 H +ATOM 4193 HB3 LEU H 234 24.337 2.590 26.545 1.00 0.00 H +ATOM 4194 HG LEU H 234 23.568 1.021 28.764 1.00 0.00 H +ATOM 4195 HD11 LEU H 234 23.146 -0.805 27.327 1.00 0.00 H +ATOM 4196 HD12 LEU H 234 22.123 0.361 27.008 1.00 0.00 H +ATOM 4197 HD13 LEU H 234 23.377 0.129 26.069 1.00 0.00 H +ATOM 4198 HD21 LEU H 234 25.446 -0.248 28.112 1.00 0.00 H +ATOM 4199 HD22 LEU H 234 25.635 0.683 26.845 1.00 0.00 H +ATOM 4200 HD23 LEU H 234 25.874 1.266 28.298 1.00 0.00 H +ATOM 4201 N LYS H 235 23.466 6.013 28.226 1.00 0.00 N +ATOM 4202 CA LYS H 235 23.353 7.319 27.575 1.00 0.00 C +ATOM 4203 C LYS H 235 24.638 8.044 27.272 1.00 0.00 C +ATOM 4204 O LYS H 235 24.741 8.793 26.260 1.00 0.00 O +ATOM 4205 CB LYS H 235 22.412 8.198 28.403 1.00 0.00 C +ATOM 4206 CG LYS H 235 21.356 8.768 27.433 1.00 0.00 C +ATOM 4207 CD LYS H 235 21.275 10.264 27.699 1.00 0.00 C +ATOM 4208 CE LYS H 235 20.802 10.993 26.427 1.00 0.00 C +ATOM 4209 NZ LYS H 235 20.159 12.267 26.955 1.00 0.00 N +ATOM 4210 H LYS H 235 23.112 5.973 29.009 1.00 0.00 H +ATOM 4211 HA LYS H 235 22.997 7.135 26.691 1.00 0.00 H +ATOM 4212 HB2 LYS H 235 21.989 7.680 29.106 1.00 0.00 H +ATOM 4213 HB3 LYS H 235 22.903 8.914 28.835 1.00 0.00 H +ATOM 4214 HG2 LYS H 235 21.607 8.596 26.512 1.00 0.00 H +ATOM 4215 HG3 LYS H 235 20.494 8.346 27.576 1.00 0.00 H +ATOM 4216 HD2 LYS H 235 20.661 10.439 28.430 1.00 0.00 H +ATOM 4217 HD3 LYS H 235 22.143 10.600 27.971 1.00 0.00 H +ATOM 4218 HE2 LYS H 235 21.543 11.189 25.833 1.00 0.00 H +ATOM 4219 HE3 LYS H 235 20.169 10.457 25.924 1.00 0.00 H +ATOM 4220 HZ1 LYS H 235 19.754 12.694 26.287 1.00 0.00 H +ATOM 4221 HZ2 LYS H 235 19.561 12.061 27.581 1.00 0.00 H +ATOM 4222 HZ3 LYS H 235 20.786 12.792 27.306 1.00 0.00 H +ATOM 4223 N LYS H 236 25.632 7.855 28.099 1.00 0.00 N +ATOM 4224 CA LYS H 236 26.947 8.537 27.958 1.00 0.00 C +ATOM 4225 C LYS H 236 27.575 8.071 26.665 1.00 0.00 C +ATOM 4226 O LYS H 236 28.261 8.865 25.958 1.00 0.00 O +ATOM 4227 H LYS H 236 25.588 7.325 28.775 1.00 0.00 H +ATOM 4228 N TRP H 237 27.371 6.810 26.324 1.00 0.00 N +ATOM 4229 CA TRP H 237 27.999 6.254 25.107 1.00 0.00 C +ATOM 4230 C TRP H 237 27.308 6.861 23.914 1.00 0.00 C +ATOM 4231 O TRP H 237 27.930 7.096 22.887 1.00 0.00 O +ATOM 4232 CB TRP H 237 27.863 4.703 25.143 1.00 0.00 C +ATOM 4233 CG TRP H 237 28.308 4.121 23.855 1.00 0.00 C +ATOM 4234 CD1 TRP H 237 29.605 4.012 23.413 1.00 0.00 C +ATOM 4235 CD2 TRP H 237 27.463 3.707 22.756 1.00 0.00 C +ATOM 4236 NE1 TRP H 237 29.602 3.458 22.150 1.00 0.00 N +ATOM 4237 CE2 TRP H 237 28.302 3.267 21.732 1.00 0.00 C +ATOM 4238 CE3 TRP H 237 26.067 3.583 22.628 1.00 0.00 C +ATOM 4239 CZ2 TRP H 237 27.852 2.727 20.531 1.00 0.00 C +ATOM 4240 CZ3 TRP H 237 25.617 3.097 21.424 1.00 0.00 C +ATOM 4241 CH2 TRP H 237 26.476 2.631 20.422 1.00 0.00 C +ATOM 4242 H TRP H 237 26.883 6.257 26.767 1.00 0.00 H +ATOM 4243 HA TRP H 237 28.944 6.465 25.054 1.00 0.00 H +ATOM 4244 HB2 TRP H 237 28.394 4.342 25.870 1.00 0.00 H +ATOM 4245 HB3 TRP H 237 26.941 4.456 25.316 1.00 0.00 H +ATOM 4246 HD1 TRP H 237 30.362 4.270 23.888 1.00 0.00 H +ATOM 4247 HE1 TRP H 237 30.304 3.262 21.693 1.00 0.00 H +ATOM 4248 HE3 TRP H 237 25.485 3.815 23.315 1.00 0.00 H +ATOM 4249 HZ2 TRP H 237 28.430 2.453 19.856 1.00 0.00 H +ATOM 4250 HZ3 TRP H 237 24.700 3.077 21.268 1.00 0.00 H +ATOM 4251 HH2 TRP H 237 26.110 2.245 19.659 1.00 0.00 H +ATOM 4252 N ILE H 238 25.982 6.927 23.998 1.00 0.00 N +ATOM 4253 CA ILE H 238 25.188 7.512 22.896 1.00 0.00 C +ATOM 4254 C ILE H 238 25.669 8.935 22.579 1.00 0.00 C +ATOM 4255 O ILE H 238 25.936 9.268 21.425 1.00 0.00 O +ATOM 4256 CB ILE H 238 23.659 7.437 23.254 1.00 0.00 C +ATOM 4257 CG1 ILE H 238 23.194 5.945 23.414 1.00 0.00 C +ATOM 4258 CG2 ILE H 238 22.731 8.153 22.261 1.00 0.00 C +ATOM 4259 CD1 ILE H 238 21.666 5.889 23.653 1.00 0.00 C +ATOM 4260 H ILE H 238 25.521 6.647 24.668 1.00 0.00 H +ATOM 4261 HA ILE H 238 25.318 6.999 22.083 1.00 0.00 H +ATOM 4262 HB ILE H 238 23.580 7.912 24.096 1.00 0.00 H +ATOM 4263 HG12 ILE H 238 23.423 5.440 22.618 1.00 0.00 H +ATOM 4264 HG13 ILE H 238 23.660 5.531 24.157 1.00 0.00 H +ATOM 4265 HG21 ILE H 238 21.811 8.060 22.553 1.00 0.00 H +ATOM 4266 HG22 ILE H 238 22.963 9.094 22.221 1.00 0.00 H +ATOM 4267 HG23 ILE H 238 22.832 7.758 21.381 1.00 0.00 H +ATOM 4268 HD11 ILE H 238 21.387 4.965 23.751 1.00 0.00 H +ATOM 4269 HD12 ILE H 238 21.446 6.380 24.460 1.00 0.00 H +ATOM 4270 HD13 ILE H 238 21.205 6.287 22.898 1.00 0.00 H +ATOM 4271 N GLN H 239 25.782 9.783 23.583 1.00 0.00 N +ATOM 4272 CA GLN H 239 26.196 11.217 23.456 1.00 0.00 C +ATOM 4273 C GLN H 239 27.535 11.262 22.699 1.00 0.00 C +ATOM 4274 O GLN H 239 27.706 11.825 21.638 1.00 0.00 O +ATOM 4275 CB GLN H 239 26.417 11.876 24.801 1.00 0.00 C +ATOM 4276 CG GLN H 239 25.191 12.314 25.571 1.00 0.00 C +ATOM 4277 CD GLN H 239 25.527 12.773 26.992 1.00 0.00 C +ATOM 4278 OE1 GLN H 239 24.604 12.979 27.824 1.00 0.00 O +ATOM 4279 NE2 GLN H 239 26.853 12.910 27.255 1.00 0.00 N +ATOM 4280 H GLN H 239 25.619 9.554 24.396 1.00 0.00 H +ATOM 4281 HA GLN H 239 25.486 11.690 22.994 1.00 0.00 H +ATOM 4282 HB2 GLN H 239 26.917 11.259 25.359 1.00 0.00 H +ATOM 4283 HB3 GLN H 239 26.979 12.654 24.665 1.00 0.00 H +ATOM 4284 HG2 GLN H 239 24.755 13.038 25.095 1.00 0.00 H +ATOM 4285 HG3 GLN H 239 24.559 11.580 25.612 1.00 0.00 H +ATOM 4286 HE21 GLN H 239 27.432 12.753 26.639 1.00 0.00 H +ATOM 4287 HE22 GLN H 239 27.113 13.154 28.038 1.00 0.00 H +ATOM 4288 N LYS H 240 28.488 10.647 23.372 1.00 0.00 N +ATOM 4289 CA LYS H 240 29.826 10.465 22.871 1.00 0.00 C +ATOM 4290 C LYS H 240 29.865 10.154 21.391 1.00 0.00 C +ATOM 4291 O LYS H 240 30.731 10.822 20.724 1.00 0.00 O +ATOM 4292 CB LYS H 240 30.575 9.437 23.725 1.00 0.00 C +ATOM 4293 CG LYS H 240 31.873 9.043 23.027 1.00 0.00 C +ATOM 4294 CD LYS H 240 33.010 8.650 23.964 1.00 0.00 C +ATOM 4295 CE LYS H 240 34.350 9.120 23.363 1.00 0.00 C +ATOM 4296 NZ LYS H 240 34.441 8.724 21.905 1.00 0.00 N +ATOM 4297 H LYS H 240 28.367 10.315 24.156 1.00 0.00 H +ATOM 4298 HA LYS H 240 30.293 11.311 22.953 1.00 0.00 H +ATOM 4299 HB2 LYS H 240 30.767 9.808 24.600 1.00 0.00 H +ATOM 4300 HB3 LYS H 240 30.021 8.653 23.865 1.00 0.00 H +ATOM 4301 HG2 LYS H 240 31.692 8.300 22.430 1.00 0.00 H +ATOM 4302 HG3 LYS H 240 32.167 9.785 22.476 1.00 0.00 H +ATOM 4303 HD2 LYS H 240 32.877 9.051 24.837 1.00 0.00 H +ATOM 4304 HD3 LYS H 240 33.020 7.689 24.092 1.00 0.00 H +ATOM 4305 HE2 LYS H 240 34.430 10.083 23.448 1.00 0.00 H +ATOM 4306 HE3 LYS H 240 35.088 8.729 23.857 1.00 0.00 H +ATOM 4307 HZ1 LYS H 240 35.260 8.422 21.730 1.00 0.00 H +ATOM 4308 HZ2 LYS H 240 33.846 8.084 21.733 1.00 0.00 H +ATOM 4309 HZ3 LYS H 240 34.270 9.432 21.394 1.00 0.00 H +ATOM 4310 N VAL H 241 29.055 9.292 20.794 1.00 0.00 N +ATOM 4311 CA VAL H 241 29.107 9.002 19.366 1.00 0.00 C +ATOM 4312 C VAL H 241 28.435 10.056 18.486 1.00 0.00 C +ATOM 4313 O VAL H 241 28.934 10.280 17.351 1.00 0.00 O +ATOM 4314 CB VAL H 241 28.702 7.593 18.926 1.00 0.00 C +ATOM 4315 CG1 VAL H 241 28.137 6.700 20.020 1.00 0.00 C +ATOM 4316 CG2 VAL H 241 27.780 7.598 17.697 1.00 0.00 C +ATOM 4317 H VAL H 241 28.448 8.850 21.213 1.00 0.00 H +ATOM 4318 HA VAL H 241 30.064 9.044 19.216 1.00 0.00 H +ATOM 4319 HB VAL H 241 29.549 7.190 18.678 1.00 0.00 H +ATOM 4320 HG11 VAL H 241 27.911 5.834 19.646 1.00 0.00 H +ATOM 4321 HG12 VAL H 241 28.799 6.587 20.720 1.00 0.00 H +ATOM 4322 HG13 VAL H 241 27.340 7.109 20.392 1.00 0.00 H +ATOM 4323 HG21 VAL H 241 27.553 6.686 17.459 1.00 0.00 H +ATOM 4324 HG22 VAL H 241 26.969 8.089 17.902 1.00 0.00 H +ATOM 4325 HG23 VAL H 241 28.235 8.022 16.953 1.00 0.00 H +ATOM 4326 N ILE H 242 27.280 10.544 18.862 1.00 0.00 N +ATOM 4327 CA ILE H 242 26.584 11.571 18.069 1.00 0.00 C +ATOM 4328 C ILE H 242 27.424 12.854 18.005 1.00 0.00 C +ATOM 4329 O ILE H 242 27.423 13.566 17.001 1.00 0.00 O +ATOM 4330 CB ILE H 242 25.140 11.777 18.604 1.00 0.00 C +ATOM 4331 CG1 ILE H 242 24.292 10.568 18.115 1.00 0.00 C +ATOM 4332 CG2 ILE H 242 24.545 13.120 18.103 1.00 0.00 C +ATOM 4333 CD1 ILE H 242 23.111 10.262 19.070 1.00 0.00 C +ATOM 4334 H ILE H 242 26.865 10.303 19.576 1.00 0.00 H +ATOM 4335 HA ILE H 242 26.485 11.275 17.151 1.00 0.00 H +ATOM 4336 HB ILE H 242 25.139 11.821 19.573 1.00 0.00 H +ATOM 4337 HG12 ILE H 242 23.949 10.753 17.227 1.00 0.00 H +ATOM 4338 HG13 ILE H 242 24.859 9.785 18.042 1.00 0.00 H +ATOM 4339 HG21 ILE H 242 23.645 13.225 18.450 1.00 0.00 H +ATOM 4340 HG22 ILE H 242 25.098 13.855 18.412 1.00 0.00 H +ATOM 4341 HG23 ILE H 242 24.519 13.121 17.133 1.00 0.00 H +ATOM 4342 HD11 ILE H 242 22.609 9.505 18.731 1.00 0.00 H +ATOM 4343 HD12 ILE H 242 23.454 10.053 19.953 1.00 0.00 H +ATOM 4344 HD13 ILE H 242 22.530 11.037 19.125 1.00 0.00 H +ATOM 4345 N ASP H 243 28.201 13.089 19.046 1.00 0.00 N +ATOM 4346 CA ASP H 243 29.111 14.215 19.153 1.00 0.00 C +ATOM 4347 C ASP H 243 30.220 14.112 18.107 1.00 0.00 C +ATOM 4348 O ASP H 243 30.378 14.919 17.172 1.00 0.00 O +ATOM 4349 CB ASP H 243 29.687 14.334 20.569 1.00 0.00 C +ATOM 4350 CG ASP H 243 28.797 15.207 21.445 1.00 0.00 C +ATOM 4351 OD1 ASP H 243 27.759 15.709 20.893 1.00 0.00 O +ATOM 4352 OD2 ASP H 243 29.095 15.413 22.654 1.00 0.00 O +ATOM 4353 H ASP H 243 28.214 12.578 19.737 1.00 0.00 H +ATOM 4354 HA ASP H 243 28.608 15.026 18.978 1.00 0.00 H +ATOM 4355 HB2 ASP H 243 29.771 13.452 20.964 1.00 0.00 H +ATOM 4356 HB3 ASP H 243 30.579 14.712 20.529 1.00 0.00 H +ATOM 4357 N GLN H 244 31.019 13.096 18.303 1.00 0.00 N +ATOM 4358 CA GLN H 244 32.209 12.743 17.540 1.00 0.00 C +ATOM 4359 C GLN H 244 31.928 12.371 16.110 1.00 0.00 C +ATOM 4360 O GLN H 244 32.786 12.687 15.218 1.00 0.00 O +ATOM 4361 CB GLN H 244 32.996 11.710 18.342 1.00 0.00 C +ATOM 4362 CG GLN H 244 33.736 10.668 17.562 1.00 0.00 C +ATOM 4363 CD GLN H 244 34.685 9.867 18.441 1.00 0.00 C +ATOM 4364 OE1 GLN H 244 34.546 9.831 19.677 1.00 0.00 O +ATOM 4365 NE2 GLN H 244 35.699 9.270 17.810 1.00 0.00 N +ATOM 4366 H GLN H 244 30.875 12.538 18.941 1.00 0.00 H +ATOM 4367 HA GLN H 244 32.770 13.526 17.427 1.00 0.00 H +ATOM 4368 HB2 GLN H 244 33.636 12.182 18.897 1.00 0.00 H +ATOM 4369 HB3 GLN H 244 32.380 11.259 18.940 1.00 0.00 H +ATOM 4370 HG2 GLN H 244 33.101 10.067 17.142 1.00 0.00 H +ATOM 4371 HG3 GLN H 244 34.238 11.094 16.849 1.00 0.00 H +ATOM 4372 HE21 GLN H 244 35.760 9.318 16.954 1.00 0.00 H +ATOM 4373 HE22 GLN H 244 36.291 8.838 18.260 1.00 0.00 H +ATOM 4374 N PHE H 245 30.734 11.876 15.790 1.00 0.00 N +ATOM 4375 CA PHE H 245 30.518 11.435 14.399 1.00 0.00 C +ATOM 4376 C PHE H 245 29.464 12.110 13.579 1.00 0.00 C +ATOM 4377 O PHE H 245 29.034 11.534 12.538 1.00 0.00 O +ATOM 4378 CB PHE H 245 30.395 9.900 14.414 1.00 0.00 C +ATOM 4379 CG PHE H 245 31.642 9.238 14.938 1.00 0.00 C +ATOM 4380 CD1 PHE H 245 32.830 9.302 14.211 1.00 0.00 C +ATOM 4381 CD2 PHE H 245 31.607 8.592 16.176 1.00 0.00 C +ATOM 4382 CE1 PHE H 245 33.982 8.689 14.719 1.00 0.00 C +ATOM 4383 CE2 PHE H 245 32.736 7.988 16.722 1.00 0.00 C +ATOM 4384 CZ PHE H 245 33.926 8.051 15.978 1.00 0.00 C +ATOM 4385 H PHE H 245 30.066 11.787 16.324 1.00 0.00 H +ATOM 4386 HA PHE H 245 31.297 11.736 13.905 1.00 0.00 H +ATOM 4387 HB2 PHE H 245 29.638 9.643 14.963 1.00 0.00 H +ATOM 4388 HB3 PHE H 245 30.214 9.582 13.515 1.00 0.00 H +ATOM 4389 HD1 PHE H 245 32.857 9.748 13.395 1.00 0.00 H +ATOM 4390 HD2 PHE H 245 30.807 8.565 16.649 1.00 0.00 H +ATOM 4391 HE1 PHE H 245 34.775 8.702 14.233 1.00 0.00 H +ATOM 4392 HE2 PHE H 245 32.704 7.560 17.547 1.00 0.00 H +ATOM 4393 HZ PHE H 245 34.697 7.662 16.323 1.00 0.00 H +ATOM 4394 N GLY H 246 29.185 13.353 13.841 1.00 0.00 N +ATOM 4395 CA GLY H 246 28.158 14.129 13.044 1.00 0.00 C +ATOM 4396 C GLY H 246 26.856 13.814 13.801 1.00 0.00 C +ATOM 4397 O GLY H 246 27.184 13.248 14.913 1.00 0.00 O +ATOM 4398 H GLY H 246 29.558 13.804 14.471 1.00 0.00 H +ATOM 4399 HA2 GLY H 246 28.350 15.080 13.033 1.00 0.00 H +ATOM 4400 HA3 GLY H 246 28.120 13.837 12.120 1.00 0.00 H +TER 4401 GLY H 246 +END diff --git a/examples/1cbr_ligand.sdf b/examples/1cbr_ligand.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e8fce1ed1b3703500e5c0acc7e8d7371aef97376 --- /dev/null +++ b/examples/1cbr_ligand.sdf @@ -0,0 +1,119 @@ +1cbr_ligand + +Created by X-TOOL on Fri Nov 18 12:01:53 2016 + 49 49 0 0 0 0 0 0 0 0999 V2000 + 5.0920 2.4270 -10.7940 C 0 0 0 1 0 4 + 6.0790 1.2390 -10.8790 C 0 0 0 3 0 4 + 7.4570 1.5880 -11.3400 C 0 0 0 3 0 4 + 8.1090 2.6160 -10.4790 C 0 0 0 3 0 4 + 7.1710 3.7700 -10.1040 C 0 0 0 1 0 3 + 5.8090 3.6640 -10.1590 C 0 0 0 1 0 3 + 4.8670 4.7410 -9.7870 C 0 0 0 2 0 3 + 5.0090 5.6850 -8.8490 C 0 0 0 2 0 3 + 4.0490 6.7120 -8.5120 C 0 0 0 1 0 3 + 4.3830 7.6020 -7.5550 C 0 0 0 2 0 3 + 3.5130 8.6700 -7.1050 C 0 0 0 2 0 3 + 3.9620 9.5090 -6.1670 C 0 0 0 2 0 3 + 3.1640 10.5920 -5.6370 C 0 0 0 1 0 3 + 3.7030 11.3990 -4.6890 C 0 0 0 2 0 3 + 3.0710 12.5430 -4.0160 C 0 5 0 1 0 3 + 3.9070 2.0000 -9.9190 C 0 0 0 4 0 4 + 4.5820 2.7980 -12.2130 C 0 0 0 4 0 4 + 7.9800 4.9390 -9.5360 C 0 0 0 4 0 4 + 2.7160 6.8010 -9.2660 C 0 0 0 4 0 4 + 1.7300 10.7780 -6.1620 C 0 0 0 4 0 4 + 2.5240 13.4330 -4.7040 O 0 0 0 1 0 1 + 3.0900 12.6020 -2.7660 O 0 0 0 1 0 1 + 5.6628 0.5003 -11.5797 H 0 0 0 1 0 1 + 6.1586 0.7905 -9.8778 H 0 0 0 1 0 1 + 7.3965 1.9765 -12.3673 H 0 0 0 1 0 1 + 8.0733 0.6769 -11.3282 H 0 0 0 1 0 1 + 8.9730 3.0290 -11.0202 H 0 0 0 1 0 1 + 8.4536 2.1305 -9.5541 H 0 0 0 1 0 1 + 3.9353 4.7700 -10.3501 H 0 0 0 1 0 1 + 5.9398 5.6789 -8.2837 H 0 0 0 1 0 1 + 5.3651 7.5126 -7.0930 H 0 0 0 1 0 1 + 2.5140 8.7864 -7.5226 H 0 0 0 1 0 1 + 4.9725 9.3712 -5.7852 H 0 0 0 1 0 1 + 4.7256 11.1723 -4.3911 H 0 0 0 1 0 1 + 3.1893 2.8302 -9.8432 H 0 0 0 1 0 1 + 4.2693 1.7357 -8.9146 H 0 0 0 1 0 1 + 3.4124 1.1280 -10.3717 H 0 0 0 1 0 1 + 5.4325 3.1041 -12.8399 H 0 0 0 1 0 1 + 3.8636 3.6277 -12.1392 H 0 0 0 1 0 1 + 4.0887 1.9250 -12.6652 H 0 0 0 1 0 1 + 7.2992 5.7611 -9.2702 H 0 0 0 1 0 1 + 8.6994 5.2884 -10.2913 H 0 0 0 1 0 1 + 8.5226 4.6076 -8.6384 H 0 0 0 1 0 1 + 2.6523 5.9808 -9.9962 H 0 0 0 1 0 1 + 2.6558 7.7653 -9.7917 H 0 0 0 1 0 1 + 1.8841 6.7206 -8.5508 H 0 0 0 1 0 1 + 1.5151 10.0113 -6.9209 H 0 0 0 1 0 1 + 1.6308 11.7769 -6.6117 H 0 0 0 1 0 1 + 1.0187 10.6787 -5.3288 H 0 0 0 1 0 1 + 1 2 1 0 0 1 + 1 6 1 0 0 1 + 1 16 1 0 0 2 + 1 17 1 0 0 2 + 2 3 1 0 0 1 + 3 4 1 0 0 1 + 4 5 1 0 0 1 + 5 6 2 0 0 1 + 5 18 1 0 0 2 + 6 7 1 0 0 2 + 7 8 2 0 0 2 + 8 9 1 0 0 2 + 9 10 2 0 0 2 + 9 19 1 0 0 2 + 10 11 1 0 0 2 + 11 12 2 0 0 2 + 12 13 1 0 0 2 + 13 14 2 0 0 2 + 13 20 1 0 0 2 + 14 15 1 0 0 2 + 15 21 2 0 0 2 + 15 22 2 0 0 2 + 2 23 1 0 0 2 + 2 24 1 0 0 2 + 3 25 1 0 0 2 + 3 26 1 0 0 2 + 4 27 1 0 0 2 + 4 28 1 0 0 2 + 7 29 1 0 0 2 + 8 30 1 0 0 2 + 10 31 1 0 0 2 + 11 32 1 0 0 2 + 12 33 1 0 0 2 + 14 34 1 0 0 2 + 16 35 1 0 0 2 + 16 36 1 0 0 2 + 16 37 1 0 0 2 + 17 38 1 0 0 2 + 17 39 1 0 0 2 + 17 40 1 0 0 2 + 18 41 1 0 0 2 + 18 42 1 0 0 2 + 18 43 1 0 0 2 + 19 44 1 0 0 2 + 19 45 1 0 0 2 + 19 46 1 0 0 2 + 20 47 1 0 0 2 + 20 48 1 0 0 2 + 20 49 1 0 0 2 +M END +> +C20H27O2 + +> +299.2 + +> +2 + +> +0 + +> +3.40 + +$$$$ diff --git a/examples/1cbr_protein.pdb b/examples/1cbr_protein.pdb new file mode 100644 index 0000000000000000000000000000000000000000..660dacaebdf2ab93439d72f7680360debdb2d1f1 --- /dev/null +++ b/examples/1cbr_protein.pdb @@ -0,0 +1,4328 @@ +HEADER 1CBR_PROTEIN +COMPND 1CBR_PROTEIN +REMARK GENERATED BY X-TOOL on Fri Aug 15 17:04:55 2014 +SEQRES 1 A 136 PRO ASN PHE ALA GLY THR TRP LYS MET ARG SER SER GLU +SEQRES 2 A 136 ASN PHE ASP GLU LEU LEU LYS ALA LEU GLY VAL ASN ALA +SEQRES 3 A 136 MET LEU ARG LYS VAL ALA VAL ALA ALA ALA SER LYS PRO +SEQRES 4 A 136 HIS VAL GLU ILE ARG GLN ASP GLY ASP GLN PHE TYR ILE +SEQRES 5 A 136 LYS THR SER THR THR VAL ARG THR THR GLU ILE ASN PHE +SEQRES 6 A 136 LYS VAL GLY GLU GLY PHE GLU GLU GLU THR VAL ASP GLY +SEQRES 7 A 136 ARG LYS CYS ARG SER LEU PRO THR TRP GLU ASN GLU ASN +SEQRES 8 A 136 LYS ILE HIS CYS THR GLN THR LEU LEU GLU GLY ASP GLY +SEQRES 9 A 136 PRO LYS THR TYR TRP THR ARG GLU LEU ALA ASN ASP GLU +SEQRES 10 A 136 LEU ILE LEU THR PHE GLY ALA ASP ASP VAL VAL CYS THR +SEQRES 11 A 136 ARG ILE TYR VAL ARG GLU +SEQRES 1 B 136 PRO ASN PHE ALA GLY THR TRP LYS MET ARG SER SER GLU +SEQRES 2 B 136 ASN PHE ASP GLU LEU LEU LYS ALA LEU GLY VAL ASN ALA +SEQRES 3 B 136 MET LEU ARG LYS VAL ALA VAL ALA ALA ALA SER LYS PRO +SEQRES 4 B 136 HIS VAL GLU ILE ARG GLN ASP GLY ASP GLN PHE TYR ILE +SEQRES 5 B 136 LYS THR SER THR THR VAL ARG THR THR GLU ILE ASN PHE +SEQRES 6 B 136 LYS VAL GLY GLU GLY PHE GLU GLU GLU THR VAL ASP GLY +SEQRES 7 B 136 ARG LYS CYS ARG SER LEU PRO THR TRP GLU ASN GLU ASN +SEQRES 8 B 136 LYS ILE HIS CYS THR GLN THR LEU LEU GLU GLY ASP GLY +SEQRES 9 B 136 PRO LYS THR TYR TRP THR ARG GLU LEU ALA ASN ASP GLU +SEQRES 10 B 136 LEU ILE LEU THR PHE GLY ALA ASP ASP VAL VAL CYS THR +SEQRES 11 B 136 ARG ILE TYR VAL ARG GLU +ATOM 1 N PRO A 1 1.231 22.154 13.775 1.00159.43 N +ATOM 2 HN1 PRO A 1 1.588 22.738 14.559 1.00 0.00 H +ATOM 3 HN2 PRO A 1 0.676 21.362 14.159 1.00 0.00 H +ATOM 4 CA PRO A 1 0.378 22.977 12.889 1.00159.43 C +ATOM 5 HA PRO A 1 -0.038 23.847 13.397 1.00 0.00 H +ATOM 6 C PRO A 1 -0.749 22.074 12.395 1.00159.43 C +ATOM 7 O PRO A 1 -0.968 21.006 12.967 1.00159.43 O +ATOM 8 CB PRO A 1 1.237 23.445 11.723 1.00 43.83 C +ATOM 9 HB1 PRO A 1 0.822 23.109 10.773 1.00 0.00 H +ATOM 10 HB2 PRO A 1 1.326 24.531 11.715 1.00 0.00 H +ATOM 11 CG PRO A 1 2.613 22.775 11.997 1.00 43.83 C +ATOM 12 HG1 PRO A 1 3.030 22.383 11.069 1.00 0.00 H +ATOM 13 HG2 PRO A 1 3.304 23.500 12.427 1.00 0.00 H +ATOM 14 CD PRO A 1 2.365 21.631 12.989 1.00 43.83 C +ATOM 15 HD1 PRO A 1 3.237 21.455 13.619 1.00 0.00 H +ATOM 16 HD2 PRO A 1 2.099 20.708 12.473 1.00 0.00 H +ATOM 17 N ASN A 2 -1.447 22.465 11.329 1.00 65.35 N +ATOM 18 H ASN A 2 -1.218 23.361 10.853 1.00 0.00 H +ATOM 19 CA ASN A 2 -2.534 21.627 10.835 1.00 65.35 C +ATOM 20 HA ASN A 2 -2.434 20.731 11.448 1.00 0.00 H +ATOM 21 C ASN A 2 -2.436 21.103 9.404 1.00 65.35 C +ATOM 22 O ASN A 2 -2.995 21.687 8.483 1.00 65.35 O +ATOM 23 CB ASN A 2 -3.882 22.307 11.041 1.00 75.30 C +ATOM 24 HB1 ASN A 2 -3.880 22.806 12.010 1.00 0.00 H +ATOM 25 HB2 ASN A 2 -4.027 23.047 10.253 1.00 0.00 H +ATOM 26 CG ASN A 2 -5.029 21.322 11.002 1.00 75.30 C +ATOM 27 OD1 ASN A 2 -4.928 20.218 11.550 1.00 75.30 O +ATOM 28 ND2 ASN A 2 -6.118 21.702 10.342 1.00 75.30 N +ATOM 29 1HD2 ASN A 2 -6.933 21.060 10.270 1.00 0.00 H +ATOM 30 2HD2 ASN A 2 -6.155 22.641 9.897 1.00 0.00 H +ATOM 31 N PHE A 3 -1.732 19.986 9.240 1.00 32.67 N +ATOM 32 H PHE A 3 -1.281 19.552 10.071 1.00 0.00 H +ATOM 33 CA PHE A 3 -1.570 19.352 7.947 1.00 32.67 C +ATOM 34 HA PHE A 3 -1.431 20.134 7.200 1.00 0.00 H +ATOM 35 C PHE A 3 -2.793 18.489 7.674 1.00 32.67 C +ATOM 36 O PHE A 3 -2.879 17.846 6.629 1.00 32.67 O +ATOM 37 CB PHE A 3 -0.378 18.402 7.957 1.00 26.86 C +ATOM 38 HB1 PHE A 3 -0.510 17.702 8.783 1.00 0.00 H +ATOM 39 HB2 PHE A 3 -0.374 17.854 7.015 1.00 0.00 H +ATOM 40 CG PHE A 3 0.950 19.060 8.115 1.00 26.86 C +ATOM 41 CD1 PHE A 3 1.378 19.513 9.353 1.00 26.86 C +ATOM 42 HD1 PHE A 3 0.695 19.480 10.202 1.00 0.00 H +ATOM 43 CD2 PHE A 3 1.826 19.122 7.050 1.00 26.86 C +ATOM 44 HD2 PHE A 3 1.503 18.779 6.067 1.00 0.00 H +ATOM 45 CE1 PHE A 3 2.666 20.009 9.528 1.00 26.86 C +ATOM 46 HE1 PHE A 3 2.986 20.358 10.510 1.00 0.00 H +ATOM 47 CE2 PHE A 3 3.116 19.617 7.216 1.00 26.86 C +ATOM 48 HE2 PHE A 3 3.797 19.657 6.366 1.00 0.00 H +ATOM 49 CZ PHE A 3 3.537 20.060 8.464 1.00 26.86 C +ATOM 50 HZ PHE A 3 4.548 20.444 8.599 1.00 0.00 H +ATOM 51 N ALA A 4 -3.715 18.425 8.624 1.00 30.03 N +ATOM 52 H ALA A 4 -3.598 18.984 9.493 1.00 0.00 H +ATOM 53 CA ALA A 4 -4.891 17.579 8.464 1.00 30.03 C +ATOM 54 HA ALA A 4 -4.518 16.640 8.055 1.00 0.00 H +ATOM 55 C ALA A 4 -5.910 18.076 7.451 1.00 30.03 C +ATOM 56 O ALA A 4 -6.317 19.244 7.484 1.00 30.03 O +ATOM 57 CB ALA A 4 -5.558 17.352 9.815 1.00 78.08 C +ATOM 58 HB1 ALA A 4 -4.854 16.864 10.489 1.00 0.00 H +ATOM 59 HB2 ALA A 4 -5.860 18.311 10.235 1.00 0.00 H +ATOM 60 HB3 ALA A 4 -6.435 16.719 9.684 1.00 0.00 H +ATOM 61 N GLY A 5 -6.328 17.175 6.566 1.00 58.55 N +ATOM 62 H GLY A 5 -5.942 16.210 6.602 1.00 0.00 H +ATOM 63 CA GLY A 5 -7.311 17.509 5.552 1.00 58.55 C +ATOM 64 HA1 GLY A 5 -8.307 17.277 5.928 1.00 0.00 H +ATOM 65 HA2 GLY A 5 -7.247 18.574 5.328 1.00 0.00 H +ATOM 66 C GLY A 5 -7.060 16.719 4.289 1.00 58.55 C +ATOM 67 O GLY A 5 -6.163 15.873 4.270 1.00 58.55 O +ATOM 68 N THR A 6 -7.890 16.937 3.266 1.00 69.36 N +ATOM 69 H THR A 6 -8.675 17.607 3.395 1.00 0.00 H +ATOM 70 CA THR A 6 -7.741 16.270 1.968 1.00 69.36 C +ATOM 71 HA THR A 6 -7.108 15.390 2.085 1.00 0.00 H +ATOM 72 C THR A 6 -7.122 17.278 1.010 1.00 69.36 C +ATOM 73 O THR A 6 -7.623 18.389 0.856 1.00 69.36 O +ATOM 74 CB THR A 6 -9.080 15.771 1.415 1.00 58.02 C +ATOM 75 HB THR A 6 -8.934 15.452 0.383 1.00 0.00 H +ATOM 76 OG1 THR A 6 -10.051 16.824 1.458 1.00 58.02 O +ATOM 77 HG1 THR A 6 -9.735 17.585 0.910 1.00 0.00 H +ATOM 78 CG2 THR A 6 -9.575 14.609 2.237 1.00 58.02 C +ATOM 79 1HG2 THR A 6 -9.722 14.931 3.268 1.00 0.00 H +ATOM 80 2HG2 THR A 6 -10.521 14.253 1.828 1.00 0.00 H +ATOM 81 3HG2 THR A 6 -8.839 13.805 2.207 1.00 0.00 H +ATOM 82 N TRP A 7 -6.019 16.890 0.385 1.00 38.89 N +ATOM 83 H TRP A 7 -5.664 15.925 0.539 1.00 0.00 H +ATOM 84 CA TRP A 7 -5.293 17.773 -0.508 1.00 38.89 C +ATOM 85 HA TRP A 7 -5.791 18.741 -0.462 1.00 0.00 H +ATOM 86 C TRP A 7 -5.334 17.351 -1.974 1.00 38.89 C +ATOM 87 O TRP A 7 -5.546 16.176 -2.289 1.00 38.89 O +ATOM 88 CB TRP A 7 -3.828 17.872 -0.036 1.00 37.95 C +ATOM 89 HB1 TRP A 7 -3.355 16.899 -0.173 1.00 0.00 H +ATOM 90 HB2 TRP A 7 -3.317 18.613 -0.651 1.00 0.00 H +ATOM 91 CG TRP A 7 -3.684 18.275 1.418 1.00 37.95 C +ATOM 92 CD1 TRP A 7 -3.880 17.483 2.516 1.00 37.95 C +ATOM 93 HD1 TRP A 7 -4.150 16.427 2.483 1.00 0.00 H +ATOM 94 CD2 TRP A 7 -3.343 19.571 1.924 1.00 37.95 C +ATOM 95 NE1 TRP A 7 -3.689 18.206 3.663 1.00 37.95 N +ATOM 96 HE1 TRP A 7 -3.782 17.839 4.632 1.00 0.00 H +ATOM 97 CE2 TRP A 7 -3.356 19.490 3.326 1.00 37.95 C +ATOM 98 CE3 TRP A 7 -3.026 20.789 1.325 1.00 37.95 C +ATOM 99 HE3 TRP A 7 -3.006 20.887 0.240 1.00 0.00 H +ATOM 100 CZ2 TRP A 7 -3.066 20.577 4.133 1.00 37.95 C +ATOM 101 HZ2 TRP A 7 -3.081 20.495 5.220 1.00 0.00 H +ATOM 102 CZ3 TRP A 7 -2.739 21.863 2.131 1.00 37.95 C +ATOM 103 HZ3 TRP A 7 -2.489 22.821 1.676 1.00 0.00 H +ATOM 104 CH2 TRP A 7 -2.761 21.752 3.517 1.00 37.95 C +ATOM 105 HH2 TRP A 7 -2.529 22.627 4.125 1.00 0.00 H +ATOM 106 N LYS A 8 -5.189 18.339 -2.858 1.00 25.89 N +ATOM 107 H LYS A 8 -5.100 19.311 -2.499 1.00 0.00 H +ATOM 108 CA LYS A 8 -5.148 18.129 -4.304 1.00 25.89 C +ATOM 109 HA LYS A 8 -5.019 17.074 -4.546 1.00 0.00 H +ATOM 110 C LYS A 8 -3.975 18.957 -4.812 1.00 25.89 C +ATOM 111 O LYS A 8 -3.754 20.081 -4.357 1.00 25.89 O +ATOM 112 CB LYS A 8 -6.461 18.538 -4.972 1.00 46.80 C +ATOM 113 HB1 LYS A 8 -6.349 18.398 -6.047 1.00 0.00 H +ATOM 114 HB2 LYS A 8 -7.246 17.879 -4.601 1.00 0.00 H +ATOM 115 CG LYS A 8 -6.895 19.953 -4.734 1.00 46.80 C +ATOM 116 HG1 LYS A 8 -6.958 20.141 -3.662 1.00 0.00 H +ATOM 117 HG2 LYS A 8 -6.173 20.637 -5.180 1.00 0.00 H +ATOM 118 CD LYS A 8 -8.249 20.163 -5.365 1.00 46.80 C +ATOM 119 HD1 LYS A 8 -8.141 20.126 -6.449 1.00 0.00 H +ATOM 120 HD2 LYS A 8 -8.916 19.364 -5.040 1.00 0.00 H +ATOM 121 CE LYS A 8 -8.862 21.499 -4.980 1.00 46.80 C +ATOM 122 HE1 LYS A 8 -8.420 22.284 -5.594 1.00 0.00 H +ATOM 123 HE2 LYS A 8 -8.650 21.699 -3.930 1.00 0.00 H +ATOM 124 NZ LYS A 8 -10.345 21.493 -5.187 1.00 46.80 N +ATOM 125 HZ1 LYS A 8 -10.553 21.308 -6.189 1.00 0.00 H +ATOM 126 HZ2 LYS A 8 -10.773 20.749 -4.600 1.00 0.00 H +ATOM 127 HZ3 LYS A 8 -10.735 22.418 -4.916 1.00 0.00 H +ATOM 128 N MET A 9 -3.193 18.380 -5.715 1.00 33.52 N +ATOM 129 H MET A 9 -3.428 17.430 -6.066 1.00 0.00 H +ATOM 130 CA MET A 9 -2.009 19.060 -6.222 1.00 33.52 C +ATOM 131 HA MET A 9 -1.524 19.474 -5.338 1.00 0.00 H +ATOM 132 C MET A 9 -2.254 20.282 -7.103 1.00 33.52 C +ATOM 133 O MET A 9 -3.220 20.336 -7.856 1.00 33.52 O +ATOM 134 CB MET A 9 -1.110 18.063 -6.924 1.00 20.15 C +ATOM 135 HB1 MET A 9 -1.063 17.154 -6.325 1.00 0.00 H +ATOM 136 HB2 MET A 9 -1.539 17.832 -7.899 1.00 0.00 H +ATOM 137 CG MET A 9 0.272 18.576 -7.121 1.00 20.15 C +ATOM 138 HG1 MET A 9 0.664 18.948 -6.175 1.00 0.00 H +ATOM 139 HG2 MET A 9 0.263 19.384 -7.852 1.00 0.00 H +ATOM 140 SD MET A 9 1.291 17.246 -7.710 1.00 20.15 S +ATOM 141 CE MET A 9 0.418 16.784 -9.162 1.00 20.15 C +ATOM 142 HE1 MET A 9 -0.593 16.476 -8.894 1.00 0.00 H +ATOM 143 HE2 MET A 9 0.371 17.634 -9.842 1.00 0.00 H +ATOM 144 HE3 MET A 9 0.935 15.956 -9.647 1.00 0.00 H +ATOM 145 N ARG A 10 -1.368 21.263 -7.004 1.00 47.62 N +ATOM 146 H ARG A 10 -0.560 21.146 -6.360 1.00 0.00 H +ATOM 147 CA ARG A 10 -1.485 22.497 -7.764 1.00 47.62 C +ATOM 148 HA ARG A 10 -2.471 22.512 -8.229 1.00 0.00 H +ATOM 149 C ARG A 10 -0.457 22.572 -8.885 1.00 47.62 C +ATOM 150 O ARG A 10 -0.785 22.945 -10.007 1.00 47.62 O +ATOM 151 CB ARG A 10 -1.350 23.701 -6.829 1.00 56.71 C +ATOM 152 HB1 ARG A 10 -2.167 23.667 -6.108 1.00 0.00 H +ATOM 153 HB2 ARG A 10 -0.399 23.620 -6.303 1.00 0.00 H +ATOM 154 CG ARG A 10 -1.392 25.043 -7.533 1.00 56.71 C +ATOM 155 HG1 ARG A 10 -0.433 25.211 -8.024 1.00 0.00 H +ATOM 156 HG2 ARG A 10 -2.183 25.020 -8.282 1.00 0.00 H +ATOM 157 CD ARG A 10 -1.660 26.202 -6.570 1.00 56.71 C +ATOM 158 HD1 ARG A 10 -2.537 25.952 -5.973 1.00 0.00 H +ATOM 159 HD2 ARG A 10 -1.867 27.094 -7.161 1.00 0.00 H +ATOM 160 NE ARG A 10 -0.558 26.505 -5.658 1.00 56.71 N +ATOM 161 HE ARG A 10 -0.757 26.485 -4.637 1.00 0.00 H +ATOM 162 CZ ARG A 10 0.681 26.805 -6.040 1.00 56.71 C +ATOM 163 NH1 ARG A 10 1.005 26.831 -7.328 1.00 56.71 N +ATOM 164 1HH1 ARG A 10 0.287 26.616 -8.049 1.00 0.00 H +ATOM 165 2HH1 ARG A 10 1.976 27.067 -7.615 1.00 0.00 H +ATOM 166 NH2 ARG A 10 1.585 27.149 -5.135 1.00 56.71 N +ATOM 167 1HH2 ARG A 10 1.326 27.184 -4.128 1.00 0.00 H +ATOM 168 2HH2 ARG A 10 2.554 27.384 -5.431 1.00 0.00 H +ATOM 169 N SER A 11 0.788 22.236 -8.576 1.00 19.67 N +ATOM 170 H SER A 11 1.008 21.949 -7.601 1.00 0.00 H +ATOM 171 CA SER A 11 1.854 22.259 -9.566 1.00 19.67 C +ATOM 172 HA SER A 11 1.443 22.069 -10.557 1.00 0.00 H +ATOM 173 C SER A 11 2.862 21.198 -9.178 1.00 19.67 C +ATOM 174 O SER A 11 2.735 20.589 -8.122 1.00 19.67 O +ATOM 175 CB SER A 11 2.539 23.621 -9.589 1.00 50.26 C +ATOM 176 HB1 SER A 11 1.781 24.404 -9.560 1.00 0.00 H +ATOM 177 HB2 SER A 11 3.121 23.714 -10.506 1.00 0.00 H +ATOM 178 OG SER A 11 3.399 23.767 -8.477 1.00 50.26 O +ATOM 179 HG SER A 11 4.091 23.060 -8.502 1.00 0.00 H +ATOM 180 N SER A 12 3.865 20.978 -10.014 1.00 20.67 N +ATOM 181 H SER A 12 3.925 21.528 -10.894 1.00 0.00 H +ATOM 182 CA SER A 12 4.877 19.988 -9.726 1.00 20.67 C +ATOM 183 HA SER A 12 5.159 20.060 -8.675 1.00 0.00 H +ATOM 184 C SER A 12 6.076 20.235 -10.612 1.00 20.67 C +ATOM 185 O SER A 12 5.935 20.278 -11.816 1.00 20.67 O +ATOM 186 CB SER A 12 4.342 18.607 -10.013 1.00 17.29 C +ATOM 187 HB1 SER A 12 3.780 18.620 -10.947 1.00 0.00 H +ATOM 188 HB2 SER A 12 3.687 18.293 -9.201 1.00 0.00 H +ATOM 189 OG SER A 12 5.426 17.703 -10.124 1.00 17.29 O +ATOM 190 HG SER A 12 6.020 17.990 -10.862 1.00 0.00 H +ATOM 191 N GLU A 13 7.259 20.371 -10.026 1.00 25.82 N +ATOM 192 H GLU A 13 7.327 20.297 -8.991 1.00 0.00 H +ATOM 193 CA GLU A 13 8.457 20.621 -10.802 1.00 25.82 C +ATOM 194 HA GLU A 13 8.230 20.686 -11.866 1.00 0.00 H +ATOM 195 C GLU A 13 9.406 19.476 -10.524 1.00 25.82 C +ATOM 196 O GLU A 13 9.510 19.044 -9.373 1.00 25.82 O +ATOM 197 CB GLU A 13 9.088 21.952 -10.379 1.00173.99 C +ATOM 198 HB1 GLU A 13 8.327 22.729 -10.458 1.00 0.00 H +ATOM 199 HB2 GLU A 13 9.407 21.862 -9.341 1.00 0.00 H +ATOM 200 CG GLU A 13 10.294 22.381 -11.211 1.00173.99 C +ATOM 201 HG1 GLU A 13 11.009 21.558 -11.238 1.00 0.00 H +ATOM 202 HG2 GLU A 13 9.957 22.601 -12.224 1.00 0.00 H +ATOM 203 CD GLU A 13 10.991 23.612 -10.652 1.00173.99 C +ATOM 204 OE1 GLU A 13 11.517 23.540 -9.519 1.00173.99 O +ATOM 205 OE2 GLU A 13 11.021 24.650 -11.348 1.00173.99 O +ATOM 206 N ASN A 14 9.987 18.917 -11.592 1.00 45.79 N +ATOM 207 H ASN A 14 9.724 19.284 -12.529 1.00 0.00 H +ATOM 208 CA ASN A 14 10.970 17.822 -11.543 1.00 45.79 C +ATOM 209 HA ASN A 14 11.050 17.639 -12.615 1.00 0.00 H +ATOM 210 C ASN A 14 10.642 16.394 -11.065 1.00 45.79 C +ATOM 211 O ASN A 14 11.503 15.737 -10.461 1.00 45.79 O +ATOM 212 CB ASN A 14 12.228 18.296 -10.822 1.00 60.32 C +ATOM 213 HB1 ASN A 14 11.940 19.000 -10.041 1.00 0.00 H +ATOM 214 HB2 ASN A 14 12.718 17.434 -10.369 1.00 0.00 H +ATOM 215 CG ASN A 14 13.193 18.968 -11.742 1.00 60.32 C +ATOM 216 OD1 ASN A 14 12.817 19.436 -12.813 1.00 60.32 O +ATOM 217 ND2 ASN A 14 14.459 19.012 -11.341 1.00 60.32 N +ATOM 218 1HD2 ASN A 14 15.180 19.457 -11.944 1.00 0.00 H +ATOM 219 2HD2 ASN A 14 14.729 18.601 -10.424 1.00 0.00 H +ATOM 220 N PHE A 15 9.461 15.864 -11.384 1.00 41.15 N +ATOM 221 H PHE A 15 8.770 16.410 -11.937 1.00 0.00 H +ATOM 222 CA PHE A 15 9.152 14.505 -10.945 1.00 41.15 C +ATOM 223 HA PHE A 15 9.547 14.394 -9.935 1.00 0.00 H +ATOM 224 C PHE A 15 9.815 13.485 -11.857 1.00 41.15 C +ATOM 225 O PHE A 15 10.363 12.487 -11.388 1.00 41.15 O +ATOM 226 CB PHE A 15 7.650 14.255 -10.892 1.00 27.14 C +ATOM 227 HB1 PHE A 15 7.182 15.083 -10.360 1.00 0.00 H +ATOM 228 HB2 PHE A 15 7.271 14.219 -11.913 1.00 0.00 H +ATOM 229 CG PHE A 15 7.272 12.967 -10.197 1.00 27.14 C +ATOM 230 CD1 PHE A 15 7.599 12.754 -8.867 1.00 27.14 C +ATOM 231 HD1 PHE A 15 8.143 13.522 -8.317 1.00 0.00 H +ATOM 232 CD2 PHE A 15 6.585 11.973 -10.865 1.00 27.14 C +ATOM 233 HD2 PHE A 15 6.317 12.114 -11.912 1.00 0.00 H +ATOM 234 CE1 PHE A 15 7.244 11.581 -8.230 1.00 27.14 C +ATOM 235 HE1 PHE A 15 7.507 11.429 -7.183 1.00 0.00 H +ATOM 236 CE2 PHE A 15 6.235 10.806 -10.224 1.00 27.14 C +ATOM 237 HE2 PHE A 15 5.692 10.031 -10.765 1.00 0.00 H +ATOM 238 CZ PHE A 15 6.566 10.614 -8.909 1.00 27.14 C +ATOM 239 HZ PHE A 15 6.287 9.688 -8.406 1.00 0.00 H +ATOM 240 N ASP A 16 9.786 13.756 -13.160 1.00 24.53 N +ATOM 241 H ASP A 16 9.324 14.629 -13.486 1.00 0.00 H +ATOM 242 CA ASP A 16 10.385 12.860 -14.143 1.00 24.53 C +ATOM 243 HA ASP A 16 9.995 11.851 -14.012 1.00 0.00 H +ATOM 244 C ASP A 16 11.888 12.861 -13.943 1.00 24.53 C +ATOM 245 O ASP A 16 12.532 11.825 -14.008 1.00 24.53 O +ATOM 246 CB ASP A 16 10.041 13.326 -15.559 1.00 63.07 C +ATOM 247 HB1 ASP A 16 8.962 13.462 -15.628 1.00 0.00 H +ATOM 248 HB2 ASP A 16 10.538 14.279 -15.742 1.00 0.00 H +ATOM 249 CG ASP A 16 10.476 12.336 -16.634 1.00 63.07 C +ATOM 250 OD1 ASP A 16 9.695 11.415 -16.954 1.00 63.07 O +ATOM 251 OD2 ASP A 16 11.590 12.491 -17.178 1.00 63.07 O +ATOM 252 N GLU A 17 12.446 14.036 -13.693 1.00 22.95 N +ATOM 253 H GLU A 17 11.851 14.888 -13.648 1.00 0.00 H +ATOM 254 CA GLU A 17 13.881 14.149 -13.481 1.00 22.95 C +ATOM 255 HA GLU A 17 14.404 13.702 -14.326 1.00 0.00 H +ATOM 256 C GLU A 17 14.277 13.397 -12.219 1.00 22.95 C +ATOM 257 O GLU A 17 15.377 12.850 -12.144 1.00 22.95 O +ATOM 258 CB GLU A 17 14.294 15.614 -13.402 1.00 57.04 C +ATOM 259 HB1 GLU A 17 13.616 16.200 -14.022 1.00 0.00 H +ATOM 260 HB2 GLU A 17 14.212 15.943 -12.366 1.00 0.00 H +ATOM 261 CG GLU A 17 15.712 15.855 -13.875 1.00 57.04 C +ATOM 262 HG1 GLU A 17 15.907 16.927 -13.860 1.00 0.00 H +ATOM 263 HG2 GLU A 17 16.398 15.352 -13.193 1.00 0.00 H +ATOM 264 CD GLU A 17 15.958 15.336 -15.282 1.00 57.04 C +ATOM 265 OE1 GLU A 17 14.997 15.290 -16.087 1.00 57.04 O +ATOM 266 OE2 GLU A 17 17.117 14.973 -15.582 1.00 57.04 O +ATOM 267 N LEU A 18 13.357 13.363 -11.247 1.00 26.04 N +ATOM 268 H LEU A 18 12.458 13.863 -11.399 1.00 0.00 H +ATOM 269 CA LEU A 18 13.554 12.656 -9.980 1.00 26.04 C +ATOM 270 HA LEU A 18 14.492 12.976 -9.526 1.00 0.00 H +ATOM 271 C LEU A 18 13.576 11.159 -10.264 1.00 26.04 C +ATOM 272 O LEU A 18 14.555 10.480 -9.968 1.00 26.04 O +ATOM 273 CB LEU A 18 12.410 12.967 -9.015 1.00 31.75 C +ATOM 274 HB1 LEU A 18 12.460 14.027 -8.766 1.00 0.00 H +ATOM 275 HB2 LEU A 18 11.472 12.759 -9.529 1.00 0.00 H +ATOM 276 CG LEU A 18 12.415 12.173 -7.702 1.00 31.75 C +ATOM 277 HG LEU A 18 12.538 11.116 -7.938 1.00 0.00 H +ATOM 278 CD1 LEU A 18 13.559 12.644 -6.839 1.00 31.75 C +ATOM 279 1HD1 LEU A 18 14.500 12.485 -7.366 1.00 0.00 H +ATOM 280 2HD1 LEU A 18 13.437 13.706 -6.624 1.00 0.00 H +ATOM 281 3HD1 LEU A 18 13.564 12.081 -5.906 1.00 0.00 H +ATOM 282 CD2 LEU A 18 11.104 12.334 -6.954 1.00 31.75 C +ATOM 283 1HD2 LEU A 18 10.947 13.387 -6.722 1.00 0.00 H +ATOM 284 2HD2 LEU A 18 10.285 11.971 -7.576 1.00 0.00 H +ATOM 285 3HD2 LEU A 18 11.142 11.759 -6.029 1.00 0.00 H +ATOM 286 N LEU A 19 12.486 10.652 -10.840 1.00 48.18 N +ATOM 287 H LEU A 19 11.688 11.287 -11.046 1.00 0.00 H +ATOM 288 CA LEU A 19 12.368 9.235 -11.194 1.00 48.18 C +ATOM 289 HA LEU A 19 12.408 8.663 -10.267 1.00 0.00 H +ATOM 290 C LEU A 19 13.522 8.787 -12.093 1.00 48.18 C +ATOM 291 O LEU A 19 14.051 7.689 -11.937 1.00 48.18 O +ATOM 292 CB LEU A 19 11.036 8.964 -11.899 1.00 15.63 C +ATOM 293 HB1 LEU A 19 11.014 9.566 -12.808 1.00 0.00 H +ATOM 294 HB2 LEU A 19 11.011 7.907 -12.164 1.00 0.00 H +ATOM 295 CG LEU A 19 9.767 9.274 -11.107 1.00 15.63 C +ATOM 296 HG LEU A 19 9.734 10.343 -10.895 1.00 0.00 H +ATOM 297 CD1 LEU A 19 8.543 8.894 -11.928 1.00 15.63 C +ATOM 298 1HD1 LEU A 19 8.538 9.465 -12.856 1.00 0.00 H +ATOM 299 2HD1 LEU A 19 8.576 7.828 -12.155 1.00 0.00 H +ATOM 300 3HD1 LEU A 19 7.641 9.117 -11.358 1.00 0.00 H +ATOM 301 CD2 LEU A 19 9.771 8.522 -9.780 1.00 15.63 C +ATOM 302 1HD2 LEU A 19 9.818 7.450 -9.971 1.00 0.00 H +ATOM 303 2HD2 LEU A 19 10.639 8.826 -9.194 1.00 0.00 H +ATOM 304 3HD2 LEU A 19 8.860 8.755 -9.229 1.00 0.00 H +ATOM 305 N LYS A 20 13.905 9.650 -13.028 1.00 49.46 N +ATOM 306 H LYS A 20 13.403 10.557 -13.112 1.00 0.00 H +ATOM 307 CA LYS A 20 15.002 9.367 -13.937 1.00 49.46 C +ATOM 308 HA LYS A 20 14.792 8.472 -14.523 1.00 0.00 H +ATOM 309 C LYS A 20 16.264 9.173 -13.096 1.00 49.46 C +ATOM 310 O LYS A 20 17.041 8.252 -13.337 1.00 49.46 O +ATOM 311 CB LYS A 20 15.194 10.537 -14.896 1.00 70.31 C +ATOM 312 HB1 LYS A 20 14.253 10.713 -15.417 1.00 0.00 H +ATOM 313 HB2 LYS A 20 15.456 11.420 -14.313 1.00 0.00 H +ATOM 314 CG LYS A 20 16.268 10.309 -15.921 1.00 70.31 C +ATOM 315 HG1 LYS A 20 16.876 9.458 -15.613 1.00 0.00 H +ATOM 316 HG2 LYS A 20 15.800 10.091 -16.881 1.00 0.00 H +ATOM 317 CD LYS A 20 17.168 11.531 -16.075 1.00 70.31 C +ATOM 318 HD1 LYS A 20 17.893 11.337 -16.866 1.00 0.00 H +ATOM 319 HD2 LYS A 20 16.553 12.388 -16.349 1.00 0.00 H +ATOM 320 CE LYS A 20 17.923 11.857 -14.781 1.00 70.31 C +ATOM 321 HE1 LYS A 20 18.359 10.936 -14.393 1.00 0.00 H +ATOM 322 HE2 LYS A 20 17.212 12.254 -14.056 1.00 0.00 H +ATOM 323 NZ LYS A 20 19.021 12.860 -14.970 1.00 70.31 N +ATOM 324 HZ1 LYS A 20 19.713 12.490 -15.652 1.00 0.00 H +ATOM 325 HZ2 LYS A 20 18.619 13.749 -15.330 1.00 0.00 H +ATOM 326 HZ3 LYS A 20 19.490 13.035 -14.058 1.00 0.00 H +ATOM 327 N ALA A 21 16.439 10.024 -12.086 1.00 69.54 N +ATOM 328 H ALA A 21 15.726 10.763 -11.923 1.00 0.00 H +ATOM 329 CA ALA A 21 17.599 9.954 -11.200 1.00 69.54 C +ATOM 330 HA ALA A 21 18.476 9.868 -11.841 1.00 0.00 H +ATOM 331 C ALA A 21 17.581 8.725 -10.297 1.00 69.54 C +ATOM 332 O ALA A 21 18.634 8.294 -9.822 1.00 69.54 O +ATOM 333 CB ALA A 21 17.702 11.215 -10.360 1.00 33.62 C +ATOM 334 HB1 ALA A 21 17.808 12.079 -11.016 1.00 0.00 H +ATOM 335 HB2 ALA A 21 16.800 11.323 -9.757 1.00 0.00 H +ATOM 336 HB3 ALA A 21 18.572 11.145 -9.707 1.00 0.00 H +ATOM 337 N LEU A 22 16.389 8.183 -10.039 1.00 68.65 N +ATOM 338 H LEU A 22 15.536 8.618 -10.445 1.00 0.00 H +ATOM 339 CA LEU A 22 16.253 6.994 -9.201 1.00 68.65 C +ATOM 340 HA LEU A 22 17.049 7.064 -8.460 1.00 0.00 H +ATOM 341 C LEU A 22 16.444 5.701 -9.976 1.00 68.65 C +ATOM 342 O LEU A 22 16.377 4.615 -9.397 1.00 68.65 O +ATOM 343 CB LEU A 22 14.904 6.961 -8.498 1.00 26.12 C +ATOM 344 HB1 LEU A 22 14.130 7.111 -9.250 1.00 0.00 H +ATOM 345 HB2 LEU A 22 14.785 5.976 -8.046 1.00 0.00 H +ATOM 346 CG LEU A 22 14.705 8.006 -7.405 1.00 26.12 C +ATOM 347 HG LEU A 22 14.658 9.000 -7.850 1.00 0.00 H +ATOM 348 CD1 LEU A 22 13.407 7.733 -6.680 1.00 26.12 C +ATOM 349 1HD1 LEU A 22 12.579 7.783 -7.388 1.00 0.00 H +ATOM 350 2HD1 LEU A 22 13.444 6.740 -6.233 1.00 0.00 H +ATOM 351 3HD1 LEU A 22 13.265 8.480 -5.899 1.00 0.00 H +ATOM 352 CD2 LEU A 22 15.865 7.965 -6.445 1.00 26.12 C +ATOM 353 1HD2 LEU A 22 15.926 6.975 -5.992 1.00 0.00 H +ATOM 354 2HD2 LEU A 22 16.789 8.177 -6.984 1.00 0.00 H +ATOM 355 3HD2 LEU A 22 15.717 8.714 -5.667 1.00 0.00 H +ATOM 356 N GLY A 23 16.615 5.819 -11.292 1.00 46.23 N +ATOM 357 H GLY A 23 16.584 6.762 -11.730 1.00 0.00 H +ATOM 358 CA GLY A 23 16.844 4.652 -12.125 1.00 46.23 C +ATOM 359 HA1 GLY A 23 17.607 4.927 -12.854 1.00 0.00 H +ATOM 360 HA2 GLY A 23 17.231 3.868 -11.474 1.00 0.00 H +ATOM 361 C GLY A 23 15.687 4.050 -12.902 1.00 46.23 C +ATOM 362 O GLY A 23 15.901 3.114 -13.669 1.00 46.23 O +ATOM 363 N VAL A 24 14.470 4.549 -12.714 1.00 36.70 N +ATOM 364 H VAL A 24 14.333 5.329 -12.039 1.00 0.00 H +ATOM 365 CA VAL A 24 13.317 4.014 -13.446 1.00 36.70 C +ATOM 366 HA VAL A 24 13.228 2.956 -13.202 1.00 0.00 H +ATOM 367 C VAL A 24 13.524 4.198 -14.959 1.00 36.70 C +ATOM 368 O VAL A 24 14.127 5.186 -15.393 1.00 36.70 O +ATOM 369 CB VAL A 24 12.024 4.746 -13.041 1.00 15.04 C +ATOM 370 HB VAL A 24 12.075 5.765 -13.424 1.00 0.00 H +ATOM 371 CG1 VAL A 24 10.822 4.062 -13.642 1.00 15.04 C +ATOM 372 1HG1 VAL A 24 10.908 4.067 -14.729 1.00 0.00 H +ATOM 373 2HG1 VAL A 24 10.775 3.033 -13.285 1.00 0.00 H +ATOM 374 3HG1 VAL A 24 9.917 4.593 -13.345 1.00 0.00 H +ATOM 375 CG2 VAL A 24 11.892 4.808 -11.535 1.00 15.04 C +ATOM 376 1HG2 VAL A 24 11.865 3.796 -11.132 1.00 0.00 H +ATOM 377 2HG2 VAL A 24 12.745 5.343 -11.119 1.00 0.00 H +ATOM 378 3HG2 VAL A 24 10.971 5.329 -11.273 1.00 0.00 H +ATOM 379 N ASN A 25 13.071 3.248 -15.769 1.00 52.75 N +ATOM 380 H ASN A 25 12.601 2.405 -15.383 1.00 0.00 H +ATOM 381 CA ASN A 25 13.244 3.407 -17.208 1.00 52.75 C +ATOM 382 HA ASN A 25 14.141 4.009 -17.356 1.00 0.00 H +ATOM 383 C ASN A 25 12.086 4.186 -17.846 1.00 52.75 C +ATOM 384 O ASN A 25 11.000 4.269 -17.271 1.00 52.75 O +ATOM 385 CB ASN A 25 13.492 2.064 -17.904 1.00 50.93 C +ATOM 386 HB1 ASN A 25 13.733 2.255 -18.950 1.00 0.00 H +ATOM 387 HB2 ASN A 25 14.338 1.575 -17.421 1.00 0.00 H +ATOM 388 CG ASN A 25 12.304 1.134 -17.848 1.00 50.93 C +ATOM 389 OD1 ASN A 25 11.148 1.559 -17.792 1.00 50.93 O +ATOM 390 ND2 ASN A 25 12.586 -0.158 -17.900 1.00 50.93 N +ATOM 391 1HD2 ASN A 25 11.817 -0.859 -17.894 1.00 0.00 H +ATOM 392 2HD2 ASN A 25 13.576 -0.473 -17.946 1.00 0.00 H +ATOM 393 N ALA A 26 12.332 4.753 -19.029 1.00 31.39 N +ATOM 394 H ALA A 26 13.269 4.614 -19.457 1.00 0.00 H +ATOM 395 CA ALA A 26 11.348 5.563 -19.756 1.00 31.39 C +ATOM 396 HA ALA A 26 11.172 6.430 -19.119 1.00 0.00 H +ATOM 397 C ALA A 26 9.978 4.928 -19.938 1.00 31.39 C +ATOM 398 O ALA A 26 8.966 5.627 -19.990 1.00 31.39 O +ATOM 399 CB ALA A 26 11.912 5.980 -21.105 1.00112.76 C +ATOM 400 HB1 ALA A 26 12.818 6.567 -20.953 1.00 0.00 H +ATOM 401 HB2 ALA A 26 12.147 5.091 -21.690 1.00 0.00 H +ATOM 402 HB3 ALA A 26 11.174 6.581 -21.636 1.00 0.00 H +ATOM 403 N MET A 27 9.949 3.607 -20.054 1.00 50.64 N +ATOM 404 H MET A 27 10.839 3.070 -20.017 1.00 0.00 H +ATOM 405 CA MET A 27 8.694 2.900 -20.232 1.00 50.64 C +ATOM 406 HA MET A 27 8.174 3.283 -21.110 1.00 0.00 H +ATOM 407 C MET A 27 7.815 3.119 -18.998 1.00 50.64 C +ATOM 408 O MET A 27 6.636 3.457 -19.122 1.00 50.64 O +ATOM 409 CB MET A 27 8.965 1.408 -20.445 1.00183.79 C +ATOM 410 HB1 MET A 27 10.043 1.263 -20.510 1.00 0.00 H +ATOM 411 HB2 MET A 27 8.579 0.865 -19.583 1.00 0.00 H +ATOM 412 CG MET A 27 8.330 0.825 -21.698 1.00183.79 C +ATOM 413 HG1 MET A 27 8.703 -0.190 -21.836 1.00 0.00 H +ATOM 414 HG2 MET A 27 8.621 1.437 -22.552 1.00 0.00 H +ATOM 415 SD MET A 27 6.529 0.769 -21.620 1.00183.79 S +ATOM 416 CE MET A 27 6.268 -0.899 -21.016 1.00183.79 C +ATOM 417 HE1 MET A 27 6.697 -1.611 -21.722 1.00 0.00 H +ATOM 418 HE2 MET A 27 6.751 -1.012 -20.045 1.00 0.00 H +ATOM 419 HE3 MET A 27 5.199 -1.084 -20.915 1.00 0.00 H +ATOM 420 N LEU A 28 8.427 2.979 -17.819 1.00 59.78 N +ATOM 421 H LEU A 28 9.441 2.746 -17.820 1.00 0.00 H +ATOM 422 CA LEU A 28 7.757 3.134 -16.520 1.00 59.78 C +ATOM 423 HA LEU A 28 6.771 2.689 -16.656 1.00 0.00 H +ATOM 424 C LEU A 28 7.504 4.572 -16.079 1.00 59.78 C +ATOM 425 O LEU A 28 6.460 4.867 -15.498 1.00 59.78 O +ATOM 426 CB LEU A 28 8.563 2.425 -15.445 1.00 26.46 C +ATOM 427 HB1 LEU A 28 9.577 2.825 -15.461 1.00 0.00 H +ATOM 428 HB2 LEU A 28 8.105 2.639 -14.479 1.00 0.00 H +ATOM 429 CG LEU A 28 8.645 0.915 -15.608 1.00 26.46 C +ATOM 430 HG LEU A 28 8.709 0.654 -16.664 1.00 0.00 H +ATOM 431 CD1 LEU A 28 9.889 0.400 -14.927 1.00 26.46 C +ATOM 432 1HD1 LEU A 28 10.767 0.862 -15.379 1.00 0.00 H +ATOM 433 2HD1 LEU A 28 9.851 0.649 -13.867 1.00 0.00 H +ATOM 434 3HD1 LEU A 28 9.945 -0.682 -15.045 1.00 0.00 H +ATOM 435 CD2 LEU A 28 7.385 0.273 -15.042 1.00 26.46 C +ATOM 436 1HD2 LEU A 28 7.297 0.520 -13.984 1.00 0.00 H +ATOM 437 2HD2 LEU A 28 6.514 0.650 -15.579 1.00 0.00 H +ATOM 438 3HD2 LEU A 28 7.446 -0.809 -15.160 1.00 0.00 H +ATOM 439 N ARG A 29 8.479 5.448 -16.306 1.00 29.70 N +ATOM 440 H ARG A 29 9.360 5.121 -16.751 1.00 0.00 H +ATOM 441 CA ARG A 29 8.344 6.857 -15.947 1.00 29.70 C +ATOM 442 HA ARG A 29 8.204 6.890 -14.867 1.00 0.00 H +ATOM 443 C ARG A 29 7.141 7.496 -16.621 1.00 29.70 C +ATOM 444 O ARG A 29 6.513 8.377 -16.047 1.00 29.70 O +ATOM 445 CB ARG A 29 9.597 7.645 -16.324 1.00 57.54 C +ATOM 446 HB1 ARG A 29 9.794 7.494 -17.385 1.00 0.00 H +ATOM 447 HB2 ARG A 29 9.410 8.702 -16.138 1.00 0.00 H +ATOM 448 CG ARG A 29 10.810 7.235 -15.553 1.00 57.54 C +ATOM 449 HG1 ARG A 29 10.522 7.029 -14.522 1.00 0.00 H +ATOM 450 HG2 ARG A 29 11.227 6.332 -16.000 1.00 0.00 H +ATOM 451 CD ARG A 29 11.855 8.313 -15.563 1.00 57.54 C +ATOM 452 HD1 ARG A 29 12.449 8.227 -14.653 1.00 0.00 H +ATOM 453 HD2 ARG A 29 11.353 9.281 -15.578 1.00 0.00 H +ATOM 454 NE ARG A 29 12.753 8.239 -16.711 1.00 57.54 N +ATOM 455 HE ARG A 29 13.562 7.587 -16.653 1.00 0.00 H +ATOM 456 CZ ARG A 29 12.607 8.949 -17.827 1.00 57.54 C +ATOM 457 NH1 ARG A 29 11.586 9.788 -17.965 1.00 57.54 N +ATOM 458 1HH1 ARG A 29 10.893 9.894 -17.197 1.00 0.00 H +ATOM 459 2HH1 ARG A 29 11.480 10.339 -18.841 1.00 0.00 H +ATOM 460 NH2 ARG A 29 13.516 8.858 -18.794 1.00 57.54 N +ATOM 461 1HH2 ARG A 29 14.339 8.233 -18.677 1.00 0.00 H +ATOM 462 2HH2 ARG A 29 13.404 9.412 -19.667 1.00 0.00 H +ATOM 463 N LYS A 30 6.827 7.055 -17.841 1.00 28.65 N +ATOM 464 H LYS A 30 7.404 6.306 -18.274 1.00 0.00 H +ATOM 465 CA LYS A 30 5.695 7.598 -18.582 1.00 28.65 C +ATOM 466 HA LYS A 30 5.793 8.683 -18.617 1.00 0.00 H +ATOM 467 C LYS A 30 4.406 7.217 -17.876 1.00 28.65 C +ATOM 468 O LYS A 30 3.432 7.969 -17.913 1.00 28.65 O +ATOM 469 CB LYS A 30 5.674 7.084 -20.026 1.00111.84 C +ATOM 470 HB1 LYS A 30 5.153 7.816 -20.643 1.00 0.00 H +ATOM 471 HB2 LYS A 30 6.704 6.988 -20.370 1.00 0.00 H +ATOM 472 CG LYS A 30 4.988 5.743 -20.197 1.00111.84 C +ATOM 473 HG1 LYS A 30 5.690 4.951 -19.937 1.00 0.00 H +ATOM 474 HG2 LYS A 30 4.128 5.698 -19.529 1.00 0.00 H +ATOM 475 CD LYS A 30 4.516 5.534 -21.623 1.00111.84 C +ATOM 476 HD1 LYS A 30 4.203 6.492 -22.038 1.00 0.00 H +ATOM 477 HD2 LYS A 30 5.340 5.135 -22.215 1.00 0.00 H +ATOM 478 CE LYS A 30 3.341 4.557 -21.682 1.00111.84 C +ATOM 479 HE1 LYS A 30 3.645 3.617 -21.221 1.00 0.00 H +ATOM 480 HE2 LYS A 30 3.085 4.382 -22.727 1.00 0.00 H +ATOM 481 NZ LYS A 30 2.125 5.072 -20.968 1.00111.84 N +ATOM 482 HZ1 LYS A 30 2.355 5.235 -19.967 1.00 0.00 H +ATOM 483 HZ2 LYS A 30 1.820 5.965 -21.405 1.00 0.00 H +ATOM 484 HZ3 LYS A 30 1.360 4.371 -21.039 1.00 0.00 H +ATOM 485 N VAL A 31 4.419 6.061 -17.210 1.00 29.20 N +ATOM 486 H VAL A 31 5.292 5.496 -17.201 1.00 0.00 H +ATOM 487 CA VAL A 31 3.244 5.562 -16.491 1.00 29.20 C +ATOM 488 HA VAL A 31 2.390 5.696 -17.155 1.00 0.00 H +ATOM 489 C VAL A 31 3.133 6.309 -15.189 1.00 29.20 C +ATOM 490 O VAL A 31 2.071 6.839 -14.847 1.00 29.20 O +ATOM 491 CB VAL A 31 3.368 4.067 -16.096 1.00 22.90 C +ATOM 492 HB VAL A 31 3.915 4.004 -15.155 1.00 0.00 H +ATOM 493 CG1 VAL A 31 1.988 3.467 -15.892 1.00 22.90 C +ATOM 494 1HG1 VAL A 31 1.472 4.007 -15.098 1.00 0.00 H +ATOM 495 2HG1 VAL A 31 1.418 3.548 -16.817 1.00 0.00 H +ATOM 496 3HG1 VAL A 31 2.087 2.417 -15.615 1.00 0.00 H +ATOM 497 CG2 VAL A 31 4.158 3.291 -17.117 1.00 22.90 C +ATOM 498 1HG2 VAL A 31 3.659 3.353 -18.084 1.00 0.00 H +ATOM 499 2HG2 VAL A 31 5.160 3.712 -17.196 1.00 0.00 H +ATOM 500 3HG2 VAL A 31 4.224 2.248 -16.807 1.00 0.00 H +ATOM 501 N ALA A 32 4.253 6.311 -14.465 1.00 28.24 N +ATOM 502 H ALA A 32 5.089 5.829 -14.852 1.00 0.00 H +ATOM 503 CA ALA A 32 4.368 6.952 -13.162 1.00 28.24 C +ATOM 504 HA ALA A 32 3.733 6.418 -12.455 1.00 0.00 H +ATOM 505 C ALA A 32 3.888 8.396 -13.221 1.00 28.24 C +ATOM 506 O ALA A 32 2.853 8.737 -12.663 1.00 28.24 O +ATOM 507 CB ALA A 32 5.815 6.886 -12.677 1.00 19.77 C +ATOM 508 HB1 ALA A 32 6.122 5.843 -12.594 1.00 0.00 H +ATOM 509 HB2 ALA A 32 6.460 7.400 -13.390 1.00 0.00 H +ATOM 510 HB3 ALA A 32 5.892 7.367 -11.702 1.00 0.00 H +ATOM 511 N VAL A 33 4.638 9.224 -13.933 1.00 19.04 N +ATOM 512 H VAL A 33 5.493 8.852 -14.394 1.00 0.00 H +ATOM 513 CA VAL A 33 4.315 10.624 -14.094 1.00 19.04 C +ATOM 514 HA VAL A 33 4.494 11.109 -13.134 1.00 0.00 H +ATOM 515 C VAL A 33 2.850 10.845 -14.458 1.00 19.04 C +ATOM 516 O VAL A 33 2.159 11.601 -13.795 1.00 19.04 O +ATOM 517 CB VAL A 33 5.202 11.236 -15.174 1.00 19.29 C +ATOM 518 HB VAL A 33 5.112 10.647 -16.087 1.00 0.00 H +ATOM 519 CG1 VAL A 33 4.755 12.642 -15.476 1.00 19.29 C +ATOM 520 1HG1 VAL A 33 3.723 12.626 -15.826 1.00 0.00 H +ATOM 521 2HG1 VAL A 33 4.824 13.246 -14.571 1.00 0.00 H +ATOM 522 3HG1 VAL A 33 5.396 13.068 -16.248 1.00 0.00 H +ATOM 523 CG2 VAL A 33 6.665 11.209 -14.730 1.00 19.29 C +ATOM 524 1HG2 VAL A 33 6.775 11.782 -13.809 1.00 0.00 H +ATOM 525 2HG2 VAL A 33 6.972 10.178 -14.556 1.00 0.00 H +ATOM 526 3HG2 VAL A 33 7.288 11.648 -15.509 1.00 0.00 H +ATOM 527 N ALA A 34 2.366 10.160 -15.482 1.00 30.37 N +ATOM 528 H ALA A 34 2.982 9.497 -15.994 1.00 0.00 H +ATOM 529 CA ALA A 34 0.979 10.324 -15.900 1.00 30.37 C +ATOM 530 HA ALA A 34 0.866 11.355 -16.234 1.00 0.00 H +ATOM 531 C ALA A 34 -0.015 10.114 -14.755 1.00 30.37 C +ATOM 532 O ALA A 34 -0.918 10.929 -14.541 1.00 30.37 O +ATOM 533 CB ALA A 34 0.669 9.377 -17.032 1.00 20.54 C +ATOM 534 HB1 ALA A 34 1.327 9.592 -17.874 1.00 0.00 H +ATOM 535 HB2 ALA A 34 0.826 8.351 -16.699 1.00 0.00 H +ATOM 536 HB3 ALA A 34 -0.369 9.506 -17.338 1.00 0.00 H +ATOM 537 N ALA A 35 0.166 9.019 -14.018 1.00 44.01 N +ATOM 538 H ALA A 35 0.957 8.386 -14.251 1.00 0.00 H +ATOM 539 CA ALA A 35 -0.705 8.670 -12.891 1.00 44.01 C +ATOM 540 HA ALA A 35 -1.742 8.807 -13.198 1.00 0.00 H +ATOM 541 C ALA A 35 -0.443 9.573 -11.696 1.00 44.01 C +ATOM 542 O ALA A 35 -1.350 9.930 -10.943 1.00 44.01 O +ATOM 543 CB ALA A 35 -0.466 7.223 -12.502 1.00 45.58 C +ATOM 544 HB1 ALA A 35 -0.691 6.578 -13.351 1.00 0.00 H +ATOM 545 HB2 ALA A 35 0.577 7.094 -12.212 1.00 0.00 H +ATOM 546 HB3 ALA A 35 -1.113 6.962 -11.664 1.00 0.00 H +ATOM 547 N ALA A 36 0.820 9.958 -11.576 1.00 25.68 N +ATOM 548 H ALA A 36 1.496 9.637 -12.298 1.00 0.00 H +ATOM 549 CA ALA A 36 1.319 10.795 -10.507 1.00 25.68 C +ATOM 550 HA ALA A 36 0.841 10.499 -9.573 1.00 0.00 H +ATOM 551 C ALA A 36 0.989 12.253 -10.758 1.00 25.68 C +ATOM 552 O ALA A 36 1.577 13.136 -10.131 1.00 25.68 O +ATOM 553 CB ALA A 36 2.815 10.617 -10.404 1.00 4.53 C +ATOM 554 HB1 ALA A 36 3.041 9.572 -10.191 1.00 0.00 H +ATOM 555 HB2 ALA A 36 3.280 10.906 -11.347 1.00 0.00 H +ATOM 556 HB3 ALA A 36 3.200 11.245 -9.600 1.00 0.00 H +ATOM 557 N SER A 37 0.082 12.498 -11.703 1.00 30.75 N +ATOM 558 H SER A 37 -0.346 11.693 -12.203 1.00 0.00 H +ATOM 559 CA SER A 37 -0.335 13.847 -12.065 1.00 30.75 C +ATOM 560 HA SER A 37 0.429 14.533 -11.699 1.00 0.00 H +ATOM 561 C SER A 37 -1.653 14.213 -11.420 1.00 30.75 C +ATOM 562 O SER A 37 -2.028 15.387 -11.373 1.00 30.75 O +ATOM 563 CB SER A 37 -0.455 13.979 -13.576 1.00 51.61 C +ATOM 564 HB1 SER A 37 -0.921 14.934 -13.819 1.00 0.00 H +ATOM 565 HB2 SER A 37 -1.071 13.167 -13.962 1.00 0.00 H +ATOM 566 OG SER A 37 0.825 13.918 -14.169 1.00 51.61 O +ATOM 567 HG SER A 37 1.248 13.050 -13.950 1.00 0.00 H +ATOM 568 N LYS A 38 -2.377 13.199 -10.964 1.00 43.37 N +ATOM 569 H LYS A 38 -2.026 12.227 -11.080 1.00 0.00 H +ATOM 570 CA LYS A 38 -3.650 13.423 -10.306 1.00 43.37 C +ATOM 571 HA LYS A 38 -3.727 14.481 -10.055 1.00 0.00 H +ATOM 572 C LYS A 38 -3.725 12.625 -9.010 1.00 43.37 C +ATOM 573 O LYS A 38 -4.532 11.694 -8.874 1.00 43.37 O +ATOM 574 CB LYS A 38 -4.819 13.090 -11.239 1.00131.28 C +ATOM 575 HB1 LYS A 38 -4.614 12.138 -11.728 1.00 0.00 H +ATOM 576 HB2 LYS A 38 -5.727 13.003 -10.642 1.00 0.00 H +ATOM 577 CG LYS A 38 -5.041 14.146 -12.308 1.00131.28 C +ATOM 578 HG1 LYS A 38 -5.050 15.127 -11.834 1.00 0.00 H +ATOM 579 HG2 LYS A 38 -4.220 14.097 -13.024 1.00 0.00 H +ATOM 580 CD LYS A 38 -6.346 13.953 -13.051 1.00131.28 C +ATOM 581 HD1 LYS A 38 -6.254 13.102 -13.726 1.00 0.00 H +ATOM 582 HD2 LYS A 38 -7.144 13.762 -12.334 1.00 0.00 H +ATOM 583 CE LYS A 38 -6.679 15.196 -13.854 1.00131.28 C +ATOM 584 HE1 LYS A 38 -5.890 15.365 -14.587 1.00 0.00 H +ATOM 585 HE2 LYS A 38 -6.734 16.049 -13.178 1.00 0.00 H +ATOM 586 NZ LYS A 38 -7.974 15.062 -14.565 1.00131.28 N +ATOM 587 HZ1 LYS A 38 -7.928 14.254 -15.218 1.00 0.00 H +ATOM 588 HZ2 LYS A 38 -8.734 14.907 -13.872 1.00 0.00 H +ATOM 589 HZ3 LYS A 38 -8.165 15.932 -15.102 1.00 0.00 H +ATOM 590 N PRO A 39 -2.842 12.952 -8.051 1.00 27.60 N +ATOM 591 CA PRO A 39 -2.872 12.226 -6.787 1.00 27.60 C +ATOM 592 HA PRO A 39 -3.156 11.178 -6.887 1.00 0.00 H +ATOM 593 C PRO A 39 -3.882 12.852 -5.846 1.00 27.60 C +ATOM 594 O PRO A 39 -4.177 14.045 -5.936 1.00 27.60 O +ATOM 595 CB PRO A 39 -1.464 12.429 -6.262 1.00 16.00 C +ATOM 596 HB1 PRO A 39 -1.430 12.333 -5.177 1.00 0.00 H +ATOM 597 HB2 PRO A 39 -0.770 11.718 -6.710 1.00 0.00 H +ATOM 598 CG PRO A 39 -1.159 13.824 -6.690 1.00 16.00 C +ATOM 599 HG1 PRO A 39 -1.670 14.549 -6.057 1.00 0.00 H +ATOM 600 HG2 PRO A 39 -0.086 14.016 -6.667 1.00 0.00 H +ATOM 601 CD PRO A 39 -1.688 13.868 -8.102 1.00 16.00 C +ATOM 602 HD1 PRO A 39 -0.940 13.517 -8.812 1.00 0.00 H +ATOM 603 HD2 PRO A 39 -1.999 14.877 -8.373 1.00 0.00 H +ATOM 604 N HIS A 40 -4.490 12.014 -5.016 1.00 34.56 N +ATOM 605 H HIS A 40 -4.290 10.996 -5.085 1.00 0.00 H +ATOM 606 CA HIS A 40 -5.425 12.484 -4.017 1.00 34.56 C +ATOM 607 HA HIS A 40 -5.711 13.527 -4.157 1.00 0.00 H +ATOM 608 C HIS A 40 -4.674 12.186 -2.738 1.00 34.56 C +ATOM 609 O HIS A 40 -4.031 11.148 -2.624 1.00 34.56 O +ATOM 610 CB HIS A 40 -6.734 11.706 -4.042 1.00 66.38 C +ATOM 611 HB1 HIS A 40 -7.035 11.567 -5.081 1.00 0.00 H +ATOM 612 HB2 HIS A 40 -6.567 10.733 -3.580 1.00 0.00 H +ATOM 613 CG HIS A 40 -7.844 12.393 -3.314 1.00 66.38 C +ATOM 614 ND1 HIS A 40 -8.717 11.730 -2.479 1.00 66.38 N +ATOM 615 CD2 HIS A 40 -8.230 13.695 -3.304 1.00 66.38 C +ATOM 616 HD2 HIS A 40 -7.763 14.513 -3.853 1.00 0.00 H +ATOM 617 CE1 HIS A 40 -9.595 12.589 -1.986 1.00 66.38 C +ATOM 618 HE1 HIS A 40 -10.406 12.349 -1.298 1.00 0.00 H +ATOM 619 NE2 HIS A 40 -9.320 13.788 -2.472 1.00 66.38 N +ATOM 620 N VAL A 41 -4.730 13.104 -1.788 1.00 18.19 N +ATOM 621 H VAL A 41 -5.292 13.965 -1.944 1.00 0.00 H +ATOM 622 CA VAL A 41 -4.024 12.936 -0.533 1.00 18.19 C +ATOM 623 HA VAL A 41 -3.718 11.892 -0.471 1.00 0.00 H +ATOM 624 C VAL A 41 -4.918 13.250 0.655 1.00 18.19 C +ATOM 625 O VAL A 41 -5.618 14.261 0.664 1.00 18.19 O +ATOM 626 CB VAL A 41 -2.770 13.847 -0.487 1.00 19.08 C +ATOM 627 HB VAL A 41 -3.054 14.823 -0.880 1.00 0.00 H +ATOM 628 CG1 VAL A 41 -2.278 14.008 0.925 1.00 19.08 C +ATOM 629 1HG1 VAL A 41 -3.063 14.459 1.533 1.00 0.00 H +ATOM 630 2HG1 VAL A 41 -2.018 13.031 1.331 1.00 0.00 H +ATOM 631 3HG1 VAL A 41 -1.398 14.651 0.931 1.00 0.00 H +ATOM 632 CG2 VAL A 41 -1.653 13.262 -1.341 1.00 19.08 C +ATOM 633 1HG2 VAL A 41 -1.388 12.275 -0.963 1.00 0.00 H +ATOM 634 2HG2 VAL A 41 -1.993 13.178 -2.373 1.00 0.00 H +ATOM 635 3HG2 VAL A 41 -0.782 13.916 -1.295 1.00 0.00 H +ATOM 636 N GLU A 42 -4.957 12.322 1.609 1.00 55.03 N +ATOM 637 H GLU A 42 -4.426 11.438 1.473 1.00 0.00 H +ATOM 638 CA GLU A 42 -5.718 12.503 2.836 1.00 55.03 C +ATOM 639 HA GLU A 42 -6.256 13.451 2.811 1.00 0.00 H +ATOM 640 C GLU A 42 -4.696 12.434 3.968 1.00 55.03 C +ATOM 641 O GLU A 42 -3.853 11.533 4.015 1.00 55.03 O +ATOM 642 CB GLU A 42 -6.779 11.418 3.027 1.00101.35 C +ATOM 643 HB1 GLU A 42 -7.284 11.249 2.076 1.00 0.00 H +ATOM 644 HB2 GLU A 42 -6.287 10.498 3.344 1.00 0.00 H +ATOM 645 CG GLU A 42 -7.824 11.807 4.078 1.00101.35 C +ATOM 646 HG1 GLU A 42 -7.337 12.426 4.831 1.00 0.00 H +ATOM 647 HG2 GLU A 42 -8.606 12.385 3.585 1.00 0.00 H +ATOM 648 CD GLU A 42 -8.476 10.626 4.781 1.00101.35 C +ATOM 649 OE1 GLU A 42 -8.572 9.531 4.185 1.00101.35 O +ATOM 650 OE2 GLU A 42 -8.903 10.805 5.943 1.00101.35 O +ATOM 651 N ILE A 43 -4.744 13.415 4.855 1.00 45.24 N +ATOM 652 H ILE A 43 -5.459 14.163 4.750 1.00 0.00 H +ATOM 653 CA ILE A 43 -3.821 13.466 5.967 1.00 45.24 C +ATOM 654 HA ILE A 43 -3.243 12.542 5.972 1.00 0.00 H +ATOM 655 C ILE A 43 -4.592 13.605 7.269 1.00 45.24 C +ATOM 656 O ILE A 43 -5.471 14.467 7.379 1.00 45.24 O +ATOM 657 CB ILE A 43 -2.847 14.666 5.824 1.00 33.36 C +ATOM 658 HB ILE A 43 -3.425 15.534 5.506 1.00 0.00 H +ATOM 659 CG1 ILE A 43 -1.783 14.369 4.766 1.00 33.36 C +ATOM 660 1HG1 ILE A 43 -1.234 13.477 5.067 1.00 0.00 H +ATOM 661 2HG1 ILE A 43 -2.282 14.183 3.815 1.00 0.00 H +ATOM 662 CG2 ILE A 43 -2.183 14.995 7.164 1.00 33.36 C +ATOM 663 1HG2 ILE A 43 -2.950 15.251 7.895 1.00 0.00 H +ATOM 664 2HG2 ILE A 43 -1.622 14.128 7.513 1.00 0.00 H +ATOM 665 3HG2 ILE A 43 -1.506 15.839 7.035 1.00 0.00 H +ATOM 666 CD1 ILE A 43 -0.798 15.498 4.579 1.00 33.36 C +ATOM 667 1HD1 ILE A 43 -1.331 16.396 4.267 1.00 0.00 H +ATOM 668 2HD1 ILE A 43 -0.283 15.689 5.520 1.00 0.00 H +ATOM 669 3HD1 ILE A 43 -0.071 15.222 3.815 1.00 0.00 H +ATOM 670 N ARG A 44 -4.300 12.707 8.216 1.00 31.45 N +ATOM 671 H ARG A 44 -3.610 11.961 7.992 1.00 0.00 H +ATOM 672 CA ARG A 44 -4.901 12.719 9.552 1.00 31.45 C +ATOM 673 HA ARG A 44 -5.719 13.434 9.645 1.00 0.00 H +ATOM 674 C ARG A 44 -3.729 13.041 10.472 1.00 31.45 C +ATOM 675 O ARG A 44 -2.650 12.461 10.313 1.00 31.45 O +ATOM 676 CB ARG A 44 -5.492 11.350 9.886 1.00 69.29 C +ATOM 677 HB1 ARG A 44 -4.693 10.610 9.853 1.00 0.00 H +ATOM 678 HB2 ARG A 44 -5.908 11.388 10.893 1.00 0.00 H +ATOM 679 CG ARG A 44 -6.588 10.921 8.926 1.00 69.29 C +ATOM 680 HG1 ARG A 44 -6.902 11.787 8.343 1.00 0.00 H +ATOM 681 HG2 ARG A 44 -6.189 10.159 8.257 1.00 0.00 H +ATOM 682 CD ARG A 44 -7.798 10.353 9.647 1.00 69.29 C +ATOM 683 HD1 ARG A 44 -8.652 10.373 8.969 1.00 0.00 H +ATOM 684 HD2 ARG A 44 -8.011 10.974 10.517 1.00 0.00 H +ATOM 685 NE ARG A 44 -7.584 8.981 10.091 1.00 69.29 N +ATOM 686 HE ARG A 44 -7.293 8.829 11.078 1.00 0.00 H +ATOM 687 CZ ARG A 44 -7.737 7.911 9.315 1.00 69.29 C +ATOM 688 NH1 ARG A 44 -8.110 8.053 8.048 1.00 69.29 N +ATOM 689 1HH1 ARG A 44 -8.283 9.002 7.660 1.00 0.00 H +ATOM 690 2HH1 ARG A 44 -8.229 7.215 7.444 1.00 0.00 H +ATOM 691 NH2 ARG A 44 -7.505 6.695 9.806 1.00 69.29 N +ATOM 692 1HH2 ARG A 44 -7.204 6.582 10.795 1.00 0.00 H +ATOM 693 2HH2 ARG A 44 -7.624 5.858 9.200 1.00 0.00 H +ATOM 694 N GLN A 45 -3.909 13.996 11.383 1.00 49.04 N +ATOM 695 H GLN A 45 -4.830 14.473 11.453 1.00 0.00 H +ATOM 696 CA GLN A 45 -2.822 14.382 12.289 1.00 49.04 C +ATOM 697 HA GLN A 45 -2.202 13.486 12.318 1.00 0.00 H +ATOM 698 C GLN A 45 -3.217 14.689 13.727 1.00 49.04 C +ATOM 699 O GLN A 45 -3.955 15.647 13.978 1.00 49.04 O +ATOM 700 CB GLN A 45 -2.068 15.604 11.752 1.00 39.30 C +ATOM 701 HB1 GLN A 45 -1.557 15.322 10.831 1.00 0.00 H +ATOM 702 HB2 GLN A 45 -2.789 16.394 11.540 1.00 0.00 H +ATOM 703 CG GLN A 45 -1.031 16.140 12.744 1.00 39.30 C +ATOM 704 HG1 GLN A 45 -1.431 16.032 13.752 1.00 0.00 H +ATOM 705 HG2 GLN A 45 -0.123 15.544 12.649 1.00 0.00 H +ATOM 706 CD GLN A 45 -0.675 17.592 12.524 1.00 39.30 C +ATOM 707 OE1 GLN A 45 0.481 17.988 12.663 1.00 39.30 O +ATOM 708 NE2 GLN A 45 -1.675 18.405 12.222 1.00 39.30 N +ATOM 709 1HE2 GLN A 45 -1.498 19.422 12.093 1.00 0.00 H +ATOM 710 2HE2 GLN A 45 -2.638 18.027 12.114 1.00 0.00 H +ATOM 711 N ASP A 46 -2.644 13.936 14.667 1.00 83.25 N +ATOM 712 H ASP A 46 -1.995 13.178 14.374 1.00 0.00 H +ATOM 713 CA ASP A 46 -2.893 14.135 16.095 1.00 83.25 C +ATOM 714 HA ASP A 46 -3.619 14.940 16.210 1.00 0.00 H +ATOM 715 C ASP A 46 -1.590 14.523 16.791 1.00 83.25 C +ATOM 716 O ASP A 46 -0.865 13.675 17.309 1.00 83.25 O +ATOM 717 CB ASP A 46 -3.497 12.871 16.743 1.00 85.21 C +ATOM 718 HB1 ASP A 46 -4.477 12.690 16.301 1.00 0.00 H +ATOM 719 HB2 ASP A 46 -2.842 12.026 16.531 1.00 0.00 H +ATOM 720 CG ASP A 46 -3.663 12.991 18.272 1.00 85.21 C +ATOM 721 OD1 ASP A 46 -3.825 14.123 18.785 1.00 85.21 O +ATOM 722 OD2 ASP A 46 -3.633 11.940 18.960 1.00 85.21 O +ATOM 723 N GLY A 47 -1.285 15.812 16.769 1.00 27.31 N +ATOM 724 H GLY A 47 -1.914 16.479 16.277 1.00 0.00 H +ATOM 725 CA GLY A 47 -0.089 16.307 17.420 1.00 27.31 C +ATOM 726 HA1 GLY A 47 -0.160 17.394 17.467 1.00 0.00 H +ATOM 727 HA2 GLY A 47 -0.067 15.902 18.432 1.00 0.00 H +ATOM 728 C GLY A 47 1.214 15.958 16.755 1.00 27.31 C +ATOM 729 O GLY A 47 1.864 16.824 16.193 1.00 27.31 O +ATOM 730 N ASP A 48 1.641 14.714 16.895 1.00 29.93 N +ATOM 731 H ASP A 48 1.075 14.046 17.456 1.00 0.00 H +ATOM 732 CA ASP A 48 2.884 14.252 16.285 1.00 29.93 C +ATOM 733 HA ASP A 48 3.228 15.004 15.574 1.00 0.00 H +ATOM 734 C ASP A 48 2.617 12.932 15.586 1.00 29.93 C +ATOM 735 O ASP A 48 3.517 12.347 15.003 1.00 29.93 O +ATOM 736 CB ASP A 48 3.983 14.057 17.338 1.00 56.39 C +ATOM 737 HB1 ASP A 48 3.518 13.732 18.269 1.00 0.00 H +ATOM 738 HB2 ASP A 48 4.667 13.284 16.986 1.00 0.00 H +ATOM 739 CG ASP A 48 4.784 15.325 17.613 1.00 56.39 C +ATOM 740 OD1 ASP A 48 4.347 16.441 17.242 1.00 56.39 O +ATOM 741 OD2 ASP A 48 5.873 15.200 18.209 1.00 56.39 O +ATOM 742 N GLN A 49 1.392 12.434 15.719 1.00 35.39 N +ATOM 743 H GLN A 49 0.698 12.955 16.292 1.00 0.00 H +ATOM 744 CA GLN A 49 0.990 11.187 15.091 1.00 35.39 C +ATOM 745 HA GLN A 49 1.819 10.491 14.961 1.00 0.00 H +ATOM 746 C GLN A 49 0.391 11.624 13.772 1.00 35.39 C +ATOM 747 O GLN A 49 -0.446 12.524 13.736 1.00 35.39 O +ATOM 748 CB GLN A 49 -0.038 10.442 15.956 1.00 85.03 C +ATOM 749 HB1 GLN A 49 -0.853 11.127 16.188 1.00 0.00 H +ATOM 750 HB2 GLN A 49 -0.425 9.600 15.382 1.00 0.00 H +ATOM 751 CG GLN A 49 0.537 9.904 17.280 1.00 85.03 C +ATOM 752 HG1 GLN A 49 0.925 8.901 17.106 1.00 0.00 H +ATOM 753 HG2 GLN A 49 1.351 10.558 17.594 1.00 0.00 H +ATOM 754 CD GLN A 49 -0.493 9.836 18.407 1.00 85.03 C +ATOM 755 OE1 GLN A 49 -1.224 8.853 18.539 1.00 85.03 O +ATOM 756 NE2 GLN A 49 -0.548 10.886 19.227 1.00 85.03 N +ATOM 757 1HE2 GLN A 49 -1.227 10.896 20.015 1.00 0.00 H +ATOM 758 2HE2 GLN A 49 0.088 11.695 19.079 1.00 0.00 H +ATOM 759 N PHE A 50 0.893 11.041 12.690 1.00 38.42 N +ATOM 760 H PHE A 50 1.636 10.323 12.809 1.00 0.00 H +ATOM 761 CA PHE A 50 0.446 11.365 11.346 1.00 38.42 C +ATOM 762 HA PHE A 50 -0.403 12.041 11.445 1.00 0.00 H +ATOM 763 C PHE A 50 0.049 10.111 10.595 1.00 38.42 C +ATOM 764 O PHE A 50 0.638 9.044 10.791 1.00 38.42 O +ATOM 765 CB PHE A 50 1.582 12.019 10.546 1.00 35.17 C +ATOM 766 HB1 PHE A 50 2.497 11.457 10.734 1.00 0.00 H +ATOM 767 HB2 PHE A 50 1.331 11.957 9.487 1.00 0.00 H +ATOM 768 CG PHE A 50 1.841 13.466 10.884 1.00 35.17 C +ATOM 769 CD1 PHE A 50 2.762 13.814 11.863 1.00 35.17 C +ATOM 770 HD1 PHE A 50 3.271 13.032 12.426 1.00 0.00 H +ATOM 771 CD2 PHE A 50 1.204 14.479 10.185 1.00 35.17 C +ATOM 772 HD2 PHE A 50 0.476 14.227 9.414 1.00 0.00 H +ATOM 773 CE1 PHE A 50 3.042 15.149 12.134 1.00 35.17 C +ATOM 774 HE1 PHE A 50 3.768 15.409 12.904 1.00 0.00 H +ATOM 775 CE2 PHE A 50 1.482 15.804 10.455 1.00 35.17 C +ATOM 776 HE2 PHE A 50 0.972 16.589 9.896 1.00 0.00 H +ATOM 777 CZ PHE A 50 2.401 16.141 11.428 1.00 35.17 C +ATOM 778 HZ PHE A 50 2.618 17.189 11.636 1.00 0.00 H +ATOM 779 N TYR A 51 -0.938 10.262 9.717 1.00 39.25 N +ATOM 780 H TYR A 51 -1.400 11.192 9.650 1.00 0.00 H +ATOM 781 CA TYR A 51 -1.408 9.192 8.842 1.00 39.25 C +ATOM 782 HA TYR A 51 -0.761 8.316 8.872 1.00 0.00 H +ATOM 783 C TYR A 51 -1.487 9.875 7.493 1.00 39.25 C +ATOM 784 O TYR A 51 -2.254 10.827 7.327 1.00 39.25 O +ATOM 785 CB TYR A 51 -2.792 8.716 9.239 1.00 31.19 C +ATOM 786 HB1 TYR A 51 -2.695 8.038 10.087 1.00 0.00 H +ATOM 787 HB2 TYR A 51 -3.385 9.582 9.533 1.00 0.00 H +ATOM 788 CG TYR A 51 -3.517 7.993 8.127 1.00 31.19 C +ATOM 789 CD1 TYR A 51 -3.125 6.735 7.729 1.00 31.19 C +ATOM 790 HD1 TYR A 51 -2.269 6.263 8.211 1.00 0.00 H +ATOM 791 CD2 TYR A 51 -4.610 8.572 7.488 1.00 31.19 C +ATOM 792 HD2 TYR A 51 -4.936 9.569 7.783 1.00 0.00 H +ATOM 793 CE1 TYR A 51 -3.792 6.066 6.737 1.00 31.19 C +ATOM 794 HE1 TYR A 51 -3.464 5.071 6.436 1.00 0.00 H +ATOM 795 CE2 TYR A 51 -5.287 7.908 6.490 1.00 31.19 C +ATOM 796 HE2 TYR A 51 -6.141 8.375 5.998 1.00 0.00 H +ATOM 797 CZ TYR A 51 -4.874 6.648 6.120 1.00 31.19 C +ATOM 798 OH TYR A 51 -5.547 5.930 5.154 1.00 31.19 O +ATOM 799 HH TYR A 51 -5.104 5.054 5.027 1.00 0.00 H +ATOM 800 N ILE A 52 -0.659 9.433 6.553 1.00 21.78 N +ATOM 801 H ILE A 52 -0.018 8.642 6.764 1.00 0.00 H +ATOM 802 CA ILE A 52 -0.637 10.042 5.230 1.00 21.78 C +ATOM 803 HA ILE A 52 -1.426 10.794 5.233 1.00 0.00 H +ATOM 804 C ILE A 52 -0.911 9.022 4.139 1.00 21.78 C +ATOM 805 O ILE A 52 -0.074 8.158 3.849 1.00 21.78 O +ATOM 806 CB ILE A 52 0.710 10.719 4.935 1.00 22.19 C +ATOM 807 HB ILE A 52 1.470 9.938 4.933 1.00 0.00 H +ATOM 808 CG1 ILE A 52 1.034 11.776 5.979 1.00 22.19 C +ATOM 809 1HG1 ILE A 52 0.321 12.595 5.881 1.00 0.00 H +ATOM 810 2HG1 ILE A 52 0.940 11.330 6.969 1.00 0.00 H +ATOM 811 CG2 ILE A 52 0.636 11.440 3.615 1.00 22.19 C +ATOM 812 1HG2 ILE A 52 0.409 10.725 2.824 1.00 0.00 H +ATOM 813 2HG2 ILE A 52 -0.148 12.196 3.659 1.00 0.00 H +ATOM 814 3HG2 ILE A 52 1.594 11.919 3.410 1.00 0.00 H +ATOM 815 CD1 ILE A 52 2.433 12.330 5.827 1.00 22.19 C +ATOM 816 1HD1 ILE A 52 3.156 11.521 5.932 1.00 0.00 H +ATOM 817 2HD1 ILE A 52 2.537 12.787 4.843 1.00 0.00 H +ATOM 818 3HD1 ILE A 52 2.611 13.080 6.597 1.00 0.00 H +ATOM 819 N LYS A 53 -2.089 9.153 3.535 1.00 25.20 N +ATOM 820 H LYS A 53 -2.721 9.918 3.847 1.00 0.00 H +ATOM 821 CA LYS A 53 -2.541 8.278 2.457 1.00 25.20 C +ATOM 822 HA LYS A 53 -1.896 7.401 2.411 1.00 0.00 H +ATOM 823 C LYS A 53 -2.463 8.998 1.111 1.00 25.20 C +ATOM 824 O LYS A 53 -3.188 9.960 0.872 1.00 25.20 O +ATOM 825 CB LYS A 53 -3.980 7.851 2.738 1.00 63.11 C +ATOM 826 HB1 LYS A 53 -3.950 7.008 3.428 1.00 0.00 H +ATOM 827 HB2 LYS A 53 -4.492 8.689 3.212 1.00 0.00 H +ATOM 828 CG LYS A 53 -4.788 7.436 1.533 1.00 63.11 C +ATOM 829 HG1 LYS A 53 -5.848 7.519 1.775 1.00 0.00 H +ATOM 830 HG2 LYS A 53 -4.552 8.104 0.705 1.00 0.00 H +ATOM 831 CD LYS A 53 -4.497 6.027 1.114 1.00 63.11 C +ATOM 832 HD1 LYS A 53 -3.575 6.003 0.533 1.00 0.00 H +ATOM 833 HD2 LYS A 53 -4.384 5.400 1.998 1.00 0.00 H +ATOM 834 CE LYS A 53 -5.643 5.507 0.268 1.00 63.11 C +ATOM 835 HE1 LYS A 53 -5.431 4.477 -0.017 1.00 0.00 H +ATOM 836 HE2 LYS A 53 -5.726 6.121 -0.629 1.00 0.00 H +ATOM 837 NZ LYS A 53 -6.941 5.547 1.002 1.00 63.11 N +ATOM 838 HZ1 LYS A 53 -6.873 4.958 1.856 1.00 0.00 H +ATOM 839 HZ2 LYS A 53 -7.155 6.528 1.272 1.00 0.00 H +ATOM 840 HZ3 LYS A 53 -7.697 5.183 0.387 1.00 0.00 H +ATOM 841 N THR A 54 -1.561 8.550 0.251 1.00 23.06 N +ATOM 842 H THR A 54 -0.951 7.752 0.519 1.00 0.00 H +ATOM 843 CA THR A 54 -1.410 9.154 -1.059 1.00 23.06 C +ATOM 844 HA THR A 54 -2.038 10.044 -1.109 1.00 0.00 H +ATOM 845 C THR A 54 -1.863 8.177 -2.135 1.00 23.06 C +ATOM 846 O THR A 54 -1.160 7.219 -2.465 1.00 23.06 O +ATOM 847 CB THR A 54 0.032 9.592 -1.292 1.00 34.11 C +ATOM 848 HB THR A 54 0.699 8.783 -0.994 1.00 0.00 H +ATOM 849 OG1 THR A 54 0.292 10.764 -0.515 1.00 34.11 O +ATOM 850 HG1 THR A 54 1.227 11.055 -0.661 1.00 0.00 H +ATOM 851 CG2 THR A 54 0.274 9.896 -2.755 1.00 34.11 C +ATOM 852 1HG2 THR A 54 -0.391 10.699 -3.073 1.00 0.00 H +ATOM 853 2HG2 THR A 54 1.310 10.204 -2.894 1.00 0.00 H +ATOM 854 3HG2 THR A 54 0.076 9.003 -3.348 1.00 0.00 H +ATOM 855 N SER A 55 -3.023 8.464 -2.714 1.00 28.75 N +ATOM 856 H SER A 55 -3.527 9.331 -2.438 1.00 0.00 H +ATOM 857 CA SER A 55 -3.602 7.600 -3.720 1.00 28.75 C +ATOM 858 HA SER A 55 -2.978 6.706 -3.725 1.00 0.00 H +ATOM 859 C SER A 55 -3.541 8.095 -5.169 1.00 28.75 C +ATOM 860 O SER A 55 -3.814 9.261 -5.460 1.00 28.75 O +ATOM 861 CB SER A 55 -5.050 7.304 -3.331 1.00 63.93 C +ATOM 862 HB1 SER A 55 -5.690 8.100 -3.713 1.00 0.00 H +ATOM 863 HB2 SER A 55 -5.125 7.268 -2.244 1.00 0.00 H +ATOM 864 OG SER A 55 -5.485 6.067 -3.864 1.00 63.93 O +ATOM 865 HG SER A 55 -4.911 5.339 -3.517 1.00 0.00 H +ATOM 866 N THR A 56 -3.141 7.198 -6.066 1.00 55.11 N +ATOM 867 H THR A 56 -2.859 6.254 -5.732 1.00 0.00 H +ATOM 868 CA THR A 56 -3.080 7.478 -7.497 1.00 55.11 C +ATOM 869 HA THR A 56 -3.701 8.346 -7.718 1.00 0.00 H +ATOM 870 C THR A 56 -3.522 6.185 -8.178 1.00 55.11 C +ATOM 871 O THR A 56 -3.546 5.123 -7.551 1.00 55.11 O +ATOM 872 CB THR A 56 -1.671 7.802 -7.992 1.00 17.53 C +ATOM 873 HB THR A 56 -1.756 8.324 -8.945 1.00 0.00 H +ATOM 874 OG1 THR A 56 -0.935 6.587 -8.155 1.00 17.53 O +ATOM 875 HG1 THR A 56 -0.881 6.116 -7.286 1.00 0.00 H +ATOM 876 CG2 THR A 56 -0.937 8.706 -7.016 1.00 17.53 C +ATOM 877 1HG2 THR A 56 -0.846 8.202 -6.054 1.00 0.00 H +ATOM 878 2HG2 THR A 56 0.056 8.929 -7.406 1.00 0.00 H +ATOM 879 3HG2 THR A 56 -1.496 9.633 -6.890 1.00 0.00 H +ATOM 880 N THR A 57 -3.782 6.251 -9.475 1.00 59.10 N +ATOM 881 H THR A 57 -3.650 7.154 -9.974 1.00 0.00 H +ATOM 882 CA THR A 57 -4.248 5.089 -10.218 1.00 59.10 C +ATOM 883 HA THR A 57 -5.124 4.772 -9.653 1.00 0.00 H +ATOM 884 C THR A 57 -3.387 3.822 -10.193 1.00 59.10 C +ATOM 885 O THR A 57 -3.912 2.739 -9.943 1.00 59.10 O +ATOM 886 CB THR A 57 -4.637 5.486 -11.659 1.00 61.84 C +ATOM 887 HB THR A 57 -4.407 6.543 -11.796 1.00 0.00 H +ATOM 888 OG1 THR A 57 -6.037 5.247 -11.840 1.00 61.84 O +ATOM 889 HG1 THR A 57 -6.297 5.498 -12.762 1.00 0.00 H +ATOM 890 CG2 THR A 57 -3.835 4.713 -12.710 1.00 61.84 C +ATOM 891 1HG2 THR A 57 -4.034 3.647 -12.605 1.00 0.00 H +ATOM 892 2HG2 THR A 57 -4.131 5.043 -13.706 1.00 0.00 H +ATOM 893 3HG2 THR A 57 -2.771 4.901 -12.564 1.00 0.00 H +ATOM 894 N VAL A 58 -2.082 3.938 -10.428 1.00 47.73 N +ATOM 895 H VAL A 58 -1.671 4.875 -10.614 1.00 0.00 H +ATOM 896 CA VAL A 58 -1.224 2.753 -10.426 1.00 47.73 C +ATOM 897 HA VAL A 58 -1.940 1.956 -10.625 1.00 0.00 H +ATOM 898 C VAL A 58 -0.535 2.431 -9.110 1.00 47.73 C +ATOM 899 O VAL A 58 0.207 1.455 -9.037 1.00 47.73 O +ATOM 900 CB VAL A 58 -0.144 2.818 -11.500 1.00 22.13 C +ATOM 901 HB VAL A 58 0.474 1.921 -11.452 1.00 0.00 H +ATOM 902 CG1 VAL A 58 -0.790 2.873 -12.856 1.00 22.13 C +ATOM 903 1HG1 VAL A 58 -1.398 1.980 -13.004 1.00 0.00 H +ATOM 904 2HG1 VAL A 58 -1.422 3.759 -12.920 1.00 0.00 H +ATOM 905 3HG1 VAL A 58 -0.017 2.919 -13.623 1.00 0.00 H +ATOM 906 CG2 VAL A 58 0.774 4.008 -11.262 1.00 22.13 C +ATOM 907 1HG2 VAL A 58 0.190 4.928 -11.291 1.00 0.00 H +ATOM 908 2HG2 VAL A 58 1.250 3.909 -10.286 1.00 0.00 H +ATOM 909 3HG2 VAL A 58 1.538 4.037 -12.039 1.00 0.00 H +ATOM 910 N ARG A 59 -0.759 3.250 -8.083 1.00 44.78 N +ATOM 911 H ARG A 59 -1.389 4.067 -8.214 1.00 0.00 H +ATOM 912 CA ARG A 59 -0.142 3.030 -6.778 1.00 44.78 C +ATOM 913 HA ARG A 59 -0.405 2.008 -6.507 1.00 0.00 H +ATOM 914 C ARG A 59 -0.679 3.932 -5.687 1.00 44.78 C +ATOM 915 O ARG A 59 -0.675 5.160 -5.803 1.00 44.78 O +ATOM 916 CB ARG A 59 1.378 3.176 -6.854 1.00 51.56 C +ATOM 917 HB1 ARG A 59 1.813 2.183 -6.972 1.00 0.00 H +ATOM 918 HB2 ARG A 59 1.621 3.784 -7.726 1.00 0.00 H +ATOM 919 CG ARG A 59 1.994 3.824 -5.635 1.00 51.56 C +ATOM 920 HG1 ARG A 59 1.669 4.863 -5.586 1.00 0.00 H +ATOM 921 HG2 ARG A 59 1.653 3.296 -4.744 1.00 0.00 H +ATOM 922 CD ARG A 59 3.494 3.785 -5.679 1.00 51.56 C +ATOM 923 HD1 ARG A 59 3.889 4.625 -5.107 1.00 0.00 H +ATOM 924 HD2 ARG A 59 3.822 3.867 -6.715 1.00 0.00 H +ATOM 925 NE ARG A 59 4.005 2.543 -5.115 1.00 51.56 N +ATOM 926 HE ARG A 59 3.448 1.676 -5.253 1.00 0.00 H +ATOM 927 CZ ARG A 59 5.143 2.455 -4.434 1.00 51.56 C +ATOM 928 NH1 ARG A 59 5.886 3.542 -4.240 1.00 51.56 N +ATOM 929 1HH1 ARG A 59 5.576 4.459 -4.621 1.00 0.00 H +ATOM 930 2HH1 ARG A 59 6.777 3.475 -3.707 1.00 0.00 H +ATOM 931 NH2 ARG A 59 5.530 1.286 -3.932 1.00 51.56 N +ATOM 932 1HH2 ARG A 59 4.942 0.440 -4.072 1.00 0.00 H +ATOM 933 2HH2 ARG A 59 6.421 1.218 -3.399 1.00 0.00 H +ATOM 934 N THR A 60 -1.065 3.300 -4.589 1.00 57.30 N +ATOM 935 H THR A 60 -0.983 2.264 -4.555 1.00 0.00 H +ATOM 936 CA THR A 60 -1.597 3.995 -3.433 1.00 57.30 C +ATOM 937 HA THR A 60 -1.556 5.072 -3.595 1.00 0.00 H +ATOM 938 C THR A 60 -0.758 3.625 -2.217 1.00 57.30 C +ATOM 939 O THR A 60 -0.372 2.467 -2.043 1.00 57.30 O +ATOM 940 CB THR A 60 -3.063 3.598 -3.208 1.00 45.41 C +ATOM 941 HB THR A 60 -3.116 2.516 -3.090 1.00 0.00 H +ATOM 942 OG1 THR A 60 -3.833 4.020 -4.337 1.00 45.41 O +ATOM 943 HG1 THR A 60 -3.762 5.003 -4.435 1.00 0.00 H +ATOM 944 CG2 THR A 60 -3.619 4.230 -1.958 1.00 45.41 C +ATOM 945 1HG2 THR A 60 -3.569 5.315 -2.048 1.00 0.00 H +ATOM 946 2HG2 THR A 60 -4.656 3.922 -1.827 1.00 0.00 H +ATOM 947 3HG2 THR A 60 -3.032 3.908 -1.098 1.00 0.00 H +ATOM 948 N THR A 61 -0.423 4.620 -1.406 1.00 30.35 N +ATOM 949 H THR A 61 -0.727 5.590 -1.625 1.00 0.00 H +ATOM 950 CA THR A 61 0.364 4.362 -0.217 1.00 30.35 C +ATOM 951 HA THR A 61 0.395 3.276 -0.124 1.00 0.00 H +ATOM 952 C THR A 61 -0.258 4.964 1.023 1.00 30.35 C +ATOM 953 O THR A 61 -0.983 5.963 0.961 1.00 30.35 O +ATOM 954 CB THR A 61 1.757 4.910 -0.337 1.00 29.07 C +ATOM 955 HB THR A 61 2.293 4.743 0.597 1.00 0.00 H +ATOM 956 OG1 THR A 61 1.677 6.305 -0.616 1.00 29.07 O +ATOM 957 HG1 THR A 61 1.198 6.761 0.121 1.00 0.00 H +ATOM 958 CG2 THR A 61 2.498 4.218 -1.440 1.00 29.07 C +ATOM 959 1HG2 THR A 61 1.970 4.370 -2.382 1.00 0.00 H +ATOM 960 2HG2 THR A 61 3.504 4.631 -1.515 1.00 0.00 H +ATOM 961 3HG2 THR A 61 2.557 3.151 -1.223 1.00 0.00 H +ATOM 962 N GLU A 62 0.020 4.319 2.149 1.00 50.42 N +ATOM 963 H GLU A 62 0.615 3.467 2.107 1.00 0.00 H +ATOM 964 CA GLU A 62 -0.477 4.762 3.431 1.00 50.42 C +ATOM 965 HA GLU A 62 -0.852 5.783 3.364 1.00 0.00 H +ATOM 966 C GLU A 62 0.673 4.649 4.407 1.00 50.42 C +ATOM 967 O GLU A 62 1.303 3.599 4.481 1.00 50.42 O +ATOM 968 CB GLU A 62 -1.622 3.860 3.899 1.00 48.36 C +ATOM 969 HB1 GLU A 62 -1.204 2.892 4.178 1.00 0.00 H +ATOM 970 HB2 GLU A 62 -2.085 4.319 4.772 1.00 0.00 H +ATOM 971 CG GLU A 62 -2.695 3.633 2.854 1.00 48.36 C +ATOM 972 HG1 GLU A 62 -2.968 4.597 2.424 1.00 0.00 H +ATOM 973 HG2 GLU A 62 -2.287 2.991 2.073 1.00 0.00 H +ATOM 974 CD GLU A 62 -3.950 2.980 3.406 1.00 48.36 C +ATOM 975 OE1 GLU A 62 -4.757 3.692 4.039 1.00 48.36 O +ATOM 976 OE2 GLU A 62 -4.147 1.765 3.178 1.00 48.36 O +ATOM 977 N ILE A 63 1.047 5.758 5.036 1.00 29.88 N +ATOM 978 H ILE A 63 0.583 6.660 4.806 1.00 0.00 H +ATOM 979 CA ILE A 63 2.101 5.726 6.046 1.00 29.88 C +ATOM 980 HA ILE A 63 2.451 4.695 6.104 1.00 0.00 H +ATOM 981 C ILE A 63 1.500 6.245 7.335 1.00 29.88 C +ATOM 982 O ILE A 63 0.534 7.015 7.321 1.00 29.88 O +ATOM 983 CB ILE A 63 3.365 6.582 5.716 1.00 37.06 C +ATOM 984 HB ILE A 63 4.029 6.541 6.579 1.00 0.00 H +ATOM 985 CG1 ILE A 63 3.004 8.048 5.498 1.00 37.06 C +ATOM 986 1HG1 ILE A 63 2.432 8.134 4.574 1.00 0.00 H +ATOM 987 2HG1 ILE A 63 2.393 8.386 6.335 1.00 0.00 H +ATOM 988 CG2 ILE A 63 4.117 6.011 4.542 1.00 37.06 C +ATOM 989 1HG2 ILE A 63 4.435 4.995 4.775 1.00 0.00 H +ATOM 990 2HG2 ILE A 63 3.467 5.998 3.667 1.00 0.00 H +ATOM 991 3HG2 ILE A 63 4.991 6.629 4.337 1.00 0.00 H +ATOM 992 CD1 ILE A 63 4.226 8.937 5.397 1.00 37.06 C +ATOM 993 1HD1 ILE A 63 4.803 8.866 6.319 1.00 0.00 H +ATOM 994 2HD1 ILE A 63 4.841 8.613 4.557 1.00 0.00 H +ATOM 995 3HD1 ILE A 63 3.911 9.969 5.242 1.00 0.00 H +ATOM 996 N ASN A 64 2.026 5.745 8.444 1.00 58.96 N +ATOM 997 H ASN A 64 2.783 5.037 8.362 1.00 0.00 H +ATOM 998 CA ASN A 64 1.586 6.147 9.770 1.00 58.96 C +ATOM 999 HA ASN A 64 0.993 7.062 9.755 1.00 0.00 H +ATOM 1000 C ASN A 64 2.877 6.291 10.558 1.00 58.96 C +ATOM 1001 O ASN A 64 3.632 5.328 10.697 1.00 58.96 O +ATOM 1002 CB ASN A 64 0.706 5.063 10.394 1.00 66.44 C +ATOM 1003 HB1 ASN A 64 1.296 4.153 10.501 1.00 0.00 H +ATOM 1004 HB2 ASN A 64 0.381 5.401 11.378 1.00 0.00 H +ATOM 1005 CG ASN A 64 -0.525 4.750 9.555 1.00 66.44 C +ATOM 1006 OD1 ASN A 64 -1.637 5.155 9.896 1.00 66.44 O +ATOM 1007 ND2 ASN A 64 -0.332 4.021 8.455 1.00 66.44 N +ATOM 1008 1HD2 ASN A 64 -1.139 3.773 7.847 1.00 0.00 H +ATOM 1009 2HD2 ASN A 64 0.625 3.700 8.205 1.00 0.00 H +ATOM 1010 N PHE A 65 3.168 7.503 11.015 1.00 30.88 N +ATOM 1011 H PHE A 65 2.519 8.296 10.837 1.00 0.00 H +ATOM 1012 CA PHE A 65 4.394 7.722 11.764 1.00 30.88 C +ATOM 1013 HA PHE A 65 4.657 6.786 12.256 1.00 0.00 H +ATOM 1014 C PHE A 65 4.209 8.781 12.840 1.00 30.88 C +ATOM 1015 O PHE A 65 3.252 9.560 12.788 1.00 30.88 O +ATOM 1016 CB PHE A 65 5.524 8.135 10.812 1.00 41.32 C +ATOM 1017 HB1 PHE A 65 6.445 8.221 11.389 1.00 0.00 H +ATOM 1018 HB2 PHE A 65 5.640 7.356 10.059 1.00 0.00 H +ATOM 1019 CG PHE A 65 5.282 9.450 10.103 1.00 41.32 C +ATOM 1020 CD1 PHE A 65 4.570 9.490 8.909 1.00 41.32 C +ATOM 1021 HD1 PHE A 65 4.177 8.565 8.486 1.00 0.00 H +ATOM 1022 CD2 PHE A 65 5.772 10.637 10.625 1.00 41.32 C +ATOM 1023 HD2 PHE A 65 6.332 10.624 11.560 1.00 0.00 H +ATOM 1024 CE1 PHE A 65 4.354 10.684 8.252 1.00 41.32 C +ATOM 1025 HE1 PHE A 65 3.795 10.700 7.316 1.00 0.00 H +ATOM 1026 CE2 PHE A 65 5.558 11.834 9.974 1.00 41.32 C +ATOM 1027 HE2 PHE A 65 5.947 12.761 10.395 1.00 0.00 H +ATOM 1028 CZ PHE A 65 4.847 11.856 8.782 1.00 41.32 C +ATOM 1029 HZ PHE A 65 4.679 12.801 8.265 1.00 0.00 H +ATOM 1030 N LYS A 66 5.093 8.751 13.841 1.00 33.59 N +ATOM 1031 H LYS A 66 5.812 8.000 13.846 1.00 0.00 H +ATOM 1032 CA LYS A 66 5.094 9.728 14.930 1.00 33.59 C +ATOM 1033 HA LYS A 66 4.227 10.388 14.897 1.00 0.00 H +ATOM 1034 C LYS A 66 6.412 10.474 14.749 1.00 33.59 C +ATOM 1035 O LYS A 66 7.482 9.855 14.697 1.00 33.59 O +ATOM 1036 CB LYS A 66 5.027 9.048 16.298 1.00102.81 C +ATOM 1037 HB1 LYS A 66 4.149 8.402 16.322 1.00 0.00 H +ATOM 1038 HB2 LYS A 66 5.925 8.444 16.429 1.00 0.00 H +ATOM 1039 CG LYS A 66 4.934 10.033 17.453 1.00102.81 C +ATOM 1040 HG1 LYS A 66 5.931 10.417 17.670 1.00 0.00 H +ATOM 1041 HG2 LYS A 66 4.284 10.858 17.162 1.00 0.00 H +ATOM 1042 CD LYS A 66 4.372 9.382 18.709 1.00102.81 C +ATOM 1043 HD1 LYS A 66 3.356 9.042 18.510 1.00 0.00 H +ATOM 1044 HD2 LYS A 66 4.994 8.528 18.976 1.00 0.00 H +ATOM 1045 CE LYS A 66 4.350 10.365 19.871 1.00102.81 C +ATOM 1046 HE1 LYS A 66 3.813 9.914 20.706 1.00 0.00 H +ATOM 1047 HE2 LYS A 66 3.834 11.272 19.557 1.00 0.00 H +ATOM 1048 NZ LYS A 66 5.729 10.722 20.318 1.00102.81 N +ATOM 1049 HZ1 LYS A 66 6.226 9.862 20.625 1.00 0.00 H +ATOM 1050 HZ2 LYS A 66 6.246 11.159 19.528 1.00 0.00 H +ATOM 1051 HZ3 LYS A 66 5.672 11.393 21.111 1.00 0.00 H +ATOM 1052 N VAL A 67 6.325 11.791 14.578 1.00 36.04 N +ATOM 1053 H VAL A 67 5.392 12.249 14.619 1.00 0.00 H +ATOM 1054 CA VAL A 67 7.509 12.605 14.335 1.00 36.04 C +ATOM 1055 HA VAL A 67 7.909 12.301 13.368 1.00 0.00 H +ATOM 1056 C VAL A 67 8.544 12.362 15.402 1.00 36.04 C +ATOM 1057 O VAL A 67 8.249 12.444 16.594 1.00 36.04 O +ATOM 1058 CB VAL A 67 7.182 14.115 14.240 1.00 27.66 C +ATOM 1059 HB VAL A 67 6.753 14.443 15.187 1.00 0.00 H +ATOM 1060 CG1 VAL A 67 8.464 14.909 13.967 1.00 27.66 C +ATOM 1061 1HG1 VAL A 67 9.172 14.744 14.779 1.00 0.00 H +ATOM 1062 2HG1 VAL A 67 8.903 14.575 13.027 1.00 0.00 H +ATOM 1063 3HG1 VAL A 67 8.225 15.971 13.902 1.00 0.00 H +ATOM 1064 CG2 VAL A 67 6.163 14.368 13.126 1.00 27.66 C +ATOM 1065 1HG2 VAL A 67 6.576 14.032 12.175 1.00 0.00 H +ATOM 1066 2HG2 VAL A 67 5.247 13.817 13.341 1.00 0.00 H +ATOM 1067 3HG2 VAL A 67 5.943 15.434 13.072 1.00 0.00 H +ATOM 1068 N GLY A 68 9.742 12.006 14.961 1.00 38.72 N +ATOM 1069 H GLY A 68 9.910 11.921 13.938 1.00 0.00 H +ATOM 1070 CA GLY A 68 10.821 11.734 15.892 1.00 38.72 C +ATOM 1071 HA1 GLY A 68 11.718 12.251 15.552 1.00 0.00 H +ATOM 1072 HA2 GLY A 68 10.539 12.108 16.876 1.00 0.00 H +ATOM 1073 C GLY A 68 11.121 10.250 15.999 1.00 38.72 C +ATOM 1074 O GLY A 68 12.257 9.858 16.261 1.00 38.72 O +ATOM 1075 N GLU A 69 10.093 9.427 15.816 1.00 34.23 N +ATOM 1076 H GLU A 69 9.152 9.827 15.625 1.00 0.00 H +ATOM 1077 CA GLU A 69 10.249 7.983 15.876 1.00 34.23 C +ATOM 1078 HA GLU A 69 11.189 7.756 16.380 1.00 0.00 H +ATOM 1079 C GLU A 69 10.290 7.412 14.465 1.00 34.23 C +ATOM 1080 O GLU A 69 9.302 7.493 13.713 1.00 34.23 O +ATOM 1081 CB GLU A 69 9.118 7.335 16.691 1.00109.07 C +ATOM 1082 HB1 GLU A 69 8.165 7.640 16.259 1.00 0.00 H +ATOM 1083 HB2 GLU A 69 9.219 6.252 16.617 1.00 0.00 H +ATOM 1084 CG GLU A 69 9.120 7.721 18.179 1.00109.07 C +ATOM 1085 HG1 GLU A 69 10.118 7.540 18.578 1.00 0.00 H +ATOM 1086 HG2 GLU A 69 8.886 8.783 18.257 1.00 0.00 H +ATOM 1087 CD GLU A 69 8.114 6.944 19.031 1.00109.07 C +ATOM 1088 OE1 GLU A 69 7.371 6.097 18.489 1.00109.07 O +ATOM 1089 OE2 GLU A 69 8.072 7.181 20.259 1.00109.07 O +ATOM 1090 N GLY A 70 11.457 6.868 14.115 1.00 31.10 N +ATOM 1091 H GLY A 70 12.239 6.880 14.801 1.00 0.00 H +ATOM 1092 CA GLY A 70 11.681 6.259 12.814 1.00 31.10 C +ATOM 1093 HA1 GLY A 70 11.668 7.044 12.058 1.00 0.00 H +ATOM 1094 HA2 GLY A 70 12.659 5.778 12.821 1.00 0.00 H +ATOM 1095 C GLY A 70 10.636 5.220 12.448 1.00 31.10 C +ATOM 1096 O GLY A 70 9.914 4.722 13.311 1.00 31.10 O +ATOM 1097 N PHE A 71 10.548 4.911 11.157 1.00 29.88 N +ATOM 1098 H PHE A 71 11.193 5.376 10.487 1.00 0.00 H +ATOM 1099 CA PHE A 71 9.585 3.948 10.644 1.00 29.88 C +ATOM 1100 HA PHE A 71 9.494 3.152 11.383 1.00 0.00 H +ATOM 1101 C PHE A 71 10.064 3.327 9.345 1.00 29.88 C +ATOM 1102 O PHE A 71 11.116 3.691 8.818 1.00 29.88 O +ATOM 1103 CB PHE A 71 8.198 4.591 10.461 1.00 41.51 C +ATOM 1104 HB1 PHE A 71 7.504 3.813 10.142 1.00 0.00 H +ATOM 1105 HB2 PHE A 71 7.879 4.987 11.425 1.00 0.00 H +ATOM 1106 CG PHE A 71 8.139 5.725 9.440 1.00 41.51 C +ATOM 1107 CD1 PHE A 71 8.758 6.941 9.675 1.00 41.51 C +ATOM 1108 HD1 PHE A 71 9.379 7.067 10.562 1.00 0.00 H +ATOM 1109 CD2 PHE A 71 7.366 5.601 8.294 1.00 41.51 C +ATOM 1110 HD2 PHE A 71 6.875 4.652 8.081 1.00 0.00 H +ATOM 1111 CE1 PHE A 71 8.597 8.002 8.793 1.00 41.51 C +ATOM 1112 HE1 PHE A 71 9.088 8.955 8.992 1.00 0.00 H +ATOM 1113 CE2 PHE A 71 7.207 6.657 7.419 1.00 41.51 C +ATOM 1114 HE2 PHE A 71 6.592 6.536 6.527 1.00 0.00 H +ATOM 1115 CZ PHE A 71 7.818 7.852 7.668 1.00 41.51 C +ATOM 1116 HZ PHE A 71 7.689 8.686 6.978 1.00 0.00 H +ATOM 1117 N GLU A 72 9.344 2.317 8.880 1.00 53.79 N +ATOM 1118 H GLU A 72 8.511 1.991 9.410 1.00 0.00 H +ATOM 1119 CA GLU A 72 9.706 1.661 7.639 1.00 53.79 C +ATOM 1120 HA GLU A 72 10.681 2.015 7.304 1.00 0.00 H +ATOM 1121 C GLU A 72 8.648 1.996 6.612 1.00 53.79 C +ATOM 1122 O GLU A 72 7.450 1.811 6.838 1.00 53.79 O +ATOM 1123 CB GLU A 72 9.832 0.146 7.825 1.00129.48 C +ATOM 1124 HB1 GLU A 72 8.923 -0.218 8.305 1.00 0.00 H +ATOM 1125 HB2 GLU A 72 9.931 -0.313 6.842 1.00 0.00 H +ATOM 1126 CG GLU A 72 11.027 -0.277 8.676 1.00129.48 C +ATOM 1127 HG1 GLU A 72 11.931 0.151 8.243 1.00 0.00 H +ATOM 1128 HG2 GLU A 72 10.890 0.111 9.685 1.00 0.00 H +ATOM 1129 CD GLU A 72 11.193 -1.785 8.754 1.00129.48 C +ATOM 1130 OE1 GLU A 72 10.506 -2.417 9.582 1.00129.48 O +ATOM 1131 OE2 GLU A 72 12.012 -2.340 7.991 1.00129.48 O +ATOM 1132 N GLU A 73 9.104 2.546 5.502 1.00 57.92 N +ATOM 1133 H GLU A 73 10.127 2.702 5.402 1.00 0.00 H +ATOM 1134 CA GLU A 73 8.227 2.940 4.419 1.00 57.92 C +ATOM 1135 HA GLU A 73 7.285 2.393 4.441 1.00 0.00 H +ATOM 1136 C GLU A 73 8.993 2.667 3.128 1.00 57.92 C +ATOM 1137 O GLU A 73 10.068 2.056 3.162 1.00 57.92 O +ATOM 1138 CB GLU A 73 7.916 4.432 4.537 1.00 27.57 C +ATOM 1139 HB1 GLU A 73 7.237 4.712 3.731 1.00 0.00 H +ATOM 1140 HB2 GLU A 73 7.433 4.613 5.497 1.00 0.00 H +ATOM 1141 CG GLU A 73 9.172 5.305 4.447 1.00 27.57 C +ATOM 1142 HG1 GLU A 73 9.717 5.223 5.387 1.00 0.00 H +ATOM 1143 HG2 GLU A 73 9.795 4.931 3.634 1.00 0.00 H +ATOM 1144 CD GLU A 73 8.876 6.767 4.190 1.00 27.57 C +ATOM 1145 OE1 GLU A 73 7.718 7.119 3.864 1.00 27.57 O +ATOM 1146 OE2 GLU A 73 9.822 7.568 4.307 1.00 27.57 O +ATOM 1147 N GLU A 74 8.458 3.129 1.997 1.00 39.25 N +ATOM 1148 H GLU A 74 7.555 3.644 2.034 1.00 0.00 H +ATOM 1149 CA GLU A 74 9.112 2.927 0.709 1.00 39.25 C +ATOM 1150 HA GLU A 74 10.014 2.356 0.930 1.00 0.00 H +ATOM 1151 C GLU A 74 9.563 4.202 0.022 1.00 39.25 C +ATOM 1152 O GLU A 74 8.857 5.214 0.053 1.00 39.25 O +ATOM 1153 CB GLU A 74 8.183 2.173 -0.229 1.00 61.21 C +ATOM 1154 HB1 GLU A 74 7.255 2.736 -0.329 1.00 0.00 H +ATOM 1155 HB2 GLU A 74 8.663 2.091 -1.204 1.00 0.00 H +ATOM 1156 CG GLU A 74 7.860 0.806 0.260 1.00 61.21 C +ATOM 1157 HG1 GLU A 74 8.778 0.326 0.599 1.00 0.00 H +ATOM 1158 HG2 GLU A 74 7.163 0.885 1.094 1.00 0.00 H +ATOM 1159 CD GLU A 74 7.245 -0.028 -0.805 1.00 61.21 C +ATOM 1160 OE1 GLU A 74 6.009 0.013 -0.933 1.00 61.21 O +ATOM 1161 OE2 GLU A 74 8.000 -0.714 -1.520 1.00 61.21 O +ATOM 1162 N THR A 75 10.741 4.150 -0.594 1.00 38.60 N +ATOM 1163 H THR A 75 11.312 3.282 -0.543 1.00 0.00 H +ATOM 1164 CA THR A 75 11.237 5.299 -1.340 1.00 38.60 C +ATOM 1165 HA THR A 75 11.268 6.196 -0.721 1.00 0.00 H +ATOM 1166 C THR A 75 10.271 5.425 -2.535 1.00 38.60 C +ATOM 1167 O THR A 75 9.673 4.416 -2.933 1.00 38.60 O +ATOM 1168 CB THR A 75 12.687 5.087 -1.834 1.00 38.11 C +ATOM 1169 HB THR A 75 12.983 5.970 -2.401 1.00 0.00 H +ATOM 1170 OG1 THR A 75 12.748 3.921 -2.651 1.00 38.11 O +ATOM 1171 HG1 THR A 75 12.148 4.034 -3.430 1.00 0.00 H +ATOM 1172 CG2 THR A 75 13.633 4.900 -0.667 1.00 38.11 C +ATOM 1173 1HG2 THR A 75 13.331 4.024 -0.093 1.00 0.00 H +ATOM 1174 2HG2 THR A 75 14.647 4.758 -1.042 1.00 0.00 H +ATOM 1175 3HG2 THR A 75 13.600 5.783 -0.029 1.00 0.00 H +ATOM 1176 N VAL A 76 10.125 6.637 -3.094 1.00 27.71 N +ATOM 1177 H VAL A 76 10.697 7.419 -2.716 1.00 0.00 H +ATOM 1178 CA VAL A 76 9.202 6.934 -4.214 1.00 27.71 C +ATOM 1179 HA VAL A 76 8.231 6.949 -3.718 1.00 0.00 H +ATOM 1180 C VAL A 76 9.114 5.888 -5.309 1.00 27.71 C +ATOM 1181 O VAL A 76 8.025 5.578 -5.795 1.00 27.71 O +ATOM 1182 CB VAL A 76 9.524 8.279 -4.873 1.00 28.72 C +ATOM 1183 HB VAL A 76 10.562 8.261 -5.206 1.00 0.00 H +ATOM 1184 CG1 VAL A 76 8.628 8.516 -6.070 1.00 28.72 C +ATOM 1185 1HG1 VAL A 76 8.780 7.720 -6.799 1.00 0.00 H +ATOM 1186 2HG1 VAL A 76 7.587 8.521 -5.748 1.00 0.00 H +ATOM 1187 3HG1 VAL A 76 8.874 9.477 -6.522 1.00 0.00 H +ATOM 1188 CG2 VAL A 76 9.321 9.376 -3.889 1.00 28.72 C +ATOM 1189 1HG2 VAL A 76 8.284 9.374 -3.554 1.00 0.00 H +ATOM 1190 2HG2 VAL A 76 9.980 9.223 -3.035 1.00 0.00 H +ATOM 1191 3HG2 VAL A 76 9.551 10.332 -4.360 1.00 0.00 H +ATOM 1192 N ASP A 77 10.268 5.349 -5.685 1.00 30.12 N +ATOM 1193 H ASP A 77 11.150 5.665 -5.235 1.00 0.00 H +ATOM 1194 CA ASP A 77 10.319 4.330 -6.710 1.00 30.12 C +ATOM 1195 HA ASP A 77 9.489 4.518 -7.391 1.00 0.00 H +ATOM 1196 C ASP A 77 10.133 2.937 -6.146 1.00 30.12 C +ATOM 1197 O ASP A 77 10.698 1.981 -6.668 1.00 30.12 O +ATOM 1198 CB ASP A 77 11.628 4.415 -7.475 1.00 39.15 C +ATOM 1199 HB1 ASP A 77 11.599 3.701 -8.298 1.00 0.00 H +ATOM 1200 HB2 ASP A 77 11.736 5.424 -7.874 1.00 0.00 H +ATOM 1201 CG ASP A 77 12.810 4.110 -6.617 1.00 39.15 C +ATOM 1202 OD1 ASP A 77 12.875 4.642 -5.496 1.00 39.15 O +ATOM 1203 OD2 ASP A 77 13.675 3.335 -7.071 1.00 39.15 O +ATOM 1204 N GLY A 78 9.366 2.832 -5.064 1.00 31.98 N +ATOM 1205 H GLY A 78 8.963 3.696 -4.649 1.00 0.00 H +ATOM 1206 CA GLY A 78 9.072 1.552 -4.441 1.00 31.98 C +ATOM 1207 HA1 GLY A 78 8.320 1.757 -3.679 1.00 0.00 H +ATOM 1208 HA2 GLY A 78 8.634 0.933 -5.224 1.00 0.00 H +ATOM 1209 C GLY A 78 10.126 0.686 -3.765 1.00 31.98 C +ATOM 1210 O GLY A 78 9.940 -0.527 -3.695 1.00 31.98 O +ATOM 1211 N ARG A 79 11.230 1.261 -3.296 1.00 42.44 N +ATOM 1212 H ARG A 79 11.379 2.283 -3.420 1.00 0.00 H +ATOM 1213 CA ARG A 79 12.235 0.449 -2.604 1.00 42.44 C +ATOM 1214 HA ARG A 79 12.297 -0.532 -3.076 1.00 0.00 H +ATOM 1215 C ARG A 79 11.805 0.373 -1.147 1.00 42.44 C +ATOM 1216 O ARG A 79 10.747 0.896 -0.783 1.00 42.44 O +ATOM 1217 CB ARG A 79 13.623 1.077 -2.673 1.00 84.04 C +ATOM 1218 HB1 ARG A 79 13.566 2.073 -2.234 1.00 0.00 H +ATOM 1219 HB2 ARG A 79 14.303 0.461 -2.085 1.00 0.00 H +ATOM 1220 CG ARG A 79 14.191 1.209 -4.056 1.00 84.04 C +ATOM 1221 HG1 ARG A 79 14.438 0.221 -4.446 1.00 0.00 H +ATOM 1222 HG2 ARG A 79 13.458 1.683 -4.709 1.00 0.00 H +ATOM 1223 CD ARG A 79 15.441 2.058 -3.996 1.00 84.04 C +ATOM 1224 HD1 ARG A 79 16.265 1.438 -3.643 1.00 0.00 H +ATOM 1225 HD2 ARG A 79 15.274 2.874 -3.292 1.00 0.00 H +ATOM 1226 NE ARG A 79 15.807 2.627 -5.290 1.00 84.04 N +ATOM 1227 HE ARG A 79 15.685 2.032 -6.134 1.00 0.00 H +ATOM 1228 CZ ARG A 79 16.287 3.859 -5.462 1.00 84.04 C +ATOM 1229 NH1 ARG A 79 16.464 4.670 -4.421 1.00 84.04 N +ATOM 1230 1HH1 ARG A 79 16.227 4.344 -3.462 1.00 0.00 H +ATOM 1231 2HH1 ARG A 79 16.839 5.629 -4.567 1.00 0.00 H +ATOM 1232 NH2 ARG A 79 16.589 4.280 -6.684 1.00 84.04 N +ATOM 1233 1HH2 ARG A 79 16.451 3.650 -7.500 1.00 0.00 H +ATOM 1234 2HH2 ARG A 79 16.964 5.240 -6.826 1.00 0.00 H +ATOM 1235 N LYS A 80 12.606 -0.299 -0.322 1.00 56.41 N +ATOM 1236 H LYS A 80 13.465 -0.746 -0.702 1.00 0.00 H +ATOM 1237 CA LYS A 80 12.309 -0.425 1.105 1.00 56.41 C +ATOM 1238 HA LYS A 80 11.318 -0.015 1.299 1.00 0.00 H +ATOM 1239 C LYS A 80 13.358 0.344 1.888 1.00 56.41 C +ATOM 1240 O LYS A 80 14.554 0.222 1.626 1.00 56.41 O +ATOM 1241 CB LYS A 80 12.293 -1.892 1.544 1.00147.23 C +ATOM 1242 HB1 LYS A 80 12.989 -2.442 0.911 1.00 0.00 H +ATOM 1243 HB2 LYS A 80 12.631 -1.939 2.579 1.00 0.00 H +ATOM 1244 CG LYS A 80 10.927 -2.578 1.458 1.00147.23 C +ATOM 1245 HG1 LYS A 80 11.006 -3.565 1.913 1.00 0.00 H +ATOM 1246 HG2 LYS A 80 10.204 -1.980 2.013 1.00 0.00 H +ATOM 1247 CD LYS A 80 10.423 -2.743 0.024 1.00147.23 C +ATOM 1248 HD1 LYS A 80 9.453 -3.240 0.046 1.00 0.00 H +ATOM 1249 HD2 LYS A 80 10.315 -1.757 -0.428 1.00 0.00 H +ATOM 1250 CE LYS A 80 11.381 -3.570 -0.822 1.00147.23 C +ATOM 1251 HE1 LYS A 80 11.547 -4.528 -0.329 1.00 0.00 H +ATOM 1252 HE2 LYS A 80 12.328 -3.036 -0.903 1.00 0.00 H +ATOM 1253 NZ LYS A 80 10.856 -3.822 -2.191 1.00147.23 N +ATOM 1254 HZ1 LYS A 80 9.956 -4.339 -2.126 1.00 0.00 H +ATOM 1255 HZ2 LYS A 80 10.702 -2.914 -2.674 1.00 0.00 H +ATOM 1256 HZ3 LYS A 80 11.545 -4.388 -2.726 1.00 0.00 H +ATOM 1257 N CYS A 81 12.907 1.148 2.841 1.00 50.67 N +ATOM 1258 H CYS A 81 11.884 1.210 3.016 1.00 0.00 H +ATOM 1259 CA CYS A 81 13.818 1.945 3.646 1.00 50.67 C +ATOM 1260 HA CYS A 81 14.741 1.377 3.758 1.00 0.00 H +ATOM 1261 C CYS A 81 13.258 2.223 5.038 1.00 50.67 C +ATOM 1262 O CYS A 81 12.082 1.960 5.315 1.00 50.67 O +ATOM 1263 CB CYS A 81 14.080 3.276 2.947 1.00 29.66 C +ATOM 1264 HB1 CYS A 81 14.370 3.075 1.916 1.00 0.00 H +ATOM 1265 HB2 CYS A 81 14.897 3.782 3.461 1.00 0.00 H +ATOM 1266 SG CYS A 81 12.642 4.371 2.936 1.00 29.66 S +ATOM 1267 HG CYS A 81 11.599 3.752 2.277 1.00 0.00 H +ATOM 1268 N ARG A 82 14.127 2.689 5.930 1.00 46.87 N +ATOM 1269 H ARG A 82 15.127 2.792 5.662 1.00 0.00 H +ATOM 1270 CA ARG A 82 13.707 3.056 7.270 1.00 46.87 C +ATOM 1271 HA ARG A 82 12.667 2.793 7.465 1.00 0.00 H +ATOM 1272 C ARG A 82 13.992 4.542 7.314 1.00 46.87 C +ATOM 1273 O ARG A 82 15.120 4.969 7.065 1.00 46.87 O +ATOM 1274 CB ARG A 82 14.506 2.332 8.346 1.00137.45 C +ATOM 1275 HB1 ARG A 82 14.428 1.257 8.181 1.00 0.00 H +ATOM 1276 HB2 ARG A 82 15.551 2.635 8.274 1.00 0.00 H +ATOM 1277 CG ARG A 82 13.997 2.653 9.737 1.00137.45 C +ATOM 1278 HG1 ARG A 82 14.015 3.734 9.876 1.00 0.00 H +ATOM 1279 HG2 ARG A 82 12.972 2.294 9.827 1.00 0.00 H +ATOM 1280 CD ARG A 82 14.831 2.012 10.816 1.00137.45 C +ATOM 1281 HD1 ARG A 82 15.878 2.272 10.657 1.00 0.00 H +ATOM 1282 HD2 ARG A 82 14.714 0.930 10.760 1.00 0.00 H +ATOM 1283 NE ARG A 82 14.424 2.466 12.143 1.00137.45 N +ATOM 1284 HE ARG A 82 13.969 1.775 12.773 1.00 0.00 H +ATOM 1285 CZ ARG A 82 14.596 3.703 12.601 1.00137.45 C +ATOM 1286 NH1 ARG A 82 15.166 4.632 11.841 1.00137.45 N +ATOM 1287 1HH1 ARG A 82 15.482 4.395 10.879 1.00 0.00 H +ATOM 1288 2HH1 ARG A 82 15.296 5.596 12.208 1.00 0.00 H +ATOM 1289 NH2 ARG A 82 14.221 4.007 13.836 1.00137.45 N +ATOM 1290 1HH2 ARG A 82 13.794 3.279 14.444 1.00 0.00 H +ATOM 1291 2HH2 ARG A 82 14.354 4.973 14.197 1.00 0.00 H +ATOM 1292 N SER A 83 12.965 5.330 7.596 1.00 41.81 N +ATOM 1293 H SER A 83 12.039 4.905 7.806 1.00 0.00 H +ATOM 1294 CA SER A 83 13.106 6.773 7.617 1.00 41.81 C +ATOM 1295 HA SER A 83 14.142 6.999 7.363 1.00 0.00 H +ATOM 1296 C SER A 83 12.880 7.397 8.986 1.00 41.81 C +ATOM 1297 O SER A 83 12.086 6.889 9.767 1.00 41.81 O +ATOM 1298 CB SER A 83 12.148 7.375 6.592 1.00 60.25 C +ATOM 1299 HB1 SER A 83 12.536 7.196 5.589 1.00 0.00 H +ATOM 1300 HB2 SER A 83 12.068 8.449 6.763 1.00 0.00 H +ATOM 1301 OG SER A 83 10.867 6.790 6.706 1.00 60.25 O +ATOM 1302 HG SER A 83 10.261 7.192 6.035 1.00 0.00 H +ATOM 1303 N LEU A 84 13.544 8.525 9.251 1.00 50.09 N +ATOM 1304 H LEU A 84 14.162 8.924 8.516 1.00 0.00 H +ATOM 1305 CA LEU A 84 13.437 9.223 10.534 1.00 50.09 C +ATOM 1306 HA LEU A 84 12.694 8.694 11.131 1.00 0.00 H +ATOM 1307 C LEU A 84 12.944 10.668 10.376 1.00 50.09 C +ATOM 1308 O LEU A 84 13.722 11.577 10.067 1.00 50.09 O +ATOM 1309 CB LEU A 84 14.793 9.204 11.252 1.00 32.91 C +ATOM 1310 HB1 LEU A 84 15.044 8.162 11.448 1.00 0.00 H +ATOM 1311 HB2 LEU A 84 15.529 9.632 10.571 1.00 0.00 H +ATOM 1312 CG LEU A 84 14.902 9.960 12.580 1.00 32.91 C +ATOM 1313 HG LEU A 84 14.494 10.963 12.453 1.00 0.00 H +ATOM 1314 CD1 LEU A 84 14.103 9.261 13.662 1.00 32.91 C +ATOM 1315 1HD1 LEU A 84 13.055 9.216 13.366 1.00 0.00 H +ATOM 1316 2HD1 LEU A 84 14.486 8.250 13.799 1.00 0.00 H +ATOM 1317 3HD1 LEU A 84 14.195 9.816 14.596 1.00 0.00 H +ATOM 1318 CD2 LEU A 84 16.343 10.053 12.979 1.00 32.91 C +ATOM 1319 1HD2 LEU A 84 16.752 9.049 13.095 1.00 0.00 H +ATOM 1320 2HD2 LEU A 84 16.899 10.586 12.208 1.00 0.00 H +ATOM 1321 3HD2 LEU A 84 16.423 10.591 13.924 1.00 0.00 H +ATOM 1322 N PRO A 85 11.644 10.896 10.620 1.00 34.48 N +ATOM 1323 CA PRO A 85 11.004 12.214 10.515 1.00 34.48 C +ATOM 1324 HA PRO A 85 11.332 12.789 9.649 1.00 0.00 H +ATOM 1325 C PRO A 85 11.338 13.085 11.715 1.00 34.48 C +ATOM 1326 O PRO A 85 11.302 12.620 12.850 1.00 34.48 O +ATOM 1327 CB PRO A 85 9.528 11.862 10.480 1.00 25.61 C +ATOM 1328 HB1 PRO A 85 8.919 12.682 10.859 1.00 0.00 H +ATOM 1329 HB2 PRO A 85 9.207 11.610 9.469 1.00 0.00 H +ATOM 1330 CG PRO A 85 9.454 10.662 11.390 1.00 25.61 C +ATOM 1331 HG1 PRO A 85 9.483 10.966 12.436 1.00 0.00 H +ATOM 1332 HG2 PRO A 85 8.545 10.089 11.205 1.00 0.00 H +ATOM 1333 CD PRO A 85 10.675 9.861 11.030 1.00 25.61 C +ATOM 1334 HD1 PRO A 85 10.465 9.174 10.210 1.00 0.00 H +ATOM 1335 HD2 PRO A 85 11.042 9.299 11.889 1.00 0.00 H +ATOM 1336 N THR A 86 11.648 14.354 11.461 1.00 33.06 N +ATOM 1337 H THR A 86 11.632 14.691 10.477 1.00 0.00 H +ATOM 1338 CA THR A 86 12.010 15.286 12.522 1.00 33.06 C +ATOM 1339 HA THR A 86 11.608 14.896 13.457 1.00 0.00 H +ATOM 1340 C THR A 86 11.442 16.665 12.211 1.00 33.06 C +ATOM 1341 O THR A 86 11.388 17.049 11.054 1.00 33.06 O +ATOM 1342 CB THR A 86 13.555 15.434 12.627 1.00 53.02 C +ATOM 1343 HB THR A 86 13.796 15.636 13.670 1.00 0.00 H +ATOM 1344 OG1 THR A 86 14.007 16.512 11.793 1.00 53.02 O +ATOM 1345 HG1 THR A 86 13.579 17.356 12.085 1.00 0.00 H +ATOM 1346 CG2 THR A 86 14.259 14.154 12.181 1.00 53.02 C +ATOM 1347 1HG2 THR A 86 14.013 13.950 11.139 1.00 0.00 H +ATOM 1348 2HG2 THR A 86 15.337 14.279 12.283 1.00 0.00 H +ATOM 1349 3HG2 THR A 86 13.928 13.323 12.804 1.00 0.00 H +ATOM 1350 N TRP A 87 11.000 17.406 13.224 1.00 37.17 N +ATOM 1351 H TRP A 87 11.012 17.026 14.192 1.00 0.00 H +ATOM 1352 CA TRP A 87 10.499 18.751 12.975 1.00 37.17 C +ATOM 1353 HA TRP A 87 9.772 18.742 12.163 1.00 0.00 H +ATOM 1354 C TRP A 87 11.731 19.587 12.673 1.00 37.17 C +ATOM 1355 O TRP A 87 12.662 19.619 13.473 1.00 37.17 O +ATOM 1356 CB TRP A 87 9.787 19.336 14.198 1.00 44.10 C +ATOM 1357 HB1 TRP A 87 10.445 19.229 15.060 1.00 0.00 H +ATOM 1358 HB2 TRP A 87 9.603 20.394 14.012 1.00 0.00 H +ATOM 1359 CG TRP A 87 8.481 18.683 14.522 1.00 44.10 C +ATOM 1360 CD1 TRP A 87 8.240 17.811 15.535 1.00 44.10 C +ATOM 1361 HD1 TRP A 87 8.983 17.480 16.260 1.00 0.00 H +ATOM 1362 CD2 TRP A 87 7.234 18.836 13.825 1.00 44.10 C +ATOM 1363 NE1 TRP A 87 6.926 17.405 15.517 1.00 44.10 N +ATOM 1364 HE1 TRP A 87 6.489 16.740 16.187 1.00 0.00 H +ATOM 1365 CE2 TRP A 87 6.287 18.017 14.475 1.00 44.10 C +ATOM 1366 CE3 TRP A 87 6.829 19.579 12.713 1.00 44.10 C +ATOM 1367 HE3 TRP A 87 7.534 20.222 12.185 1.00 0.00 H +ATOM 1368 CZ2 TRP A 87 4.969 17.918 14.057 1.00 44.10 C +ATOM 1369 HZ2 TRP A 87 4.255 17.279 14.577 1.00 0.00 H +ATOM 1370 CZ3 TRP A 87 5.516 19.480 12.298 1.00 44.10 C +ATOM 1371 HZ3 TRP A 87 5.183 20.055 11.434 1.00 0.00 H +ATOM 1372 CH2 TRP A 87 4.602 18.653 12.969 1.00 44.10 C +ATOM 1373 HH2 TRP A 87 3.574 18.597 12.612 1.00 0.00 H +ATOM 1374 N GLU A 88 11.800 20.139 11.465 1.00 32.74 N +ATOM 1375 H GLU A 88 11.043 19.958 10.775 1.00 0.00 H +ATOM 1376 CA GLU A 88 12.918 20.992 11.095 1.00 32.74 C +ATOM 1377 HA GLU A 88 13.853 20.615 11.509 1.00 0.00 H +ATOM 1378 C GLU A 88 12.552 22.370 11.616 1.00 32.74 C +ATOM 1379 O GLU A 88 13.416 23.120 12.054 1.00 32.74 O +ATOM 1380 CB GLU A 88 13.098 21.051 9.585 1.00 60.00 C +ATOM 1381 HB1 GLU A 88 13.193 20.033 9.207 1.00 0.00 H +ATOM 1382 HB2 GLU A 88 12.216 21.519 9.148 1.00 0.00 H +ATOM 1383 CG GLU A 88 14.322 21.839 9.161 1.00 60.00 C +ATOM 1384 HG1 GLU A 88 14.398 22.727 9.788 1.00 0.00 H +ATOM 1385 HG2 GLU A 88 15.204 21.216 9.308 1.00 0.00 H +ATOM 1386 CD GLU A 88 14.275 22.277 7.705 1.00 60.00 C +ATOM 1387 OE1 GLU A 88 14.550 21.446 6.808 1.00 60.00 O +ATOM 1388 OE2 GLU A 88 13.967 23.462 7.455 1.00 60.00 O +ATOM 1389 N ASN A 89 11.258 22.682 11.553 1.00 20.75 N +ATOM 1390 H ASN A 89 10.607 21.976 11.153 1.00 0.00 H +ATOM 1391 CA ASN A 89 10.693 23.949 12.008 1.00 20.75 C +ATOM 1392 HA ASN A 89 11.378 24.408 12.721 1.00 0.00 H +ATOM 1393 C ASN A 89 9.328 23.634 12.597 1.00 20.75 C +ATOM 1394 O ASN A 89 8.873 22.487 12.571 1.00 20.75 O +ATOM 1395 CB ASN A 89 10.472 24.918 10.850 1.00 65.09 C +ATOM 1396 HB1 ASN A 89 9.815 24.444 10.121 1.00 0.00 H +ATOM 1397 HB2 ASN A 89 9.994 25.818 11.237 1.00 0.00 H +ATOM 1398 CG ASN A 89 11.749 25.312 10.159 1.00 65.09 C +ATOM 1399 OD1 ASN A 89 12.843 25.136 10.690 1.00 65.09 O +ATOM 1400 ND2 ASN A 89 11.617 25.867 8.961 1.00 65.09 N +ATOM 1401 1HD2 ASN A 89 12.460 26.172 8.434 1.00 0.00 H +ATOM 1402 2HD2 ASN A 89 10.671 25.997 8.549 1.00 0.00 H +ATOM 1403 N GLU A 90 8.637 24.676 13.041 1.00 36.45 N +ATOM 1404 H GLU A 90 9.053 25.625 12.957 1.00 0.00 H +ATOM 1405 CA GLU A 90 7.321 24.540 13.640 1.00 36.45 C +ATOM 1406 HA GLU A 90 7.421 23.922 14.532 1.00 0.00 H +ATOM 1407 C GLU A 90 6.325 23.815 12.729 1.00 36.45 C +ATOM 1408 O GLU A 90 5.546 22.991 13.197 1.00 36.45 O +ATOM 1409 CB GLU A 90 6.798 25.928 14.014 1.00128.02 C +ATOM 1410 HB1 GLU A 90 7.567 26.433 14.599 1.00 0.00 H +ATOM 1411 HB2 GLU A 90 6.622 26.483 13.092 1.00 0.00 H +ATOM 1412 CG GLU A 90 5.516 25.936 14.818 1.00128.02 C +ATOM 1413 HG1 GLU A 90 4.705 25.567 14.189 1.00 0.00 H +ATOM 1414 HG2 GLU A 90 5.637 25.276 15.677 1.00 0.00 H +ATOM 1415 CD GLU A 90 5.156 27.322 15.315 1.00128.02 C +ATOM 1416 OE1 GLU A 90 5.351 28.299 14.558 1.00128.02 O +ATOM 1417 OE2 GLU A 90 4.683 27.436 16.468 1.00128.02 O +ATOM 1418 N ASN A 91 6.386 24.098 11.427 1.00 39.12 N +ATOM 1419 H ASN A 91 7.103 24.773 11.093 1.00 0.00 H +ATOM 1420 CA ASN A 91 5.477 23.489 10.452 1.00 39.12 C +ATOM 1421 HA ASN A 91 4.992 22.671 10.985 1.00 0.00 H +ATOM 1422 C ASN A 91 6.175 22.857 9.254 1.00 39.12 C +ATOM 1423 O ASN A 91 5.722 22.965 8.118 1.00 39.12 O +ATOM 1424 CB ASN A 91 4.419 24.500 9.978 1.00 86.77 C +ATOM 1425 HB1 ASN A 91 4.087 24.212 8.980 1.00 0.00 H +ATOM 1426 HB2 ASN A 91 3.574 24.465 10.665 1.00 0.00 H +ATOM 1427 CG ASN A 91 4.937 25.927 9.922 1.00 86.77 C +ATOM 1428 OD1 ASN A 91 4.339 26.828 10.516 1.00 86.77 O +ATOM 1429 ND2 ASN A 91 6.038 26.144 9.202 1.00 86.77 N +ATOM 1430 1HD2 ASN A 91 6.427 27.105 9.124 1.00 0.00 H +ATOM 1431 2HD2 ASN A 91 6.508 25.352 8.719 1.00 0.00 H +ATOM 1432 N LYS A 92 7.276 22.180 9.522 1.00 41.48 N +ATOM 1433 H LYS A 92 7.612 22.119 10.504 1.00 0.00 H +ATOM 1434 CA LYS A 92 8.023 21.522 8.475 1.00 41.48 C +ATOM 1435 HA LYS A 92 7.327 21.216 7.694 1.00 0.00 H +ATOM 1436 C LYS A 92 8.720 20.286 9.030 1.00 41.48 C +ATOM 1437 O LYS A 92 9.484 20.370 9.997 1.00 41.48 O +ATOM 1438 CB LYS A 92 9.042 22.472 7.858 1.00 17.35 C +ATOM 1439 HB1 LYS A 92 8.510 23.284 7.363 1.00 0.00 H +ATOM 1440 HB2 LYS A 92 9.667 22.880 8.652 1.00 0.00 H +ATOM 1441 CG LYS A 92 9.931 21.783 6.845 1.00 17.35 C +ATOM 1442 HG1 LYS A 92 10.505 21.008 7.353 1.00 0.00 H +ATOM 1443 HG2 LYS A 92 9.302 21.326 6.081 1.00 0.00 H +ATOM 1444 CD LYS A 92 10.882 22.730 6.182 1.00 17.35 C +ATOM 1445 HD1 LYS A 92 10.316 23.493 5.647 1.00 0.00 H +ATOM 1446 HD2 LYS A 92 11.504 23.206 6.940 1.00 0.00 H +ATOM 1447 CE LYS A 92 11.762 21.990 5.210 1.00 17.35 C +ATOM 1448 HE1 LYS A 92 11.157 21.617 4.383 1.00 0.00 H +ATOM 1449 HE2 LYS A 92 12.239 21.151 5.717 1.00 0.00 H +ATOM 1450 NZ LYS A 92 12.807 22.913 4.685 1.00 17.35 N +ATOM 1451 HZ1 LYS A 92 12.350 23.712 4.201 1.00 0.00 H +ATOM 1452 HZ2 LYS A 92 13.383 23.268 5.475 1.00 0.00 H +ATOM 1453 HZ3 LYS A 92 13.414 22.401 4.014 1.00 0.00 H +ATOM 1454 N ILE A 93 8.439 19.148 8.400 1.00 38.24 N +ATOM 1455 H ILE A 93 7.788 19.185 7.590 1.00 0.00 H +ATOM 1456 CA ILE A 93 8.989 17.855 8.777 1.00 38.24 C +ATOM 1457 HA ILE A 93 9.386 17.926 9.790 1.00 0.00 H +ATOM 1458 C ILE A 93 10.067 17.474 7.774 1.00 38.24 C +ATOM 1459 O ILE A 93 9.868 17.604 6.578 1.00 38.24 O +ATOM 1460 CB ILE A 93 7.890 16.759 8.710 1.00 31.56 C +ATOM 1461 HB ILE A 93 7.657 16.577 7.661 1.00 0.00 H +ATOM 1462 CG1 ILE A 93 6.621 17.229 9.418 1.00 31.56 C +ATOM 1463 1HG1 ILE A 93 6.837 17.327 10.482 1.00 0.00 H +ATOM 1464 2HG1 ILE A 93 6.343 18.203 9.014 1.00 0.00 H +ATOM 1465 CG2 ILE A 93 8.385 15.459 9.324 1.00 31.56 C +ATOM 1466 1HG2 ILE A 93 9.262 15.112 8.778 1.00 0.00 H +ATOM 1467 2HG2 ILE A 93 8.649 15.629 10.368 1.00 0.00 H +ATOM 1468 3HG2 ILE A 93 7.597 14.708 9.265 1.00 0.00 H +ATOM 1469 CD1 ILE A 93 5.451 16.297 9.256 1.00 31.56 C +ATOM 1470 1HD1 ILE A 93 5.212 16.197 8.197 1.00 0.00 H +ATOM 1471 2HD1 ILE A 93 5.707 15.320 9.666 1.00 0.00 H +ATOM 1472 3HD1 ILE A 93 4.590 16.701 9.788 1.00 0.00 H +ATOM 1473 N HIS A 94 11.226 17.061 8.258 1.00 37.72 N +ATOM 1474 H HIS A 94 11.378 17.051 9.287 1.00 0.00 H +ATOM 1475 CA HIS A 94 12.284 16.623 7.376 1.00 37.72 C +ATOM 1476 HA HIS A 94 12.061 16.845 6.332 1.00 0.00 H +ATOM 1477 C HIS A 94 12.415 15.139 7.653 1.00 37.72 C +ATOM 1478 O HIS A 94 12.581 14.739 8.803 1.00 37.72 O +ATOM 1479 CB HIS A 94 13.590 17.324 7.702 1.00 37.16 C +ATOM 1480 HB1 HIS A 94 13.458 18.394 7.541 1.00 0.00 H +ATOM 1481 HB2 HIS A 94 13.828 17.143 8.750 1.00 0.00 H +ATOM 1482 CG HIS A 94 14.738 16.856 6.867 1.00 37.16 C +ATOM 1483 ND1 HIS A 94 15.242 17.594 5.816 1.00 37.16 N +ATOM 1484 CD2 HIS A 94 15.459 15.708 6.901 1.00 37.16 C +ATOM 1485 HD2 HIS A 94 15.337 14.888 7.608 1.00 0.00 H +ATOM 1486 CE1 HIS A 94 16.222 16.921 5.237 1.00 37.16 C +ATOM 1487 HE1 HIS A 94 16.806 17.255 4.380 1.00 0.00 H +ATOM 1488 NE2 HIS A 94 16.372 15.773 5.876 1.00 37.16 N +ATOM 1489 N CYS A 95 12.375 14.321 6.608 1.00 28.02 N +ATOM 1490 H CYS A 95 12.284 14.716 5.650 1.00 0.00 H +ATOM 1491 CA CYS A 95 12.457 12.879 6.785 1.00 28.02 C +ATOM 1492 HA CYS A 95 12.657 12.688 7.839 1.00 0.00 H +ATOM 1493 C CYS A 95 13.593 12.270 5.998 1.00 28.02 C +ATOM 1494 O CYS A 95 13.585 12.287 4.772 1.00 28.02 O +ATOM 1495 CB CYS A 95 11.137 12.234 6.386 1.00 33.29 C +ATOM 1496 HB1 CYS A 95 10.975 12.430 5.326 1.00 0.00 H +ATOM 1497 HB2 CYS A 95 10.344 12.706 6.967 1.00 0.00 H +ATOM 1498 SG CYS A 95 11.028 10.453 6.643 1.00 33.29 S +ATOM 1499 HG CYS A 95 9.786 10.007 6.240 1.00 0.00 H +ATOM 1500 N THR A 96 14.584 11.766 6.724 1.00 40.85 N +ATOM 1501 H THR A 96 14.515 11.822 7.760 1.00 0.00 H +ATOM 1502 CA THR A 96 15.760 11.140 6.145 1.00 40.85 C +ATOM 1503 HA THR A 96 16.047 11.682 5.244 1.00 0.00 H +ATOM 1504 C THR A 96 15.433 9.700 5.847 1.00 40.85 C +ATOM 1505 O THR A 96 14.808 9.043 6.661 1.00 40.85 O +ATOM 1506 CB THR A 96 16.899 11.152 7.142 1.00 59.09 C +ATOM 1507 HB THR A 96 16.548 10.730 8.084 1.00 0.00 H +ATOM 1508 OG1 THR A 96 17.330 12.499 7.338 1.00 59.09 O +ATOM 1509 HG1 THR A 96 18.075 12.514 7.989 1.00 0.00 H +ATOM 1510 CG2 THR A 96 18.057 10.308 6.653 1.00 59.09 C +ATOM 1511 1HG2 THR A 96 18.425 10.710 5.709 1.00 0.00 H +ATOM 1512 2HG2 THR A 96 18.857 10.327 7.393 1.00 0.00 H +ATOM 1513 3HG2 THR A 96 17.720 9.282 6.506 1.00 0.00 H +ATOM 1514 N GLN A 97 15.884 9.191 4.708 1.00 40.11 N +ATOM 1515 H GLN A 97 16.442 9.784 4.061 1.00 0.00 H +ATOM 1516 CA GLN A 97 15.602 7.809 4.361 1.00 40.11 C +ATOM 1517 HA GLN A 97 15.119 7.381 5.240 1.00 0.00 H +ATOM 1518 C GLN A 97 16.853 7.002 4.043 1.00 40.11 C +ATOM 1519 O GLN A 97 17.755 7.494 3.360 1.00 40.11 O +ATOM 1520 CB GLN A 97 14.704 7.743 3.132 1.00 39.23 C +ATOM 1521 HB1 GLN A 97 15.247 8.196 2.303 1.00 0.00 H +ATOM 1522 HB2 GLN A 97 14.522 6.691 2.913 1.00 0.00 H +ATOM 1523 CG GLN A 97 13.372 8.423 3.227 1.00 39.23 C +ATOM 1524 HG1 GLN A 97 12.829 8.026 4.085 1.00 0.00 H +ATOM 1525 HG2 GLN A 97 13.526 9.494 3.360 1.00 0.00 H +ATOM 1526 CD GLN A 97 12.556 8.190 1.970 1.00 39.23 C +ATOM 1527 OE1 GLN A 97 13.108 7.980 0.890 1.00 39.23 O +ATOM 1528 NE2 GLN A 97 11.239 8.226 2.101 1.00 39.23 N +ATOM 1529 1HE2 GLN A 97 10.630 8.074 1.272 1.00 0.00 H +ATOM 1530 2HE2 GLN A 97 10.814 8.407 3.033 1.00 0.00 H +ATOM 1531 N THR A 98 16.895 5.758 4.519 1.00 49.18 N +ATOM 1532 H THR A 98 16.114 5.416 5.115 1.00 0.00 H +ATOM 1533 CA THR A 98 18.014 4.860 4.224 1.00 49.18 C +ATOM 1534 HA THR A 98 18.613 5.344 3.453 1.00 0.00 H +ATOM 1535 C THR A 98 17.463 3.515 3.737 1.00 49.18 C +ATOM 1536 O THR A 98 16.579 2.926 4.362 1.00 49.18 O +ATOM 1537 CB THR A 98 18.956 4.625 5.429 1.00 40.63 C +ATOM 1538 HB THR A 98 19.764 3.968 5.107 1.00 0.00 H +ATOM 1539 OG1 THR A 98 18.226 4.019 6.494 1.00 40.63 O +ATOM 1540 HG1 THR A 98 17.858 3.152 6.189 1.00 0.00 H +ATOM 1541 CG2 THR A 98 19.562 5.923 5.911 1.00 40.63 C +ATOM 1542 1HG2 THR A 98 18.768 6.594 6.237 1.00 0.00 H +ATOM 1543 2HG2 THR A 98 20.234 5.721 6.745 1.00 0.00 H +ATOM 1544 3HG2 THR A 98 20.120 6.386 5.097 1.00 0.00 H +ATOM 1545 N LEU A 99 17.977 3.066 2.596 1.00 62.86 N +ATOM 1546 H LEU A 99 18.706 3.636 2.122 1.00 0.00 H +ATOM 1547 CA LEU A 99 17.567 1.815 1.981 1.00 62.86 C +ATOM 1548 HA LEU A 99 16.477 1.798 1.970 1.00 0.00 H +ATOM 1549 C LEU A 99 18.078 0.629 2.765 1.00 62.86 C +ATOM 1550 O LEU A 99 19.234 0.595 3.186 1.00 62.86 O +ATOM 1551 CB LEU A 99 18.113 1.723 0.558 1.00 73.59 C +ATOM 1552 HB1 LEU A 99 19.201 1.735 0.624 1.00 0.00 H +ATOM 1553 HB2 LEU A 99 17.786 0.769 0.144 1.00 0.00 H +ATOM 1554 CG LEU A 99 17.702 2.815 -0.427 1.00 73.59 C +ATOM 1555 HG LEU A 99 17.896 3.791 0.018 1.00 0.00 H +ATOM 1556 CD1 LEU A 99 18.516 2.712 -1.696 1.00 73.59 C +ATOM 1557 1HD1 LEU A 99 19.574 2.827 -1.458 1.00 0.00 H +ATOM 1558 2HD1 LEU A 99 18.349 1.738 -2.155 1.00 0.00 H +ATOM 1559 3HD1 LEU A 99 18.210 3.498 -2.387 1.00 0.00 H +ATOM 1560 CD2 LEU A 99 16.221 2.706 -0.723 1.00 73.59 C +ATOM 1561 1HD2 LEU A 99 16.010 1.729 -1.158 1.00 0.00 H +ATOM 1562 2HD2 LEU A 99 15.657 2.823 0.202 1.00 0.00 H +ATOM 1563 3HD2 LEU A 99 15.934 3.488 -1.426 1.00 0.00 H +ATOM 1564 N LEU A 100 17.212 -0.354 2.945 1.00 59.49 N +ATOM 1565 H LEU A 100 16.246 -0.257 2.571 1.00 0.00 H +ATOM 1566 CA LEU A 100 17.582 -1.567 3.655 1.00 59.49 C +ATOM 1567 HA LEU A 100 18.284 -1.342 4.458 1.00 0.00 H +ATOM 1568 C LEU A 100 18.205 -2.527 2.632 1.00 59.49 C +ATOM 1569 O LEU A 100 18.779 -3.558 2.995 1.00 59.49 O +ATOM 1570 CB LEU A 100 16.332 -2.213 4.256 1.00 23.89 C +ATOM 1571 HB1 LEU A 100 15.841 -2.766 3.455 1.00 0.00 H +ATOM 1572 HB2 LEU A 100 16.669 -2.910 5.023 1.00 0.00 H +ATOM 1573 CG LEU A 100 15.268 -1.314 4.901 1.00 23.89 C +ATOM 1574 HG LEU A 100 15.022 -0.511 4.205 1.00 0.00 H +ATOM 1575 CD1 LEU A 100 14.003 -2.129 5.179 1.00 23.89 C +ATOM 1576 1HD1 LEU A 100 13.618 -2.530 4.242 1.00 0.00 H +ATOM 1577 2HD1 LEU A 100 14.242 -2.949 5.856 1.00 0.00 H +ATOM 1578 3HD1 LEU A 100 13.251 -1.486 5.637 1.00 0.00 H +ATOM 1579 CD2 LEU A 100 15.791 -0.659 6.170 1.00 23.89 C +ATOM 1580 1HD2 LEU A 100 16.073 -1.431 6.886 1.00 0.00 H +ATOM 1581 2HD2 LEU A 100 16.662 -0.049 5.930 1.00 0.00 H +ATOM 1582 3HD2 LEU A 100 15.012 -0.030 6.600 1.00 0.00 H +ATOM 1583 N GLU A 101 18.098 -2.160 1.354 1.00 96.19 N +ATOM 1584 H GLU A 101 17.639 -1.253 1.135 1.00 0.00 H +ATOM 1585 CA GLU A 101 18.596 -2.973 0.247 1.00 96.19 C +ATOM 1586 HA GLU A 101 18.875 -3.924 0.701 1.00 0.00 H +ATOM 1587 C GLU A 101 19.886 -2.493 -0.428 1.00 96.19 C +ATOM 1588 O GLU A 101 19.899 -2.188 -1.625 1.00 96.19 O +ATOM 1589 CB GLU A 101 17.487 -3.137 -0.796 1.00224.20 C +ATOM 1590 HB1 GLU A 101 17.268 -2.159 -1.224 1.00 0.00 H +ATOM 1591 HB2 GLU A 101 17.847 -3.803 -1.580 1.00 0.00 H +ATOM 1592 CG GLU A 101 16.197 -3.714 -0.229 1.00224.20 C +ATOM 1593 HG1 GLU A 101 16.381 -4.744 0.077 1.00 0.00 H +ATOM 1594 HG2 GLU A 101 15.905 -3.125 0.640 1.00 0.00 H +ATOM 1595 CD GLU A 101 15.057 -3.702 -1.228 1.00224.20 C +ATOM 1596 OE1 GLU A 101 14.677 -2.604 -1.693 1.00224.20 O +ATOM 1597 OE2 GLU A 101 14.535 -4.793 -1.541 1.00224.20 O +ATOM 1598 N GLY A 102 20.954 -2.399 0.360 1.00 92.33 N +ATOM 1599 H GLY A 102 20.850 -2.610 1.373 1.00 0.00 H +ATOM 1600 CA GLY A 102 22.263 -2.011 -0.145 1.00 92.33 C +ATOM 1601 HA1 GLY A 102 22.931 -2.025 0.716 1.00 0.00 H +ATOM 1602 HA2 GLY A 102 22.557 -2.794 -0.844 1.00 0.00 H +ATOM 1603 C GLY A 102 22.530 -0.694 -0.858 1.00 92.33 C +ATOM 1604 O GLY A 102 22.685 0.347 -0.218 1.00 92.33 O +ATOM 1605 N ASP A 103 22.640 -0.765 -2.187 1.00 92.06 N +ATOM 1606 H ASP A 103 22.498 -1.688 -2.644 1.00 0.00 H +ATOM 1607 CA ASP A 103 22.950 0.389 -3.037 1.00 92.06 C +ATOM 1608 HA ASP A 103 23.595 1.002 -2.407 1.00 0.00 H +ATOM 1609 C ASP A 103 21.798 1.311 -3.413 1.00 92.06 C +ATOM 1610 O ASP A 103 20.657 0.866 -3.586 1.00 92.06 O +ATOM 1611 CB ASP A 103 23.642 -0.085 -4.319 1.00156.86 C +ATOM 1612 HB1 ASP A 103 22.985 -0.789 -4.830 1.00 0.00 H +ATOM 1613 HB2 ASP A 103 23.817 0.779 -4.961 1.00 0.00 H +ATOM 1614 CG ASP A 103 24.968 -0.766 -4.052 1.00156.86 C +ATOM 1615 OD1 ASP A 103 25.826 -0.153 -3.382 1.00156.86 O +ATOM 1616 OD2 ASP A 103 25.156 -1.912 -4.514 1.00156.86 O +ATOM 1617 N GLY A 104 22.126 2.591 -3.596 1.00 78.73 N +ATOM 1618 H GLY A 104 23.116 2.883 -3.468 1.00 0.00 H +ATOM 1619 CA GLY A 104 21.135 3.589 -3.970 1.00 78.73 C +ATOM 1620 HA1 GLY A 104 20.877 3.435 -5.018 1.00 0.00 H +ATOM 1621 HA2 GLY A 104 20.250 3.437 -3.353 1.00 0.00 H +ATOM 1622 C GLY A 104 21.590 5.033 -3.800 1.00 78.73 C +ATOM 1623 O GLY A 104 22.765 5.281 -3.525 1.00 78.73 O +ATOM 1624 N PRO A 105 20.691 6.014 -4.018 1.00 71.30 N +ATOM 1625 CA PRO A 105 21.009 7.437 -3.881 1.00 71.30 C +ATOM 1626 HA PRO A 105 22.079 7.646 -3.861 1.00 0.00 H +ATOM 1627 C PRO A 105 20.444 7.976 -2.578 1.00 71.30 C +ATOM 1628 O PRO A 105 19.395 7.525 -2.120 1.00 71.30 O +ATOM 1629 CB PRO A 105 20.295 8.067 -5.084 1.00 34.93 C +ATOM 1630 HB1 PRO A 105 19.708 8.930 -4.769 1.00 0.00 H +ATOM 1631 HB2 PRO A 105 21.019 8.377 -5.837 1.00 0.00 H +ATOM 1632 CG PRO A 105 19.371 6.959 -5.646 1.00 34.93 C +ATOM 1633 HG1 PRO A 105 18.363 7.346 -5.793 1.00 0.00 H +ATOM 1634 HG2 PRO A 105 19.759 6.589 -6.595 1.00 0.00 H +ATOM 1635 CD PRO A 105 19.362 5.861 -4.624 1.00 34.93 C +ATOM 1636 HD1 PRO A 105 19.247 4.883 -5.091 1.00 0.00 H +ATOM 1637 HD2 PRO A 105 18.570 6.007 -3.890 1.00 0.00 H +ATOM 1638 N LYS A 106 21.134 8.944 -1.985 1.00 49.92 N +ATOM 1639 H LYS A 106 22.015 9.281 -2.423 1.00 0.00 H +ATOM 1640 CA LYS A 106 20.685 9.543 -0.737 1.00 49.92 C +ATOM 1641 HA LYS A 106 20.628 8.770 0.029 1.00 0.00 H +ATOM 1642 C LYS A 106 19.303 10.168 -0.941 1.00 49.92 C +ATOM 1643 O LYS A 106 19.189 11.241 -1.542 1.00 49.92 O +ATOM 1644 CB LYS A 106 21.675 10.621 -0.281 1.00161.12 C +ATOM 1645 HB1 LYS A 106 21.699 11.405 -1.038 1.00 0.00 H +ATOM 1646 HB2 LYS A 106 21.317 11.037 0.661 1.00 0.00 H +ATOM 1647 CG LYS A 106 23.095 10.117 -0.071 1.00161.12 C +ATOM 1648 HG1 LYS A 106 23.084 9.337 0.691 1.00 0.00 H +ATOM 1649 HG2 LYS A 106 23.464 9.702 -1.009 1.00 0.00 H +ATOM 1650 CD LYS A 106 24.032 11.233 0.378 1.00161.12 C +ATOM 1651 HD1 LYS A 106 24.156 11.945 -0.438 1.00 0.00 H +ATOM 1652 HD2 LYS A 106 23.595 11.741 1.238 1.00 0.00 H +ATOM 1653 CE LYS A 106 25.400 10.677 0.768 1.00161.12 C +ATOM 1654 HE1 LYS A 106 25.846 10.208 -0.109 1.00 0.00 H +ATOM 1655 HE2 LYS A 106 25.260 9.928 1.548 1.00 0.00 H +ATOM 1656 NZ LYS A 106 26.338 11.721 1.276 1.00161.12 N +ATOM 1657 HZ1 LYS A 106 26.489 12.438 0.538 1.00 0.00 H +ATOM 1658 HZ2 LYS A 106 25.930 12.171 2.120 1.00 0.00 H +ATOM 1659 HZ3 LYS A 106 27.246 11.279 1.523 1.00 0.00 H +ATOM 1660 N THR A 107 18.250 9.490 -0.489 1.00 30.98 N +ATOM 1661 H THR A 107 18.384 8.569 -0.025 1.00 0.00 H +ATOM 1662 CA THR A 107 16.910 10.041 -0.646 1.00 30.98 C +ATOM 1663 HA THR A 107 17.014 10.825 -1.396 1.00 0.00 H +ATOM 1664 C THR A 107 16.372 10.666 0.650 1.00 30.98 C +ATOM 1665 O THR A 107 16.818 10.336 1.760 1.00 30.98 O +ATOM 1666 CB THR A 107 15.896 8.990 -1.155 1.00 33.88 C +ATOM 1667 HB THR A 107 14.963 9.505 -1.385 1.00 0.00 H +ATOM 1668 OG1 THR A 107 15.679 8.002 -0.145 1.00 33.88 O +ATOM 1669 HG1 THR A 107 16.537 7.556 0.068 1.00 0.00 H +ATOM 1670 CG2 THR A 107 16.398 8.309 -2.413 1.00 33.88 C +ATOM 1671 1HG2 THR A 107 17.333 7.793 -2.197 1.00 0.00 H +ATOM 1672 2HG2 THR A 107 15.655 7.589 -2.756 1.00 0.00 H +ATOM 1673 3HG2 THR A 107 16.566 9.057 -3.188 1.00 0.00 H +ATOM 1674 N TYR A 108 15.423 11.588 0.489 1.00 31.63 N +ATOM 1675 H TYR A 108 15.127 11.834 -0.477 1.00 0.00 H +ATOM 1676 CA TYR A 108 14.780 12.269 1.611 1.00 31.63 C +ATOM 1677 HA TYR A 108 14.602 11.537 2.399 1.00 0.00 H +ATOM 1678 C TYR A 108 13.447 12.869 1.159 1.00 31.63 C +ATOM 1679 O TYR A 108 13.077 12.784 -0.023 1.00 31.63 O +ATOM 1680 CB TYR A 108 15.686 13.378 2.176 1.00 38.16 C +ATOM 1681 HB1 TYR A 108 15.263 13.706 3.126 1.00 0.00 H +ATOM 1682 HB2 TYR A 108 16.674 12.950 2.348 1.00 0.00 H +ATOM 1683 CG TYR A 108 15.853 14.607 1.284 1.00 38.16 C +ATOM 1684 CD1 TYR A 108 16.833 14.653 0.298 1.00 38.16 C +ATOM 1685 HD1 TYR A 108 17.469 13.783 0.137 1.00 0.00 H +ATOM 1686 CD2 TYR A 108 15.056 15.737 1.457 1.00 38.16 C +ATOM 1687 HD2 TYR A 108 14.278 15.730 2.220 1.00 0.00 H +ATOM 1688 CE1 TYR A 108 17.018 15.786 -0.486 1.00 38.16 C +ATOM 1689 HE1 TYR A 108 17.792 15.800 -1.253 1.00 0.00 H +ATOM 1690 CE2 TYR A 108 15.234 16.872 0.676 1.00 38.16 C +ATOM 1691 HE2 TYR A 108 14.598 17.745 0.825 1.00 0.00 H +ATOM 1692 CZ TYR A 108 16.221 16.888 -0.290 1.00 38.16 C +ATOM 1693 OH TYR A 108 16.428 18.022 -1.046 1.00 38.16 O +ATOM 1694 HH TYR A 108 17.167 17.861 -1.685 1.00 0.00 H +ATOM 1695 N TRP A 109 12.703 13.410 2.113 1.00 33.84 N +ATOM 1696 H TRP A 109 13.032 13.369 3.099 1.00 0.00 H +ATOM 1697 CA TRP A 109 11.443 14.056 1.813 1.00 33.84 C +ATOM 1698 HA TRP A 109 11.523 14.575 0.858 1.00 0.00 H +ATOM 1699 C TRP A 109 11.144 15.082 2.893 1.00 33.84 C +ATOM 1700 O TRP A 109 11.604 14.933 4.022 1.00 33.84 O +ATOM 1701 CB TRP A 109 10.299 13.035 1.623 1.00 17.04 C +ATOM 1702 HB1 TRP A 109 9.463 13.576 1.180 1.00 0.00 H +ATOM 1703 HB2 TRP A 109 10.658 12.285 0.919 1.00 0.00 H +ATOM 1704 CG TRP A 109 9.754 12.288 2.820 1.00 17.04 C +ATOM 1705 CD1 TRP A 109 9.773 10.928 2.999 1.00 17.04 C +ATOM 1706 HD1 TRP A 109 10.322 10.225 2.373 1.00 0.00 H +ATOM 1707 CD2 TRP A 109 8.935 12.815 3.893 1.00 17.04 C +ATOM 1708 NE1 TRP A 109 8.998 10.578 4.085 1.00 17.04 N +ATOM 1709 HE1 TRP A 109 8.836 9.608 4.423 1.00 0.00 H +ATOM 1710 CE2 TRP A 109 8.475 11.716 4.648 1.00 17.04 C +ATOM 1711 CE3 TRP A 109 8.540 14.102 4.276 1.00 17.04 C +ATOM 1712 HE3 TRP A 109 8.881 14.974 3.718 1.00 0.00 H +ATOM 1713 CZ2 TRP A 109 7.641 11.870 5.753 1.00 17.04 C +ATOM 1714 HZ2 TRP A 109 7.298 11.008 6.325 1.00 0.00 H +ATOM 1715 CZ3 TRP A 109 7.711 14.250 5.372 1.00 17.04 C +ATOM 1716 HZ3 TRP A 109 7.398 15.249 5.677 1.00 0.00 H +ATOM 1717 CH2 TRP A 109 7.268 13.141 6.095 1.00 17.04 C +ATOM 1718 HH2 TRP A 109 6.610 13.291 6.951 1.00 0.00 H +ATOM 1719 N THR A 110 10.464 16.173 2.538 1.00 39.03 N +ATOM 1720 H THR A 110 10.159 16.296 1.551 1.00 0.00 H +ATOM 1721 CA THR A 110 10.147 17.194 3.529 1.00 39.03 C +ATOM 1722 HA THR A 110 10.114 16.656 4.476 1.00 0.00 H +ATOM 1723 C THR A 110 8.801 17.863 3.280 1.00 39.03 C +ATOM 1724 O THR A 110 8.666 18.641 2.342 1.00 39.03 O +ATOM 1725 CB THR A 110 11.232 18.319 3.587 1.00 32.78 C +ATOM 1726 HB THR A 110 11.122 18.828 4.544 1.00 0.00 H +ATOM 1727 OG1 THR A 110 11.040 19.232 2.502 1.00 32.78 O +ATOM 1728 HG1 THR A 110 10.140 19.640 2.570 1.00 0.00 H +ATOM 1729 CG2 THR A 110 12.652 17.748 3.499 1.00 32.78 C +ATOM 1730 1HG2 THR A 110 12.775 17.228 2.549 1.00 0.00 H +ATOM 1731 2HG2 THR A 110 13.374 18.562 3.565 1.00 0.00 H +ATOM 1732 3HG2 THR A 110 12.813 17.050 4.320 1.00 0.00 H +ATOM 1733 N ARG A 111 7.808 17.562 4.113 1.00 35.58 N +ATOM 1734 H ARG A 111 7.968 16.869 4.872 1.00 0.00 H +ATOM 1735 CA ARG A 111 6.490 18.194 3.977 1.00 35.58 C +ATOM 1736 HA ARG A 111 6.335 18.464 2.932 1.00 0.00 H +ATOM 1737 C ARG A 111 6.452 19.459 4.848 1.00 35.58 C +ATOM 1738 O ARG A 111 6.873 19.441 5.998 1.00 35.58 O +ATOM 1739 CB ARG A 111 5.357 17.231 4.358 1.00 18.64 C +ATOM 1740 HB1 ARG A 111 5.603 16.775 5.317 1.00 0.00 H +ATOM 1741 HB2 ARG A 111 4.437 17.807 4.457 1.00 0.00 H +ATOM 1742 CG ARG A 111 5.117 16.115 3.345 1.00 18.64 C +ATOM 1743 HG1 ARG A 111 4.909 16.557 2.371 1.00 0.00 H +ATOM 1744 HG2 ARG A 111 6.012 15.497 3.278 1.00 0.00 H +ATOM 1745 CD ARG A 111 3.942 15.244 3.755 1.00 18.64 C +ATOM 1746 HD1 ARG A 111 3.077 15.890 3.905 1.00 0.00 H +ATOM 1747 HD2 ARG A 111 4.195 14.754 4.695 1.00 0.00 H +ATOM 1748 NE ARG A 111 3.573 14.205 2.784 1.00 18.64 N +ATOM 1749 HE ARG A 111 2.678 14.327 2.269 1.00 0.00 H +ATOM 1750 CZ ARG A 111 4.296 13.117 2.510 1.00 18.64 C +ATOM 1751 NH1 ARG A 111 5.465 12.879 3.093 1.00 18.64 N +ATOM 1752 1HH1 ARG A 111 5.846 13.552 3.789 1.00 0.00 H +ATOM 1753 2HH1 ARG A 111 6.000 12.020 2.854 1.00 0.00 H +ATOM 1754 NH2 ARG A 111 3.784 12.187 1.727 1.00 18.64 N +ATOM 1755 1HH2 ARG A 111 2.829 12.307 1.332 1.00 0.00 H +ATOM 1756 2HH2 ARG A 111 4.335 11.334 1.504 1.00 0.00 H +ATOM 1757 N GLU A 112 5.954 20.558 4.292 1.00 44.36 N +ATOM 1758 H GLU A 112 5.597 20.510 3.317 1.00 0.00 H +ATOM 1759 CA GLU A 112 5.892 21.830 5.005 1.00 44.36 C +ATOM 1760 HA GLU A 112 5.887 21.624 6.075 1.00 0.00 H +ATOM 1761 C GLU A 112 4.618 22.607 4.693 1.00 44.36 C +ATOM 1762 O GLU A 112 4.265 22.761 3.527 1.00 44.36 O +ATOM 1763 CB GLU A 112 7.107 22.660 4.610 1.00 68.83 C +ATOM 1764 HB1 GLU A 112 7.958 22.315 5.198 1.00 0.00 H +ATOM 1765 HB2 GLU A 112 7.304 22.488 3.552 1.00 0.00 H +ATOM 1766 CG GLU A 112 6.964 24.144 4.823 1.00 68.83 C +ATOM 1767 HG1 GLU A 112 6.048 24.480 4.338 1.00 0.00 H +ATOM 1768 HG2 GLU A 112 6.899 24.339 5.893 1.00 0.00 H +ATOM 1769 CD GLU A 112 8.130 24.928 4.256 1.00 68.83 C +ATOM 1770 OE1 GLU A 112 9.081 24.315 3.721 1.00 68.83 O +ATOM 1771 OE2 GLU A 112 8.095 26.171 4.347 1.00 68.83 O +ATOM 1772 N LEU A 113 3.945 23.107 5.730 1.00 38.88 N +ATOM 1773 H LEU A 113 4.310 22.945 6.690 1.00 0.00 H +ATOM 1774 CA LEU A 113 2.708 23.877 5.562 1.00 38.88 C +ATOM 1775 HA LEU A 113 2.188 23.542 4.665 1.00 0.00 H +ATOM 1776 C LEU A 113 3.053 25.356 5.425 1.00 38.88 C +ATOM 1777 O LEU A 113 3.415 25.984 6.408 1.00 38.88 O +ATOM 1778 CB LEU A 113 1.796 23.662 6.765 1.00 19.69 C +ATOM 1779 HB1 LEU A 113 1.893 22.619 7.068 1.00 0.00 H +ATOM 1780 HB2 LEU A 113 2.155 24.307 7.567 1.00 0.00 H +ATOM 1781 CG LEU A 113 0.303 23.949 6.576 1.00 19.69 C +ATOM 1782 HG LEU A 113 0.190 25.020 6.407 1.00 0.00 H +ATOM 1783 CD1 LEU A 113 -0.274 23.220 5.372 1.00 19.69 C +ATOM 1784 1HD1 LEU A 113 0.250 23.539 4.471 1.00 0.00 H +ATOM 1785 2HD1 LEU A 113 -0.149 22.145 5.505 1.00 0.00 H +ATOM 1786 3HD1 LEU A 113 -1.334 23.455 5.280 1.00 0.00 H +ATOM 1787 CD2 LEU A 113 -0.443 23.508 7.814 1.00 19.69 C +ATOM 1788 1HD2 LEU A 113 -0.290 22.440 7.968 1.00 0.00 H +ATOM 1789 2HD2 LEU A 113 -0.069 24.058 8.677 1.00 0.00 H +ATOM 1790 3HD2 LEU A 113 -1.507 23.709 7.687 1.00 0.00 H +ATOM 1791 N ALA A 114 2.939 25.905 4.213 1.00 54.79 N +ATOM 1792 H ALA A 114 2.588 25.320 3.428 1.00 0.00 H +ATOM 1793 CA ALA A 114 3.291 27.303 3.952 1.00 54.79 C +ATOM 1794 HA ALA A 114 4.177 27.468 4.564 1.00 0.00 H +ATOM 1795 C ALA A 114 2.293 28.337 4.406 1.00 54.79 C +ATOM 1796 O ALA A 114 2.665 29.340 5.006 1.00 54.79 O +ATOM 1797 CB ALA A 114 3.570 27.503 2.509 1.00 33.78 C +ATOM 1798 HB1 ALA A 114 4.401 26.864 2.209 1.00 0.00 H +ATOM 1799 HB2 ALA A 114 2.684 27.245 1.930 1.00 0.00 H +ATOM 1800 HB3 ALA A 114 3.830 28.547 2.332 1.00 0.00 H +ATOM 1801 N ASN A 115 1.044 28.152 4.014 1.00 51.18 N +ATOM 1802 H ASN A 115 0.823 27.324 3.425 1.00 0.00 H +ATOM 1803 CA ASN A 115 -0.038 29.064 4.375 1.00 51.18 C +ATOM 1804 HA ASN A 115 -0.192 29.133 5.452 1.00 0.00 H +ATOM 1805 C ASN A 115 -1.236 28.495 3.648 1.00 51.18 C +ATOM 1806 O ASN A 115 -1.574 28.920 2.544 1.00 51.18 O +ATOM 1807 CB ASN A 115 0.266 30.505 3.923 1.00120.69 C +ATOM 1808 HB1 ASN A 115 -0.666 31.069 3.909 1.00 0.00 H +ATOM 1809 HB2 ASN A 115 0.952 30.957 4.639 1.00 0.00 H +ATOM 1810 CG ASN A 115 0.896 30.573 2.537 1.00120.69 C +ATOM 1811 OD1 ASN A 115 0.196 30.662 1.530 1.00120.69 O +ATOM 1812 ND2 ASN A 115 2.224 30.554 2.484 1.00120.69 N +ATOM 1813 1HD2 ASN A 115 2.709 30.616 1.566 1.00 0.00 H +ATOM 1814 2HD2 ASN A 115 2.778 30.477 3.361 1.00 0.00 H +ATOM 1815 N ASP A 116 -1.841 27.478 4.251 1.00 80.89 N +ATOM 1816 H ASP A 116 -1.501 27.167 5.183 1.00 0.00 H +ATOM 1817 CA ASP A 116 -2.969 26.786 3.640 1.00 80.89 C +ATOM 1818 HA ASP A 116 -3.353 26.052 4.349 1.00 0.00 H +ATOM 1819 C ASP A 116 -2.490 26.077 2.370 1.00 80.89 C +ATOM 1820 O ASP A 116 -3.293 25.715 1.503 1.00 80.89 O +ATOM 1821 CB ASP A 116 -4.126 27.744 3.327 1.00147.23 C +ATOM 1822 HB1 ASP A 116 -3.728 28.755 3.235 1.00 0.00 H +ATOM 1823 HB2 ASP A 116 -4.580 27.446 2.382 1.00 0.00 H +ATOM 1824 CG ASP A 116 -5.195 27.738 4.404 1.00147.23 C +ATOM 1825 OD1 ASP A 116 -6.018 26.797 4.418 1.00147.23 O +ATOM 1826 OD2 ASP A 116 -5.216 28.676 5.230 1.00147.23 O +ATOM 1827 N GLU A 117 -1.171 25.914 2.262 1.00 48.02 N +ATOM 1828 H GLU A 117 -0.565 26.297 3.015 1.00 0.00 H +ATOM 1829 CA GLU A 117 -0.533 25.228 1.144 1.00 48.02 C +ATOM 1830 HA GLU A 117 -1.303 24.761 0.531 1.00 0.00 H +ATOM 1831 C GLU A 117 0.425 24.194 1.715 1.00 48.02 C +ATOM 1832 O GLU A 117 1.024 24.422 2.766 1.00 48.02 O +ATOM 1833 CB GLU A 117 0.236 26.191 0.253 1.00 62.32 C +ATOM 1834 HB1 GLU A 117 0.771 26.896 0.889 1.00 0.00 H +ATOM 1835 HB2 GLU A 117 0.952 25.618 -0.336 1.00 0.00 H +ATOM 1836 CG GLU A 117 -0.639 26.969 -0.688 1.00 62.32 C +ATOM 1837 HG1 GLU A 117 -1.455 26.327 -1.019 1.00 0.00 H +ATOM 1838 HG2 GLU A 117 -1.047 27.829 -0.157 1.00 0.00 H +ATOM 1839 CD GLU A 117 0.116 27.461 -1.903 1.00 62.32 C +ATOM 1840 OE1 GLU A 117 1.340 27.715 -1.786 1.00 62.32 O +ATOM 1841 OE2 GLU A 117 -0.522 27.589 -2.976 1.00 62.32 O +ATOM 1842 N LEU A 118 0.620 23.101 0.985 1.00 30.46 N +ATOM 1843 H LEU A 118 0.156 23.020 0.058 1.00 0.00 H +ATOM 1844 CA LEU A 118 1.465 22.019 1.451 1.00 30.46 C +ATOM 1845 HA LEU A 118 1.975 22.341 2.359 1.00 0.00 H +ATOM 1846 C LEU A 118 2.595 21.678 0.489 1.00 30.46 C +ATOM 1847 O LEU A 118 2.485 20.800 -0.353 1.00 30.46 O +ATOM 1848 CB LEU A 118 0.576 20.811 1.764 1.00 2.00 C +ATOM 1849 HB1 LEU A 118 -0.024 21.091 2.630 1.00 0.00 H +ATOM 1850 HB2 LEU A 118 -0.075 20.680 0.899 1.00 0.00 H +ATOM 1851 CG LEU A 118 1.157 19.428 2.076 1.00 2.00 C +ATOM 1852 HG LEU A 118 1.514 18.967 1.155 1.00 0.00 H +ATOM 1853 CD1 LEU A 118 2.335 19.528 3.012 1.00 2.00 C +ATOM 1854 1HD1 LEU A 118 3.113 20.136 2.551 1.00 0.00 H +ATOM 1855 2HD1 LEU A 118 2.017 19.990 3.946 1.00 0.00 H +ATOM 1856 3HD1 LEU A 118 2.724 18.530 3.213 1.00 0.00 H +ATOM 1857 CD2 LEU A 118 0.068 18.594 2.697 1.00 2.00 C +ATOM 1858 1HD2 LEU A 118 -0.277 19.073 3.613 1.00 0.00 H +ATOM 1859 2HD2 LEU A 118 -0.763 18.504 1.997 1.00 0.00 H +ATOM 1860 3HD2 LEU A 118 0.458 17.603 2.928 1.00 0.00 H +ATOM 1861 N ILE A 119 3.718 22.341 0.685 1.00 18.37 N +ATOM 1862 H ILE A 119 3.770 23.019 1.472 1.00 0.00 H +ATOM 1863 CA ILE A 119 4.880 22.159 -0.156 1.00 18.37 C +ATOM 1864 HA ILE A 119 4.520 22.159 -1.185 1.00 0.00 H +ATOM 1865 C ILE A 119 5.599 20.840 0.112 1.00 18.37 C +ATOM 1866 O ILE A 119 6.327 20.727 1.099 1.00 18.37 O +ATOM 1867 CB ILE A 119 5.891 23.300 0.096 1.00 20.61 C +ATOM 1868 HB ILE A 119 6.461 23.055 0.992 1.00 0.00 H +ATOM 1869 CG1 ILE A 119 5.168 24.625 0.348 1.00 20.61 C +ATOM 1870 1HG1 ILE A 119 4.560 24.514 1.246 1.00 0.00 H +ATOM 1871 2HG1 ILE A 119 5.921 25.396 0.513 1.00 0.00 H +ATOM 1872 CG2 ILE A 119 6.859 23.421 -1.052 1.00 20.61 C +ATOM 1873 1HG2 ILE A 119 7.406 22.485 -1.165 1.00 0.00 H +ATOM 1874 2HG2 ILE A 119 6.309 23.634 -1.968 1.00 0.00 H +ATOM 1875 3HG2 ILE A 119 7.560 24.231 -0.851 1.00 0.00 H +ATOM 1876 CD1 ILE A 119 4.272 25.077 -0.770 1.00 20.61 C +ATOM 1877 1HD1 ILE A 119 4.863 25.208 -1.677 1.00 0.00 H +ATOM 1878 2HD1 ILE A 119 3.501 24.326 -0.942 1.00 0.00 H +ATOM 1879 3HD1 ILE A 119 3.804 26.024 -0.499 1.00 0.00 H +ATOM 1880 N LEU A 120 5.432 19.858 -0.771 1.00 20.35 N +ATOM 1881 H LEU A 120 4.802 20.008 -1.585 1.00 0.00 H +ATOM 1882 CA LEU A 120 6.119 18.563 -0.621 1.00 20.35 C +ATOM 1883 HA LEU A 120 6.379 18.444 0.431 1.00 0.00 H +ATOM 1884 C LEU A 120 7.401 18.533 -1.450 1.00 20.35 C +ATOM 1885 O LEU A 120 7.404 18.936 -2.612 1.00 20.35 O +ATOM 1886 CB LEU A 120 5.203 17.404 -1.025 1.00 25.51 C +ATOM 1887 HB1 LEU A 120 4.450 17.312 -0.242 1.00 0.00 H +ATOM 1888 HB2 LEU A 120 4.721 17.695 -1.958 1.00 0.00 H +ATOM 1889 CG LEU A 120 5.785 16.000 -1.247 1.00 25.51 C +ATOM 1890 HG LEU A 120 6.561 16.065 -2.010 1.00 0.00 H +ATOM 1891 CD1 LEU A 120 6.476 15.429 -0.013 1.00 25.51 C +ATOM 1892 1HD1 LEU A 120 7.298 16.083 0.277 1.00 0.00 H +ATOM 1893 2HD1 LEU A 120 5.759 15.361 0.805 1.00 0.00 H +ATOM 1894 3HD1 LEU A 120 6.863 14.436 -0.242 1.00 0.00 H +ATOM 1895 CD2 LEU A 120 4.646 15.093 -1.689 1.00 25.51 C +ATOM 1896 1HD2 LEU A 120 3.881 15.069 -0.913 1.00 0.00 H +ATOM 1897 2HD2 LEU A 120 4.216 15.477 -2.614 1.00 0.00 H +ATOM 1898 3HD2 LEU A 120 5.029 14.086 -1.855 1.00 0.00 H +ATOM 1899 N THR A 121 8.483 18.039 -0.856 1.00 42.91 N +ATOM 1900 H THR A 121 8.405 17.687 0.120 1.00 0.00 H +ATOM 1901 CA THR A 121 9.776 17.974 -1.527 1.00 42.91 C +ATOM 1902 HA THR A 121 9.602 18.287 -2.556 1.00 0.00 H +ATOM 1903 C THR A 121 10.346 16.578 -1.489 1.00 42.91 C +ATOM 1904 O THR A 121 10.279 15.912 -0.463 1.00 42.91 O +ATOM 1905 CB THR A 121 10.801 18.894 -0.842 1.00 34.46 C +ATOM 1906 HB THR A 121 10.874 18.605 0.206 1.00 0.00 H +ATOM 1907 OG1 THR A 121 10.370 20.255 -0.934 1.00 34.46 O +ATOM 1908 HG1 THR A 121 11.034 20.841 -0.491 1.00 0.00 H +ATOM 1909 CG2 THR A 121 12.179 18.745 -1.479 1.00 34.46 C +ATOM 1910 1HG2 THR A 121 12.127 19.037 -2.528 1.00 0.00 H +ATOM 1911 2HG2 THR A 121 12.890 19.385 -0.957 1.00 0.00 H +ATOM 1912 3HG2 THR A 121 12.501 17.706 -1.406 1.00 0.00 H +ATOM 1913 N PHE A 122 10.937 16.156 -2.600 1.00 19.23 N +ATOM 1914 H PHE A 122 10.960 16.786 -3.427 1.00 0.00 H +ATOM 1915 CA PHE A 122 11.553 14.843 -2.700 1.00 19.23 C +ATOM 1916 HA PHE A 122 11.512 14.351 -1.728 1.00 0.00 H +ATOM 1917 C PHE A 122 12.959 15.055 -3.201 1.00 19.23 C +ATOM 1918 O PHE A 122 13.165 15.688 -4.233 1.00 19.23 O +ATOM 1919 CB PHE A 122 10.840 13.979 -3.726 1.00 22.17 C +ATOM 1920 HB1 PHE A 122 10.667 14.581 -4.618 1.00 0.00 H +ATOM 1921 HB2 PHE A 122 11.489 13.139 -3.976 1.00 0.00 H +ATOM 1922 CG PHE A 122 9.540 13.441 -3.270 1.00 22.17 C +ATOM 1923 CD1 PHE A 122 9.476 12.582 -2.197 1.00 22.17 C +ATOM 1924 HD1 PHE A 122 10.385 12.332 -1.650 1.00 0.00 H +ATOM 1925 CD2 PHE A 122 8.379 13.752 -3.947 1.00 22.17 C +ATOM 1926 HD2 PHE A 122 8.420 14.435 -4.795 1.00 0.00 H +ATOM 1927 CE1 PHE A 122 8.261 12.030 -1.804 1.00 22.17 C +ATOM 1928 HE1 PHE A 122 8.221 11.348 -0.955 1.00 0.00 H +ATOM 1929 CE2 PHE A 122 7.161 13.210 -3.566 1.00 22.17 C +ATOM 1930 HE2 PHE A 122 6.254 13.466 -4.113 1.00 0.00 H +ATOM 1931 CZ PHE A 122 7.101 12.348 -2.494 1.00 22.17 C +ATOM 1932 HZ PHE A 122 6.147 11.918 -2.189 1.00 0.00 H +ATOM 1933 N GLY A 123 13.939 14.541 -2.485 1.00 35.10 N +ATOM 1934 H GLY A 123 13.741 14.030 -1.601 1.00 0.00 H +ATOM 1935 CA GLY A 123 15.290 14.703 -2.954 1.00 35.10 C +ATOM 1936 HA1 GLY A 123 15.299 15.352 -3.829 1.00 0.00 H +ATOM 1937 HA2 GLY A 123 15.900 15.147 -2.168 1.00 0.00 H +ATOM 1938 C GLY A 123 15.843 13.350 -3.321 1.00 35.10 C +ATOM 1939 O GLY A 123 15.322 12.318 -2.881 1.00 35.10 O +ATOM 1940 N ALA A 124 16.881 13.351 -4.148 1.00 27.90 N +ATOM 1941 H ALA A 124 17.230 14.259 -4.517 1.00 0.00 H +ATOM 1942 CA ALA A 124 17.545 12.126 -4.554 1.00 27.90 C +ATOM 1943 HA ALA A 124 17.750 11.497 -3.688 1.00 0.00 H +ATOM 1944 C ALA A 124 18.822 12.530 -5.245 1.00 27.90 C +ATOM 1945 O ALA A 124 18.898 12.461 -6.461 1.00 27.90 O +ATOM 1946 CB ALA A 124 16.668 11.314 -5.488 1.00 12.95 C +ATOM 1947 HB1 ALA A 124 15.739 11.056 -4.979 1.00 0.00 H +ATOM 1948 HB2 ALA A 124 16.445 11.902 -6.378 1.00 0.00 H +ATOM 1949 HB3 ALA A 124 17.192 10.402 -5.775 1.00 0.00 H +ATOM 1950 N ASP A 125 19.803 12.981 -4.466 1.00 76.85 N +ATOM 1951 H ASP A 125 19.648 13.025 -3.439 1.00 0.00 H +ATOM 1952 CA ASP A 125 21.090 13.417 -5.004 1.00 76.85 C +ATOM 1953 HA ASP A 125 21.733 13.639 -4.152 1.00 0.00 H +ATOM 1954 C ASP A 125 20.894 14.640 -5.888 1.00 76.85 C +ATOM 1955 O ASP A 125 20.516 14.491 -7.044 1.00 76.85 O +ATOM 1956 CB ASP A 125 21.738 12.325 -5.878 1.00 72.87 C +ATOM 1957 HB1 ASP A 125 20.978 11.926 -6.550 1.00 0.00 H +ATOM 1958 HB2 ASP A 125 22.536 12.781 -6.463 1.00 0.00 H +ATOM 1959 CG ASP A 125 22.322 11.180 -5.086 1.00 72.87 C +ATOM 1960 OD1 ASP A 125 22.322 11.234 -3.839 1.00 72.87 O +ATOM 1961 OD2 ASP A 125 22.799 10.220 -5.727 1.00 72.87 O +ATOM 1962 N ASP A 126 21.194 15.831 -5.374 1.00 61.12 N +ATOM 1963 H ASP A 126 21.533 15.884 -4.392 1.00 0.00 H +ATOM 1964 CA ASP A 126 21.062 17.071 -6.148 1.00 61.12 C +ATOM 1965 HA ASP A 126 21.463 17.880 -5.537 1.00 0.00 H +ATOM 1966 C ASP A 126 19.604 17.317 -6.479 1.00 61.12 C +ATOM 1967 O ASP A 126 19.014 18.305 -6.043 1.00 61.12 O +ATOM 1968 CB ASP A 126 21.852 17.004 -7.470 1.00159.99 C +ATOM 1969 HB1 ASP A 126 21.389 16.255 -8.113 1.00 0.00 H +ATOM 1970 HB2 ASP A 126 21.800 17.979 -7.954 1.00 0.00 H +ATOM 1971 CG ASP A 126 23.312 16.638 -7.279 1.00159.99 C +ATOM 1972 OD1 ASP A 126 23.982 17.258 -6.427 1.00159.99 O +ATOM 1973 OD2 ASP A 126 23.794 15.739 -8.002 1.00159.99 O +ATOM 1974 N VAL A 127 19.058 16.435 -7.311 1.00 48.94 N +ATOM 1975 H VAL A 127 19.659 15.662 -7.663 1.00 0.00 H +ATOM 1976 CA VAL A 127 17.682 16.479 -7.760 1.00 48.94 C +ATOM 1977 HA VAL A 127 17.606 17.344 -8.419 1.00 0.00 H +ATOM 1978 C VAL A 127 16.671 16.728 -6.643 1.00 48.94 C +ATOM 1979 O VAL A 127 16.614 16.016 -5.638 1.00 48.94 O +ATOM 1980 CB VAL A 127 17.331 15.194 -8.549 1.00 9.22 C +ATOM 1981 HB VAL A 127 17.347 14.350 -7.859 1.00 0.00 H +ATOM 1982 CG1 VAL A 127 15.924 15.279 -9.152 1.00 9.22 C +ATOM 1983 1HG1 VAL A 127 15.194 15.406 -8.352 1.00 0.00 H +ATOM 1984 2HG1 VAL A 127 15.872 16.130 -9.832 1.00 0.00 H +ATOM 1985 3HG1 VAL A 127 15.709 14.361 -9.699 1.00 0.00 H +ATOM 1986 CG2 VAL A 127 18.360 14.974 -9.646 1.00 9.22 C +ATOM 1987 1HG2 VAL A 127 18.356 15.828 -10.323 1.00 0.00 H +ATOM 1988 2HG2 VAL A 127 19.348 14.867 -9.199 1.00 0.00 H +ATOM 1989 3HG2 VAL A 127 18.111 14.069 -10.200 1.00 0.00 H +ATOM 1990 N VAL A 128 15.906 17.791 -6.838 1.00 28.88 N +ATOM 1991 H VAL A 128 16.057 18.351 -7.701 1.00 0.00 H +ATOM 1992 CA VAL A 128 14.877 18.218 -5.926 1.00 28.88 C +ATOM 1993 HA VAL A 128 14.747 17.507 -5.110 1.00 0.00 H +ATOM 1994 C VAL A 128 13.591 18.350 -6.744 1.00 28.88 C +ATOM 1995 O VAL A 128 13.545 19.014 -7.785 1.00 28.88 O +ATOM 1996 CB VAL A 128 15.255 19.559 -5.329 1.00 20.46 C +ATOM 1997 HB VAL A 128 15.460 20.264 -6.135 1.00 0.00 H +ATOM 1998 CG1 VAL A 128 14.119 20.117 -4.503 1.00 20.46 C +ATOM 1999 1HG1 VAL A 128 13.241 20.248 -5.136 1.00 0.00 H +ATOM 2000 2HG1 VAL A 128 13.885 19.425 -3.694 1.00 0.00 H +ATOM 2001 3HG1 VAL A 128 14.414 21.080 -4.085 1.00 0.00 H +ATOM 2002 CG2 VAL A 128 16.474 19.394 -4.491 1.00 20.46 C +ATOM 2003 1HG2 VAL A 128 16.270 18.681 -3.692 1.00 0.00 H +ATOM 2004 2HG2 VAL A 128 17.292 19.024 -5.110 1.00 0.00 H +ATOM 2005 3HG2 VAL A 128 16.750 20.356 -4.059 1.00 0.00 H +ATOM 2006 N CYS A 129 12.554 17.682 -6.278 1.00 21.90 N +ATOM 2007 H CYS A 129 12.660 17.129 -5.404 1.00 0.00 H +ATOM 2008 CA CYS A 129 11.280 17.698 -6.946 1.00 21.90 C +ATOM 2009 HA CYS A 129 11.311 18.250 -7.886 1.00 0.00 H +ATOM 2010 C CYS A 129 10.306 18.339 -5.990 1.00 21.90 C +ATOM 2011 O CYS A 129 10.157 17.873 -4.856 1.00 21.90 O +ATOM 2012 CB CYS A 129 10.870 16.266 -7.248 1.00 19.34 C +ATOM 2013 HB1 CYS A 129 11.137 15.647 -6.392 1.00 0.00 H +ATOM 2014 HB2 CYS A 129 11.424 15.930 -8.125 1.00 0.00 H +ATOM 2015 SG CYS A 129 9.138 16.050 -7.570 1.00 19.34 S +ATOM 2016 HG CYS A 129 8.776 16.811 -8.663 1.00 0.00 H +ATOM 2017 N THR A 130 9.682 19.438 -6.407 1.00 2.00 N +ATOM 2018 H THR A 130 9.880 19.822 -7.353 1.00 0.00 H +ATOM 2019 CA THR A 130 8.724 20.100 -5.539 1.00 2.00 C +ATOM 2020 HA THR A 130 8.804 19.620 -4.563 1.00 0.00 H +ATOM 2021 C THR A 130 7.323 19.951 -6.091 1.00 2.00 C +ATOM 2022 O THR A 130 7.071 20.215 -7.270 1.00 2.00 O +ATOM 2023 CB THR A 130 9.020 21.570 -5.377 1.00 24.90 C +ATOM 2024 HB THR A 130 8.819 22.086 -6.316 1.00 0.00 H +ATOM 2025 OG1 THR A 130 10.390 21.739 -5.013 1.00 24.90 O +ATOM 2026 HG1 THR A 130 10.585 22.704 -4.906 1.00 0.00 H +ATOM 2027 CG2 THR A 130 8.151 22.138 -4.285 1.00 24.90 C +ATOM 2028 1HG2 THR A 130 8.352 21.612 -3.352 1.00 0.00 H +ATOM 2029 2HG2 THR A 130 8.372 23.198 -4.161 1.00 0.00 H +ATOM 2030 3HG2 THR A 130 7.102 22.013 -4.555 1.00 0.00 H +ATOM 2031 N ARG A 131 6.414 19.504 -5.239 1.00 23.85 N +ATOM 2032 H ARG A 131 6.700 19.276 -4.265 1.00 0.00 H +ATOM 2033 CA ARG A 131 5.036 19.325 -5.628 1.00 23.85 C +ATOM 2034 HA ARG A 131 4.790 19.655 -6.637 1.00 0.00 H +ATOM 2035 C ARG A 131 4.276 20.134 -4.591 1.00 23.85 C +ATOM 2036 O ARG A 131 4.542 20.010 -3.396 1.00 23.85 O +ATOM 2037 CB ARG A 131 4.706 17.838 -5.593 1.00 20.40 C +ATOM 2038 HB1 ARG A 131 4.886 17.453 -4.589 1.00 0.00 H +ATOM 2039 HB2 ARG A 131 3.657 17.696 -5.852 1.00 0.00 H +ATOM 2040 CG ARG A 131 5.581 17.075 -6.592 1.00 20.40 C +ATOM 2041 HG1 ARG A 131 5.243 17.321 -7.599 1.00 0.00 H +ATOM 2042 HG2 ARG A 131 6.612 17.406 -6.465 1.00 0.00 H +ATOM 2043 CD ARG A 131 5.544 15.569 -6.435 1.00 20.40 C +ATOM 2044 HD1 ARG A 131 5.894 15.316 -5.434 1.00 0.00 H +ATOM 2045 HD2 ARG A 131 6.211 15.126 -7.175 1.00 0.00 H +ATOM 2046 NE ARG A 131 4.212 15.007 -6.616 1.00 20.40 N +ATOM 2047 HE ARG A 131 3.730 14.631 -5.775 1.00 0.00 H +ATOM 2048 CZ ARG A 131 3.568 14.939 -7.776 1.00 20.40 C +ATOM 2049 NH1 ARG A 131 4.123 15.412 -8.880 1.00 20.40 N +ATOM 2050 1HH1 ARG A 131 5.070 15.841 -8.844 1.00 0.00 H +ATOM 2051 2HH1 ARG A 131 3.612 15.355 -9.784 1.00 0.00 H +ATOM 2052 NH2 ARG A 131 2.389 14.331 -7.842 1.00 20.40 N +ATOM 2053 1HH2 ARG A 131 1.973 13.910 -6.987 1.00 0.00 H +ATOM 2054 2HH2 ARG A 131 1.882 14.276 -8.749 1.00 0.00 H +ATOM 2055 N ILE A 132 3.394 21.020 -5.045 1.00 18.33 N +ATOM 2056 H ILE A 132 3.235 21.094 -6.070 1.00 0.00 H +ATOM 2057 CA ILE A 132 2.645 21.889 -4.149 1.00 18.33 C +ATOM 2058 HA ILE A 132 3.080 21.819 -3.152 1.00 0.00 H +ATOM 2059 C ILE A 132 1.203 21.469 -4.078 1.00 18.33 C +ATOM 2060 O ILE A 132 0.549 21.384 -5.096 1.00 18.33 O +ATOM 2061 CB ILE A 132 2.720 23.319 -4.662 1.00 2.00 C +ATOM 2062 HB ILE A 132 2.312 23.337 -5.672 1.00 0.00 H +ATOM 2063 CG1 ILE A 132 4.160 23.771 -4.662 1.00 2.00 C +ATOM 2064 1HG1 ILE A 132 4.527 23.799 -3.636 1.00 0.00 H +ATOM 2065 2HG1 ILE A 132 4.757 23.067 -5.241 1.00 0.00 H +ATOM 2066 CG2 ILE A 132 1.900 24.266 -3.809 1.00 2.00 C +ATOM 2067 1HG2 ILE A 132 0.856 23.952 -3.820 1.00 0.00 H +ATOM 2068 2HG2 ILE A 132 2.275 24.248 -2.786 1.00 0.00 H +ATOM 2069 3HG2 ILE A 132 1.981 25.276 -4.210 1.00 0.00 H +ATOM 2070 CD1 ILE A 132 4.279 25.093 -5.248 1.00 2.00 C +ATOM 2071 1HD1 ILE A 132 3.916 25.068 -6.275 1.00 0.00 H +ATOM 2072 2HD1 ILE A 132 3.686 25.801 -4.669 1.00 0.00 H +ATOM 2073 3HD1 ILE A 132 5.325 25.400 -5.239 1.00 0.00 H +ATOM 2074 N TYR A 133 0.704 21.215 -2.877 1.00 34.61 N +ATOM 2075 H TYR A 133 1.313 21.326 -2.041 1.00 0.00 H +ATOM 2076 CA TYR A 133 -0.676 20.785 -2.697 1.00 34.61 C +ATOM 2077 HA TYR A 133 -1.062 20.431 -3.653 1.00 0.00 H +ATOM 2078 C TYR A 133 -1.535 21.944 -2.236 1.00 34.61 C +ATOM 2079 O TYR A 133 -1.014 22.957 -1.796 1.00 34.61 O +ATOM 2080 CB TYR A 133 -0.737 19.644 -1.687 1.00 14.31 C +ATOM 2081 HB1 TYR A 133 -0.126 19.911 -0.825 1.00 0.00 H +ATOM 2082 HB2 TYR A 133 -1.772 19.516 -1.371 1.00 0.00 H +ATOM 2083 CG TYR A 133 -0.243 18.345 -2.236 1.00 14.31 C +ATOM 2084 CD1 TYR A 133 1.106 18.073 -2.341 1.00 14.31 C +ATOM 2085 HD1 TYR A 133 1.831 18.790 -1.955 1.00 0.00 H +ATOM 2086 CD2 TYR A 133 -1.134 17.422 -2.715 1.00 14.31 C +ATOM 2087 HD2 TYR A 133 -2.203 17.615 -2.624 1.00 0.00 H +ATOM 2088 CE1 TYR A 133 1.549 16.909 -2.926 1.00 14.31 C +ATOM 2089 HE1 TYR A 133 2.616 16.702 -3.005 1.00 0.00 H +ATOM 2090 CE2 TYR A 133 -0.710 16.261 -3.306 1.00 14.31 C +ATOM 2091 HE2 TYR A 133 -1.436 15.545 -3.690 1.00 0.00 H +ATOM 2092 CZ TYR A 133 0.625 16.007 -3.411 1.00 14.31 C +ATOM 2093 OH TYR A 133 1.007 14.840 -4.028 1.00 14.31 O +ATOM 2094 HH TYR A 133 1.995 14.781 -4.037 1.00 0.00 H +ATOM 2095 N VAL A 134 -2.849 21.752 -2.268 1.00 19.88 N +ATOM 2096 H VAL A 134 -3.208 20.826 -2.576 1.00 0.00 H +ATOM 2097 CA VAL A 134 -3.814 22.783 -1.890 1.00 19.88 C +ATOM 2098 HA VAL A 134 -3.375 23.417 -1.120 1.00 0.00 H +ATOM 2099 C VAL A 134 -5.091 22.131 -1.346 1.00 19.88 C +ATOM 2100 O VAL A 134 -5.615 21.179 -1.938 1.00 19.88 O +ATOM 2101 CB VAL A 134 -4.171 23.631 -3.134 1.00 19.92 C +ATOM 2102 HB VAL A 134 -4.001 23.023 -4.023 1.00 0.00 H +ATOM 2103 CG1 VAL A 134 -5.633 24.033 -3.119 1.00 19.92 C +ATOM 2104 1HG1 VAL A 134 -6.255 23.138 -3.116 1.00 0.00 H +ATOM 2105 2HG1 VAL A 134 -5.838 24.622 -2.225 1.00 0.00 H +ATOM 2106 3HG1 VAL A 134 -5.854 24.628 -4.005 1.00 0.00 H +ATOM 2107 CG2 VAL A 134 -3.285 24.854 -3.201 1.00 19.92 C +ATOM 2108 1HG2 VAL A 134 -3.430 25.456 -2.304 1.00 0.00 H +ATOM 2109 2HG2 VAL A 134 -2.242 24.543 -3.267 1.00 0.00 H +ATOM 2110 3HG2 VAL A 134 -3.546 25.442 -4.081 1.00 0.00 H +ATOM 2111 N ARG A 135 -5.604 22.647 -0.236 1.00 49.79 N +ATOM 2112 H ARG A 135 -5.141 23.457 0.222 1.00 0.00 H +ATOM 2113 CA ARG A 135 -6.813 22.081 0.340 1.00 49.79 C +ATOM 2114 HA ARG A 135 -6.591 21.064 0.662 1.00 0.00 H +ATOM 2115 C ARG A 135 -7.925 22.020 -0.698 1.00 49.79 C +ATOM 2116 O ARG A 135 -8.202 23.010 -1.380 1.00 49.79 O +ATOM 2117 CB ARG A 135 -7.257 22.877 1.565 1.00 61.92 C +ATOM 2118 HB1 ARG A 135 -7.036 23.931 1.394 1.00 0.00 H +ATOM 2119 HB2 ARG A 135 -8.332 22.748 1.693 1.00 0.00 H +ATOM 2120 CG ARG A 135 -6.564 22.439 2.837 1.00 61.92 C +ATOM 2121 HG1 ARG A 135 -6.710 21.366 2.965 1.00 0.00 H +ATOM 2122 HG2 ARG A 135 -5.499 22.651 2.747 1.00 0.00 H +ATOM 2123 CD ARG A 135 -7.104 23.157 4.067 1.00 61.92 C +ATOM 2124 HD1 ARG A 135 -8.192 23.184 4.014 1.00 0.00 H +ATOM 2125 HD2 ARG A 135 -6.717 24.176 4.083 1.00 0.00 H +ATOM 2126 NE ARG A 135 -6.701 22.473 5.298 1.00 61.92 N +ATOM 2127 HE ARG A 135 -7.261 21.648 5.595 1.00 0.00 H +ATOM 2128 CZ ARG A 135 -5.673 22.827 6.065 1.00 61.92 C +ATOM 2129 NH1 ARG A 135 -4.916 23.871 5.753 1.00 61.92 N +ATOM 2130 1HH1 ARG A 135 -5.122 24.426 4.898 1.00 0.00 H +ATOM 2131 2HH1 ARG A 135 -4.116 24.134 6.363 1.00 0.00 H +ATOM 2132 NH2 ARG A 135 -5.389 22.114 7.143 1.00 61.92 N +ATOM 2133 1HH2 ARG A 135 -5.967 21.284 7.385 1.00 0.00 H +ATOM 2134 2HH2 ARG A 135 -4.587 22.383 7.748 1.00 0.00 H +ATOM 2135 N GLU A 136 -8.509 20.835 -0.859 1.00 81.57 N +ATOM 2136 H GLU A 136 -8.186 20.032 -0.282 1.00 0.00 H +ATOM 2137 CA GLU A 136 -9.587 20.626 -1.818 1.00 81.57 C +ATOM 2138 HA GLU A 136 -9.251 21.010 -2.781 1.00 0.00 H +ATOM 2139 C GLU A 136 -10.842 21.386 -1.419 1.00 81.57 C +ATOM 2140 O GLU A 136 -11.397 21.091 -0.340 1.00 81.57 O +ATOM 2141 CB GLU A 136 -9.900 19.137 -1.951 1.00 93.38 C +ATOM 2142 HB1 GLU A 136 -8.991 18.623 -2.263 1.00 0.00 H +ATOM 2143 HB2 GLU A 136 -10.210 18.764 -0.975 1.00 0.00 H +ATOM 2144 CG GLU A 136 -10.992 18.817 -2.949 1.00 93.38 C +ATOM 2145 HG1 GLU A 136 -11.904 19.334 -2.650 1.00 0.00 H +ATOM 2146 HG2 GLU A 136 -10.683 19.168 -3.933 1.00 0.00 H +ATOM 2147 CD GLU A 136 -11.275 17.332 -3.027 1.00 93.38 C +ATOM 2148 OE1 GLU A 136 -10.340 16.563 -3.356 1.00 93.38 O +ATOM 2149 OE2 GLU A 136 -12.429 16.933 -2.753 1.00 93.38 O +ATOM 2150 OXT GLU A 136 -11.245 22.280 -2.190 1.00 81.57 O +TER +ATOM 2151 N PRO B 1 -14.783 -20.960 -31.989 1.00159.43 N +ATOM 2152 HN1 PRO B 1 -15.113 -21.709 -32.630 1.00 0.00 H +ATOM 2153 HN2 PRO B 1 -15.092 -20.035 -32.350 1.00 0.00 H +ATOM 2154 CA PRO B 1 -15.343 -21.179 -30.637 1.00159.43 C +ATOM 2155 HA PRO B 1 -16.257 -21.773 -30.654 1.00 0.00 H +ATOM 2156 C PRO B 1 -15.630 -19.801 -30.046 1.00159.43 C +ATOM 2157 O PRO B 1 -15.659 -18.817 -30.785 1.00159.43 O +ATOM 2158 CB PRO B 1 -14.291 -21.905 -29.811 1.00 43.83 C +ATOM 2159 HB1 PRO B 1 -14.023 -21.328 -28.926 1.00 0.00 H +ATOM 2160 HB2 PRO B 1 -14.645 -22.890 -29.507 1.00 0.00 H +ATOM 2161 CG PRO B 1 -13.085 -22.022 -30.786 1.00 43.83 C +ATOM 2162 HG1 PRO B 1 -12.155 -21.806 -30.260 1.00 0.00 H +ATOM 2163 HG2 PRO B 1 -13.039 -23.027 -31.206 1.00 0.00 H +ATOM 2164 CD PRO B 1 -13.310 -20.993 -31.903 1.00 43.83 C +ATOM 2165 HD1 PRO B 1 -12.864 -21.322 -32.842 1.00 0.00 H +ATOM 2166 HD2 PRO B 1 -12.906 -20.018 -31.632 1.00 0.00 H +ATOM 2167 N ASN B 2 -15.812 -19.707 -28.730 1.00 65.35 N +ATOM 2168 H ASN B 2 -15.754 -20.555 -28.131 1.00 0.00 H +ATOM 2169 CA ASN B 2 -16.093 -18.405 -28.135 1.00 65.35 C +ATOM 2170 HA ASN B 2 -15.960 -17.730 -28.980 1.00 0.00 H +ATOM 2171 C ASN B 2 -15.117 -17.874 -27.087 1.00 65.35 C +ATOM 2172 O ASN B 2 -15.337 -18.028 -25.891 1.00 65.35 O +ATOM 2173 CB ASN B 2 -17.514 -18.352 -27.586 1.00 75.30 C +ATOM 2174 HB1 ASN B 2 -18.178 -18.869 -28.279 1.00 0.00 H +ATOM 2175 HB2 ASN B 2 -17.536 -18.855 -26.619 1.00 0.00 H +ATOM 2176 CG ASN B 2 -18.004 -16.933 -27.409 1.00 75.30 C +ATOM 2177 OD1 ASN B 2 -17.757 -16.072 -28.261 1.00 75.30 O +ATOM 2178 ND2 ASN B 2 -18.685 -16.672 -26.297 1.00 75.30 N +ATOM 2179 1HD2 ASN B 2 -19.035 -15.710 -26.115 1.00 0.00 H +ATOM 2180 2HD2 ASN B 2 -18.868 -17.430 -25.609 1.00 0.00 H +ATOM 2181 N PHE B 3 -14.049 -17.236 -27.557 1.00 32.67 N +ATOM 2182 H PHE B 3 -13.929 -17.152 -28.587 1.00 0.00 H +ATOM 2183 CA PHE B 3 -13.046 -16.653 -26.688 1.00 32.67 C +ATOM 2184 HA PHE B 3 -12.882 -17.334 -25.853 1.00 0.00 H +ATOM 2185 C PHE B 3 -13.531 -15.282 -26.240 1.00 32.67 C +ATOM 2186 O PHE B 3 -12.839 -14.592 -25.494 1.00 32.67 O +ATOM 2187 CB PHE B 3 -11.747 -16.414 -27.447 1.00 26.86 C +ATOM 2188 HB1 PHE B 3 -11.975 -15.814 -28.328 1.00 0.00 H +ATOM 2189 HB2 PHE B 3 -11.072 -15.858 -26.796 1.00 0.00 H +ATOM 2190 CG PHE B 3 -11.044 -17.649 -27.897 1.00 26.86 C +ATOM 2191 CD1 PHE B 3 -11.487 -18.358 -29.002 1.00 26.86 C +ATOM 2192 HD1 PHE B 3 -12.419 -18.068 -29.487 1.00 0.00 H +ATOM 2193 CD2 PHE B 3 -9.867 -18.039 -27.290 1.00 26.86 C +ATOM 2194 HD2 PHE B 3 -9.507 -17.498 -26.415 1.00 0.00 H +ATOM 2195 CE1 PHE B 3 -10.760 -19.434 -29.501 1.00 26.86 C +ATOM 2196 HE1 PHE B 3 -11.123 -19.978 -30.373 1.00 0.00 H +ATOM 2197 CE2 PHE B 3 -9.134 -19.115 -27.782 1.00 26.86 C +ATOM 2198 HE2 PHE B 3 -8.206 -19.410 -27.293 1.00 0.00 H +ATOM 2199 CZ PHE B 3 -9.584 -19.813 -28.896 1.00 26.86 C +ATOM 2200 HZ PHE B 3 -9.010 -20.653 -29.287 1.00 0.00 H +ATOM 2201 N ALA B 4 -14.687 -14.857 -26.730 1.00 30.03 N +ATOM 2202 H ALA B 4 -15.236 -15.475 -27.361 1.00 0.00 H +ATOM 2203 CA ALA B 4 -15.196 -13.534 -26.394 1.00 30.03 C +ATOM 2204 HA ALA B 4 -14.337 -12.867 -26.469 1.00 0.00 H +ATOM 2205 C ALA B 4 -15.696 -13.378 -24.967 1.00 30.03 C +ATOM 2206 O ALA B 4 -16.489 -14.195 -24.482 1.00 30.03 O +ATOM 2207 CB ALA B 4 -16.283 -13.127 -27.381 1.00 78.08 C +ATOM 2208 HB1 ALA B 4 -15.868 -13.107 -28.389 1.00 0.00 H +ATOM 2209 HB2 ALA B 4 -17.100 -13.848 -27.338 1.00 0.00 H +ATOM 2210 HB3 ALA B 4 -16.656 -12.137 -27.120 1.00 0.00 H +ATOM 2211 N GLY B 5 -15.240 -12.315 -24.310 1.00 58.55 N +ATOM 2212 H GLY B 5 -14.577 -11.670 -24.785 1.00 0.00 H +ATOM 2213 CA GLY B 5 -15.648 -12.036 -22.945 1.00 58.55 C +ATOM 2214 HA1 GLY B 5 -16.518 -11.379 -22.958 1.00 0.00 H +ATOM 2215 HA2 GLY B 5 -15.908 -12.972 -22.450 1.00 0.00 H +ATOM 2216 C GLY B 5 -14.529 -11.365 -22.184 1.00 58.55 C +ATOM 2217 O GLY B 5 -13.487 -11.068 -22.772 1.00 58.55 O +ATOM 2218 N THR B 6 -14.768 -11.059 -20.906 1.00 69.36 N +ATOM 2219 H THR B 6 -15.707 -11.267 -20.510 1.00 0.00 H +ATOM 2220 CA THR B 6 -13.760 -10.441 -20.038 1.00 69.36 C +ATOM 2221 HA THR B 6 -12.977 -9.998 -20.653 1.00 0.00 H +ATOM 2222 C THR B 6 -13.208 -11.536 -19.136 1.00 69.36 C +ATOM 2223 O THR B 6 -13.961 -12.241 -18.469 1.00 69.36 O +ATOM 2224 CB THR B 6 -14.342 -9.304 -19.191 1.00 58.02 C +ATOM 2225 HB THR B 6 -13.602 -9.009 -18.447 1.00 0.00 H +ATOM 2226 OG1 THR B 6 -15.536 -9.746 -18.532 1.00 58.02 O +ATOM 2227 HG1 THR B 6 -15.323 -10.514 -17.945 1.00 0.00 H +ATOM 2228 CG2 THR B 6 -14.671 -8.125 -20.069 1.00 58.02 C +ATOM 2229 1HG2 THR B 6 -15.412 -8.422 -20.811 1.00 0.00 H +ATOM 2230 2HG2 THR B 6 -15.072 -7.318 -19.456 1.00 0.00 H +ATOM 2231 3HG2 THR B 6 -13.766 -7.785 -20.573 1.00 0.00 H +ATOM 2232 N TRP B 7 -11.890 -11.685 -19.136 1.00 38.89 N +ATOM 2233 H TRP B 7 -11.308 -11.034 -19.701 1.00 0.00 H +ATOM 2234 CA TRP B 7 -11.237 -12.730 -18.371 1.00 38.89 C +ATOM 2235 HA TRP B 7 -12.029 -13.331 -17.924 1.00 0.00 H +ATOM 2236 C TRP B 7 -10.393 -12.217 -17.208 1.00 38.89 C +ATOM 2237 O TRP B 7 -9.944 -11.066 -17.210 1.00 38.89 O +ATOM 2238 CB TRP B 7 -10.360 -13.574 -19.318 1.00 37.95 C +ATOM 2239 HB1 TRP B 7 -9.542 -12.950 -19.678 1.00 0.00 H +ATOM 2240 HB2 TRP B 7 -9.953 -14.413 -18.754 1.00 0.00 H +ATOM 2241 CG TRP B 7 -11.110 -14.120 -20.516 1.00 37.95 C +ATOM 2242 CD1 TRP B 7 -11.485 -13.431 -21.637 1.00 37.95 C +ATOM 2243 HD1 TRP B 7 -11.265 -12.380 -21.825 1.00 0.00 H +ATOM 2244 CD2 TRP B 7 -11.598 -15.455 -20.693 1.00 37.95 C +ATOM 2245 NE1 TRP B 7 -12.176 -14.251 -22.489 1.00 37.95 N +ATOM 2246 HE1 TRP B 7 -12.575 -13.971 -23.408 1.00 0.00 H +ATOM 2247 CE2 TRP B 7 -12.256 -15.499 -21.933 1.00 37.95 C +ATOM 2248 CE3 TRP B 7 -11.539 -16.615 -19.923 1.00 37.95 C +ATOM 2249 HE3 TRP B 7 -11.036 -16.616 -18.956 1.00 0.00 H +ATOM 2250 CZ2 TRP B 7 -12.848 -16.654 -22.416 1.00 37.95 C +ATOM 2251 HZ2 TRP B 7 -13.355 -16.669 -23.381 1.00 0.00 H +ATOM 2252 CZ3 TRP B 7 -12.127 -17.757 -20.408 1.00 37.95 C +ATOM 2253 HZ3 TRP B 7 -12.087 -18.671 -19.816 1.00 0.00 H +ATOM 2254 CH2 TRP B 7 -12.772 -17.770 -21.640 1.00 37.95 C +ATOM 2255 HH2 TRP B 7 -13.227 -18.695 -21.993 1.00 0.00 H +ATOM 2256 N LYS B 8 -10.239 -13.069 -16.193 1.00 25.89 N +ATOM 2257 H LYS B 8 -10.725 -13.987 -16.243 1.00 0.00 H +ATOM 2258 CA LYS B 8 -9.423 -12.781 -15.014 1.00 25.89 C +ATOM 2259 HA LYS B 8 -8.791 -11.908 -15.175 1.00 0.00 H +ATOM 2260 C LYS B 8 -8.586 -14.030 -14.773 1.00 25.89 C +ATOM 2261 O LYS B 8 -9.075 -15.153 -14.912 1.00 25.89 O +ATOM 2262 CB LYS B 8 -10.286 -12.436 -13.801 1.00 46.80 C +ATOM 2263 HB1 LYS B 8 -9.622 -12.276 -12.952 1.00 0.00 H +ATOM 2264 HB2 LYS B 8 -10.820 -11.512 -14.022 1.00 0.00 H +ATOM 2265 CG LYS B 8 -11.297 -13.471 -13.408 1.00 46.80 C +ATOM 2266 HG1 LYS B 8 -11.940 -13.696 -14.259 1.00 0.00 H +ATOM 2267 HG2 LYS B 8 -10.786 -14.380 -13.090 1.00 0.00 H +ATOM 2268 CD LYS B 8 -12.131 -12.936 -12.272 1.00 46.80 C +ATOM 2269 HD1 LYS B 8 -11.506 -12.863 -11.382 1.00 0.00 H +ATOM 2270 HD2 LYS B 8 -12.496 -11.945 -12.541 1.00 0.00 H +ATOM 2271 CE LYS B 8 -13.322 -13.828 -11.962 1.00 46.80 C +ATOM 2272 HE1 LYS B 8 -12.987 -14.672 -11.359 1.00 0.00 H +ATOM 2273 HE2 LYS B 8 -13.744 -14.196 -12.897 1.00 0.00 H +ATOM 2274 NZ LYS B 8 -14.378 -13.079 -11.211 1.00 46.80 N +ATOM 2275 HZ1 LYS B 8 -13.982 -12.729 -10.315 1.00 0.00 H +ATOM 2276 HZ2 LYS B 8 -14.705 -12.275 -11.784 1.00 0.00 H +ATOM 2277 HZ3 LYS B 8 -15.178 -13.714 -11.014 1.00 0.00 H +ATOM 2278 N MET B 9 -7.310 -13.835 -14.466 1.00 33.52 N +ATOM 2279 H MET B 9 -6.951 -12.865 -14.360 1.00 0.00 H +ATOM 2280 CA MET B 9 -6.406 -14.960 -14.275 1.00 33.52 C +ATOM 2281 HA MET B 9 -6.617 -15.633 -15.106 1.00 0.00 H +ATOM 2282 C MET B 9 -6.651 -15.825 -13.041 1.00 33.52 C +ATOM 2283 O MET B 9 -7.062 -15.333 -11.995 1.00 33.52 O +ATOM 2284 CB MET B 9 -4.972 -14.475 -14.315 1.00 20.15 C +ATOM 2285 HB1 MET B 9 -4.868 -13.760 -15.131 1.00 0.00 H +ATOM 2286 HB2 MET B 9 -4.744 -13.981 -13.370 1.00 0.00 H +ATOM 2287 CG MET B 9 -3.998 -15.580 -14.522 1.00 20.15 C +ATOM 2288 HG1 MET B 9 -4.297 -16.177 -15.384 1.00 0.00 H +ATOM 2289 HG2 MET B 9 -3.968 -16.214 -13.636 1.00 0.00 H +ATOM 2290 SD MET B 9 -2.393 -14.874 -14.809 1.00 20.15 S +ATOM 2291 CE MET B 9 -2.190 -13.920 -13.348 1.00 20.15 C +ATOM 2292 HE1 MET B 9 -2.988 -13.181 -13.284 1.00 0.00 H +ATOM 2293 HE2 MET B 9 -2.231 -14.576 -12.479 1.00 0.00 H +ATOM 2294 HE3 MET B 9 -1.225 -13.413 -13.378 1.00 0.00 H +ATOM 2295 N ARG B 10 -6.391 -17.118 -13.170 1.00 47.62 N +ATOM 2296 H ARG B 10 -6.025 -17.467 -14.079 1.00 0.00 H +ATOM 2297 CA ARG B 10 -6.599 -18.066 -12.087 1.00 47.62 C +ATOM 2298 HA ARG B 10 -7.150 -17.556 -11.297 1.00 0.00 H +ATOM 2299 C ARG B 10 -5.282 -18.537 -11.486 1.00 47.62 C +ATOM 2300 O ARG B 10 -5.141 -18.603 -10.269 1.00 47.62 O +ATOM 2301 CB ARG B 10 -7.420 -19.257 -12.586 1.00 56.71 C +ATOM 2302 HB1 ARG B 10 -8.395 -18.890 -12.907 1.00 0.00 H +ATOM 2303 HB2 ARG B 10 -6.901 -19.698 -13.437 1.00 0.00 H +ATOM 2304 CG ARG B 10 -7.638 -20.340 -11.548 1.00 56.71 C +ATOM 2305 HG1 ARG B 10 -6.717 -20.912 -11.441 1.00 0.00 H +ATOM 2306 HG2 ARG B 10 -7.884 -19.868 -10.597 1.00 0.00 H +ATOM 2307 CD ARG B 10 -8.770 -21.298 -11.929 1.00 56.71 C +ATOM 2308 HD1 ARG B 10 -9.647 -20.703 -12.186 1.00 0.00 H +ATOM 2309 HD2 ARG B 10 -8.996 -21.919 -11.062 1.00 0.00 H +ATOM 2310 NE ARG B 10 -8.470 -22.179 -13.056 1.00 56.71 N +ATOM 2311 HE ARG B 10 -9.112 -22.152 -13.873 1.00 0.00 H +ATOM 2312 CZ ARG B 10 -7.434 -23.013 -13.112 1.00 56.71 C +ATOM 2313 NH1 ARG B 10 -6.567 -23.083 -12.108 1.00 56.71 N +ATOM 2314 1HH1 ARG B 10 -6.694 -22.483 -11.268 1.00 0.00 H +ATOM 2315 2HH1 ARG B 10 -5.761 -23.738 -12.162 1.00 0.00 H +ATOM 2316 NH2 ARG B 10 -7.302 -23.832 -14.144 1.00 56.71 N +ATOM 2317 1HH2 ARG B 10 -8.007 -23.823 -14.909 1.00 0.00 H +ATOM 2318 2HH2 ARG B 10 -6.493 -24.484 -14.190 1.00 0.00 H +ATOM 2319 N SER B 11 -4.327 -18.882 -12.339 1.00 19.67 N +ATOM 2320 H SER B 11 -4.515 -18.825 -13.360 1.00 0.00 H +ATOM 2321 CA SER B 11 -3.023 -19.339 -11.882 1.00 19.67 C +ATOM 2322 HA SER B 11 -2.790 -18.888 -10.918 1.00 0.00 H +ATOM 2323 C SER B 11 -2.006 -18.945 -12.933 1.00 19.67 C +ATOM 2324 O SER B 11 -2.378 -18.446 -13.989 1.00 19.67 O +ATOM 2325 CB SER B 11 -3.011 -20.854 -11.712 1.00 50.26 C +ATOM 2326 HB1 SER B 11 -3.924 -21.164 -11.205 1.00 0.00 H +ATOM 2327 HB2 SER B 11 -2.148 -21.140 -11.111 1.00 0.00 H +ATOM 2328 OG SER B 11 -2.936 -21.498 -12.968 1.00 50.26 O +ATOM 2329 HG SER B 11 -2.106 -21.221 -13.430 1.00 0.00 H +ATOM 2330 N SER B 12 -0.731 -19.173 -12.661 1.00 20.67 N +ATOM 2331 H SER B 12 -0.473 -19.604 -11.750 1.00 0.00 H +ATOM 2332 CA SER B 12 0.309 -18.835 -13.604 1.00 20.67 C +ATOM 2333 HA SER B 12 -0.009 -19.127 -14.605 1.00 0.00 H +ATOM 2334 C SER B 12 1.579 -19.559 -13.221 1.00 20.67 C +ATOM 2335 O SER B 12 2.035 -19.424 -12.106 1.00 20.67 O +ATOM 2336 CB SER B 12 0.573 -17.350 -13.569 1.00 17.29 C +ATOM 2337 HB1 SER B 12 0.582 -17.005 -12.535 1.00 0.00 H +ATOM 2338 HB2 SER B 12 -0.210 -16.827 -14.119 1.00 0.00 H +ATOM 2339 OG SER B 12 1.829 -17.087 -14.167 1.00 17.29 O +ATOM 2340 HG SER B 12 2.538 -17.563 -13.666 1.00 0.00 H +ATOM 2341 N GLU B 13 2.166 -20.307 -14.147 1.00 25.82 N +ATOM 2342 H GLU B 13 1.747 -20.365 -15.097 1.00 0.00 H +ATOM 2343 CA GLU B 13 3.380 -21.044 -13.859 1.00 25.82 C +ATOM 2344 HA GLU B 13 3.693 -20.898 -12.825 1.00 0.00 H +ATOM 2345 C GLU B 13 4.437 -20.539 -14.817 1.00 25.82 C +ATOM 2346 O GLU B 13 4.130 -20.315 -15.991 1.00 25.82 O +ATOM 2347 CB GLU B 13 3.145 -22.544 -14.065 1.00173.99 C +ATOM 2348 HB1 GLU B 13 2.284 -22.838 -13.465 1.00 0.00 H +ATOM 2349 HB2 GLU B 13 2.925 -22.712 -15.119 1.00 0.00 H +ATOM 2350 CG GLU B 13 4.323 -23.435 -13.677 1.00173.99 C +ATOM 2351 HG1 GLU B 13 5.217 -23.069 -14.182 1.00 0.00 H +ATOM 2352 HG2 GLU B 13 4.465 -23.374 -12.598 1.00 0.00 H +ATOM 2353 CD GLU B 13 4.113 -24.893 -14.057 1.00173.99 C +ATOM 2354 OE1 GLU B 13 4.003 -25.186 -15.269 1.00173.99 O +ATOM 2355 OE2 GLU B 13 4.066 -25.748 -13.147 1.00173.99 O +ATOM 2356 N ASN B 14 5.628 -20.246 -14.283 1.00 45.79 N +ATOM 2357 H ASN B 14 5.732 -20.354 -13.254 1.00 0.00 H +ATOM 2358 CA ASN B 14 6.803 -19.782 -15.039 1.00 45.79 C +ATOM 2359 HA ASN B 14 7.457 -19.570 -14.193 1.00 0.00 H +ATOM 2360 C ASN B 14 6.875 -18.424 -15.764 1.00 45.79 C +ATOM 2361 O ASN B 14 7.513 -18.327 -16.823 1.00 45.79 O +ATOM 2362 CB ASN B 14 7.250 -20.871 -16.008 1.00 60.32 C +ATOM 2363 HB1 ASN B 14 6.370 -21.408 -16.361 1.00 0.00 H +ATOM 2364 HB2 ASN B 14 7.752 -20.402 -16.854 1.00 0.00 H +ATOM 2365 CG ASN B 14 8.186 -21.847 -15.376 1.00 60.32 C +ATOM 2366 OD1 ASN B 14 8.228 -21.977 -14.156 1.00 60.32 O +ATOM 2367 ND2 ASN B 14 8.964 -22.540 -16.201 1.00 60.32 N +ATOM 2368 1HD2 ASN B 14 9.645 -23.227 -15.819 1.00 0.00 H +ATOM 2369 2HD2 ASN B 14 8.892 -22.395 -17.228 1.00 0.00 H +ATOM 2370 N PHE B 15 6.315 -17.358 -15.191 1.00 41.15 N +ATOM 2371 H PHE B 15 5.829 -17.445 -14.276 1.00 0.00 H +ATOM 2372 CA PHE B 15 6.395 -16.065 -15.868 1.00 41.15 C +ATOM 2373 HA PHE B 15 6.258 -16.249 -16.934 1.00 0.00 H +ATOM 2374 C PHE B 15 7.756 -15.426 -15.642 1.00 41.15 C +ATOM 2375 O PHE B 15 8.348 -14.869 -16.566 1.00 41.15 O +ATOM 2376 CB PHE B 15 5.293 -15.118 -15.410 1.00 27.14 C +ATOM 2377 HB1 PHE B 15 4.344 -15.654 -15.440 1.00 0.00 H +ATOM 2378 HB2 PHE B 15 5.505 -14.814 -14.385 1.00 0.00 H +ATOM 2379 CG PHE B 15 5.167 -13.875 -16.261 1.00 27.14 C +ATOM 2380 CD1 PHE B 15 4.861 -13.965 -17.610 1.00 27.14 C +ATOM 2381 HD1 PHE B 15 4.717 -14.945 -18.065 1.00 0.00 H +ATOM 2382 CD2 PHE B 15 5.344 -12.619 -15.717 1.00 27.14 C +ATOM 2383 HD2 PHE B 15 5.586 -12.519 -14.659 1.00 0.00 H +ATOM 2384 CE1 PHE B 15 4.736 -12.829 -18.385 1.00 27.14 C +ATOM 2385 HE1 PHE B 15 4.494 -12.916 -19.444 1.00 0.00 H +ATOM 2386 CE2 PHE B 15 5.218 -11.490 -16.496 1.00 27.14 C +ATOM 2387 HE2 PHE B 15 5.360 -10.505 -16.051 1.00 0.00 H +ATOM 2388 CZ PHE B 15 4.915 -11.599 -17.827 1.00 27.14 C +ATOM 2389 HZ PHE B 15 4.817 -10.703 -18.439 1.00 0.00 H +ATOM 2390 N ASP B 16 8.258 -15.535 -14.414 1.00 24.53 N +ATOM 2391 H ASP B 16 7.712 -16.039 -13.686 1.00 0.00 H +ATOM 2392 CA ASP B 16 9.555 -14.966 -14.063 1.00 24.53 C +ATOM 2393 HA ASP B 16 9.583 -13.911 -14.334 1.00 0.00 H +ATOM 2394 C ASP B 16 10.632 -15.720 -14.818 1.00 24.53 C +ATOM 2395 O ASP B 16 11.574 -15.131 -15.326 1.00 24.53 O +ATOM 2396 CB ASP B 16 9.789 -15.079 -12.555 1.00 63.07 C +ATOM 2397 HB1 ASP B 16 8.925 -14.662 -12.037 1.00 0.00 H +ATOM 2398 HB2 ASP B 16 9.892 -16.133 -12.297 1.00 0.00 H +ATOM 2399 CG ASP B 16 11.039 -14.340 -12.090 1.00 63.07 C +ATOM 2400 OD1 ASP B 16 10.946 -13.131 -11.790 1.00 63.07 O +ATOM 2401 OD2 ASP B 16 12.113 -14.973 -12.000 1.00 63.07 O +ATOM 2402 N GLU B 17 10.485 -17.034 -14.893 1.00 22.95 N +ATOM 2403 H GLU B 17 9.663 -17.486 -14.443 1.00 0.00 H +ATOM 2404 CA GLU B 17 11.460 -17.853 -15.598 1.00 22.95 C +ATOM 2405 HA GLU B 17 12.454 -17.647 -15.201 1.00 0.00 H +ATOM 2406 C GLU B 17 11.453 -17.504 -17.079 1.00 22.95 C +ATOM 2407 O GLU B 17 12.491 -17.574 -17.736 1.00 22.95 O +ATOM 2408 CB GLU B 17 11.169 -19.333 -15.380 1.00 57.04 C +ATOM 2409 HB1 GLU B 17 10.710 -19.456 -14.399 1.00 0.00 H +ATOM 2410 HB2 GLU B 17 10.474 -19.668 -16.150 1.00 0.00 H +ATOM 2411 CG GLU B 17 12.411 -20.196 -15.443 1.00 57.04 C +ATOM 2412 HG1 GLU B 17 12.135 -21.223 -15.205 1.00 0.00 H +ATOM 2413 HG2 GLU B 17 12.814 -20.155 -16.455 1.00 0.00 H +ATOM 2414 CD GLU B 17 13.490 -19.744 -14.471 1.00 57.04 C +ATOM 2415 OE1 GLU B 17 13.147 -19.164 -13.413 1.00 57.04 O +ATOM 2416 OE2 GLU B 17 14.683 -19.971 -14.769 1.00 57.04 O +ATOM 2417 N LEU B 18 10.276 -17.108 -17.579 1.00 26.04 N +ATOM 2418 H LEU B 18 9.451 -17.089 -16.946 1.00 0.00 H +ATOM 2419 CA LEU B 18 10.093 -16.700 -18.974 1.00 26.04 C +ATOM 2420 HA LEU B 18 10.480 -17.476 -19.634 1.00 0.00 H +ATOM 2421 C LEU B 18 10.836 -15.388 -19.192 1.00 26.04 C +ATOM 2422 O LEU B 18 11.724 -15.303 -20.035 1.00 26.04 O +ATOM 2423 CB LEU B 18 8.609 -16.493 -19.277 1.00 31.75 C +ATOM 2424 HB1 LEU B 18 8.111 -17.459 -19.190 1.00 0.00 H +ATOM 2425 HB2 LEU B 18 8.206 -15.809 -18.530 1.00 0.00 H +ATOM 2426 CG LEU B 18 8.289 -15.920 -20.663 1.00 31.75 C +ATOM 2427 HG LEU B 18 8.915 -15.043 -20.827 1.00 0.00 H +ATOM 2428 CD1 LEU B 18 8.579 -16.964 -21.713 1.00 31.75 C +ATOM 2429 1HD1 LEU B 18 9.632 -17.242 -21.666 1.00 0.00 H +ATOM 2430 2HD1 LEU B 18 7.962 -17.843 -21.529 1.00 0.00 H +ATOM 2431 3HD1 LEU B 18 8.352 -16.559 -22.699 1.00 0.00 H +ATOM 2432 CD2 LEU B 18 6.838 -15.483 -20.758 1.00 31.75 C +ATOM 2433 1HD2 LEU B 18 6.189 -16.340 -20.578 1.00 0.00 H +ATOM 2434 2HD2 LEU B 18 6.642 -14.714 -20.011 1.00 0.00 H +ATOM 2435 3HD2 LEU B 18 6.645 -15.082 -21.753 1.00 0.00 H +ATOM 2436 N LEU B 19 10.463 -14.364 -18.423 1.00 48.18 N +ATOM 2437 H LEU B 19 9.691 -14.506 -17.741 1.00 0.00 H +ATOM 2438 CA LEU B 19 11.099 -13.046 -18.502 1.00 48.18 C +ATOM 2439 HA LEU B 19 10.906 -12.650 -19.499 1.00 0.00 H +ATOM 2440 C LEU B 19 12.612 -13.145 -18.302 1.00 48.18 C +ATOM 2441 O LEU B 19 13.381 -12.465 -18.977 1.00 48.18 O +ATOM 2442 CB LEU B 19 10.506 -12.098 -17.456 1.00 15.63 C +ATOM 2443 HB1 LEU B 19 10.693 -12.531 -16.473 1.00 0.00 H +ATOM 2444 HB2 LEU B 19 11.030 -11.146 -17.538 1.00 0.00 H +ATOM 2445 CG LEU B 19 9.008 -11.814 -17.560 1.00 15.63 C +ATOM 2446 HG LEU B 19 8.459 -12.743 -17.406 1.00 0.00 H +ATOM 2447 CD1 LEU B 19 8.599 -10.814 -16.488 1.00 15.63 C +ATOM 2448 1HD1 LEU B 19 8.821 -11.227 -15.504 1.00 0.00 H +ATOM 2449 2HD1 LEU B 19 9.154 -9.886 -16.628 1.00 0.00 H +ATOM 2450 3HD1 LEU B 19 7.530 -10.615 -16.567 1.00 0.00 H +ATOM 2451 CD2 LEU B 19 8.664 -11.278 -18.946 1.00 15.63 C +ATOM 2452 1HD2 LEU B 19 9.214 -10.354 -19.124 1.00 0.00 H +ATOM 2453 2HD2 LEU B 19 8.939 -12.017 -19.699 1.00 0.00 H +ATOM 2454 3HD2 LEU B 19 7.593 -11.081 -19.003 1.00 0.00 H +ATOM 2455 N LYS B 20 13.026 -14.001 -17.373 1.00 49.46 N +ATOM 2456 H LYS B 20 12.318 -14.535 -16.830 1.00 0.00 H +ATOM 2457 CA LYS B 20 14.435 -14.214 -17.092 1.00 49.46 C +ATOM 2458 HA LYS B 20 14.906 -13.284 -16.773 1.00 0.00 H +ATOM 2459 C LYS B 20 15.090 -14.736 -18.371 1.00 49.46 C +ATOM 2460 O LYS B 20 16.175 -14.297 -18.743 1.00 49.46 O +ATOM 2461 CB LYS B 20 14.590 -15.240 -15.975 1.00 70.31 C +ATOM 2462 HB1 LYS B 20 14.038 -14.887 -15.104 1.00 0.00 H +ATOM 2463 HB2 LYS B 20 14.166 -16.185 -16.314 1.00 0.00 H +ATOM 2464 CG LYS B 20 16.016 -15.479 -15.568 1.00 70.31 C +ATOM 2465 HG1 LYS B 20 16.676 -15.066 -16.331 1.00 0.00 H +ATOM 2466 HG2 LYS B 20 16.202 -14.977 -14.618 1.00 0.00 H +ATOM 2467 CD LYS B 20 16.314 -16.967 -15.409 1.00 70.31 C +ATOM 2468 HD1 LYS B 20 17.340 -17.085 -15.060 1.00 0.00 H +ATOM 2469 HD2 LYS B 20 15.630 -17.386 -14.671 1.00 0.00 H +ATOM 2470 CE LYS B 20 16.149 -17.731 -16.728 1.00 70.31 C +ATOM 2471 HE1 LYS B 20 16.663 -17.179 -17.514 1.00 0.00 H +ATOM 2472 HE2 LYS B 20 15.086 -17.790 -16.963 1.00 0.00 H +ATOM 2473 NZ LYS B 20 16.705 -19.123 -16.682 1.00 70.31 N +ATOM 2474 HZ1 LYS B 20 17.722 -19.082 -16.469 1.00 0.00 H +ATOM 2475 HZ2 LYS B 20 16.216 -19.666 -15.942 1.00 0.00 H +ATOM 2476 HZ3 LYS B 20 16.561 -19.583 -17.604 1.00 0.00 H +ATOM 2477 N ALA B 21 14.403 -15.647 -19.059 1.00 69.54 N +ATOM 2478 H ALA B 21 13.476 -15.953 -18.700 1.00 0.00 H +ATOM 2479 CA ALA B 21 14.907 -16.231 -20.300 1.00 69.54 C +ATOM 2480 HA ALA B 21 15.937 -16.531 -20.108 1.00 0.00 H +ATOM 2481 C ALA B 21 14.938 -15.234 -21.453 1.00 69.54 C +ATOM 2482 O ALA B 21 15.700 -15.417 -22.405 1.00 69.54 O +ATOM 2483 CB ALA B 21 14.085 -17.448 -20.686 1.00 33.62 C +ATOM 2484 HB1 ALA B 21 14.146 -18.193 -19.893 1.00 0.00 H +ATOM 2485 HB2 ALA B 21 13.046 -17.152 -20.829 1.00 0.00 H +ATOM 2486 HB3 ALA B 21 14.475 -17.869 -21.612 1.00 0.00 H +ATOM 2487 N LEU B 22 14.094 -14.202 -21.382 1.00 68.65 N +ATOM 2488 H LEU B 22 13.453 -14.126 -20.567 1.00 0.00 H +ATOM 2489 CA LEU B 22 14.049 -13.177 -22.422 1.00 68.65 C +ATOM 2490 HA LEU B 22 14.285 -13.692 -23.353 1.00 0.00 H +ATOM 2491 C LEU B 22 15.082 -12.081 -22.215 1.00 68.65 C +ATOM 2492 O LEU B 22 15.175 -11.156 -23.024 1.00 68.65 O +ATOM 2493 CB LEU B 22 12.667 -12.548 -22.522 1.00 26.12 C +ATOM 2494 HB1 LEU B 22 12.368 -12.234 -21.522 1.00 0.00 H +ATOM 2495 HB2 LEU B 22 12.742 -11.674 -23.169 1.00 0.00 H +ATOM 2496 CG LEU B 22 11.571 -13.452 -23.078 1.00 26.12 C +ATOM 2497 HG LEU B 22 11.360 -14.253 -22.369 1.00 0.00 H +ATOM 2498 CD1 LEU B 22 10.312 -12.642 -23.290 1.00 26.12 C +ATOM 2499 1HD1 LEU B 22 9.989 -12.220 -22.339 1.00 0.00 H +ATOM 2500 2HD1 LEU B 22 10.514 -11.837 -23.996 1.00 0.00 H +ATOM 2501 3HD1 LEU B 22 9.529 -13.288 -23.687 1.00 0.00 H +ATOM 2502 CD2 LEU B 22 12.028 -14.067 -24.374 1.00 26.12 C +ATOM 2503 1HD2 LEU B 22 12.245 -13.277 -25.093 1.00 0.00 H +ATOM 2504 2HD2 LEU B 22 12.928 -14.656 -24.198 1.00 0.00 H +ATOM 2505 3HD2 LEU B 22 11.241 -14.711 -24.766 1.00 0.00 H +ATOM 2506 N GLY B 23 15.807 -12.154 -21.100 1.00 46.23 N +ATOM 2507 H GLY B 23 15.625 -12.920 -20.420 1.00 0.00 H +ATOM 2508 CA GLY B 23 16.848 -11.181 -20.819 1.00 46.23 C +ATOM 2509 HA1 GLY B 23 17.689 -11.730 -20.396 1.00 0.00 H +ATOM 2510 HA2 GLY B 23 17.143 -10.747 -21.774 1.00 0.00 H +ATOM 2511 C GLY B 23 16.557 -10.025 -19.879 1.00 46.23 C +ATOM 2512 O GLY B 23 17.464 -9.252 -19.580 1.00 46.23 O +ATOM 2513 N VAL B 24 15.319 -9.879 -19.420 1.00 36.70 N +ATOM 2514 H VAL B 24 14.579 -10.547 -19.716 1.00 0.00 H +ATOM 2515 CA VAL B 24 14.983 -8.787 -18.500 1.00 36.70 C +ATOM 2516 HA VAL B 24 15.210 -7.846 -19.000 1.00 0.00 H +ATOM 2517 C VAL B 24 15.806 -8.917 -17.208 1.00 36.70 C +ATOM 2518 O VAL B 24 16.099 -10.032 -16.762 1.00 36.70 O +ATOM 2519 CB VAL B 24 13.488 -8.824 -18.130 1.00 15.04 C +ATOM 2520 HB VAL B 24 13.313 -9.700 -17.506 1.00 0.00 H +ATOM 2521 CG1 VAL B 24 13.109 -7.590 -17.351 1.00 15.04 C +ATOM 2522 1HG1 VAL B 24 13.701 -7.543 -16.437 1.00 0.00 H +ATOM 2523 2HG1 VAL B 24 13.304 -6.705 -17.957 1.00 0.00 H +ATOM 2524 3HG1 VAL B 24 12.050 -7.633 -17.098 1.00 0.00 H +ATOM 2525 CG2 VAL B 24 12.631 -8.943 -19.371 1.00 15.04 C +ATOM 2526 1HG2 VAL B 24 12.812 -8.086 -20.020 1.00 0.00 H +ATOM 2527 2HG2 VAL B 24 12.886 -9.861 -19.900 1.00 0.00 H +ATOM 2528 3HG2 VAL B 24 11.580 -8.967 -19.084 1.00 0.00 H +ATOM 2529 N ASN B 25 16.217 -7.801 -16.617 1.00 52.75 N +ATOM 2530 H ASN B 25 15.993 -6.872 -17.028 1.00 0.00 H +ATOM 2531 CA ASN B 25 16.988 -7.899 -15.383 1.00 52.75 C +ATOM 2532 HA ASN B 25 17.525 -8.847 -15.418 1.00 0.00 H +ATOM 2533 C ASN B 25 16.086 -7.953 -14.142 1.00 52.75 C +ATOM 2534 O ASN B 25 14.926 -7.543 -14.198 1.00 52.75 O +ATOM 2535 CB ASN B 25 18.046 -6.795 -15.283 1.00 50.93 C +ATOM 2536 HB1 ASN B 25 18.666 -6.988 -14.408 1.00 0.00 H +ATOM 2537 HB2 ASN B 25 18.665 -6.826 -16.180 1.00 0.00 H +ATOM 2538 CG ASN B 25 17.456 -5.411 -15.156 1.00 50.93 C +ATOM 2539 OD1 ASN B 25 16.359 -5.219 -14.628 1.00 50.93 O +ATOM 2540 ND2 ASN B 25 18.209 -4.424 -15.613 1.00 50.93 N +ATOM 2541 1HD2 ASN B 25 17.881 -3.440 -15.534 1.00 0.00 H +ATOM 2542 2HD2 ASN B 25 19.129 -4.632 -16.052 1.00 0.00 H +ATOM 2543 N ALA B 26 16.629 -8.463 -13.035 1.00 31.39 N +ATOM 2544 H ALA B 26 17.624 -8.764 -13.067 1.00 0.00 H +ATOM 2545 CA ALA B 26 15.894 -8.621 -11.775 1.00 31.39 C +ATOM 2546 HA ALA B 26 15.107 -9.342 -11.998 1.00 0.00 H +ATOM 2547 C ALA B 26 15.161 -7.384 -11.280 1.00 31.39 C +ATOM 2548 O ALA B 26 14.121 -7.490 -10.631 1.00 31.39 O +ATOM 2549 CB ALA B 26 16.825 -9.142 -10.692 1.00112.76 C +ATOM 2550 HB1 ALA B 26 17.229 -10.108 -10.996 1.00 0.00 H +ATOM 2551 HB2 ALA B 26 17.641 -8.435 -10.545 1.00 0.00 H +ATOM 2552 HB3 ALA B 26 16.270 -9.256 -9.761 1.00 0.00 H +ATOM 2553 N MET B 27 15.714 -6.213 -11.571 1.00 50.64 N +ATOM 2554 H MET B 27 16.602 -6.186 -12.111 1.00 0.00 H +ATOM 2555 CA MET B 27 15.097 -4.970 -11.146 1.00 50.64 C +ATOM 2556 HA MET B 27 14.966 -4.972 -10.064 1.00 0.00 H +ATOM 2557 C MET B 27 13.726 -4.836 -11.814 1.00 50.64 C +ATOM 2558 O MET B 27 12.732 -4.541 -11.147 1.00 50.64 O +ATOM 2559 CB MET B 27 15.998 -3.790 -11.521 1.00183.79 C +ATOM 2560 HB1 MET B 27 16.929 -4.187 -11.925 1.00 0.00 H +ATOM 2561 HB2 MET B 27 15.491 -3.204 -12.288 1.00 0.00 H +ATOM 2562 CG MET B 27 16.338 -2.865 -10.362 1.00183.79 C +ATOM 2563 HG1 MET B 27 17.095 -2.155 -10.695 1.00 0.00 H +ATOM 2564 HG2 MET B 27 16.739 -3.465 -9.545 1.00 0.00 H +ATOM 2565 SD MET B 27 14.915 -1.941 -9.751 1.00183.79 S +ATOM 2566 CE MET B 27 15.073 -0.418 -10.684 1.00183.79 C +ATOM 2567 HE1 MET B 27 16.029 0.051 -10.453 1.00 0.00 H +ATOM 2568 HE2 MET B 27 15.024 -0.640 -11.750 1.00 0.00 H +ATOM 2569 HE3 MET B 27 14.261 0.258 -10.414 1.00 0.00 H +ATOM 2570 N LEU B 28 13.687 -5.116 -13.119 1.00 59.78 N +ATOM 2571 H LEU B 28 14.571 -5.410 -13.581 1.00 0.00 H +ATOM 2572 CA LEU B 28 12.473 -5.035 -13.944 1.00 59.78 C +ATOM 2573 HA LEU B 28 11.943 -4.154 -13.582 1.00 0.00 H +ATOM 2574 C LEU B 28 11.497 -6.197 -13.791 1.00 59.78 C +ATOM 2575 O LEU B 28 10.284 -5.992 -13.803 1.00 59.78 O +ATOM 2576 CB LEU B 28 12.861 -4.907 -15.407 1.00 26.46 C +ATOM 2577 HB1 LEU B 28 13.504 -5.749 -15.663 1.00 0.00 H +ATOM 2578 HB2 LEU B 28 11.951 -4.952 -16.005 1.00 0.00 H +ATOM 2579 CG LEU B 28 13.597 -3.623 -15.757 1.00 26.46 C +ATOM 2580 HG LEU B 28 14.262 -3.337 -14.942 1.00 0.00 H +ATOM 2581 CD1 LEU B 28 14.441 -3.844 -16.988 1.00 26.46 C +ATOM 2582 1HD1 LEU B 28 15.164 -4.636 -16.794 1.00 0.00 H +ATOM 2583 2HD1 LEU B 28 13.799 -4.133 -17.820 1.00 0.00 H +ATOM 2584 3HD1 LEU B 28 14.967 -2.922 -17.236 1.00 0.00 H +ATOM 2585 CD2 LEU B 28 12.590 -2.498 -15.959 1.00 26.46 C +ATOM 2586 1HD2 LEU B 28 11.911 -2.761 -16.771 1.00 0.00 H +ATOM 2587 2HD2 LEU B 28 12.021 -2.352 -15.041 1.00 0.00 H +ATOM 2588 3HD2 LEU B 28 13.119 -1.579 -16.210 1.00 0.00 H +ATOM 2589 N ARG B 29 12.025 -7.415 -13.703 1.00 29.70 N +ATOM 2590 H ARG B 29 13.058 -7.524 -13.756 1.00 0.00 H +ATOM 2591 CA ARG B 29 11.192 -8.602 -13.534 1.00 29.70 C +ATOM 2592 HA ARG B 29 10.546 -8.655 -14.410 1.00 0.00 H +ATOM 2593 C ARG B 29 10.328 -8.509 -12.288 1.00 29.70 C +ATOM 2594 O ARG B 29 9.213 -9.016 -12.276 1.00 29.70 O +ATOM 2595 CB ARG B 29 12.044 -9.867 -13.450 1.00 57.54 C +ATOM 2596 HB1 ARG B 29 12.772 -9.741 -12.648 1.00 0.00 H +ATOM 2597 HB2 ARG B 29 11.391 -10.709 -13.218 1.00 0.00 H +ATOM 2598 CG ARG B 29 12.780 -10.172 -14.715 1.00 57.54 C +ATOM 2599 HG1 ARG B 29 12.137 -9.941 -15.564 1.00 0.00 H +ATOM 2600 HG2 ARG B 29 13.677 -9.554 -14.762 1.00 0.00 H +ATOM 2601 CD ARG B 29 13.178 -11.618 -14.782 1.00 57.54 C +ATOM 2602 HD1 ARG B 29 13.235 -11.913 -15.830 1.00 0.00 H +ATOM 2603 HD2 ARG B 29 12.413 -12.211 -14.280 1.00 0.00 H +ATOM 2604 NE ARG B 29 14.465 -11.894 -14.152 1.00 57.54 N +ATOM 2605 HE ARG B 29 15.325 -11.729 -14.713 1.00 0.00 H +ATOM 2606 CZ ARG B 29 14.613 -12.342 -12.908 1.00 57.54 C +ATOM 2607 NH1 ARG B 29 13.553 -12.558 -12.137 1.00 57.54 N +ATOM 2608 1HH1 ARG B 29 12.597 -12.377 -12.504 1.00 0.00 H +ATOM 2609 2HH1 ARG B 29 13.679 -12.908 -11.166 1.00 0.00 H +ATOM 2610 NH2 ARG B 29 15.828 -12.625 -12.446 1.00 57.54 N +ATOM 2611 1HH2 ARG B 29 16.660 -12.496 -13.057 1.00 0.00 H +ATOM 2612 2HH2 ARG B 29 15.946 -12.975 -11.474 1.00 0.00 H +ATOM 2613 N LYS B 30 10.847 -7.867 -11.239 1.00 28.65 N +ATOM 2614 H LYS B 30 11.802 -7.462 -11.314 1.00 0.00 H +ATOM 2615 CA LYS B 30 10.108 -7.720 -9.991 1.00 28.65 C +ATOM 2616 HA LYS B 30 9.775 -8.706 -9.668 1.00 0.00 H +ATOM 2617 C LYS B 30 8.908 -6.819 -10.223 1.00 28.65 C +ATOM 2618 O LYS B 30 7.870 -6.992 -9.585 1.00 28.65 O +ATOM 2619 CB LYS B 30 10.994 -7.139 -8.882 1.00111.84 C +ATOM 2620 HB1 LYS B 30 10.598 -7.466 -7.921 1.00 0.00 H +ATOM 2621 HB2 LYS B 30 12.003 -7.530 -9.010 1.00 0.00 H +ATOM 2622 CG LYS B 30 11.067 -5.625 -8.877 1.00111.84 C +ATOM 2623 HG1 LYS B 30 11.800 -5.304 -9.617 1.00 0.00 H +ATOM 2624 HG2 LYS B 30 10.088 -5.223 -9.139 1.00 0.00 H +ATOM 2625 CD LYS B 30 11.472 -5.089 -7.517 1.00111.84 C +ATOM 2626 HD1 LYS B 30 11.052 -5.731 -6.743 1.00 0.00 H +ATOM 2627 HD2 LYS B 30 12.559 -5.095 -7.442 1.00 0.00 H +ATOM 2628 CE LYS B 30 10.966 -3.661 -7.310 1.00111.84 C +ATOM 2629 HE1 LYS B 30 11.349 -3.035 -8.116 1.00 0.00 H +ATOM 2630 HE2 LYS B 30 11.341 -3.293 -6.355 1.00 0.00 H +ATOM 2631 NZ LYS B 30 9.467 -3.574 -7.304 1.00111.84 N +ATOM 2632 HZ1 LYS B 30 9.098 -3.915 -8.214 1.00 0.00 H +ATOM 2633 HZ2 LYS B 30 9.090 -4.162 -6.533 1.00 0.00 H +ATOM 2634 HZ3 LYS B 30 9.179 -2.585 -7.160 1.00 0.00 H +ATOM 2635 N VAL B 31 9.049 -5.880 -11.160 1.00 29.20 N +ATOM 2636 H VAL B 31 9.949 -5.818 -11.678 1.00 0.00 H +ATOM 2637 CA VAL B 31 7.979 -4.934 -11.484 1.00 29.20 C +ATOM 2638 HA VAL B 31 7.582 -4.575 -10.535 1.00 0.00 H +ATOM 2639 C VAL B 31 6.967 -5.640 -12.346 1.00 29.20 C +ATOM 2640 O VAL B 31 5.763 -5.610 -12.072 1.00 29.20 O +ATOM 2641 CB VAL B 31 8.471 -3.732 -12.331 1.00 22.90 C +ATOM 2642 HB VAL B 31 8.466 -4.027 -13.380 1.00 0.00 H +ATOM 2643 CG1 VAL B 31 7.530 -2.553 -12.158 1.00 22.90 C +ATOM 2644 1HG1 VAL B 31 6.530 -2.837 -12.485 1.00 0.00 H +ATOM 2645 2HG1 VAL B 31 7.501 -2.264 -11.107 1.00 0.00 H +ATOM 2646 3HG1 VAL B 31 7.886 -1.715 -12.757 1.00 0.00 H +ATOM 2647 CG2 VAL B 31 9.888 -3.357 -11.985 1.00 22.90 C +ATOM 2648 1HG2 VAL B 31 9.943 -3.083 -10.931 1.00 0.00 H +ATOM 2649 2HG2 VAL B 31 10.544 -4.206 -12.176 1.00 0.00 H +ATOM 2650 3HG2 VAL B 31 10.199 -2.511 -12.598 1.00 0.00 H +ATOM 2651 N ALA B 32 7.491 -6.253 -13.409 1.00 28.24 N +ATOM 2652 H ALA B 32 8.521 -6.211 -13.543 1.00 0.00 H +ATOM 2653 CA ALA B 32 6.697 -6.978 -14.392 1.00 28.24 C +ATOM 2654 HA ALA B 32 6.067 -6.265 -14.924 1.00 0.00 H +ATOM 2655 C ALA B 32 5.784 -7.991 -13.715 1.00 28.24 C +ATOM 2656 O ALA B 32 4.570 -7.828 -13.696 1.00 28.24 O +ATOM 2657 CB ALA B 32 7.619 -7.671 -15.394 1.00 19.77 C +ATOM 2658 HB1 ALA B 32 8.228 -6.924 -15.903 1.00 0.00 H +ATOM 2659 HB2 ALA B 32 8.266 -8.371 -14.866 1.00 0.00 H +ATOM 2660 HB3 ALA B 32 7.018 -8.211 -16.126 1.00 0.00 H +ATOM 2661 N VAL B 33 6.390 -9.015 -13.132 1.00 19.04 N +ATOM 2662 H VAL B 33 7.428 -9.071 -13.173 1.00 0.00 H +ATOM 2663 CA VAL B 33 5.665 -10.058 -12.441 1.00 19.04 C +ATOM 2664 HA VAL B 33 5.149 -10.650 -13.197 1.00 0.00 H +ATOM 2665 C VAL B 33 4.610 -9.500 -11.490 1.00 19.04 C +ATOM 2666 O VAL B 33 3.452 -9.875 -11.569 1.00 19.04 O +ATOM 2667 CB VAL B 33 6.642 -10.930 -11.657 1.00 19.29 C +ATOM 2668 HB VAL B 33 7.246 -10.296 -11.008 1.00 0.00 H +ATOM 2669 CG1 VAL B 33 5.887 -11.904 -10.792 1.00 19.29 C +ATOM 2670 1HG1 VAL B 33 5.257 -11.354 -10.093 1.00 0.00 H +ATOM 2671 2HG1 VAL B 33 5.265 -12.540 -11.421 1.00 0.00 H +ATOM 2672 3HG1 VAL B 33 6.595 -12.520 -10.238 1.00 0.00 H +ATOM 2673 CG2 VAL B 33 7.581 -11.661 -12.617 1.00 19.29 C +ATOM 2674 1HG2 VAL B 33 6.996 -12.292 -13.286 1.00 0.00 H +ATOM 2675 2HG2 VAL B 33 8.141 -10.931 -13.201 1.00 0.00 H +ATOM 2676 3HG2 VAL B 33 8.273 -12.280 -12.046 1.00 0.00 H +ATOM 2677 N ALA B 34 4.997 -8.581 -10.620 1.00 30.37 N +ATOM 2678 H ALA B 34 5.987 -8.264 -10.614 1.00 0.00 H +ATOM 2679 CA ALA B 34 4.052 -8.008 -9.670 1.00 30.37 C +ATOM 2680 HA ALA B 34 3.721 -8.818 -9.020 1.00 0.00 H +ATOM 2681 C ALA B 34 2.802 -7.438 -10.347 1.00 30.37 C +ATOM 2682 O ALA B 34 1.673 -7.721 -9.935 1.00 30.37 O +ATOM 2683 CB ALA B 34 4.730 -6.936 -8.854 1.00 20.54 C +ATOM 2684 HB1 ALA B 34 5.568 -7.371 -8.310 1.00 0.00 H +ATOM 2685 HB2 ALA B 34 5.094 -6.152 -9.518 1.00 0.00 H +ATOM 2686 HB3 ALA B 34 4.016 -6.513 -8.147 1.00 0.00 H +ATOM 2687 N ALA B 35 3.017 -6.640 -11.392 1.00 44.01 N +ATOM 2688 H ALA B 35 3.997 -6.458 -11.688 1.00 0.00 H +ATOM 2689 CA ALA B 35 1.927 -6.008 -12.142 1.00 44.01 C +ATOM 2690 HA ALA B 35 1.213 -5.593 -11.431 1.00 0.00 H +ATOM 2691 C ALA B 35 1.197 -7.023 -13.009 1.00 44.01 C +ATOM 2692 O ALA B 35 -0.017 -6.954 -13.204 1.00 44.01 O +ATOM 2693 CB ALA B 35 2.493 -4.903 -13.015 1.00 45.58 C +ATOM 2694 HB1 ALA B 35 2.983 -4.160 -12.386 1.00 0.00 H +ATOM 2695 HB2 ALA B 35 3.218 -5.326 -13.711 1.00 0.00 H +ATOM 2696 HB3 ALA B 35 1.684 -4.432 -13.573 1.00 0.00 H +ATOM 2697 N ALA B 36 1.975 -7.986 -13.484 1.00 25.68 N +ATOM 2698 H ALA B 36 2.980 -7.976 -13.215 1.00 0.00 H +ATOM 2699 CA ALA B 36 1.518 -9.049 -14.352 1.00 25.68 C +ATOM 2700 HA ALA B 36 0.808 -8.639 -15.070 1.00 0.00 H +ATOM 2701 C ALA B 36 0.809 -10.131 -13.561 1.00 25.68 C +ATOM 2702 O ALA B 36 0.618 -11.239 -14.065 1.00 25.68 O +ATOM 2703 CB ALA B 36 2.707 -9.636 -15.074 1.00 4.53 C +ATOM 2704 HB1 ALA B 36 3.191 -8.859 -15.665 1.00 0.00 H +ATOM 2705 HB2 ALA B 36 3.414 -10.033 -14.345 1.00 0.00 H +ATOM 2706 HB3 ALA B 36 2.372 -10.439 -15.731 1.00 0.00 H +ATOM 2707 N SER B 37 0.462 -9.817 -12.314 1.00 30.75 N +ATOM 2708 H SER B 37 0.685 -8.865 -11.959 1.00 0.00 H +ATOM 2709 CA SER B 37 -0.218 -10.752 -11.426 1.00 30.75 C +ATOM 2710 HA SER B 37 -0.068 -11.753 -11.831 1.00 0.00 H +ATOM 2711 C SER B 37 -1.704 -10.480 -11.366 1.00 30.75 C +ATOM 2712 O SER B 37 -2.481 -11.319 -10.904 1.00 30.75 O +ATOM 2713 CB SER B 37 0.369 -10.677 -10.024 1.00 51.61 C +ATOM 2714 HB1 SER B 37 -0.252 -11.256 -9.341 1.00 0.00 H +ATOM 2715 HB2 SER B 37 0.394 -9.637 -9.698 1.00 0.00 H +ATOM 2716 OG SER B 37 1.681 -11.200 -10.021 1.00 51.61 O +ATOM 2717 HG SER B 37 2.246 -10.673 -10.640 1.00 0.00 H +ATOM 2718 N LYS B 38 -2.093 -9.285 -11.792 1.00 43.37 N +ATOM 2719 H LYS B 38 -1.381 -8.603 -12.123 1.00 0.00 H +ATOM 2720 CA LYS B 38 -3.495 -8.913 -11.804 1.00 43.37 C +ATOM 2721 HA LYS B 38 -4.093 -9.814 -11.669 1.00 0.00 H +ATOM 2722 C LYS B 38 -3.868 -8.296 -13.147 1.00 43.37 C +ATOM 2723 O LYS B 38 -4.199 -7.105 -13.237 1.00 43.37 O +ATOM 2724 CB LYS B 38 -3.825 -7.971 -10.642 1.00131.28 C +ATOM 2725 HB1 LYS B 38 -3.054 -7.203 -10.586 1.00 0.00 H +ATOM 2726 HB2 LYS B 38 -4.789 -7.502 -10.837 1.00 0.00 H +ATOM 2727 CG LYS B 38 -3.895 -8.686 -9.304 1.00131.28 C +ATOM 2728 HG1 LYS B 38 -4.517 -9.574 -9.414 1.00 0.00 H +ATOM 2729 HG2 LYS B 38 -2.888 -8.984 -9.013 1.00 0.00 H +ATOM 2730 CD LYS B 38 -4.479 -7.816 -8.211 1.00131.28 C +ATOM 2731 HD1 LYS B 38 -3.746 -7.064 -7.919 1.00 0.00 H +ATOM 2732 HD2 LYS B 38 -5.376 -7.322 -8.584 1.00 0.00 H +ATOM 2733 CE LYS B 38 -4.838 -8.662 -7.005 1.00131.28 C +ATOM 2734 HE1 LYS B 38 -3.933 -9.132 -6.621 1.00 0.00 H +ATOM 2735 HE2 LYS B 38 -5.544 -9.434 -7.312 1.00 0.00 H +ATOM 2736 NZ LYS B 38 -5.453 -7.850 -5.926 1.00131.28 N +ATOM 2737 HZ1 LYS B 38 -4.783 -7.115 -5.622 1.00 0.00 H +ATOM 2738 HZ2 LYS B 38 -6.322 -7.403 -6.282 1.00 0.00 H +ATOM 2739 HZ3 LYS B 38 -5.684 -8.465 -5.120 1.00 0.00 H +ATOM 2740 N PRO B 39 -3.771 -9.095 -14.223 1.00 27.60 N +ATOM 2741 CA PRO B 39 -4.123 -8.560 -15.533 1.00 27.60 C +ATOM 2742 HA PRO B 39 -3.886 -7.503 -15.656 1.00 0.00 H +ATOM 2743 C PRO B 39 -5.614 -8.690 -15.771 1.00 27.60 C +ATOM 2744 O PRO B 39 -6.269 -9.572 -15.215 1.00 27.60 O +ATOM 2745 CB PRO B 39 -3.356 -9.471 -16.472 1.00 16.00 C +ATOM 2746 HB1 PRO B 39 -3.817 -9.498 -17.459 1.00 0.00 H +ATOM 2747 HB2 PRO B 39 -2.317 -9.155 -16.566 1.00 0.00 H +ATOM 2748 CG PRO B 39 -3.458 -10.793 -15.793 1.00 16.00 C +ATOM 2749 HG1 PRO B 39 -4.449 -11.227 -15.926 1.00 0.00 H +ATOM 2750 HG2 PRO B 39 -2.706 -11.486 -16.169 1.00 0.00 H +ATOM 2751 CD PRO B 39 -3.205 -10.450 -14.346 1.00 16.00 C +ATOM 2752 HD1 PRO B 39 -2.138 -10.451 -14.124 1.00 0.00 H +ATOM 2753 HD2 PRO B 39 -3.714 -11.149 -13.682 1.00 0.00 H +ATOM 2754 N HIS B 40 -6.162 -7.737 -16.514 1.00 34.56 N +ATOM 2755 H HIS B 40 -5.572 -6.946 -16.842 1.00 0.00 H +ATOM 2756 CA HIS B 40 -7.562 -7.773 -16.878 1.00 34.56 C +ATOM 2757 HA HIS B 40 -8.127 -8.525 -16.327 1.00 0.00 H +ATOM 2758 C HIS B 40 -7.478 -7.993 -18.373 1.00 34.56 C +ATOM 2759 O HIS B 40 -6.623 -7.417 -19.037 1.00 34.56 O +ATOM 2760 CB HIS B 40 -8.267 -6.455 -16.588 1.00 66.38 C +ATOM 2761 HB1 HIS B 40 -7.944 -6.097 -15.610 1.00 0.00 H +ATOM 2762 HB2 HIS B 40 -7.978 -5.733 -17.351 1.00 0.00 H +ATOM 2763 CG HIS B 40 -9.757 -6.570 -16.583 1.00 66.38 C +ATOM 2764 ND1 HIS B 40 -10.584 -5.640 -17.174 1.00 66.38 N +ATOM 2765 CD2 HIS B 40 -10.575 -7.512 -16.045 1.00 66.38 C +ATOM 2766 HD2 HIS B 40 -10.265 -8.403 -15.499 1.00 0.00 H +ATOM 2767 CE1 HIS B 40 -11.846 -5.998 -17.002 1.00 66.38 C +ATOM 2768 HE1 HIS B 40 -12.719 -5.453 -17.361 1.00 0.00 H +ATOM 2769 NE2 HIS B 40 -11.867 -7.131 -16.319 1.00 66.38 N +ATOM 2770 N VAL B 41 -8.343 -8.844 -18.898 1.00 18.19 N +ATOM 2771 H VAL B 41 -9.045 -9.302 -18.282 1.00 0.00 H +ATOM 2772 CA VAL B 41 -8.333 -9.152 -20.314 1.00 18.19 C +ATOM 2773 HA VAL B 41 -7.714 -8.401 -20.804 1.00 0.00 H +ATOM 2774 C VAL B 41 -9.731 -9.090 -20.907 1.00 18.19 C +ATOM 2775 O VAL B 41 -10.680 -9.625 -20.336 1.00 18.19 O +ATOM 2776 CB VAL B 41 -7.733 -10.561 -20.562 1.00 19.08 C +ATOM 2777 HB VAL B 41 -8.148 -11.236 -19.813 1.00 0.00 H +ATOM 2778 CG1 VAL B 41 -8.097 -11.063 -21.932 1.00 19.08 C +ATOM 2779 1HG1 VAL B 41 -9.182 -11.122 -22.020 1.00 0.00 H +ATOM 2780 2HG1 VAL B 41 -7.707 -10.377 -22.684 1.00 0.00 H +ATOM 2781 3HG1 VAL B 41 -7.665 -12.052 -22.082 1.00 0.00 H +ATOM 2782 CG2 VAL B 41 -6.217 -10.526 -20.428 1.00 19.08 C +ATOM 2783 1HG2 VAL B 41 -5.805 -9.831 -21.160 1.00 0.00 H +ATOM 2784 2HG2 VAL B 41 -5.950 -10.198 -19.423 1.00 0.00 H +ATOM 2785 3HG2 VAL B 41 -5.815 -11.523 -20.605 1.00 0.00 H +ATOM 2786 N GLU B 42 -9.860 -8.348 -22.005 1.00 55.03 N +ATOM 2787 H GLU B 42 -9.032 -7.829 -22.361 1.00 0.00 H +ATOM 2788 CA GLU B 42 -11.120 -8.238 -22.724 1.00 55.03 C +ATOM 2789 HA GLU B 42 -11.901 -8.794 -22.205 1.00 0.00 H +ATOM 2790 C GLU B 42 -10.843 -8.777 -24.125 1.00 55.03 C +ATOM 2791 O GLU B 42 -9.853 -8.412 -24.767 1.00 55.03 O +ATOM 2792 CB GLU B 42 -11.616 -6.794 -22.811 1.00101.35 C +ATOM 2793 HB1 GLU B 42 -11.483 -6.318 -21.839 1.00 0.00 H +ATOM 2794 HB2 GLU B 42 -11.024 -6.264 -23.558 1.00 0.00 H +ATOM 2795 CG GLU B 42 -13.095 -6.710 -23.203 1.00101.35 C +ATOM 2796 HG1 GLU B 42 -13.323 -7.551 -23.858 1.00 0.00 H +ATOM 2797 HG2 GLU B 42 -13.694 -6.785 -22.295 1.00 0.00 H +ATOM 2798 CD GLU B 42 -13.481 -5.427 -23.923 1.00101.35 C +ATOM 2799 OE1 GLU B 42 -12.837 -4.379 -23.701 1.00101.35 O +ATOM 2800 OE2 GLU B 42 -14.449 -5.474 -24.714 1.00101.35 O +ATOM 2801 N ILE B 43 -11.696 -9.681 -24.580 1.00 45.24 N +ATOM 2802 H ILE B 43 -12.498 -9.971 -23.985 1.00 0.00 H +ATOM 2803 CA ILE B 43 -11.534 -10.273 -25.889 1.00 45.24 C +ATOM 2804 HA ILE B 43 -10.722 -9.754 -26.399 1.00 0.00 H +ATOM 2805 C ILE B 43 -12.822 -10.129 -26.681 1.00 45.24 C +ATOM 2806 O ILE B 43 -13.901 -10.456 -26.174 1.00 45.24 O +ATOM 2807 CB ILE B 43 -11.175 -11.779 -25.775 1.00 33.36 C +ATOM 2808 HB ILE B 43 -11.814 -12.221 -25.010 1.00 0.00 H +ATOM 2809 CG1 ILE B 43 -9.714 -11.951 -25.356 1.00 33.36 C +ATOM 2810 1HG1 ILE B 43 -9.081 -11.471 -26.102 1.00 0.00 H +ATOM 2811 2HG1 ILE B 43 -9.570 -11.463 -24.392 1.00 0.00 H +ATOM 2812 CG2 ILE B 43 -11.435 -12.505 -27.098 1.00 33.36 C +ATOM 2813 1HG2 ILE B 43 -12.489 -12.415 -27.360 1.00 0.00 H +ATOM 2814 2HG2 ILE B 43 -10.825 -12.057 -27.883 1.00 0.00 H +ATOM 2815 3HG2 ILE B 43 -11.175 -13.558 -26.990 1.00 0.00 H +ATOM 2816 CD1 ILE B 43 -9.297 -13.397 -25.230 1.00 33.36 C +ATOM 2817 1HD1 ILE B 43 -9.915 -13.888 -24.479 1.00 0.00 H +ATOM 2818 2HD1 ILE B 43 -9.425 -13.896 -26.191 1.00 0.00 H +ATOM 2819 3HD1 ILE B 43 -8.250 -13.447 -24.930 1.00 0.00 H +ATOM 2820 N ARG B 44 -12.700 -9.575 -27.892 1.00 31.45 N +ATOM 2821 H ARG B 44 -11.760 -9.247 -28.191 1.00 0.00 H +ATOM 2822 CA ARG B 44 -13.822 -9.406 -28.819 1.00 31.45 C +ATOM 2823 HA ARG B 44 -14.787 -9.634 -28.365 1.00 0.00 H +ATOM 2824 C ARG B 44 -13.479 -10.339 -29.975 1.00 31.45 C +ATOM 2825 O ARG B 44 -12.331 -10.350 -30.431 1.00 31.45 O +ATOM 2826 CB ARG B 44 -13.908 -7.958 -29.299 1.00 69.29 C +ATOM 2827 HB1 ARG B 44 -12.976 -7.704 -29.805 1.00 0.00 H +ATOM 2828 HB2 ARG B 44 -14.736 -7.874 -30.003 1.00 0.00 H +ATOM 2829 CG ARG B 44 -14.131 -6.966 -28.170 1.00 69.29 C +ATOM 2830 HG1 ARG B 44 -14.434 -7.513 -27.277 1.00 0.00 H +ATOM 2831 HG2 ARG B 44 -13.195 -6.442 -27.974 1.00 0.00 H +ATOM 2832 CD ARG B 44 -15.203 -5.943 -28.503 1.00 69.29 C +ATOM 2833 HD1 ARG B 44 -15.549 -5.484 -27.577 1.00 0.00 H +ATOM 2834 HD2 ARG B 44 -16.036 -6.453 -28.988 1.00 0.00 H +ATOM 2835 NE ARG B 44 -14.712 -4.896 -29.391 1.00 69.29 N +ATOM 2836 HE ARG B 44 -14.903 -4.992 -30.409 1.00 0.00 H +ATOM 2837 CZ ARG B 44 -14.035 -3.825 -28.982 1.00 69.29 C +ATOM 2838 NH1 ARG B 44 -13.768 -3.657 -27.692 1.00 69.29 N +ATOM 2839 1HH1 ARG B 44 -14.088 -4.363 -26.999 1.00 0.00 H +ATOM 2840 2HH1 ARG B 44 -13.239 -2.819 -27.375 1.00 0.00 H +ATOM 2841 NH2 ARG B 44 -13.614 -2.926 -29.870 1.00 69.29 N +ATOM 2842 1HH2 ARG B 44 -13.814 -3.061 -30.882 1.00 0.00 H +ATOM 2843 2HH2 ARG B 44 -13.085 -2.089 -29.552 1.00 0.00 H +ATOM 2844 N GLN B 45 -14.436 -11.158 -30.407 1.00 49.04 N +ATOM 2845 H GLN B 45 -15.377 -11.127 -29.966 1.00 0.00 H +ATOM 2846 CA GLN B 45 -14.178 -12.104 -31.498 1.00 49.04 C +ATOM 2847 HA GLN B 45 -13.356 -11.632 -32.036 1.00 0.00 H +ATOM 2848 C GLN B 45 -15.304 -12.301 -32.503 1.00 49.04 C +ATOM 2849 O GLN B 45 -16.379 -12.792 -32.144 1.00 49.04 O +ATOM 2850 CB GLN B 45 -13.808 -13.487 -30.950 1.00 39.30 C +ATOM 2851 HB1 GLN B 45 -12.852 -13.413 -30.432 1.00 0.00 H +ATOM 2852 HB2 GLN B 45 -14.578 -13.801 -30.246 1.00 0.00 H +ATOM 2853 CG GLN B 45 -13.689 -14.545 -32.051 1.00 39.30 C +ATOM 2854 HG1 GLN B 45 -14.448 -14.343 -32.807 1.00 0.00 H +ATOM 2855 HG2 GLN B 45 -12.700 -14.464 -32.501 1.00 0.00 H +ATOM 2856 CD GLN B 45 -13.874 -15.960 -31.554 1.00 39.30 C +ATOM 2857 OE1 GLN B 45 -13.194 -16.882 -32.001 1.00 39.30 O +ATOM 2858 NE2 GLN B 45 -14.829 -16.150 -30.657 1.00 39.30 N +ATOM 2859 1HE2 GLN B 45 -15.028 -17.108 -30.304 1.00 0.00 H +ATOM 2860 2HE2 GLN B 45 -15.381 -15.341 -30.305 1.00 0.00 H +ATOM 2861 N ASP B 46 -15.016 -12.009 -33.773 1.00 83.25 N +ATOM 2862 H ASP B 46 -14.069 -11.644 -34.000 1.00 0.00 H +ATOM 2863 CA ASP B 46 -15.981 -12.183 -34.859 1.00 83.25 C +ATOM 2864 HA ASP B 46 -16.921 -12.536 -34.434 1.00 0.00 H +ATOM 2865 C ASP B 46 -15.452 -13.218 -35.850 1.00 83.25 C +ATOM 2866 O ASP B 46 -14.804 -12.882 -36.840 1.00 83.25 O +ATOM 2867 CB ASP B 46 -16.271 -10.847 -35.574 1.00 85.21 C +ATOM 2868 HB1 ASP B 46 -16.751 -10.172 -34.866 1.00 0.00 H +ATOM 2869 HB2 ASP B 46 -15.325 -10.416 -35.900 1.00 0.00 H +ATOM 2870 CG ASP B 46 -17.189 -11.002 -36.804 1.00 85.21 C +ATOM 2871 OD1 ASP B 46 -18.009 -11.949 -36.843 1.00 85.21 O +ATOM 2872 OD2 ASP B 46 -17.086 -10.164 -37.735 1.00 85.21 O +ATOM 2873 N GLY B 47 -15.710 -14.484 -35.556 1.00 27.31 N +ATOM 2874 H GLY B 47 -16.225 -14.712 -34.682 1.00 0.00 H +ATOM 2875 CA GLY B 47 -15.285 -15.555 -36.434 1.00 27.31 C +ATOM 2876 HA1 GLY B 47 -15.790 -16.467 -36.117 1.00 0.00 H +ATOM 2877 HA2 GLY B 47 -15.598 -15.301 -37.447 1.00 0.00 H +ATOM 2878 C GLY B 47 -13.807 -15.833 -36.465 1.00 27.31 C +ATOM 2879 O GLY B 47 -13.367 -16.854 -35.963 1.00 27.31 O +ATOM 2880 N ASP B 48 -13.053 -14.975 -37.131 1.00 29.93 N +ATOM 2881 H ASP B 48 -13.505 -14.166 -37.604 1.00 0.00 H +ATOM 2882 CA ASP B 48 -11.604 -15.130 -37.222 1.00 29.93 C +ATOM 2883 HA ASP B 48 -11.286 -15.889 -36.508 1.00 0.00 H +ATOM 2884 C ASP B 48 -10.956 -13.794 -36.913 1.00 29.93 C +ATOM 2885 O ASP B 48 -9.740 -13.677 -36.932 1.00 29.93 O +ATOM 2886 CB ASP B 48 -11.179 -15.590 -38.623 1.00 56.39 C +ATOM 2887 HB1 ASP B 48 -11.866 -15.161 -39.352 1.00 0.00 H +ATOM 2888 HB2 ASP B 48 -10.171 -15.225 -38.817 1.00 0.00 H +ATOM 2889 CG ASP B 48 -11.185 -17.106 -38.785 1.00 56.39 C +ATOM 2890 OD1 ASP B 48 -11.785 -17.828 -37.953 1.00 56.39 O +ATOM 2891 OD2 ASP B 48 -10.573 -17.583 -39.763 1.00 56.39 O +ATOM 2892 N GLN B 49 -11.782 -12.773 -36.707 1.00 35.39 N +ATOM 2893 H GLN B 49 -12.807 -12.934 -36.779 1.00 0.00 H +ATOM 2894 CA GLN B 49 -11.302 -11.440 -36.385 1.00 35.39 C +ATOM 2895 HA GLN B 49 -10.318 -11.230 -36.804 1.00 0.00 H +ATOM 2896 C GLN B 49 -11.302 -11.412 -34.872 1.00 35.39 C +ATOM 2897 O GLN B 49 -12.292 -11.780 -34.243 1.00 35.39 O +ATOM 2898 CB GLN B 49 -12.232 -10.365 -36.968 1.00 85.03 C +ATOM 2899 HB1 GLN B 49 -13.251 -10.580 -36.646 1.00 0.00 H +ATOM 2900 HB2 GLN B 49 -11.925 -9.395 -36.576 1.00 0.00 H +ATOM 2901 CG GLN B 49 -12.213 -10.295 -38.506 1.00 85.03 C +ATOM 2902 HG1 GLN B 49 -11.431 -9.600 -38.811 1.00 0.00 H +ATOM 2903 HG2 GLN B 49 -11.986 -11.288 -38.894 1.00 0.00 H +ATOM 2904 CD GLN B 49 -13.538 -9.829 -39.110 1.00 85.03 C +ATOM 2905 OE1 GLN B 49 -13.787 -8.629 -39.242 1.00 85.03 O +ATOM 2906 NE2 GLN B 49 -14.390 -10.784 -39.482 1.00 85.03 N +ATOM 2907 1HE2 GLN B 49 -15.306 -10.528 -39.902 1.00 0.00 H +ATOM 2908 2HE2 GLN B 49 -14.139 -11.785 -39.352 1.00 0.00 H +ATOM 2909 N PHE B 50 -10.156 -11.059 -34.302 1.00 38.42 N +ATOM 2910 H PHE B 50 -9.351 -10.811 -34.912 1.00 0.00 H +ATOM 2911 CA PHE B 50 -9.981 -11.005 -32.861 1.00 38.42 C +ATOM 2912 HA PHE B 50 -10.958 -11.184 -32.413 1.00 0.00 H +ATOM 2913 C PHE B 50 -9.435 -9.657 -32.436 1.00 38.42 C +ATOM 2914 O PHE B 50 -8.651 -9.037 -33.160 1.00 38.42 O +ATOM 2915 CB PHE B 50 -8.963 -12.059 -32.404 1.00 35.17 C +ATOM 2916 HB1 PHE B 50 -8.118 -12.036 -33.093 1.00 0.00 H +ATOM 2917 HB2 PHE B 50 -8.622 -11.791 -31.404 1.00 0.00 H +ATOM 2918 CG PHE B 50 -9.493 -13.471 -32.357 1.00 35.17 C +ATOM 2919 CD1 PHE B 50 -9.384 -14.308 -33.460 1.00 35.17 C +ATOM 2920 HD1 PHE B 50 -8.951 -13.927 -34.385 1.00 0.00 H +ATOM 2921 CD2 PHE B 50 -10.049 -13.977 -31.194 1.00 35.17 C +ATOM 2922 HD2 PHE B 50 -10.145 -13.335 -30.318 1.00 0.00 H +ATOM 2923 CE1 PHE B 50 -9.821 -15.627 -33.397 1.00 35.17 C +ATOM 2924 HE1 PHE B 50 -9.730 -16.275 -34.269 1.00 0.00 H +ATOM 2925 CE2 PHE B 50 -10.483 -15.286 -31.132 1.00 35.17 C +ATOM 2926 HE2 PHE B 50 -10.918 -15.669 -30.209 1.00 0.00 H +ATOM 2927 CZ PHE B 50 -10.369 -16.113 -32.232 1.00 35.17 C +ATOM 2928 HZ PHE B 50 -10.712 -17.146 -32.178 1.00 0.00 H +ATOM 2929 N TYR B 51 -9.840 -9.229 -31.244 1.00 39.25 N +ATOM 2930 H TYR B 51 -10.533 -9.804 -30.724 1.00 0.00 H +ATOM 2931 CA TYR B 51 -9.363 -7.995 -30.627 1.00 39.25 C +ATOM 2932 HA TYR B 51 -8.527 -7.554 -31.171 1.00 0.00 H +ATOM 2933 C TYR B 51 -9.039 -8.432 -29.214 1.00 39.25 C +ATOM 2934 O TYR B 51 -9.932 -8.868 -28.483 1.00 39.25 O +ATOM 2935 CB TYR B 51 -10.450 -6.939 -30.583 1.00 31.19 C +ATOM 2936 HB1 TYR B 51 -10.519 -6.472 -31.565 1.00 0.00 H +ATOM 2937 HB2 TYR B 51 -11.396 -7.426 -30.346 1.00 0.00 H +ATOM 2938 CG TYR B 51 -10.194 -5.860 -29.555 1.00 31.19 C +ATOM 2939 CD1 TYR B 51 -9.200 -4.926 -29.744 1.00 31.19 C +ATOM 2940 HD1 TYR B 51 -8.580 -4.977 -30.639 1.00 0.00 H +ATOM 2941 CD2 TYR B 51 -10.965 -5.772 -28.400 1.00 31.19 C +ATOM 2942 HD2 TYR B 51 -11.754 -6.504 -28.227 1.00 0.00 H +ATOM 2943 CE1 TYR B 51 -8.978 -3.934 -28.826 1.00 31.19 C +ATOM 2944 HE1 TYR B 51 -8.185 -3.206 -28.994 1.00 0.00 H +ATOM 2945 CE2 TYR B 51 -10.750 -4.778 -27.472 1.00 31.19 C +ATOM 2946 HE2 TYR B 51 -11.362 -4.722 -26.572 1.00 0.00 H +ATOM 2947 CZ TYR B 51 -9.753 -3.855 -27.694 1.00 31.19 C +ATOM 2948 OH TYR B 51 -9.529 -2.819 -26.812 1.00 31.19 O +ATOM 2949 HH TYR B 51 -8.777 -2.265 -27.140 1.00 0.00 H +ATOM 2950 N ILE B 52 -7.763 -8.373 -28.851 1.00 21.78 N +ATOM 2951 H ILE B 52 -7.054 -8.019 -29.524 1.00 0.00 H +ATOM 2952 CA ILE B 52 -7.343 -8.798 -27.522 1.00 21.78 C +ATOM 2953 HA ILE B 52 -8.256 -9.065 -26.989 1.00 0.00 H +ATOM 2954 C ILE B 52 -6.628 -7.684 -26.778 1.00 21.78 C +ATOM 2955 O ILE B 52 -5.494 -7.320 -27.112 1.00 21.78 O +ATOM 2956 CB ILE B 52 -6.414 -10.019 -27.580 1.00 22.19 C +ATOM 2957 HB ILE B 52 -5.512 -9.712 -28.110 1.00 0.00 H +ATOM 2958 CG1 ILE B 52 -7.082 -11.185 -28.292 1.00 22.19 C +ATOM 2959 1HG1 ILE B 52 -7.914 -11.537 -27.682 1.00 0.00 H +ATOM 2960 2HG1 ILE B 52 -7.460 -10.838 -29.254 1.00 0.00 H +ATOM 2961 CG2 ILE B 52 -6.115 -10.495 -26.183 1.00 22.19 C +ATOM 2962 1HG2 ILE B 52 -5.628 -9.696 -25.625 1.00 0.00 H +ATOM 2963 2HG2 ILE B 52 -7.046 -10.771 -25.688 1.00 0.00 H +ATOM 2964 3HG2 ILE B 52 -5.455 -11.362 -26.229 1.00 0.00 H +ATOM 2965 CD1 ILE B 52 -6.132 -12.338 -28.531 1.00 22.19 C +ATOM 2966 1HD1 ILE B 52 -5.300 -11.999 -29.148 1.00 0.00 H +ATOM 2967 2HD1 ILE B 52 -5.754 -12.700 -27.575 1.00 0.00 H +ATOM 2968 3HD1 ILE B 52 -6.661 -13.143 -29.042 1.00 0.00 H +ATOM 2969 N LYS B 53 -7.307 -7.169 -25.757 1.00 25.20 N +ATOM 2970 H LYS B 53 -8.252 -7.551 -25.550 1.00 0.00 H +ATOM 2971 CA LYS B 53 -6.794 -6.095 -24.911 1.00 25.20 C +ATOM 2972 HA LYS B 53 -5.923 -5.646 -25.388 1.00 0.00 H +ATOM 2973 C LYS B 53 -6.364 -6.642 -23.550 1.00 25.20 C +ATOM 2974 O LYS B 53 -7.192 -7.101 -22.768 1.00 25.20 O +ATOM 2975 CB LYS B 53 -7.887 -5.045 -24.729 1.00 63.11 C +ATOM 2976 HB1 LYS B 53 -7.867 -4.387 -25.598 1.00 0.00 H +ATOM 2977 HB2 LYS B 53 -8.845 -5.563 -24.688 1.00 0.00 H +ATOM 2978 CG LYS B 53 -7.772 -4.185 -23.494 1.00 63.11 C +ATOM 2979 HG1 LYS B 53 -8.750 -3.759 -23.270 1.00 0.00 H +ATOM 2980 HG2 LYS B 53 -7.449 -4.809 -22.660 1.00 0.00 H +ATOM 2981 CD LYS B 53 -6.788 -3.069 -23.672 1.00 63.11 C +ATOM 2982 HD1 LYS B 53 -5.776 -3.449 -23.530 1.00 0.00 H +ATOM 2983 HD2 LYS B 53 -6.882 -2.657 -24.677 1.00 0.00 H +ATOM 2984 CE LYS B 53 -7.069 -1.983 -22.651 1.00 63.11 C +ATOM 2985 HE1 LYS B 53 -6.360 -1.168 -22.799 1.00 0.00 H +ATOM 2986 HE2 LYS B 53 -6.940 -2.397 -21.651 1.00 0.00 H +ATOM 2987 NZ LYS B 53 -8.455 -1.446 -22.776 1.00 63.11 N +ATOM 2988 HZ1 LYS B 53 -8.585 -1.042 -23.726 1.00 0.00 H +ATOM 2989 HZ2 LYS B 53 -9.138 -2.216 -22.629 1.00 0.00 H +ATOM 2990 HZ3 LYS B 53 -8.605 -0.707 -22.060 1.00 0.00 H +ATOM 2991 N THR B 54 -5.066 -6.621 -23.286 1.00 23.06 N +ATOM 2992 H THR B 54 -4.406 -6.251 -23.999 1.00 0.00 H +ATOM 2993 CA THR B 54 -4.550 -7.105 -22.020 1.00 23.06 C +ATOM 2994 HA THR B 54 -5.365 -7.565 -21.461 1.00 0.00 H +ATOM 2995 C THR B 54 -3.999 -5.943 -21.207 1.00 23.06 C +ATOM 2996 O THR B 54 -2.913 -5.427 -21.483 1.00 23.06 O +ATOM 2997 CB THR B 54 -3.482 -8.171 -22.242 1.00 34.11 C +ATOM 2998 HB THR B 54 -2.788 -7.821 -23.007 1.00 0.00 H +ATOM 2999 OG1 THR B 54 -4.116 -9.383 -22.661 1.00 34.11 O +ATOM 3000 HG1 THR B 54 -3.429 -10.080 -22.807 1.00 0.00 H +ATOM 3001 CG2 THR B 54 -2.703 -8.427 -20.969 1.00 34.11 C +ATOM 3002 1HG2 THR B 54 -3.384 -8.771 -20.191 1.00 0.00 H +ATOM 3003 2HG2 THR B 54 -1.947 -9.190 -21.155 1.00 0.00 H +ATOM 3004 3HG2 THR B 54 -2.219 -7.504 -20.649 1.00 0.00 H +ATOM 3005 N SER B 55 -4.737 -5.574 -20.167 1.00 28.75 N +ATOM 3006 H SER B 55 -5.605 -6.103 -19.948 1.00 0.00 H +ATOM 3007 CA SER B 55 -4.363 -4.454 -19.331 1.00 28.75 C +ATOM 3008 HA SER B 55 -3.522 -3.984 -19.840 1.00 0.00 H +ATOM 3009 C SER B 55 -3.807 -4.788 -17.942 1.00 28.75 C +ATOM 3010 O SER B 55 -4.337 -5.641 -17.228 1.00 28.75 O +ATOM 3011 CB SER B 55 -5.567 -3.522 -19.200 1.00 63.93 C +ATOM 3012 HB1 SER B 55 -6.195 -3.866 -18.378 1.00 0.00 H +ATOM 3013 HB2 SER B 55 -6.139 -3.548 -20.128 1.00 0.00 H +ATOM 3014 OG SER B 55 -5.162 -2.189 -18.945 1.00 63.93 O +ATOM 3015 HG SER B 55 -4.596 -1.869 -19.691 1.00 0.00 H +ATOM 3016 N THR B 56 -2.707 -4.128 -17.590 1.00 55.11 N +ATOM 3017 H THR B 56 -2.277 -3.477 -18.277 1.00 0.00 H +ATOM 3018 CA THR B 56 -2.076 -4.277 -16.282 1.00 55.11 C +ATOM 3019 HA THR B 56 -2.795 -4.707 -15.585 1.00 0.00 H +ATOM 3020 C THR B 56 -1.583 -2.880 -15.913 1.00 55.11 C +ATOM 3021 O THR B 56 -1.489 -2.001 -16.773 1.00 55.11 O +ATOM 3022 CB THR B 56 -0.862 -5.205 -16.298 1.00 17.53 C +ATOM 3023 HB THR B 56 -0.671 -5.534 -15.276 1.00 0.00 H +ATOM 3024 OG1 THR B 56 0.269 -4.498 -16.811 1.00 17.53 O +ATOM 3025 HG1 THR B 56 0.075 -4.191 -17.732 1.00 0.00 H +ATOM 3026 CG2 THR B 56 -1.117 -6.433 -17.155 1.00 17.53 C +ATOM 3027 1HG2 THR B 56 -1.314 -6.124 -18.181 1.00 0.00 H +ATOM 3028 2HG2 THR B 56 -0.240 -7.080 -17.131 1.00 0.00 H +ATOM 3029 3HG2 THR B 56 -1.979 -6.974 -16.765 1.00 0.00 H +ATOM 3030 N THR B 57 -1.184 -2.698 -14.664 1.00 59.10 N +ATOM 3031 H THR B 57 -1.194 -3.503 -14.005 1.00 0.00 H +ATOM 3032 CA THR B 57 -0.731 -1.397 -14.191 1.00 59.10 C +ATOM 3033 HA THR B 57 -1.565 -0.740 -14.440 1.00 0.00 H +ATOM 3034 C THR B 57 0.427 -0.722 -14.932 1.00 59.10 C +ATOM 3035 O THR B 57 0.321 0.453 -15.277 1.00 59.10 O +ATOM 3036 CB THR B 57 -0.493 -1.427 -12.665 1.00 61.84 C +ATOM 3037 HB THR B 57 -0.662 -2.445 -12.313 1.00 0.00 H +ATOM 3038 OG1 THR B 57 -1.405 -0.518 -12.039 1.00 61.84 O +ATOM 3039 HG1 THR B 57 -1.261 -0.530 -11.060 1.00 0.00 H +ATOM 3040 CG2 THR B 57 0.947 -1.058 -12.296 1.00 61.84 C +ATOM 3041 1HG2 THR B 57 1.159 -0.044 -12.635 1.00 0.00 H +ATOM 3042 2HG2 THR B 57 1.069 -1.113 -11.214 1.00 0.00 H +ATOM 3043 3HG2 THR B 57 1.634 -1.755 -12.777 1.00 0.00 H +ATOM 3044 N VAL B 58 1.515 -1.441 -15.197 1.00 47.73 N +ATOM 3045 H VAL B 58 1.558 -2.440 -14.909 1.00 0.00 H +ATOM 3046 CA VAL B 58 2.650 -0.833 -15.891 1.00 47.73 C +ATOM 3047 HA VAL B 58 2.501 0.227 -15.684 1.00 0.00 H +ATOM 3048 C VAL B 58 2.677 -1.005 -17.401 1.00 47.73 C +ATOM 3049 O VAL B 58 3.605 -0.528 -18.049 1.00 47.73 O +ATOM 3050 CB VAL B 58 3.989 -1.326 -15.354 1.00 22.13 C +ATOM 3051 HB VAL B 58 4.801 -0.855 -15.908 1.00 0.00 H +ATOM 3052 CG1 VAL B 58 4.120 -0.940 -13.908 1.00 22.13 C +ATOM 3053 1HG1 VAL B 58 4.068 0.145 -13.817 1.00 0.00 H +ATOM 3054 2HG1 VAL B 58 3.309 -1.393 -13.337 1.00 0.00 H +ATOM 3055 3HG1 VAL B 58 5.077 -1.293 -13.524 1.00 0.00 H +ATOM 3056 CG2 VAL B 58 4.124 -2.828 -15.554 1.00 22.13 C +ATOM 3057 1HG2 VAL B 58 3.320 -3.338 -15.023 1.00 0.00 H +ATOM 3058 2HG2 VAL B 58 4.062 -3.059 -16.618 1.00 0.00 H +ATOM 3059 3HG2 VAL B 58 5.086 -3.160 -15.164 1.00 0.00 H +ATOM 3060 N ARG B 59 1.683 -1.695 -17.959 1.00 44.78 N +ATOM 3061 H ARG B 59 0.933 -2.084 -17.352 1.00 0.00 H +ATOM 3062 CA ARG B 59 1.619 -1.919 -19.400 1.00 44.78 C +ATOM 3063 HA ARG B 59 1.683 -0.926 -19.845 1.00 0.00 H +ATOM 3064 C ARG B 59 0.316 -2.533 -19.867 1.00 44.78 C +ATOM 3065 O ARG B 59 -0.107 -3.590 -19.393 1.00 44.78 O +ATOM 3066 CB ARG B 59 2.786 -2.783 -19.877 1.00 51.56 C +ATOM 3067 HB1 ARG B 59 3.573 -2.124 -20.245 1.00 0.00 H +ATOM 3068 HB2 ARG B 59 3.160 -3.354 -19.027 1.00 0.00 H +ATOM 3069 CG ARG B 59 2.422 -3.752 -20.979 1.00 51.56 C +ATOM 3070 HG1 ARG B 59 1.736 -4.499 -20.580 1.00 0.00 H +ATOM 3071 HG2 ARG B 59 1.932 -3.204 -21.783 1.00 0.00 H +ATOM 3072 CD ARG B 59 3.631 -4.449 -21.533 1.00 51.56 C +ATOM 3073 HD1 ARG B 59 3.332 -5.420 -21.927 1.00 0.00 H +ATOM 3074 HD2 ARG B 59 4.358 -4.591 -20.733 1.00 0.00 H +ATOM 3075 NE ARG B 59 4.245 -3.671 -22.600 1.00 51.56 N +ATOM 3076 HE ARG B 59 4.218 -2.634 -22.529 1.00 0.00 H +ATOM 3077 CZ ARG B 59 4.838 -4.210 -23.659 1.00 51.56 C +ATOM 3078 NH1 ARG B 59 4.898 -5.534 -23.784 1.00 51.56 N +ATOM 3079 1HH1 ARG B 59 4.481 -6.145 -23.053 1.00 0.00 H +ATOM 3080 2HH1 ARG B 59 5.362 -5.958 -24.613 1.00 0.00 H +ATOM 3081 NH2 ARG B 59 5.357 -3.429 -24.602 1.00 51.56 N +ATOM 3082 1HH2 ARG B 59 5.299 -2.395 -24.511 1.00 0.00 H +ATOM 3083 2HH2 ARG B 59 5.821 -3.853 -25.431 1.00 0.00 H +ATOM 3084 N THR B 60 -0.270 -1.890 -20.866 1.00 57.30 N +ATOM 3085 H THR B 60 0.184 -1.033 -21.243 1.00 0.00 H +ATOM 3086 CA THR B 60 -1.519 -2.333 -21.455 1.00 57.30 C +ATOM 3087 HA THR B 60 -1.831 -3.274 -21.001 1.00 0.00 H +ATOM 3088 C THR B 60 -1.308 -2.528 -22.951 1.00 57.30 C +ATOM 3089 O THR B 60 -0.635 -1.727 -23.604 1.00 57.30 O +ATOM 3090 CB THR B 60 -2.618 -1.290 -21.205 1.00 45.41 C +ATOM 3091 HB THR B 60 -2.292 -0.336 -21.618 1.00 0.00 H +ATOM 3092 OG1 THR B 60 -2.838 -1.181 -19.796 1.00 45.41 O +ATOM 3093 HG1 THR B 60 -3.121 -2.060 -19.438 1.00 0.00 H +ATOM 3094 CG2 THR B 60 -3.907 -1.674 -21.885 1.00 45.41 C +ATOM 3095 1HG2 THR B 60 -4.251 -2.632 -21.495 1.00 0.00 H +ATOM 3096 2HG2 THR B 60 -4.660 -0.910 -21.692 1.00 0.00 H +ATOM 3097 3HG2 THR B 60 -3.739 -1.757 -22.959 1.00 0.00 H +ATOM 3098 N THR B 61 -1.830 -3.625 -23.483 1.00 30.35 N +ATOM 3099 H THR B 61 -2.343 -4.299 -22.879 1.00 0.00 H +ATOM 3100 CA THR B 61 -1.690 -3.889 -24.900 1.00 30.35 C +ATOM 3101 HA THR B 61 -1.285 -2.970 -25.323 1.00 0.00 H +ATOM 3102 C THR B 61 -3.013 -4.214 -25.556 1.00 30.35 C +ATOM 3103 O THR B 61 -3.942 -4.721 -24.917 1.00 30.35 O +ATOM 3104 CB THR B 61 -0.758 -5.036 -25.167 1.00 29.07 C +ATOM 3105 HB THR B 61 -0.726 -5.234 -26.238 1.00 0.00 H +ATOM 3106 OG1 THR B 61 -1.233 -6.183 -24.468 1.00 29.07 O +ATOM 3107 HG1 THR B 61 -2.143 -6.408 -24.785 1.00 0.00 H +ATOM 3108 CG2 THR B 61 0.627 -4.704 -24.705 1.00 29.07 C +ATOM 3109 1HG2 THR B 61 0.612 -4.496 -23.635 1.00 0.00 H +ATOM 3110 2HG2 THR B 61 1.287 -5.549 -24.903 1.00 0.00 H +ATOM 3111 3HG2 THR B 61 0.987 -3.826 -25.242 1.00 0.00 H +ATOM 3112 N GLU B 62 -3.089 -3.888 -26.840 1.00 50.42 N +ATOM 3113 H GLU B 62 -2.269 -3.436 -27.294 1.00 0.00 H +ATOM 3114 CA GLU B 62 -4.272 -4.140 -27.628 1.00 50.42 C +ATOM 3115 HA GLU B 62 -4.933 -4.837 -27.113 1.00 0.00 H +ATOM 3116 C GLU B 62 -3.802 -4.689 -28.957 1.00 50.42 C +ATOM 3117 O GLU B 62 -2.934 -4.093 -29.585 1.00 50.42 O +ATOM 3118 CB GLU B 62 -5.040 -2.837 -27.868 1.00 48.36 C +ATOM 3119 HB1 GLU B 62 -4.469 -2.226 -28.567 1.00 0.00 H +ATOM 3120 HB2 GLU B 62 -6.006 -3.084 -28.309 1.00 0.00 H +ATOM 3121 CG GLU B 62 -5.283 -2.024 -26.613 1.00 48.36 C +ATOM 3122 HG1 GLU B 62 -5.666 -2.690 -25.839 1.00 0.00 H +ATOM 3123 HG2 GLU B 62 -4.333 -1.599 -26.288 1.00 0.00 H +ATOM 3124 CD GLU B 62 -6.275 -0.891 -26.807 1.00 48.36 C +ATOM 3125 OE1 GLU B 62 -7.492 -1.168 -26.829 1.00 48.36 O +ATOM 3126 OE2 GLU B 62 -5.841 0.279 -26.903 1.00 48.36 O +ATOM 3127 N ILE B 63 -4.251 -5.889 -29.311 1.00 29.88 N +ATOM 3128 H ILE B 63 -4.857 -6.424 -28.657 1.00 0.00 H +ATOM 3129 CA ILE B 63 -3.904 -6.465 -30.607 1.00 29.88 C +ATOM 3130 HA ILE B 63 -3.254 -5.747 -31.107 1.00 0.00 H +ATOM 3131 C ILE B 63 -5.202 -6.732 -31.338 1.00 29.88 C +ATOM 3132 O ILE B 63 -6.253 -6.926 -30.718 1.00 29.88 O +ATOM 3133 CB ILE B 63 -3.092 -7.798 -30.548 1.00 37.06 C +ATOM 3134 HB ILE B 63 -2.975 -8.162 -31.569 1.00 0.00 H +ATOM 3135 CG1 ILE B 63 -3.845 -8.874 -29.771 1.00 37.06 C +ATOM 3136 1HG1 ILE B 63 -3.878 -8.588 -28.720 1.00 0.00 H +ATOM 3137 2HG1 ILE B 63 -4.861 -8.941 -30.160 1.00 0.00 H +ATOM 3138 CG2 ILE B 63 -1.711 -7.569 -29.991 1.00 37.06 C +ATOM 3139 1HG2 ILE B 63 -1.177 -6.863 -30.627 1.00 0.00 H +ATOM 3140 2HG2 ILE B 63 -1.790 -7.164 -28.982 1.00 0.00 H +ATOM 3141 3HG2 ILE B 63 -1.171 -8.515 -29.963 1.00 0.00 H +ATOM 3142 CD1 ILE B 63 -3.190 -10.235 -29.885 1.00 37.06 C +ATOM 3143 1HD1 ILE B 63 -3.159 -10.535 -30.932 1.00 0.00 H +ATOM 3144 2HD1 ILE B 63 -2.175 -10.183 -29.491 1.00 0.00 H +ATOM 3145 3HD1 ILE B 63 -3.766 -10.963 -29.314 1.00 0.00 H +ATOM 3146 N ASN B 64 -5.133 -6.652 -32.660 1.00 58.96 N +ATOM 3147 H ASN B 64 -4.223 -6.402 -33.098 1.00 0.00 H +ATOM 3148 CA ASN B 64 -6.277 -6.899 -33.521 1.00 58.96 C +ATOM 3149 HA ASN B 64 -7.092 -7.401 -33.000 1.00 0.00 H +ATOM 3150 C ASN B 64 -5.707 -7.725 -34.662 1.00 58.96 C +ATOM 3151 O ASN B 64 -4.806 -7.271 -35.369 1.00 58.96 O +ATOM 3152 CB ASN B 64 -6.842 -5.582 -34.054 1.00 66.44 C +ATOM 3153 HB1 ASN B 64 -6.075 -5.091 -34.653 1.00 0.00 H +ATOM 3154 HB2 ASN B 64 -7.706 -5.802 -34.681 1.00 0.00 H +ATOM 3155 CG ASN B 64 -7.274 -4.635 -32.944 1.00 66.44 C +ATOM 3156 OD1 ASN B 64 -8.467 -4.472 -32.687 1.00 66.44 O +ATOM 3157 ND2 ASN B 64 -6.303 -4.002 -32.283 1.00 66.44 N +ATOM 3158 1HD2 ASN B 64 -6.541 -3.340 -31.517 1.00 0.00 H +ATOM 3159 2HD2 ASN B 64 -5.308 -4.170 -32.534 1.00 0.00 H +ATOM 3160 N PHE B 65 -6.177 -8.958 -34.803 1.00 30.88 N +ATOM 3161 H PHE B 65 -6.910 -9.312 -34.156 1.00 0.00 H +ATOM 3162 CA PHE B 65 -5.668 -9.813 -35.862 1.00 30.88 C +ATOM 3163 HA PHE B 65 -5.334 -9.172 -36.678 1.00 0.00 H +ATOM 3164 C PHE B 65 -6.750 -10.735 -36.404 1.00 30.88 C +ATOM 3165 O PHE B 65 -7.779 -10.937 -35.751 1.00 30.88 O +ATOM 3166 CB PHE B 65 -4.485 -10.643 -35.344 1.00 41.32 C +ATOM 3167 HB1 PHE B 65 -4.079 -11.218 -36.176 1.00 0.00 H +ATOM 3168 HB2 PHE B 65 -3.723 -9.959 -34.971 1.00 0.00 H +ATOM 3169 CG PHE B 65 -4.847 -11.604 -34.233 1.00 41.32 C +ATOM 3170 CD1 PHE B 65 -4.841 -11.187 -32.906 1.00 41.32 C +ATOM 3171 HD1 PHE B 65 -4.580 -10.156 -32.668 1.00 0.00 H +ATOM 3172 CD2 PHE B 65 -5.184 -12.919 -34.514 1.00 41.32 C +ATOM 3173 HD2 PHE B 65 -5.195 -13.263 -35.548 1.00 0.00 H +ATOM 3174 CE1 PHE B 65 -5.160 -12.060 -31.887 1.00 41.32 C +ATOM 3175 HE1 PHE B 65 -5.149 -11.719 -30.852 1.00 0.00 H +ATOM 3176 CE2 PHE B 65 -5.506 -13.796 -33.500 1.00 41.32 C +ATOM 3177 HE2 PHE B 65 -5.771 -14.827 -33.734 1.00 0.00 H +ATOM 3178 CZ PHE B 65 -5.492 -13.364 -32.181 1.00 41.32 C +ATOM 3179 HZ PHE B 65 -5.744 -14.057 -31.378 1.00 0.00 H +ATOM 3180 N LYS B 66 -6.533 -11.228 -37.626 1.00 33.59 N +ATOM 3181 H LYS B 66 -5.679 -10.929 -38.138 1.00 0.00 H +ATOM 3182 CA LYS B 66 -7.443 -12.170 -38.276 1.00 33.59 C +ATOM 3183 HA LYS B 66 -8.363 -12.314 -37.710 1.00 0.00 H +ATOM 3184 C LYS B 66 -6.619 -13.447 -38.401 1.00 33.59 C +ATOM 3185 O LYS B 66 -5.514 -13.430 -38.958 1.00 33.59 O +ATOM 3186 CB LYS B 66 -7.892 -11.666 -39.649 1.00102.81 C +ATOM 3187 HB1 LYS B 66 -8.336 -10.678 -39.527 1.00 0.00 H +ATOM 3188 HB2 LYS B 66 -7.017 -11.593 -40.294 1.00 0.00 H +ATOM 3189 CG LYS B 66 -8.911 -12.574 -40.318 1.00102.81 C +ATOM 3190 HG1 LYS B 66 -8.388 -13.414 -40.776 1.00 0.00 H +ATOM 3191 HG2 LYS B 66 -9.602 -12.946 -39.562 1.00 0.00 H +ATOM 3192 CD LYS B 66 -9.704 -11.843 -41.392 1.00102.81 C +ATOM 3193 HD1 LYS B 66 -10.269 -11.034 -40.929 1.00 0.00 H +ATOM 3194 HD2 LYS B 66 -9.013 -11.429 -42.126 1.00 0.00 H +ATOM 3195 CE LYS B 66 -10.670 -12.786 -42.095 1.00102.81 C +ATOM 3196 HE1 LYS B 66 -11.317 -12.204 -42.751 1.00 0.00 H +ATOM 3197 HE2 LYS B 66 -11.277 -13.294 -41.345 1.00 0.00 H +ATOM 3198 NZ LYS B 66 -9.950 -13.809 -42.908 1.00102.81 N +ATOM 3199 HZ1 LYS B 66 -9.373 -13.333 -43.630 1.00 0.00 H +ATOM 3200 HZ2 LYS B 66 -9.335 -14.373 -42.287 1.00 0.00 H +ATOM 3201 HZ3 LYS B 66 -10.642 -14.432 -43.371 1.00 0.00 H +ATOM 3202 N VAL B 67 -7.121 -14.532 -37.817 1.00 36.04 N +ATOM 3203 H VAL B 67 -8.050 -14.476 -37.352 1.00 0.00 H +ATOM 3204 CA VAL B 67 -6.398 -15.797 -37.815 1.00 36.04 C +ATOM 3205 HA VAL B 67 -5.497 -15.645 -37.220 1.00 0.00 H +ATOM 3206 C VAL B 67 -6.011 -16.186 -39.218 1.00 36.04 C +ATOM 3207 O VAL B 67 -6.851 -16.215 -40.116 1.00 36.04 O +ATOM 3208 CB VAL B 67 -7.200 -16.939 -37.146 1.00 27.66 C +ATOM 3209 HB VAL B 67 -8.122 -17.096 -37.706 1.00 0.00 H +ATOM 3210 CG1 VAL B 67 -6.378 -18.232 -37.161 1.00 27.66 C +ATOM 3211 1HG1 VAL B 67 -6.153 -18.506 -38.192 1.00 0.00 H +ATOM 3212 2HG1 VAL B 67 -5.448 -18.076 -36.614 1.00 0.00 H +ATOM 3213 3HG1 VAL B 67 -6.950 -19.030 -36.688 1.00 0.00 H +ATOM 3214 CG2 VAL B 67 -7.556 -16.563 -35.705 1.00 27.66 C +ATOM 3215 1HG2 VAL B 67 -6.641 -16.391 -35.139 1.00 0.00 H +ATOM 3216 2HG2 VAL B 67 -8.160 -15.656 -35.706 1.00 0.00 H +ATOM 3217 3HG2 VAL B 67 -8.120 -17.376 -35.247 1.00 0.00 H +ATOM 3218 N GLY B 68 -4.721 -16.425 -39.406 1.00 38.72 N +ATOM 3219 H GLY B 68 -4.060 -16.344 -38.607 1.00 0.00 H +ATOM 3220 CA GLY B 68 -4.222 -16.798 -40.716 1.00 38.72 C +ATOM 3221 HA1 GLY B 68 -3.558 -17.656 -40.609 1.00 0.00 H +ATOM 3222 HA2 GLY B 68 -5.066 -17.070 -41.350 1.00 0.00 H +ATOM 3223 C GLY B 68 -3.457 -15.667 -41.378 1.00 38.72 C +ATOM 3224 O GLY B 68 -2.542 -15.905 -42.165 1.00 38.72 O +ATOM 3225 N GLU B 69 -3.848 -14.433 -41.072 1.00 34.23 N +ATOM 3226 H GLU B 69 -4.647 -14.303 -40.420 1.00 0.00 H +ATOM 3227 CA GLU B 69 -3.188 -13.262 -41.625 1.00 34.23 C +ATOM 3228 HA GLU B 69 -2.609 -13.569 -42.496 1.00 0.00 H +ATOM 3229 C GLU B 69 -2.248 -12.665 -40.587 1.00 34.23 C +ATOM 3230 O GLU B 69 -2.687 -12.186 -39.526 1.00 34.23 O +ATOM 3231 CB GLU B 69 -4.212 -12.217 -42.095 1.00109.07 C +ATOM 3232 HB1 GLU B 69 -4.867 -11.977 -41.257 1.00 0.00 H +ATOM 3233 HB2 GLU B 69 -3.672 -11.321 -42.400 1.00 0.00 H +ATOM 3234 CG GLU B 69 -5.084 -12.681 -43.273 1.00109.07 C +ATOM 3235 HG1 GLU B 69 -4.427 -13.047 -44.062 1.00 0.00 H +ATOM 3236 HG2 GLU B 69 -5.722 -13.494 -42.927 1.00 0.00 H +ATOM 3237 CD GLU B 69 -5.978 -11.588 -43.862 1.00109.07 C +ATOM 3238 OE1 GLU B 69 -5.963 -10.442 -43.362 1.00109.07 O +ATOM 3239 OE2 GLU B 69 -6.699 -11.879 -44.843 1.00109.07 O +ATOM 3240 N GLY B 70 -0.952 -12.734 -40.899 1.00 31.10 N +ATOM 3241 H GLY B 70 -0.678 -13.186 -41.795 1.00 0.00 H +ATOM 3242 CA GLY B 70 0.093 -12.203 -40.039 1.00 31.10 C +ATOM 3243 HA1 GLY B 70 0.142 -12.813 -39.137 1.00 0.00 H +ATOM 3244 HA2 GLY B 70 1.043 -12.265 -40.570 1.00 0.00 H +ATOM 3245 C GLY B 70 -0.139 -10.758 -39.633 1.00 31.10 C +ATOM 3246 O GLY B 70 -0.926 -10.047 -40.257 1.00 31.10 O +ATOM 3247 N PHE B 71 0.540 -10.335 -38.570 1.00 29.88 N +ATOM 3248 H PHE B 71 1.187 -10.997 -38.095 1.00 0.00 H +ATOM 3249 CA PHE B 71 0.414 -8.984 -38.045 1.00 29.88 C +ATOM 3250 HA PHE B 71 0.297 -8.313 -38.896 1.00 0.00 H +ATOM 3251 C PHE B 71 1.662 -8.567 -37.289 1.00 29.88 C +ATOM 3252 O PHE B 71 2.597 -9.353 -37.126 1.00 29.88 O +ATOM 3253 CB PHE B 71 -0.834 -8.847 -37.153 1.00 41.51 C +ATOM 3254 HB1 PHE B 71 -0.916 -7.805 -36.844 1.00 0.00 H +ATOM 3255 HB2 PHE B 71 -1.706 -9.118 -37.748 1.00 0.00 H +ATOM 3256 CG PHE B 71 -0.830 -9.714 -35.896 1.00 41.51 C +ATOM 3257 CD1 PHE B 71 -0.938 -11.092 -35.969 1.00 41.51 C +ATOM 3258 HD1 PHE B 71 -0.933 -11.582 -36.943 1.00 0.00 H +ATOM 3259 CD2 PHE B 71 -0.830 -9.128 -34.638 1.00 41.51 C +ATOM 3260 HD2 PHE B 71 -0.738 -8.045 -34.552 1.00 0.00 H +ATOM 3261 CE1 PHE B 71 -1.053 -11.858 -34.816 1.00 41.51 C +ATOM 3262 HE1 PHE B 71 -1.140 -12.942 -34.889 1.00 0.00 H +ATOM 3263 CE2 PHE B 71 -0.945 -9.891 -33.492 1.00 41.51 C +ATOM 3264 HE2 PHE B 71 -0.946 -9.408 -32.515 1.00 0.00 H +ATOM 3265 CZ PHE B 71 -1.057 -11.249 -33.581 1.00 41.51 C +ATOM 3266 HZ PHE B 71 -1.149 -11.850 -32.676 1.00 0.00 H +ATOM 3267 N GLU B 72 1.722 -7.298 -36.914 1.00 53.79 N +ATOM 3268 H GLU B 72 0.942 -6.653 -37.153 1.00 0.00 H +ATOM 3269 CA GLU B 72 2.864 -6.799 -36.174 1.00 53.79 C +ATOM 3270 HA GLU B 72 3.649 -7.554 -36.151 1.00 0.00 H +ATOM 3271 C GLU B 72 2.403 -6.483 -34.768 1.00 53.79 C +ATOM 3272 O GLU B 72 1.430 -5.756 -34.558 1.00 53.79 O +ATOM 3273 CB GLU B 72 3.467 -5.563 -36.846 1.00129.48 C +ATOM 3274 HB1 GLU B 72 2.667 -4.844 -37.023 1.00 0.00 H +ATOM 3275 HB2 GLU B 72 4.202 -5.128 -36.168 1.00 0.00 H +ATOM 3276 CG GLU B 72 4.155 -5.854 -38.178 1.00129.48 C +ATOM 3277 HG1 GLU B 72 4.904 -6.630 -38.021 1.00 0.00 H +ATOM 3278 HG2 GLU B 72 3.407 -6.211 -38.886 1.00 0.00 H +ATOM 3279 CD GLU B 72 4.839 -4.634 -38.770 1.00129.48 C +ATOM 3280 OE1 GLU B 72 4.149 -3.821 -39.417 1.00129.48 O +ATOM 3281 OE2 GLU B 72 6.067 -4.488 -38.591 1.00129.48 O +ATOM 3282 N GLU B 73 3.082 -7.088 -33.811 1.00 57.92 N +ATOM 3283 H GLU B 73 3.869 -7.716 -34.072 1.00 0.00 H +ATOM 3284 CA GLU B 73 2.766 -6.906 -32.409 1.00 57.92 C +ATOM 3285 HA GLU B 73 2.234 -5.972 -32.230 1.00 0.00 H +ATOM 3286 C GLU B 73 4.098 -6.933 -31.665 1.00 57.92 C +ATOM 3287 O GLU B 73 5.162 -6.932 -32.296 1.00 57.92 O +ATOM 3288 CB GLU B 73 1.880 -8.059 -31.937 1.00 27.57 C +ATOM 3289 HB1 GLU B 73 1.630 -7.900 -30.888 1.00 0.00 H +ATOM 3290 HB2 GLU B 73 0.966 -8.062 -32.531 1.00 0.00 H +ATOM 3291 CG GLU B 73 2.562 -9.424 -32.078 1.00 27.57 C +ATOM 3292 HG1 GLU B 73 2.564 -9.701 -33.132 1.00 0.00 H +ATOM 3293 HG2 GLU B 73 3.590 -9.334 -31.725 1.00 0.00 H +ATOM 3294 CD GLU B 73 1.881 -10.525 -31.294 1.00 27.57 C +ATOM 3295 OE1 GLU B 73 0.996 -10.235 -30.455 1.00 27.57 O +ATOM 3296 OE2 GLU B 73 2.249 -11.693 -31.517 1.00 27.57 O +ATOM 3297 N GLU B 74 4.047 -6.974 -30.333 1.00 39.25 N +ATOM 3298 H GLU B 74 3.121 -6.982 -29.859 1.00 0.00 H +ATOM 3299 CA GLU B 74 5.262 -7.008 -29.526 1.00 39.25 C +ATOM 3300 HA GLU B 74 6.085 -6.973 -30.240 1.00 0.00 H +ATOM 3301 C GLU B 74 5.446 -8.276 -28.714 1.00 39.25 C +ATOM 3302 O GLU B 74 4.482 -8.811 -28.159 1.00 39.25 O +ATOM 3303 CB GLU B 74 5.286 -5.818 -28.581 1.00 61.21 C +ATOM 3304 HB1 GLU B 74 4.388 -5.844 -27.964 1.00 0.00 H +ATOM 3305 HB2 GLU B 74 6.166 -5.897 -27.942 1.00 0.00 H +ATOM 3306 CG GLU B 74 5.334 -4.516 -29.298 1.00 61.21 C +ATOM 3307 HG1 GLU B 74 6.076 -4.578 -30.094 1.00 0.00 H +ATOM 3308 HG2 GLU B 74 4.354 -4.315 -29.731 1.00 0.00 H +ATOM 3309 CD GLU B 74 5.697 -3.399 -28.388 1.00 61.21 C +ATOM 3310 OE1 GLU B 74 4.777 -2.818 -27.786 1.00 61.21 O +ATOM 3311 OE2 GLU B 74 6.903 -3.112 -28.266 1.00 61.21 O +ATOM 3312 N THR B 75 6.686 -8.754 -28.649 1.00 38.60 N +ATOM 3313 H THR B 75 7.448 -8.285 -29.179 1.00 0.00 H +ATOM 3314 CA THR B 75 6.984 -9.929 -27.841 1.00 38.60 C +ATOM 3315 HA THR B 75 6.356 -10.776 -28.118 1.00 0.00 H +ATOM 3316 C THR B 75 6.759 -9.462 -26.389 1.00 38.60 C +ATOM 3317 O THR B 75 6.881 -8.260 -26.119 1.00 38.60 O +ATOM 3318 CB THR B 75 8.440 -10.413 -28.036 1.00 38.11 C +ATOM 3319 HB THR B 75 8.600 -11.275 -27.388 1.00 0.00 H +ATOM 3320 OG1 THR B 75 9.342 -9.360 -27.704 1.00 38.11 O +ATOM 3321 HG1 THR B 75 9.206 -9.096 -26.760 1.00 0.00 H +ATOM 3322 CG2 THR B 75 8.687 -10.815 -29.475 1.00 38.11 C +ATOM 3323 1HG2 THR B 75 8.516 -9.957 -30.125 1.00 0.00 H +ATOM 3324 2HG2 THR B 75 9.717 -11.156 -29.584 1.00 0.00 H +ATOM 3325 3HG2 THR B 75 8.005 -11.621 -29.748 1.00 0.00 H +ATOM 3326 N VAL B 76 6.440 -10.394 -25.477 1.00 27.71 N +ATOM 3327 H VAL B 76 6.397 -11.385 -25.789 1.00 0.00 H +ATOM 3328 CA VAL B 76 6.145 -10.103 -24.054 1.00 27.71 C +ATOM 3329 HA VAL B 76 5.140 -9.684 -24.106 1.00 0.00 H +ATOM 3330 C VAL B 76 7.017 -9.058 -23.386 1.00 27.71 C +ATOM 3331 O VAL B 76 6.524 -8.214 -22.637 1.00 27.71 O +ATOM 3332 CB VAL B 76 6.187 -11.371 -23.195 1.00 28.72 C +ATOM 3333 HB VAL B 76 7.166 -11.836 -23.312 1.00 0.00 H +ATOM 3334 CG1 VAL B 76 5.974 -11.034 -21.735 1.00 28.72 C +ATOM 3335 1HG1 VAL B 76 6.759 -10.355 -21.402 1.00 0.00 H +ATOM 3336 2HG1 VAL B 76 5.002 -10.556 -21.612 1.00 0.00 H +ATOM 3337 3HG1 VAL B 76 6.008 -11.949 -21.144 1.00 0.00 H +ATOM 3338 CG2 VAL B 76 5.121 -12.308 -23.639 1.00 28.72 C +ATOM 3339 1HG2 VAL B 76 4.149 -11.828 -23.531 1.00 0.00 H +ATOM 3340 2HG2 VAL B 76 5.283 -12.572 -24.684 1.00 0.00 H +ATOM 3341 3HG2 VAL B 76 5.153 -13.209 -23.027 1.00 0.00 H +ATOM 3342 N ASP B 77 8.313 -9.123 -23.670 1.00 30.12 N +ATOM 3343 H ASP B 77 8.660 -9.868 -24.307 1.00 0.00 H +ATOM 3344 CA ASP B 77 9.250 -8.175 -23.108 1.00 30.12 C +ATOM 3345 HA ASP B 77 8.857 -7.873 -22.137 1.00 0.00 H +ATOM 3346 C ASP B 77 9.379 -6.924 -23.952 1.00 30.12 C +ATOM 3347 O ASP B 77 10.449 -6.326 -24.007 1.00 30.12 O +ATOM 3348 CB ASP B 77 10.611 -8.824 -22.922 1.00 39.15 C +ATOM 3349 HB1 ASP B 77 11.268 -8.120 -22.412 1.00 0.00 H +ATOM 3350 HB2 ASP B 77 10.492 -9.717 -22.309 1.00 0.00 H +ATOM 3351 CG ASP B 77 11.238 -9.212 -24.219 1.00 39.15 C +ATOM 3352 OD1 ASP B 77 10.537 -9.802 -25.058 1.00 39.15 O +ATOM 3353 OD2 ASP B 77 12.439 -8.924 -24.395 1.00 39.15 O +ATOM 3354 N GLY B 78 8.296 -6.551 -24.629 1.00 31.98 N +ATOM 3355 H GLY B 78 7.440 -7.139 -24.570 1.00 0.00 H +ATOM 3356 CA GLY B 78 8.267 -5.350 -25.448 1.00 31.98 C +ATOM 3357 HA1 GLY B 78 7.230 -5.226 -25.758 1.00 0.00 H +ATOM 3358 HA2 GLY B 78 8.548 -4.531 -24.786 1.00 0.00 H +ATOM 3359 C GLY B 78 9.103 -5.173 -26.708 1.00 31.98 C +ATOM 3360 O GLY B 78 9.400 -4.036 -27.066 1.00 31.98 O +ATOM 3361 N ARG B 79 9.513 -6.253 -27.367 1.00 42.44 N +ATOM 3362 H ARG B 79 9.289 -7.202 -27.005 1.00 0.00 H +ATOM 3363 CA ARG B 79 10.282 -6.101 -28.606 1.00 42.44 C +ATOM 3364 HA ARG B 79 10.945 -5.240 -28.519 1.00 0.00 H +ATOM 3365 C ARG B 79 9.269 -5.950 -29.731 1.00 42.44 C +ATOM 3366 O ARG B 79 8.060 -5.917 -29.479 1.00 42.44 O +ATOM 3367 CB ARG B 79 11.153 -7.319 -28.891 1.00 84.04 C +ATOM 3368 HB1 ARG B 79 10.504 -8.193 -28.948 1.00 0.00 H +ATOM 3369 HB2 ARG B 79 11.642 -7.168 -29.853 1.00 0.00 H +ATOM 3370 CG ARG B 79 12.215 -7.593 -27.866 1.00 84.04 C +ATOM 3371 HG1 ARG B 79 12.985 -6.823 -27.922 1.00 0.00 H +ATOM 3372 HG2 ARG B 79 11.772 -7.590 -26.870 1.00 0.00 H +ATOM 3373 CD ARG B 79 12.830 -8.946 -28.143 1.00 84.04 C +ATOM 3374 HD1 ARG B 79 13.546 -8.842 -28.958 1.00 0.00 H +ATOM 3375 HD2 ARG B 79 12.038 -9.633 -28.442 1.00 0.00 H +ATOM 3376 NE ARG B 79 13.520 -9.507 -26.985 1.00 84.04 N +ATOM 3377 HE ARG B 79 14.068 -8.858 -26.385 1.00 0.00 H +ATOM 3378 CZ ARG B 79 13.494 -10.797 -26.645 1.00 84.04 C +ATOM 3379 NH1 ARG B 79 12.809 -11.677 -27.372 1.00 84.04 N +ATOM 3380 1HH1 ARG B 79 12.287 -11.361 -28.214 1.00 0.00 H +ATOM 3381 2HH1 ARG B 79 12.796 -12.680 -27.098 1.00 0.00 H +ATOM 3382 NH2 ARG B 79 14.157 -11.204 -25.570 1.00 84.04 N +ATOM 3383 1HH2 ARG B 79 14.692 -10.519 -24.999 1.00 0.00 H +ATOM 3384 2HH2 ARG B 79 14.141 -12.208 -25.299 1.00 0.00 H +ATOM 3385 N LYS B 80 9.759 -5.831 -30.963 1.00 56.41 N +ATOM 3386 H LYS B 80 10.790 -5.832 -31.100 1.00 0.00 H +ATOM 3387 CA LYS B 80 8.885 -5.699 -32.129 1.00 56.41 C +ATOM 3388 HA LYS B 80 7.855 -5.585 -31.790 1.00 0.00 H +ATOM 3389 C LYS B 80 9.023 -6.948 -32.982 1.00 56.41 C +ATOM 3390 O LYS B 80 10.132 -7.405 -33.253 1.00 56.41 O +ATOM 3391 CB LYS B 80 9.236 -4.457 -32.952 1.00147.23 C +ATOM 3392 HB1 LYS B 80 10.303 -4.265 -32.837 1.00 0.00 H +ATOM 3393 HB2 LYS B 80 9.017 -4.671 -33.998 1.00 0.00 H +ATOM 3394 CG LYS B 80 8.479 -3.185 -32.558 1.00147.23 C +ATOM 3395 HG1 LYS B 80 8.708 -2.406 -33.286 1.00 0.00 H +ATOM 3396 HG2 LYS B 80 7.410 -3.398 -32.579 1.00 0.00 H +ATOM 3397 CD LYS B 80 8.845 -2.671 -31.166 1.00147.23 C +ATOM 3398 HD1 LYS B 80 8.272 -1.767 -30.962 1.00 0.00 H +ATOM 3399 HD2 LYS B 80 8.592 -3.434 -30.430 1.00 0.00 H +ATOM 3400 CE LYS B 80 10.329 -2.350 -31.052 1.00147.23 C +ATOM 3401 HE1 LYS B 80 10.596 -1.643 -31.837 1.00 0.00 H +ATOM 3402 HE2 LYS B 80 10.898 -3.270 -31.185 1.00 0.00 H +ATOM 3403 NZ LYS B 80 10.681 -1.756 -29.734 1.00147.23 N +ATOM 3404 HZ1 LYS B 80 10.149 -0.872 -29.600 1.00 0.00 H +ATOM 3405 HZ2 LYS B 80 10.438 -2.426 -28.977 1.00 0.00 H +ATOM 3406 HZ3 LYS B 80 11.701 -1.556 -29.707 1.00 0.00 H +ATOM 3407 N CYS B 81 7.893 -7.507 -33.392 1.00 50.67 N +ATOM 3408 H CYS B 81 6.985 -7.074 -33.130 1.00 0.00 H +ATOM 3409 CA CYS B 81 7.901 -8.714 -34.201 1.00 50.67 C +ATOM 3410 HA CYS B 81 8.792 -8.683 -34.828 1.00 0.00 H +ATOM 3411 C CYS B 81 6.680 -8.801 -35.112 1.00 50.67 C +ATOM 3412 O CYS B 81 5.730 -8.021 -34.978 1.00 50.67 O +ATOM 3413 CB CYS B 81 7.922 -9.937 -33.288 1.00 29.66 C +ATOM 3414 HB1 CYS B 81 8.728 -9.815 -32.564 1.00 0.00 H +ATOM 3415 HB2 CYS B 81 8.113 -10.821 -33.897 1.00 0.00 H +ATOM 3416 SG CYS B 81 6.374 -10.182 -32.389 1.00 29.66 S +ATOM 3417 HG CYS B 81 6.122 -9.077 -31.601 1.00 0.00 H +ATOM 3418 N ARG B 82 6.743 -9.708 -36.082 1.00 46.87 N +ATOM 3419 H ARG B 82 7.613 -10.264 -36.204 1.00 0.00 H +ATOM 3420 CA ARG B 82 5.621 -9.937 -36.974 1.00 46.87 C +ATOM 3421 HA ARG B 82 4.817 -9.217 -36.822 1.00 0.00 H +ATOM 3422 C ARG B 82 5.239 -11.370 -36.669 1.00 46.87 C +ATOM 3423 O ARG B 82 6.074 -12.271 -36.759 1.00 46.87 O +ATOM 3424 CB ARG B 82 6.009 -9.793 -38.440 1.00137.45 C +ATOM 3425 HB1 ARG B 82 6.451 -8.808 -38.593 1.00 0.00 H +ATOM 3426 HB2 ARG B 82 6.741 -10.561 -38.689 1.00 0.00 H +ATOM 3427 CG ARG B 82 4.810 -9.942 -39.356 1.00137.45 C +ATOM 3428 HG1 ARG B 82 4.332 -10.900 -39.154 1.00 0.00 H +ATOM 3429 HG2 ARG B 82 4.107 -9.135 -39.147 1.00 0.00 H +ATOM 3430 CD ARG B 82 5.191 -9.888 -40.813 1.00137.45 C +ATOM 3431 HD1 ARG B 82 5.983 -10.613 -41.000 1.00 0.00 H +ATOM 3432 HD2 ARG B 82 5.553 -8.887 -41.049 1.00 0.00 H +ATOM 3433 NE ARG B 82 4.051 -10.197 -41.672 1.00137.45 N +ATOM 3434 HE ARG B 82 3.661 -9.429 -42.254 1.00 0.00 H +ATOM 3435 CZ ARG B 82 3.478 -11.394 -41.760 1.00137.45 C +ATOM 3436 NH1 ARG B 82 3.927 -12.414 -41.036 1.00137.45 N +ATOM 3437 1HH1 ARG B 82 4.734 -12.280 -40.393 1.00 0.00 H +ATOM 3438 2HH1 ARG B 82 3.472 -13.346 -41.112 1.00 0.00 H +ATOM 3439 NH2 ARG B 82 2.467 -11.581 -42.598 1.00137.45 N +ATOM 3440 1HH2 ARG B 82 2.125 -10.793 -43.184 1.00 0.00 H +ATOM 3441 2HH2 ARG B 82 2.017 -12.516 -42.669 1.00 0.00 H +ATOM 3442 N SER B 83 3.990 -11.575 -36.277 1.00 41.81 N +ATOM 3443 H SER B 83 3.331 -10.771 -36.232 1.00 0.00 H +ATOM 3444 CA SER B 83 3.524 -12.898 -35.910 1.00 41.81 C +ATOM 3445 HA SER B 83 4.368 -13.579 -36.021 1.00 0.00 H +ATOM 3446 C SER B 83 2.438 -13.447 -36.824 1.00 41.81 C +ATOM 3447 O SER B 83 1.639 -12.685 -37.352 1.00 41.81 O +ATOM 3448 CB SER B 83 3.035 -12.862 -34.464 1.00 60.25 C +ATOM 3449 HB1 SER B 83 3.895 -12.810 -33.796 1.00 0.00 H +ATOM 3450 HB2 SER B 83 2.468 -13.769 -34.255 1.00 0.00 H +ATOM 3451 OG SER B 83 2.209 -11.737 -34.246 1.00 60.25 O +ATOM 3452 HG SER B 83 1.903 -11.731 -33.305 1.00 0.00 H +ATOM 3453 N LEU B 84 2.386 -14.773 -36.968 1.00 50.09 N +ATOM 3454 H LEU B 84 3.069 -15.358 -36.447 1.00 0.00 H +ATOM 3455 CA LEU B 84 1.406 -15.437 -37.830 1.00 50.09 C +ATOM 3456 HA LEU B 84 0.744 -14.666 -38.224 1.00 0.00 H +ATOM 3457 C LEU B 84 0.530 -16.436 -37.061 1.00 50.09 C +ATOM 3458 O LEU B 84 0.930 -17.579 -36.816 1.00 50.09 O +ATOM 3459 CB LEU B 84 2.125 -16.147 -38.985 1.00 32.91 C +ATOM 3460 HB1 LEU B 84 2.636 -15.383 -39.571 1.00 0.00 H +ATOM 3461 HB2 LEU B 84 2.862 -16.820 -38.546 1.00 0.00 H +ATOM 3462 CG LEU B 84 1.270 -16.971 -39.952 1.00 32.91 C +ATOM 3463 HG LEU B 84 0.619 -17.630 -39.377 1.00 0.00 H +ATOM 3464 CD1 LEU B 84 0.395 -16.067 -40.798 1.00 32.91 C +ATOM 3465 1HD1 LEU B 84 -0.264 -15.490 -40.149 1.00 0.00 H +ATOM 3466 2HD1 LEU B 84 1.025 -15.389 -41.374 1.00 0.00 H +ATOM 3467 3HD1 LEU B 84 -0.203 -16.674 -41.477 1.00 0.00 H +ATOM 3468 CD2 LEU B 84 2.166 -17.792 -40.829 1.00 32.91 C +ATOM 3469 1HD2 LEU B 84 2.823 -17.132 -41.394 1.00 0.00 H +ATOM 3470 2HD2 LEU B 84 2.765 -18.460 -40.210 1.00 0.00 H +ATOM 3471 3HD2 LEU B 84 1.559 -18.379 -41.518 1.00 0.00 H +ATOM 3472 N PRO B 85 -0.694 -16.018 -36.701 1.00 34.48 N +ATOM 3473 CA PRO B 85 -1.661 -16.839 -35.961 1.00 34.48 C +ATOM 3474 HA PRO B 85 -1.211 -17.424 -35.159 1.00 0.00 H +ATOM 3475 C PRO B 85 -2.324 -17.862 -36.869 1.00 34.48 C +ATOM 3476 O PRO B 85 -2.720 -17.539 -37.984 1.00 34.48 O +ATOM 3477 CB PRO B 85 -2.659 -15.808 -35.467 1.00 25.61 C +ATOM 3478 HB1 PRO B 85 -3.641 -16.254 -35.311 1.00 0.00 H +ATOM 3479 HB2 PRO B 85 -2.321 -15.345 -34.540 1.00 0.00 H +ATOM 3480 CG PRO B 85 -2.687 -14.809 -36.596 1.00 25.61 C +ATOM 3481 HG1 PRO B 85 -3.291 -15.177 -37.425 1.00 0.00 H +ATOM 3482 HG2 PRO B 85 -3.082 -13.851 -36.258 1.00 0.00 H +ATOM 3483 CD PRO B 85 -1.244 -14.681 -36.999 1.00 25.61 C +ATOM 3484 HD1 PRO B 85 -0.741 -13.911 -36.414 1.00 0.00 H +ATOM 3485 HD2 PRO B 85 -1.153 -14.447 -38.060 1.00 0.00 H +ATOM 3486 N THR B 86 -2.457 -19.093 -36.381 1.00 33.06 N +ATOM 3487 H THR B 86 -2.125 -19.292 -35.416 1.00 0.00 H +ATOM 3488 CA THR B 86 -3.054 -20.171 -37.160 1.00 33.06 C +ATOM 3489 HA THR B 86 -3.668 -19.716 -37.938 1.00 0.00 H +ATOM 3490 C THR B 86 -3.889 -21.062 -36.249 1.00 33.06 C +ATOM 3491 O THR B 86 -3.521 -21.269 -35.104 1.00 33.06 O +ATOM 3492 CB THR B 86 -1.956 -21.065 -37.803 1.00 53.02 C +ATOM 3493 HB THR B 86 -2.353 -21.450 -38.743 1.00 0.00 H +ATOM 3494 OG1 THR B 86 -1.622 -22.149 -36.924 1.00 53.02 O +ATOM 3495 HG1 THR B 86 -2.429 -22.697 -36.756 1.00 0.00 H +ATOM 3496 CG2 THR B 86 -0.687 -20.260 -38.078 1.00 53.02 C +ATOM 3497 1HG2 THR B 86 -0.294 -19.872 -37.138 1.00 0.00 H +ATOM 3498 2HG2 THR B 86 0.057 -20.905 -38.546 1.00 0.00 H +ATOM 3499 3HG2 THR B 86 -0.922 -19.431 -38.745 1.00 0.00 H +ATOM 3500 N TRP B 87 -5.017 -21.576 -36.734 1.00 37.17 N +ATOM 3501 H TRP B 87 -5.327 -21.336 -37.697 1.00 0.00 H +ATOM 3502 CA TRP B 87 -5.816 -22.476 -35.913 1.00 37.17 C +ATOM 3503 HA TRP B 87 -5.986 -22.041 -34.928 1.00 0.00 H +ATOM 3504 C TRP B 87 -5.035 -23.779 -35.872 1.00 37.17 C +ATOM 3505 O TRP B 87 -4.708 -24.332 -36.918 1.00 37.17 O +ATOM 3506 CB TRP B 87 -7.195 -22.741 -36.524 1.00 44.10 C +ATOM 3507 HB1 TRP B 87 -7.056 -23.045 -37.562 1.00 0.00 H +ATOM 3508 HB2 TRP B 87 -7.664 -23.553 -35.969 1.00 0.00 H +ATOM 3509 CG TRP B 87 -8.116 -21.563 -36.500 1.00 44.10 C +ATOM 3510 CD1 TRP B 87 -8.453 -20.776 -37.555 1.00 44.10 C +ATOM 3511 HD1 TRP B 87 -8.093 -20.915 -38.575 1.00 0.00 H +ATOM 3512 CD2 TRP B 87 -8.813 -21.025 -35.365 1.00 44.10 C +ATOM 3513 NE1 TRP B 87 -9.312 -19.779 -37.155 1.00 44.10 N +ATOM 3514 HE1 TRP B 87 -9.718 -19.047 -37.772 1.00 0.00 H +ATOM 3515 CE2 TRP B 87 -9.546 -19.907 -35.814 1.00 44.10 C +ATOM 3516 CE3 TRP B 87 -8.882 -21.375 -34.014 1.00 44.10 C +ATOM 3517 HE3 TRP B 87 -8.328 -22.232 -33.631 1.00 0.00 H +ATOM 3518 CZ2 TRP B 87 -10.335 -19.139 -34.971 1.00 44.10 C +ATOM 3519 HZ2 TRP B 87 -10.894 -18.280 -35.343 1.00 0.00 H +ATOM 3520 CZ3 TRP B 87 -9.668 -20.610 -33.175 1.00 44.10 C +ATOM 3521 HZ3 TRP B 87 -9.734 -20.871 -32.119 1.00 0.00 H +ATOM 3522 CH2 TRP B 87 -10.383 -19.503 -33.658 1.00 44.10 C +ATOM 3523 HH2 TRP B 87 -10.991 -18.920 -32.967 1.00 0.00 H +ATOM 3524 N GLU B 88 -4.612 -24.187 -34.679 1.00 32.74 N +ATOM 3525 H GLU B 88 -4.797 -23.599 -33.841 1.00 0.00 H +ATOM 3526 CA GLU B 88 -3.894 -25.443 -34.529 1.00 32.74 C +ATOM 3527 HA GLU B 88 -3.215 -25.610 -35.365 1.00 0.00 H +ATOM 3528 C GLU B 88 -4.974 -26.504 -34.421 1.00 32.74 C +ATOM 3529 O GLU B 88 -4.806 -27.616 -34.907 1.00 32.74 O +ATOM 3530 CB GLU B 88 -3.045 -25.451 -33.266 1.00 60.00 C +ATOM 3531 HB1 GLU B 88 -2.388 -24.581 -33.284 1.00 0.00 H +ATOM 3532 HB2 GLU B 88 -3.707 -25.387 -32.402 1.00 0.00 H +ATOM 3533 CG GLU B 88 -2.192 -26.698 -33.130 1.00 60.00 C +ATOM 3534 HG1 GLU B 88 -2.786 -27.560 -33.435 1.00 0.00 H +ATOM 3535 HG2 GLU B 88 -1.329 -26.602 -33.789 1.00 0.00 H +ATOM 3536 CD GLU B 88 -1.695 -26.929 -31.711 1.00 60.00 C +ATOM 3537 OE1 GLU B 88 -0.719 -26.265 -31.290 1.00 60.00 O +ATOM 3538 OE2 GLU B 88 -2.280 -27.785 -31.013 1.00 60.00 O +ATOM 3539 N ASN B 89 -6.077 -26.136 -33.771 1.00 20.75 N +ATOM 3540 H ASN B 89 -6.114 -25.170 -33.387 1.00 0.00 H +ATOM 3541 CA ASN B 89 -7.237 -26.998 -33.562 1.00 20.75 C +ATOM 3542 HA ASN B 89 -7.228 -27.794 -34.307 1.00 0.00 H +ATOM 3543 C ASN B 89 -8.466 -26.107 -33.643 1.00 20.75 C +ATOM 3544 O ASN B 89 -8.358 -24.887 -33.794 1.00 20.75 O +ATOM 3545 CB ASN B 89 -7.229 -27.630 -32.173 1.00 65.09 C +ATOM 3546 HB1 ASN B 89 -7.203 -26.834 -31.429 1.00 0.00 H +ATOM 3547 HB2 ASN B 89 -8.143 -28.211 -32.050 1.00 0.00 H +ATOM 3548 CG ASN B 89 -6.051 -28.537 -31.945 1.00 65.09 C +ATOM 3549 OD1 ASN B 89 -5.384 -28.966 -32.884 1.00 65.09 O +ATOM 3550 ND2 ASN B 89 -5.791 -28.851 -30.682 1.00 65.09 N +ATOM 3551 1HD2 ASN B 89 -4.997 -29.483 -30.456 1.00 0.00 H +ATOM 3552 2HD2 ASN B 89 -6.382 -28.465 -29.918 1.00 0.00 H +ATOM 3553 N GLU B 90 -9.630 -26.711 -33.444 1.00 36.45 N +ATOM 3554 H GLU B 90 -9.637 -27.731 -33.242 1.00 0.00 H +ATOM 3555 CA GLU B 90 -10.895 -26.000 -33.498 1.00 36.45 C +ATOM 3556 HA GLU B 90 -11.006 -25.590 -34.502 1.00 0.00 H +ATOM 3557 C GLU B 90 -10.947 -24.805 -32.541 1.00 36.45 C +ATOM 3558 O GLU B 90 -11.459 -23.749 -32.899 1.00 36.45 O +ATOM 3559 CB GLU B 90 -12.031 -26.981 -33.198 1.00128.02 C +ATOM 3560 HB1 GLU B 90 -11.912 -27.846 -33.851 1.00 0.00 H +ATOM 3561 HB2 GLU B 90 -11.940 -27.296 -32.159 1.00 0.00 H +ATOM 3562 CG GLU B 90 -13.425 -26.429 -33.400 1.00128.02 C +ATOM 3563 HG1 GLU B 90 -13.609 -25.658 -32.652 1.00 0.00 H +ATOM 3564 HG2 GLU B 90 -13.487 -25.989 -34.396 1.00 0.00 H +ATOM 3565 CD GLU B 90 -14.492 -27.499 -33.271 1.00128.02 C +ATOM 3566 OE1 GLU B 90 -14.356 -28.376 -32.389 1.00128.02 O +ATOM 3567 OE2 GLU B 90 -15.465 -27.466 -34.057 1.00128.02 O +ATOM 3568 N ASN B 91 -10.380 -24.968 -31.345 1.00 39.12 N +ATOM 3569 H ASN B 91 -9.924 -25.876 -31.125 1.00 0.00 H +ATOM 3570 CA ASN B 91 -10.378 -23.910 -30.331 1.00 39.12 C +ATOM 3571 HA ASN B 91 -10.694 -23.009 -30.857 1.00 0.00 H +ATOM 3572 C ASN B 91 -9.004 -23.600 -29.751 1.00 39.12 C +ATOM 3573 O ASN B 91 -8.850 -23.374 -28.554 1.00 39.12 O +ATOM 3574 CB ASN B 91 -11.373 -24.228 -29.201 1.00 86.77 C +ATOM 3575 HB1 ASN B 91 -11.036 -23.730 -28.292 1.00 0.00 H +ATOM 3576 HB2 ASN B 91 -12.353 -23.843 -29.483 1.00 0.00 H +ATOM 3577 CG ASN B 91 -11.501 -25.715 -28.918 1.00 86.77 C +ATOM 3578 OD1 ASN B 91 -12.610 -26.255 -28.929 1.00 86.77 O +ATOM 3579 ND2 ASN B 91 -10.377 -26.380 -28.650 1.00 86.77 N +ATOM 3580 1HD2 ASN B 91 -10.413 -27.398 -28.438 1.00 0.00 H +ATOM 3581 2HD2 ASN B 91 -9.464 -25.881 -28.653 1.00 0.00 H +ATOM 3582 N LYS B 92 -8.007 -23.575 -30.616 1.00 41.48 N +ATOM 3583 H LYS B 92 -8.197 -23.772 -31.619 1.00 0.00 H +ATOM 3584 CA LYS B 92 -6.658 -23.279 -30.195 1.00 41.48 C +ATOM 3585 HA LYS B 92 -6.703 -22.605 -29.340 1.00 0.00 H +ATOM 3586 C LYS B 92 -5.897 -22.596 -31.324 1.00 41.48 C +ATOM 3587 O LYS B 92 -5.801 -23.127 -32.435 1.00 41.48 O +ATOM 3588 CB LYS B 92 -5.935 -24.549 -29.762 1.00 17.35 C +ATOM 3589 HB1 LYS B 92 -6.430 -24.950 -28.877 1.00 0.00 H +ATOM 3590 HB2 LYS B 92 -5.992 -25.278 -30.570 1.00 0.00 H +ATOM 3591 CG LYS B 92 -4.479 -24.299 -29.434 1.00 17.35 C +ATOM 3592 HG1 LYS B 92 -3.972 -23.952 -30.334 1.00 0.00 H +ATOM 3593 HG2 LYS B 92 -4.421 -23.529 -28.665 1.00 0.00 H +ATOM 3594 CD LYS B 92 -3.786 -25.529 -28.936 1.00 17.35 C +ATOM 3595 HD1 LYS B 92 -4.268 -25.868 -28.019 1.00 0.00 H +ATOM 3596 HD2 LYS B 92 -3.855 -26.312 -29.691 1.00 0.00 H +ATOM 3597 CE LYS B 92 -2.337 -25.234 -28.656 1.00 17.35 C +ATOM 3598 HE1 LYS B 92 -2.262 -24.543 -27.817 1.00 0.00 H +ATOM 3599 HE2 LYS B 92 -1.881 -24.784 -29.538 1.00 0.00 H +ATOM 3600 NZ LYS B 92 -1.628 -26.501 -28.321 1.00 17.35 N +ATOM 3601 HZ1 LYS B 92 -2.064 -26.929 -27.479 1.00 0.00 H +ATOM 3602 HZ2 LYS B 92 -1.700 -27.159 -29.123 1.00 0.00 H +ATOM 3603 HZ3 LYS B 92 -0.627 -26.296 -28.128 1.00 0.00 H +ATOM 3604 N ILE B 93 -5.364 -21.417 -31.014 1.00 38.24 N +ATOM 3605 H ILE B 93 -5.495 -21.060 -30.046 1.00 0.00 H +ATOM 3606 CA ILE B 93 -4.609 -20.597 -31.949 1.00 38.24 C +ATOM 3607 HA ILE B 93 -4.818 -20.941 -32.962 1.00 0.00 H +ATOM 3608 C ILE B 93 -3.131 -20.707 -31.609 1.00 38.24 C +ATOM 3609 O ILE B 93 -2.757 -20.619 -30.451 1.00 38.24 O +ATOM 3610 CB ILE B 93 -5.005 -19.102 -31.800 1.00 31.56 C +ATOM 3611 HB ILE B 93 -4.607 -18.740 -30.852 1.00 0.00 H +ATOM 3612 CG1 ILE B 93 -6.524 -18.949 -31.782 1.00 31.56 C +ATOM 3613 1HG1 ILE B 93 -6.909 -19.232 -32.762 1.00 0.00 H +ATOM 3614 2HG1 ILE B 93 -6.928 -19.623 -31.026 1.00 0.00 H +ATOM 3615 CG2 ILE B 93 -4.405 -18.269 -32.922 1.00 31.56 C +ATOM 3616 1HG2 ILE B 93 -3.318 -18.350 -32.892 1.00 0.00 H +ATOM 3617 2HG2 ILE B 93 -4.771 -18.636 -33.881 1.00 0.00 H +ATOM 3618 3HG2 ILE B 93 -4.697 -17.227 -32.795 1.00 0.00 H +ATOM 3619 CD1 ILE B 93 -6.994 -17.554 -31.473 1.00 31.56 C +ATOM 3620 1HD1 ILE B 93 -6.628 -17.258 -30.490 1.00 0.00 H +ATOM 3621 2HD1 ILE B 93 -6.609 -16.867 -32.227 1.00 0.00 H +ATOM 3622 3HD1 ILE B 93 -8.084 -17.529 -31.479 1.00 0.00 H +ATOM 3623 N HIS B 94 -2.297 -20.958 -32.604 1.00 37.72 N +ATOM 3624 H HIS B 94 -2.672 -21.113 -33.561 1.00 0.00 H +ATOM 3625 CA HIS B 94 -0.871 -21.020 -32.379 1.00 37.72 C +ATOM 3626 HA HIS B 94 -0.626 -21.013 -31.317 1.00 0.00 H +ATOM 3627 C HIS B 94 -0.320 -19.821 -33.123 1.00 37.72 C +ATOM 3628 O HIS B 94 -0.590 -19.654 -34.311 1.00 37.72 O +ATOM 3629 CB HIS B 94 -0.284 -22.296 -32.954 1.00 37.16 C +ATOM 3630 HB1 HIS B 94 -0.729 -23.146 -32.436 1.00 0.00 H +ATOM 3631 HB2 HIS B 94 -0.535 -22.346 -34.014 1.00 0.00 H +ATOM 3632 CG HIS B 94 1.202 -22.380 -32.814 1.00 37.16 C +ATOM 3633 ND1 HIS B 94 1.816 -23.176 -31.869 1.00 37.16 N +ATOM 3634 CD2 HIS B 94 2.200 -21.740 -33.472 1.00 37.16 C +ATOM 3635 HD2 HIS B 94 2.084 -21.030 -34.291 1.00 0.00 H +ATOM 3636 CE1 HIS B 94 3.127 -23.022 -31.949 1.00 37.16 C +ATOM 3637 HE1 HIS B 94 3.868 -23.524 -31.327 1.00 0.00 H +ATOM 3638 NE2 HIS B 94 3.385 -22.155 -32.913 1.00 37.16 N +ATOM 3639 N CYS B 95 0.477 -19.001 -32.448 1.00 28.02 N +ATOM 3640 H CYS B 95 0.716 -19.217 -31.459 1.00 0.00 H +ATOM 3641 CA CYS B 95 1.021 -17.805 -33.073 1.00 28.02 C +ATOM 3642 HA CYS B 95 0.740 -17.828 -34.126 1.00 0.00 H +ATOM 3643 C CYS B 95 2.530 -17.765 -33.013 1.00 28.02 C +ATOM 3644 O CYS B 95 3.111 -17.670 -31.938 1.00 28.02 O +ATOM 3645 CB CYS B 95 0.437 -16.565 -32.412 1.00 33.29 C +ATOM 3646 HB1 CYS B 95 0.748 -16.564 -31.367 1.00 0.00 H +ATOM 3647 HB2 CYS B 95 -0.649 -16.636 -32.466 1.00 0.00 H +ATOM 3648 SG CYS B 95 0.926 -14.989 -33.137 1.00 33.29 S +ATOM 3649 HG CYS B 95 0.326 -13.959 -32.442 1.00 0.00 H +ATOM 3650 N THR B 96 3.150 -17.876 -34.182 1.00 40.85 N +ATOM 3651 H THR B 96 2.571 -17.980 -35.040 1.00 0.00 H +ATOM 3652 CA THR B 96 4.596 -17.859 -34.324 1.00 40.85 C +ATOM 3653 HA THR B 96 5.044 -18.393 -33.486 1.00 0.00 H +ATOM 3654 C THR B 96 5.051 -16.424 -34.377 1.00 40.85 C +ATOM 3655 O THR B 96 4.426 -15.618 -35.044 1.00 40.85 O +ATOM 3656 CB THR B 96 4.998 -18.513 -35.628 1.00 59.09 C +ATOM 3657 HB THR B 96 4.433 -18.056 -36.440 1.00 0.00 H +ATOM 3658 OG1 THR B 96 4.711 -19.910 -35.555 1.00 59.09 O +ATOM 3659 HG1 THR B 96 4.972 -20.344 -36.406 1.00 0.00 H +ATOM 3660 CG2 THR B 96 6.472 -18.306 -35.908 1.00 59.09 C +ATOM 3661 1HG2 THR B 96 7.059 -18.754 -35.106 1.00 0.00 H +ATOM 3662 2HG2 THR B 96 6.730 -18.778 -36.856 1.00 0.00 H +ATOM 3663 3HG2 THR B 96 6.684 -17.238 -35.962 1.00 0.00 H +ATOM 3664 N GLN B 97 6.155 -16.104 -33.715 1.00 40.11 N +ATOM 3665 H GLN B 97 6.672 -16.835 -33.186 1.00 0.00 H +ATOM 3666 CA GLN B 97 6.646 -14.737 -33.725 1.00 40.11 C +ATOM 3667 HA GLN B 97 6.011 -14.205 -34.434 1.00 0.00 H +ATOM 3668 C GLN B 97 8.094 -14.622 -34.178 1.00 40.11 C +ATOM 3669 O GLN B 97 8.937 -15.432 -33.783 1.00 40.11 O +ATOM 3670 CB GLN B 97 6.566 -14.134 -32.329 1.00 39.23 C +ATOM 3671 HB1 GLN B 97 7.214 -14.721 -31.679 1.00 0.00 H +ATOM 3672 HB2 GLN B 97 6.943 -13.113 -32.389 1.00 0.00 H +ATOM 3673 CG GLN B 97 5.211 -14.080 -31.689 1.00 39.23 C +ATOM 3674 HG1 GLN B 97 4.526 -13.544 -32.346 1.00 0.00 H +ATOM 3675 HG2 GLN B 97 4.846 -15.096 -31.538 1.00 0.00 H +ATOM 3676 CD GLN B 97 5.275 -13.370 -30.351 1.00 39.23 C +ATOM 3677 OE1 GLN B 97 6.312 -13.364 -29.688 1.00 39.23 O +ATOM 3678 NE2 GLN B 97 4.168 -12.767 -29.944 1.00 39.23 N +ATOM 3679 1HE2 GLN B 97 4.154 -12.265 -29.034 1.00 0.00 H +ATOM 3680 2HE2 GLN B 97 3.313 -12.796 -30.535 1.00 0.00 H +ATOM 3681 N THR B 98 8.385 -13.604 -34.988 1.00 49.18 N +ATOM 3682 H THR B 98 7.620 -12.976 -35.308 1.00 0.00 H +ATOM 3683 CA THR B 98 9.755 -13.348 -35.438 1.00 49.18 C +ATOM 3684 HA THR B 98 10.406 -13.996 -34.851 1.00 0.00 H +ATOM 3685 C THR B 98 10.089 -11.869 -35.211 1.00 49.18 C +ATOM 3686 O THR B 98 9.327 -10.979 -35.593 1.00 49.18 O +ATOM 3687 CB THR B 98 10.000 -13.709 -36.923 1.00 40.63 C +ATOM 3688 HB THR B 98 11.045 -13.506 -37.156 1.00 0.00 H +ATOM 3689 OG1 THR B 98 9.151 -12.918 -37.752 1.00 40.63 O +ATOM 3690 HG1 THR B 98 9.351 -11.959 -37.608 1.00 0.00 H +ATOM 3691 CG2 THR B 98 9.730 -15.174 -37.181 1.00 40.63 C +ATOM 3692 1HG2 THR B 98 8.688 -15.396 -36.952 1.00 0.00 H +ATOM 3693 2HG2 THR B 98 9.930 -15.400 -38.228 1.00 0.00 H +ATOM 3694 3HG2 THR B 98 10.379 -15.779 -36.547 1.00 0.00 H +ATOM 3695 N LEU B 99 11.220 -11.632 -34.554 1.00 62.86 N +ATOM 3696 H LEU B 99 11.796 -12.443 -34.250 1.00 0.00 H +ATOM 3697 CA LEU B 99 11.689 -10.293 -34.241 1.00 62.86 C +ATOM 3698 HA LEU B 99 10.850 -9.743 -33.814 1.00 0.00 H +ATOM 3699 C LEU B 99 12.174 -9.582 -35.483 1.00 62.86 C +ATOM 3700 O LEU B 99 12.887 -10.155 -36.307 1.00 62.86 O +ATOM 3701 CB LEU B 99 12.842 -10.358 -33.242 1.00 73.59 C +ATOM 3702 HB1 LEU B 99 13.655 -10.907 -33.717 1.00 0.00 H +ATOM 3703 HB2 LEU B 99 13.162 -9.335 -33.046 1.00 0.00 H +ATOM 3704 CG LEU B 99 12.569 -11.019 -31.893 1.00 73.59 C +ATOM 3705 HG LEU B 99 12.122 -11.999 -32.058 1.00 0.00 H +ATOM 3706 CD1 LEU B 99 13.861 -11.218 -31.134 1.00 73.59 C +ATOM 3707 1HD1 LEU B 99 14.527 -11.856 -31.715 1.00 0.00 H +ATOM 3708 2HD1 LEU B 99 14.336 -10.251 -30.967 1.00 0.00 H +ATOM 3709 3HD1 LEU B 99 13.648 -11.690 -30.175 1.00 0.00 H +ATOM 3710 CD2 LEU B 99 11.598 -10.173 -31.096 1.00 73.59 C +ATOM 3711 1HD2 LEU B 99 12.028 -9.184 -30.934 1.00 0.00 H +ATOM 3712 2HD2 LEU B 99 10.663 -10.078 -31.648 1.00 0.00 H +ATOM 3713 3HD2 LEU B 99 11.407 -10.650 -30.135 1.00 0.00 H +ATOM 3714 N LEU B 100 11.797 -8.321 -35.605 1.00 59.49 N +ATOM 3715 H LEU B 100 11.186 -7.900 -34.876 1.00 0.00 H +ATOM 3716 CA LEU B 100 12.218 -7.511 -36.735 1.00 59.49 C +ATOM 3717 HA LEU B 100 12.289 -8.119 -37.637 1.00 0.00 H +ATOM 3718 C LEU B 100 13.578 -6.895 -36.379 1.00 59.49 C +ATOM 3719 O LEU B 100 14.255 -6.313 -37.231 1.00 59.49 O +ATOM 3720 CB LEU B 100 11.203 -6.390 -36.972 1.00 23.89 C +ATOM 3721 HB1 LEU B 100 11.424 -5.601 -36.254 1.00 0.00 H +ATOM 3722 HB2 LEU B 100 11.369 -6.017 -37.983 1.00 0.00 H +ATOM 3723 CG LEU B 100 9.706 -6.705 -36.848 1.00 23.89 C +ATOM 3724 HG LEU B 100 9.536 -7.221 -35.903 1.00 0.00 H +ATOM 3725 CD1 LEU B 100 8.903 -5.403 -36.849 1.00 23.89 C +ATOM 3726 1HD1 LEU B 100 9.214 -4.785 -36.006 1.00 0.00 H +ATOM 3727 2HD1 LEU B 100 9.084 -4.867 -37.781 1.00 0.00 H +ATOM 3728 3HD1 LEU B 100 7.841 -5.632 -36.761 1.00 0.00 H +ATOM 3729 CD2 LEU B 100 9.242 -7.639 -37.955 1.00 23.89 C +ATOM 3730 1HD2 LEU B 100 9.418 -7.169 -38.923 1.00 0.00 H +ATOM 3731 2HD2 LEU B 100 9.799 -8.574 -37.897 1.00 0.00 H +ATOM 3732 3HD2 LEU B 100 8.177 -7.841 -37.836 1.00 0.00 H +ATOM 3733 N GLU B 101 13.970 -7.050 -35.113 1.00 96.19 N +ATOM 3734 H GLU B 101 13.361 -7.593 -34.468 1.00 0.00 H +ATOM 3735 CA GLU B 101 15.215 -6.493 -34.590 1.00 96.19 C +ATOM 3736 HA GLU B 101 15.587 -5.843 -35.382 1.00 0.00 H +ATOM 3737 C GLU B 101 16.361 -7.483 -34.355 1.00 96.19 C +ATOM 3738 O GLU B 101 16.832 -7.650 -33.225 1.00 96.19 O +ATOM 3739 CB GLU B 101 14.918 -5.718 -33.303 1.00224.20 C +ATOM 3740 HB1 GLU B 101 14.569 -6.423 -32.548 1.00 0.00 H +ATOM 3741 HB2 GLU B 101 15.841 -5.249 -32.962 1.00 0.00 H +ATOM 3742 CG GLU B 101 13.862 -4.634 -33.474 1.00224.20 C +ATOM 3743 HG1 GLU B 101 14.263 -3.857 -34.125 1.00 0.00 H +ATOM 3744 HG2 GLU B 101 12.981 -5.077 -33.939 1.00 0.00 H +ATOM 3745 CD GLU B 101 13.450 -4.000 -32.160 1.00224.20 C +ATOM 3746 OE1 GLU B 101 12.947 -4.727 -31.274 1.00224.20 O +ATOM 3747 OE2 GLU B 101 13.623 -2.771 -32.019 1.00224.20 O +ATOM 3748 N GLY B 102 16.777 -8.155 -35.425 1.00 92.33 N +ATOM 3749 H GLY B 102 16.288 -8.008 -36.331 1.00 0.00 H +ATOM 3750 CA GLY B 102 17.893 -9.089 -35.373 1.00 92.33 C +ATOM 3751 HA1 GLY B 102 18.004 -9.478 -36.385 1.00 0.00 H +ATOM 3752 HA2 GLY B 102 18.769 -8.493 -35.117 1.00 0.00 H +ATOM 3753 C GLY B 102 17.930 -10.301 -34.454 1.00 92.33 C +ATOM 3754 O GLY B 102 17.332 -11.336 -34.754 1.00 92.33 O +ATOM 3755 N ASP B 103 18.688 -10.179 -33.362 1.00 92.06 N +ATOM 3756 H ASP B 103 19.162 -9.269 -33.191 1.00 0.00 H +ATOM 3757 CA ASP B 103 18.889 -11.258 -32.390 1.00 92.06 C +ATOM 3758 HA ASP B 103 18.847 -12.160 -33.001 1.00 0.00 H +ATOM 3759 C ASP B 103 17.809 -11.461 -31.336 1.00 92.06 C +ATOM 3760 O ASP B 103 17.176 -10.502 -30.880 1.00 92.06 O +ATOM 3761 CB ASP B 103 20.237 -11.075 -31.686 1.00156.86 C +ATOM 3762 HB1 ASP B 103 20.248 -10.099 -31.201 1.00 0.00 H +ATOM 3763 HB2 ASP B 103 20.345 -11.855 -30.932 1.00 0.00 H +ATOM 3764 CG ASP B 103 21.411 -11.156 -32.639 1.00156.86 C +ATOM 3765 OD1 ASP B 103 21.516 -12.166 -33.367 1.00156.86 O +ATOM 3766 OD2 ASP B 103 22.232 -10.214 -32.659 1.00156.86 O +ATOM 3767 N GLY B 104 17.651 -12.717 -30.913 1.00 78.73 N +ATOM 3768 H GLY B 104 18.247 -13.467 -31.318 1.00 0.00 H +ATOM 3769 CA GLY B 104 16.666 -13.065 -29.900 1.00 78.73 C +ATOM 3770 HA1 GLY B 104 17.032 -12.715 -28.935 1.00 0.00 H +ATOM 3771 HA2 GLY B 104 15.735 -12.553 -30.141 1.00 0.00 H +ATOM 3772 C GLY B 104 16.372 -14.555 -29.784 1.00 78.73 C +ATOM 3773 O GLY B 104 17.059 -15.370 -30.402 1.00 78.73 O +ATOM 3774 N PRO B 105 15.390 -14.948 -28.948 1.00 71.30 N +ATOM 3775 CA PRO B 105 15.013 -16.350 -28.756 1.00 71.30 C +ATOM 3776 HA PRO B 105 15.757 -17.057 -29.123 1.00 0.00 H +ATOM 3777 C PRO B 105 13.728 -16.653 -29.507 1.00 71.30 C +ATOM 3778 O PRO B 105 12.863 -15.788 -29.638 1.00 71.30 O +ATOM 3779 CB PRO B 105 14.790 -16.443 -27.241 1.00 34.93 C +ATOM 3780 HB1 PRO B 105 13.839 -16.931 -27.025 1.00 0.00 H +ATOM 3781 HB2 PRO B 105 15.599 -17.002 -26.771 1.00 0.00 H +ATOM 3782 CG PRO B 105 14.776 -14.980 -26.732 1.00 34.93 C +ATOM 3783 HG1 PRO B 105 13.908 -14.809 -26.096 1.00 0.00 H +ATOM 3784 HG2 PRO B 105 15.685 -14.767 -26.169 1.00 0.00 H +ATOM 3785 CD PRO B 105 14.705 -14.112 -27.953 1.00 34.93 C +ATOM 3786 HD1 PRO B 105 15.226 -13.167 -27.801 1.00 0.00 H +ATOM 3787 HD2 PRO B 105 13.673 -13.914 -28.242 1.00 0.00 H +ATOM 3788 N LYS B 106 13.599 -17.882 -29.995 1.00 49.92 N +ATOM 3789 H LYS B 106 14.367 -18.568 -29.852 1.00 0.00 H +ATOM 3790 CA LYS B 106 12.408 -18.290 -30.725 1.00 49.92 C +ATOM 3791 HA LYS B 106 12.296 -17.658 -31.606 1.00 0.00 H +ATOM 3792 C LYS B 106 11.182 -18.138 -29.822 1.00 49.92 C +ATOM 3793 O LYS B 106 10.962 -18.961 -28.928 1.00 49.92 O +ATOM 3794 CB LYS B 106 12.537 -19.749 -31.176 1.00161.12 C +ATOM 3795 HB1 LYS B 106 12.614 -20.376 -30.288 1.00 0.00 H +ATOM 3796 HB2 LYS B 106 11.638 -20.016 -31.731 1.00 0.00 H +ATOM 3797 CG LYS B 106 13.743 -20.026 -32.061 1.00161.12 C +ATOM 3798 HG1 LYS B 106 13.672 -19.410 -32.958 1.00 0.00 H +ATOM 3799 HG2 LYS B 106 14.649 -19.765 -31.514 1.00 0.00 H +ATOM 3800 CD LYS B 106 13.820 -21.492 -32.474 1.00161.12 C +ATOM 3801 HD1 LYS B 106 14.034 -22.099 -31.594 1.00 0.00 H +ATOM 3802 HD2 LYS B 106 12.862 -21.794 -32.898 1.00 0.00 H +ATOM 3803 CE LYS B 106 14.918 -21.713 -33.512 1.00161.12 C +ATOM 3804 HE1 LYS B 106 15.876 -21.448 -33.065 1.00 0.00 H +ATOM 3805 HE2 LYS B 106 14.724 -21.062 -34.365 1.00 0.00 H +ATOM 3806 NZ LYS B 106 14.995 -23.122 -33.998 1.00161.12 N +ATOM 3807 HZ1 LYS B 106 15.190 -23.754 -33.195 1.00 0.00 H +ATOM 3808 HZ2 LYS B 106 14.090 -23.386 -34.437 1.00 0.00 H +ATOM 3809 HZ3 LYS B 106 15.759 -23.204 -34.699 1.00 0.00 H +ATOM 3810 N THR B 107 10.406 -17.073 -30.015 1.00 30.98 N +ATOM 3811 H THR B 107 10.647 -16.379 -30.751 1.00 0.00 H +ATOM 3812 CA THR B 107 9.218 -16.881 -29.193 1.00 30.98 C +ATOM 3813 HA THR B 107 9.355 -17.548 -28.342 1.00 0.00 H +ATOM 3814 C THR B 107 7.924 -17.272 -29.922 1.00 30.98 C +ATOM 3815 O THR B 107 7.864 -17.300 -31.161 1.00 30.98 O +ATOM 3816 CB THR B 107 9.085 -15.429 -28.678 1.00 33.88 C +ATOM 3817 HB THR B 107 8.265 -15.399 -27.960 1.00 0.00 H +ATOM 3818 OG1 THR B 107 8.814 -14.553 -29.774 1.00 33.88 O +ATOM 3819 HG1 THR B 107 9.556 -14.604 -30.427 1.00 0.00 H +ATOM 3820 CG2 THR B 107 10.355 -14.975 -27.985 1.00 33.88 C +ATOM 3821 1HG2 THR B 107 11.184 -15.004 -28.693 1.00 0.00 H +ATOM 3822 2HG2 THR B 107 10.223 -13.957 -27.619 1.00 0.00 H +ATOM 3823 3HG2 THR B 107 10.568 -15.639 -27.147 1.00 0.00 H +ATOM 3824 N TYR B 108 6.898 -17.594 -29.134 1.00 31.63 N +ATOM 3825 H TYR B 108 7.039 -17.579 -28.104 1.00 0.00 H +ATOM 3826 CA TYR B 108 5.585 -17.967 -29.654 1.00 31.63 C +ATOM 3827 HA TYR B 108 5.352 -17.313 -30.494 1.00 0.00 H +ATOM 3828 C TYR B 108 4.526 -17.795 -28.562 1.00 31.63 C +ATOM 3829 O TYR B 108 4.844 -17.438 -27.417 1.00 31.63 O +ATOM 3830 CB TYR B 108 5.583 -19.421 -30.158 1.00 38.16 C +ATOM 3831 HB1 TYR B 108 4.663 -19.581 -30.721 1.00 0.00 H +ATOM 3832 HB2 TYR B 108 6.439 -19.549 -30.820 1.00 0.00 H +ATOM 3833 CG TYR B 108 5.663 -20.492 -29.072 1.00 38.16 C +ATOM 3834 CD1 TYR B 108 6.889 -20.927 -28.578 1.00 38.16 C +ATOM 3835 HD1 TYR B 108 7.806 -20.469 -28.949 1.00 0.00 H +ATOM 3836 CD2 TYR B 108 4.513 -21.097 -28.569 1.00 38.16 C +ATOM 3837 HD2 TYR B 108 3.537 -20.776 -28.933 1.00 0.00 H +ATOM 3838 CE1 TYR B 108 6.969 -21.933 -27.622 1.00 38.16 C +ATOM 3839 HE1 TYR B 108 7.940 -22.259 -27.250 1.00 0.00 H +ATOM 3840 CE2 TYR B 108 4.585 -22.102 -27.612 1.00 38.16 C +ATOM 3841 HE2 TYR B 108 3.673 -22.562 -27.230 1.00 0.00 H +ATOM 3842 CZ TYR B 108 5.818 -22.515 -27.148 1.00 38.16 C +ATOM 3843 OH TYR B 108 5.901 -23.535 -26.225 1.00 38.16 O +ATOM 3844 HH TYR B 108 6.851 -23.702 -26.004 1.00 0.00 H +ATOM 3845 N TRP B 109 3.270 -17.983 -28.940 1.00 33.84 N +ATOM 3846 H TRP B 109 3.065 -18.195 -29.937 1.00 0.00 H +ATOM 3847 CA TRP B 109 2.177 -17.900 -27.995 1.00 33.84 C +ATOM 3848 HA TRP B 109 2.499 -18.306 -27.036 1.00 0.00 H +ATOM 3849 C TRP B 109 1.017 -18.738 -28.506 1.00 33.84 C +ATOM 3850 O TRP B 109 0.887 -18.931 -29.712 1.00 33.84 O +ATOM 3851 CB TRP B 109 1.776 -16.438 -27.699 1.00 17.04 C +ATOM 3852 HB1 TRP B 109 1.125 -16.460 -26.825 1.00 0.00 H +ATOM 3853 HB2 TRP B 109 2.693 -15.902 -27.454 1.00 0.00 H +ATOM 3854 CG TRP B 109 1.063 -15.626 -28.757 1.00 17.04 C +ATOM 3855 CD1 TRP B 109 1.525 -14.471 -29.335 1.00 17.04 C +ATOM 3856 HD1 TRP B 109 2.534 -14.075 -29.216 1.00 0.00 H +ATOM 3857 CD2 TRP B 109 -0.304 -15.775 -29.214 1.00 17.04 C +ATOM 3858 NE1 TRP B 109 0.531 -13.882 -30.088 1.00 17.04 N +ATOM 3859 HE1 TRP B 109 0.622 -12.991 -30.616 1.00 0.00 H +ATOM 3860 CE2 TRP B 109 -0.598 -14.662 -30.028 1.00 17.04 C +ATOM 3861 CE3 TRP B 109 -1.304 -16.732 -29.002 1.00 17.04 C +ATOM 3862 HE3 TRP B 109 -1.110 -17.608 -28.383 1.00 0.00 H +ATOM 3863 CZ2 TRP B 109 -1.846 -14.483 -30.621 1.00 17.04 C +ATOM 3864 HZ2 TRP B 109 -2.053 -13.617 -31.249 1.00 0.00 H +ATOM 3865 CZ3 TRP B 109 -2.541 -16.549 -29.590 1.00 17.04 C +ATOM 3866 HZ3 TRP B 109 -3.326 -17.288 -29.429 1.00 0.00 H +ATOM 3867 CH2 TRP B 109 -2.802 -15.432 -30.387 1.00 17.04 C +ATOM 3868 HH2 TRP B 109 -3.790 -15.314 -30.832 1.00 0.00 H +ATOM 3869 N THR B 110 0.229 -19.320 -27.602 1.00 39.03 N +ATOM 3870 H THR B 110 0.420 -19.191 -26.588 1.00 0.00 H +ATOM 3871 CA THR B 110 -0.900 -20.137 -28.031 1.00 39.03 C +ATOM 3872 HA THR B 110 -1.173 -19.737 -29.007 1.00 0.00 H +ATOM 3873 C THR B 110 -2.094 -20.036 -27.089 1.00 39.03 C +ATOM 3874 O THR B 110 -2.051 -20.564 -25.984 1.00 39.03 O +ATOM 3875 CB THR B 110 -0.522 -21.649 -28.158 1.00 32.78 C +ATOM 3876 HB THR B 110 -1.272 -22.120 -28.793 1.00 0.00 H +ATOM 3877 OG1 THR B 110 -0.505 -22.253 -26.861 1.00 32.78 O +ATOM 3878 HG1 THR B 110 -1.401 -22.172 -26.449 1.00 0.00 H +ATOM 3879 CG2 THR B 110 0.854 -21.841 -28.804 1.00 32.78 C +ATOM 3880 1HG2 THR B 110 1.615 -21.368 -28.183 1.00 0.00 H +ATOM 3881 2HG2 THR B 110 1.067 -22.906 -28.893 1.00 0.00 H +ATOM 3882 3HG2 THR B 110 0.856 -21.385 -29.794 1.00 0.00 H +ATOM 3883 N ARG B 111 -3.156 -19.361 -27.522 1.00 35.58 N +ATOM 3884 H ARG B 111 -3.127 -18.904 -28.456 1.00 0.00 H +ATOM 3885 CA ARG B 111 -4.368 -19.252 -26.702 1.00 35.58 C +ATOM 3886 HA ARG B 111 -4.089 -19.320 -25.651 1.00 0.00 H +ATOM 3887 C ARG B 111 -5.317 -20.406 -27.059 1.00 35.58 C +ATOM 3888 O ARG B 111 -5.538 -20.696 -28.229 1.00 35.58 O +ATOM 3889 CB ARG B 111 -5.060 -17.895 -26.889 1.00 18.64 C +ATOM 3890 HB1 ARG B 111 -5.154 -17.703 -27.958 1.00 0.00 H +ATOM 3891 HB2 ARG B 111 -6.053 -17.953 -26.443 1.00 0.00 H +ATOM 3892 CG ARG B 111 -4.318 -16.722 -26.255 1.00 18.64 C +ATOM 3893 HG1 ARG B 111 -4.182 -16.920 -25.192 1.00 0.00 H +ATOM 3894 HG2 ARG B 111 -3.343 -16.618 -26.732 1.00 0.00 H +ATOM 3895 CD ARG B 111 -5.093 -15.426 -26.423 1.00 18.64 C +ATOM 3896 HD1 ARG B 111 -6.095 -15.576 -26.022 1.00 0.00 H +ATOM 3897 HD2 ARG B 111 -5.159 -15.206 -27.489 1.00 0.00 H +ATOM 3898 NE ARG B 111 -4.503 -14.260 -25.752 1.00 18.64 N +ATOM 3899 HE ARG B 111 -5.001 -13.883 -24.921 1.00 0.00 H +ATOM 3900 CZ ARG B 111 -3.377 -13.646 -26.125 1.00 18.64 C +ATOM 3901 NH1 ARG B 111 -2.653 -14.063 -27.157 1.00 18.64 N +ATOM 3902 1HH1 ARG B 111 -2.958 -14.893 -27.704 1.00 0.00 H +ATOM 3903 2HH1 ARG B 111 -1.781 -13.559 -27.418 1.00 0.00 H +ATOM 3904 NH2 ARG B 111 -3.033 -12.521 -25.529 1.00 18.64 N +ATOM 3905 1HH2 ARG B 111 -3.635 -12.124 -24.780 1.00 0.00 H +ATOM 3906 2HH2 ARG B 111 -2.159 -12.031 -25.808 1.00 0.00 H +ATOM 3907 N GLU B 112 -5.868 -21.068 -26.048 1.00 44.36 N +ATOM 3908 H GLU B 112 -5.655 -20.768 -25.075 1.00 0.00 H +ATOM 3909 CA GLU B 112 -6.762 -22.203 -26.256 1.00 44.36 C +ATOM 3910 HA GLU B 112 -7.204 -22.115 -27.248 1.00 0.00 H +ATOM 3911 C GLU B 112 -7.912 -22.226 -25.255 1.00 44.36 C +ATOM 3912 O GLU B 112 -7.683 -22.086 -24.057 1.00 44.36 O +ATOM 3913 CB GLU B 112 -5.947 -23.484 -26.129 1.00 68.83 C +ATOM 3914 HB1 GLU B 112 -5.431 -23.652 -27.075 1.00 0.00 H +ATOM 3915 HB2 GLU B 112 -5.213 -23.340 -25.337 1.00 0.00 H +ATOM 3916 CG GLU B 112 -6.745 -24.720 -25.807 1.00 68.83 C +ATOM 3917 HG1 GLU B 112 -7.358 -24.521 -24.928 1.00 0.00 H +ATOM 3918 HG2 GLU B 112 -7.391 -24.950 -26.655 1.00 0.00 H +ATOM 3919 CD GLU B 112 -5.867 -25.922 -25.525 1.00 68.83 C +ATOM 3920 OE1 GLU B 112 -4.623 -25.810 -25.614 1.00 68.83 O +ATOM 3921 OE2 GLU B 112 -6.426 -26.991 -25.212 1.00 68.83 O +ATOM 3922 N LEU B 113 -9.137 -22.420 -25.745 1.00 38.88 N +ATOM 3923 H LEU B 113 -9.254 -22.541 -26.771 1.00 0.00 H +ATOM 3924 CA LEU B 113 -10.324 -22.468 -24.886 1.00 38.88 C +ATOM 3925 HA LEU B 113 -10.163 -21.845 -24.006 1.00 0.00 H +ATOM 3926 C LEU B 113 -10.569 -23.908 -24.449 1.00 38.88 C +ATOM 3927 O LEU B 113 -11.009 -24.715 -25.253 1.00 38.88 O +ATOM 3928 CB LEU B 113 -11.536 -21.939 -25.646 1.00 19.69 C +ATOM 3929 HB1 LEU B 113 -11.197 -21.109 -26.265 1.00 0.00 H +ATOM 3930 HB2 LEU B 113 -11.898 -22.744 -26.286 1.00 0.00 H +ATOM 3931 CG LEU B 113 -12.724 -21.440 -24.817 1.00 19.69 C +ATOM 3932 HG LEU B 113 -13.152 -22.299 -24.300 1.00 0.00 H +ATOM 3933 CD1 LEU B 113 -12.305 -20.421 -23.768 1.00 19.69 C +ATOM 3934 1HD1 LEU B 113 -11.585 -20.876 -23.088 1.00 0.00 H +ATOM 3935 2HD1 LEU B 113 -11.850 -19.561 -24.260 1.00 0.00 H +ATOM 3936 3HD1 LEU B 113 -13.182 -20.098 -23.207 1.00 0.00 H +ATOM 3937 CD2 LEU B 113 -13.733 -20.800 -25.740 1.00 19.69 C +ATOM 3938 1HD2 LEU B 113 -13.268 -19.962 -26.259 1.00 0.00 H +ATOM 3939 2HD2 LEU B 113 -14.075 -21.535 -26.468 1.00 0.00 H +ATOM 3940 3HD2 LEU B 113 -14.582 -20.442 -25.157 1.00 0.00 H +ATOM 3941 N ALA B 114 -10.286 -24.224 -23.183 1.00 54.79 N +ATOM 3942 H ALA B 114 -9.949 -23.477 -22.542 1.00 0.00 H +ATOM 3943 CA ALA B 114 -10.434 -25.587 -22.666 1.00 54.79 C +ATOM 3944 HA ALA B 114 -10.104 -26.218 -23.491 1.00 0.00 H +ATOM 3945 C ALA B 114 -11.840 -26.034 -22.360 1.00 54.79 C +ATOM 3946 O ALA B 114 -12.234 -27.139 -22.720 1.00 54.79 O +ATOM 3947 CB ALA B 114 -9.595 -25.772 -21.457 1.00 33.78 C +ATOM 3948 HB1 ALA B 114 -8.549 -25.599 -21.712 1.00 0.00 H +ATOM 3949 HB2 ALA B 114 -9.905 -25.063 -20.689 1.00 0.00 H +ATOM 3950 HB3 ALA B 114 -9.716 -26.789 -21.085 1.00 0.00 H +ATOM 3951 N ASN B 115 -12.553 -25.228 -21.592 1.00 51.18 N +ATOM 3952 H ASN B 115 -12.115 -24.351 -21.246 1.00 0.00 H +ATOM 3953 CA ASN B 115 -13.932 -25.521 -21.210 1.00 51.18 C +ATOM 3954 HA ASN B 115 -14.601 -25.599 -22.067 1.00 0.00 H +ATOM 3955 C ASN B 115 -14.292 -24.378 -20.287 1.00 51.18 C +ATOM 3956 O ASN B 115 -14.188 -24.486 -19.066 1.00 51.18 O +ATOM 3957 CB ASN B 115 -14.041 -26.881 -20.494 1.00120.69 C +ATOM 3958 HB1 ASN B 115 -14.985 -26.912 -19.949 1.00 0.00 H +ATOM 3959 HB2 ASN B 115 -14.030 -27.671 -21.245 1.00 0.00 H +ATOM 3960 CG ASN B 115 -12.904 -27.129 -19.511 1.00120.69 C +ATOM 3961 OD1 ASN B 115 -12.998 -26.776 -18.337 1.00120.69 O +ATOM 3962 ND2 ASN B 115 -11.833 -27.758 -19.984 1.00120.69 N +ATOM 3963 1HD2 ASN B 115 -11.033 -27.969 -19.354 1.00 0.00 H +ATOM 3964 2HD2 ASN B 115 -11.795 -28.039 -20.985 1.00 0.00 H +ATOM 3965 N ASP B 116 -14.658 -23.251 -20.888 1.00 80.89 N +ATOM 3966 H ASP B 116 -14.722 -23.228 -21.926 1.00 0.00 H +ATOM 3967 CA ASP B 116 -14.972 -22.046 -20.131 1.00 80.89 C +ATOM 3968 HA ASP B 116 -15.328 -21.282 -20.823 1.00 0.00 H +ATOM 3969 C ASP B 116 -13.703 -21.556 -19.427 1.00 80.89 C +ATOM 3970 O ASP B 116 -13.768 -20.773 -18.473 1.00 80.89 O +ATOM 3971 CB ASP B 116 -16.100 -22.284 -19.119 1.00147.23 C +ATOM 3972 HB1 ASP B 116 -16.141 -23.348 -18.885 1.00 0.00 H +ATOM 3973 HB2 ASP B 116 -15.880 -21.722 -18.211 1.00 0.00 H +ATOM 3974 CG ASP B 116 -17.456 -21.848 -19.645 1.00147.23 C +ATOM 3975 OD1 ASP B 116 -17.736 -20.630 -19.626 1.00147.23 O +ATOM 3976 OD2 ASP B 116 -18.241 -22.723 -20.070 1.00147.23 O +ATOM 3977 N GLU B 117 -12.556 -22.051 -19.893 1.00 48.02 N +ATOM 3978 H GLU B 117 -12.598 -22.745 -20.666 1.00 0.00 H +ATOM 3979 CA GLU B 117 -11.246 -21.671 -19.376 1.00 48.02 C +ATOM 3980 HA GLU B 117 -11.368 -20.835 -18.687 1.00 0.00 H +ATOM 3981 C GLU B 117 -10.368 -21.293 -20.558 1.00 48.02 C +ATOM 3982 O GLU B 117 -10.499 -21.875 -21.635 1.00 48.02 O +ATOM 3983 CB GLU B 117 -10.591 -22.806 -18.604 1.00 62.32 C +ATOM 3984 HB1 GLU B 117 -10.757 -23.735 -19.150 1.00 0.00 H +ATOM 3985 HB2 GLU B 117 -9.521 -22.609 -18.542 1.00 0.00 H +ATOM 3986 CG GLU B 117 -11.125 -22.972 -17.209 1.00 62.32 C +ATOM 3987 HG1 GLU B 117 -11.351 -21.987 -16.801 1.00 0.00 H +ATOM 3988 HG2 GLU B 117 -12.039 -23.565 -17.252 1.00 0.00 H +ATOM 3989 CD GLU B 117 -10.139 -23.663 -16.294 1.00 62.32 C +ATOM 3990 OE1 GLU B 117 -9.339 -24.493 -16.791 1.00 62.32 O +ATOM 3991 OE2 GLU B 117 -10.168 -23.369 -15.074 1.00 62.32 O +ATOM 3992 N LEU B 118 -9.432 -20.377 -20.332 1.00 30.46 N +ATOM 3993 H LEU B 118 -9.313 -19.999 -19.370 1.00 0.00 H +ATOM 3994 CA LEU B 118 -8.573 -19.892 -21.394 1.00 30.46 C +ATOM 3995 HA LEU B 118 -8.741 -20.500 -22.283 1.00 0.00 H +ATOM 3996 C LEU B 118 -7.090 -20.066 -21.098 1.00 30.46 C +ATOM 3997 O LEU B 118 -6.423 -19.178 -20.590 1.00 30.46 O +ATOM 3998 CB LEU B 118 -8.945 -18.436 -21.691 1.00 2.00 C +ATOM 3999 HB1 LEU B 118 -9.944 -18.460 -22.127 1.00 0.00 H +ATOM 4000 HB2 LEU B 118 -8.983 -17.929 -20.727 1.00 0.00 H +ATOM 4001 CG LEU B 118 -8.099 -17.547 -22.609 1.00 2.00 C +ATOM 4002 HG LEU B 118 -7.193 -17.242 -22.086 1.00 0.00 H +ATOM 4003 CD1 LEU B 118 -7.671 -18.292 -23.849 1.00 2.00 C +ATOM 4004 1HD1 LEU B 118 -7.078 -19.161 -23.563 1.00 0.00 H +ATOM 4005 2HD1 LEU B 118 -8.554 -18.618 -24.398 1.00 0.00 H +ATOM 4006 3HD1 LEU B 118 -7.073 -17.633 -24.479 1.00 0.00 H +ATOM 4007 CD2 LEU B 118 -8.924 -16.344 -22.983 1.00 2.00 C +ATOM 4008 1HD2 LEU B 118 -9.826 -16.670 -23.501 1.00 0.00 H +ATOM 4009 2HD2 LEU B 118 -9.199 -15.799 -22.080 1.00 0.00 H +ATOM 4010 3HD2 LEU B 118 -8.342 -15.695 -23.637 1.00 0.00 H +ATOM 4011 N ILE B 119 -6.567 -21.208 -21.500 1.00 18.37 N +ATOM 4012 H ILE B 119 -7.174 -21.889 -21.998 1.00 0.00 H +ATOM 4013 CA ILE B 119 -5.180 -21.547 -21.273 1.00 18.37 C +ATOM 4014 HA ILE B 119 -4.963 -21.282 -20.238 1.00 0.00 H +ATOM 4015 C ILE B 119 -4.230 -20.778 -22.186 1.00 18.37 C +ATOM 4016 O ILE B 119 -4.095 -21.121 -23.361 1.00 18.37 O +ATOM 4017 CB ILE B 119 -4.960 -23.054 -21.535 1.00 20.61 C +ATOM 4018 HB ILE B 119 -4.852 -23.199 -22.610 1.00 0.00 H +ATOM 4019 CG1 ILE B 119 -6.168 -23.871 -21.071 1.00 20.61 C +ATOM 4020 1HG1 ILE B 119 -7.035 -23.555 -21.652 1.00 0.00 H +ATOM 4021 2HG1 ILE B 119 -5.963 -24.923 -21.270 1.00 0.00 H +ATOM 4022 CG2 ILE B 119 -3.695 -23.533 -20.873 1.00 20.61 C +ATOM 4023 1HG2 ILE B 119 -2.845 -22.979 -21.272 1.00 0.00 H +ATOM 4024 2HG2 ILE B 119 -3.765 -23.369 -19.798 1.00 0.00 H +ATOM 4025 3HG2 ILE B 119 -3.562 -24.596 -21.072 1.00 0.00 H +ATOM 4026 CD1 ILE B 119 -6.504 -23.728 -19.614 1.00 20.61 C +ATOM 4027 1HD1 ILE B 119 -5.655 -24.053 -19.013 1.00 0.00 H +ATOM 4028 2HD1 ILE B 119 -6.727 -22.684 -19.395 1.00 0.00 H +ATOM 4029 3HD1 ILE B 119 -7.373 -24.344 -19.381 1.00 0.00 H +ATOM 4030 N LEU B 120 -3.547 -19.768 -21.653 1.00 20.35 N +ATOM 4031 H LEU B 120 -3.703 -19.520 -20.655 1.00 0.00 H +ATOM 4032 CA LEU B 120 -2.574 -18.993 -22.444 1.00 20.35 C +ATOM 4033 HA LEU B 120 -2.834 -19.108 -23.496 1.00 0.00 H +ATOM 4034 C LEU B 120 -1.159 -19.523 -22.227 1.00 20.35 C +ATOM 4035 O LEU B 120 -0.751 -19.774 -21.094 1.00 20.35 O +ATOM 4036 CB LEU B 120 -2.639 -17.504 -22.091 1.00 25.51 C +ATOM 4037 HB1 LEU B 120 -3.571 -17.123 -22.509 1.00 0.00 H +ATOM 4038 HB2 LEU B 120 -2.677 -17.440 -21.004 1.00 0.00 H +ATOM 4039 CG LEU B 120 -1.525 -16.552 -22.551 1.00 25.51 C +ATOM 4040 HG LEU B 120 -0.574 -16.922 -22.167 1.00 0.00 H +ATOM 4041 CD1 LEU B 120 -1.359 -16.502 -24.067 1.00 25.51 C +ATOM 4042 1HD1 LEU B 120 -1.114 -17.497 -24.437 1.00 0.00 H +ATOM 4043 2HD1 LEU B 120 -2.289 -16.163 -24.522 1.00 0.00 H +ATOM 4044 3HD1 LEU B 120 -0.556 -15.810 -24.321 1.00 0.00 H +ATOM 4045 CD2 LEU B 120 -1.845 -15.169 -22.003 1.00 25.51 C +ATOM 4046 1HD2 LEU B 120 -2.810 -14.841 -22.390 1.00 0.00 H +ATOM 4047 2HD2 LEU B 120 -1.884 -15.211 -20.915 1.00 0.00 H +ATOM 4048 3HD2 LEU B 120 -1.070 -14.468 -22.313 1.00 0.00 H +ATOM 4049 N THR B 121 -0.407 -19.676 -23.313 1.00 42.91 N +ATOM 4050 H THR B 121 -0.803 -19.417 -24.239 1.00 0.00 H +ATOM 4051 CA THR B 121 0.954 -20.195 -23.249 1.00 42.91 C +ATOM 4052 HA THR B 121 1.193 -20.292 -22.190 1.00 0.00 H +ATOM 4053 C THR B 121 1.930 -19.266 -23.928 1.00 42.91 C +ATOM 4054 O THR B 121 1.642 -18.744 -24.998 1.00 42.91 O +ATOM 4055 CB THR B 121 1.062 -21.554 -23.961 1.00 34.46 C +ATOM 4056 HB THR B 121 0.725 -21.429 -24.990 1.00 0.00 H +ATOM 4057 OG1 THR B 121 0.235 -22.516 -23.299 1.00 34.46 O +ATOM 4058 HG1 THR B 121 0.309 -23.388 -23.762 1.00 0.00 H +ATOM 4059 CG2 THR B 121 2.506 -22.045 -23.984 1.00 34.46 C +ATOM 4060 1HG2 THR B 121 2.858 -22.182 -22.962 1.00 0.00 H +ATOM 4061 2HG2 THR B 121 2.557 -22.994 -24.518 1.00 0.00 H +ATOM 4062 3HG2 THR B 121 3.131 -21.309 -24.489 1.00 0.00 H +ATOM 4063 N PHE B 122 3.096 -19.093 -23.318 1.00 19.23 N +ATOM 4064 H PHE B 122 3.268 -19.579 -22.415 1.00 0.00 H +ATOM 4065 CA PHE B 122 4.141 -18.247 -23.870 1.00 19.23 C +ATOM 4066 HA PHE B 122 3.831 -17.885 -24.850 1.00 0.00 H +ATOM 4067 C PHE B 122 5.400 -19.076 -23.912 1.00 19.23 C +ATOM 4068 O PHE B 122 5.813 -19.637 -22.901 1.00 19.23 O +ATOM 4069 CB PHE B 122 4.421 -17.060 -22.964 1.00 22.17 C +ATOM 4070 HB1 PHE B 122 4.481 -17.420 -21.937 1.00 0.00 H +ATOM 4071 HB2 PHE B 122 5.379 -16.628 -23.253 1.00 0.00 H +ATOM 4072 CG PHE B 122 3.395 -15.996 -23.023 1.00 22.17 C +ATOM 4073 CD1 PHE B 122 3.163 -15.312 -24.194 1.00 22.17 C +ATOM 4074 HD1 PHE B 122 3.707 -15.587 -25.098 1.00 0.00 H +ATOM 4075 CD2 PHE B 122 2.694 -15.638 -21.890 1.00 22.17 C +ATOM 4076 HD2 PHE B 122 2.870 -16.176 -20.959 1.00 0.00 H +ATOM 4077 CE1 PHE B 122 2.239 -14.272 -24.234 1.00 22.17 C +ATOM 4078 HE1 PHE B 122 2.063 -13.734 -25.166 1.00 0.00 H +ATOM 4079 CE2 PHE B 122 1.770 -14.605 -21.916 1.00 22.17 C +ATOM 4080 HE2 PHE B 122 1.225 -14.336 -21.011 1.00 0.00 H +ATOM 4081 CZ PHE B 122 1.542 -13.920 -23.088 1.00 22.17 C +ATOM 4082 HZ PHE B 122 0.818 -13.106 -23.115 1.00 0.00 H +ATOM 4083 N GLY B 123 6.021 -19.172 -25.071 1.00 35.10 N +ATOM 4084 H GLY B 123 5.638 -18.708 -25.919 1.00 0.00 H +ATOM 4085 CA GLY B 123 7.240 -19.933 -25.136 1.00 35.10 C +ATOM 4086 HA1 GLY B 123 7.416 -20.425 -24.179 1.00 0.00 H +ATOM 4087 HA2 GLY B 123 7.161 -20.685 -25.921 1.00 0.00 H +ATOM 4088 C GLY B 123 8.382 -18.999 -25.443 1.00 35.10 C +ATOM 4089 O GLY B 123 8.166 -17.886 -25.939 1.00 35.10 O +ATOM 4090 N ALA B 124 9.593 -19.436 -25.124 1.00 27.90 N +ATOM 4091 H ALA B 124 9.688 -20.362 -24.660 1.00 0.00 H +ATOM 4092 CA ALA B 124 10.790 -18.664 -25.401 1.00 27.90 C +ATOM 4093 HA ALA B 124 10.778 -18.294 -26.426 1.00 0.00 H +ATOM 4094 C ALA B 124 11.964 -19.580 -25.170 1.00 27.90 C +ATOM 4095 O ALA B 124 12.640 -19.452 -24.162 1.00 27.90 O +ATOM 4096 CB ALA B 124 10.876 -17.449 -24.497 1.00 12.95 C +ATOM 4097 HB1 ALA B 124 10.005 -16.814 -24.660 1.00 0.00 H +ATOM 4098 HB2 ALA B 124 10.902 -17.773 -23.457 1.00 0.00 H +ATOM 4099 HB3 ALA B 124 11.783 -16.890 -24.727 1.00 0.00 H +ATOM 4100 N ASP B 125 12.176 -20.519 -26.090 1.00 76.85 N +ATOM 4101 H ASP B 125 11.540 -20.570 -26.911 1.00 0.00 H +ATOM 4102 CA ASP B 125 13.272 -21.481 -25.986 1.00 76.85 C +ATOM 4103 HA ASP B 125 13.275 -22.062 -26.908 1.00 0.00 H +ATOM 4104 C ASP B 125 13.067 -22.369 -24.768 1.00 76.85 C +ATOM 4105 O ASP B 125 13.390 -21.955 -23.661 1.00 76.85 O +ATOM 4106 CB ASP B 125 14.631 -20.775 -25.809 1.00 72.87 C +ATOM 4107 HB1 ASP B 125 14.520 -19.999 -25.052 1.00 0.00 H +ATOM 4108 HB2 ASP B 125 15.360 -21.511 -25.469 1.00 0.00 H +ATOM 4109 CG ASP B 125 15.153 -20.136 -27.073 1.00 72.87 C +ATOM 4110 OD1 ASP B 125 14.527 -20.291 -28.142 1.00 72.87 O +ATOM 4111 OD2 ASP B 125 16.213 -19.481 -26.993 1.00 72.87 O +ATOM 4112 N ASP B 126 12.584 -23.594 -24.968 1.00 61.12 N +ATOM 4113 H ASP B 126 12.352 -23.891 -25.937 1.00 0.00 H +ATOM 4114 CA ASP B 126 12.369 -24.538 -23.866 1.00 61.12 C +ATOM 4115 HA ASP B 126 12.068 -25.489 -24.307 1.00 0.00 H +ATOM 4116 C ASP B 126 11.293 -24.009 -22.939 1.00 61.12 C +ATOM 4117 O ASP B 126 10.233 -24.615 -22.789 1.00 61.12 O +ATOM 4118 CB ASP B 126 13.654 -24.753 -23.041 1.00159.99 C +ATOM 4119 HB1 ASP B 126 13.898 -23.821 -22.531 1.00 0.00 H +ATOM 4120 HB2 ASP B 126 13.465 -25.532 -22.302 1.00 0.00 H +ATOM 4121 CG ASP B 126 14.846 -25.167 -23.883 1.00159.99 C +ATOM 4122 OD1 ASP B 126 14.713 -26.106 -24.695 1.00159.99 O +ATOM 4123 OD2 ASP B 126 15.926 -24.560 -23.714 1.00159.99 O +ATOM 4124 N VAL B 127 11.617 -22.905 -22.273 1.00 48.94 N +ATOM 4125 H VAL B 127 12.561 -22.499 -22.435 1.00 0.00 H +ATOM 4126 CA VAL B 127 10.742 -22.230 -21.336 1.00 48.94 C +ATOM 4127 HA VAL B 127 10.664 -22.885 -20.468 1.00 0.00 H +ATOM 4128 C VAL B 127 9.312 -22.048 -21.842 1.00 48.94 C +ATOM 4129 O VAL B 127 9.060 -21.489 -22.911 1.00 48.94 O +ATOM 4130 CB VAL B 127 11.354 -20.875 -20.906 1.00 9.22 C +ATOM 4131 HB VAL B 127 11.363 -20.210 -21.770 1.00 0.00 H +ATOM 4132 CG1 VAL B 127 10.514 -20.208 -19.811 1.00 9.22 C +ATOM 4133 1HG1 VAL B 127 9.506 -20.031 -20.185 1.00 0.00 H +ATOM 4134 2HG1 VAL B 127 10.470 -20.862 -18.940 1.00 0.00 H +ATOM 4135 3HG1 VAL B 127 10.971 -19.259 -19.532 1.00 0.00 H +ATOM 4136 CG2 VAL B 127 12.777 -21.094 -20.416 1.00 9.22 C +ATOM 4137 1HG2 VAL B 127 12.766 -21.775 -19.565 1.00 0.00 H +ATOM 4138 2HG2 VAL B 127 13.374 -21.524 -21.220 1.00 0.00 H +ATOM 4139 3HG2 VAL B 127 13.207 -20.139 -20.114 1.00 0.00 H +ATOM 4140 N VAL B 128 8.391 -22.579 -21.052 1.00 28.88 N +ATOM 4141 H VAL B 128 8.708 -23.064 -20.189 1.00 0.00 H +ATOM 4142 CA VAL B 128 6.977 -22.524 -21.318 1.00 28.88 C +ATOM 4143 HA VAL B 128 6.758 -21.914 -22.194 1.00 0.00 H +ATOM 4144 C VAL B 128 6.317 -21.938 -20.068 1.00 28.88 C +ATOM 4145 O VAL B 128 6.525 -22.402 -18.942 1.00 28.88 O +ATOM 4146 CB VAL B 128 6.457 -23.924 -21.575 1.00 20.46 C +ATOM 4147 HB VAL B 128 6.731 -24.567 -20.739 1.00 0.00 H +ATOM 4148 CG1 VAL B 128 4.949 -23.923 -21.684 1.00 20.46 C +ATOM 4149 1HG1 VAL B 128 4.519 -23.552 -20.754 1.00 0.00 H +ATOM 4150 2HG1 VAL B 128 4.646 -23.277 -22.508 1.00 0.00 H +ATOM 4151 3HG1 VAL B 128 4.599 -24.939 -21.868 1.00 0.00 H +ATOM 4152 CG2 VAL B 128 7.068 -24.450 -22.826 1.00 20.46 C +ATOM 4153 1HG2 VAL B 128 6.801 -23.801 -23.660 1.00 0.00 H +ATOM 4154 2HG2 VAL B 128 8.152 -24.476 -22.716 1.00 0.00 H +ATOM 4155 3HG2 VAL B 128 6.697 -25.457 -23.015 1.00 0.00 H +ATOM 4156 N CYS B 129 5.543 -20.891 -20.277 1.00 21.90 N +ATOM 4157 H CYS B 129 5.419 -20.539 -21.248 1.00 0.00 H +ATOM 4158 CA CYS B 129 4.865 -20.223 -19.198 1.00 21.90 C +ATOM 4159 HA CYS B 129 5.129 -20.636 -18.224 1.00 0.00 H +ATOM 4160 C CYS B 129 3.389 -20.385 -19.458 1.00 21.90 C +ATOM 4161 O CYS B 129 2.906 -20.006 -20.529 1.00 21.90 O +ATOM 4162 CB CYS B 129 5.253 -18.754 -19.213 1.00 19.34 C +ATOM 4163 HB1 CYS B 129 5.290 -18.422 -20.250 1.00 0.00 H +ATOM 4164 HB2 CYS B 129 6.243 -18.658 -18.767 1.00 0.00 H +ATOM 4165 SG CYS B 129 4.141 -17.691 -18.329 1.00 19.34 S +ATOM 4166 HG CYS B 129 4.089 -18.080 -17.006 1.00 0.00 H +ATOM 4167 N THR B 130 2.672 -20.997 -18.519 1.00 2.00 N +ATOM 4168 H THR B 130 3.135 -21.346 -17.655 1.00 0.00 H +ATOM 4169 CA THR B 130 1.242 -21.177 -18.702 1.00 2.00 C +ATOM 4170 HA THR B 130 1.020 -20.884 -19.728 1.00 0.00 H +ATOM 4171 C THR B 130 0.473 -20.314 -17.725 1.00 2.00 C +ATOM 4172 O THR B 130 0.744 -20.318 -16.521 1.00 2.00 O +ATOM 4173 CB THR B 130 0.817 -22.612 -18.509 1.00 24.90 C +ATOM 4174 HB THR B 130 0.912 -22.880 -17.457 1.00 0.00 H +ATOM 4175 OG1 THR B 130 1.645 -23.461 -19.304 1.00 24.90 O +ATOM 4176 HG1 THR B 130 1.367 -24.403 -19.178 1.00 0.00 H +ATOM 4177 CG2 THR B 130 -0.614 -22.773 -18.950 1.00 24.90 C +ATOM 4178 1HG2 THR B 130 -0.703 -22.496 -20.000 1.00 0.00 H +ATOM 4179 2HG2 THR B 130 -0.918 -23.812 -18.820 1.00 0.00 H +ATOM 4180 3HG2 THR B 130 -1.253 -22.128 -18.348 1.00 0.00 H +ATOM 4181 N ARG B 131 -0.475 -19.555 -18.252 1.00 23.85 N +ATOM 4182 H ARG B 131 -0.634 -19.582 -19.279 1.00 0.00 H +ATOM 4183 CA ARG B 131 -1.293 -18.691 -17.435 1.00 23.85 C +ATOM 4184 HA ARG B 131 -1.127 -18.769 -16.361 1.00 0.00 H +ATOM 4185 C ARG B 131 -2.707 -19.111 -17.797 1.00 23.85 C +ATOM 4186 O ARG B 131 -3.030 -19.237 -18.978 1.00 23.85 O +ATOM 4187 CB ARG B 131 -0.983 -17.243 -17.791 1.00 20.40 C +ATOM 4188 HB1 ARG B 131 -1.177 -17.084 -18.852 1.00 0.00 H +ATOM 4189 HB2 ARG B 131 -1.622 -16.584 -17.204 1.00 0.00 H +ATOM 4190 CG ARG B 131 0.484 -16.923 -17.492 1.00 20.40 C +ATOM 4191 HG1 ARG B 131 0.611 -16.884 -16.410 1.00 0.00 H +ATOM 4192 HG2 ARG B 131 1.098 -17.726 -17.900 1.00 0.00 H +ATOM 4193 CD ARG B 131 0.971 -15.612 -18.074 1.00 20.40 C +ATOM 4194 HD1 ARG B 131 0.860 -15.651 -19.158 1.00 0.00 H +ATOM 4195 HD2 ARG B 131 2.025 -15.491 -17.822 1.00 0.00 H +ATOM 4196 NE ARG B 131 0.238 -14.456 -17.573 1.00 20.40 N +ATOM 4197 HE ARG B 131 -0.399 -13.966 -18.233 1.00 0.00 H +ATOM 4198 CZ ARG B 131 0.324 -13.982 -16.335 1.00 20.40 C +ATOM 4199 NH1 ARG B 131 1.107 -14.568 -15.444 1.00 20.40 N +ATOM 4200 1HH1 ARG B 131 1.661 -15.407 -15.711 1.00 0.00 H +ATOM 4201 2HH1 ARG B 131 1.168 -14.190 -14.477 1.00 0.00 H +ATOM 4202 NH2 ARG B 131 -0.326 -12.871 -16.007 1.00 20.40 N +ATOM 4203 1HH2 ARG B 131 -0.900 -12.375 -16.718 1.00 0.00 H +ATOM 4204 2HH2 ARG B 131 -0.261 -12.497 -15.039 1.00 0.00 H +ATOM 4205 N ILE B 132 -3.524 -19.408 -16.790 1.00 18.33 N +ATOM 4206 H ILE B 132 -3.181 -19.305 -15.814 1.00 0.00 H +ATOM 4207 CA ILE B 132 -4.885 -19.873 -17.016 1.00 18.33 C +ATOM 4208 HA ILE B 132 -5.000 -20.111 -18.073 1.00 0.00 H +ATOM 4209 C ILE B 132 -5.882 -18.809 -16.648 1.00 18.33 C +ATOM 4210 O ILE B 132 -5.866 -18.327 -15.535 1.00 18.33 O +ATOM 4211 CB ILE B 132 -5.140 -21.106 -16.162 1.00 2.00 C +ATOM 4212 HB ILE B 132 -4.977 -20.834 -15.119 1.00 0.00 H +ATOM 4213 CG1 ILE B 132 -4.192 -22.203 -16.581 1.00 2.00 C +ATOM 4214 1HG1 ILE B 132 -4.413 -22.496 -17.607 1.00 0.00 H +ATOM 4215 2HG1 ILE B 132 -3.168 -21.834 -16.522 1.00 0.00 H +ATOM 4216 CG2 ILE B 132 -6.566 -21.600 -16.299 1.00 2.00 C +ATOM 4217 1HG2 ILE B 132 -7.253 -20.815 -15.982 1.00 0.00 H +ATOM 4218 2HG2 ILE B 132 -6.762 -21.857 -17.340 1.00 0.00 H +ATOM 4219 3HG2 ILE B 132 -6.706 -22.481 -15.673 1.00 0.00 H +ATOM 4220 CD1 ILE B 132 -4.334 -23.358 -15.714 1.00 2.00 C +ATOM 4221 1HD1 ILE B 132 -4.110 -23.070 -14.687 1.00 0.00 H +ATOM 4222 2HD1 ILE B 132 -5.356 -23.732 -15.773 1.00 0.00 H +ATOM 4223 3HD1 ILE B 132 -3.642 -24.137 -16.033 1.00 0.00 H +ATOM 4224 N TYR B 133 -6.754 -18.448 -17.578 1.00 34.61 N +ATOM 4225 H TYR B 133 -6.726 -18.914 -18.507 1.00 0.00 H +ATOM 4226 CA TYR B 133 -7.751 -17.414 -17.332 1.00 34.61 C +ATOM 4227 HA TYR B 133 -7.450 -16.835 -16.459 1.00 0.00 H +ATOM 4228 C TYR B 133 -9.101 -18.039 -17.048 1.00 34.61 C +ATOM 4229 O TYR B 133 -9.305 -19.211 -17.323 1.00 34.61 O +ATOM 4230 CB TYR B 133 -7.840 -16.482 -18.536 1.00 14.31 C +ATOM 4231 HB1 TYR B 133 -7.885 -17.088 -19.441 1.00 0.00 H +ATOM 4232 HB2 TYR B 133 -8.752 -15.891 -18.451 1.00 0.00 H +ATOM 4233 CG TYR B 133 -6.677 -15.549 -18.645 1.00 14.31 C +ATOM 4234 CD1 TYR B 133 -5.465 -15.965 -19.158 1.00 14.31 C +ATOM 4235 HD1 TYR B 133 -5.367 -16.975 -19.555 1.00 0.00 H +ATOM 4236 CD2 TYR B 133 -6.779 -14.271 -18.165 1.00 14.31 C +ATOM 4237 HD2 TYR B 133 -7.734 -13.923 -17.772 1.00 0.00 H +ATOM 4238 CE1 TYR B 133 -4.379 -15.121 -19.175 1.00 14.31 C +ATOM 4239 HE1 TYR B 133 -3.425 -15.457 -19.582 1.00 0.00 H +ATOM 4240 CE2 TYR B 133 -5.705 -13.420 -18.168 1.00 14.31 C +ATOM 4241 HE2 TYR B 133 -5.805 -12.410 -17.771 1.00 0.00 H +ATOM 4242 CZ TYR B 133 -4.511 -13.844 -18.671 1.00 14.31 C +ATOM 4243 OH TYR B 133 -3.455 -12.966 -18.637 1.00 14.31 O +ATOM 4244 HH TYR B 133 -2.656 -13.398 -19.030 1.00 0.00 H +ATOM 4245 N VAL B 134 -10.037 -17.226 -16.571 1.00 19.88 N +ATOM 4246 H VAL B 134 -9.804 -16.220 -16.447 1.00 0.00 H +ATOM 4247 CA VAL B 134 -11.379 -17.681 -16.212 1.00 19.88 C +ATOM 4248 HA VAL B 134 -11.658 -18.513 -16.859 1.00 0.00 H +ATOM 4249 C VAL B 134 -12.385 -16.537 -16.391 1.00 19.88 C +ATOM 4250 O VAL B 134 -12.133 -15.403 -15.963 1.00 19.88 O +ATOM 4251 CB VAL B 134 -11.388 -18.135 -14.733 1.00 19.92 C +ATOM 4252 HB VAL B 134 -10.585 -17.615 -14.211 1.00 0.00 H +ATOM 4253 CG1 VAL B 134 -12.696 -17.769 -14.058 1.00 19.92 C +ATOM 4254 1HG1 VAL B 134 -12.831 -16.688 -14.093 1.00 0.00 H +ATOM 4255 2HG1 VAL B 134 -13.521 -18.256 -14.578 1.00 0.00 H +ATOM 4256 3HG1 VAL B 134 -12.673 -18.101 -13.020 1.00 0.00 H +ATOM 4257 CG2 VAL B 134 -11.144 -19.624 -14.644 1.00 19.92 C +ATOM 4258 1HG2 VAL B 134 -11.929 -20.152 -15.185 1.00 0.00 H +ATOM 4259 2HG2 VAL B 134 -10.175 -19.859 -15.085 1.00 0.00 H +ATOM 4260 3HG2 VAL B 134 -11.153 -19.930 -13.598 1.00 0.00 H +ATOM 4261 N ARG B 135 -13.526 -16.830 -17.001 1.00 49.79 N +ATOM 4262 H ARG B 135 -13.704 -17.800 -17.332 1.00 0.00 H +ATOM 4263 CA ARG B 135 -14.528 -15.796 -17.207 1.00 49.79 C +ATOM 4264 HA ARG B 135 -14.111 -15.050 -17.883 1.00 0.00 H +ATOM 4265 C ARG B 135 -14.870 -15.109 -15.893 1.00 49.79 C +ATOM 4266 O ARG B 135 -15.145 -15.774 -14.890 1.00 49.79 O +ATOM 4267 CB ARG B 135 -15.782 -16.375 -17.859 1.00 61.92 C +ATOM 4268 HB1 ARG B 135 -15.941 -17.382 -17.474 1.00 0.00 H +ATOM 4269 HB2 ARG B 135 -16.633 -15.748 -17.594 1.00 0.00 H +ATOM 4270 CG ARG B 135 -15.685 -16.445 -19.368 1.00 61.92 C +ATOM 4271 HG1 ARG B 135 -15.439 -15.454 -19.750 1.00 0.00 H +ATOM 4272 HG2 ARG B 135 -14.892 -17.143 -19.636 1.00 0.00 H +ATOM 4273 CD ARG B 135 -16.985 -16.909 -20.011 1.00 61.92 C +ATOM 4274 HD1 ARG B 135 -17.820 -16.394 -19.537 1.00 0.00 H +ATOM 4275 HD2 ARG B 135 -17.091 -17.984 -19.863 1.00 0.00 H +ATOM 4276 NE ARG B 135 -16.998 -16.620 -21.447 1.00 61.92 N +ATOM 4277 HE ARG B 135 -17.256 -15.656 -21.741 1.00 0.00 H +ATOM 4278 CZ ARG B 135 -16.705 -17.497 -22.404 1.00 61.92 C +ATOM 4279 NH1 ARG B 135 -16.373 -18.746 -22.106 1.00 61.92 N +ATOM 4280 1HH1 ARG B 135 -16.339 -19.052 -21.113 1.00 0.00 H +ATOM 4281 2HH1 ARG B 135 -16.147 -19.419 -22.866 1.00 0.00 H +ATOM 4282 NH2 ARG B 135 -16.726 -17.110 -23.669 1.00 61.92 N +ATOM 4283 1HH2 ARG B 135 -16.970 -16.128 -23.908 1.00 0.00 H +ATOM 4284 2HH2 ARG B 135 -16.499 -17.788 -24.424 1.00 0.00 H +ATOM 4285 N GLU B 136 -14.783 -13.781 -15.888 1.00 81.57 N +ATOM 4286 H GLU B 136 -14.495 -13.292 -16.760 1.00 0.00 H +ATOM 4287 CA GLU B 136 -15.078 -12.989 -14.700 1.00 81.57 C +ATOM 4288 HA GLU B 136 -14.499 -13.403 -13.875 1.00 0.00 H +ATOM 4289 C GLU B 136 -16.551 -13.068 -14.331 1.00 81.57 C +ATOM 4290 O GLU B 136 -17.392 -12.634 -15.145 1.00 81.57 O +ATOM 4291 CB GLU B 136 -14.674 -11.532 -14.918 1.00 93.38 C +ATOM 4292 HB1 GLU B 136 -13.611 -11.504 -15.155 1.00 0.00 H +ATOM 4293 HB2 GLU B 136 -15.244 -11.142 -15.761 1.00 0.00 H +ATOM 4294 CG GLU B 136 -14.918 -10.634 -13.724 1.00 93.38 C +ATOM 4295 HG1 GLU B 136 -15.979 -10.662 -13.474 1.00 0.00 H +ATOM 4296 HG2 GLU B 136 -14.337 -11.005 -12.880 1.00 0.00 H +ATOM 4297 CD GLU B 136 -14.518 -9.200 -14.000 1.00 93.38 C +ATOM 4298 OE1 GLU B 136 -13.325 -8.962 -14.309 1.00 93.38 O +ATOM 4299 OE2 GLU B 136 -15.396 -8.313 -13.914 1.00 93.38 O +ATOM 4300 OXT GLU B 136 -16.843 -13.580 -13.231 1.00 81.57 O +TER +END diff --git a/examples/6ahs_ligand.sdf b/examples/6ahs_ligand.sdf new file mode 100644 index 0000000000000000000000000000000000000000..92aea2a1c7c37695ea8aa51bfbfee742914e56d2 --- /dev/null +++ b/examples/6ahs_ligand.sdf @@ -0,0 +1,97 @@ +6ahs_ligand + -I-interpret- + + 44 47 0 0 0 0 0 0 0 0999 V2000 + -12.3770 21.8080 53.5010 C 0 0 0 0 0 + -13.7990 19.8830 53.8470 C 0 0 0 0 0 + -12.7140 27.6870 53.9730 C 0 0 0 0 0 + -14.5790 28.9380 54.4000 C 0 0 0 0 0 + -15.0000 26.1900 58.7440 C 0 0 0 0 0 + -10.5140 22.1070 55.1220 O 0 0 0 0 0 + -11.1780 22.7720 54.0310 S 0 0 0 0 0 + -10.2040 22.9400 53.0000 O 0 0 0 0 0 + -12.7440 20.6930 54.2570 C 0 0 0 0 0 + -13.0670 22.0720 52.3070 C 0 0 0 0 0 + -12.6220 23.4480 51.2580 Cl 0 0 0 0 0 + -14.1300 21.2760 51.9160 C 0 0 0 0 0 + -14.4890 20.1760 52.6790 C 0 0 0 0 0 + -11.7830 24.2640 54.5210 N 0 0 0 0 0 + -11.7700 25.3520 53.7050 C 0 0 0 0 0 + -12.5570 24.4620 55.6400 C 0 0 0 0 0 + -12.9850 23.6850 56.7070 C 0 0 0 0 0 + -13.0050 25.7840 55.5680 C 0 0 0 0 0 + -13.7490 26.3750 56.5810 C 0 0 0 0 0 + -14.1450 25.5950 57.6610 C 0 0 0 0 0 + -13.7760 24.2500 57.7130 C 0 0 0 0 0 + -12.3430 26.3420 54.5030 C 0 0 0 0 0 + -14.1740 27.8640 53.8610 N 0 0 0 0 0 + -12.3600 28.8800 54.9120 C 0 0 0 0 0 + -13.6180 29.6030 54.9940 N 0 0 0 0 0 + -16.0210 29.3400 54.4520 C 0 0 0 0 0 + -14.0838 19.0169 54.4444 H 0 0 0 0 0 + -12.1648 27.7040 53.0316 H 0 0 0 0 0 + -14.4736 27.0274 59.2019 H 0 0 0 0 0 + -15.9379 26.5405 58.3133 H 0 0 0 0 0 + -15.2065 25.4321 59.4997 H 0 0 0 0 0 + -12.2019 20.4558 55.1724 H 0 0 0 0 0 + -14.6845 21.5143 51.0083 H 0 0 0 0 0 + -15.3149 19.5397 52.3611 H 0 0 0 0 0 + -11.4030 25.4307 52.6817 H 0 0 0 0 0 + -12.7045 22.6331 56.7614 H 0 0 0 0 0 + -14.0172 27.4303 56.5300 H 0 0 0 0 0 + -14.1081 23.6324 58.5475 H 0 0 0 0 0 + -11.5409 29.4916 54.5336 H 0 0 0 0 0 + -11.9880 28.5603 55.8854 H 0 0 0 0 0 + -13.7372 30.5065 55.4522 H 0 0 0 0 0 + -16.4083 29.4311 53.4372 H 0 0 0 0 0 + -16.5888 28.5825 54.9924 H 0 0 0 0 0 + -16.1116 30.2979 54.9641 H 0 0 0 0 0 + 7 1 1 0 0 0 + 1 9 4 0 0 0 + 1 10 4 0 0 0 + 9 2 4 0 0 0 + 2 13 4 0 0 0 + 22 3 1 0 0 0 + 3 23 1 0 0 0 + 3 24 1 0 0 0 + 23 4 2 0 0 0 + 4 25 1 0 0 0 + 4 26 1 0 0 0 + 20 5 1 0 0 0 + 7 6 2 0 0 0 + 7 8 2 0 0 0 + 14 7 1 0 0 0 + 10 11 1 0 0 0 + 10 12 4 0 0 0 + 12 13 4 0 0 0 + 15 14 4 0 0 0 + 16 14 4 0 0 0 + 22 15 4 0 0 0 + 16 17 4 0 0 0 + 18 16 4 0 0 0 + 17 21 4 0 0 0 + 19 18 4 0 0 0 + 18 22 4 0 0 0 + 19 20 4 0 0 0 + 20 21 4 0 0 0 + 24 25 1 0 0 0 + 2 27 1 0 0 0 + 3 28 1 0 0 0 + 5 29 1 0 0 0 + 5 30 1 0 0 0 + 5 31 1 0 0 0 + 9 32 1 0 0 0 + 12 33 1 0 0 0 + 13 34 1 0 0 0 + 15 35 1 0 0 0 + 17 36 1 0 0 0 + 19 37 1 0 0 0 + 21 38 1 0 0 0 + 24 39 1 0 0 0 + 24 40 1 0 0 0 + 25 41 1 0 0 0 + 26 42 1 0 0 0 + 26 43 1 0 0 0 + 26 44 1 0 0 0 +M END +$$$$ diff --git a/examples/6ahs_protein_processed.pdb b/examples/6ahs_protein_processed.pdb new file mode 100644 index 0000000000000000000000000000000000000000..348f706cab6d1cdb47ec43b4e8370dae4a8b7801 --- /dev/null +++ b/examples/6ahs_protein_processed.pdb @@ -0,0 +1,3419 @@ +ATOM 1 N ILE A 16 -10.720 17.149 45.544 1.00 0.00 N +ATOM 2 CA ILE A 16 -11.784 16.092 45.593 1.00 0.00 C +ATOM 3 C ILE A 16 -11.204 14.753 46.093 1.00 0.00 C +ATOM 4 O ILE A 16 -10.196 14.287 45.538 1.00 0.00 O +ATOM 5 CB ILE A 16 -12.451 15.864 44.227 1.00 0.00 C +ATOM 6 CG1 ILE A 16 -13.113 17.144 43.690 1.00 0.00 C +ATOM 7 CG2 ILE A 16 -13.431 14.681 44.283 1.00 0.00 C +ATOM 8 CD1 ILE A 16 -14.325 17.610 44.337 1.00 0.00 C +ATOM 9 HA ILE A 16 -12.458 16.415 46.211 1.00 0.00 H +ATOM 10 HB ILE A 16 -11.754 15.632 43.594 1.00 0.00 H +ATOM 11 HG12 ILE A 16 -12.458 17.858 43.736 1.00 0.00 H +ATOM 12 HG13 ILE A 16 -13.313 17.003 42.751 1.00 0.00 H +ATOM 13 HG21 ILE A 16 -13.839 14.557 43.412 1.00 0.00 H +ATOM 14 HG22 ILE A 16 -12.952 13.875 44.533 1.00 0.00 H +ATOM 15 HG23 ILE A 16 -14.121 14.863 44.939 1.00 0.00 H +ATOM 16 HD11 ILE A 16 -14.634 18.420 43.902 1.00 0.00 H +ATOM 17 HD12 ILE A 16 -15.010 16.927 44.271 1.00 0.00 H +ATOM 18 HD13 ILE A 16 -14.142 17.795 45.271 1.00 0.00 H +ATOM 19 N ILE A 17 -11.677 14.294 47.298 1.00 0.00 N +ATOM 20 CA ILE A 17 -11.324 12.999 47.850 1.00 0.00 C +ATOM 21 C ILE A 17 -12.143 11.867 47.257 1.00 0.00 C +ATOM 22 O ILE A 17 -13.381 11.983 47.104 1.00 0.00 O +ATOM 23 CB ILE A 17 -11.532 12.951 49.395 1.00 0.00 C +ATOM 24 CG1 ILE A 17 -10.930 14.183 50.051 1.00 0.00 C +ATOM 25 CG2 ILE A 17 -10.924 11.686 49.939 1.00 0.00 C +ATOM 26 CD1 ILE A 17 -9.460 14.447 49.737 1.00 0.00 C +ATOM 27 H ILE A 17 -12.211 14.748 47.797 1.00 0.00 H +ATOM 28 HA ILE A 17 -10.388 12.881 47.626 1.00 0.00 H +ATOM 29 HB ILE A 17 -12.481 12.950 49.596 1.00 0.00 H +ATOM 30 HG12 ILE A 17 -11.446 14.958 49.780 1.00 0.00 H +ATOM 31 HG13 ILE A 17 -11.028 14.098 51.012 1.00 0.00 H +ATOM 32 HG21 ILE A 17 -11.051 11.653 50.900 1.00 0.00 H +ATOM 33 HG22 ILE A 17 -11.353 10.918 49.530 1.00 0.00 H +ATOM 34 HG23 ILE A 17 -9.975 11.671 49.738 1.00 0.00 H +ATOM 35 HD11 ILE A 17 -9.169 15.249 50.198 1.00 0.00 H +ATOM 36 HD12 ILE A 17 -8.925 13.693 50.032 1.00 0.00 H +ATOM 37 HD13 ILE A 17 -9.350 14.567 48.781 1.00 0.00 H +ATOM 38 N ASP A 18 -11.453 10.803 46.854 1.00 0.00 N +ATOM 39 CA ASP A 18 -12.100 9.589 46.383 1.00 0.00 C +ATOM 40 C ASP A 18 -13.104 9.947 45.265 1.00 0.00 C +ATOM 41 O ASP A 18 -14.207 9.484 45.280 1.00 0.00 O +ATOM 42 CB ASP A 18 -12.829 8.880 47.515 1.00 0.00 C +ATOM 43 CG ASP A 18 -12.843 7.390 47.352 1.00 0.00 C +ATOM 44 OD1 ASP A 18 -12.374 6.842 46.289 1.00 0.00 O +ATOM 45 OD2 ASP A 18 -13.324 6.741 48.247 1.00 0.00 O +ATOM 46 H ASP A 18 -10.594 10.768 46.847 1.00 0.00 H +ATOM 47 HA ASP A 18 -11.418 8.990 46.040 1.00 0.00 H +ATOM 48 HB2 ASP A 18 -12.406 9.105 48.358 1.00 0.00 H +ATOM 49 HB3 ASP A 18 -13.742 9.205 47.560 1.00 0.00 H +ATOM 50 N GLY A 19 -12.578 10.581 44.220 1.00 0.00 N +ATOM 51 CA GLY A 19 -13.318 10.988 43.100 1.00 0.00 C +ATOM 52 C GLY A 19 -12.828 10.287 41.837 1.00 0.00 C +ATOM 53 O GLY A 19 -12.060 9.299 41.884 1.00 0.00 O +ATOM 54 H GLY A 19 -11.743 10.781 44.168 1.00 0.00 H +ATOM 55 HA2 GLY A 19 -14.257 10.791 43.240 1.00 0.00 H +ATOM 56 HA3 GLY A 19 -13.243 11.949 42.990 1.00 0.00 H +ATOM 57 N TYR A 20 -13.225 10.851 40.725 1.00 0.00 N +ATOM 58 CA TYR A 20 -12.898 10.302 39.402 1.00 0.00 C +ATOM 59 C TYR A 20 -12.597 11.497 38.502 1.00 0.00 C +ATOM 60 O TYR A 20 -13.120 12.570 38.721 1.00 0.00 O +ATOM 61 CB TYR A 20 -14.055 9.465 38.793 1.00 0.00 C +ATOM 62 CG TYR A 20 -15.411 10.138 38.651 1.00 0.00 C +ATOM 63 CD1 TYR A 20 -16.228 10.326 39.753 1.00 0.00 C +ATOM 64 CD2 TYR A 20 -15.859 10.624 37.421 1.00 0.00 C +ATOM 65 CE1 TYR A 20 -17.458 10.911 39.655 1.00 0.00 C +ATOM 66 CE2 TYR A 20 -17.078 11.253 37.307 1.00 0.00 C +ATOM 67 CZ TYR A 20 -17.874 11.420 38.450 1.00 0.00 C +ATOM 68 OH TYR A 20 -19.092 12.042 38.389 1.00 0.00 O +ATOM 69 H TYR A 20 -13.697 11.570 40.699 1.00 0.00 H +ATOM 70 HA TYR A 20 -12.144 9.697 39.482 1.00 0.00 H +ATOM 71 HB2 TYR A 20 -13.776 9.165 37.914 1.00 0.00 H +ATOM 72 HB3 TYR A 20 -14.170 8.672 39.340 1.00 0.00 H +ATOM 73 HD1 TYR A 20 -15.929 10.045 40.588 1.00 0.00 H +ATOM 74 HD2 TYR A 20 -15.325 10.521 36.667 1.00 0.00 H +ATOM 75 HE1 TYR A 20 -18.011 10.964 40.401 1.00 0.00 H +ATOM 76 HE2 TYR A 20 -17.371 11.564 36.481 1.00 0.00 H +ATOM 77 HH TYR A 20 -19.672 11.559 38.758 1.00 0.00 H +ATOM 78 N LYS A 21 -11.842 11.291 37.428 1.00 0.00 N +ATOM 79 CA LYS A 21 -11.670 12.347 36.470 1.00 0.00 C +ATOM 80 C LYS A 21 -13.008 12.618 35.738 1.00 0.00 C +ATOM 81 O LYS A 21 -13.578 11.688 35.097 1.00 0.00 O +ATOM 82 CB LYS A 21 -10.590 11.978 35.414 1.00 0.00 C +ATOM 83 CG LYS A 21 -9.198 11.795 35.969 1.00 0.00 C +ATOM 84 CD LYS A 21 -8.239 11.226 34.878 1.00 0.00 C +ATOM 85 CE LYS A 21 -6.965 10.678 35.479 1.00 0.00 C +ATOM 86 NZ LYS A 21 -5.755 11.473 35.088 1.00 0.00 N +ATOM 87 H LYS A 21 -11.432 10.557 37.246 1.00 0.00 H +ATOM 88 HA LYS A 21 -11.383 13.139 36.951 1.00 0.00 H +ATOM 89 HB2 LYS A 21 -10.857 11.159 34.969 1.00 0.00 H +ATOM 90 HB3 LYS A 21 -10.566 12.673 34.738 1.00 0.00 H +ATOM 91 HG2 LYS A 21 -8.860 12.645 36.292 1.00 0.00 H +ATOM 92 HG3 LYS A 21 -9.224 11.193 36.729 1.00 0.00 H +ATOM 93 HD2 LYS A 21 -8.691 10.524 34.384 1.00 0.00 H +ATOM 94 HD3 LYS A 21 -8.022 11.925 34.242 1.00 0.00 H +ATOM 95 HE2 LYS A 21 -7.044 10.671 36.446 1.00 0.00 H +ATOM 96 HE3 LYS A 21 -6.848 9.757 35.197 1.00 0.00 H +ATOM 97 HZ1 LYS A 21 -5.034 10.953 35.123 1.00 0.00 H +ATOM 98 HZ2 LYS A 21 -5.858 11.782 34.260 1.00 0.00 H +ATOM 99 HZ3 LYS A 21 -5.654 12.156 35.649 1.00 0.00 H +ATOM 100 N CYS A 22 -13.459 13.882 35.781 1.00 0.00 N +ATOM 101 CA CYS A 22 -14.691 14.317 35.152 1.00 0.00 C +ATOM 102 C CYS A 22 -14.587 14.044 33.677 1.00 0.00 C +ATOM 103 O CYS A 22 -13.545 14.227 33.094 1.00 0.00 O +ATOM 104 CB CYS A 22 -14.907 15.820 35.349 1.00 0.00 C +ATOM 105 SG CYS A 22 -14.894 16.380 37.108 1.00 0.00 S +ATOM 106 H CYS A 22 -13.041 14.514 36.187 1.00 0.00 H +ATOM 107 HA CYS A 22 -15.434 13.839 35.552 1.00 0.00 H +ATOM 108 HB2 CYS A 22 -14.216 16.299 34.865 1.00 0.00 H +ATOM 109 HB3 CYS A 22 -15.756 16.067 34.950 1.00 0.00 H +ATOM 110 N LYS A 23 -15.686 13.645 33.094 1.00 0.00 N +ATOM 111 CA LYS A 23 -15.742 13.324 31.686 1.00 0.00 C +ATOM 112 C LYS A 23 -15.555 14.573 30.826 1.00 0.00 C +ATOM 113 O LYS A 23 -16.132 15.641 31.083 1.00 0.00 O +ATOM 114 CB LYS A 23 -17.086 12.657 31.403 1.00 0.00 C +ATOM 115 CG LYS A 23 -17.095 11.742 30.218 1.00 0.00 C +ATOM 116 CD LYS A 23 -18.382 10.918 30.216 1.00 0.00 C +ATOM 117 CE LYS A 23 -18.740 10.498 28.794 1.00 0.00 C +ATOM 118 NZ LYS A 23 -17.868 9.422 28.391 1.00 0.00 N +ATOM 119 H LYS A 23 -16.435 13.550 33.506 1.00 0.00 H +ATOM 120 HA LYS A 23 -15.019 12.718 31.459 1.00 0.00 H +ATOM 121 HB2 LYS A 23 -17.354 12.153 32.187 1.00 0.00 H +ATOM 122 HB3 LYS A 23 -17.754 13.348 31.268 1.00 0.00 H +ATOM 123 HG2 LYS A 23 -17.029 12.258 29.399 1.00 0.00 H +ATOM 124 HG3 LYS A 23 -16.324 11.154 30.246 1.00 0.00 H +ATOM 125 HD2 LYS A 23 -18.271 10.132 30.774 1.00 0.00 H +ATOM 126 HD3 LYS A 23 -19.106 11.437 30.599 1.00 0.00 H +ATOM 127 HE2 LYS A 23 -19.666 10.213 28.752 1.00 0.00 H +ATOM 128 HE3 LYS A 23 -18.647 11.250 28.189 1.00 0.00 H +ATOM 129 HZ1 LYS A 23 -18.108 9.132 27.585 1.00 0.00 H +ATOM 130 HZ2 LYS A 23 -17.028 9.715 28.363 1.00 0.00 H +ATOM 131 HZ3 LYS A 23 -17.930 8.755 28.976 1.00 0.00 H +ATOM 132 N GLU A 24 -14.704 14.455 29.827 1.00 0.00 N +ATOM 133 CA GLU A 24 -14.488 15.517 28.841 1.00 0.00 C +ATOM 134 C GLU A 24 -15.831 16.110 28.400 1.00 0.00 C +ATOM 135 O GLU A 24 -16.749 15.360 28.159 1.00 0.00 O +ATOM 136 CB GLU A 24 -13.803 14.864 27.618 1.00 0.00 C +ATOM 137 CG GLU A 24 -13.524 15.804 26.471 1.00 0.00 C +ATOM 138 CD GLU A 24 -12.373 16.745 26.766 1.00 0.00 C +ATOM 139 OE1 GLU A 24 -11.677 16.548 27.791 1.00 0.00 O +ATOM 140 OE2 GLU A 24 -12.126 17.643 25.940 1.00 0.00 O +ATOM 141 H GLU A 24 -14.226 13.753 29.693 1.00 0.00 H +ATOM 142 HA GLU A 24 -13.946 16.227 29.220 1.00 0.00 H +ATOM 143 HB2 GLU A 24 -12.966 14.468 27.906 1.00 0.00 H +ATOM 144 HB3 GLU A 24 -14.364 14.140 27.297 1.00 0.00 H +ATOM 145 HG2 GLU A 24 -13.322 15.288 25.675 1.00 0.00 H +ATOM 146 HG3 GLU A 24 -14.321 16.322 26.279 1.00 0.00 H +ATOM 147 N GLY A 25 -15.977 17.443 28.470 1.00 0.00 N +ATOM 148 CA GLY A 25 -17.188 18.165 27.994 1.00 0.00 C +ATOM 149 C GLY A 25 -18.371 18.255 28.953 1.00 0.00 C +ATOM 150 O GLY A 25 -19.295 19.004 28.730 1.00 0.00 O +ATOM 151 H GLY A 25 -15.375 17.963 28.797 1.00 0.00 H +ATOM 152 HA2 GLY A 25 -16.925 19.068 27.756 1.00 0.00 H +ATOM 153 HA3 GLY A 25 -17.493 17.735 27.180 1.00 0.00 H +ATOM 154 N SER A 26 -18.366 17.447 30.008 1.00 0.00 N +ATOM 155 CA SER A 26 -19.496 17.395 30.920 1.00 0.00 C +ATOM 156 C SER A 26 -19.545 18.578 31.962 1.00 0.00 C +ATOM 157 O SER A 26 -20.564 18.749 32.668 1.00 0.00 O +ATOM 158 CB SER A 26 -19.488 16.071 31.684 1.00 0.00 C +ATOM 159 OG SER A 26 -19.997 15.017 30.894 1.00 0.00 O +ATOM 160 H SER A 26 -17.716 16.921 30.211 1.00 0.00 H +ATOM 161 HA SER A 26 -20.284 17.479 30.361 1.00 0.00 H +ATOM 162 HB2 SER A 26 -18.583 15.861 31.962 1.00 0.00 H +ATOM 163 HB3 SER A 26 -20.019 16.158 32.491 1.00 0.00 H +ATOM 164 HG SER A 26 -19.934 14.294 31.317 1.00 0.00 H +ATOM 165 N HIS A 27 -18.449 19.353 32.058 1.00 0.00 N +ATOM 166 CA HIS A 27 -18.353 20.424 33.050 1.00 0.00 C +ATOM 167 C HIS A 27 -17.876 21.729 32.461 1.00 0.00 C +ATOM 168 O HIS A 27 -16.873 22.271 32.873 1.00 0.00 O +ATOM 169 CB HIS A 27 -17.531 19.948 34.265 1.00 0.00 C +ATOM 170 CG HIS A 27 -18.004 18.654 34.788 1.00 0.00 C +ATOM 171 ND1 HIS A 27 -18.930 18.552 35.825 1.00 0.00 N +ATOM 172 CD2 HIS A 27 -17.887 17.409 34.268 1.00 0.00 C +ATOM 173 CE1 HIS A 27 -19.283 17.284 35.958 1.00 0.00 C +ATOM 174 NE2 HIS A 27 -18.643 16.569 35.042 1.00 0.00 N +ATOM 175 H HIS A 27 -17.756 19.269 31.556 1.00 0.00 H +ATOM 176 HA HIS A 27 -19.246 20.625 33.370 1.00 0.00 H +ATOM 177 HB2 HIS A 27 -16.598 19.870 34.011 1.00 0.00 H +ATOM 178 HB3 HIS A 27 -17.579 20.615 34.967 1.00 0.00 H +ATOM 179 HD1 HIS A 27 -19.224 19.206 36.300 1.00 0.00 H +ATOM 180 HD2 HIS A 27 -17.386 17.169 33.523 1.00 0.00 H +ATOM 181 HE1 HIS A 27 -19.880 16.950 36.588 1.00 0.00 H +ATOM 182 HE2 HIS A 27 -18.694 15.716 34.949 1.00 0.00 H +ATOM 183 N PRO A 28 -18.567 22.214 31.399 1.00 0.00 N +ATOM 184 CA PRO A 28 -18.063 23.362 30.632 1.00 0.00 C +ATOM 185 C PRO A 28 -18.241 24.667 31.361 1.00 0.00 C +ATOM 186 O PRO A 28 -17.679 25.638 30.983 1.00 0.00 O +ATOM 187 CB PRO A 28 -18.923 23.335 29.354 1.00 0.00 C +ATOM 188 CG PRO A 28 -20.216 22.762 29.819 1.00 0.00 C +ATOM 189 CD PRO A 28 -19.823 21.703 30.843 1.00 0.00 C +ATOM 190 HA PRO A 28 -17.109 23.298 30.467 1.00 0.00 H +ATOM 191 HB2 PRO A 28 -19.039 24.223 28.982 1.00 0.00 H +ATOM 192 HB3 PRO A 28 -18.518 22.789 28.662 1.00 0.00 H +ATOM 193 HG2 PRO A 28 -20.781 23.443 30.216 1.00 0.00 H +ATOM 194 HG3 PRO A 28 -20.714 22.373 29.083 1.00 0.00 H +ATOM 195 HD2 PRO A 28 -20.501 21.600 31.529 1.00 0.00 H +ATOM 196 HD3 PRO A 28 -19.703 20.834 30.430 1.00 0.00 H +ATOM 197 N TRP A 29 -18.862 24.627 32.529 1.00 0.00 N +ATOM 198 CA TRP A 29 -19.035 25.795 33.317 1.00 0.00 C +ATOM 199 C TRP A 29 -17.946 25.931 34.392 1.00 0.00 C +ATOM 200 O TRP A 29 -17.888 26.959 35.098 1.00 0.00 O +ATOM 201 CB TRP A 29 -20.436 25.732 34.011 1.00 0.00 C +ATOM 202 CG TRP A 29 -20.698 24.419 34.573 1.00 0.00 C +ATOM 203 CD1 TRP A 29 -20.145 23.879 35.769 1.00 0.00 C +ATOM 204 CD2 TRP A 29 -21.558 23.441 34.071 1.00 0.00 C +ATOM 205 NE1 TRP A 29 -20.584 22.647 35.957 1.00 0.00 N +ATOM 206 CE2 TRP A 29 -21.484 22.332 34.953 1.00 0.00 C +ATOM 207 CE3 TRP A 29 -22.399 23.371 32.971 1.00 0.00 C +ATOM 208 CZ2 TRP A 29 -22.137 21.176 34.722 1.00 0.00 C +ATOM 209 CZ3 TRP A 29 -23.104 22.227 32.783 1.00 0.00 C +ATOM 210 CH2 TRP A 29 -22.885 21.100 33.597 1.00 0.00 C +ATOM 211 H TRP A 29 -19.191 23.912 32.875 1.00 0.00 H +ATOM 212 HA TRP A 29 -18.971 26.566 32.732 1.00 0.00 H +ATOM 213 HB2 TRP A 29 -20.480 26.400 34.713 1.00 0.00 H +ATOM 214 HB3 TRP A 29 -21.127 25.952 33.367 1.00 0.00 H +ATOM 215 HD1 TRP A 29 -19.560 24.328 36.335 1.00 0.00 H +ATOM 216 HE1 TRP A 29 -20.349 22.125 36.599 1.00 0.00 H +ATOM 217 HE3 TRP A 29 -22.477 24.085 32.381 1.00 0.00 H +ATOM 218 HZ2 TRP A 29 -22.076 20.460 35.312 1.00 0.00 H +ATOM 219 HZ3 TRP A 29 -23.741 22.187 32.107 1.00 0.00 H +ATOM 220 HH2 TRP A 29 -23.263 20.285 33.356 1.00 0.00 H +ATOM 221 N GLN A 30 -17.143 24.881 34.623 1.00 0.00 N +ATOM 222 CA GLN A 30 -16.124 24.975 35.689 1.00 0.00 C +ATOM 223 C GLN A 30 -15.080 26.022 35.282 1.00 0.00 C +ATOM 224 O GLN A 30 -14.613 26.019 34.161 1.00 0.00 O +ATOM 225 CB GLN A 30 -15.442 23.646 35.900 1.00 0.00 C +ATOM 226 CG GLN A 30 -14.284 23.706 36.855 1.00 0.00 C +ATOM 227 CD GLN A 30 -14.751 23.623 38.283 1.00 0.00 C +ATOM 228 OE1 GLN A 30 -15.575 22.820 38.590 1.00 0.00 O +ATOM 229 NE2 GLN A 30 -14.123 24.396 39.178 1.00 0.00 N +ATOM 230 H GLN A 30 -17.166 24.135 34.196 1.00 0.00 H +ATOM 231 HA GLN A 30 -16.558 25.231 36.518 1.00 0.00 H +ATOM 232 HB2 GLN A 30 -16.092 23.007 36.232 1.00 0.00 H +ATOM 233 HB3 GLN A 30 -15.128 23.313 35.045 1.00 0.00 H +ATOM 234 HG2 GLN A 30 -13.671 22.978 36.670 1.00 0.00 H +ATOM 235 HG3 GLN A 30 -13.793 24.532 36.720 1.00 0.00 H +ATOM 236 HE21 GLN A 30 -13.533 24.965 38.916 1.00 0.00 H +ATOM 237 HE22 GLN A 30 -14.309 24.324 40.014 1.00 0.00 H +ATOM 238 N VAL A 31 -14.698 26.887 36.200 1.00 0.00 N +ATOM 239 CA VAL A 31 -13.538 27.698 36.031 1.00 0.00 C +ATOM 240 C VAL A 31 -12.615 27.586 37.207 1.00 0.00 C +ATOM 241 O VAL A 31 -12.991 27.061 38.264 1.00 0.00 O +ATOM 242 CB VAL A 31 -13.862 29.163 35.763 1.00 0.00 C +ATOM 243 CG1 VAL A 31 -14.897 29.285 34.703 1.00 0.00 C +ATOM 244 CG2 VAL A 31 -14.331 29.862 36.992 1.00 0.00 C +ATOM 245 H VAL A 31 -15.114 27.014 36.942 1.00 0.00 H +ATOM 246 HA VAL A 31 -13.092 27.353 35.242 1.00 0.00 H +ATOM 247 HB VAL A 31 -13.040 29.585 35.467 1.00 0.00 H +ATOM 248 HG11 VAL A 31 -15.091 30.222 34.546 1.00 0.00 H +ATOM 249 HG12 VAL A 31 -14.571 28.881 33.884 1.00 0.00 H +ATOM 250 HG13 VAL A 31 -15.706 28.831 34.987 1.00 0.00 H +ATOM 251 HG21 VAL A 31 -14.527 30.789 36.783 1.00 0.00 H +ATOM 252 HG22 VAL A 31 -15.133 29.430 37.324 1.00 0.00 H +ATOM 253 HG23 VAL A 31 -13.639 29.823 37.670 1.00 0.00 H +ATOM 254 N ALA A 32 -11.350 27.882 36.954 1.00 0.00 N +ATOM 255 CA ALA A 32 -10.348 28.015 38.052 1.00 0.00 C +ATOM 256 C ALA A 32 -10.095 29.469 38.284 1.00 0.00 C +ATOM 257 O ALA A 32 -9.817 30.234 37.340 1.00 0.00 O +ATOM 258 CB ALA A 32 -9.054 27.333 37.699 1.00 0.00 C +ATOM 259 H ALA A 32 -11.034 28.013 36.165 1.00 0.00 H +ATOM 260 HA ALA A 32 -10.699 27.592 38.851 1.00 0.00 H +ATOM 261 HB1 ALA A 32 -8.424 27.436 38.429 1.00 0.00 H +ATOM 262 HB2 ALA A 32 -9.217 26.389 37.544 1.00 0.00 H +ATOM 263 HB3 ALA A 32 -8.686 27.733 36.896 1.00 0.00 H +ATOM 264 N LEU A 33 -10.158 29.880 39.556 1.00 0.00 N +ATOM 265 CA LEU A 33 -9.703 31.169 39.939 1.00 0.00 C +ATOM 266 C LEU A 33 -8.287 31.101 40.405 1.00 0.00 C +ATOM 267 O LEU A 33 -7.978 30.328 41.340 1.00 0.00 O +ATOM 268 CB LEU A 33 -10.604 31.739 41.071 1.00 0.00 C +ATOM 269 CG LEU A 33 -12.104 31.782 40.730 1.00 0.00 C +ATOM 270 CD1 LEU A 33 -12.931 32.313 41.900 1.00 0.00 C +ATOM 271 CD2 LEU A 33 -12.365 32.607 39.557 1.00 0.00 C +ATOM 272 H LEU A 33 -10.468 29.404 40.202 1.00 0.00 H +ATOM 273 HA LEU A 33 -9.752 31.756 39.168 1.00 0.00 H +ATOM 274 HB2 LEU A 33 -10.480 31.202 41.869 1.00 0.00 H +ATOM 275 HB3 LEU A 33 -10.306 32.637 41.285 1.00 0.00 H +ATOM 276 HG LEU A 33 -12.367 30.868 40.541 1.00 0.00 H +ATOM 277 HD11 LEU A 33 -13.869 32.327 41.653 1.00 0.00 H +ATOM 278 HD12 LEU A 33 -12.809 31.737 42.671 1.00 0.00 H +ATOM 279 HD13 LEU A 33 -12.641 33.212 42.120 1.00 0.00 H +ATOM 280 HD21 LEU A 33 -13.317 32.612 39.370 1.00 0.00 H +ATOM 281 HD22 LEU A 33 -12.064 33.514 39.725 1.00 0.00 H +ATOM 282 HD23 LEU A 33 -11.888 32.245 38.794 1.00 0.00 H +ATOM 283 N LEU A 34 -7.380 31.715 39.655 1.00 0.00 N +ATOM 284 CA LEU A 34 -5.960 31.625 39.934 1.00 0.00 C +ATOM 285 C LEU A 34 -5.419 32.873 40.570 1.00 0.00 C +ATOM 286 O LEU A 34 -5.843 33.994 40.246 1.00 0.00 O +ATOM 287 CB LEU A 34 -5.156 31.334 38.675 1.00 0.00 C +ATOM 288 CG LEU A 34 -5.604 30.178 37.849 1.00 0.00 C +ATOM 289 CD1 LEU A 34 -4.765 30.135 36.609 1.00 0.00 C +ATOM 290 CD2 LEU A 34 -5.555 28.886 38.681 1.00 0.00 C +ATOM 291 H LEU A 34 -7.574 32.196 38.969 1.00 0.00 H +ATOM 292 HA LEU A 34 -5.865 30.889 40.559 1.00 0.00 H +ATOM 293 HB2 LEU A 34 -5.168 32.128 38.117 1.00 0.00 H +ATOM 294 HB3 LEU A 34 -4.233 31.183 38.933 1.00 0.00 H +ATOM 295 HG LEU A 34 -6.529 30.274 37.572 1.00 0.00 H +ATOM 296 HD11 LEU A 34 -5.042 29.387 36.057 1.00 0.00 H +ATOM 297 HD12 LEU A 34 -4.877 30.961 36.114 1.00 0.00 H +ATOM 298 HD13 LEU A 34 -3.832 30.028 36.853 1.00 0.00 H +ATOM 299 HD21 LEU A 34 -5.848 28.139 38.136 1.00 0.00 H +ATOM 300 HD22 LEU A 34 -4.646 28.729 38.982 1.00 0.00 H +ATOM 301 HD23 LEU A 34 -6.140 28.974 39.450 1.00 0.00 H +ATOM 302 N LYS A 35 -4.519 32.674 41.533 1.00 0.00 N +ATOM 303 CA LYS A 35 -3.698 33.742 42.080 1.00 0.00 C +ATOM 304 C LYS A 35 -2.375 33.724 41.360 1.00 0.00 C +ATOM 305 O LYS A 35 -1.541 32.804 41.566 1.00 0.00 O +ATOM 306 CB LYS A 35 -3.476 33.518 43.611 1.00 0.00 C +ATOM 307 CG LYS A 35 -2.639 34.579 44.294 1.00 0.00 C +ATOM 308 CD LYS A 35 -2.160 34.157 45.703 1.00 0.00 C +ATOM 309 CE LYS A 35 -3.295 34.064 46.677 1.00 0.00 C +ATOM 310 NZ LYS A 35 -2.879 33.470 48.021 1.00 0.00 N +ATOM 311 H LYS A 35 -4.370 31.905 41.888 1.00 0.00 H +ATOM 312 HA LYS A 35 -4.137 34.599 41.959 1.00 0.00 H +ATOM 313 HB2 LYS A 35 -4.341 33.476 44.048 1.00 0.00 H +ATOM 314 HB3 LYS A 35 -3.051 32.656 43.740 1.00 0.00 H +ATOM 315 HG2 LYS A 35 -1.867 34.780 43.742 1.00 0.00 H +ATOM 316 HG3 LYS A 35 -3.157 35.396 44.365 1.00 0.00 H +ATOM 317 HD2 LYS A 35 -1.711 33.299 45.648 1.00 0.00 H +ATOM 318 HD3 LYS A 35 -1.508 34.798 46.027 1.00 0.00 H +ATOM 319 HE2 LYS A 35 -3.665 34.949 46.821 1.00 0.00 H +ATOM 320 HE3 LYS A 35 -4.001 33.520 46.293 1.00 0.00 H +ATOM 321 HZ1 LYS A 35 -3.498 33.657 48.633 1.00 0.00 H +ATOM 322 HZ2 LYS A 35 -2.797 32.587 47.943 1.00 0.00 H +ATOM 323 HZ3 LYS A 35 -2.100 33.819 48.272 1.00 0.00 H +ATOM 324 N GLY A 36 -2.232 34.601 40.378 1.00 0.00 N +ATOM 325 CA GLY A 36 -1.131 34.498 39.464 1.00 0.00 C +ATOM 326 C GLY A 36 -1.329 33.268 38.561 1.00 0.00 C +ATOM 327 O GLY A 36 -2.234 33.250 37.731 1.00 0.00 O +ATOM 328 H GLY A 36 -2.765 35.259 40.231 1.00 0.00 H +ATOM 329 HA2 GLY A 36 -1.070 35.301 38.924 1.00 0.00 H +ATOM 330 HA3 GLY A 36 -0.297 34.421 39.954 1.00 0.00 H +ATOM 331 N ASN A 38 -0.584 32.211 38.841 1.00 0.00 N +ATOM 332 CA ASN A 38 -0.682 30.971 38.086 1.00 0.00 C +ATOM 333 C ASN A 38 -1.118 29.848 38.934 1.00 0.00 C +ATOM 334 O ASN A 38 -1.170 28.719 38.485 1.00 0.00 O +ATOM 335 CB ASN A 38 0.665 30.602 37.528 1.00 0.00 C +ATOM 336 CG ASN A 38 1.056 31.464 36.398 1.00 0.00 C +ATOM 337 OD1 ASN A 38 0.200 32.047 35.723 1.00 0.00 O +ATOM 338 ND2 ASN A 38 2.346 31.526 36.128 1.00 0.00 N +ATOM 339 H ASN A 38 -0.005 32.191 39.476 1.00 0.00 H +ATOM 340 HA ASN A 38 -1.331 31.122 37.382 1.00 0.00 H +ATOM 341 HB2 ASN A 38 1.332 30.668 38.229 1.00 0.00 H +ATOM 342 HB3 ASN A 38 0.650 29.677 37.237 1.00 0.00 H +ATOM 343 HD21 ASN A 38 2.623 31.987 35.457 1.00 0.00 H +ATOM 344 HD22 ASN A 38 2.910 31.105 36.623 1.00 0.00 H +ATOM 345 N GLN A 39 -1.355 30.116 40.201 1.00 0.00 N +ATOM 346 CA GLN A 39 -1.604 29.047 41.089 1.00 0.00 C +ATOM 347 C GLN A 39 -3.083 29.004 41.491 1.00 0.00 C +ATOM 348 O GLN A 39 -3.754 30.041 41.510 1.00 0.00 O +ATOM 349 CB GLN A 39 -0.668 29.176 42.255 1.00 0.00 C +ATOM 350 CG GLN A 39 -1.232 28.845 43.587 1.00 0.00 C +ATOM 351 CD GLN A 39 -0.146 28.858 44.621 1.00 0.00 C +ATOM 352 OE1 GLN A 39 0.635 29.813 44.667 1.00 0.00 O +ATOM 353 NE2 GLN A 39 0.104 27.700 45.214 1.00 0.00 N +ATOM 354 H GLN A 39 -1.373 30.902 40.549 1.00 0.00 H +ATOM 355 HA GLN A 39 -1.432 28.194 40.660 1.00 0.00 H +ATOM 356 HB2 GLN A 39 0.097 28.602 42.097 1.00 0.00 H +ATOM 357 HB3 GLN A 39 -0.338 30.088 42.282 1.00 0.00 H +ATOM 358 HG2 GLN A 39 -1.921 29.485 43.823 1.00 0.00 H +ATOM 359 HG3 GLN A 39 -1.653 27.972 43.560 1.00 0.00 H +ATOM 360 HE21 GLN A 39 -0.465 27.057 45.160 1.00 0.00 H +ATOM 361 HE22 GLN A 39 0.835 27.591 45.653 1.00 0.00 H +ATOM 362 N LEU A 40 -3.604 27.790 41.632 1.00 0.00 N +ATOM 363 CA LEU A 40 -4.996 27.548 42.001 1.00 0.00 C +ATOM 364 C LEU A 40 -5.328 28.226 43.346 1.00 0.00 C +ATOM 365 O LEU A 40 -4.618 28.033 44.316 1.00 0.00 O +ATOM 366 CB LEU A 40 -5.240 26.065 42.215 1.00 0.00 C +ATOM 367 CG LEU A 40 -6.666 25.667 42.718 1.00 0.00 C +ATOM 368 CD1 LEU A 40 -7.820 26.051 41.805 1.00 0.00 C +ATOM 369 CD2 LEU A 40 -6.803 24.188 43.046 1.00 0.00 C +ATOM 370 H LEU A 40 -3.150 27.069 41.514 1.00 0.00 H +ATOM 371 HA LEU A 40 -5.543 27.900 41.281 1.00 0.00 H +ATOM 372 HB2 LEU A 40 -5.072 25.604 41.378 1.00 0.00 H +ATOM 373 HB3 LEU A 40 -4.588 25.738 42.855 1.00 0.00 H +ATOM 374 HG LEU A 40 -6.738 26.199 43.526 1.00 0.00 H +ATOM 375 HD11 LEU A 40 -8.657 25.763 42.202 1.00 0.00 H +ATOM 376 HD12 LEU A 40 -7.833 27.014 41.687 1.00 0.00 H +ATOM 377 HD13 LEU A 40 -7.707 25.622 40.943 1.00 0.00 H +ATOM 378 HD21 LEU A 40 -7.706 24.006 43.351 1.00 0.00 H +ATOM 379 HD22 LEU A 40 -6.618 23.662 42.252 1.00 0.00 H +ATOM 380 HD23 LEU A 40 -6.173 23.951 43.744 1.00 0.00 H +ATOM 381 N HIS A 41 -6.361 29.029 43.346 1.00 0.00 N +ATOM 382 CA HIS A 41 -6.884 29.615 44.565 1.00 0.00 C +ATOM 383 C HIS A 41 -8.241 29.007 44.888 1.00 0.00 C +ATOM 384 O HIS A 41 -8.432 28.514 45.961 1.00 0.00 O +ATOM 385 CB HIS A 41 -6.984 31.114 44.421 1.00 0.00 C +ATOM 386 CG HIS A 41 -7.400 31.804 45.670 1.00 0.00 C +ATOM 387 ND1 HIS A 41 -6.602 31.839 46.785 1.00 0.00 N +ATOM 388 CD2 HIS A 41 -8.538 32.463 45.995 1.00 0.00 C +ATOM 389 CE1 HIS A 41 -7.186 32.576 47.724 1.00 0.00 C +ATOM 390 NE2 HIS A 41 -8.374 32.944 47.283 1.00 0.00 N +ATOM 391 H HIS A 41 -6.788 29.256 42.635 1.00 0.00 H +ATOM 392 HA HIS A 41 -6.279 29.423 45.298 1.00 0.00 H +ATOM 393 HB2 HIS A 41 -6.124 31.463 44.139 1.00 0.00 H +ATOM 394 HB3 HIS A 41 -7.619 31.322 43.718 1.00 0.00 H +ATOM 395 HD1 HIS A 41 -5.842 31.445 46.864 1.00 0.00 H +ATOM 396 HD2 HIS A 41 -9.287 32.572 45.455 1.00 0.00 H +ATOM 397 HE1 HIS A 41 -6.820 32.795 48.550 1.00 0.00 H +ATOM 398 HE2 HIS A 41 -8.951 33.406 47.723 1.00 0.00 H +ATOM 399 N CYS A 42 -9.170 28.926 43.901 1.00 0.00 N +ATOM 400 CA CYS A 42 -10.523 28.393 44.162 1.00 0.00 C +ATOM 401 C CYS A 42 -11.088 27.913 42.839 1.00 0.00 C +ATOM 402 O CYS A 42 -10.607 28.345 41.778 1.00 0.00 O +ATOM 403 CB CYS A 42 -11.432 29.487 44.683 1.00 0.00 C +ATOM 404 SG CYS A 42 -11.300 29.748 46.516 1.00 0.00 S +ATOM 405 H CYS A 42 -9.033 29.172 43.088 1.00 0.00 H +ATOM 406 HA CYS A 42 -10.470 27.680 44.818 1.00 0.00 H +ATOM 407 HB2 CYS A 42 -11.220 30.318 44.229 1.00 0.00 H +ATOM 408 HB3 CYS A 42 -12.350 29.268 44.460 1.00 0.00 H +ATOM 409 N GLY A 43 -12.164 27.190 42.912 1.00 0.00 N +ATOM 410 CA GLY A 43 -12.988 26.860 41.732 1.00 0.00 C +ATOM 411 C GLY A 43 -14.049 27.931 41.612 1.00 0.00 C +ATOM 412 O GLY A 43 -14.114 28.842 42.446 1.00 0.00 O +ATOM 413 H GLY A 43 -12.463 26.860 43.648 1.00 0.00 H +ATOM 414 HA2 GLY A 43 -12.442 26.828 40.931 1.00 0.00 H +ATOM 415 HA3 GLY A 43 -13.395 25.985 41.833 1.00 0.00 H +ATOM 416 N GLY A 44 -14.781 27.924 40.502 1.00 0.00 N +ATOM 417 CA GLY A 44 -15.905 28.788 40.336 1.00 0.00 C +ATOM 418 C GLY A 44 -16.725 28.300 39.162 1.00 0.00 C +ATOM 419 O GLY A 44 -16.494 27.223 38.656 1.00 0.00 O +ATOM 420 H GLY A 44 -14.627 27.410 39.830 1.00 0.00 H +ATOM 421 HA2 GLY A 44 -16.444 28.796 41.142 1.00 0.00 H +ATOM 422 HA3 GLY A 44 -15.609 29.699 40.183 1.00 0.00 H +ATOM 423 N VAL A 45 -17.831 28.956 38.922 1.00 0.00 N +ATOM 424 CA VAL A 45 -18.767 28.471 37.927 1.00 0.00 C +ATOM 425 C VAL A 45 -19.337 29.554 37.073 1.00 0.00 C +ATOM 426 O VAL A 45 -19.841 30.568 37.537 1.00 0.00 O +ATOM 427 CB VAL A 45 -19.825 27.542 38.508 1.00 0.00 C +ATOM 428 CG1 VAL A 45 -20.316 28.018 39.790 1.00 0.00 C +ATOM 429 CG2 VAL A 45 -20.989 27.257 37.528 1.00 0.00 C +ATOM 430 H VAL A 45 -18.065 29.682 39.319 1.00 0.00 H +ATOM 431 HA VAL A 45 -18.242 27.922 37.323 1.00 0.00 H +ATOM 432 HB VAL A 45 -19.380 26.693 38.657 1.00 0.00 H +ATOM 433 HG11 VAL A 45 -20.986 27.404 40.129 1.00 0.00 H +ATOM 434 HG12 VAL A 45 -19.580 28.072 40.419 1.00 0.00 H +ATOM 435 HG13 VAL A 45 -20.711 28.897 39.679 1.00 0.00 H +ATOM 436 HG21 VAL A 45 -21.629 26.663 37.950 1.00 0.00 H +ATOM 437 HG22 VAL A 45 -21.427 28.090 37.294 1.00 0.00 H +ATOM 438 HG23 VAL A 45 -20.641 26.839 36.725 1.00 0.00 H +ATOM 439 N LEU A 46 -19.185 29.364 35.767 1.00 0.00 N +ATOM 440 CA LEU A 46 -19.635 30.328 34.845 1.00 0.00 C +ATOM 441 C LEU A 46 -21.126 30.407 34.765 1.00 0.00 C +ATOM 442 O LEU A 46 -21.820 29.385 34.536 1.00 0.00 O +ATOM 443 CB LEU A 46 -19.079 29.978 33.458 1.00 0.00 C +ATOM 444 CG LEU A 46 -19.226 31.074 32.394 1.00 0.00 C +ATOM 445 CD1 LEU A 46 -18.296 32.273 32.612 1.00 0.00 C +ATOM 446 CD2 LEU A 46 -18.890 30.379 31.040 1.00 0.00 C +ATOM 447 H LEU A 46 -18.818 28.670 35.415 1.00 0.00 H +ATOM 448 HA LEU A 46 -19.318 31.193 35.149 1.00 0.00 H +ATOM 449 HB2 LEU A 46 -18.138 29.761 33.549 1.00 0.00 H +ATOM 450 HB3 LEU A 46 -19.525 29.178 33.140 1.00 0.00 H +ATOM 451 HG LEU A 46 -20.122 31.443 32.426 1.00 0.00 H +ATOM 452 HD11 LEU A 46 -18.439 32.926 31.909 1.00 0.00 H +ATOM 453 HD12 LEU A 46 -18.487 32.679 33.472 1.00 0.00 H +ATOM 454 HD13 LEU A 46 -17.373 31.975 32.593 1.00 0.00 H +ATOM 455 HD21 LEU A 46 -18.965 31.023 30.318 1.00 0.00 H +ATOM 456 HD22 LEU A 46 -17.985 30.032 31.070 1.00 0.00 H +ATOM 457 HD23 LEU A 46 -19.511 29.650 30.888 1.00 0.00 H +ATOM 458 N VAL A 47 -21.662 31.608 34.947 1.00 0.00 N +ATOM 459 CA VAL A 47 -23.103 31.793 34.844 1.00 0.00 C +ATOM 460 C VAL A 47 -23.579 32.640 33.643 1.00 0.00 C +ATOM 461 O VAL A 47 -24.756 32.683 33.349 1.00 0.00 O +ATOM 462 CB VAL A 47 -23.702 32.324 36.150 1.00 0.00 C +ATOM 463 CG1 VAL A 47 -23.368 31.363 37.271 1.00 0.00 C +ATOM 464 CG2 VAL A 47 -23.181 33.707 36.485 1.00 0.00 C +ATOM 465 H VAL A 47 -21.215 32.320 35.129 1.00 0.00 H +ATOM 466 HA VAL A 47 -23.441 30.900 34.674 1.00 0.00 H +ATOM 467 HB VAL A 47 -24.663 32.393 36.040 1.00 0.00 H +ATOM 468 HG11 VAL A 47 -23.744 31.692 38.102 1.00 0.00 H +ATOM 469 HG12 VAL A 47 -23.741 30.490 37.071 1.00 0.00 H +ATOM 470 HG13 VAL A 47 -22.405 31.290 37.359 1.00 0.00 H +ATOM 471 HG21 VAL A 47 -23.580 34.011 37.315 1.00 0.00 H +ATOM 472 HG22 VAL A 47 -22.217 33.675 36.583 1.00 0.00 H +ATOM 473 HG23 VAL A 47 -23.413 34.322 35.771 1.00 0.00 H +ATOM 474 N ASP A 48 -22.660 33.270 32.972 1.00 0.00 N +ATOM 475 CA ASP A 48 -22.954 34.178 31.926 1.00 0.00 C +ATOM 476 C ASP A 48 -21.616 34.403 31.229 1.00 0.00 C +ATOM 477 O ASP A 48 -20.572 34.151 31.827 1.00 0.00 O +ATOM 478 CB ASP A 48 -23.502 35.522 32.546 1.00 0.00 C +ATOM 479 CG ASP A 48 -23.790 36.562 31.517 1.00 0.00 C +ATOM 480 OD1 ASP A 48 -24.760 36.396 30.761 1.00 0.00 O +ATOM 481 OD2 ASP A 48 -23.010 37.497 31.405 1.00 0.00 O +ATOM 482 H ASP A 48 -21.818 33.175 33.121 1.00 0.00 H +ATOM 483 HA ASP A 48 -23.628 33.851 31.310 1.00 0.00 H +ATOM 484 HB2 ASP A 48 -24.312 35.335 33.046 1.00 0.00 H +ATOM 485 HB3 ASP A 48 -22.853 35.870 33.177 1.00 0.00 H +ATOM 486 N LYS A 49 -21.616 34.980 30.034 1.00 0.00 N +ATOM 487 CA LYS A 49 -20.350 35.273 29.343 1.00 0.00 C +ATOM 488 C LYS A 49 -19.377 36.123 30.165 1.00 0.00 C +ATOM 489 O LYS A 49 -18.173 36.099 29.909 1.00 0.00 O +ATOM 490 CB LYS A 49 -20.576 35.893 27.935 1.00 0.00 C +ATOM 491 CG LYS A 49 -21.173 37.296 27.864 1.00 0.00 C +ATOM 492 CD LYS A 49 -21.509 37.584 26.418 1.00 0.00 C +ATOM 493 CE LYS A 49 -21.481 39.054 26.076 1.00 0.00 C +ATOM 494 NZ LYS A 49 -22.570 39.701 26.821 1.00 0.00 N +ATOM 495 H LYS A 49 -22.325 35.210 29.604 1.00 0.00 H +ATOM 496 HA LYS A 49 -19.926 34.408 29.227 1.00 0.00 H +ATOM 497 HB2 LYS A 49 -19.722 35.909 27.475 1.00 0.00 H +ATOM 498 HB3 LYS A 49 -21.156 35.297 27.436 1.00 0.00 H +ATOM 499 HG2 LYS A 49 -21.968 37.355 28.416 1.00 0.00 H +ATOM 500 HG3 LYS A 49 -20.543 37.951 28.203 1.00 0.00 H +ATOM 501 HD2 LYS A 49 -20.881 37.114 25.847 1.00 0.00 H +ATOM 502 HD3 LYS A 49 -22.390 37.230 26.221 1.00 0.00 H +ATOM 503 HE2 LYS A 49 -20.625 39.444 26.315 1.00 0.00 H +ATOM 504 HE3 LYS A 49 -21.596 39.185 25.122 1.00 0.00 H +ATOM 505 HZ1 LYS A 49 -22.634 40.553 26.573 1.00 0.00 H +ATOM 506 HZ2 LYS A 49 -23.337 39.284 26.648 1.00 0.00 H +ATOM 507 HZ3 LYS A 49 -22.399 39.658 27.693 1.00 0.00 H +ATOM 508 N TYR A 50 -19.931 36.963 31.062 1.00 0.00 N +ATOM 509 CA TYR A 50 -19.216 37.995 31.757 1.00 0.00 C +ATOM 510 C TYR A 50 -19.072 37.705 33.251 1.00 0.00 C +ATOM 511 O TYR A 50 -18.442 38.489 33.997 1.00 0.00 O +ATOM 512 CB TYR A 50 -19.958 39.329 31.597 1.00 0.00 C +ATOM 513 CG TYR A 50 -19.314 40.233 30.506 1.00 0.00 C +ATOM 514 CD1 TYR A 50 -17.961 40.662 30.622 1.00 0.00 C +ATOM 515 CD2 TYR A 50 -20.101 40.834 29.536 1.00 0.00 C +ATOM 516 CE1 TYR A 50 -17.386 41.530 29.689 1.00 0.00 C +ATOM 517 CE2 TYR A 50 -19.534 41.700 28.588 1.00 0.00 C +ATOM 518 CZ TYR A 50 -18.176 42.070 28.699 1.00 0.00 C +ATOM 519 OH TYR A 50 -17.638 42.928 27.778 1.00 0.00 O +ATOM 520 H TYR A 50 -20.764 36.928 31.274 1.00 0.00 H +ATOM 521 HA TYR A 50 -18.328 38.035 31.368 1.00 0.00 H +ATOM 522 HB2 TYR A 50 -20.884 39.156 31.366 1.00 0.00 H +ATOM 523 HB3 TYR A 50 -19.960 39.800 32.445 1.00 0.00 H +ATOM 524 HD1 TYR A 50 -17.448 40.358 31.335 1.00 0.00 H +ATOM 525 HD2 TYR A 50 -21.015 40.662 29.513 1.00 0.00 H +ATOM 526 HE1 TYR A 50 -16.481 41.740 29.736 1.00 0.00 H +ATOM 527 HE2 TYR A 50 -20.051 42.029 27.889 1.00 0.00 H +ATOM 528 HH TYR A 50 -18.213 43.108 27.193 1.00 0.00 H +ATOM 529 N TRP A 51 -19.703 36.648 33.694 1.00 0.00 N +ATOM 530 CA TRP A 51 -19.890 36.463 35.148 1.00 0.00 C +ATOM 531 C TRP A 51 -19.547 35.091 35.645 1.00 0.00 C +ATOM 532 O TRP A 51 -20.071 34.073 35.158 1.00 0.00 O +ATOM 533 CB TRP A 51 -21.316 36.792 35.513 1.00 0.00 C +ATOM 534 CG TRP A 51 -21.657 38.218 35.433 1.00 0.00 C +ATOM 535 CD1 TRP A 51 -22.408 38.781 34.505 1.00 0.00 C +ATOM 536 CD2 TRP A 51 -21.465 39.254 36.482 1.00 0.00 C +ATOM 537 NE1 TRP A 51 -22.704 40.088 34.838 1.00 0.00 N +ATOM 538 CE2 TRP A 51 -22.088 40.411 36.020 1.00 0.00 C +ATOM 539 CE3 TRP A 51 -20.796 39.286 37.717 1.00 0.00 C +ATOM 540 CZ2 TRP A 51 -22.154 41.569 36.762 1.00 0.00 C +ATOM 541 CZ3 TRP A 51 -20.856 40.402 38.445 1.00 0.00 C +ATOM 542 CH2 TRP A 51 -21.476 41.591 37.928 1.00 0.00 C +ATOM 543 H TRP A 51 -20.032 36.027 33.199 1.00 0.00 H +ATOM 544 HA TRP A 51 -19.267 37.067 35.581 1.00 0.00 H +ATOM 545 HB2 TRP A 51 -21.909 36.297 34.927 1.00 0.00 H +ATOM 546 HB3 TRP A 51 -21.486 36.482 36.416 1.00 0.00 H +ATOM 547 HD1 TRP A 51 -22.699 38.355 33.731 1.00 0.00 H +ATOM 548 HE1 TRP A 51 -23.199 40.618 34.375 1.00 0.00 H +ATOM 549 HE3 TRP A 51 -20.322 38.546 38.020 1.00 0.00 H +ATOM 550 HZ2 TRP A 51 -22.645 42.304 36.472 1.00 0.00 H +ATOM 551 HZ3 TRP A 51 -20.491 40.411 39.300 1.00 0.00 H +ATOM 552 HH2 TRP A 51 -21.409 42.387 38.404 1.00 0.00 H +ATOM 553 N VAL A 52 -18.813 35.041 36.764 1.00 0.00 N +ATOM 554 CA VAL A 52 -18.518 33.808 37.465 1.00 0.00 C +ATOM 555 C VAL A 52 -19.087 33.888 38.859 1.00 0.00 C +ATOM 556 O VAL A 52 -18.983 34.936 39.506 1.00 0.00 O +ATOM 557 CB VAL A 52 -16.989 33.638 37.571 1.00 0.00 C +ATOM 558 CG1 VAL A 52 -16.627 32.576 38.600 1.00 0.00 C +ATOM 559 CG2 VAL A 52 -16.435 33.256 36.167 1.00 0.00 C +ATOM 560 H VAL A 52 -18.472 35.738 37.134 1.00 0.00 H +ATOM 561 HA VAL A 52 -18.905 33.059 36.985 1.00 0.00 H +ATOM 562 HB VAL A 52 -16.591 34.472 37.866 1.00 0.00 H +ATOM 563 HG11 VAL A 52 -15.662 32.488 38.648 1.00 0.00 H +ATOM 564 HG12 VAL A 52 -16.971 32.836 39.469 1.00 0.00 H +ATOM 565 HG13 VAL A 52 -17.016 31.727 38.339 1.00 0.00 H +ATOM 566 HG21 VAL A 52 -15.473 33.145 36.218 1.00 0.00 H +ATOM 567 HG22 VAL A 52 -16.840 32.425 35.874 1.00 0.00 H +ATOM 568 HG23 VAL A 52 -16.646 33.959 35.533 1.00 0.00 H +ATOM 569 N LEU A 53 -19.666 32.792 39.321 1.00 0.00 N +ATOM 570 CA LEU A 53 -20.147 32.629 40.715 1.00 0.00 C +ATOM 571 C LEU A 53 -19.188 31.716 41.512 1.00 0.00 C +ATOM 572 O LEU A 53 -18.645 30.753 40.986 1.00 0.00 O +ATOM 573 CB LEU A 53 -21.559 32.092 40.657 1.00 0.00 C +ATOM 574 CG LEU A 53 -22.483 32.108 41.912 1.00 0.00 C +ATOM 575 CD1 LEU A 53 -22.847 33.507 42.343 1.00 0.00 C +ATOM 576 CD2 LEU A 53 -23.756 31.308 41.597 1.00 0.00 C +ATOM 577 H LEU A 53 -19.800 32.097 38.833 1.00 0.00 H +ATOM 578 HA LEU A 53 -20.158 33.478 41.184 1.00 0.00 H +ATOM 579 HB2 LEU A 53 -22.020 32.584 39.960 1.00 0.00 H +ATOM 580 HB3 LEU A 53 -21.499 31.170 40.362 1.00 0.00 H +ATOM 581 HG LEU A 53 -21.998 31.705 42.649 1.00 0.00 H +ATOM 582 HD11 LEU A 53 -23.421 33.466 43.124 1.00 0.00 H +ATOM 583 HD12 LEU A 53 -22.040 33.999 42.560 1.00 0.00 H +ATOM 584 HD13 LEU A 53 -23.315 33.956 41.622 1.00 0.00 H +ATOM 585 HD21 LEU A 53 -24.340 31.311 42.372 1.00 0.00 H +ATOM 586 HD22 LEU A 53 -24.215 31.713 40.845 1.00 0.00 H +ATOM 587 HD23 LEU A 53 -23.518 30.394 41.375 1.00 0.00 H +ATOM 588 N THR A 54 -18.889 32.097 42.749 1.00 0.00 N +ATOM 589 CA THR A 54 -17.964 31.381 43.572 1.00 0.00 C +ATOM 590 C THR A 54 -18.273 31.691 45.033 1.00 0.00 C +ATOM 591 O THR A 54 -19.319 32.270 45.329 1.00 0.00 O +ATOM 592 CB THR A 54 -16.516 31.736 43.220 1.00 0.00 C +ATOM 593 OG1 THR A 54 -15.587 30.901 43.908 1.00 0.00 O +ATOM 594 CG2 THR A 54 -16.195 33.199 43.377 1.00 0.00 C +ATOM 595 H THR A 54 -19.229 32.790 43.127 1.00 0.00 H +ATOM 596 HA THR A 54 -18.062 30.429 43.417 1.00 0.00 H +ATOM 597 HB THR A 54 -16.422 31.557 42.271 1.00 0.00 H +ATOM 598 HG1 THR A 54 -14.815 31.032 43.605 1.00 0.00 H +ATOM 599 HG21 THR A 54 -15.267 33.354 43.139 1.00 0.00 H +ATOM 600 HG22 THR A 54 -16.769 33.721 42.795 1.00 0.00 H +ATOM 601 HG23 THR A 54 -16.341 33.466 44.298 1.00 0.00 H +ATOM 602 N ALA A 55 -17.415 31.240 45.936 1.00 0.00 N +ATOM 603 CA ALA A 55 -17.671 31.493 47.352 1.00 0.00 C +ATOM 604 C ALA A 55 -17.130 32.873 47.725 1.00 0.00 C +ATOM 605 O ALA A 55 -16.046 33.251 47.316 1.00 0.00 O +ATOM 606 CB ALA A 55 -17.032 30.433 48.160 1.00 0.00 C +ATOM 607 H ALA A 55 -16.698 30.798 45.762 1.00 0.00 H +ATOM 608 HA ALA A 55 -18.625 31.481 47.529 1.00 0.00 H +ATOM 609 HB1 ALA A 55 -17.200 30.598 49.101 1.00 0.00 H +ATOM 610 HB2 ALA A 55 -17.400 29.571 47.912 1.00 0.00 H +ATOM 611 HB3 ALA A 55 -16.076 30.434 47.998 1.00 0.00 H +ATOM 612 N ALA A 56 -17.763 33.510 48.702 1.00 0.00 N +ATOM 613 CA ALA A 56 -17.256 34.793 49.199 1.00 0.00 C +ATOM 614 C ALA A 56 -15.827 34.653 49.791 1.00 0.00 C +ATOM 615 O ALA A 56 -15.017 35.627 49.789 1.00 0.00 O +ATOM 616 CB ALA A 56 -18.269 35.420 50.168 1.00 0.00 C +ATOM 617 H ALA A 56 -18.477 33.226 49.089 1.00 0.00 H +ATOM 618 HA ALA A 56 -17.162 35.408 48.455 1.00 0.00 H +ATOM 619 HB1 ALA A 56 -17.926 36.268 50.492 1.00 0.00 H +ATOM 620 HB2 ALA A 56 -19.110 35.567 49.707 1.00 0.00 H +ATOM 621 HB3 ALA A 56 -18.412 34.822 50.918 1.00 0.00 H +ATOM 622 N HIS A 57 -15.514 33.490 50.358 1.00 0.00 N +ATOM 623 CA HIS A 57 -14.213 33.301 51.048 1.00 0.00 C +ATOM 624 C HIS A 57 -13.052 33.203 50.065 1.00 0.00 C +ATOM 625 O HIS A 57 -11.880 33.247 50.427 1.00 0.00 O +ATOM 626 CB HIS A 57 -14.235 32.099 52.039 1.00 0.00 C +ATOM 627 CG HIS A 57 -14.158 30.733 51.393 1.00 0.00 C +ATOM 628 ND1 HIS A 57 -15.282 29.982 51.117 1.00 0.00 N +ATOM 629 CD2 HIS A 57 -13.096 29.923 51.143 1.00 0.00 C +ATOM 630 CE1 HIS A 57 -14.918 28.787 50.686 1.00 0.00 C +ATOM 631 NE2 HIS A 57 -13.602 28.727 50.677 1.00 0.00 N +ATOM 632 H HIS A 57 -16.026 32.799 50.361 1.00 0.00 H +ATOM 633 HA HIS A 57 -14.068 34.098 51.581 1.00 0.00 H +ATOM 634 HB2 HIS A 57 -13.492 32.192 52.655 1.00 0.00 H +ATOM 635 HB3 HIS A 57 -15.048 32.147 52.566 1.00 0.00 H +ATOM 636 HD1 HIS A 57 -16.094 30.250 51.211 1.00 0.00 H +ATOM 637 HD2 HIS A 57 -12.198 30.135 51.263 1.00 0.00 H +ATOM 638 HE1 HIS A 57 -15.494 28.103 50.432 1.00 0.00 H +ATOM 639 HE2 HIS A 57 -13.134 28.052 50.422 1.00 0.00 H +ATOM 640 N CYS A 58 -13.397 33.117 48.793 1.00 0.00 N +ATOM 641 CA CYS A 58 -12.396 33.094 47.757 1.00 0.00 C +ATOM 642 C CYS A 58 -11.920 34.479 47.234 1.00 0.00 C +ATOM 643 O CYS A 58 -11.095 34.550 46.278 1.00 0.00 O +ATOM 644 CB CYS A 58 -12.975 32.261 46.558 1.00 0.00 C +ATOM 645 SG CYS A 58 -13.141 30.484 46.954 1.00 0.00 S +ATOM 646 H CYS A 58 -14.208 33.071 48.512 1.00 0.00 H +ATOM 647 HA CYS A 58 -11.604 32.700 48.155 1.00 0.00 H +ATOM 648 HB2 CYS A 58 -13.843 32.616 46.311 1.00 0.00 H +ATOM 649 HB3 CYS A 58 -12.396 32.365 45.787 1.00 0.00 H +ATOM 650 N LYS A 59 -12.553 35.530 47.688 1.00 0.00 N +ATOM 651 CA LYS A 59 -12.246 36.860 47.260 1.00 0.00 C +ATOM 652 C LYS A 59 -10.771 37.240 47.298 1.00 0.00 C +ATOM 653 O LYS A 59 -10.012 36.839 48.214 1.00 0.00 O +ATOM 654 CB LYS A 59 -13.057 37.874 48.019 1.00 0.00 C +ATOM 655 CG LYS A 59 -12.867 39.258 47.500 1.00 0.00 C +ATOM 656 CD LYS A 59 -13.786 40.246 48.140 1.00 0.00 C +ATOM 657 CE LYS A 59 -13.260 41.652 47.861 1.00 0.00 C +ATOM 658 NZ LYS A 59 -14.135 42.682 48.399 1.00 0.00 N +ATOM 659 H LYS A 59 -13.188 35.488 48.267 1.00 0.00 H +ATOM 660 HA LYS A 59 -12.489 36.867 46.321 1.00 0.00 H +ATOM 661 HB2 LYS A 59 -13.996 37.638 47.966 1.00 0.00 H +ATOM 662 HB3 LYS A 59 -12.809 37.846 48.956 1.00 0.00 H +ATOM 663 HG2 LYS A 59 -11.949 39.532 47.650 1.00 0.00 H +ATOM 664 HG3 LYS A 59 -13.011 39.262 46.541 1.00 0.00 H +ATOM 665 HD2 LYS A 59 -14.685 40.147 47.788 1.00 0.00 H +ATOM 666 HD3 LYS A 59 -13.836 40.089 49.096 1.00 0.00 H +ATOM 667 HE2 LYS A 59 -12.375 41.747 48.247 1.00 0.00 H +ATOM 668 HE3 LYS A 59 -13.167 41.777 46.904 1.00 0.00 H +ATOM 669 HZ1 LYS A 59 -14.035 43.432 47.930 1.00 0.00 H +ATOM 670 HZ2 LYS A 59 -14.981 42.410 48.347 1.00 0.00 H +ATOM 671 HZ3 LYS A 59 -13.925 42.835 49.250 1.00 0.00 H +ATOM 672 N MET A 60 -10.349 37.852 46.200 1.00 0.00 N +ATOM 673 CA MET A 60 -9.041 38.493 46.074 1.00 0.00 C +ATOM 674 C MET A 60 -9.199 39.812 45.352 1.00 0.00 C +ATOM 675 O MET A 60 -10.212 40.041 44.653 1.00 0.00 O +ATOM 676 CB MET A 60 -8.082 37.592 45.264 1.00 0.00 C +ATOM 677 CG MET A 60 -7.755 36.236 45.960 1.00 0.00 C +ATOM 678 SD MET A 60 -6.459 35.336 45.073 1.00 0.00 S +ATOM 679 CE MET A 60 -7.249 34.891 43.510 1.00 0.00 C +ATOM 680 H MET A 60 -10.826 37.909 45.487 1.00 0.00 H +ATOM 681 HA MET A 60 -8.675 38.637 46.960 1.00 0.00 H +ATOM 682 HB2 MET A 60 -8.475 37.414 44.396 1.00 0.00 H +ATOM 683 HB3 MET A 60 -7.255 38.073 45.107 1.00 0.00 H +ATOM 684 HG2 MET A 60 -7.471 36.399 46.873 1.00 0.00 H +ATOM 685 HG3 MET A 60 -8.557 35.692 46.005 1.00 0.00 H +ATOM 686 HE1 MET A 60 -6.621 34.398 42.959 1.00 0.00 H +ATOM 687 HE2 MET A 60 -8.027 34.339 43.686 1.00 0.00 H +ATOM 688 HE3 MET A 60 -7.523 35.697 43.045 1.00 0.00 H +ATOM 689 N GLY A 61 -8.179 40.638 45.406 1.00 0.00 N +ATOM 690 CA GLY A 61 -8.193 41.899 44.653 1.00 0.00 C +ATOM 691 C GLY A 61 -8.274 41.666 43.132 1.00 0.00 C +ATOM 692 O GLY A 61 -8.767 42.543 42.371 1.00 0.00 O +ATOM 693 H GLY A 61 -7.466 40.500 45.867 1.00 0.00 H +ATOM 694 HA2 GLY A 61 -8.949 42.436 44.937 1.00 0.00 H +ATOM 695 HA3 GLY A 61 -7.392 42.406 44.859 1.00 0.00 H +ATOM 696 N GLN A 63 -7.618 40.630 42.667 1.00 0.00 N +ATOM 697 CA GLN A 63 -7.800 40.229 41.257 1.00 0.00 C +ATOM 698 C GLN A 63 -7.580 38.782 41.080 1.00 0.00 C +ATOM 699 O GLN A 63 -7.054 38.123 41.940 1.00 0.00 O +ATOM 700 CB GLN A 63 -6.841 40.997 40.366 1.00 0.00 C +ATOM 701 CG GLN A 63 -5.404 40.797 40.716 1.00 0.00 C +ATOM 702 CD GLN A 63 -4.481 41.594 39.800 1.00 0.00 C +ATOM 703 OE1 GLN A 63 -3.898 41.050 38.866 1.00 0.00 O +ATOM 704 NE2 GLN A 63 -4.438 42.904 40.003 1.00 0.00 N +ATOM 705 H GLN A 63 -7.073 40.145 43.122 1.00 0.00 H +ATOM 706 HA GLN A 63 -8.714 40.435 41.007 1.00 0.00 H +ATOM 707 HB2 GLN A 63 -6.982 40.727 39.445 1.00 0.00 H +ATOM 708 HB3 GLN A 63 -7.050 41.943 40.419 1.00 0.00 H +ATOM 709 HG2 GLN A 63 -5.255 41.064 41.637 1.00 0.00 H +ATOM 710 HG3 GLN A 63 -5.185 39.854 40.655 1.00 0.00 H +ATOM 711 HE21 GLN A 63 -4.859 43.250 40.668 1.00 0.00 H +ATOM 712 HE22 GLN A 63 -3.989 43.407 39.469 1.00 0.00 H +ATOM 713 N TYR A 64 -7.991 38.261 39.923 1.00 0.00 N +ATOM 714 CA TYR A 64 -7.926 36.870 39.662 1.00 0.00 C +ATOM 715 C TYR A 64 -7.523 36.748 38.219 1.00 0.00 C +ATOM 716 O TYR A 64 -7.785 37.661 37.438 1.00 0.00 O +ATOM 717 CB TYR A 64 -9.300 36.182 39.811 1.00 0.00 C +ATOM 718 CG TYR A 64 -10.180 36.641 40.949 1.00 0.00 C +ATOM 719 CD1 TYR A 64 -10.889 37.803 40.884 1.00 0.00 C +ATOM 720 CD2 TYR A 64 -10.332 35.841 42.076 1.00 0.00 C +ATOM 721 CE1 TYR A 64 -11.728 38.201 41.915 1.00 0.00 C +ATOM 722 CE2 TYR A 64 -11.045 36.280 43.145 1.00 0.00 C +ATOM 723 CZ TYR A 64 -11.828 37.410 43.031 1.00 0.00 C +ATOM 724 OH TYR A 64 -12.594 37.769 44.089 1.00 0.00 O +ATOM 725 H TYR A 64 -8.314 38.727 39.277 1.00 0.00 H +ATOM 726 HA TYR A 64 -7.312 36.452 40.286 1.00 0.00 H +ATOM 727 HB2 TYR A 64 -9.790 36.306 38.983 1.00 0.00 H +ATOM 728 HB3 TYR A 64 -9.150 35.229 39.912 1.00 0.00 H +ATOM 729 HD1 TYR A 64 -10.809 38.342 40.131 1.00 0.00 H +ATOM 730 HD2 TYR A 64 -9.942 34.997 42.098 1.00 0.00 H +ATOM 731 HE1 TYR A 64 -12.214 38.991 41.850 1.00 0.00 H +ATOM 732 HE2 TYR A 64 -11.006 35.820 43.952 1.00 0.00 H +ATOM 733 HH TYR A 64 -13.360 37.435 44.007 1.00 0.00 H +ATOM 734 N GLN A 65 -6.869 35.649 37.884 1.00 0.00 N +ATOM 735 CA GLN A 65 -6.889 35.156 36.535 1.00 0.00 C +ATOM 736 C GLN A 65 -7.824 33.960 36.472 1.00 0.00 C +ATOM 737 O GLN A 65 -7.670 32.953 37.229 1.00 0.00 O +ATOM 738 CB GLN A 65 -5.491 34.796 36.106 1.00 0.00 C +ATOM 739 CG GLN A 65 -4.544 35.939 36.250 1.00 0.00 C +ATOM 740 CD GLN A 65 -4.569 36.859 35.059 1.00 0.00 C +ATOM 741 OE1 GLN A 65 -4.963 36.472 33.947 1.00 0.00 O +ATOM 742 NE2 GLN A 65 -4.098 38.079 35.261 1.00 0.00 N +ATOM 743 H GLN A 65 -6.406 35.175 38.433 1.00 0.00 H +ATOM 744 HA GLN A 65 -7.214 35.836 35.925 1.00 0.00 H +ATOM 745 HB2 GLN A 65 -5.175 34.048 36.636 1.00 0.00 H +ATOM 746 HB3 GLN A 65 -5.504 34.503 35.181 1.00 0.00 H +ATOM 747 HG2 GLN A 65 -4.767 36.442 37.049 1.00 0.00 H +ATOM 748 HG3 GLN A 65 -3.645 35.597 36.372 1.00 0.00 H +ATOM 749 HE21 GLN A 65 -3.834 38.313 36.045 1.00 0.00 H +ATOM 750 HE22 GLN A 65 -4.056 38.637 34.608 1.00 0.00 H +ATOM 751 N VAL A 66 -8.771 34.025 35.539 1.00 0.00 N +ATOM 752 CA VAL A 66 -9.828 33.064 35.501 1.00 0.00 C +ATOM 753 C VAL A 66 -9.564 32.140 34.344 1.00 0.00 C +ATOM 754 O VAL A 66 -9.505 32.604 33.230 1.00 0.00 O +ATOM 755 CB VAL A 66 -11.184 33.746 35.284 1.00 0.00 C +ATOM 756 CG1 VAL A 66 -12.293 32.698 35.254 1.00 0.00 C +ATOM 757 CG2 VAL A 66 -11.480 34.770 36.411 1.00 0.00 C +ATOM 758 H VAL A 66 -8.806 34.625 34.924 1.00 0.00 H +ATOM 759 HA VAL A 66 -9.857 32.585 36.344 1.00 0.00 H +ATOM 760 HB VAL A 66 -11.151 34.217 34.437 1.00 0.00 H +ATOM 761 HG11 VAL A 66 -13.148 33.135 35.117 1.00 0.00 H +ATOM 762 HG12 VAL A 66 -12.129 32.074 34.530 1.00 0.00 H +ATOM 763 HG13 VAL A 66 -12.308 32.218 36.097 1.00 0.00 H +ATOM 764 HG21 VAL A 66 -12.341 35.187 36.252 1.00 0.00 H +ATOM 765 HG22 VAL A 66 -11.496 34.314 37.267 1.00 0.00 H +ATOM 766 HG23 VAL A 66 -10.789 35.450 36.420 1.00 0.00 H +ATOM 767 N GLN A 67 -9.273 30.867 34.631 1.00 0.00 N +ATOM 768 CA GLN A 67 -9.076 29.882 33.582 1.00 0.00 C +ATOM 769 C GLN A 67 -10.383 29.225 33.159 1.00 0.00 C +ATOM 770 O GLN A 67 -11.063 28.615 33.957 1.00 0.00 O +ATOM 771 CB GLN A 67 -8.092 28.789 33.975 1.00 0.00 C +ATOM 772 CG GLN A 67 -7.844 27.809 32.831 1.00 0.00 C +ATOM 773 CD GLN A 67 -7.128 26.555 33.287 1.00 0.00 C +ATOM 774 OE1 GLN A 67 -5.973 26.630 33.777 1.00 0.00 O +ATOM 775 NE2 GLN A 67 -7.810 25.396 33.172 1.00 0.00 N +ATOM 776 H GLN A 67 -9.187 30.560 35.430 1.00 0.00 H +ATOM 777 HA GLN A 67 -8.707 30.382 32.837 1.00 0.00 H +ATOM 778 HB2 GLN A 67 -7.251 29.192 34.243 1.00 0.00 H +ATOM 779 HB3 GLN A 67 -8.434 28.308 34.745 1.00 0.00 H +ATOM 780 HG2 GLN A 67 -8.692 27.565 32.428 1.00 0.00 H +ATOM 781 HG3 GLN A 67 -7.318 28.246 32.143 1.00 0.00 H +ATOM 782 HE21 GLN A 67 -8.599 25.393 32.830 1.00 0.00 H +ATOM 783 HE22 GLN A 67 -7.456 24.660 33.441 1.00 0.00 H +ATOM 784 N LEU A 68 -10.681 29.286 31.861 1.00 0.00 N +ATOM 785 CA LEU A 68 -11.893 28.668 31.324 1.00 0.00 C +ATOM 786 C LEU A 68 -11.600 27.657 30.213 1.00 0.00 C +ATOM 787 O LEU A 68 -10.575 27.758 29.525 1.00 0.00 O +ATOM 788 CB LEU A 68 -12.832 29.723 30.787 1.00 0.00 C +ATOM 789 CG LEU A 68 -13.149 30.921 31.692 1.00 0.00 C +ATOM 790 CD1 LEU A 68 -12.358 32.137 31.198 1.00 0.00 C +ATOM 791 CD2 LEU A 68 -14.617 31.274 31.732 1.00 0.00 C +ATOM 792 H LEU A 68 -10.193 29.682 31.274 1.00 0.00 H +ATOM 793 HA LEU A 68 -12.305 28.192 32.062 1.00 0.00 H +ATOM 794 HB2 LEU A 68 -12.456 30.064 29.960 1.00 0.00 H +ATOM 795 HB3 LEU A 68 -13.670 29.290 30.560 1.00 0.00 H +ATOM 796 HG LEU A 68 -12.895 30.670 32.594 1.00 0.00 H +ATOM 797 HD11 LEU A 68 -12.551 32.901 31.764 1.00 0.00 H +ATOM 798 HD12 LEU A 68 -11.409 31.942 31.233 1.00 0.00 H +ATOM 799 HD13 LEU A 68 -12.613 32.340 30.284 1.00 0.00 H +ATOM 800 HD21 LEU A 68 -14.751 32.035 32.318 1.00 0.00 H +ATOM 801 HD22 LEU A 68 -14.921 31.497 30.838 1.00 0.00 H +ATOM 802 HD23 LEU A 68 -15.123 30.517 32.065 1.00 0.00 H +ATOM 803 N GLY A 69 -12.526 26.730 30.022 1.00 0.00 N +ATOM 804 CA GLY A 69 -12.509 25.850 28.812 1.00 0.00 C +ATOM 805 C GLY A 69 -11.439 24.769 28.813 1.00 0.00 C +ATOM 806 O GLY A 69 -11.157 24.177 27.768 1.00 0.00 O +ATOM 807 H GLY A 69 -13.176 26.579 30.564 1.00 0.00 H +ATOM 808 HA2 GLY A 69 -13.377 25.426 28.726 1.00 0.00 H +ATOM 809 HA3 GLY A 69 -12.386 26.406 28.027 1.00 0.00 H +ATOM 810 N SER A 70 -11.033 24.290 29.997 1.00 0.00 N +ATOM 811 CA SER A 70 -10.205 23.091 30.052 1.00 0.00 C +ATOM 812 C SER A 70 -10.424 22.327 31.334 1.00 0.00 C +ATOM 813 O SER A 70 -10.412 22.942 32.387 1.00 0.00 O +ATOM 814 CB SER A 70 -8.738 23.468 29.963 1.00 0.00 C +ATOM 815 OG SER A 70 -7.896 22.310 30.048 1.00 0.00 O +ATOM 816 H SER A 70 -11.224 24.639 30.760 1.00 0.00 H +ATOM 817 HA SER A 70 -10.458 22.530 29.302 1.00 0.00 H +ATOM 818 HB2 SER A 70 -8.571 23.931 29.127 1.00 0.00 H +ATOM 819 HB3 SER A 70 -8.516 24.085 30.678 1.00 0.00 H +ATOM 820 HG SER A 70 -7.100 22.530 29.895 1.00 0.00 H +ATOM 821 N ASP A 71 -10.276 21.025 31.241 1.00 0.00 N +ATOM 822 CA ASP A 71 -10.191 20.150 32.444 1.00 0.00 C +ATOM 823 C ASP A 71 -8.847 20.114 33.090 1.00 0.00 C +ATOM 824 O ASP A 71 -8.714 19.530 34.172 1.00 0.00 O +ATOM 825 CB ASP A 71 -10.565 18.721 32.061 1.00 0.00 C +ATOM 826 CG ASP A 71 -11.992 18.601 31.605 1.00 0.00 C +ATOM 827 OD1 ASP A 71 -12.815 19.398 32.070 1.00 0.00 O +ATOM 828 OD2 ASP A 71 -12.298 17.721 30.712 1.00 0.00 O +ATOM 829 H ASP A 71 -10.220 20.603 30.494 1.00 0.00 H +ATOM 830 HA ASP A 71 -10.807 20.534 33.087 1.00 0.00 H +ATOM 831 HB2 ASP A 71 -9.976 18.414 31.354 1.00 0.00 H +ATOM 832 HB3 ASP A 71 -10.422 18.137 32.822 1.00 0.00 H +ATOM 833 N LYS A 72 -7.832 20.712 32.482 1.00 0.00 N +ATOM 834 CA LYS A 72 -6.478 20.624 33.018 1.00 0.00 C +ATOM 835 C LYS A 72 -6.065 21.931 33.716 1.00 0.00 C +ATOM 836 O LYS A 72 -6.071 22.967 33.130 1.00 0.00 O +ATOM 837 CB LYS A 72 -5.453 20.358 31.894 1.00 0.00 C +ATOM 838 CG LYS A 72 -5.797 19.267 30.932 1.00 0.00 C +ATOM 839 CD LYS A 72 -5.549 17.907 31.410 1.00 0.00 C +ATOM 840 CE LYS A 72 -5.649 16.905 30.253 1.00 0.00 C +ATOM 841 NZ LYS A 72 -5.508 15.570 30.820 1.00 0.00 N +ATOM 842 H LYS A 72 -7.904 21.173 31.760 1.00 0.00 H +ATOM 843 HA LYS A 72 -6.482 19.892 33.654 1.00 0.00 H +ATOM 844 HB2 LYS A 72 -5.330 21.179 31.393 1.00 0.00 H +ATOM 845 HB3 LYS A 72 -4.600 20.146 32.303 1.00 0.00 H +ATOM 846 HG2 LYS A 72 -6.735 19.346 30.700 1.00 0.00 H +ATOM 847 HG3 LYS A 72 -5.290 19.404 30.116 1.00 0.00 H +ATOM 848 HD2 LYS A 72 -4.669 17.856 31.814 1.00 0.00 H +ATOM 849 HD3 LYS A 72 -6.192 17.678 32.100 1.00 0.00 H +ATOM 850 HE2 LYS A 72 -6.500 16.994 29.796 1.00 0.00 H +ATOM 851 HE3 LYS A 72 -4.956 17.072 29.596 1.00 0.00 H +ATOM 852 HZ1 LYS A 72 -5.562 14.964 30.170 1.00 0.00 H +ATOM 853 HZ2 LYS A 72 -4.718 15.501 31.225 1.00 0.00 H +ATOM 854 HZ3 LYS A 72 -6.158 15.428 31.412 1.00 0.00 H +ATOM 855 N ILE A 73 -5.675 21.879 34.966 1.00 0.00 N +ATOM 856 CA ILE A 73 -5.345 23.129 35.659 1.00 0.00 C +ATOM 857 C ILE A 73 -3.989 23.686 35.203 1.00 0.00 C +ATOM 858 O ILE A 73 -3.005 22.920 35.031 1.00 0.00 O +ATOM 859 CB ILE A 73 -5.391 22.947 37.202 1.00 0.00 C +ATOM 860 CG1 ILE A 73 -5.267 24.301 37.906 1.00 0.00 C +ATOM 861 CG2 ILE A 73 -4.273 22.062 37.683 1.00 0.00 C +ATOM 862 CD1 ILE A 73 -6.566 24.969 38.143 1.00 0.00 C +ATOM 863 H ILE A 73 -5.592 21.161 35.432 1.00 0.00 H +ATOM 864 HA ILE A 73 -6.021 23.781 35.419 1.00 0.00 H +ATOM 865 HB ILE A 73 -6.243 22.535 37.415 1.00 0.00 H +ATOM 866 HG12 ILE A 73 -4.817 24.175 38.756 1.00 0.00 H +ATOM 867 HG13 ILE A 73 -4.705 24.884 37.372 1.00 0.00 H +ATOM 868 HG21 ILE A 73 -4.327 21.967 38.647 1.00 0.00 H +ATOM 869 HG22 ILE A 73 -4.350 21.189 37.268 1.00 0.00 H +ATOM 870 HG23 ILE A 73 -3.421 22.459 37.445 1.00 0.00 H +ATOM 871 HD11 ILE A 73 -6.417 25.817 38.590 1.00 0.00 H +ATOM 872 HD12 ILE A 73 -7.010 25.124 37.295 1.00 0.00 H +ATOM 873 HD13 ILE A 73 -7.124 24.404 38.700 1.00 0.00 H +ATOM 874 N GLY A 74 -3.968 25.002 34.868 1.00 0.00 N +ATOM 875 CA GLY A 74 -2.769 25.639 34.396 1.00 0.00 C +ATOM 876 C GLY A 74 -2.493 25.304 32.951 1.00 0.00 C +ATOM 877 O GLY A 74 -1.352 25.303 32.524 1.00 0.00 O +ATOM 878 H GLY A 74 -4.652 25.521 34.916 1.00 0.00 H +ATOM 879 HA2 GLY A 74 -2.852 26.600 34.496 1.00 0.00 H +ATOM 880 HA3 GLY A 74 -2.017 25.361 34.943 1.00 0.00 H +ATOM 881 N ASP A 75 -3.520 24.871 32.249 1.00 0.00 N +ATOM 882 CA ASP A 75 -3.419 24.538 30.797 1.00 0.00 C +ATOM 883 C ASP A 75 -3.049 25.800 30.039 1.00 0.00 C +ATOM 884 O ASP A 75 -3.778 26.779 30.071 1.00 0.00 O +ATOM 885 CB ASP A 75 -4.768 24.045 30.309 1.00 0.00 C +ATOM 886 CG ASP A 75 -4.750 23.495 28.875 1.00 0.00 C +ATOM 887 OD1 ASP A 75 -3.891 23.907 27.971 1.00 0.00 O +ATOM 888 OD2 ASP A 75 -5.670 22.713 28.609 1.00 0.00 O +ATOM 889 H ASP A 75 -4.305 24.754 32.580 1.00 0.00 H +ATOM 890 HA ASP A 75 -2.748 23.852 30.655 1.00 0.00 H +ATOM 891 HB2 ASP A 75 -5.084 23.351 30.908 1.00 0.00 H +ATOM 892 HB3 ASP A 75 -5.406 24.774 30.358 1.00 0.00 H +ATOM 893 N GLN A 76 -1.970 25.717 29.276 1.00 0.00 N +ATOM 894 CA GLN A 76 -1.455 26.864 28.563 1.00 0.00 C +ATOM 895 C GLN A 76 -2.267 27.232 27.358 1.00 0.00 C +ATOM 896 O GLN A 76 -2.090 28.301 26.828 1.00 0.00 O +ATOM 897 CB GLN A 76 -0.013 26.617 28.124 1.00 0.00 C +ATOM 898 CG GLN A 76 1.022 26.914 29.191 1.00 0.00 C +ATOM 899 CD GLN A 76 0.609 28.036 30.139 1.00 0.00 C +ATOM 900 OE1 GLN A 76 -0.114 27.812 31.129 1.00 0.00 O +ATOM 901 NE2 GLN A 76 1.126 29.216 29.897 1.00 0.00 N +ATOM 902 H GLN A 76 -1.519 24.994 29.159 1.00 0.00 H +ATOM 903 HA GLN A 76 -1.503 27.605 29.187 1.00 0.00 H +ATOM 904 HB2 GLN A 76 0.077 25.691 27.850 1.00 0.00 H +ATOM 905 HB3 GLN A 76 0.175 27.163 27.345 1.00 0.00 H +ATOM 906 HG2 GLN A 76 1.186 26.109 29.706 1.00 0.00 H +ATOM 907 HG3 GLN A 76 1.859 27.153 28.763 1.00 0.00 H +ATOM 908 HE21 GLN A 76 1.621 29.335 29.204 1.00 0.00 H +ATOM 909 HE22 GLN A 76 0.970 29.871 30.432 1.00 0.00 H +ATOM 910 N SER A 79 -3.157 26.351 26.925 1.00 0.00 N +ATOM 911 CA SER A 79 -3.976 26.596 25.743 1.00 0.00 C +ATOM 912 C SER A 79 -5.305 27.167 26.076 1.00 0.00 C +ATOM 913 O SER A 79 -6.051 27.581 25.197 1.00 0.00 O +ATOM 914 CB SER A 79 -4.186 25.309 24.981 1.00 0.00 C +ATOM 915 OG SER A 79 -4.991 24.419 25.713 1.00 0.00 O +ATOM 916 H SER A 79 -3.305 25.594 27.306 1.00 0.00 H +ATOM 917 HA SER A 79 -3.495 27.243 25.203 1.00 0.00 H +ATOM 918 HB2 SER A 79 -4.602 25.499 24.126 1.00 0.00 H +ATOM 919 HB3 SER A 79 -3.329 24.896 24.793 1.00 0.00 H +ATOM 920 HG SER A 79 -4.837 24.511 26.534 1.00 0.00 H +ATOM 921 N ALA A 80 -5.665 27.078 27.330 1.00 0.00 N +ATOM 922 CA ALA A 80 -6.976 27.504 27.790 1.00 0.00 C +ATOM 923 C ALA A 80 -7.063 29.041 27.828 1.00 0.00 C +ATOM 924 O ALA A 80 -6.131 29.709 28.276 1.00 0.00 O +ATOM 925 CB ALA A 80 -7.212 26.944 29.152 1.00 0.00 C +ATOM 926 H ALA A 80 -5.158 26.767 27.951 1.00 0.00 H +ATOM 927 HA ALA A 80 -7.654 27.179 27.177 1.00 0.00 H +ATOM 928 HB1 ALA A 80 -8.085 27.222 29.470 1.00 0.00 H +ATOM 929 HB2 ALA A 80 -7.175 25.975 29.115 1.00 0.00 H +ATOM 930 HB3 ALA A 80 -6.529 27.270 29.759 1.00 0.00 H +ATOM 931 N GLN A 81 -8.265 29.548 27.654 1.00 0.00 N +ATOM 932 CA GLN A 81 -8.482 30.954 27.831 1.00 0.00 C +ATOM 933 C GLN A 81 -8.285 31.346 29.257 1.00 0.00 C +ATOM 934 O GLN A 81 -8.821 30.687 30.153 1.00 0.00 O +ATOM 935 CB GLN A 81 -9.840 31.384 27.418 1.00 0.00 C +ATOM 936 CG GLN A 81 -9.921 32.916 27.458 1.00 0.00 C +ATOM 937 CD GLN A 81 -10.879 33.493 26.464 1.00 0.00 C +ATOM 938 OE1 GLN A 81 -11.857 32.817 26.023 1.00 0.00 O +ATOM 939 NE2 GLN A 81 -10.634 34.756 26.089 1.00 0.00 N +ATOM 940 H GLN A 81 -8.962 29.095 27.435 1.00 0.00 H +ATOM 941 HA GLN A 81 -7.832 31.394 27.261 1.00 0.00 H +ATOM 942 HB2 GLN A 81 -10.034 31.063 26.524 1.00 0.00 H +ATOM 943 HB3 GLN A 81 -10.506 30.999 28.009 1.00 0.00 H +ATOM 944 HG2 GLN A 81 -10.184 33.195 28.349 1.00 0.00 H +ATOM 945 HG3 GLN A 81 -9.038 33.283 27.295 1.00 0.00 H +ATOM 946 HE21 GLN A 81 -9.958 35.178 26.414 1.00 0.00 H +ATOM 947 HE22 GLN A 81 -11.152 35.145 25.524 1.00 0.00 H +ATOM 948 N LYS A 82 -7.600 32.465 29.446 1.00 0.00 N +ATOM 949 CA LYS A 82 -7.417 33.072 30.725 1.00 0.00 C +ATOM 950 C LYS A 82 -7.901 34.542 30.608 1.00 0.00 C +ATOM 951 O LYS A 82 -7.339 35.314 29.862 1.00 0.00 O +ATOM 952 CB LYS A 82 -5.915 33.036 31.116 1.00 0.00 C +ATOM 953 CG LYS A 82 -5.644 33.114 32.627 1.00 0.00 C +ATOM 954 CD LYS A 82 -4.112 33.127 32.930 1.00 0.00 C +ATOM 955 CE LYS A 82 -3.815 32.716 34.390 1.00 0.00 C +ATOM 956 NZ LYS A 82 -2.363 32.712 34.791 1.00 0.00 N +ATOM 957 H LYS A 82 -7.222 32.896 28.805 1.00 0.00 H +ATOM 958 HA LYS A 82 -7.918 32.599 31.408 1.00 0.00 H +ATOM 959 HB2 LYS A 82 -5.523 32.219 30.771 1.00 0.00 H +ATOM 960 HB3 LYS A 82 -5.462 33.774 30.680 1.00 0.00 H +ATOM 961 HG2 LYS A 82 -6.054 33.914 32.990 1.00 0.00 H +ATOM 962 HG3 LYS A 82 -6.057 32.357 33.071 1.00 0.00 H +ATOM 963 HD2 LYS A 82 -3.657 32.522 32.324 1.00 0.00 H +ATOM 964 HD3 LYS A 82 -3.757 34.014 32.765 1.00 0.00 H +ATOM 965 HE2 LYS A 82 -4.294 33.318 34.981 1.00 0.00 H +ATOM 966 HE3 LYS A 82 -4.176 31.828 34.537 1.00 0.00 H +ATOM 967 HZ1 LYS A 82 -2.258 32.217 35.523 1.00 0.00 H +ATOM 968 HZ2 LYS A 82 -1.873 32.372 34.130 1.00 0.00 H +ATOM 969 HZ3 LYS A 82 -2.098 33.545 34.957 1.00 0.00 H +ATOM 970 N ILE A 83 -8.834 34.920 31.465 1.00 0.00 N +ATOM 971 CA ILE A 83 -9.373 36.271 31.499 1.00 0.00 C +ATOM 972 C ILE A 83 -9.168 36.849 32.895 1.00 0.00 C +ATOM 973 O ILE A 83 -9.397 36.188 33.877 1.00 0.00 O +ATOM 974 CB ILE A 83 -10.854 36.260 31.168 1.00 0.00 C +ATOM 975 CG1 ILE A 83 -11.037 35.633 29.789 1.00 0.00 C +ATOM 976 CG2 ILE A 83 -11.420 37.650 31.269 1.00 0.00 C +ATOM 977 CD1 ILE A 83 -12.486 35.433 29.374 1.00 0.00 C +ATOM 978 H ILE A 83 -9.178 34.394 32.052 1.00 0.00 H +ATOM 979 HA ILE A 83 -8.913 36.815 30.841 1.00 0.00 H +ATOM 980 HB ILE A 83 -11.349 35.723 31.806 1.00 0.00 H +ATOM 981 HG12 ILE A 83 -10.598 36.194 29.130 1.00 0.00 H +ATOM 982 HG13 ILE A 83 -10.587 34.774 29.775 1.00 0.00 H +ATOM 983 HG21 ILE A 83 -12.366 37.631 31.056 1.00 0.00 H +ATOM 984 HG22 ILE A 83 -11.299 37.984 32.172 1.00 0.00 H +ATOM 985 HG23 ILE A 83 -10.960 38.233 30.645 1.00 0.00 H +ATOM 986 HD11 ILE A 83 -12.518 35.032 28.491 1.00 0.00 H +ATOM 987 HD12 ILE A 83 -12.927 34.848 30.010 1.00 0.00 H +ATOM 988 HD13 ILE A 83 -12.939 36.291 29.356 1.00 0.00 H +ATOM 989 N LYS A 84 -8.622 38.037 32.952 1.00 0.00 N +ATOM 990 CA LYS A 84 -8.408 38.680 34.195 1.00 0.00 C +ATOM 991 C LYS A 84 -9.759 39.202 34.780 1.00 0.00 C +ATOM 992 O LYS A 84 -10.680 39.538 34.057 1.00 0.00 O +ATOM 993 CB LYS A 84 -7.429 39.814 33.981 1.00 0.00 C +ATOM 994 CG LYS A 84 -6.992 40.496 35.233 1.00 0.00 C +ATOM 995 CD LYS A 84 -5.978 41.597 34.907 1.00 0.00 C +ATOM 996 CE LYS A 84 -5.955 42.655 35.952 1.00 0.00 C +ATOM 997 NZ LYS A 84 -4.721 43.518 35.804 1.00 0.00 N +ATOM 998 H LYS A 84 -8.367 38.487 32.265 1.00 0.00 H +ATOM 999 HA LYS A 84 -8.040 38.053 34.837 1.00 0.00 H +ATOM 1000 HB2 LYS A 84 -6.646 39.469 33.524 1.00 0.00 H +ATOM 1001 HB3 LYS A 84 -7.835 40.470 33.393 1.00 0.00 H +ATOM 1002 HG2 LYS A 84 -7.760 40.878 35.687 1.00 0.00 H +ATOM 1003 HG3 LYS A 84 -6.596 39.851 35.840 1.00 0.00 H +ATOM 1004 HD2 LYS A 84 -5.094 41.207 34.822 1.00 0.00 H +ATOM 1005 HD3 LYS A 84 -6.197 41.994 34.049 1.00 0.00 H +ATOM 1006 HE2 LYS A 84 -6.751 43.205 35.881 1.00 0.00 H +ATOM 1007 HE3 LYS A 84 -5.968 42.248 36.832 1.00 0.00 H +ATOM 1008 HZ1 LYS A 84 -4.503 43.862 36.595 1.00 0.00 H +ATOM 1009 HZ2 LYS A 84 -4.047 43.023 35.500 1.00 0.00 H +ATOM 1010 HZ3 LYS A 84 -4.887 44.177 35.230 1.00 0.00 H +ATOM 1011 N ALA A 85 -9.832 39.328 36.091 1.00 0.00 N +ATOM 1012 CA ALA A 85 -11.014 39.875 36.725 1.00 0.00 C +ATOM 1013 C ALA A 85 -10.570 40.624 37.950 1.00 0.00 C +ATOM 1014 O ALA A 85 -9.584 40.220 38.584 1.00 0.00 O +ATOM 1015 CB ALA A 85 -11.977 38.735 37.115 1.00 0.00 C +ATOM 1016 H ALA A 85 -9.205 39.102 36.635 1.00 0.00 H +ATOM 1017 HA ALA A 85 -11.483 40.470 36.119 1.00 0.00 H +ATOM 1018 HB1 ALA A 85 -12.766 39.108 37.539 1.00 0.00 H +ATOM 1019 HB2 ALA A 85 -12.239 38.246 36.319 1.00 0.00 H +ATOM 1020 HB3 ALA A 85 -11.533 38.133 37.733 1.00 0.00 H +ATOM 1021 N THR A 86 -11.179 41.785 38.190 1.00 0.00 N +ATOM 1022 CA THR A 86 -10.794 42.613 39.272 1.00 0.00 C +ATOM 1023 C THR A 86 -11.970 43.165 40.075 1.00 0.00 C +ATOM 1024 O THR A 86 -11.734 43.875 41.027 1.00 0.00 O +ATOM 1025 CB THR A 86 -9.961 43.806 38.781 1.00 0.00 C +ATOM 1026 OG1 THR A 86 -10.793 44.691 38.006 1.00 0.00 O +ATOM 1027 CG2 THR A 86 -8.795 43.349 37.920 1.00 0.00 C +ATOM 1028 H THR A 86 -11.826 42.096 37.716 1.00 0.00 H +ATOM 1029 HA THR A 86 -10.274 42.037 39.853 1.00 0.00 H +ATOM 1030 HB THR A 86 -9.611 44.266 39.560 1.00 0.00 H +ATOM 1031 HG1 THR A 86 -11.289 44.239 37.501 1.00 0.00 H +ATOM 1032 HG21 THR A 86 -8.288 44.122 37.625 1.00 0.00 H +ATOM 1033 HG22 THR A 86 -8.220 42.764 38.438 1.00 0.00 H +ATOM 1034 HG23 THR A 86 -9.132 42.869 37.147 1.00 0.00 H +ATOM 1035 N LYS A 87 -13.209 42.868 39.683 1.00 0.00 N +ATOM 1036 CA LYS A 87 -14.410 43.287 40.450 1.00 0.00 C +ATOM 1037 C LYS A 87 -15.147 42.114 41.014 1.00 0.00 C +ATOM 1038 O LYS A 87 -15.520 41.161 40.279 1.00 0.00 O +ATOM 1039 CB LYS A 87 -15.379 44.106 39.564 1.00 0.00 C +ATOM 1040 CG LYS A 87 -14.916 45.540 39.311 1.00 0.00 C +ATOM 1041 CD LYS A 87 -14.894 45.868 37.832 1.00 0.00 C +ATOM 1042 CE LYS A 87 -13.587 45.464 37.239 1.00 0.00 C +ATOM 1043 NZ LYS A 87 -13.637 45.490 35.780 1.00 0.00 N +ATOM 1044 H LYS A 87 -13.387 42.421 38.970 1.00 0.00 H +ATOM 1045 HA LYS A 87 -14.091 43.839 41.181 1.00 0.00 H +ATOM 1046 HB2 LYS A 87 -15.486 43.654 38.712 1.00 0.00 H +ATOM 1047 HB3 LYS A 87 -16.252 44.126 39.986 1.00 0.00 H +ATOM 1048 HG2 LYS A 87 -15.506 46.157 39.771 1.00 0.00 H +ATOM 1049 HG3 LYS A 87 -14.029 45.665 39.684 1.00 0.00 H +ATOM 1050 HD2 LYS A 87 -15.619 45.408 37.380 1.00 0.00 H +ATOM 1051 HD3 LYS A 87 -15.037 46.819 37.702 1.00 0.00 H +ATOM 1052 HE2 LYS A 87 -12.889 46.061 37.552 1.00 0.00 H +ATOM 1053 HE3 LYS A 87 -13.354 44.572 37.541 1.00 0.00 H +ATOM 1054 HZ1 LYS A 87 -12.809 45.520 35.455 1.00 0.00 H +ATOM 1055 HZ2 LYS A 87 -14.045 44.757 35.484 1.00 0.00 H +ATOM 1056 HZ3 LYS A 87 -14.087 46.209 35.511 1.00 0.00 H +ATOM 1057 N SER A 88 -15.326 42.148 42.324 1.00 0.00 N +ATOM 1058 CA SER A 88 -16.056 41.103 43.035 1.00 0.00 C +ATOM 1059 C SER A 88 -17.268 41.758 43.722 1.00 0.00 C +ATOM 1060 O SER A 88 -17.127 42.875 44.297 1.00 0.00 O +ATOM 1061 CB SER A 88 -15.160 40.421 44.073 1.00 0.00 C +ATOM 1062 OG SER A 88 -13.880 40.065 43.598 1.00 0.00 O +ATOM 1063 H SER A 88 -15.029 42.777 42.830 1.00 0.00 H +ATOM 1064 HA SER A 88 -16.348 40.421 42.411 1.00 0.00 H +ATOM 1065 HB2 SER A 88 -15.057 41.014 44.834 1.00 0.00 H +ATOM 1066 HB3 SER A 88 -15.607 39.622 44.394 1.00 0.00 H +ATOM 1067 HG SER A 88 -13.917 39.310 43.231 1.00 0.00 H +ATOM 1068 N PHE A 89 -18.289 40.935 43.947 1.00 0.00 N +ATOM 1069 CA PHE A 89 -19.518 41.331 44.518 1.00 0.00 C +ATOM 1070 C PHE A 89 -19.950 40.253 45.456 1.00 0.00 C +ATOM 1071 O PHE A 89 -20.676 39.327 45.095 1.00 0.00 O +ATOM 1072 CB PHE A 89 -20.598 41.579 43.419 1.00 0.00 C +ATOM 1073 CG PHE A 89 -20.196 42.579 42.390 1.00 0.00 C +ATOM 1074 CD1 PHE A 89 -19.338 42.228 41.367 1.00 0.00 C +ATOM 1075 CD2 PHE A 89 -20.778 43.850 42.360 1.00 0.00 C +ATOM 1076 CE1 PHE A 89 -18.962 43.157 40.416 1.00 0.00 C +ATOM 1077 CE2 PHE A 89 -20.499 44.735 41.328 1.00 0.00 C +ATOM 1078 CZ PHE A 89 -19.500 44.427 40.434 1.00 0.00 C +ATOM 1079 H PHE A 89 -18.260 40.097 43.754 1.00 0.00 H +ATOM 1080 HA PHE A 89 -19.408 42.169 44.995 1.00 0.00 H +ATOM 1081 HB2 PHE A 89 -20.798 40.738 42.979 1.00 0.00 H +ATOM 1082 HB3 PHE A 89 -21.417 41.878 43.845 1.00 0.00 H +ATOM 1083 HD1 PHE A 89 -19.010 41.359 41.318 1.00 0.00 H +ATOM 1084 HD2 PHE A 89 -21.359 44.105 43.040 1.00 0.00 H +ATOM 1085 HE1 PHE A 89 -18.344 42.925 39.761 1.00 0.00 H +ATOM 1086 HE2 PHE A 89 -20.981 45.526 41.242 1.00 0.00 H +ATOM 1087 HZ PHE A 89 -19.188 45.074 39.843 1.00 0.00 H +ATOM 1088 N ARG A 90 -19.450 40.330 46.699 1.00 0.00 N +ATOM 1089 CA ARG A 90 -19.994 39.478 47.767 1.00 0.00 C +ATOM 1090 C ARG A 90 -21.404 39.792 48.116 1.00 0.00 C +ATOM 1091 O ARG A 90 -21.764 40.959 48.267 1.00 0.00 O +ATOM 1092 CB ARG A 90 -19.176 39.629 49.044 1.00 0.00 C +ATOM 1093 CG ARG A 90 -17.807 39.072 48.986 1.00 0.00 C +ATOM 1094 CD ARG A 90 -17.206 39.181 50.364 1.00 0.00 C +ATOM 1095 NE ARG A 90 -16.041 38.371 50.547 1.00 0.00 N +ATOM 1096 CZ ARG A 90 -14.979 38.738 51.278 1.00 0.00 C +ATOM 1097 NH1 ARG A 90 -13.948 37.884 51.435 1.00 0.00 N +ATOM 1098 NH2 ARG A 90 -14.913 39.960 51.792 1.00 0.00 N +ATOM 1099 H ARG A 90 -18.813 40.855 46.939 1.00 0.00 H +ATOM 1100 HA ARG A 90 -19.951 38.575 47.415 1.00 0.00 H +ATOM 1101 HB2 ARG A 90 -19.117 40.572 49.263 1.00 0.00 H +ATOM 1102 HB3 ARG A 90 -19.654 39.199 49.770 1.00 0.00 H +ATOM 1103 HG2 ARG A 90 -17.829 38.146 48.697 1.00 0.00 H +ATOM 1104 HG3 ARG A 90 -17.269 39.558 48.341 1.00 0.00 H +ATOM 1105 HD2 ARG A 90 -16.977 40.108 50.536 1.00 0.00 H +ATOM 1106 HD3 ARG A 90 -17.873 38.927 51.021 1.00 0.00 H +ATOM 1107 HE ARG A 90 -16.021 37.601 50.164 1.00 0.00 H +ATOM 1108 HH11 ARG A 90 -13.973 37.107 51.067 1.00 0.00 H +ATOM 1109 HH12 ARG A 90 -13.265 38.116 51.903 1.00 0.00 H +ATOM 1110 HH21 ARG A 90 -15.553 40.519 51.656 1.00 0.00 H +ATOM 1111 HH22 ARG A 90 -14.231 40.193 52.261 1.00 0.00 H +ATOM 1112 N HIS A 91 -22.098 38.770 48.595 1.00 0.00 N +ATOM 1113 CA HIS A 91 -23.304 38.969 49.270 1.00 0.00 C +ATOM 1114 C HIS A 91 -22.998 39.732 50.611 1.00 0.00 C +ATOM 1115 O HIS A 91 -22.080 39.381 51.302 1.00 0.00 O +ATOM 1116 CB HIS A 91 -23.935 37.673 49.637 1.00 0.00 C +ATOM 1117 CG HIS A 91 -25.295 37.824 50.211 1.00 0.00 C +ATOM 1118 ND1 HIS A 91 -25.524 38.091 51.557 1.00 0.00 N +ATOM 1119 CD2 HIS A 91 -26.512 37.734 49.636 1.00 0.00 C +ATOM 1120 CE1 HIS A 91 -26.822 38.191 51.757 1.00 0.00 C +ATOM 1121 NE2 HIS A 91 -27.441 37.943 50.623 1.00 0.00 N +ATOM 1122 H HIS A 91 -21.859 37.947 48.523 1.00 0.00 H +ATOM 1123 HA HIS A 91 -23.901 39.467 48.690 1.00 0.00 H +ATOM 1124 HB2 HIS A 91 -23.984 37.110 48.849 1.00 0.00 H +ATOM 1125 HB3 HIS A 91 -23.369 37.215 50.278 1.00 0.00 H +ATOM 1126 HD1 HIS A 91 -24.917 38.177 52.160 1.00 0.00 H +ATOM 1127 HD2 HIS A 91 -26.688 37.562 48.739 1.00 0.00 H +ATOM 1128 HE1 HIS A 91 -27.232 38.402 52.565 1.00 0.00 H +ATOM 1129 HE2 HIS A 91 -28.294 37.916 50.517 1.00 0.00 H +ATOM 1130 N PRO A 92 -23.750 40.784 50.890 1.00 0.00 N +ATOM 1131 CA PRO A 92 -23.365 41.678 51.977 1.00 0.00 C +ATOM 1132 C PRO A 92 -23.387 41.003 53.313 1.00 0.00 C +ATOM 1133 O PRO A 92 -22.723 41.472 54.230 1.00 0.00 O +ATOM 1134 CB PRO A 92 -24.365 42.818 51.902 1.00 0.00 C +ATOM 1135 CG PRO A 92 -25.298 42.532 50.771 1.00 0.00 C +ATOM 1136 CD PRO A 92 -24.938 41.234 50.144 1.00 0.00 C +ATOM 1137 HA PRO A 92 -22.449 41.984 51.881 1.00 0.00 H +ATOM 1138 HB2 PRO A 92 -24.855 42.896 52.736 1.00 0.00 H +ATOM 1139 HB3 PRO A 92 -23.908 43.662 51.761 1.00 0.00 H +ATOM 1140 HG2 PRO A 92 -26.212 42.503 51.093 1.00 0.00 H +ATOM 1141 HG3 PRO A 92 -25.251 43.243 50.113 1.00 0.00 H +ATOM 1142 HD2 PRO A 92 -25.663 40.594 50.215 1.00 0.00 H +ATOM 1143 HD3 PRO A 92 -24.744 41.339 49.200 1.00 0.00 H +ATOM 1144 N GLY A 93 -24.052 39.854 53.406 1.00 0.00 N +ATOM 1145 CA GLY A 93 -24.268 39.174 54.706 1.00 0.00 C +ATOM 1146 C GLY A 93 -23.173 38.195 55.030 1.00 0.00 C +ATOM 1147 O GLY A 93 -23.254 37.446 56.007 1.00 0.00 O +ATOM 1148 H GLY A 93 -24.391 39.442 52.732 1.00 0.00 H +ATOM 1149 HA2 GLY A 93 -24.323 39.839 55.410 1.00 0.00 H +ATOM 1150 HA3 GLY A 93 -25.119 38.709 54.687 1.00 0.00 H +ATOM 1151 N TYR A 94 -22.185 38.104 54.156 1.00 0.00 N +ATOM 1152 CA TYR A 94 -21.104 37.122 54.306 1.00 0.00 C +ATOM 1153 C TYR A 94 -20.431 37.306 55.651 1.00 0.00 C +ATOM 1154 O TYR A 94 -20.042 38.423 56.011 1.00 0.00 O +ATOM 1155 CB TYR A 94 -20.041 37.316 53.244 1.00 0.00 C +ATOM 1156 CG TYR A 94 -18.766 36.539 53.510 1.00 0.00 C +ATOM 1157 CD1 TYR A 94 -18.785 35.150 53.608 1.00 0.00 C +ATOM 1158 CD2 TYR A 94 -17.549 37.173 53.585 1.00 0.00 C +ATOM 1159 CE1 TYR A 94 -17.649 34.447 53.913 1.00 0.00 C +ATOM 1160 CE2 TYR A 94 -16.385 36.471 53.828 1.00 0.00 C +ATOM 1161 CZ TYR A 94 -16.445 35.108 53.979 1.00 0.00 C +ATOM 1162 OH TYR A 94 -15.311 34.399 54.197 1.00 0.00 O +ATOM 1163 H TYR A 94 -22.115 38.604 53.460 1.00 0.00 H +ATOM 1164 HA TYR A 94 -21.498 36.239 54.225 1.00 0.00 H +ATOM 1165 HB2 TYR A 94 -20.401 37.047 52.384 1.00 0.00 H +ATOM 1166 HB3 TYR A 94 -19.828 38.260 53.180 1.00 0.00 H +ATOM 1167 HD1 TYR A 94 -19.582 34.692 53.464 1.00 0.00 H +ATOM 1168 HD2 TYR A 94 -17.509 38.095 53.470 1.00 0.00 H +ATOM 1169 HE1 TYR A 94 -17.692 33.532 54.074 1.00 0.00 H +ATOM 1170 HE2 TYR A 94 -15.571 36.916 53.889 1.00 0.00 H +ATOM 1171 HH TYR A 94 -15.498 33.582 54.256 1.00 0.00 H +ATOM 1172 N SER A 95 -20.275 36.216 56.370 1.00 0.00 N +ATOM 1173 CA SER A 95 -19.627 36.231 57.649 1.00 0.00 C +ATOM 1174 C SER A 95 -18.302 35.468 57.684 1.00 0.00 C +ATOM 1175 O SER A 95 -18.238 34.294 57.327 1.00 0.00 O +ATOM 1176 CB SER A 95 -20.551 35.685 58.738 1.00 0.00 C +ATOM 1177 OG SER A 95 -19.876 35.682 59.963 1.00 0.00 O +ATOM 1178 H SER A 95 -20.547 35.439 56.123 1.00 0.00 H +ATOM 1179 HA SER A 95 -19.423 37.164 57.818 1.00 0.00 H +ATOM 1180 HB2 SER A 95 -21.351 36.230 58.800 1.00 0.00 H +ATOM 1181 HB3 SER A 95 -20.837 34.786 58.513 1.00 0.00 H +ATOM 1182 HG SER A 95 -19.539 36.439 60.099 1.00 0.00 H +ATOM 1183 N THR A 96 -17.274 36.112 58.219 1.00 0.00 N +ATOM 1184 CA THR A 96 -16.003 35.464 58.376 1.00 0.00 C +ATOM 1185 C THR A 96 -15.977 34.678 59.623 1.00 0.00 C +ATOM 1186 O THR A 96 -15.004 33.988 59.867 1.00 0.00 O +ATOM 1187 CB THR A 96 -14.841 36.448 58.425 1.00 0.00 C +ATOM 1188 OG1 THR A 96 -15.046 37.368 59.466 1.00 0.00 O +ATOM 1189 CG2 THR A 96 -14.712 37.172 57.104 1.00 0.00 C +ATOM 1190 H THR A 96 -17.301 36.926 58.495 1.00 0.00 H +ATOM 1191 HA THR A 96 -15.897 34.893 57.599 1.00 0.00 H +ATOM 1192 HB THR A 96 -14.019 35.961 58.589 1.00 0.00 H +ATOM 1193 HG1 THR A 96 -15.019 36.967 60.204 1.00 0.00 H +ATOM 1194 HG21 THR A 96 -13.970 37.795 57.147 1.00 0.00 H +ATOM 1195 HG22 THR A 96 -14.552 36.528 56.396 1.00 0.00 H +ATOM 1196 HG23 THR A 96 -15.531 37.658 56.920 1.00 0.00 H +ATOM 1197 N LYS A 97 -17.002 34.834 60.459 1.00 0.00 N +ATOM 1198 CA LYS A 97 -17.093 34.085 61.707 1.00 0.00 C +ATOM 1199 C LYS A 97 -17.976 32.859 61.606 1.00 0.00 C +ATOM 1200 O LYS A 97 -17.667 31.835 62.213 1.00 0.00 O +ATOM 1201 CB LYS A 97 -17.639 34.975 62.848 1.00 0.00 C +ATOM 1202 CG LYS A 97 -16.753 36.140 63.270 1.00 0.00 C +ATOM 1203 CD LYS A 97 -15.590 35.634 64.099 1.00 0.00 C +ATOM 1204 CE LYS A 97 -14.782 36.758 64.699 1.00 0.00 C +ATOM 1205 NZ LYS A 97 -13.650 36.161 65.392 1.00 0.00 N +ATOM 1206 H LYS A 97 -17.658 35.372 60.319 1.00 0.00 H +ATOM 1207 HA LYS A 97 -16.187 33.795 61.898 1.00 0.00 H +ATOM 1208 HB2 LYS A 97 -18.499 35.329 62.574 1.00 0.00 H +ATOM 1209 HB3 LYS A 97 -17.797 34.415 63.624 1.00 0.00 H +ATOM 1210 HG2 LYS A 97 -16.422 36.605 62.486 1.00 0.00 H +ATOM 1211 HG3 LYS A 97 -17.271 36.781 63.783 1.00 0.00 H +ATOM 1212 HD2 LYS A 97 -15.925 35.065 64.809 1.00 0.00 H +ATOM 1213 HD3 LYS A 97 -15.014 35.085 63.544 1.00 0.00 H +ATOM 1214 HE2 LYS A 97 -14.477 37.366 64.007 1.00 0.00 H +ATOM 1215 HE3 LYS A 97 -15.324 37.277 65.314 1.00 0.00 H +ATOM 1216 HZ1 LYS A 97 -13.334 36.735 65.995 1.00 0.00 H +ATOM 1217 HZ2 LYS A 97 -13.912 35.416 65.802 1.00 0.00 H +ATOM 1218 HZ3 LYS A 97 -13.011 35.967 64.804 1.00 0.00 H +ATOM 1219 N THR A 98 -19.175 33.024 61.066 1.00 0.00 N +ATOM 1220 CA THR A 98 -20.127 31.930 61.040 1.00 0.00 C +ATOM 1221 C THR A 98 -20.228 31.306 59.639 1.00 0.00 C +ATOM 1222 O THR A 98 -20.943 30.318 59.464 1.00 0.00 O +ATOM 1223 CB THR A 98 -21.531 32.369 61.394 1.00 0.00 C +ATOM 1224 OG1 THR A 98 -21.990 33.272 60.393 1.00 0.00 O +ATOM 1225 CG2 THR A 98 -21.609 33.010 62.799 1.00 0.00 C +ATOM 1226 H THR A 98 -19.454 33.756 60.712 1.00 0.00 H +ATOM 1227 HA THR A 98 -19.792 31.297 61.694 1.00 0.00 H +ATOM 1228 HB THR A 98 -22.104 31.587 61.423 1.00 0.00 H +ATOM 1229 HG1 THR A 98 -22.573 33.781 60.720 1.00 0.00 H +ATOM 1230 HG21 THR A 98 -22.524 33.275 62.983 1.00 0.00 H +ATOM 1231 HG22 THR A 98 -21.319 32.367 63.465 1.00 0.00 H +ATOM 1232 HG23 THR A 98 -21.034 33.790 62.831 1.00 0.00 H +ATOM 1233 N HIS A 99 -19.663 31.979 58.635 1.00 0.00 N +ATOM 1234 CA HIS A 99 -19.577 31.445 57.263 1.00 0.00 C +ATOM 1235 C HIS A 99 -20.890 31.446 56.518 1.00 0.00 C +ATOM 1236 O HIS A 99 -20.984 30.911 55.423 1.00 0.00 O +ATOM 1237 CB HIS A 99 -18.968 30.057 57.238 1.00 0.00 C +ATOM 1238 CG HIS A 99 -17.734 29.920 58.075 1.00 0.00 C +ATOM 1239 ND1 HIS A 99 -16.596 30.673 57.852 1.00 0.00 N +ATOM 1240 CD2 HIS A 99 -17.526 29.265 59.245 1.00 0.00 C +ATOM 1241 CE1 HIS A 99 -15.714 30.427 58.801 1.00 0.00 C +ATOM 1242 NE2 HIS A 99 -16.247 29.562 59.654 1.00 0.00 N +ATOM 1243 H HIS A 99 -19.316 32.761 58.726 1.00 0.00 H +ATOM 1244 HA HIS A 99 -18.991 32.060 56.795 1.00 0.00 H +ATOM 1245 HB2 HIS A 99 -19.629 29.418 57.546 1.00 0.00 H +ATOM 1246 HB3 HIS A 99 -18.754 29.824 56.321 1.00 0.00 H +ATOM 1247 HD1 HIS A 99 -16.481 31.217 57.196 1.00 0.00 H +ATOM 1248 HD2 HIS A 99 -18.134 28.718 59.687 1.00 0.00 H +ATOM 1249 HE1 HIS A 99 -14.863 30.797 58.862 1.00 0.00 H +ATOM 1250 HE2 HIS A 99 -15.857 29.240 60.349 1.00 0.00 H +ATOM 1251 N VAL A 100 -21.914 32.050 57.085 1.00 0.00 N +ATOM 1252 CA VAL A 100 -23.171 32.239 56.331 1.00 0.00 C +ATOM 1253 C VAL A 100 -23.002 33.157 55.124 1.00 0.00 C +ATOM 1254 O VAL A 100 -22.109 33.978 55.094 1.00 0.00 O +ATOM 1255 CB VAL A 100 -24.254 32.857 57.223 1.00 0.00 C +ATOM 1256 CG1 VAL A 100 -24.442 31.987 58.465 1.00 0.00 C +ATOM 1257 CG2 VAL A 100 -23.875 34.290 57.632 1.00 0.00 C +ATOM 1258 H VAL A 100 -21.919 32.358 57.888 1.00 0.00 H +ATOM 1259 HA VAL A 100 -23.428 31.354 56.027 1.00 0.00 H +ATOM 1260 HB VAL A 100 -25.085 32.898 56.725 1.00 0.00 H +ATOM 1261 HG11 VAL A 100 -25.127 32.375 59.032 1.00 0.00 H +ATOM 1262 HG12 VAL A 100 -24.712 31.095 58.197 1.00 0.00 H +ATOM 1263 HG13 VAL A 100 -23.607 31.938 58.955 1.00 0.00 H +ATOM 1264 HG21 VAL A 100 -24.572 34.661 58.195 1.00 0.00 H +ATOM 1265 HG22 VAL A 100 -23.038 34.276 58.122 1.00 0.00 H +ATOM 1266 HG23 VAL A 100 -23.775 34.838 56.838 1.00 0.00 H +ATOM 1267 N ASN A 101 -23.863 32.999 54.119 1.00 0.00 N +ATOM 1268 CA ASN A 101 -23.780 33.816 52.881 1.00 0.00 C +ATOM 1269 C ASN A 101 -22.435 33.771 52.152 1.00 0.00 C +ATOM 1270 O ASN A 101 -21.963 34.804 51.550 1.00 0.00 O +ATOM 1271 CB ASN A 101 -24.247 35.243 53.140 1.00 0.00 C +ATOM 1272 CG ASN A 101 -25.598 35.301 53.878 1.00 0.00 C +ATOM 1273 OD1 ASN A 101 -26.622 34.781 53.372 1.00 0.00 O +ATOM 1274 ND2 ASN A 101 -25.638 36.012 55.001 1.00 0.00 N +ATOM 1275 H ASN A 101 -24.506 32.428 54.124 1.00 0.00 H +ATOM 1276 HA ASN A 101 -24.391 33.393 52.257 1.00 0.00 H +ATOM 1277 HB2 ASN A 101 -23.576 35.709 53.664 1.00 0.00 H +ATOM 1278 HB3 ASN A 101 -24.324 35.713 52.295 1.00 0.00 H +ATOM 1279 HD21 ASN A 101 -26.386 36.130 55.409 1.00 0.00 H +ATOM 1280 HD22 ASN A 101 -24.916 36.354 55.319 1.00 0.00 H +ATOM 1281 N ASP A 102 -21.870 32.574 52.042 1.00 0.00 N +ATOM 1282 CA ASP A 102 -20.621 32.412 51.454 1.00 0.00 C +ATOM 1283 C ASP A 102 -20.791 32.336 49.917 1.00 0.00 C +ATOM 1284 O ASP A 102 -20.717 31.242 49.354 1.00 0.00 O +ATOM 1285 CB ASP A 102 -19.969 31.147 51.940 1.00 0.00 C +ATOM 1286 CG ASP A 102 -18.503 31.060 51.593 1.00 0.00 C +ATOM 1287 OD1 ASP A 102 -17.933 32.063 51.091 1.00 0.00 O +ATOM 1288 OD2 ASP A 102 -17.918 29.933 51.742 1.00 0.00 O +ATOM 1289 H ASP A 102 -22.231 31.844 52.320 1.00 0.00 H +ATOM 1290 HA ASP A 102 -20.061 33.166 51.694 1.00 0.00 H +ATOM 1291 HB2 ASP A 102 -20.071 31.087 52.903 1.00 0.00 H +ATOM 1292 HB3 ASP A 102 -20.431 30.385 51.558 1.00 0.00 H +ATOM 1293 N ILE A 103 -21.078 33.466 49.278 1.00 0.00 N +ATOM 1294 CA ILE A 103 -21.397 33.496 47.852 1.00 0.00 C +ATOM 1295 C ILE A 103 -20.957 34.841 47.227 1.00 0.00 C +ATOM 1296 O ILE A 103 -21.049 35.895 47.843 1.00 0.00 O +ATOM 1297 CB ILE A 103 -22.910 33.248 47.593 1.00 0.00 C +ATOM 1298 CG1 ILE A 103 -23.224 33.133 46.111 1.00 0.00 C +ATOM 1299 CG2 ILE A 103 -23.773 34.292 48.273 1.00 0.00 C +ATOM 1300 CD1 ILE A 103 -24.646 32.653 45.841 1.00 0.00 C +ATOM 1301 H ILE A 103 -21.094 34.237 49.658 1.00 0.00 H +ATOM 1302 HA ILE A 103 -20.905 32.775 47.428 1.00 0.00 H +ATOM 1303 HB ILE A 103 -23.128 32.391 47.992 1.00 0.00 H +ATOM 1304 HG12 ILE A 103 -23.094 33.997 45.690 1.00 0.00 H +ATOM 1305 HG13 ILE A 103 -22.597 32.519 45.699 1.00 0.00 H +ATOM 1306 HG21 ILE A 103 -24.708 34.108 48.091 1.00 0.00 H +ATOM 1307 HG22 ILE A 103 -23.619 34.266 49.230 1.00 0.00 H +ATOM 1308 HG23 ILE A 103 -23.545 35.172 47.933 1.00 0.00 H +ATOM 1309 HD11 ILE A 103 -24.793 32.598 44.884 1.00 0.00 H +ATOM 1310 HD12 ILE A 103 -24.773 31.777 46.238 1.00 0.00 H +ATOM 1311 HD13 ILE A 103 -25.278 33.278 46.229 1.00 0.00 H +ATOM 1312 N MET A 104 -20.438 34.797 46.016 1.00 0.00 N +ATOM 1313 CA MET A 104 -19.872 35.991 45.439 1.00 0.00 C +ATOM 1314 C MET A 104 -19.990 35.904 43.956 1.00 0.00 C +ATOM 1315 O MET A 104 -19.723 34.836 43.386 1.00 0.00 O +ATOM 1316 CB MET A 104 -18.386 36.123 45.823 1.00 0.00 C +ATOM 1317 CG MET A 104 -17.614 37.372 45.329 1.00 0.00 C +ATOM 1318 SD MET A 104 -15.928 37.462 46.045 1.00 0.00 S +ATOM 1319 CE MET A 104 -15.148 35.957 45.483 1.00 0.00 C +ATOM 1320 H MET A 104 -20.404 34.096 45.519 1.00 0.00 H +ATOM 1321 HA MET A 104 -20.349 36.766 45.774 1.00 0.00 H +ATOM 1322 HB2 MET A 104 -18.326 36.101 46.791 1.00 0.00 H +ATOM 1323 HB3 MET A 104 -17.923 35.338 45.492 1.00 0.00 H +ATOM 1324 HG2 MET A 104 -17.553 37.352 44.361 1.00 0.00 H +ATOM 1325 HG3 MET A 104 -18.109 38.172 45.566 1.00 0.00 H +ATOM 1326 HE1 MET A 104 -14.239 35.919 45.819 1.00 0.00 H +ATOM 1327 HE2 MET A 104 -15.646 35.192 45.811 1.00 0.00 H +ATOM 1328 HE3 MET A 104 -15.135 35.942 44.513 1.00 0.00 H +ATOM 1329 N LEU A 105 -20.223 37.019 43.331 1.00 0.00 N +ATOM 1330 CA LEU A 105 -20.090 37.091 41.841 1.00 0.00 C +ATOM 1331 C LEU A 105 -18.807 37.842 41.482 1.00 0.00 C +ATOM 1332 O LEU A 105 -18.366 38.744 42.235 1.00 0.00 O +ATOM 1333 CB LEU A 105 -21.286 37.800 41.264 1.00 0.00 C +ATOM 1334 CG LEU A 105 -22.544 37.014 41.131 1.00 0.00 C +ATOM 1335 CD1 LEU A 105 -23.763 37.935 41.073 1.00 0.00 C +ATOM 1336 CD2 LEU A 105 -22.487 36.092 39.933 1.00 0.00 C +ATOM 1337 H LEU A 105 -20.457 37.754 43.712 1.00 0.00 H +ATOM 1338 HA LEU A 105 -20.046 36.195 41.472 1.00 0.00 H +ATOM 1339 HB2 LEU A 105 -21.472 38.574 41.818 1.00 0.00 H +ATOM 1340 HB3 LEU A 105 -21.044 38.131 40.385 1.00 0.00 H +ATOM 1341 HG LEU A 105 -22.635 36.459 41.921 1.00 0.00 H +ATOM 1342 HD11 LEU A 105 -24.568 37.401 40.987 1.00 0.00 H +ATOM 1343 HD12 LEU A 105 -23.810 38.461 41.886 1.00 0.00 H +ATOM 1344 HD13 LEU A 105 -23.685 38.528 40.309 1.00 0.00 H +ATOM 1345 HD21 LEU A 105 -23.316 35.593 39.869 1.00 0.00 H +ATOM 1346 HD22 LEU A 105 -22.363 36.616 39.126 1.00 0.00 H +ATOM 1347 HD23 LEU A 105 -21.746 35.475 40.034 1.00 0.00 H +ATOM 1348 N VAL A 106 -18.172 37.429 40.379 1.00 0.00 N +ATOM 1349 CA VAL A 106 -16.981 38.026 39.917 1.00 0.00 C +ATOM 1350 C VAL A 106 -17.235 38.423 38.459 1.00 0.00 C +ATOM 1351 O VAL A 106 -17.737 37.586 37.671 1.00 0.00 O +ATOM 1352 CB VAL A 106 -15.809 37.042 40.008 1.00 0.00 C +ATOM 1353 CG1 VAL A 106 -14.608 37.576 39.268 1.00 0.00 C +ATOM 1354 CG2 VAL A 106 -15.436 36.750 41.462 1.00 0.00 C +ATOM 1355 H VAL A 106 -18.449 36.779 39.888 1.00 0.00 H +ATOM 1356 HA VAL A 106 -16.746 38.797 40.457 1.00 0.00 H +ATOM 1357 HB VAL A 106 -16.093 36.212 39.595 1.00 0.00 H +ATOM 1358 HG11 VAL A 106 -13.877 36.942 39.336 1.00 0.00 H +ATOM 1359 HG12 VAL A 106 -14.835 37.708 38.334 1.00 0.00 H +ATOM 1360 HG13 VAL A 106 -14.338 38.422 39.657 1.00 0.00 H +ATOM 1361 HG21 VAL A 106 -14.694 36.126 41.487 1.00 0.00 H +ATOM 1362 HG22 VAL A 106 -15.179 37.575 41.902 1.00 0.00 H +ATOM 1363 HG23 VAL A 106 -16.198 36.363 41.920 1.00 0.00 H +ATOM 1364 N ARG A 107 -16.953 39.688 38.109 1.00 0.00 N +ATOM 1365 CA ARG A 107 -17.149 40.193 36.729 1.00 0.00 C +ATOM 1366 C ARG A 107 -15.833 40.044 35.957 1.00 0.00 C +ATOM 1367 O ARG A 107 -14.807 40.608 36.330 1.00 0.00 O +ATOM 1368 CB ARG A 107 -17.556 41.693 36.776 1.00 0.00 C +ATOM 1369 CG ARG A 107 -17.650 42.403 35.431 1.00 0.00 C +ATOM 1370 CD ARG A 107 -18.862 41.995 34.627 1.00 0.00 C +ATOM 1371 NE ARG A 107 -18.920 42.731 33.382 1.00 0.00 N +ATOM 1372 CZ ARG A 107 -19.984 42.840 32.583 1.00 0.00 C +ATOM 1373 NH1 ARG A 107 -21.157 42.289 32.890 1.00 0.00 N +ATOM 1374 NH2 ARG A 107 -19.926 43.667 31.546 1.00 0.00 N +ATOM 1375 H ARG A 107 -16.645 40.275 38.657 1.00 0.00 H +ATOM 1376 HA ARG A 107 -17.850 39.687 36.289 1.00 0.00 H +ATOM 1377 HB2 ARG A 107 -18.416 41.763 37.219 1.00 0.00 H +ATOM 1378 HB3 ARG A 107 -16.914 42.167 37.327 1.00 0.00 H +ATOM 1379 HG2 ARG A 107 -17.675 43.361 35.579 1.00 0.00 H +ATOM 1380 HG3 ARG A 107 -16.849 42.216 34.916 1.00 0.00 H +ATOM 1381 HD2 ARG A 107 -18.829 41.043 34.444 1.00 0.00 H +ATOM 1382 HD3 ARG A 107 -19.668 42.158 35.142 1.00 0.00 H +ATOM 1383 HE ARG A 107 -18.203 43.135 33.134 1.00 0.00 H +ATOM 1384 HH11 ARG A 107 -21.246 41.847 33.622 1.00 0.00 H +ATOM 1385 HH12 ARG A 107 -21.826 42.376 32.356 1.00 0.00 H +ATOM 1386 HH21 ARG A 107 -19.211 44.122 31.398 1.00 0.00 H +ATOM 1387 HH22 ARG A 107 -20.603 43.748 31.022 1.00 0.00 H +ATOM 1388 N LEU A 108 -15.894 39.400 34.824 1.00 0.00 N +ATOM 1389 CA LEU A 108 -14.731 39.271 33.969 1.00 0.00 C +ATOM 1390 C LEU A 108 -14.401 40.574 33.204 1.00 0.00 C +ATOM 1391 O LEU A 108 -15.286 41.210 32.673 1.00 0.00 O +ATOM 1392 CB LEU A 108 -14.949 38.140 32.990 1.00 0.00 C +ATOM 1393 CG LEU A 108 -15.358 36.780 33.547 1.00 0.00 C +ATOM 1394 CD1 LEU A 108 -15.486 35.856 32.373 1.00 0.00 C +ATOM 1395 CD2 LEU A 108 -14.329 36.253 34.522 1.00 0.00 C +ATOM 1396 H LEU A 108 -16.605 39.023 34.521 1.00 0.00 H +ATOM 1397 HA LEU A 108 -13.971 39.081 34.541 1.00 0.00 H +ATOM 1398 HB2 LEU A 108 -15.631 38.420 32.359 1.00 0.00 H +ATOM 1399 HB3 LEU A 108 -14.129 38.020 32.486 1.00 0.00 H +ATOM 1400 HG LEU A 108 -16.194 36.851 34.034 1.00 0.00 H +ATOM 1401 HD11 LEU A 108 -15.746 34.974 32.682 1.00 0.00 H +ATOM 1402 HD12 LEU A 108 -16.160 36.197 31.765 1.00 0.00 H +ATOM 1403 HD13 LEU A 108 -14.635 35.798 31.912 1.00 0.00 H +ATOM 1404 HD21 LEU A 108 -14.615 35.389 34.859 1.00 0.00 H +ATOM 1405 HD22 LEU A 108 -13.475 36.157 34.072 1.00 0.00 H +ATOM 1406 HD23 LEU A 108 -14.236 36.874 35.262 1.00 0.00 H +ATOM 1407 N ASP A 109 -13.120 40.834 33.004 1.00 0.00 N +ATOM 1408 CA ASP A 109 -12.658 42.048 32.262 1.00 0.00 C +ATOM 1409 C ASP A 109 -13.149 41.997 30.822 1.00 0.00 C +ATOM 1410 O ASP A 109 -13.284 43.044 30.154 1.00 0.00 O +ATOM 1411 CB ASP A 109 -11.136 42.115 32.210 1.00 0.00 C +ATOM 1412 CG ASP A 109 -10.538 42.794 33.396 1.00 0.00 C +ATOM 1413 OD1 ASP A 109 -11.270 43.049 34.364 1.00 0.00 O +ATOM 1414 OD2 ASP A 109 -9.298 42.869 33.429 1.00 0.00 O +ATOM 1415 H ASP A 109 -12.482 40.329 33.284 1.00 0.00 H +ATOM 1416 HA ASP A 109 -13.012 42.821 32.729 1.00 0.00 H +ATOM 1417 HB2 ASP A 109 -10.780 41.215 32.146 1.00 0.00 H +ATOM 1418 HB3 ASP A 109 -10.866 42.584 31.405 1.00 0.00 H +ATOM 1419 N GLU A 110 -13.226 40.787 30.309 1.00 0.00 N +ATOM 1420 CA GLU A 110 -13.655 40.530 28.908 1.00 0.00 C +ATOM 1421 C GLU A 110 -14.633 39.367 28.859 1.00 0.00 C +ATOM 1422 O GLU A 110 -14.601 38.524 29.701 1.00 0.00 O +ATOM 1423 CB GLU A 110 -12.442 40.209 28.009 1.00 0.00 C +ATOM 1424 CG GLU A 110 -11.377 41.269 28.016 1.00 0.00 C +ATOM 1425 CD GLU A 110 -10.412 41.141 26.867 1.00 0.00 C +ATOM 1426 OE1 GLU A 110 -10.533 40.149 26.092 1.00 0.00 O +ATOM 1427 OE2 GLU A 110 -9.562 42.043 26.713 1.00 0.00 O +ATOM 1428 H GLU A 110 -13.034 40.074 30.750 1.00 0.00 H +ATOM 1429 HA GLU A 110 -14.088 41.334 28.579 1.00 0.00 H +ATOM 1430 HB2 GLU A 110 -12.051 39.369 28.297 1.00 0.00 H +ATOM 1431 HB3 GLU A 110 -12.751 40.080 27.099 1.00 0.00 H +ATOM 1432 HG2 GLU A 110 -11.797 42.143 27.983 1.00 0.00 H +ATOM 1433 HG3 GLU A 110 -10.886 41.222 28.851 1.00 0.00 H +ATOM 1434 N PRO A 111 -15.556 39.351 27.855 1.00 0.00 N +ATOM 1435 CA PRO A 111 -16.463 38.205 27.834 1.00 0.00 C +ATOM 1436 C PRO A 111 -15.858 36.937 27.254 1.00 0.00 C +ATOM 1437 O PRO A 111 -15.010 36.984 26.374 1.00 0.00 O +ATOM 1438 CB PRO A 111 -17.621 38.692 26.971 1.00 0.00 C +ATOM 1439 CG PRO A 111 -16.957 39.642 25.968 1.00 0.00 C +ATOM 1440 CD PRO A 111 -15.722 40.208 26.677 1.00 0.00 C +ATOM 1441 HA PRO A 111 -16.713 37.945 28.735 1.00 0.00 H +ATOM 1442 HB2 PRO A 111 -18.065 37.955 26.523 1.00 0.00 H +ATOM 1443 HB3 PRO A 111 -18.293 39.148 27.502 1.00 0.00 H +ATOM 1444 HG2 PRO A 111 -16.707 39.172 25.157 1.00 0.00 H +ATOM 1445 HG3 PRO A 111 -17.564 40.352 25.708 1.00 0.00 H +ATOM 1446 HD2 PRO A 111 -14.940 40.178 26.104 1.00 0.00 H +ATOM 1447 HD3 PRO A 111 -15.853 41.135 26.929 1.00 0.00 H +ATOM 1448 N VAL A 112 -16.273 35.787 27.764 1.00 0.00 N +ATOM 1449 CA VAL A 112 -15.743 34.565 27.240 1.00 0.00 C +ATOM 1450 C VAL A 112 -16.516 34.120 26.028 1.00 0.00 C +ATOM 1451 O VAL A 112 -17.706 34.255 25.974 1.00 0.00 O +ATOM 1452 CB VAL A 112 -15.747 33.464 28.279 1.00 0.00 C +ATOM 1453 CG1 VAL A 112 -17.124 32.874 28.445 1.00 0.00 C +ATOM 1454 CG2 VAL A 112 -14.721 32.409 27.936 1.00 0.00 C +ATOM 1455 H VAL A 112 -16.847 35.703 28.399 1.00 0.00 H +ATOM 1456 HA VAL A 112 -14.824 34.740 26.984 1.00 0.00 H +ATOM 1457 HB VAL A 112 -15.500 33.850 29.134 1.00 0.00 H +ATOM 1458 HG11 VAL A 112 -17.097 32.173 29.115 1.00 0.00 H +ATOM 1459 HG12 VAL A 112 -17.741 33.567 28.727 1.00 0.00 H +ATOM 1460 HG13 VAL A 112 -17.421 32.502 27.600 1.00 0.00 H +ATOM 1461 HG21 VAL A 112 -14.736 31.712 28.610 1.00 0.00 H +ATOM 1462 HG22 VAL A 112 -14.928 32.025 27.070 1.00 0.00 H +ATOM 1463 HG23 VAL A 112 -13.839 32.812 27.908 1.00 0.00 H +ATOM 1464 N LYS A 113 -15.841 33.522 25.075 1.00 0.00 N +ATOM 1465 CA LYS A 113 -16.588 32.942 23.948 1.00 0.00 C +ATOM 1466 C LYS A 113 -17.030 31.500 24.222 1.00 0.00 C +ATOM 1467 O LYS A 113 -16.260 30.688 24.670 1.00 0.00 O +ATOM 1468 CB LYS A 113 -15.793 33.100 22.667 1.00 0.00 C +ATOM 1469 CG LYS A 113 -15.247 34.560 22.487 1.00 0.00 C +ATOM 1470 CD LYS A 113 -16.253 35.556 21.780 1.00 0.00 C +ATOM 1471 CE LYS A 113 -15.900 37.060 21.995 1.00 0.00 C +ATOM 1472 NZ LYS A 113 -15.137 37.306 23.278 1.00 0.00 N +ATOM 1473 H LYS A 113 -14.986 33.435 25.045 1.00 0.00 H +ATOM 1474 HA LYS A 113 -17.416 33.434 23.837 1.00 0.00 H +ATOM 1475 HB2 LYS A 113 -15.050 32.476 22.670 1.00 0.00 H +ATOM 1476 HB3 LYS A 113 -16.354 32.870 21.910 1.00 0.00 H +ATOM 1477 HG2 LYS A 113 -15.017 34.916 23.359 1.00 0.00 H +ATOM 1478 HG3 LYS A 113 -14.427 34.525 21.969 1.00 0.00 H +ATOM 1479 HD2 LYS A 113 -16.267 35.368 20.829 1.00 0.00 H +ATOM 1480 HD3 LYS A 113 -17.148 35.391 22.115 1.00 0.00 H +ATOM 1481 HE2 LYS A 113 -15.372 37.374 21.244 1.00 0.00 H +ATOM 1482 HE3 LYS A 113 -16.718 37.582 22.005 1.00 0.00 H +ATOM 1483 HZ1 LYS A 113 -15.073 38.182 23.422 1.00 0.00 H +ATOM 1484 HZ2 LYS A 113 -15.567 36.925 23.957 1.00 0.00 H +ATOM 1485 HZ3 LYS A 113 -14.321 36.956 23.210 1.00 0.00 H +ATOM 1486 N MET A 114 -18.289 31.194 23.952 1.00 0.00 N +ATOM 1487 CA MET A 114 -18.824 29.861 24.256 1.00 0.00 C +ATOM 1488 C MET A 114 -18.396 28.807 23.185 1.00 0.00 C +ATOM 1489 O MET A 114 -17.876 29.174 22.145 1.00 0.00 O +ATOM 1490 CB MET A 114 -20.354 29.919 24.389 1.00 0.00 C +ATOM 1491 CG MET A 114 -20.864 31.003 25.326 1.00 0.00 C +ATOM 1492 SD MET A 114 -20.400 30.588 27.018 1.00 0.00 S +ATOM 1493 CE MET A 114 -20.956 32.038 27.876 1.00 0.00 C +ATOM 1494 H MET A 114 -18.854 31.736 23.595 1.00 0.00 H +ATOM 1495 HA MET A 114 -18.448 29.576 25.104 1.00 0.00 H +ATOM 1496 HB2 MET A 114 -20.739 30.060 23.510 1.00 0.00 H +ATOM 1497 HB3 MET A 114 -20.673 29.059 24.704 1.00 0.00 H +ATOM 1498 HG2 MET A 114 -20.490 31.863 25.078 1.00 0.00 H +ATOM 1499 HG3 MET A 114 -21.828 31.082 25.253 1.00 0.00 H +ATOM 1500 HE1 MET A 114 -20.764 31.948 28.823 1.00 0.00 H +ATOM 1501 HE2 MET A 114 -20.496 32.817 27.526 1.00 0.00 H +ATOM 1502 HE3 MET A 114 -21.912 32.143 27.749 1.00 0.00 H +ATOM 1503 N SER A 115 -18.352 27.542 23.592 1.00 0.00 N +ATOM 1504 CA SER A 115 -17.822 26.451 22.751 1.00 0.00 C +ATOM 1505 C SER A 115 -18.206 25.136 23.372 1.00 0.00 C +ATOM 1506 O SER A 115 -18.939 25.104 24.326 1.00 0.00 O +ATOM 1507 CB SER A 115 -16.290 26.533 22.622 1.00 0.00 C +ATOM 1508 OG SER A 115 -15.667 26.178 23.856 1.00 0.00 O +ATOM 1509 H SER A 115 -18.628 27.284 24.365 1.00 0.00 H +ATOM 1510 HA SER A 115 -18.199 26.532 21.861 1.00 0.00 H +ATOM 1511 HB2 SER A 115 -15.987 25.939 21.917 1.00 0.00 H +ATOM 1512 HB3 SER A 115 -16.029 27.432 22.368 1.00 0.00 H +ATOM 1513 HG SER A 115 -14.832 26.225 23.773 1.00 0.00 H +ATOM 1514 N SER A 116 -17.712 24.041 22.832 1.00 0.00 N +ATOM 1515 CA SER A 116 -17.953 22.738 23.466 1.00 0.00 C +ATOM 1516 C SER A 116 -17.325 22.683 24.815 1.00 0.00 C +ATOM 1517 O SER A 116 -17.624 21.792 25.591 1.00 0.00 O +ATOM 1518 CB SER A 116 -17.420 21.602 22.647 1.00 0.00 C +ATOM 1519 OG SER A 116 -16.028 21.674 22.567 1.00 0.00 O +ATOM 1520 H SER A 116 -17.242 24.017 22.112 1.00 0.00 H +ATOM 1521 HA SER A 116 -18.916 22.644 23.540 1.00 0.00 H +ATOM 1522 HB2 SER A 116 -17.684 20.757 23.044 1.00 0.00 H +ATOM 1523 HB3 SER A 116 -17.803 21.629 21.756 1.00 0.00 H +ATOM 1524 HG SER A 116 -15.734 20.990 22.178 1.00 0.00 H +ATOM 1525 N LYS A 117 -16.386 23.596 25.081 1.00 0.00 N +ATOM 1526 CA LYS A 117 -15.619 23.541 26.344 1.00 0.00 C +ATOM 1527 C LYS A 117 -16.017 24.592 27.314 1.00 0.00 C +ATOM 1528 O LYS A 117 -15.549 24.585 28.470 1.00 0.00 O +ATOM 1529 CB LYS A 117 -14.141 23.704 26.056 1.00 0.00 C +ATOM 1530 CG LYS A 117 -13.559 22.674 25.122 1.00 0.00 C +ATOM 1531 CD LYS A 117 -13.432 21.361 25.794 1.00 0.00 C +ATOM 1532 CE LYS A 117 -12.658 20.377 24.915 1.00 0.00 C +ATOM 1533 NZ LYS A 117 -13.502 19.219 24.520 1.00 0.00 N +ATOM 1534 H LYS A 117 -16.176 24.246 24.558 1.00 0.00 H +ATOM 1535 HA LYS A 117 -15.811 22.677 26.740 1.00 0.00 H +ATOM 1536 HB2 LYS A 117 -13.994 24.585 25.677 1.00 0.00 H +ATOM 1537 HB3 LYS A 117 -13.656 23.671 26.895 1.00 0.00 H +ATOM 1538 HG2 LYS A 117 -14.124 22.587 24.338 1.00 0.00 H +ATOM 1539 HG3 LYS A 117 -12.688 22.968 24.812 1.00 0.00 H +ATOM 1540 HD2 LYS A 117 -12.977 21.470 26.644 1.00 0.00 H +ATOM 1541 HD3 LYS A 117 -14.313 21.005 25.988 1.00 0.00 H +ATOM 1542 HE2 LYS A 117 -12.340 20.833 24.120 1.00 0.00 H +ATOM 1543 HE3 LYS A 117 -11.876 20.060 25.393 1.00 0.00 H +ATOM 1544 HZ1 LYS A 117 -13.164 18.473 24.868 1.00 0.00 H +ATOM 1545 HZ2 LYS A 117 -14.330 19.338 24.822 1.00 0.00 H +ATOM 1546 HZ3 LYS A 117 -13.517 19.152 23.633 1.00 0.00 H +ATOM 1547 N VAL A 118 -16.774 25.569 26.845 1.00 0.00 N +ATOM 1548 CA VAL A 118 -17.174 26.708 27.660 1.00 0.00 C +ATOM 1549 C VAL A 118 -18.676 26.998 27.527 1.00 0.00 C +ATOM 1550 O VAL A 118 -19.190 27.268 26.388 1.00 0.00 O +ATOM 1551 CB VAL A 118 -16.379 27.977 27.294 1.00 0.00 C +ATOM 1552 CG1 VAL A 118 -16.815 29.124 28.143 1.00 0.00 C +ATOM 1553 CG2 VAL A 118 -14.880 27.747 27.388 1.00 0.00 C +ATOM 1554 H VAL A 118 -17.074 25.593 26.039 1.00 0.00 H +ATOM 1555 HA VAL A 118 -16.979 26.469 28.579 1.00 0.00 H +ATOM 1556 HB VAL A 118 -16.569 28.196 26.369 1.00 0.00 H +ATOM 1557 HG11 VAL A 118 -16.308 29.915 27.903 1.00 0.00 H +ATOM 1558 HG12 VAL A 118 -17.760 29.291 28.001 1.00 0.00 H +ATOM 1559 HG13 VAL A 118 -16.661 28.912 29.077 1.00 0.00 H +ATOM 1560 HG21 VAL A 118 -14.412 28.563 27.152 1.00 0.00 H +ATOM 1561 HG22 VAL A 118 -14.648 27.492 28.295 1.00 0.00 H +ATOM 1562 HG23 VAL A 118 -14.622 27.039 26.777 1.00 0.00 H +ATOM 1563 N GLU A 119 -19.393 26.964 28.646 1.00 0.00 N +ATOM 1564 CA GLU A 119 -20.855 27.150 28.644 1.00 0.00 C +ATOM 1565 C GLU A 119 -21.328 27.478 30.059 1.00 0.00 C +ATOM 1566 O GLU A 119 -20.746 26.973 31.021 1.00 0.00 O +ATOM 1567 CB GLU A 119 -21.503 25.882 28.105 1.00 0.00 C +ATOM 1568 CG GLU A 119 -23.005 25.924 27.985 1.00 0.00 C +ATOM 1569 CD GLU A 119 -23.591 24.548 27.603 1.00 0.00 C +ATOM 1570 OE1 GLU A 119 -23.574 24.223 26.410 1.00 0.00 O +ATOM 1571 OE2 GLU A 119 -23.936 23.743 28.523 1.00 0.00 O +ATOM 1572 H GLU A 119 -19.055 26.834 29.426 1.00 0.00 H +ATOM 1573 HA GLU A 119 -21.111 27.891 28.073 1.00 0.00 H +ATOM 1574 HB2 GLU A 119 -21.129 25.693 27.230 1.00 0.00 H +ATOM 1575 HB3 GLU A 119 -21.261 25.142 28.683 1.00 0.00 H +ATOM 1576 HG2 GLU A 119 -23.388 26.216 28.827 1.00 0.00 H +ATOM 1577 HG3 GLU A 119 -23.257 26.580 27.316 1.00 0.00 H +ATOM 1578 N ALA A 120 -22.300 28.390 30.210 1.00 0.00 N +ATOM 1579 CA ALA A 120 -22.823 28.704 31.551 1.00 0.00 C +ATOM 1580 C ALA A 120 -23.630 27.572 32.070 1.00 0.00 C +ATOM 1581 O ALA A 120 -24.310 26.859 31.333 1.00 0.00 O +ATOM 1582 CB ALA A 120 -23.662 29.967 31.539 1.00 0.00 C +ATOM 1583 H ALA A 120 -22.663 28.829 29.566 1.00 0.00 H +ATOM 1584 HA ALA A 120 -22.062 28.851 32.134 1.00 0.00 H +ATOM 1585 HB1 ALA A 120 -23.991 30.146 32.434 1.00 0.00 H +ATOM 1586 HB2 ALA A 120 -23.120 30.713 31.239 1.00 0.00 H +ATOM 1587 HB3 ALA A 120 -24.413 29.851 30.936 1.00 0.00 H +ATOM 1588 N VAL A 121 -23.596 27.411 33.373 1.00 0.00 N +ATOM 1589 CA VAL A 121 -24.450 26.466 34.024 1.00 0.00 C +ATOM 1590 C VAL A 121 -25.880 27.064 34.110 1.00 0.00 C +ATOM 1591 O VAL A 121 -26.055 28.261 34.147 1.00 0.00 O +ATOM 1592 CB VAL A 121 -23.917 26.215 35.465 1.00 0.00 C +ATOM 1593 CG1 VAL A 121 -24.218 27.393 36.317 1.00 0.00 C +ATOM 1594 CG2 VAL A 121 -24.478 24.933 36.072 1.00 0.00 C +ATOM 1595 H VAL A 121 -23.076 27.848 33.901 1.00 0.00 H +ATOM 1596 HA VAL A 121 -24.467 25.632 33.528 1.00 0.00 H +ATOM 1597 HB VAL A 121 -22.956 26.095 35.416 1.00 0.00 H +ATOM 1598 HG11 VAL A 121 -23.886 27.237 37.215 1.00 0.00 H +ATOM 1599 HG12 VAL A 121 -23.788 28.179 35.946 1.00 0.00 H +ATOM 1600 HG13 VAL A 121 -25.177 27.534 36.348 1.00 0.00 H +ATOM 1601 HG21 VAL A 121 -24.122 24.815 36.966 1.00 0.00 H +ATOM 1602 HG22 VAL A 121 -25.445 24.991 36.115 1.00 0.00 H +ATOM 1603 HG23 VAL A 121 -24.224 24.176 35.521 1.00 0.00 H +ATOM 1604 N GLN A 122 -26.862 26.214 34.271 1.00 0.00 N +ATOM 1605 CA GLN A 122 -28.208 26.653 34.487 1.00 0.00 C +ATOM 1606 C GLN A 122 -28.415 26.948 35.955 1.00 0.00 C +ATOM 1607 O GLN A 122 -28.167 26.075 36.787 1.00 0.00 O +ATOM 1608 CB GLN A 122 -29.156 25.562 34.046 1.00 0.00 C +ATOM 1609 CG GLN A 122 -30.546 25.727 34.581 1.00 0.00 C +ATOM 1610 CD GLN A 122 -31.331 26.765 33.829 1.00 0.00 C +ATOM 1611 OE1 GLN A 122 -31.321 26.784 32.600 1.00 0.00 O +ATOM 1612 NE2 GLN A 122 -31.943 27.709 34.566 1.00 0.00 N +ATOM 1613 H GLN A 122 -26.765 25.360 34.258 1.00 0.00 H +ATOM 1614 HA GLN A 122 -28.378 27.459 33.976 1.00 0.00 H +ATOM 1615 HB2 GLN A 122 -29.190 25.545 33.077 1.00 0.00 H +ATOM 1616 HB3 GLN A 122 -28.806 24.704 34.333 1.00 0.00 H +ATOM 1617 HG2 GLN A 122 -31.011 24.877 34.534 1.00 0.00 H +ATOM 1618 HG3 GLN A 122 -30.502 25.975 35.518 1.00 0.00 H +ATOM 1619 HE21 GLN A 122 -31.928 27.661 35.425 1.00 0.00 H +ATOM 1620 HE22 GLN A 122 -32.349 28.361 34.179 1.00 0.00 H +ATOM 1621 N LEU A 123 -28.829 28.187 36.278 1.00 0.00 N +ATOM 1622 CA LEU A 123 -29.177 28.549 37.649 1.00 0.00 C +ATOM 1623 C LEU A 123 -30.540 27.949 38.069 1.00 0.00 C +ATOM 1624 O LEU A 123 -31.334 27.595 37.227 1.00 0.00 O +ATOM 1625 CB LEU A 123 -29.203 30.075 37.824 1.00 0.00 C +ATOM 1626 CG LEU A 123 -27.835 30.758 37.708 1.00 0.00 C +ATOM 1627 CD1 LEU A 123 -28.032 32.232 37.451 1.00 0.00 C +ATOM 1628 CD2 LEU A 123 -26.995 30.541 38.999 1.00 0.00 C +ATOM 1629 H LEU A 123 -28.912 28.828 35.710 1.00 0.00 H +ATOM 1630 HA LEU A 123 -28.491 28.177 38.225 1.00 0.00 H +ATOM 1631 HB2 LEU A 123 -29.798 30.454 37.158 1.00 0.00 H +ATOM 1632 HB3 LEU A 123 -29.581 30.282 38.693 1.00 0.00 H +ATOM 1633 HG LEU A 123 -27.349 30.363 36.967 1.00 0.00 H +ATOM 1634 HD11 LEU A 123 -27.168 32.666 37.377 1.00 0.00 H +ATOM 1635 HD12 LEU A 123 -28.526 32.353 36.625 1.00 0.00 H +ATOM 1636 HD13 LEU A 123 -28.529 32.625 38.185 1.00 0.00 H +ATOM 1637 HD21 LEU A 123 -26.136 30.981 38.904 1.00 0.00 H +ATOM 1638 HD22 LEU A 123 -27.467 30.916 39.759 1.00 0.00 H +ATOM 1639 HD23 LEU A 123 -26.858 29.591 39.140 1.00 0.00 H +ATOM 1640 N PRO A 124 -30.677 27.608 39.362 1.00 0.00 N +ATOM 1641 CA PRO A 124 -31.817 26.793 39.803 1.00 0.00 C +ATOM 1642 C PRO A 124 -33.086 27.597 39.805 1.00 0.00 C +ATOM 1643 O PRO A 124 -33.051 28.778 40.066 1.00 0.00 O +ATOM 1644 CB PRO A 124 -31.428 26.395 41.242 1.00 0.00 C +ATOM 1645 CG PRO A 124 -30.540 27.475 41.702 1.00 0.00 C +ATOM 1646 CD PRO A 124 -29.798 27.971 40.473 1.00 0.00 C +ATOM 1647 HA PRO A 124 -31.985 26.033 39.224 1.00 0.00 H +ATOM 1648 HB2 PRO A 124 -32.211 26.317 41.810 1.00 0.00 H +ATOM 1649 HB3 PRO A 124 -30.977 25.536 41.260 1.00 0.00 H +ATOM 1650 HG2 PRO A 124 -31.050 28.192 42.111 1.00 0.00 H +ATOM 1651 HG3 PRO A 124 -29.919 27.150 42.373 1.00 0.00 H +ATOM 1652 HD2 PRO A 124 -29.649 28.929 40.510 1.00 0.00 H +ATOM 1653 HD3 PRO A 124 -28.928 27.551 40.390 1.00 0.00 H +ATOM 1654 N GLU A 125 -34.202 26.970 39.504 1.00 0.00 N +ATOM 1655 CA GLU A 125 -35.485 27.607 39.733 1.00 0.00 C +ATOM 1656 C GLU A 125 -36.106 27.155 41.031 1.00 0.00 C +ATOM 1657 O GLU A 125 -36.806 27.924 41.685 1.00 0.00 O +ATOM 1658 CB GLU A 125 -36.432 27.343 38.580 1.00 0.00 C +ATOM 1659 CG GLU A 125 -36.302 28.348 37.443 1.00 0.00 C +ATOM 1660 CD GLU A 125 -37.121 27.955 36.221 1.00 0.00 C +ATOM 1661 OE1 GLU A 125 -37.751 26.874 36.240 1.00 0.00 O +ATOM 1662 OE2 GLU A 125 -37.143 28.734 35.245 1.00 0.00 O +ATOM 1663 H GLU A 125 -34.243 26.179 39.168 1.00 0.00 H +ATOM 1664 HA GLU A 125 -35.326 28.562 39.794 1.00 0.00 H +ATOM 1665 HB2 GLU A 125 -36.268 26.452 38.234 1.00 0.00 H +ATOM 1666 HB3 GLU A 125 -37.344 27.356 38.911 1.00 0.00 H +ATOM 1667 HG2 GLU A 125 -36.588 29.221 37.753 1.00 0.00 H +ATOM 1668 HG3 GLU A 125 -35.369 28.428 37.191 1.00 0.00 H +ATOM 1669 N HIS A 128 -35.798 25.937 41.453 1.00 0.00 N +ATOM 1670 CA HIS A 128 -36.281 25.457 42.723 1.00 0.00 C +ATOM 1671 C HIS A 128 -35.142 24.785 43.507 1.00 0.00 C +ATOM 1672 O HIS A 128 -34.041 24.609 42.991 1.00 0.00 O +ATOM 1673 CB HIS A 128 -37.488 24.531 42.505 1.00 0.00 C +ATOM 1674 CG HIS A 128 -37.128 23.168 42.014 1.00 0.00 C +ATOM 1675 ND1 HIS A 128 -36.337 22.957 40.905 1.00 0.00 N +ATOM 1676 CD2 HIS A 128 -37.436 21.935 42.495 1.00 0.00 C +ATOM 1677 CE1 HIS A 128 -36.178 21.655 40.719 1.00 0.00 C +ATOM 1678 NE2 HIS A 128 -36.848 21.014 41.659 1.00 0.00 N +ATOM 1679 H HIS A 128 -35.311 25.379 41.016 1.00 0.00 H +ATOM 1680 HA HIS A 128 -36.587 26.202 43.264 1.00 0.00 H +ATOM 1681 HB2 HIS A 128 -37.973 24.446 43.340 1.00 0.00 H +ATOM 1682 HB3 HIS A 128 -38.091 24.945 41.868 1.00 0.00 H +ATOM 1683 HD1 HIS A 128 -35.999 23.574 40.411 1.00 0.00 H +ATOM 1684 HD2 HIS A 128 -37.948 21.749 43.248 1.00 0.00 H +ATOM 1685 HE1 HIS A 128 -35.679 21.259 40.041 1.00 0.00 H +ATOM 1686 HE2 HIS A 128 -36.907 20.160 41.736 1.00 0.00 H +ATOM 1687 N CYS A 129 -35.385 24.533 44.782 1.00 0.00 N +ATOM 1688 CA CYS A 129 -34.449 23.826 45.637 1.00 0.00 C +ATOM 1689 C CYS A 129 -34.656 22.331 45.521 1.00 0.00 C +ATOM 1690 O CYS A 129 -35.731 21.845 45.796 1.00 0.00 O +ATOM 1691 CB CYS A 129 -34.667 24.219 47.116 1.00 0.00 C +ATOM 1692 SG CYS A 129 -34.488 25.973 47.491 1.00 0.00 S +ATOM 1693 H CYS A 129 -36.109 24.771 45.181 1.00 0.00 H +ATOM 1694 HA CYS A 129 -33.553 24.065 45.354 1.00 0.00 H +ATOM 1695 HB2 CYS A 129 -35.557 23.937 47.381 1.00 0.00 H +ATOM 1696 HB3 CYS A 129 -34.038 23.722 47.662 1.00 0.00 H +ATOM 1697 N GLU A 130 -33.627 21.594 45.147 1.00 0.00 N +ATOM 1698 CA GLU A 130 -33.737 20.158 45.054 1.00 0.00 C +ATOM 1699 C GLU A 130 -33.778 19.581 46.472 1.00 0.00 C +ATOM 1700 O GLU A 130 -33.147 20.135 47.367 1.00 0.00 O +ATOM 1701 CB GLU A 130 -32.550 19.586 44.264 1.00 0.00 C +ATOM 1702 CG GLU A 130 -32.601 19.906 42.759 1.00 0.00 C +ATOM 1703 CD GLU A 130 -33.757 19.215 42.050 1.00 0.00 C +ATOM 1704 OE1 GLU A 130 -34.334 18.275 42.645 1.00 0.00 O +ATOM 1705 OE2 GLU A 130 -33.952 19.459 40.832 1.00 0.00 O +ATOM 1706 H GLU A 130 -32.854 21.910 44.942 1.00 0.00 H +ATOM 1707 HA GLU A 130 -34.550 19.915 44.583 1.00 0.00 H +ATOM 1708 HB2 GLU A 130 -31.725 19.938 44.634 1.00 0.00 H +ATOM 1709 HB3 GLU A 130 -32.526 18.623 44.382 1.00 0.00 H +ATOM 1710 HG2 GLU A 130 -32.680 20.865 42.639 1.00 0.00 H +ATOM 1711 HG3 GLU A 130 -31.766 19.636 42.346 1.00 0.00 H +ATOM 1712 N PRO A 131 -34.506 18.467 46.668 1.00 0.00 N +ATOM 1713 CA PRO A 131 -34.748 17.988 48.051 1.00 0.00 C +ATOM 1714 C PRO A 131 -33.679 17.001 48.501 1.00 0.00 C +ATOM 1715 O PRO A 131 -32.926 16.442 47.665 1.00 0.00 O +ATOM 1716 CB PRO A 131 -36.118 17.264 47.926 1.00 0.00 C +ATOM 1717 CG PRO A 131 -36.063 16.682 46.548 1.00 0.00 C +ATOM 1718 CD PRO A 131 -35.431 17.822 45.719 1.00 0.00 C +ATOM 1719 HA PRO A 131 -34.733 18.706 48.703 1.00 0.00 H +ATOM 1720 HB2 PRO A 131 -36.225 16.577 48.603 1.00 0.00 H +ATOM 1721 HB3 PRO A 131 -36.861 17.880 48.027 1.00 0.00 H +ATOM 1722 HG2 PRO A 131 -35.525 15.875 46.519 1.00 0.00 H +ATOM 1723 HG3 PRO A 131 -36.945 16.446 46.222 1.00 0.00 H +ATOM 1724 HD2 PRO A 131 -34.963 17.481 44.941 1.00 0.00 H +ATOM 1725 HD3 PRO A 131 -36.102 18.443 45.397 1.00 0.00 H +ATOM 1726 N PRO A 132 -33.726 16.622 49.774 1.00 0.00 N +ATOM 1727 CA PRO A 132 -32.796 15.598 50.245 1.00 0.00 C +ATOM 1728 C PRO A 132 -32.911 14.276 49.446 1.00 0.00 C +ATOM 1729 O PRO A 132 -33.999 13.937 48.934 1.00 0.00 O +ATOM 1730 CB PRO A 132 -33.200 15.408 51.729 1.00 0.00 C +ATOM 1731 CG PRO A 132 -33.851 16.719 52.102 1.00 0.00 C +ATOM 1732 CD PRO A 132 -34.527 17.224 50.867 1.00 0.00 C +ATOM 1733 HA PRO A 132 -31.869 15.861 50.131 1.00 0.00 H +ATOM 1734 HB2 PRO A 132 -33.813 14.664 51.838 1.00 0.00 H +ATOM 1735 HB3 PRO A 132 -32.428 15.224 52.286 1.00 0.00 H +ATOM 1736 HG2 PRO A 132 -34.491 16.594 52.820 1.00 0.00 H +ATOM 1737 HG3 PRO A 132 -33.190 17.355 52.418 1.00 0.00 H +ATOM 1738 HD2 PRO A 132 -35.455 16.945 50.827 1.00 0.00 H +ATOM 1739 HD3 PRO A 132 -34.520 18.193 50.825 1.00 0.00 H +ATOM 1740 N GLY A 133 -31.778 13.629 49.216 1.00 0.00 N +ATOM 1741 CA GLY A 133 -31.729 12.372 48.527 1.00 0.00 C +ATOM 1742 C GLY A 133 -31.428 12.553 47.039 1.00 0.00 C +ATOM 1743 O GLY A 133 -30.977 11.638 46.415 1.00 0.00 O +ATOM 1744 H GLY A 133 -31.008 13.921 49.464 1.00 0.00 H +ATOM 1745 HA2 GLY A 133 -31.049 11.809 48.929 1.00 0.00 H +ATOM 1746 HA3 GLY A 133 -32.576 11.912 48.632 1.00 0.00 H +ATOM 1747 N THR A 134 -31.473 13.795 46.567 1.00 0.00 N +ATOM 1748 CA THR A 134 -31.220 14.100 45.120 1.00 0.00 C +ATOM 1749 C THR A 134 -29.732 13.832 44.771 1.00 0.00 C +ATOM 1750 O THR A 134 -28.865 14.174 45.545 1.00 0.00 O +ATOM 1751 CB THR A 134 -31.544 15.575 44.805 1.00 0.00 C +ATOM 1752 OG1 THR A 134 -32.951 15.850 45.035 1.00 0.00 O +ATOM 1753 CG2 THR A 134 -31.241 15.878 43.349 1.00 0.00 C +ATOM 1754 H THR A 134 -31.646 14.485 47.050 1.00 0.00 H +ATOM 1755 HA THR A 134 -31.795 13.526 44.590 1.00 0.00 H +ATOM 1756 HB THR A 134 -30.999 16.128 45.387 1.00 0.00 H +ATOM 1757 HG1 THR A 134 -33.356 15.873 44.300 1.00 0.00 H +ATOM 1758 HG21 THR A 134 -31.448 16.807 43.162 1.00 0.00 H +ATOM 1759 HG22 THR A 134 -30.301 15.715 43.173 1.00 0.00 H +ATOM 1760 HG23 THR A 134 -31.780 15.306 42.780 1.00 0.00 H +ATOM 1761 N SER A 135 -29.472 13.157 43.650 1.00 0.00 N +ATOM 1762 CA SER A 135 -28.109 12.840 43.216 1.00 0.00 C +ATOM 1763 C SER A 135 -27.483 14.039 42.574 1.00 0.00 C +ATOM 1764 O SER A 135 -28.132 14.706 41.758 1.00 0.00 O +ATOM 1765 CB SER A 135 -28.084 11.681 42.181 1.00 0.00 C +ATOM 1766 OG SER A 135 -28.287 10.477 42.869 1.00 0.00 O +ATOM 1767 H SER A 135 -30.083 12.869 43.118 1.00 0.00 H +ATOM 1768 HA SER A 135 -27.617 12.571 44.008 1.00 0.00 H +ATOM 1769 HB2 SER A 135 -28.775 11.809 41.512 1.00 0.00 H +ATOM 1770 HB3 SER A 135 -27.235 11.664 41.712 1.00 0.00 H +ATOM 1771 HG SER A 135 -28.278 9.838 42.324 1.00 0.00 H +ATOM 1772 N CYS A 136 -26.248 14.322 42.962 1.00 0.00 N +ATOM 1773 CA CYS A 136 -25.502 15.488 42.482 1.00 0.00 C +ATOM 1774 C CYS A 136 -24.068 15.130 42.183 1.00 0.00 C +ATOM 1775 O CYS A 136 -23.589 14.056 42.551 1.00 0.00 O +ATOM 1776 CB CYS A 136 -25.496 16.569 43.549 1.00 0.00 C +ATOM 1777 SG CYS A 136 -27.081 16.935 44.240 1.00 0.00 S +ATOM 1778 H CYS A 136 -25.808 13.837 43.520 1.00 0.00 H +ATOM 1779 HA CYS A 136 -25.936 15.801 41.673 1.00 0.00 H +ATOM 1780 HB2 CYS A 136 -24.900 16.297 44.264 1.00 0.00 H +ATOM 1781 HB3 CYS A 136 -25.128 17.381 43.167 1.00 0.00 H +ATOM 1782 N THR A 137 -23.354 16.068 41.543 1.00 0.00 N +ATOM 1783 CA THR A 137 -21.944 15.958 41.335 1.00 0.00 C +ATOM 1784 C THR A 137 -21.259 17.286 41.622 1.00 0.00 C +ATOM 1785 O THR A 137 -21.794 18.381 41.300 1.00 0.00 O +ATOM 1786 CB THR A 137 -21.626 15.526 39.887 1.00 0.00 C +ATOM 1787 OG1 THR A 137 -22.261 14.258 39.620 1.00 0.00 O +ATOM 1788 CG2 THR A 137 -20.086 15.369 39.707 1.00 0.00 C +ATOM 1789 H THR A 137 -23.698 16.787 41.221 1.00 0.00 H +ATOM 1790 HA THR A 137 -21.610 15.281 41.945 1.00 0.00 H +ATOM 1791 HB THR A 137 -21.956 16.200 39.273 1.00 0.00 H +ATOM 1792 HG1 THR A 137 -22.582 13.950 40.332 1.00 0.00 H +ATOM 1793 HG21 THR A 137 -19.892 15.098 38.796 1.00 0.00 H +ATOM 1794 HG22 THR A 137 -19.650 16.216 39.891 1.00 0.00 H +ATOM 1795 HG23 THR A 137 -19.755 14.695 40.322 1.00 0.00 H +ATOM 1796 N VAL A 138 -20.137 17.202 42.332 1.00 0.00 N +ATOM 1797 CA VAL A 138 -19.279 18.335 42.640 1.00 0.00 C +ATOM 1798 C VAL A 138 -17.942 18.113 41.966 1.00 0.00 C +ATOM 1799 O VAL A 138 -17.454 16.984 41.965 1.00 0.00 O +ATOM 1800 CB VAL A 138 -19.068 18.501 44.173 1.00 0.00 C +ATOM 1801 CG1 VAL A 138 -18.375 17.257 44.764 1.00 0.00 C +ATOM 1802 CG2 VAL A 138 -18.323 19.825 44.487 1.00 0.00 C +ATOM 1803 H VAL A 138 -19.848 16.460 42.656 1.00 0.00 H +ATOM 1804 HA VAL A 138 -19.703 19.145 42.316 1.00 0.00 H +ATOM 1805 HB VAL A 138 -19.933 18.566 44.608 1.00 0.00 H +ATOM 1806 HG11 VAL A 138 -18.252 17.378 45.719 1.00 0.00 H +ATOM 1807 HG12 VAL A 138 -18.925 16.474 44.606 1.00 0.00 H +ATOM 1808 HG13 VAL A 138 -17.511 17.135 44.340 1.00 0.00 H +ATOM 1809 HG21 VAL A 138 -18.202 19.909 45.446 1.00 0.00 H +ATOM 1810 HG22 VAL A 138 -17.456 19.820 44.051 1.00 0.00 H +ATOM 1811 HG23 VAL A 138 -18.844 20.575 44.161 1.00 0.00 H +ATOM 1812 N SER A 139 -17.314 19.206 41.452 1.00 0.00 N +ATOM 1813 CA SER A 139 -16.054 19.130 40.721 1.00 0.00 C +ATOM 1814 C SER A 139 -15.053 20.140 41.199 1.00 0.00 C +ATOM 1815 O SER A 139 -15.441 21.190 41.765 1.00 0.00 O +ATOM 1816 CB SER A 139 -16.323 19.303 39.222 1.00 0.00 C +ATOM 1817 OG SER A 139 -17.046 20.506 38.990 1.00 0.00 O +ATOM 1818 H SER A 139 -17.622 20.005 41.528 1.00 0.00 H +ATOM 1819 HA SER A 139 -15.666 18.256 40.886 1.00 0.00 H +ATOM 1820 HB2 SER A 139 -15.484 19.323 38.736 1.00 0.00 H +ATOM 1821 HB3 SER A 139 -16.827 18.545 38.887 1.00 0.00 H +ATOM 1822 HG SER A 139 -16.945 21.024 39.643 1.00 0.00 H +ATOM 1823 N GLY A 140 -13.775 19.787 41.124 1.00 0.00 N +ATOM 1824 CA GLY A 140 -12.690 20.721 41.442 1.00 0.00 C +ATOM 1825 C GLY A 140 -11.303 20.154 41.330 1.00 0.00 C +ATOM 1826 O GLY A 140 -11.126 18.906 41.062 1.00 0.00 O +ATOM 1827 H GLY A 140 -13.509 19.004 40.889 1.00 0.00 H +ATOM 1828 HA2 GLY A 140 -12.759 21.487 40.851 1.00 0.00 H +ATOM 1829 HA3 GLY A 140 -12.818 21.047 42.346 1.00 0.00 H +ATOM 1830 N TRP A 141 -10.320 21.071 41.346 1.00 0.00 N +ATOM 1831 CA TRP A 141 -8.918 20.745 41.239 1.00 0.00 C +ATOM 1832 C TRP A 141 -8.242 20.663 42.623 1.00 0.00 C +ATOM 1833 O TRP A 141 -6.998 20.710 42.762 1.00 0.00 O +ATOM 1834 CB TRP A 141 -8.248 21.745 40.407 1.00 0.00 C +ATOM 1835 CG TRP A 141 -8.579 21.581 38.916 1.00 0.00 C +ATOM 1836 CD1 TRP A 141 -8.020 20.676 38.071 1.00 0.00 C +ATOM 1837 CD2 TRP A 141 -9.385 22.478 38.064 1.00 0.00 C +ATOM 1838 NE1 TRP A 141 -8.485 20.918 36.759 1.00 0.00 N +ATOM 1839 CE2 TRP A 141 -9.273 22.011 36.741 1.00 0.00 C +ATOM 1840 CE3 TRP A 141 -10.145 23.628 38.297 1.00 0.00 C +ATOM 1841 CZ2 TRP A 141 -9.912 22.658 35.683 1.00 0.00 C +ATOM 1842 CZ3 TRP A 141 -10.775 24.224 37.301 1.00 0.00 C +ATOM 1843 CH2 TRP A 141 -10.714 23.700 35.995 1.00 0.00 C +ATOM 1844 H TRP A 141 -10.470 21.914 41.422 1.00 0.00 H +ATOM 1845 HA TRP A 141 -8.841 19.870 40.827 1.00 0.00 H +ATOM 1846 HB2 TRP A 141 -8.510 22.632 40.698 1.00 0.00 H +ATOM 1847 HB3 TRP A 141 -7.289 21.677 40.532 1.00 0.00 H +ATOM 1848 HD1 TRP A 141 -7.426 20.004 38.317 1.00 0.00 H +ATOM 1849 HE1 TRP A 141 -8.293 20.438 36.072 1.00 0.00 H +ATOM 1850 HE3 TRP A 141 -10.207 23.975 39.158 1.00 0.00 H +ATOM 1851 HZ2 TRP A 141 -9.791 22.384 34.802 1.00 0.00 H +ATOM 1852 HZ3 TRP A 141 -11.264 24.998 37.464 1.00 0.00 H +ATOM 1853 HH2 TRP A 141 -11.240 24.081 35.329 1.00 0.00 H +ATOM 1854 N GLY A 142 -9.065 20.642 43.646 1.00 0.00 N +ATOM 1855 CA GLY A 142 -8.532 20.547 45.002 1.00 0.00 C +ATOM 1856 C GLY A 142 -7.768 19.275 45.249 1.00 0.00 C +ATOM 1857 O GLY A 142 -7.672 18.360 44.380 1.00 0.00 O +ATOM 1858 H GLY A 142 -9.922 20.680 43.589 1.00 0.00 H +ATOM 1859 HA2 GLY A 142 -7.950 21.305 45.169 1.00 0.00 H +ATOM 1860 HA3 GLY A 142 -9.264 20.607 45.636 1.00 0.00 H +ATOM 1861 N THR A 143 -7.192 19.185 46.456 1.00 0.00 N +ATOM 1862 CA THR A 143 -6.373 18.073 46.791 1.00 0.00 C +ATOM 1863 C THR A 143 -7.196 16.764 46.850 1.00 0.00 C +ATOM 1864 O THR A 143 -8.367 16.762 47.263 1.00 0.00 O +ATOM 1865 CB THR A 143 -5.666 18.287 48.186 1.00 0.00 C +ATOM 1866 OG1 THR A 143 -4.874 17.118 48.500 1.00 0.00 O +ATOM 1867 CG2 THR A 143 -6.688 18.503 49.257 1.00 0.00 C +ATOM 1868 H THR A 143 -7.278 19.771 47.080 1.00 0.00 H +ATOM 1869 HA THR A 143 -5.702 18.000 46.094 1.00 0.00 H +ATOM 1870 HB THR A 143 -5.095 19.069 48.138 1.00 0.00 H +ATOM 1871 HG1 THR A 143 -5.142 16.783 49.222 1.00 0.00 H +ATOM 1872 HG21 THR A 143 -6.242 18.633 50.109 1.00 0.00 H +ATOM 1873 HG22 THR A 143 -7.217 19.288 49.046 1.00 0.00 H +ATOM 1874 HG23 THR A 143 -7.269 17.728 49.312 1.00 0.00 H +ATOM 1875 N THR A 144 -6.535 15.659 46.542 1.00 0.00 N +ATOM 1876 CA THR A 144 -7.182 14.352 46.460 1.00 0.00 C +ATOM 1877 C THR A 144 -6.807 13.517 47.709 1.00 0.00 C +ATOM 1878 O THR A 144 -7.168 12.344 47.829 1.00 0.00 O +ATOM 1879 CB THR A 144 -6.764 13.598 45.233 1.00 0.00 C +ATOM 1880 OG1 THR A 144 -5.333 13.387 45.238 1.00 0.00 O +ATOM 1881 CG2 THR A 144 -7.170 14.374 43.948 1.00 0.00 C +ATOM 1882 H THR A 144 -5.692 15.642 46.373 1.00 0.00 H +ATOM 1883 HA THR A 144 -8.140 14.498 46.416 1.00 0.00 H +ATOM 1884 HB THR A 144 -7.215 12.739 45.238 1.00 0.00 H +ATOM 1885 HG1 THR A 144 -4.940 14.127 45.174 1.00 0.00 H +ATOM 1886 HG21 THR A 144 -6.892 13.872 43.166 1.00 0.00 H +ATOM 1887 HG22 THR A 144 -8.133 14.492 43.931 1.00 0.00 H +ATOM 1888 HG23 THR A 144 -6.739 15.243 43.945 1.00 0.00 H +ATOM 1889 N THR A 145 -6.039 14.128 48.578 1.00 0.00 N +ATOM 1890 CA THR A 145 -5.658 13.535 49.830 1.00 0.00 C +ATOM 1891 C THR A 145 -5.703 14.582 50.923 1.00 0.00 C +ATOM 1892 O THR A 145 -5.652 15.782 50.668 1.00 0.00 O +ATOM 1893 CB THR A 145 -4.250 12.918 49.819 1.00 0.00 C +ATOM 1894 OG1 THR A 145 -3.254 13.908 49.498 1.00 0.00 O +ATOM 1895 CG2 THR A 145 -4.162 11.719 48.878 1.00 0.00 C +ATOM 1896 H THR A 145 -5.718 14.916 48.454 1.00 0.00 H +ATOM 1897 HA THR A 145 -6.291 12.818 49.990 1.00 0.00 H +ATOM 1898 HB THR A 145 -4.070 12.592 50.715 1.00 0.00 H +ATOM 1899 HG1 THR A 145 -3.310 14.548 50.040 1.00 0.00 H +ATOM 1900 HG21 THR A 145 -3.262 11.357 48.898 1.00 0.00 H +ATOM 1901 HG22 THR A 145 -4.790 11.037 49.163 1.00 0.00 H +ATOM 1902 HG23 THR A 145 -4.378 12.000 47.975 1.00 0.00 H +ATOM 1903 N SER A 146 -5.795 14.129 52.165 1.00 0.00 N +ATOM 1904 CA SER A 146 -5.799 15.084 53.309 1.00 0.00 C +ATOM 1905 C SER A 146 -5.469 14.300 54.544 1.00 0.00 C +ATOM 1906 O SER A 146 -5.973 13.189 54.714 1.00 0.00 O +ATOM 1907 CB SER A 146 -7.175 15.735 53.446 1.00 0.00 C +ATOM 1908 OG SER A 146 -7.197 16.747 54.440 1.00 0.00 O +ATOM 1909 H SER A 146 -5.855 13.299 52.381 1.00 0.00 H +ATOM 1910 HA SER A 146 -5.150 15.791 53.170 1.00 0.00 H +ATOM 1911 HB2 SER A 146 -7.436 16.117 52.593 1.00 0.00 H +ATOM 1912 HB3 SER A 146 -7.831 15.055 53.665 1.00 0.00 H +ATOM 1913 HG SER A 146 -7.763 17.332 54.232 1.00 0.00 H +ATOM 1914 N PRO A 147 -4.596 14.820 55.396 1.00 0.00 N +ATOM 1915 CA PRO A 147 -4.173 16.225 55.417 1.00 0.00 C +ATOM 1916 C PRO A 147 -2.914 16.503 54.586 1.00 0.00 C +ATOM 1917 O PRO A 147 -2.592 17.638 54.365 1.00 0.00 O +ATOM 1918 CB PRO A 147 -3.857 16.456 56.894 1.00 0.00 C +ATOM 1919 CG PRO A 147 -3.458 15.127 57.385 1.00 0.00 C +ATOM 1920 CD PRO A 147 -4.315 14.141 56.662 1.00 0.00 C +ATOM 1921 HA PRO A 147 -4.855 16.802 55.038 1.00 0.00 H +ATOM 1922 HB2 PRO A 147 -3.145 17.105 57.008 1.00 0.00 H +ATOM 1923 HB3 PRO A 147 -4.629 16.795 57.374 1.00 0.00 H +ATOM 1924 HG2 PRO A 147 -2.518 14.962 57.212 1.00 0.00 H +ATOM 1925 HG3 PRO A 147 -3.586 15.059 58.344 1.00 0.00 H +ATOM 1926 HD2 PRO A 147 -3.855 13.298 56.524 1.00 0.00 H +ATOM 1927 HD3 PRO A 147 -5.128 13.943 57.152 1.00 0.00 H +ATOM 1928 N ASP A 148 -2.168 15.469 54.252 1.00 0.00 N +ATOM 1929 CA ASP A 148 -1.113 15.554 53.238 1.00 0.00 C +ATOM 1930 C ASP A 148 -1.743 15.896 51.873 1.00 0.00 C +ATOM 1931 O ASP A 148 -2.699 15.273 51.494 1.00 0.00 O +ATOM 1932 CB ASP A 148 -0.429 14.194 53.143 1.00 0.00 C +ATOM 1933 CG ASP A 148 -1.462 13.004 53.068 1.00 0.00 C +ATOM 1934 OD1 ASP A 148 -2.444 12.971 53.899 1.00 0.00 O +ATOM 1935 OD2 ASP A 148 -1.289 12.115 52.186 1.00 0.00 O +ATOM 1936 H ASP A 148 -2.253 14.689 54.604 1.00 0.00 H +ATOM 1937 HA ASP A 148 -0.472 16.241 53.479 1.00 0.00 H +ATOM 1938 HB2 ASP A 148 0.140 14.175 52.357 1.00 0.00 H +ATOM 1939 HB3 ASP A 148 0.147 14.070 53.913 1.00 0.00 H +ATOM 1940 N VAL A 149 -1.268 16.934 51.185 1.00 0.00 N +ATOM 1941 CA VAL A 149 -2.017 17.397 49.975 1.00 0.00 C +ATOM 1942 C VAL A 149 -1.374 16.826 48.739 1.00 0.00 C +ATOM 1943 O VAL A 149 -0.194 16.609 48.718 1.00 0.00 O +ATOM 1944 CB VAL A 149 -2.139 18.932 49.862 1.00 0.00 C +ATOM 1945 CG1 VAL A 149 -2.803 19.533 51.111 1.00 0.00 C +ATOM 1946 CG2 VAL A 149 -0.791 19.574 49.586 1.00 0.00 C +ATOM 1947 H VAL A 149 -0.554 17.374 51.375 1.00 0.00 H +ATOM 1948 HA VAL A 149 -2.926 17.070 50.067 1.00 0.00 H +ATOM 1949 HB VAL A 149 -2.714 19.126 49.105 1.00 0.00 H +ATOM 1950 HG11 VAL A 149 -2.866 20.496 51.012 1.00 0.00 H +ATOM 1951 HG12 VAL A 149 -3.692 19.160 51.216 1.00 0.00 H +ATOM 1952 HG13 VAL A 149 -2.270 19.323 51.894 1.00 0.00 H +ATOM 1953 HG21 VAL A 149 -0.898 20.536 49.520 1.00 0.00 H +ATOM 1954 HG22 VAL A 149 -0.179 19.366 50.309 1.00 0.00 H +ATOM 1955 HG23 VAL A 149 -0.434 19.231 48.752 1.00 0.00 H +ATOM 1956 N THR A 150 -2.191 16.531 47.741 1.00 0.00 N +ATOM 1957 CA THR A 150 -1.734 16.083 46.439 1.00 0.00 C +ATOM 1958 C THR A 150 -2.674 16.745 45.451 1.00 0.00 C +ATOM 1959 O THR A 150 -3.853 16.396 45.432 1.00 0.00 O +ATOM 1960 CB THR A 150 -1.945 14.565 46.241 1.00 0.00 C +ATOM 1961 OG1 THR A 150 -1.476 13.844 47.374 1.00 0.00 O +ATOM 1962 CG2 THR A 150 -1.226 14.084 45.003 1.00 0.00 C +ATOM 1963 H THR A 150 -3.047 16.587 47.804 1.00 0.00 H +ATOM 1964 HA THR A 150 -0.792 16.291 46.336 1.00 0.00 H +ATOM 1965 HB THR A 150 -2.896 14.407 46.135 1.00 0.00 H +ATOM 1966 HG1 THR A 150 -0.981 14.340 47.837 1.00 0.00 H +ATOM 1967 HG21 THR A 150 -1.369 13.131 44.895 1.00 0.00 H +ATOM 1968 HG22 THR A 150 -1.570 14.552 44.226 1.00 0.00 H +ATOM 1969 HG23 THR A 150 -0.276 14.260 45.091 1.00 0.00 H +ATOM 1970 N PHE A 151 -2.160 17.695 44.658 1.00 0.00 N +ATOM 1971 CA PHE A 151 -2.983 18.434 43.727 1.00 0.00 C +ATOM 1972 C PHE A 151 -2.986 17.816 42.329 1.00 0.00 C +ATOM 1973 O PHE A 151 -1.930 17.603 41.730 1.00 0.00 O +ATOM 1974 CB PHE A 151 -2.566 19.881 43.676 1.00 0.00 C +ATOM 1975 CG PHE A 151 -2.922 20.655 44.940 1.00 0.00 C +ATOM 1976 CD1 PHE A 151 -4.211 21.022 45.185 1.00 0.00 C +ATOM 1977 CD2 PHE A 151 -1.966 20.944 45.882 1.00 0.00 C +ATOM 1978 CE1 PHE A 151 -4.525 21.839 46.230 1.00 0.00 C +ATOM 1979 CE2 PHE A 151 -2.301 21.654 47.029 1.00 0.00 C +ATOM 1980 CZ PHE A 151 -3.588 22.074 47.214 1.00 0.00 C +ATOM 1981 H PHE A 151 -1.330 17.919 44.653 1.00 0.00 H +ATOM 1982 HA PHE A 151 -3.894 18.386 44.056 1.00 0.00 H +ATOM 1983 HB2 PHE A 151 -1.608 19.930 43.533 1.00 0.00 H +ATOM 1984 HB3 PHE A 151 -2.989 20.306 42.914 1.00 0.00 H +ATOM 1985 HD1 PHE A 151 -4.888 20.710 44.630 1.00 0.00 H +ATOM 1986 HD2 PHE A 151 -1.089 20.663 45.752 1.00 0.00 H +ATOM 1987 HE1 PHE A 151 -5.365 22.235 46.279 1.00 0.00 H +ATOM 1988 HE2 PHE A 151 -1.652 21.842 47.668 1.00 0.00 H +ATOM 1989 HZ PHE A 151 -3.830 22.514 47.997 1.00 0.00 H +ATOM 1990 N PRO A 152 -4.180 17.603 41.775 1.00 0.00 N +ATOM 1991 CA PRO A 152 -4.202 16.915 40.482 1.00 0.00 C +ATOM 1992 C PRO A 152 -4.053 17.872 39.315 1.00 0.00 C +ATOM 1993 O PRO A 152 -4.353 19.062 39.461 1.00 0.00 O +ATOM 1994 CB PRO A 152 -5.568 16.268 40.474 1.00 0.00 C +ATOM 1995 CG PRO A 152 -6.415 17.205 41.275 1.00 0.00 C +ATOM 1996 CD PRO A 152 -5.523 17.700 42.360 1.00 0.00 C +ATOM 1997 HA PRO A 152 -3.467 16.290 40.382 1.00 0.00 H +ATOM 1998 HB2 PRO A 152 -5.907 16.166 39.571 1.00 0.00 H +ATOM 1999 HB3 PRO A 152 -5.544 15.383 40.870 1.00 0.00 H +ATOM 2000 HG2 PRO A 152 -6.743 17.936 40.729 1.00 0.00 H +ATOM 2001 HG3 PRO A 152 -7.192 16.752 41.638 1.00 0.00 H +ATOM 2002 HD2 PRO A 152 -5.738 18.612 42.610 1.00 0.00 H +ATOM 2003 HD3 PRO A 152 -5.603 17.160 43.162 1.00 0.00 H +ATOM 2004 N SER A 153 -3.803 17.318 38.113 1.00 0.00 N +ATOM 2005 CA SER A 153 -3.918 18.086 36.871 1.00 0.00 C +ATOM 2006 C SER A 153 -5.379 18.149 36.388 1.00 0.00 C +ATOM 2007 O SER A 153 -5.876 19.217 35.981 1.00 0.00 O +ATOM 2008 CB SER A 153 -3.065 17.453 35.763 1.00 0.00 C +ATOM 2009 OG SER A 153 -3.208 18.168 34.566 1.00 0.00 O +ATOM 2010 H SER A 153 -3.566 16.499 38.003 1.00 0.00 H +ATOM 2011 HA SER A 153 -3.603 18.984 37.059 1.00 0.00 H +ATOM 2012 HB2 SER A 153 -2.133 17.443 36.031 1.00 0.00 H +ATOM 2013 HB3 SER A 153 -3.332 16.530 35.629 1.00 0.00 H +ATOM 2014 HG SER A 153 -2.736 17.813 33.969 1.00 0.00 H +ATOM 2015 N ASP A 154 -6.005 16.980 36.332 1.00 0.00 N +ATOM 2016 CA ASP A 154 -7.345 16.812 35.742 1.00 0.00 C +ATOM 2017 C ASP A 154 -8.432 17.230 36.760 1.00 0.00 C +ATOM 2018 O ASP A 154 -8.354 16.919 37.958 1.00 0.00 O +ATOM 2019 CB ASP A 154 -7.576 15.360 35.322 1.00 0.00 C +ATOM 2020 CG ASP A 154 -6.694 14.932 34.151 1.00 0.00 C +ATOM 2021 OD1 ASP A 154 -6.936 15.353 33.033 1.00 0.00 O +ATOM 2022 OD2 ASP A 154 -5.707 14.235 34.392 1.00 0.00 O +ATOM 2023 H ASP A 154 -5.667 16.250 36.636 1.00 0.00 H +ATOM 2024 HA ASP A 154 -7.401 17.379 34.957 1.00 0.00 H +ATOM 2025 HB2 ASP A 154 -7.405 14.778 36.079 1.00 0.00 H +ATOM 2026 HB3 ASP A 154 -8.508 15.243 35.079 1.00 0.00 H +ATOM 2027 N LEU A 155 -9.463 17.859 36.254 1.00 0.00 N +ATOM 2028 CA LEU A 155 -10.654 18.189 37.018 1.00 0.00 C +ATOM 2029 C LEU A 155 -11.268 16.925 37.555 1.00 0.00 C +ATOM 2030 O LEU A 155 -11.516 16.013 36.811 1.00 0.00 O +ATOM 2031 CB LEU A 155 -11.666 18.900 36.132 1.00 0.00 C +ATOM 2032 CG LEU A 155 -12.944 19.456 36.790 1.00 0.00 C +ATOM 2033 CD1 LEU A 155 -12.513 20.586 37.728 1.00 0.00 C +ATOM 2034 CD2 LEU A 155 -13.967 19.972 35.761 1.00 0.00 C +ATOM 2035 H LEU A 155 -9.498 18.117 35.434 1.00 0.00 H +ATOM 2036 HA LEU A 155 -10.407 18.774 37.751 1.00 0.00 H +ATOM 2037 HB2 LEU A 155 -11.212 19.638 35.696 1.00 0.00 H +ATOM 2038 HB3 LEU A 155 -11.936 18.282 35.435 1.00 0.00 H +ATOM 2039 HG LEU A 155 -13.391 18.743 37.273 1.00 0.00 H +ATOM 2040 HD11 LEU A 155 -13.295 20.962 38.162 1.00 0.00 H +ATOM 2041 HD12 LEU A 155 -11.907 20.236 38.400 1.00 0.00 H +ATOM 2042 HD13 LEU A 155 -12.063 21.277 37.217 1.00 0.00 H +ATOM 2043 HD21 LEU A 155 -14.750 20.310 36.224 1.00 0.00 H +ATOM 2044 HD22 LEU A 155 -13.569 20.685 35.238 1.00 0.00 H +ATOM 2045 HD23 LEU A 155 -14.228 19.247 35.172 1.00 0.00 H +ATOM 2046 N MET A 156 -11.408 16.828 38.880 1.00 0.00 N +ATOM 2047 CA MET A 156 -11.960 15.655 39.502 1.00 0.00 C +ATOM 2048 C MET A 156 -13.438 15.869 39.872 1.00 0.00 C +ATOM 2049 O MET A 156 -13.856 16.997 40.102 1.00 0.00 O +ATOM 2050 CB MET A 156 -11.167 15.301 40.761 1.00 0.00 C +ATOM 2051 CG MET A 156 -9.695 14.982 40.496 1.00 0.00 C +ATOM 2052 SD MET A 156 -9.422 13.645 39.294 1.00 0.00 S +ATOM 2053 CE MET A 156 -9.913 12.282 40.337 1.00 0.00 C +ATOM 2054 H MET A 156 -11.182 17.448 39.432 1.00 0.00 H +ATOM 2055 HA MET A 156 -11.901 14.925 38.866 1.00 0.00 H +ATOM 2056 HB2 MET A 156 -11.221 16.041 41.386 1.00 0.00 H +ATOM 2057 HB3 MET A 156 -11.582 14.537 41.190 1.00 0.00 H +ATOM 2058 HG2 MET A 156 -9.254 15.785 40.177 1.00 0.00 H +ATOM 2059 HG3 MET A 156 -9.272 14.740 41.334 1.00 0.00 H +ATOM 2060 HE1 MET A 156 -9.830 11.451 39.844 1.00 0.00 H +ATOM 2061 HE2 MET A 156 -9.342 12.252 41.120 1.00 0.00 H +ATOM 2062 HE3 MET A 156 -10.835 12.402 40.614 1.00 0.00 H +ATOM 2063 N CYS A 157 -14.193 14.766 39.936 1.00 0.00 N +ATOM 2064 CA CYS A 157 -15.641 14.782 40.263 1.00 0.00 C +ATOM 2065 C CYS A 157 -15.957 13.826 41.398 1.00 0.00 C +ATOM 2066 O CYS A 157 -15.322 12.804 41.574 1.00 0.00 O +ATOM 2067 CB CYS A 157 -16.435 14.383 39.057 1.00 0.00 C +ATOM 2068 SG CYS A 157 -16.717 15.688 37.810 1.00 0.00 S +ATOM 2069 H CYS A 157 -13.883 13.977 39.791 1.00 0.00 H +ATOM 2070 HA CYS A 157 -15.876 15.682 40.538 1.00 0.00 H +ATOM 2071 HB2 CYS A 157 -15.982 13.642 38.625 1.00 0.00 H +ATOM 2072 HB3 CYS A 157 -17.298 14.054 39.355 1.00 0.00 H +ATOM 2073 N SER A 158 -16.957 14.168 42.179 1.00 0.00 N +ATOM 2074 CA SER A 158 -17.464 13.297 43.221 1.00 0.00 C +ATOM 2075 C SER A 158 -18.961 13.274 43.098 1.00 0.00 C +ATOM 2076 O SER A 158 -19.574 14.319 43.035 1.00 0.00 O +ATOM 2077 CB SER A 158 -17.118 13.861 44.600 1.00 0.00 C +ATOM 2078 OG SER A 158 -17.791 13.126 45.602 1.00 0.00 O +ATOM 2079 H SER A 158 -17.368 14.921 42.121 1.00 0.00 H +ATOM 2080 HA SER A 158 -17.075 12.414 43.128 1.00 0.00 H +ATOM 2081 HB2 SER A 158 -16.160 13.818 44.745 1.00 0.00 H +ATOM 2082 HB3 SER A 158 -17.371 14.796 44.649 1.00 0.00 H +ATOM 2083 HG SER A 158 -17.505 13.355 46.358 1.00 0.00 H +ATOM 2084 N ASP A 159 -19.552 12.097 43.153 1.00 0.00 N +ATOM 2085 CA ASP A 159 -20.974 11.976 43.147 1.00 0.00 C +ATOM 2086 C ASP A 159 -21.483 11.918 44.616 1.00 0.00 C +ATOM 2087 O ASP A 159 -21.062 11.060 45.383 1.00 0.00 O +ATOM 2088 CB ASP A 159 -21.382 10.765 42.423 1.00 0.00 C +ATOM 2089 CG ASP A 159 -21.031 10.816 40.948 1.00 0.00 C +ATOM 2090 OD1 ASP A 159 -21.016 11.921 40.369 1.00 0.00 O +ATOM 2091 OD2 ASP A 159 -20.628 9.792 40.402 1.00 0.00 O +ATOM 2092 H ASP A 159 -19.131 11.348 43.195 1.00 0.00 H +ATOM 2093 HA ASP A 159 -21.361 12.743 42.697 1.00 0.00 H +ATOM 2094 HB2 ASP A 159 -20.955 9.993 42.826 1.00 0.00 H +ATOM 2095 HB3 ASP A 159 -22.339 10.643 42.519 1.00 0.00 H +ATOM 2096 N VAL A 160 -22.369 12.835 44.966 1.00 0.00 N +ATOM 2097 CA VAL A 160 -22.876 12.964 46.342 1.00 0.00 C +ATOM 2098 C VAL A 160 -24.377 13.199 46.301 1.00 0.00 C +ATOM 2099 O VAL A 160 -24.927 13.564 45.265 1.00 0.00 O +ATOM 2100 CB VAL A 160 -22.172 14.086 47.088 1.00 0.00 C +ATOM 2101 CG1 VAL A 160 -20.703 13.753 47.294 1.00 0.00 C +ATOM 2102 CG2 VAL A 160 -22.285 15.396 46.369 1.00 0.00 C +ATOM 2103 H VAL A 160 -22.701 13.407 44.417 1.00 0.00 H +ATOM 2104 HA VAL A 160 -22.692 12.142 46.823 1.00 0.00 H +ATOM 2105 HB VAL A 160 -22.613 14.171 47.948 1.00 0.00 H +ATOM 2106 HG11 VAL A 160 -20.270 14.479 47.771 1.00 0.00 H +ATOM 2107 HG12 VAL A 160 -20.626 12.936 47.811 1.00 0.00 H +ATOM 2108 HG13 VAL A 160 -20.275 13.632 46.432 1.00 0.00 H +ATOM 2109 HG21 VAL A 160 -21.825 16.084 46.875 1.00 0.00 H +ATOM 2110 HG22 VAL A 160 -21.883 15.318 45.490 1.00 0.00 H +ATOM 2111 HG23 VAL A 160 -23.221 15.635 46.276 1.00 0.00 H +ATOM 2112 N LYS A 161 -25.065 12.961 47.431 1.00 0.00 N +ATOM 2113 CA LYS A 161 -26.488 13.195 47.486 1.00 0.00 C +ATOM 2114 C LYS A 161 -26.754 14.276 48.515 1.00 0.00 C +ATOM 2115 O LYS A 161 -26.082 14.348 49.541 1.00 0.00 O +ATOM 2116 CB LYS A 161 -27.245 11.895 47.881 1.00 0.00 C +ATOM 2117 CG LYS A 161 -27.223 10.849 46.793 1.00 0.00 C +ATOM 2118 CD LYS A 161 -27.810 9.519 47.215 1.00 0.00 C +ATOM 2119 CE LYS A 161 -28.101 8.756 45.918 1.00 0.00 C +ATOM 2120 NZ LYS A 161 -26.831 8.293 45.288 1.00 0.00 N +ATOM 2121 H LYS A 161 -24.717 12.667 48.161 1.00 0.00 H +ATOM 2122 HA LYS A 161 -26.804 13.473 46.612 1.00 0.00 H +ATOM 2123 HB2 LYS A 161 -26.848 11.527 48.686 1.00 0.00 H +ATOM 2124 HB3 LYS A 161 -28.166 12.114 48.094 1.00 0.00 H +ATOM 2125 HG2 LYS A 161 -27.715 11.182 46.026 1.00 0.00 H +ATOM 2126 HG3 LYS A 161 -26.307 10.712 46.505 1.00 0.00 H +ATOM 2127 HD2 LYS A 161 -27.189 9.027 47.775 1.00 0.00 H +ATOM 2128 HD3 LYS A 161 -28.620 9.646 47.733 1.00 0.00 H +ATOM 2129 HE2 LYS A 161 -28.672 7.994 46.106 1.00 0.00 H +ATOM 2130 HE3 LYS A 161 -28.585 9.328 45.301 1.00 0.00 H +ATOM 2131 HZ1 LYS A 161 -27.018 7.779 44.586 1.00 0.00 H +ATOM 2132 HZ2 LYS A 161 -26.357 8.998 45.022 1.00 0.00 H +ATOM 2133 HZ3 LYS A 161 -26.359 7.825 45.880 1.00 0.00 H +ATOM 2134 N LEU A 162 -27.822 15.010 48.325 1.00 0.00 N +ATOM 2135 CA LEU A 162 -28.185 16.045 49.328 1.00 0.00 C +ATOM 2136 C LEU A 162 -28.624 15.416 50.639 1.00 0.00 C +ATOM 2137 O LEU A 162 -29.275 14.414 50.654 1.00 0.00 O +ATOM 2138 CB LEU A 162 -29.255 16.929 48.769 1.00 0.00 C +ATOM 2139 CG LEU A 162 -28.815 17.587 47.445 1.00 0.00 C +ATOM 2140 CD1 LEU A 162 -29.931 18.460 46.952 1.00 0.00 C +ATOM 2141 CD2 LEU A 162 -27.569 18.418 47.647 1.00 0.00 C +ATOM 2142 H LEU A 162 -28.352 14.947 47.650 1.00 0.00 H +ATOM 2143 HA LEU A 162 -27.400 16.582 49.519 1.00 0.00 H +ATOM 2144 HB2 LEU A 162 -30.060 16.409 48.621 1.00 0.00 H +ATOM 2145 HB3 LEU A 162 -29.477 17.618 49.415 1.00 0.00 H +ATOM 2146 HG LEU A 162 -28.614 16.896 46.795 1.00 0.00 H +ATOM 2147 HD11 LEU A 162 -29.669 18.881 46.119 1.00 0.00 H +ATOM 2148 HD12 LEU A 162 -30.724 17.920 46.805 1.00 0.00 H +ATOM 2149 HD13 LEU A 162 -30.123 19.144 47.613 1.00 0.00 H +ATOM 2150 HD21 LEU A 162 -27.309 18.822 46.804 1.00 0.00 H +ATOM 2151 HD22 LEU A 162 -27.746 19.115 48.298 1.00 0.00 H +ATOM 2152 HD23 LEU A 162 -26.850 17.851 47.968 1.00 0.00 H +ATOM 2153 N ILE A 163 -28.214 16.006 51.739 1.00 0.00 N +ATOM 2154 CA ILE A 163 -28.608 15.527 53.072 1.00 0.00 C +ATOM 2155 C ILE A 163 -29.518 16.587 53.683 1.00 0.00 C +ATOM 2156 O ILE A 163 -29.363 17.748 53.388 1.00 0.00 O +ATOM 2157 CB ILE A 163 -27.331 15.287 53.902 1.00 0.00 C +ATOM 2158 CG1 ILE A 163 -26.515 14.167 53.212 1.00 0.00 C +ATOM 2159 CG2 ILE A 163 -27.639 14.863 55.288 1.00 0.00 C +ATOM 2160 CD1 ILE A 163 -25.106 13.993 53.756 1.00 0.00 C +ATOM 2161 H ILE A 163 -27.700 16.695 51.749 1.00 0.00 H +ATOM 2162 HA ILE A 163 -29.093 14.687 53.041 1.00 0.00 H +ATOM 2163 HB ILE A 163 -26.835 16.119 53.949 1.00 0.00 H +ATOM 2164 HG12 ILE A 163 -26.993 13.328 53.307 1.00 0.00 H +ATOM 2165 HG13 ILE A 163 -26.462 14.358 52.262 1.00 0.00 H +ATOM 2166 HG21 ILE A 163 -26.812 14.723 55.775 1.00 0.00 H +ATOM 2167 HG22 ILE A 163 -28.161 15.552 55.729 1.00 0.00 H +ATOM 2168 HG23 ILE A 163 -28.146 14.036 55.269 1.00 0.00 H +ATOM 2169 HD11 ILE A 163 -24.660 13.277 53.277 1.00 0.00 H +ATOM 2170 HD12 ILE A 163 -24.610 14.818 53.639 1.00 0.00 H +ATOM 2171 HD13 ILE A 163 -25.148 13.772 54.700 1.00 0.00 H +ATOM 2172 N SER A 164 -30.565 16.182 54.411 1.00 0.00 N +ATOM 2173 CA SER A 164 -31.456 17.176 54.981 1.00 0.00 C +ATOM 2174 C SER A 164 -30.715 17.906 56.091 1.00 0.00 C +ATOM 2175 O SER A 164 -29.784 17.369 56.662 1.00 0.00 O +ATOM 2176 CB SER A 164 -32.732 16.554 55.509 1.00 0.00 C +ATOM 2177 OG SER A 164 -32.460 15.534 56.454 1.00 0.00 O +ATOM 2178 H SER A 164 -30.766 15.363 54.578 1.00 0.00 H +ATOM 2179 HA SER A 164 -31.718 17.800 54.286 1.00 0.00 H +ATOM 2180 HB2 SER A 164 -33.281 17.240 55.920 1.00 0.00 H +ATOM 2181 HB3 SER A 164 -33.243 16.185 54.771 1.00 0.00 H +ATOM 2182 HG SER A 164 -31.663 15.596 56.712 1.00 0.00 H +ATOM 2183 N SER A 165 -31.190 19.097 56.414 1.00 0.00 N +ATOM 2184 CA SER A 165 -30.731 19.853 57.573 1.00 0.00 C +ATOM 2185 C SER A 165 -30.717 19.031 58.813 1.00 0.00 C +ATOM 2186 O SER A 165 -29.735 19.021 59.544 1.00 0.00 O +ATOM 2187 CB SER A 165 -31.649 21.035 57.801 1.00 0.00 C +ATOM 2188 OG SER A 165 -31.740 21.778 56.622 1.00 0.00 O +ATOM 2189 H SER A 165 -31.800 19.499 55.959 1.00 0.00 H +ATOM 2190 HA SER A 165 -29.824 20.142 57.385 1.00 0.00 H +ATOM 2191 HB2 SER A 165 -32.528 20.728 58.072 1.00 0.00 H +ATOM 2192 HB3 SER A 165 -31.308 21.589 58.520 1.00 0.00 H +ATOM 2193 HG SER A 165 -32.250 22.435 56.743 1.00 0.00 H +ATOM 2194 N ARG A 166 -31.829 18.374 59.090 1.00 0.00 N +ATOM 2195 CA ARG A 166 -31.953 17.656 60.322 1.00 0.00 C +ATOM 2196 C ARG A 166 -30.867 16.586 60.464 1.00 0.00 C +ATOM 2197 O ARG A 166 -30.282 16.423 61.531 1.00 0.00 O +ATOM 2198 CB ARG A 166 -33.331 17.039 60.476 1.00 0.00 C +ATOM 2199 CG ARG A 166 -33.413 16.184 61.729 1.00 0.00 C +ATOM 2200 CD ARG A 166 -34.719 16.337 62.487 1.00 0.00 C +ATOM 2201 NE ARG A 166 -34.655 15.602 63.746 1.00 0.00 N +ATOM 2202 CZ ARG A 166 -34.563 14.273 63.840 1.00 0.00 C +ATOM 2203 NH1 ARG A 166 -34.628 13.507 62.750 1.00 0.00 N +ATOM 2204 NH2 ARG A 166 -34.423 13.705 65.032 1.00 0.00 N +ATOM 2205 H ARG A 166 -32.517 18.336 58.575 1.00 0.00 H +ATOM 2206 HA ARG A 166 -31.833 18.302 61.035 1.00 0.00 H +ATOM 2207 HB2 ARG A 166 -34.000 17.741 60.516 1.00 0.00 H +ATOM 2208 HB3 ARG A 166 -33.534 16.497 59.698 1.00 0.00 H +ATOM 2209 HG2 ARG A 166 -33.298 15.253 61.484 1.00 0.00 H +ATOM 2210 HG3 ARG A 166 -32.678 16.415 62.318 1.00 0.00 H +ATOM 2211 HD2 ARG A 166 -34.893 17.275 62.660 1.00 0.00 H +ATOM 2212 HD3 ARG A 166 -35.455 16.007 61.948 1.00 0.00 H +ATOM 2213 HE ARG A 166 -34.678 16.055 64.477 1.00 0.00 H +ATOM 2214 HH11 ARG A 166 -34.730 13.868 61.976 1.00 0.00 H +ATOM 2215 HH12 ARG A 166 -34.568 12.652 62.821 1.00 0.00 H +ATOM 2216 HH21 ARG A 166 -34.392 14.193 65.740 1.00 0.00 H +ATOM 2217 HH22 ARG A 166 -34.363 12.849 65.096 1.00 0.00 H +ATOM 2218 N GLU A 167 -30.554 15.893 59.390 1.00 0.00 N +ATOM 2219 CA GLU A 167 -29.520 14.855 59.457 1.00 0.00 C +ATOM 2220 C GLU A 167 -28.165 15.491 59.546 1.00 0.00 C +ATOM 2221 O GLU A 167 -27.280 15.019 60.302 1.00 0.00 O +ATOM 2222 CB GLU A 167 -29.588 13.948 58.211 1.00 0.00 C +ATOM 2223 CG GLU A 167 -30.720 12.944 58.262 1.00 0.00 C +ATOM 2224 CD GLU A 167 -30.439 11.820 59.242 1.00 0.00 C +ATOM 2225 OE1 GLU A 167 -29.553 11.002 58.942 1.00 0.00 O +ATOM 2226 OE2 GLU A 167 -31.041 11.803 60.340 1.00 0.00 O +ATOM 2227 H GLU A 167 -30.916 15.997 58.617 1.00 0.00 H +ATOM 2228 HA GLU A 167 -29.674 14.314 60.247 1.00 0.00 H +ATOM 2229 HB2 GLU A 167 -29.690 14.502 57.421 1.00 0.00 H +ATOM 2230 HB3 GLU A 167 -28.747 13.473 58.118 1.00 0.00 H +ATOM 2231 HG2 GLU A 167 -31.540 13.395 58.515 1.00 0.00 H +ATOM 2232 HG3 GLU A 167 -30.862 12.573 57.377 1.00 0.00 H +ATOM 2233 N CYS A 168 -27.987 16.593 58.798 1.00 0.00 N +ATOM 2234 CA CYS A 168 -26.697 17.281 58.802 1.00 0.00 C +ATOM 2235 C CYS A 168 -26.385 17.921 60.145 1.00 0.00 C +ATOM 2236 O CYS A 168 -25.242 18.063 60.510 1.00 0.00 O +ATOM 2237 CB CYS A 168 -26.611 18.322 57.703 1.00 0.00 C +ATOM 2238 SG CYS A 168 -24.899 18.668 57.327 1.00 0.00 S +ATOM 2239 H CYS A 168 -28.588 16.947 58.295 1.00 0.00 H +ATOM 2240 HA CYS A 168 -26.030 16.597 58.634 1.00 0.00 H +ATOM 2241 HB2 CYS A 168 -27.067 18.004 56.908 1.00 0.00 H +ATOM 2242 HB3 CYS A 168 -27.060 19.135 57.981 1.00 0.00 H +ATOM 2243 N LYS A 169 -27.413 18.348 60.833 1.00 0.00 N +ATOM 2244 CA LYS A 169 -27.252 18.904 62.190 1.00 0.00 C +ATOM 2245 C LYS A 169 -26.774 17.945 63.224 1.00 0.00 C +ATOM 2246 O LYS A 169 -26.152 18.352 64.187 1.00 0.00 O +ATOM 2247 CB LYS A 169 -28.527 19.537 62.653 1.00 0.00 C +ATOM 2248 CG LYS A 169 -28.477 21.037 62.482 1.00 0.00 C +ATOM 2249 CD LYS A 169 -29.689 21.589 61.763 1.00 0.00 C +ATOM 2250 CE LYS A 169 -29.820 23.073 62.049 1.00 0.00 C +ATOM 2251 NZ LYS A 169 -31.240 23.461 62.189 1.00 0.00 N +ATOM 2252 H LYS A 169 -28.224 18.333 60.547 1.00 0.00 H +ATOM 2253 HA LYS A 169 -26.547 19.563 62.098 1.00 0.00 H +ATOM 2254 HB2 LYS A 169 -29.273 19.175 62.150 1.00 0.00 H +ATOM 2255 HB3 LYS A 169 -28.681 19.319 63.586 1.00 0.00 H +ATOM 2256 HG2 LYS A 169 -28.406 21.455 63.354 1.00 0.00 H +ATOM 2257 HG3 LYS A 169 -27.677 21.275 61.987 1.00 0.00 H +ATOM 2258 HD2 LYS A 169 -29.605 21.441 60.808 1.00 0.00 H +ATOM 2259 HD3 LYS A 169 -30.489 21.123 62.053 1.00 0.00 H +ATOM 2260 HE2 LYS A 169 -29.339 23.293 62.862 1.00 0.00 H +ATOM 2261 HE3 LYS A 169 -29.411 23.582 61.331 1.00 0.00 H +ATOM 2262 HZ1 LYS A 169 -31.353 24.290 61.885 1.00 0.00 H +ATOM 2263 HZ2 LYS A 169 -31.749 22.901 61.720 1.00 0.00 H +ATOM 2264 HZ3 LYS A 169 -31.474 23.426 63.047 1.00 0.00 H +ATOM 2265 N LYS A 170 -26.945 16.653 62.981 1.00 0.00 N +ATOM 2266 CA LYS A 170 -26.405 15.657 63.889 1.00 0.00 C +ATOM 2267 C LYS A 170 -24.872 15.677 63.911 1.00 0.00 C +ATOM 2268 O LYS A 170 -24.246 15.223 64.892 1.00 0.00 O +ATOM 2269 CB LYS A 170 -26.911 14.268 63.509 1.00 0.00 C +ATOM 2270 CG LYS A 170 -28.407 14.101 63.710 1.00 0.00 C +ATOM 2271 CD LYS A 170 -28.876 12.746 63.176 1.00 0.00 C +ATOM 2272 CE LYS A 170 -30.383 12.726 63.017 1.00 0.00 C +ATOM 2273 NZ LYS A 170 -30.971 11.425 63.437 1.00 0.00 N +ATOM 2274 H LYS A 170 -27.367 16.335 62.302 1.00 0.00 H +ATOM 2275 HA LYS A 170 -26.713 15.876 64.782 1.00 0.00 H +ATOM 2276 HB2 LYS A 170 -26.694 14.094 62.580 1.00 0.00 H +ATOM 2277 HB3 LYS A 170 -26.443 13.604 64.039 1.00 0.00 H +ATOM 2278 HG2 LYS A 170 -28.622 14.174 64.653 1.00 0.00 H +ATOM 2279 HG3 LYS A 170 -28.881 14.815 63.255 1.00 0.00 H +ATOM 2280 HD2 LYS A 170 -28.454 12.566 62.322 1.00 0.00 H +ATOM 2281 HD3 LYS A 170 -28.601 12.041 63.783 1.00 0.00 H +ATOM 2282 HE2 LYS A 170 -30.772 13.441 63.544 1.00 0.00 H +ATOM 2283 HE3 LYS A 170 -30.612 12.899 62.090 1.00 0.00 H +ATOM 2284 HZ1 LYS A 170 -31.282 10.995 62.723 1.00 0.00 H +ATOM 2285 HZ2 LYS A 170 -30.346 10.930 63.832 1.00 0.00 H +ATOM 2286 HZ3 LYS A 170 -31.638 11.571 64.008 1.00 0.00 H +ATOM 2287 N VAL A 171 -24.273 16.134 62.810 1.00 0.00 N +ATOM 2288 CA VAL A 171 -22.841 16.282 62.703 1.00 0.00 C +ATOM 2289 C VAL A 171 -22.351 17.701 63.056 1.00 0.00 C +ATOM 2290 O VAL A 171 -21.404 17.859 63.861 1.00 0.00 O +ATOM 2291 CB VAL A 171 -22.353 15.922 61.279 1.00 0.00 C +ATOM 2292 CG1 VAL A 171 -20.850 16.153 61.175 1.00 0.00 C +ATOM 2293 CG2 VAL A 171 -22.710 14.478 60.974 1.00 0.00 C +ATOM 2294 H VAL A 171 -24.701 16.367 62.101 1.00 0.00 H +ATOM 2295 HA VAL A 171 -22.464 15.667 63.351 1.00 0.00 H +ATOM 2296 HB VAL A 171 -22.790 16.491 60.626 1.00 0.00 H +ATOM 2297 HG11 VAL A 171 -20.549 15.926 60.281 1.00 0.00 H +ATOM 2298 HG12 VAL A 171 -20.652 17.085 61.356 1.00 0.00 H +ATOM 2299 HG13 VAL A 171 -20.391 15.595 61.822 1.00 0.00 H +ATOM 2300 HG21 VAL A 171 -22.405 14.251 60.082 1.00 0.00 H +ATOM 2301 HG22 VAL A 171 -22.282 13.895 61.620 1.00 0.00 H +ATOM 2302 HG23 VAL A 171 -23.672 14.365 61.025 1.00 0.00 H +ATOM 2303 N TYR A 172 -23.031 18.716 62.538 1.00 0.00 N +ATOM 2304 CA TYR A 172 -22.541 20.084 62.635 1.00 0.00 C +ATOM 2305 C TYR A 172 -23.278 20.984 63.635 1.00 0.00 C +ATOM 2306 O TYR A 172 -22.753 22.059 64.001 1.00 0.00 O +ATOM 2307 CB TYR A 172 -22.544 20.726 61.262 1.00 0.00 C +ATOM 2308 CG TYR A 172 -21.551 20.116 60.352 1.00 0.00 C +ATOM 2309 CD1 TYR A 172 -20.244 19.817 60.793 1.00 0.00 C +ATOM 2310 CD2 TYR A 172 -21.913 19.721 59.086 1.00 0.00 C +ATOM 2311 CE1 TYR A 172 -19.326 19.195 59.953 1.00 0.00 C +ATOM 2312 CE2 TYR A 172 -20.988 19.190 58.209 1.00 0.00 C +ATOM 2313 CZ TYR A 172 -19.693 18.951 58.625 1.00 0.00 C +ATOM 2314 OH TYR A 172 -18.837 18.337 57.771 1.00 0.00 O +ATOM 2315 H TYR A 172 -23.781 18.633 62.125 1.00 0.00 H +ATOM 2316 HA TYR A 172 -21.641 20.006 62.987 1.00 0.00 H +ATOM 2317 HB2 TYR A 172 -23.429 20.645 60.872 1.00 0.00 H +ATOM 2318 HB3 TYR A 172 -22.358 21.674 61.351 1.00 0.00 H +ATOM 2319 HD1 TYR A 172 -19.992 20.040 61.660 1.00 0.00 H +ATOM 2320 HD2 TYR A 172 -22.798 19.813 58.815 1.00 0.00 H +ATOM 2321 HE1 TYR A 172 -18.487 18.947 60.267 1.00 0.00 H +ATOM 2322 HE2 TYR A 172 -21.238 18.993 57.335 1.00 0.00 H +ATOM 2323 HH TYR A 172 -19.046 18.527 56.980 1.00 0.00 H +ATOM 2324 N LYS A 173 -24.476 20.581 64.045 1.00 0.00 N +ATOM 2325 CA LYS A 173 -25.198 21.237 65.149 1.00 0.00 C +ATOM 2326 C LYS A 173 -25.460 22.717 64.852 1.00 0.00 C +ATOM 2327 O LYS A 173 -25.960 23.069 63.762 1.00 0.00 O +ATOM 2328 CB LYS A 173 -24.428 21.065 66.453 1.00 0.00 C +ATOM 2329 CG LYS A 173 -24.549 19.663 67.035 1.00 0.00 C +ATOM 2330 CD LYS A 173 -23.222 19.136 67.551 1.00 0.00 C +ATOM 2331 CE LYS A 173 -23.164 17.609 67.453 1.00 0.00 C +ATOM 2332 NZ LYS A 173 -21.900 17.043 68.014 1.00 0.00 N +ATOM 2333 H LYS A 173 -24.899 19.919 63.695 1.00 0.00 H +ATOM 2334 HA LYS A 173 -26.063 20.809 65.241 1.00 0.00 H +ATOM 2335 HB2 LYS A 173 -23.492 21.266 66.299 1.00 0.00 H +ATOM 2336 HB3 LYS A 173 -24.753 21.708 67.102 1.00 0.00 H +ATOM 2337 HG2 LYS A 173 -25.195 19.670 67.759 1.00 0.00 H +ATOM 2338 HG3 LYS A 173 -24.891 19.061 66.355 1.00 0.00 H +ATOM 2339 HD2 LYS A 173 -22.495 19.524 67.040 1.00 0.00 H +ATOM 2340 HD3 LYS A 173 -23.098 19.409 68.473 1.00 0.00 H +ATOM 2341 HE2 LYS A 173 -23.922 17.229 67.925 1.00 0.00 H +ATOM 2342 HE3 LYS A 173 -23.248 17.345 66.523 1.00 0.00 H +ATOM 2343 HZ1 LYS A 173 -22.036 16.198 68.259 1.00 0.00 H +ATOM 2344 HZ2 LYS A 173 -21.261 17.073 67.396 1.00 0.00 H +ATOM 2345 HZ3 LYS A 173 -21.650 17.520 68.722 1.00 0.00 H +ATOM 2346 N ASP A 174 -25.022 23.600 65.739 1.00 0.00 N +ATOM 2347 CA ASP A 174 -25.343 25.009 65.575 1.00 0.00 C +ATOM 2348 C ASP A 174 -24.544 25.706 64.453 1.00 0.00 C +ATOM 2349 O ASP A 174 -24.795 26.861 64.168 1.00 0.00 O +ATOM 2350 CB ASP A 174 -25.129 25.765 66.896 1.00 0.00 C +ATOM 2351 CG ASP A 174 -26.329 25.654 67.846 1.00 0.00 C +ATOM 2352 OD1 ASP A 174 -27.386 25.122 67.442 1.00 0.00 O +ATOM 2353 OD2 ASP A 174 -26.227 26.163 68.990 1.00 0.00 O +ATOM 2354 H ASP A 174 -24.547 23.409 66.430 1.00 0.00 H +ATOM 2355 HA ASP A 174 -26.277 25.036 65.314 1.00 0.00 H +ATOM 2356 HB2 ASP A 174 -24.339 25.418 67.338 1.00 0.00 H +ATOM 2357 HB3 ASP A 174 -24.959 26.701 66.704 1.00 0.00 H +ATOM 2358 N LEU A 175 -23.574 25.012 63.850 1.00 0.00 N +ATOM 2359 CA LEU A 175 -22.707 25.615 62.858 1.00 0.00 C +ATOM 2360 C LEU A 175 -23.425 25.770 61.529 1.00 0.00 C +ATOM 2361 O LEU A 175 -22.985 26.531 60.658 1.00 0.00 O +ATOM 2362 CB LEU A 175 -21.458 24.771 62.668 1.00 0.00 C +ATOM 2363 CG LEU A 175 -20.578 24.574 63.900 1.00 0.00 C +ATOM 2364 CD1 LEU A 175 -19.409 23.668 63.574 1.00 0.00 C +ATOM 2365 CD2 LEU A 175 -20.097 25.888 64.530 1.00 0.00 C +ATOM 2366 H LEU A 175 -23.408 24.183 64.009 1.00 0.00 H +ATOM 2367 HA LEU A 175 -22.455 26.495 63.178 1.00 0.00 H +ATOM 2368 HB2 LEU A 175 -21.728 23.897 62.344 1.00 0.00 H +ATOM 2369 HB3 LEU A 175 -20.919 25.178 61.971 1.00 0.00 H +ATOM 2370 HG LEU A 175 -21.136 24.150 64.570 1.00 0.00 H +ATOM 2371 HD11 LEU A 175 -18.859 23.552 64.365 1.00 0.00 H +ATOM 2372 HD12 LEU A 175 -19.740 22.805 63.281 1.00 0.00 H +ATOM 2373 HD13 LEU A 175 -18.878 24.067 62.867 1.00 0.00 H +ATOM 2374 HD21 LEU A 175 -19.546 25.693 65.304 1.00 0.00 H +ATOM 2375 HD22 LEU A 175 -19.577 26.387 63.881 1.00 0.00 H +ATOM 2376 HD23 LEU A 175 -20.864 26.415 64.804 1.00 0.00 H +ATOM 2377 N LEU A 176 -24.499 25.003 61.343 1.00 0.00 N +ATOM 2378 CA LEU A 176 -25.255 25.038 60.088 1.00 0.00 C +ATOM 2379 C LEU A 176 -26.243 26.142 60.070 1.00 0.00 C +ATOM 2380 O LEU A 176 -27.074 26.270 60.996 1.00 0.00 O +ATOM 2381 CB LEU A 176 -26.007 23.734 59.870 1.00 0.00 C +ATOM 2382 CG LEU A 176 -25.193 22.610 59.406 1.00 0.00 C +ATOM 2383 CD1 LEU A 176 -26.005 21.306 59.552 1.00 0.00 C +ATOM 2384 CD2 LEU A 176 -24.745 22.839 57.955 1.00 0.00 C +ATOM 2385 H LEU A 176 -24.807 24.455 61.930 1.00 0.00 H +ATOM 2386 HA LEU A 176 -24.605 25.175 59.382 1.00 0.00 H +ATOM 2387 HB2 LEU A 176 -26.435 23.482 60.703 1.00 0.00 H +ATOM 2388 HB3 LEU A 176 -26.714 23.890 59.224 1.00 0.00 H +ATOM 2389 HG LEU A 176 -24.391 22.537 59.947 1.00 0.00 H +ATOM 2390 HD11 LEU A 176 -25.471 20.556 59.246 1.00 0.00 H +ATOM 2391 HD12 LEU A 176 -26.242 21.175 60.483 1.00 0.00 H +ATOM 2392 HD13 LEU A 176 -26.813 21.366 59.019 1.00 0.00 H +ATOM 2393 HD21 LEU A 176 -24.207 22.088 57.660 1.00 0.00 H +ATOM 2394 HD22 LEU A 176 -25.525 22.921 57.384 1.00 0.00 H +ATOM 2395 HD23 LEU A 176 -24.220 23.653 57.903 1.00 0.00 H +ATOM 2396 N GLY A 177 -26.230 26.916 58.995 1.00 0.00 N +ATOM 2397 CA GLY A 177 -27.168 27.988 58.821 1.00 0.00 C +ATOM 2398 C GLY A 177 -28.298 27.582 57.884 1.00 0.00 C +ATOM 2399 O GLY A 177 -28.187 26.589 57.148 1.00 0.00 O +ATOM 2400 H GLY A 177 -25.671 26.827 58.348 1.00 0.00 H +ATOM 2401 HA2 GLY A 177 -27.534 28.244 59.682 1.00 0.00 H +ATOM 2402 HA3 GLY A 177 -26.712 28.766 58.464 1.00 0.00 H +ATOM 2403 N LYS A 178 -29.286 28.453 57.784 1.00 0.00 N +ATOM 2404 CA LYS A 178 -30.506 28.190 57.030 1.00 0.00 C +ATOM 2405 C LYS A 178 -30.282 28.093 55.547 1.00 0.00 C +ATOM 2406 O LYS A 178 -31.181 27.717 54.837 1.00 0.00 O +ATOM 2407 CB LYS A 178 -31.510 29.316 57.260 1.00 0.00 C +ATOM 2408 CG LYS A 178 -32.082 29.349 58.686 1.00 0.00 C +ATOM 2409 CD LYS A 178 -33.251 30.341 58.765 1.00 0.00 C +ATOM 2410 CE LYS A 178 -33.888 30.398 60.160 1.00 0.00 C +ATOM 2411 NZ LYS A 178 -35.035 31.374 60.172 1.00 0.00 N +ATOM 2412 H LYS A 178 -29.270 29.228 58.157 1.00 0.00 H +ATOM 2413 HA LYS A 178 -30.834 27.335 57.349 1.00 0.00 H +ATOM 2414 HB2 LYS A 178 -31.081 30.165 57.072 1.00 0.00 H +ATOM 2415 HB3 LYS A 178 -32.240 29.222 56.629 1.00 0.00 H +ATOM 2416 HG2 LYS A 178 -32.383 28.463 58.942 1.00 0.00 H +ATOM 2417 HG3 LYS A 178 -31.389 29.605 59.314 1.00 0.00 H +ATOM 2418 HD2 LYS A 178 -32.936 31.226 58.521 1.00 0.00 H +ATOM 2419 HD3 LYS A 178 -33.927 30.091 58.115 1.00 0.00 H +ATOM 2420 HE2 LYS A 178 -34.203 29.517 60.415 1.00 0.00 H +ATOM 2421 HE3 LYS A 178 -33.223 30.662 60.815 1.00 0.00 H +ATOM 2422 HZ1 LYS A 178 -35.606 31.154 60.818 1.00 0.00 H +ATOM 2423 HZ2 LYS A 178 -34.725 32.195 60.318 1.00 0.00 H +ATOM 2424 HZ3 LYS A 178 -35.453 31.351 59.387 1.00 0.00 H +ATOM 2425 N THR A 179 -29.180 28.625 55.061 1.00 0.00 N +ATOM 2426 CA THR A 179 -28.910 28.573 53.590 1.00 0.00 C +ATOM 2427 C THR A 179 -27.647 27.847 53.275 1.00 0.00 C +ATOM 2428 O THR A 179 -27.029 28.062 52.187 1.00 0.00 O +ATOM 2429 CB THR A 179 -28.883 29.960 52.920 1.00 0.00 C +ATOM 2430 OG1 THR A 179 -27.816 30.763 53.478 1.00 0.00 O +ATOM 2431 CG2 THR A 179 -30.240 30.675 53.116 1.00 0.00 C +ATOM 2432 H THR A 179 -28.575 29.016 55.531 1.00 0.00 H +ATOM 2433 HA THR A 179 -29.661 28.082 53.221 1.00 0.00 H +ATOM 2434 HB THR A 179 -28.725 29.843 51.970 1.00 0.00 H +ATOM 2435 HG1 THR A 179 -27.638 30.493 54.253 1.00 0.00 H +ATOM 2436 HG21 THR A 179 -30.211 31.546 52.691 1.00 0.00 H +ATOM 2437 HG22 THR A 179 -30.947 30.144 52.717 1.00 0.00 H +ATOM 2438 HG23 THR A 179 -30.415 30.784 54.064 1.00 0.00 H +ATOM 2439 N MET A 180 -27.247 26.977 54.189 1.00 0.00 N +ATOM 2440 CA MET A 180 -26.238 26.007 53.893 1.00 0.00 C +ATOM 2441 C MET A 180 -26.914 24.697 53.462 1.00 0.00 C +ATOM 2442 O MET A 180 -27.900 24.270 54.077 1.00 0.00 O +ATOM 2443 CB MET A 180 -25.347 25.767 55.104 1.00 0.00 C +ATOM 2444 CG MET A 180 -24.555 27.008 55.516 1.00 0.00 C +ATOM 2445 SD MET A 180 -23.539 26.758 56.999 1.00 0.00 S +ATOM 2446 CE MET A 180 -23.098 28.463 57.355 1.00 0.00 C +ATOM 2447 H MET A 180 -27.557 26.940 54.990 1.00 0.00 H +ATOM 2448 HA MET A 180 -25.679 26.339 53.173 1.00 0.00 H +ATOM 2449 HB2 MET A 180 -25.895 25.476 55.850 1.00 0.00 H +ATOM 2450 HB3 MET A 180 -24.729 25.045 54.907 1.00 0.00 H +ATOM 2451 HG2 MET A 180 -23.981 27.276 54.781 1.00 0.00 H +ATOM 2452 HG3 MET A 180 -25.172 27.739 55.675 1.00 0.00 H +ATOM 2453 HE1 MET A 180 -22.538 28.494 58.146 1.00 0.00 H +ATOM 2454 HE2 MET A 180 -22.614 28.836 56.602 1.00 0.00 H +ATOM 2455 HE3 MET A 180 -23.904 28.980 57.510 1.00 0.00 H +ATOM 2456 N LEU A 181 -26.204 23.949 52.676 1.00 0.00 N +ATOM 2457 CA LEU A 181 -26.722 22.757 52.056 1.00 0.00 C +ATOM 2458 C LEU A 181 -25.687 21.657 52.190 1.00 0.00 C +ATOM 2459 O LEU A 181 -24.548 21.881 51.875 1.00 0.00 O +ATOM 2460 CB LEU A 181 -26.988 23.019 50.590 1.00 0.00 C +ATOM 2461 CG LEU A 181 -27.457 21.814 49.791 1.00 0.00 C +ATOM 2462 CD1 LEU A 181 -28.744 21.232 50.354 1.00 0.00 C +ATOM 2463 CD2 LEU A 181 -27.647 22.171 48.322 1.00 0.00 C +ATOM 2464 H LEU A 181 -25.384 24.117 52.477 1.00 0.00 H +ATOM 2465 HA LEU A 181 -27.550 22.494 52.486 1.00 0.00 H +ATOM 2466 HB2 LEU A 181 -27.657 23.717 50.517 1.00 0.00 H +ATOM 2467 HB3 LEU A 181 -26.176 23.361 50.185 1.00 0.00 H +ATOM 2468 HG LEU A 181 -26.763 21.140 49.862 1.00 0.00 H +ATOM 2469 HD11 LEU A 181 -29.014 20.467 49.822 1.00 0.00 H +ATOM 2470 HD12 LEU A 181 -28.599 20.952 51.271 1.00 0.00 H +ATOM 2471 HD13 LEU A 181 -29.442 21.905 50.329 1.00 0.00 H +ATOM 2472 HD21 LEU A 181 -27.946 21.387 47.834 1.00 0.00 H +ATOM 2473 HD22 LEU A 181 -28.311 22.873 48.243 1.00 0.00 H +ATOM 2474 HD23 LEU A 181 -26.805 22.480 47.952 1.00 0.00 H +ATOM 2475 N CYS A 182 -26.061 20.522 52.811 1.00 0.00 N +ATOM 2476 CA CYS A 182 -25.135 19.432 53.004 1.00 0.00 C +ATOM 2477 C CYS A 182 -25.299 18.356 51.887 1.00 0.00 C +ATOM 2478 O CYS A 182 -26.396 18.169 51.338 1.00 0.00 O +ATOM 2479 CB CYS A 182 -25.338 18.810 54.367 1.00 0.00 C +ATOM 2480 SG CYS A 182 -24.978 19.957 55.747 1.00 0.00 S +ATOM 2481 H CYS A 182 -26.850 20.380 53.122 1.00 0.00 H +ATOM 2482 HA CYS A 182 -24.233 19.786 52.951 1.00 0.00 H +ATOM 2483 HB2 CYS A 182 -26.255 18.502 54.442 1.00 0.00 H +ATOM 2484 HB3 CYS A 182 -24.769 18.029 54.447 1.00 0.00 H +ATOM 2485 N ALA A 183 -24.185 17.686 51.569 1.00 0.00 N +ATOM 2486 CA ALA A 183 -24.147 16.572 50.626 1.00 0.00 C +ATOM 2487 C ALA A 183 -22.989 15.605 50.945 1.00 0.00 C +ATOM 2488 O ALA A 183 -21.849 16.016 51.268 1.00 0.00 O +ATOM 2489 CB ALA A 183 -24.022 17.097 49.188 1.00 0.00 C +ATOM 2490 H ALA A 183 -23.416 17.874 51.905 1.00 0.00 H +ATOM 2491 HA ALA A 183 -24.978 16.080 50.712 1.00 0.00 H +ATOM 2492 HB1 ALA A 183 -23.998 16.349 48.571 1.00 0.00 H +ATOM 2493 HB2 ALA A 183 -24.784 17.661 48.982 1.00 0.00 H +ATOM 2494 HB3 ALA A 183 -23.205 17.613 49.102 1.00 0.00 H +ATOM 2495 N GLY A 184 -23.244 14.331 50.729 1.00 0.00 N +ATOM 2496 CA GLY A 184 -22.242 13.307 50.861 1.00 0.00 C +ATOM 2497 C GLY A 184 -22.812 11.989 50.472 1.00 0.00 C +ATOM 2498 O GLY A 184 -23.972 11.916 50.030 1.00 0.00 O +ATOM 2499 H GLY A 184 -24.018 14.035 50.498 1.00 0.00 H +ATOM 2500 HA2 GLY A 184 -21.478 13.516 50.301 1.00 0.00 H +ATOM 2501 HA3 GLY A 184 -21.922 13.273 51.776 1.00 0.00 H +ATOM 2502 N ILE A 185 -22.049 10.920 50.738 1.00 0.00 N +ATOM 2503 CA ILE A 185 -22.566 9.536 50.659 1.00 0.00 C +ATOM 2504 C ILE A 185 -22.290 8.864 51.994 1.00 0.00 C +ATOM 2505 O ILE A 185 -21.172 8.952 52.497 1.00 0.00 O +ATOM 2506 CB ILE A 185 -21.859 8.746 49.541 1.00 0.00 C +ATOM 2507 CG1 ILE A 185 -22.151 9.413 48.206 1.00 0.00 C +ATOM 2508 CG2 ILE A 185 -22.295 7.307 49.517 1.00 0.00 C +ATOM 2509 CD1 ILE A 185 -23.619 9.406 47.829 1.00 0.00 C +ATOM 2510 H ILE A 185 -21.222 10.972 50.968 1.00 0.00 H +ATOM 2511 HA ILE A 185 -23.515 9.555 50.461 1.00 0.00 H +ATOM 2512 HB ILE A 185 -20.904 8.752 49.712 1.00 0.00 H +ATOM 2513 HG12 ILE A 185 -21.838 10.330 48.237 1.00 0.00 H +ATOM 2514 HG13 ILE A 185 -21.645 8.963 47.511 1.00 0.00 H +ATOM 2515 HG21 ILE A 185 -21.832 6.840 48.804 1.00 0.00 H +ATOM 2516 HG22 ILE A 185 -22.083 6.890 50.367 1.00 0.00 H +ATOM 2517 HG23 ILE A 185 -23.252 7.261 49.365 1.00 0.00 H +ATOM 2518 HD11 ILE A 185 -23.735 9.844 46.972 1.00 0.00 H +ATOM 2519 HD12 ILE A 185 -23.933 8.490 47.769 1.00 0.00 H +ATOM 2520 HD13 ILE A 185 -24.129 9.879 48.505 1.00 0.00 H +ATOM 2521 N PRO A 186 -23.285 8.119 52.515 1.00 0.00 N +ATOM 2522 CA PRO A 186 -23.136 7.468 53.847 1.00 0.00 C +ATOM 2523 C PRO A 186 -21.958 6.540 53.826 1.00 0.00 C +ATOM 2524 O PRO A 186 -21.737 5.841 52.822 1.00 0.00 O +ATOM 2525 CB PRO A 186 -24.453 6.651 54.018 1.00 0.00 C +ATOM 2526 CG PRO A 186 -25.321 6.979 52.820 1.00 0.00 C +ATOM 2527 CD PRO A 186 -24.677 8.077 52.015 1.00 0.00 C +ATOM 2528 HA PRO A 186 -22.993 8.103 54.566 1.00 0.00 H +ATOM 2529 HB2 PRO A 186 -24.266 5.700 54.059 1.00 0.00 H +ATOM 2530 HB3 PRO A 186 -24.902 6.888 54.845 1.00 0.00 H +ATOM 2531 HG2 PRO A 186 -25.440 6.189 52.270 1.00 0.00 H +ATOM 2532 HG3 PRO A 186 -26.203 7.256 53.114 1.00 0.00 H +ATOM 2533 HD2 PRO A 186 -24.707 7.885 51.065 1.00 0.00 H +ATOM 2534 HD3 PRO A 186 -25.128 8.926 52.148 1.00 0.00 H +ATOM 2535 N ASP A 186A -21.126 6.628 54.835 1.00 0.00 N +ATOM 2536 CA ASP A 186A -19.991 5.716 54.965 1.00 0.00 C +ATOM 2537 C ASP A 186A -18.941 5.778 53.888 1.00 0.00 C +ATOM 2538 O ASP A 186A -18.193 4.814 53.722 1.00 0.00 O +ATOM 2539 CB ASP A 186A -20.492 4.266 55.091 1.00 0.00 C +ATOM 2540 CG ASP A 186A -21.295 4.041 56.355 1.00 0.00 C +ATOM 2541 OD1 ASP A 186A -20.991 4.676 57.391 1.00 0.00 O +ATOM 2542 OD2 ASP A 186A -22.274 3.273 56.304 1.00 0.00 O +ATOM 2543 H ASP A 186A -21.192 7.209 55.465 1.00 0.00 H +ATOM 2544 HA ASP A 186A -19.542 6.024 55.768 1.00 0.00 H +ATOM 2545 HB2 ASP A 186A -21.039 4.047 54.320 1.00 0.00 H +ATOM 2546 HB3 ASP A 186A -19.733 3.662 55.081 1.00 0.00 H +ATOM 2547 N SER A 186B -18.908 6.865 53.103 1.00 0.00 N +ATOM 2548 CA SER A 186B -17.930 7.013 52.047 1.00 0.00 C +ATOM 2549 C SER A 186B -17.093 8.246 52.309 1.00 0.00 C +ATOM 2550 O SER A 186B -17.570 9.233 52.882 1.00 0.00 O +ATOM 2551 CB SER A 186B -18.616 7.154 50.669 1.00 0.00 C +ATOM 2552 OG SER A 186B -17.658 7.486 49.607 1.00 0.00 O +ATOM 2553 H SER A 186B -19.453 7.526 53.177 1.00 0.00 H +ATOM 2554 HA SER A 186B -17.371 6.220 52.036 1.00 0.00 H +ATOM 2555 HB2 SER A 186B -19.068 6.325 50.448 1.00 0.00 H +ATOM 2556 HB3 SER A 186B -19.296 7.844 50.717 1.00 0.00 H +ATOM 2557 HG SER A 186B -16.942 7.066 49.734 1.00 0.00 H +ATOM 2558 N LYS A 187 -15.865 8.219 51.778 1.00 0.00 N +ATOM 2559 CA LYS A 187 -14.946 9.328 51.899 1.00 0.00 C +ATOM 2560 C LYS A 187 -15.120 10.384 50.806 1.00 0.00 C +ATOM 2561 O LYS A 187 -14.496 11.434 50.869 1.00 0.00 O +ATOM 2562 CB LYS A 187 -13.548 8.812 51.838 1.00 0.00 C +ATOM 2563 CG LYS A 187 -13.263 7.791 52.933 1.00 0.00 C +ATOM 2564 CD LYS A 187 -11.952 7.053 52.702 1.00 0.00 C +ATOM 2565 CE LYS A 187 -10.789 7.997 52.522 1.00 0.00 C +ATOM 2566 NZ LYS A 187 -10.601 8.880 53.713 1.00 0.00 N +ATOM 2567 H LYS A 187 -15.551 7.550 51.338 1.00 0.00 H +ATOM 2568 HA LYS A 187 -15.136 9.756 52.748 1.00 0.00 H +ATOM 2569 HB2 LYS A 187 -13.392 8.406 50.971 1.00 0.00 H +ATOM 2570 HB3 LYS A 187 -12.928 9.553 51.920 1.00 0.00 H +ATOM 2571 HG2 LYS A 187 -13.233 8.240 53.792 1.00 0.00 H +ATOM 2572 HG3 LYS A 187 -13.990 7.151 52.973 1.00 0.00 H +ATOM 2573 HD2 LYS A 187 -11.776 6.466 53.454 1.00 0.00 H +ATOM 2574 HD3 LYS A 187 -12.034 6.490 51.916 1.00 0.00 H +ATOM 2575 HE2 LYS A 187 -9.979 7.486 52.367 1.00 0.00 H +ATOM 2576 HE3 LYS A 187 -10.935 8.544 51.734 1.00 0.00 H +ATOM 2577 HZ1 LYS A 187 -10.878 9.703 53.519 1.00 0.00 H +ATOM 2578 HZ2 LYS A 187 -11.074 8.562 54.396 1.00 0.00 H +ATOM 2579 HZ3 LYS A 187 -9.739 8.901 53.934 1.00 0.00 H +ATOM 2580 N THR A 188 -15.868 10.046 49.760 1.00 0.00 N +ATOM 2581 CA THR A 188 -15.977 10.914 48.564 1.00 0.00 C +ATOM 2582 C THR A 188 -16.493 12.317 48.920 1.00 0.00 C +ATOM 2583 O THR A 188 -17.470 12.461 49.677 1.00 0.00 O +ATOM 2584 CB THR A 188 -16.884 10.275 47.499 1.00 0.00 C +ATOM 2585 OG1 THR A 188 -16.508 10.739 46.199 1.00 0.00 O +ATOM 2586 CG2 THR A 188 -18.357 10.528 47.766 1.00 0.00 C +ATOM 2587 H THR A 188 -16.325 9.319 49.713 1.00 0.00 H +ATOM 2588 HA THR A 188 -15.083 11.007 48.200 1.00 0.00 H +ATOM 2589 HB THR A 188 -16.759 9.314 47.542 1.00 0.00 H +ATOM 2590 HG1 THR A 188 -17.183 10.748 45.698 1.00 0.00 H +ATOM 2591 HG21 THR A 188 -18.889 10.108 47.072 1.00 0.00 H +ATOM 2592 HG22 THR A 188 -18.599 10.155 48.628 1.00 0.00 H +ATOM 2593 HG23 THR A 188 -18.526 11.483 47.769 1.00 0.00 H +ATOM 2594 N ASN A 189 -15.700 13.330 48.636 1.00 0.00 N +ATOM 2595 CA ASN A 189 -15.990 14.657 49.210 1.00 0.00 C +ATOM 2596 C ASN A 189 -15.067 15.720 48.666 1.00 0.00 C +ATOM 2597 O ASN A 189 -14.161 15.440 47.899 1.00 0.00 O +ATOM 2598 CB ASN A 189 -15.866 14.641 50.756 1.00 0.00 C +ATOM 2599 CG ASN A 189 -16.981 15.386 51.410 1.00 0.00 C +ATOM 2600 OD1 ASN A 189 -17.343 16.449 50.952 1.00 0.00 O +ATOM 2601 ND2 ASN A 189 -17.407 14.929 52.616 1.00 0.00 N +ATOM 2602 H ASN A 189 -15.006 13.289 48.130 1.00 0.00 H +ATOM 2603 HA ASN A 189 -16.902 14.868 48.956 1.00 0.00 H +ATOM 2604 HB2 ASN A 189 -15.862 13.723 51.071 1.00 0.00 H +ATOM 2605 HB3 ASN A 189 -15.018 15.034 51.016 1.00 0.00 H +ATOM 2606 HD21 ASN A 189 -17.954 15.399 53.085 1.00 0.00 H +ATOM 2607 HD22 ASN A 189 -17.130 14.170 52.911 1.00 0.00 H +ATOM 2608 N THR A 190 -15.370 16.962 49.017 1.00 0.00 N +ATOM 2609 CA THR A 190 -14.557 18.106 48.692 1.00 0.00 C +ATOM 2610 C THR A 190 -13.377 18.299 49.648 1.00 0.00 C +ATOM 2611 O THR A 190 -13.397 17.791 50.826 1.00 0.00 O +ATOM 2612 CB THR A 190 -15.440 19.393 48.737 1.00 0.00 C +ATOM 2613 OG1 THR A 190 -16.070 19.502 50.066 1.00 0.00 O +ATOM 2614 CG2 THR A 190 -16.496 19.344 47.724 1.00 0.00 C +ATOM 2615 H THR A 190 -16.077 17.161 49.464 1.00 0.00 H +ATOM 2616 HA THR A 190 -14.195 17.949 47.806 1.00 0.00 H +ATOM 2617 HB THR A 190 -14.871 20.158 48.561 1.00 0.00 H +ATOM 2618 HG1 THR A 190 -15.629 19.053 50.623 1.00 0.00 H +ATOM 2619 HG21 THR A 190 -17.029 20.153 47.773 1.00 0.00 H +ATOM 2620 HG22 THR A 190 -16.096 19.273 46.843 1.00 0.00 H +ATOM 2621 HG23 THR A 190 -17.063 18.574 47.884 1.00 0.00 H +ATOM 2622 N CYS A 191 -12.413 19.103 49.220 1.00 0.00 N +ATOM 2623 CA CYS A 191 -11.266 19.455 50.035 1.00 0.00 C +ATOM 2624 C CYS A 191 -10.560 20.774 49.561 1.00 0.00 C +ATOM 2625 O CYS A 191 -11.000 21.386 48.620 1.00 0.00 O +ATOM 2626 CB CYS A 191 -10.288 18.284 50.021 1.00 0.00 C +ATOM 2627 SG CYS A 191 -9.104 18.255 51.353 1.00 0.00 S +ATOM 2628 H CYS A 191 -12.409 19.462 48.439 1.00 0.00 H +ATOM 2629 HA CYS A 191 -11.576 19.630 50.937 1.00 0.00 H +ATOM 2630 HB2 CYS A 191 -10.796 17.458 50.043 1.00 0.00 H +ATOM 2631 HB3 CYS A 191 -9.805 18.297 49.180 1.00 0.00 H +ATOM 2632 N ASN A 192 -9.488 21.188 50.256 1.00 0.00 N +ATOM 2633 CA ASN A 192 -8.774 22.429 49.952 1.00 0.00 C +ATOM 2634 C ASN A 192 -8.546 22.587 48.446 1.00 0.00 C +ATOM 2635 O ASN A 192 -7.943 21.691 47.832 1.00 0.00 O +ATOM 2636 CB ASN A 192 -7.370 22.406 50.618 1.00 0.00 C +ATOM 2637 CG ASN A 192 -7.425 22.233 52.108 1.00 0.00 C +ATOM 2638 OD1 ASN A 192 -7.861 21.172 52.628 1.00 0.00 O +ATOM 2639 ND2 ASN A 192 -6.951 23.260 52.843 1.00 0.00 N +ATOM 2640 H ASN A 192 -9.158 20.751 50.919 1.00 0.00 H +ATOM 2641 HA ASN A 192 -9.317 23.160 50.286 1.00 0.00 H +ATOM 2642 HB2 ASN A 192 -6.848 21.684 50.234 1.00 0.00 H +ATOM 2643 HB3 ASN A 192 -6.907 23.233 50.411 1.00 0.00 H +ATOM 2644 HD21 ASN A 192 -6.939 23.205 53.701 1.00 0.00 H +ATOM 2645 HD22 ASN A 192 -6.661 23.970 52.453 1.00 0.00 H +ATOM 2646 N GLY A 193 -8.932 23.740 47.903 1.00 0.00 N +ATOM 2647 CA GLY A 193 -8.808 24.070 46.467 1.00 0.00 C +ATOM 2648 C GLY A 193 -10.088 23.867 45.675 1.00 0.00 C +ATOM 2649 O GLY A 193 -10.230 24.399 44.542 1.00 0.00 O +ATOM 2650 H GLY A 193 -9.284 24.374 48.366 1.00 0.00 H +ATOM 2651 HA2 GLY A 193 -8.528 24.994 46.380 1.00 0.00 H +ATOM 2652 HA3 GLY A 193 -8.107 23.523 46.078 1.00 0.00 H +ATOM 2653 N ASP A 194 -10.993 23.056 46.214 1.00 0.00 N +ATOM 2654 CA ASP A 194 -12.311 22.860 45.648 1.00 0.00 C +ATOM 2655 C ASP A 194 -13.284 24.040 45.932 1.00 0.00 C +ATOM 2656 O ASP A 194 -14.258 24.227 45.184 1.00 0.00 O +ATOM 2657 CB ASP A 194 -12.924 21.555 46.188 1.00 0.00 C +ATOM 2658 CG ASP A 194 -12.274 20.294 45.602 1.00 0.00 C +ATOM 2659 OD1 ASP A 194 -11.681 20.394 44.474 1.00 0.00 O +ATOM 2660 OD2 ASP A 194 -12.119 19.314 46.393 1.00 0.00 O +ATOM 2661 H ASP A 194 -10.851 22.600 46.929 1.00 0.00 H +ATOM 2662 HA ASP A 194 -12.193 22.812 44.686 1.00 0.00 H +ATOM 2663 HB2 ASP A 194 -12.836 21.538 47.154 1.00 0.00 H +ATOM 2664 HB3 ASP A 194 -13.873 21.544 45.990 1.00 0.00 H +ATOM 2665 N SER A 195 -13.038 24.793 47.008 1.00 0.00 N +ATOM 2666 CA SER A 195 -13.847 25.986 47.393 1.00 0.00 C +ATOM 2667 C SER A 195 -14.349 26.747 46.245 1.00 0.00 C +ATOM 2668 O SER A 195 -13.556 27.047 45.364 1.00 0.00 O +ATOM 2669 CB SER A 195 -12.975 26.978 48.138 1.00 0.00 C +ATOM 2670 OG SER A 195 -12.660 26.477 49.372 1.00 0.00 O +ATOM 2671 H SER A 195 -12.390 24.632 47.550 1.00 0.00 H +ATOM 2672 HA SER A 195 -14.583 25.631 47.915 1.00 0.00 H +ATOM 2673 HB2 SER A 195 -12.165 27.153 47.634 1.00 0.00 H +ATOM 2674 HB3 SER A 195 -13.440 27.824 48.231 1.00 0.00 H +ATOM 2675 HG SER A 195 -11.856 26.234 49.379 1.00 0.00 H +ATOM 2676 N GLY A 196 -15.630 27.119 46.278 1.00 0.00 N +ATOM 2677 CA GLY A 196 -16.226 28.000 45.266 1.00 0.00 C +ATOM 2678 C GLY A 196 -16.691 27.244 44.023 1.00 0.00 C +ATOM 2679 O GLY A 196 -17.389 27.801 43.208 1.00 0.00 O +ATOM 2680 H GLY A 196 -16.180 26.868 46.889 1.00 0.00 H +ATOM 2681 HA2 GLY A 196 -16.981 28.469 45.655 1.00 0.00 H +ATOM 2682 HA3 GLY A 196 -15.577 28.673 45.006 1.00 0.00 H +ATOM 2683 N GLY A 197 -16.405 25.957 43.966 1.00 0.00 N +ATOM 2684 CA GLY A 197 -16.820 25.128 42.780 1.00 0.00 C +ATOM 2685 C GLY A 197 -18.312 24.733 42.870 1.00 0.00 C +ATOM 2686 O GLY A 197 -18.943 24.850 43.891 1.00 0.00 O +ATOM 2687 H GLY A 197 -15.981 25.526 44.577 1.00 0.00 H +ATOM 2688 HA2 GLY A 197 -16.663 25.627 41.963 1.00 0.00 H +ATOM 2689 HA3 GLY A 197 -16.273 24.328 42.734 1.00 0.00 H +ATOM 2690 N PRO A 198 -18.827 24.149 41.796 1.00 0.00 N +ATOM 2691 CA PRO A 198 -20.196 23.839 41.538 1.00 0.00 C +ATOM 2692 C PRO A 198 -20.638 22.463 42.071 1.00 0.00 C +ATOM 2693 O PRO A 198 -19.907 21.467 41.938 1.00 0.00 O +ATOM 2694 CB PRO A 198 -20.254 23.855 40.013 1.00 0.00 C +ATOM 2695 CG PRO A 198 -18.903 23.318 39.614 1.00 0.00 C +ATOM 2696 CD PRO A 198 -17.966 23.902 40.637 1.00 0.00 C +ATOM 2697 HA PRO A 198 -20.791 24.464 41.981 1.00 0.00 H +ATOM 2698 HB2 PRO A 198 -20.975 23.300 39.676 1.00 0.00 H +ATOM 2699 HB3 PRO A 198 -20.400 24.750 39.669 1.00 0.00 H +ATOM 2700 HG2 PRO A 198 -18.887 22.348 39.630 1.00 0.00 H +ATOM 2701 HG3 PRO A 198 -18.663 23.591 38.715 1.00 0.00 H +ATOM 2702 HD2 PRO A 198 -17.246 23.288 40.852 1.00 0.00 H +ATOM 2703 HD3 PRO A 198 -17.555 24.721 40.318 1.00 0.00 H +ATOM 2704 N LEU A 199 -21.773 22.455 42.753 1.00 0.00 N +ATOM 2705 CA LEU A 199 -22.532 21.247 43.036 1.00 0.00 C +ATOM 2706 C LEU A 199 -23.795 21.269 42.190 1.00 0.00 C +ATOM 2707 O LEU A 199 -24.618 22.178 42.324 1.00 0.00 O +ATOM 2708 CB LEU A 199 -22.894 21.197 44.524 1.00 0.00 C +ATOM 2709 CG LEU A 199 -23.780 20.061 44.923 1.00 0.00 C +ATOM 2710 CD1 LEU A 199 -22.974 18.775 44.970 1.00 0.00 C +ATOM 2711 CD2 LEU A 199 -24.434 20.321 46.307 1.00 0.00 C +ATOM 2712 H LEU A 199 -22.132 23.168 43.072 1.00 0.00 H +ATOM 2713 HA LEU A 199 -22.005 20.461 42.823 1.00 0.00 H +ATOM 2714 HB2 LEU A 199 -22.074 21.147 45.040 1.00 0.00 H +ATOM 2715 HB3 LEU A 199 -23.330 22.029 44.765 1.00 0.00 H +ATOM 2716 HG LEU A 199 -24.487 19.980 44.263 1.00 0.00 H +ATOM 2717 HD11 LEU A 199 -23.552 18.040 45.229 1.00 0.00 H +ATOM 2718 HD12 LEU A 199 -22.598 18.597 44.094 1.00 0.00 H +ATOM 2719 HD13 LEU A 199 -22.257 18.866 45.617 1.00 0.00 H +ATOM 2720 HD21 LEU A 199 -25.003 19.571 46.542 1.00 0.00 H +ATOM 2721 HD22 LEU A 199 -23.741 20.424 46.978 1.00 0.00 H +ATOM 2722 HD23 LEU A 199 -24.967 21.130 46.266 1.00 0.00 H +ATOM 2723 N VAL A 200 -23.804 20.418 41.159 1.00 0.00 N +ATOM 2724 CA VAL A 200 -24.882 20.375 40.142 1.00 0.00 C +ATOM 2725 C VAL A 200 -25.761 19.118 40.345 1.00 0.00 C +ATOM 2726 O VAL A 200 -25.217 18.041 40.580 1.00 0.00 O +ATOM 2727 CB VAL A 200 -24.248 20.364 38.739 1.00 0.00 C +ATOM 2728 CG1 VAL A 200 -25.308 20.299 37.637 1.00 0.00 C +ATOM 2729 CG2 VAL A 200 -23.404 21.612 38.566 1.00 0.00 C +ATOM 2730 H VAL A 200 -23.181 19.841 41.023 1.00 0.00 H +ATOM 2731 HA VAL A 200 -25.447 21.158 40.235 1.00 0.00 H +ATOM 2732 HB VAL A 200 -23.696 19.570 38.661 1.00 0.00 H +ATOM 2733 HG11 VAL A 200 -24.874 20.294 36.770 1.00 0.00 H +ATOM 2734 HG12 VAL A 200 -25.833 19.490 37.740 1.00 0.00 H +ATOM 2735 HG13 VAL A 200 -25.890 21.072 37.702 1.00 0.00 H +ATOM 2736 HG21 VAL A 200 -23.002 21.611 37.683 1.00 0.00 H +ATOM 2737 HG22 VAL A 200 -23.964 22.398 38.665 1.00 0.00 H +ATOM 2738 HG23 VAL A 200 -22.706 21.627 39.239 1.00 0.00 H +ATOM 2739 N CYS A 201 -27.066 19.334 40.538 1.00 0.00 N +ATOM 2740 CA CYS A 201 -28.066 18.283 40.686 1.00 0.00 C +ATOM 2741 C CYS A 201 -29.203 18.465 39.638 1.00 0.00 C +ATOM 2742 O CYS A 201 -29.720 19.562 39.459 1.00 0.00 O +ATOM 2743 CB CYS A 201 -28.697 18.323 42.051 1.00 0.00 C +ATOM 2744 SG CYS A 201 -27.579 18.746 43.366 1.00 0.00 S +ATOM 2745 H CYS A 201 -27.400 20.125 40.587 1.00 0.00 H +ATOM 2746 HA CYS A 201 -27.611 17.436 40.556 1.00 0.00 H +ATOM 2747 HB2 CYS A 201 -29.424 18.965 42.040 1.00 0.00 H +ATOM 2748 HB3 CYS A 201 -29.088 17.455 42.240 1.00 0.00 H +ATOM 2749 N ASN A 202 -29.587 17.389 38.979 1.00 0.00 N +ATOM 2750 CA ASN A 202 -30.659 17.448 37.977 1.00 0.00 C +ATOM 2751 C ASN A 202 -30.499 18.653 37.057 1.00 0.00 C +ATOM 2752 O ASN A 202 -31.406 19.466 36.950 1.00 0.00 O +ATOM 2753 CB ASN A 202 -31.994 17.518 38.678 1.00 0.00 C +ATOM 2754 CG ASN A 202 -32.332 16.233 39.375 1.00 0.00 C +ATOM 2755 OD1 ASN A 202 -32.050 15.139 38.857 1.00 0.00 O +ATOM 2756 ND2 ASN A 202 -32.821 16.337 40.576 1.00 0.00 N +ATOM 2757 H ASN A 202 -29.245 16.608 39.090 1.00 0.00 H +ATOM 2758 HA ASN A 202 -30.609 16.648 37.431 1.00 0.00 H +ATOM 2759 HB2 ASN A 202 -31.981 18.242 39.324 1.00 0.00 H +ATOM 2760 HB3 ASN A 202 -32.687 17.726 38.032 1.00 0.00 H +ATOM 2761 HD21 ASN A 202 -32.962 15.630 41.046 1.00 0.00 H +ATOM 2762 HD22 ASN A 202 -33.004 17.112 40.900 1.00 0.00 H +ATOM 2763 N ASP A 207 -29.281 18.855 36.573 1.00 0.00 N +ATOM 2764 CA ASP A 207 -28.981 19.865 35.548 1.00 0.00 C +ATOM 2765 C ASP A 207 -29.017 21.328 36.011 1.00 0.00 C +ATOM 2766 O ASP A 207 -28.835 22.189 35.178 1.00 0.00 O +ATOM 2767 CB ASP A 207 -29.919 19.724 34.330 1.00 0.00 C +ATOM 2768 CG ASP A 207 -29.826 18.368 33.680 1.00 0.00 C +ATOM 2769 OD1 ASP A 207 -28.724 17.779 33.682 1.00 0.00 O +ATOM 2770 OD2 ASP A 207 -30.850 17.889 33.166 1.00 0.00 O +ATOM 2771 H ASP A 207 -28.593 18.408 36.829 1.00 0.00 H +ATOM 2772 HA ASP A 207 -28.059 19.672 35.316 1.00 0.00 H +ATOM 2773 HB2 ASP A 207 -30.834 19.882 34.611 1.00 0.00 H +ATOM 2774 HB3 ASP A 207 -29.701 20.407 33.677 1.00 0.00 H +ATOM 2775 N THR A 208 -29.088 21.597 37.345 1.00 0.00 N +ATOM 2776 CA THR A 208 -29.026 22.973 37.843 1.00 0.00 C +ATOM 2777 C THR A 208 -27.969 23.071 38.945 1.00 0.00 C +ATOM 2778 O THR A 208 -27.706 22.089 39.661 1.00 0.00 O +ATOM 2779 CB THR A 208 -30.382 23.530 38.396 1.00 0.00 C +ATOM 2780 OG1 THR A 208 -30.736 22.883 39.655 1.00 0.00 O +ATOM 2781 CG2 THR A 208 -31.500 23.367 37.363 1.00 0.00 C +ATOM 2782 H THR A 208 -29.171 20.997 37.956 1.00 0.00 H +ATOM 2783 HA THR A 208 -28.798 23.518 37.074 1.00 0.00 H +ATOM 2784 HB THR A 208 -30.270 24.478 38.569 1.00 0.00 H +ATOM 2785 HG1 THR A 208 -30.042 22.584 40.021 1.00 0.00 H +ATOM 2786 HG21 THR A 208 -32.329 23.717 37.725 1.00 0.00 H +ATOM 2787 HG22 THR A 208 -31.269 23.853 36.556 1.00 0.00 H +ATOM 2788 HG23 THR A 208 -31.612 22.427 37.152 1.00 0.00 H +ATOM 2789 N LEU A 209 -27.395 24.260 39.064 1.00 0.00 N +ATOM 2790 CA LEU A 209 -26.472 24.598 40.121 1.00 0.00 C +ATOM 2791 C LEU A 209 -27.206 24.675 41.444 1.00 0.00 C +ATOM 2792 O LEU A 209 -27.967 25.617 41.686 1.00 0.00 O +ATOM 2793 CB LEU A 209 -25.849 25.916 39.837 1.00 0.00 C +ATOM 2794 CG LEU A 209 -24.779 26.334 40.854 1.00 0.00 C +ATOM 2795 CD1 LEU A 209 -23.557 25.396 40.642 1.00 0.00 C +ATOM 2796 CD2 LEU A 209 -24.410 27.782 40.584 1.00 0.00 C +ATOM 2797 H LEU A 209 -27.539 24.906 38.515 1.00 0.00 H +ATOM 2798 HA LEU A 209 -25.787 23.913 40.170 1.00 0.00 H +ATOM 2799 HB2 LEU A 209 -25.450 25.891 38.953 1.00 0.00 H +ATOM 2800 HB3 LEU A 209 -26.543 26.593 39.815 1.00 0.00 H +ATOM 2801 HG LEU A 209 -25.090 26.261 41.770 1.00 0.00 H +ATOM 2802 HD11 LEU A 209 -22.856 25.631 41.270 1.00 0.00 H +ATOM 2803 HD12 LEU A 209 -23.826 24.476 40.787 1.00 0.00 H +ATOM 2804 HD13 LEU A 209 -23.225 25.496 39.736 1.00 0.00 H +ATOM 2805 HD21 LEU A 209 -23.733 28.067 41.218 1.00 0.00 H +ATOM 2806 HD22 LEU A 209 -24.063 27.865 39.682 1.00 0.00 H +ATOM 2807 HD23 LEU A 209 -25.198 28.340 40.680 1.00 0.00 H +ATOM 2808 N GLN A 210 -26.927 23.755 42.340 1.00 0.00 N +ATOM 2809 CA GLN A 210 -27.634 23.732 43.636 1.00 0.00 C +ATOM 2810 C GLN A 210 -26.707 24.160 44.785 1.00 0.00 C +ATOM 2811 O GLN A 210 -27.185 24.701 45.802 1.00 0.00 O +ATOM 2812 CB GLN A 210 -28.198 22.358 43.930 1.00 0.00 C +ATOM 2813 CG GLN A 210 -29.428 21.934 43.129 1.00 0.00 C +ATOM 2814 CD GLN A 210 -30.664 22.766 43.455 1.00 0.00 C +ATOM 2815 OE1 GLN A 210 -31.048 22.900 44.645 1.00 0.00 O +ATOM 2816 NE2 GLN A 210 -31.342 23.276 42.415 1.00 0.00 N +ATOM 2817 H GLN A 210 -26.341 23.134 42.235 1.00 0.00 H +ATOM 2818 HA GLN A 210 -28.366 24.365 43.570 1.00 0.00 H +ATOM 2819 HB2 GLN A 210 -27.498 21.704 43.778 1.00 0.00 H +ATOM 2820 HB3 GLN A 210 -28.423 22.318 44.873 1.00 0.00 H +ATOM 2821 HG2 GLN A 210 -29.233 22.010 42.182 1.00 0.00 H +ATOM 2822 HG3 GLN A 210 -29.617 20.999 43.306 1.00 0.00 H +ATOM 2823 HE21 GLN A 210 -31.049 23.164 41.614 1.00 0.00 H +ATOM 2824 HE22 GLN A 210 -32.070 23.714 42.549 1.00 0.00 H +ATOM 2825 N GLY A 211 -25.390 24.107 44.560 1.00 0.00 N +ATOM 2826 CA GLY A 211 -24.415 24.458 45.642 1.00 0.00 C +ATOM 2827 C GLY A 211 -23.125 25.053 45.136 1.00 0.00 C +ATOM 2828 O GLY A 211 -22.711 24.793 43.950 1.00 0.00 O +ATOM 2829 H GLY A 211 -25.033 23.878 43.812 1.00 0.00 H +ATOM 2830 HA2 GLY A 211 -24.834 25.087 46.250 1.00 0.00 H +ATOM 2831 HA3 GLY A 211 -24.213 23.659 46.154 1.00 0.00 H +ATOM 2832 N LEU A 212 -22.452 25.782 46.021 1.00 0.00 N +ATOM 2833 CA LEU A 212 -21.083 26.207 45.857 1.00 0.00 C +ATOM 2834 C LEU A 212 -20.280 25.673 46.991 1.00 0.00 C +ATOM 2835 O LEU A 212 -20.668 25.826 48.192 1.00 0.00 O +ATOM 2836 CB LEU A 212 -20.994 27.724 45.844 1.00 0.00 C +ATOM 2837 CG LEU A 212 -21.755 28.391 44.735 1.00 0.00 C +ATOM 2838 CD1 LEU A 212 -22.011 29.853 44.949 1.00 0.00 C +ATOM 2839 CD2 LEU A 212 -21.069 28.117 43.364 1.00 0.00 C +ATOM 2840 H LEU A 212 -22.801 26.049 46.760 1.00 0.00 H +ATOM 2841 HA LEU A 212 -20.742 25.871 45.013 1.00 0.00 H +ATOM 2842 HB2 LEU A 212 -21.321 28.062 46.692 1.00 0.00 H +ATOM 2843 HB3 LEU A 212 -20.061 27.980 45.778 1.00 0.00 H +ATOM 2844 HG LEU A 212 -22.637 27.988 44.734 1.00 0.00 H +ATOM 2845 HD11 LEU A 212 -22.504 30.209 44.194 1.00 0.00 H +ATOM 2846 HD12 LEU A 212 -22.529 29.976 45.760 1.00 0.00 H +ATOM 2847 HD13 LEU A 212 -21.165 30.321 45.032 1.00 0.00 H +ATOM 2848 HD21 LEU A 212 -21.571 28.553 42.658 1.00 0.00 H +ATOM 2849 HD22 LEU A 212 -20.164 28.465 43.380 1.00 0.00 H +ATOM 2850 HD23 LEU A 212 -21.044 27.161 43.199 1.00 0.00 H +ATOM 2851 N VAL A 213 -19.114 25.109 46.692 1.00 0.00 N +ATOM 2852 CA VAL A 213 -18.361 24.422 47.764 1.00 0.00 C +ATOM 2853 C VAL A 213 -17.962 25.465 48.857 1.00 0.00 C +ATOM 2854 O VAL A 213 -17.329 26.471 48.538 1.00 0.00 O +ATOM 2855 CB VAL A 213 -17.105 23.794 47.188 1.00 0.00 C +ATOM 2856 CG1 VAL A 213 -16.196 23.228 48.306 1.00 0.00 C +ATOM 2857 CG2 VAL A 213 -17.488 22.715 46.227 1.00 0.00 C +ATOM 2858 H VAL A 213 -18.746 25.105 45.915 1.00 0.00 H +ATOM 2859 HA VAL A 213 -18.915 23.728 48.155 1.00 0.00 H +ATOM 2860 HB VAL A 213 -16.600 24.479 46.722 1.00 0.00 H +ATOM 2861 HG11 VAL A 213 -15.403 22.834 47.910 1.00 0.00 H +ATOM 2862 HG12 VAL A 213 -15.935 23.945 48.905 1.00 0.00 H +ATOM 2863 HG13 VAL A 213 -16.679 22.550 48.804 1.00 0.00 H +ATOM 2864 HG21 VAL A 213 -16.687 22.312 45.857 1.00 0.00 H +ATOM 2865 HG22 VAL A 213 -18.006 22.038 46.690 1.00 0.00 H +ATOM 2866 HG23 VAL A 213 -18.020 23.094 45.510 1.00 0.00 H +ATOM 2867 N SER A 214 -18.267 25.202 50.141 1.00 0.00 N +ATOM 2868 CA SER A 214 -18.026 26.203 51.177 1.00 0.00 C +ATOM 2869 C SER A 214 -17.047 25.749 52.264 1.00 0.00 C +ATOM 2870 O SER A 214 -16.007 26.393 52.498 1.00 0.00 O +ATOM 2871 CB SER A 214 -19.351 26.644 51.816 1.00 0.00 C +ATOM 2872 OG SER A 214 -19.195 27.840 52.490 1.00 0.00 O +ATOM 2873 H SER A 214 -18.607 24.463 50.421 1.00 0.00 H +ATOM 2874 HA SER A 214 -17.606 26.953 50.727 1.00 0.00 H +ATOM 2875 HB2 SER A 214 -20.030 26.740 51.130 1.00 0.00 H +ATOM 2876 HB3 SER A 214 -19.663 25.960 52.429 1.00 0.00 H +ATOM 2877 HG SER A 214 -19.008 28.448 51.942 1.00 0.00 H +ATOM 2878 N TRP A 215 -17.401 24.680 52.928 1.00 0.00 N +ATOM 2879 CA TRP A 215 -16.557 24.076 53.883 1.00 0.00 C +ATOM 2880 C TRP A 215 -16.915 22.608 54.179 1.00 0.00 C +ATOM 2881 O TRP A 215 -17.691 21.982 53.443 1.00 0.00 O +ATOM 2882 CB TRP A 215 -16.580 24.935 55.196 1.00 0.00 C +ATOM 2883 CG TRP A 215 -17.920 25.139 55.797 1.00 0.00 C +ATOM 2884 CD1 TRP A 215 -18.820 26.069 55.451 1.00 0.00 C +ATOM 2885 CD2 TRP A 215 -18.438 24.524 57.028 1.00 0.00 C +ATOM 2886 NE1 TRP A 215 -19.928 25.978 56.252 1.00 0.00 N +ATOM 2887 CE2 TRP A 215 -19.726 25.031 57.215 1.00 0.00 C +ATOM 2888 CE3 TRP A 215 -18.045 23.458 57.793 1.00 0.00 C +ATOM 2889 CZ2 TRP A 215 -20.534 24.657 58.298 1.00 0.00 C +ATOM 2890 CZ3 TRP A 215 -18.856 23.077 58.890 1.00 0.00 C +ATOM 2891 CH2 TRP A 215 -20.090 23.638 59.083 1.00 0.00 C +ATOM 2892 H TRP A 215 -18.158 24.284 52.826 1.00 0.00 H +ATOM 2893 HA TRP A 215 -15.662 24.052 53.510 1.00 0.00 H +ATOM 2894 HB2 TRP A 215 -16.008 24.509 55.854 1.00 0.00 H +ATOM 2895 HB3 TRP A 215 -16.193 25.803 55.004 1.00 0.00 H +ATOM 2896 HD1 TRP A 215 -18.709 26.688 54.766 1.00 0.00 H +ATOM 2897 HE1 TRP A 215 -20.643 26.447 56.162 1.00 0.00 H +ATOM 2898 HE3 TRP A 215 -17.263 22.995 57.597 1.00 0.00 H +ATOM 2899 HZ2 TRP A 215 -21.340 25.087 58.473 1.00 0.00 H +ATOM 2900 HZ3 TRP A 215 -18.546 22.436 59.488 1.00 0.00 H +ATOM 2901 HH2 TRP A 215 -20.636 23.316 59.764 1.00 0.00 H +ATOM 2902 N GLY A 216 -16.239 22.037 55.182 1.00 0.00 N +ATOM 2903 CA GLY A 216 -16.491 20.639 55.629 1.00 0.00 C +ATOM 2904 C GLY A 216 -15.663 20.412 56.873 1.00 0.00 C +ATOM 2905 O GLY A 216 -15.258 21.375 57.529 1.00 0.00 O +ATOM 2906 H GLY A 216 -15.622 22.439 55.627 1.00 0.00 H +ATOM 2907 HA2 GLY A 216 -17.433 20.504 55.815 1.00 0.00 H +ATOM 2908 HA3 GLY A 216 -16.246 20.008 54.934 1.00 0.00 H +ATOM 2909 N THR A 217 -15.324 19.161 57.163 1.00 0.00 N +ATOM 2910 CA THR A 217 -14.459 18.878 58.288 1.00 0.00 C +ATOM 2911 C THR A 217 -13.068 18.594 57.797 1.00 0.00 C +ATOM 2912 O THR A 217 -12.845 18.265 56.608 1.00 0.00 O +ATOM 2913 CB THR A 217 -14.989 17.706 59.168 1.00 0.00 C +ATOM 2914 OG1 THR A 217 -14.865 16.487 58.463 1.00 0.00 O +ATOM 2915 CG2 THR A 217 -16.409 17.912 59.504 1.00 0.00 C +ATOM 2916 H THR A 217 -15.584 18.470 56.722 1.00 0.00 H +ATOM 2917 HA THR A 217 -14.446 19.664 58.857 1.00 0.00 H +ATOM 2918 HB THR A 217 -14.466 17.677 59.984 1.00 0.00 H +ATOM 2919 HG1 THR A 217 -14.904 15.845 59.004 1.00 0.00 H +ATOM 2920 HG21 THR A 217 -16.723 17.175 60.051 1.00 0.00 H +ATOM 2921 HG22 THR A 217 -16.508 18.743 59.994 1.00 0.00 H +ATOM 2922 HG23 THR A 217 -16.932 17.954 58.688 1.00 0.00 H +ATOM 2923 N TYR A 218 -12.109 18.958 58.602 1.00 0.00 N +ATOM 2924 CA TYR A 218 -10.727 18.762 58.259 1.00 0.00 C +ATOM 2925 C TYR A 218 -10.126 17.844 59.322 1.00 0.00 C +ATOM 2926 O TYR A 218 -10.361 18.083 60.491 1.00 0.00 O +ATOM 2927 CB TYR A 218 -10.020 20.112 58.263 1.00 0.00 C +ATOM 2928 CG TYR A 218 -8.570 20.012 58.008 1.00 0.00 C +ATOM 2929 CD1 TYR A 218 -7.687 19.870 59.052 1.00 0.00 C +ATOM 2930 CD2 TYR A 218 -8.066 20.018 56.712 1.00 0.00 C +ATOM 2931 CE1 TYR A 218 -6.334 19.744 58.836 1.00 0.00 C +ATOM 2932 CE2 TYR A 218 -6.724 19.834 56.478 1.00 0.00 C +ATOM 2933 CZ TYR A 218 -5.855 19.722 57.572 1.00 0.00 C +ATOM 2934 OH TYR A 218 -4.515 19.533 57.397 1.00 0.00 O +ATOM 2935 H TYR A 218 -12.237 19.328 59.368 1.00 0.00 H +ATOM 2936 HA TYR A 218 -10.629 18.366 57.379 1.00 0.00 H +ATOM 2937 HB2 TYR A 218 -10.422 20.683 57.589 1.00 0.00 H +ATOM 2938 HB3 TYR A 218 -10.162 20.542 59.121 1.00 0.00 H +ATOM 2939 HD1 TYR A 218 -8.011 19.859 59.924 1.00 0.00 H +ATOM 2940 HD2 TYR A 218 -8.644 20.148 55.995 1.00 0.00 H +ATOM 2941 HE1 TYR A 218 -5.751 19.674 59.557 1.00 0.00 H +ATOM 2942 HE2 TYR A 218 -6.398 19.785 55.608 1.00 0.00 H +ATOM 2943 HH TYR A 218 -4.380 19.140 56.667 1.00 0.00 H +ATOM 2944 N PRO A 219 -9.344 16.822 58.941 1.00 0.00 N +ATOM 2945 CA PRO A 219 -9.033 16.502 57.549 1.00 0.00 C +ATOM 2946 C PRO A 219 -10.248 16.096 56.732 1.00 0.00 C +ATOM 2947 O PRO A 219 -11.292 15.700 57.271 1.00 0.00 O +ATOM 2948 CB PRO A 219 -8.051 15.331 57.657 1.00 0.00 C +ATOM 2949 CG PRO A 219 -7.468 15.406 59.058 1.00 0.00 C +ATOM 2950 CD PRO A 219 -8.471 16.097 59.910 1.00 0.00 C +ATOM 2951 HA PRO A 219 -8.679 17.277 57.086 1.00 0.00 H +ATOM 2952 HB2 PRO A 219 -8.502 14.484 57.513 1.00 0.00 H +ATOM 2953 HB3 PRO A 219 -7.354 15.399 56.986 1.00 0.00 H +ATOM 2954 HG2 PRO A 219 -7.281 14.518 59.400 1.00 0.00 H +ATOM 2955 HG3 PRO A 219 -6.628 15.891 59.055 1.00 0.00 H +ATOM 2956 HD2 PRO A 219 -8.980 15.464 60.440 1.00 0.00 H +ATOM 2957 HD3 PRO A 219 -8.046 16.710 60.530 1.00 0.00 H +ATOM 2958 N CYS A 220 -10.120 16.260 55.438 1.00 0.00 N +ATOM 2959 CA CYS A 220 -11.221 16.030 54.513 1.00 0.00 C +ATOM 2960 C CYS A 220 -11.533 14.546 54.372 1.00 0.00 C +ATOM 2961 O CYS A 220 -10.677 13.710 54.554 1.00 0.00 O +ATOM 2962 CB CYS A 220 -10.856 16.586 53.133 1.00 0.00 C +ATOM 2963 SG CYS A 220 -10.239 18.283 53.091 1.00 0.00 S +ATOM 2964 H CYS A 220 -9.389 16.510 55.059 1.00 0.00 H +ATOM 2965 HA CYS A 220 -12.004 16.480 54.868 1.00 0.00 H +ATOM 2966 HB2 CYS A 220 -10.184 16.008 52.740 1.00 0.00 H +ATOM 2967 HB3 CYS A 220 -11.641 16.534 52.566 1.00 0.00 H +ATOM 2968 N GLY A 220A -12.739 14.225 53.934 1.00 0.00 N +ATOM 2969 CA GLY A 220A -12.987 12.896 53.405 1.00 0.00 C +ATOM 2970 C GLY A 220A -13.067 11.885 54.530 1.00 0.00 C +ATOM 2971 O GLY A 220A -12.858 10.704 54.313 1.00 0.00 O +ATOM 2972 H GLY A 220A -13.418 14.753 53.934 1.00 0.00 H +ATOM 2973 HA2 GLY A 220A -13.815 12.892 52.900 1.00 0.00 H +ATOM 2974 HA3 GLY A 220A -12.278 12.649 52.790 1.00 0.00 H +ATOM 2975 N GLN A 221 -13.531 12.329 55.683 1.00 0.00 N +ATOM 2976 CA GLN A 221 -13.898 11.392 56.771 1.00 0.00 C +ATOM 2977 C GLN A 221 -15.318 10.926 56.507 1.00 0.00 C +ATOM 2978 O GLN A 221 -16.191 11.735 56.296 1.00 0.00 O +ATOM 2979 CB GLN A 221 -13.826 12.080 58.152 1.00 0.00 C +ATOM 2980 CG GLN A 221 -12.425 12.502 58.615 1.00 0.00 C +ATOM 2981 CD GLN A 221 -12.461 13.178 59.960 1.00 0.00 C +ATOM 2982 OE1 GLN A 221 -12.962 12.594 60.952 1.00 0.00 O +ATOM 2983 NE2 GLN A 221 -12.018 14.437 60.014 1.00 0.00 N +ATOM 2984 H GLN A 221 -13.646 13.160 55.871 1.00 0.00 H +ATOM 2985 HA GLN A 221 -13.278 10.647 56.785 1.00 0.00 H +ATOM 2986 HB2 GLN A 221 -14.393 12.867 58.132 1.00 0.00 H +ATOM 2987 HB3 GLN A 221 -14.200 11.478 58.814 1.00 0.00 H +ATOM 2988 HG2 GLN A 221 -11.851 11.722 58.660 1.00 0.00 H +ATOM 2989 HG3 GLN A 221 -12.036 13.103 57.961 1.00 0.00 H +ATOM 2990 HE21 GLN A 221 -11.681 14.805 59.314 1.00 0.00 H +ATOM 2991 HE22 GLN A 221 -12.070 14.880 60.749 1.00 0.00 H +ATOM 2992 N PRO A 222 -15.555 9.607 56.511 1.00 0.00 N +ATOM 2993 CA PRO A 222 -16.913 9.097 56.314 1.00 0.00 C +ATOM 2994 C PRO A 222 -17.905 9.709 57.263 1.00 0.00 C +ATOM 2995 O PRO A 222 -17.603 9.912 58.426 1.00 0.00 O +ATOM 2996 CB PRO A 222 -16.789 7.578 56.587 1.00 0.00 C +ATOM 2997 CG PRO A 222 -15.465 7.376 57.187 1.00 0.00 C +ATOM 2998 CD PRO A 222 -14.594 8.541 56.809 1.00 0.00 C +ATOM 2999 HA PRO A 222 -17.241 9.310 55.426 1.00 0.00 H +ATOM 3000 HB2 PRO A 222 -17.490 7.275 57.185 1.00 0.00 H +ATOM 3001 HB3 PRO A 222 -16.878 7.070 55.765 1.00 0.00 H +ATOM 3002 HG2 PRO A 222 -15.538 7.307 58.152 1.00 0.00 H +ATOM 3003 HG3 PRO A 222 -15.074 6.546 56.872 1.00 0.00 H +ATOM 3004 HD2 PRO A 222 -13.998 8.790 57.532 1.00 0.00 H +ATOM 3005 HD3 PRO A 222 -14.038 8.337 56.041 1.00 0.00 H +ATOM 3006 N ASN A 223 -19.056 10.072 56.741 1.00 0.00 N +ATOM 3007 CA ASN A 223 -20.137 10.632 57.542 1.00 0.00 C +ATOM 3008 C ASN A 223 -19.847 12.035 58.105 1.00 0.00 C +ATOM 3009 O ASN A 223 -20.571 12.504 58.938 1.00 0.00 O +ATOM 3010 CB ASN A 223 -20.534 9.657 58.649 1.00 0.00 C +ATOM 3011 CG ASN A 223 -20.978 8.321 58.092 1.00 0.00 C +ATOM 3012 OD1 ASN A 223 -21.770 8.291 57.140 1.00 0.00 O +ATOM 3013 ND2 ASN A 223 -20.275 7.259 58.471 1.00 0.00 N +ATOM 3014 H ASN A 223 -19.241 10.002 55.904 1.00 0.00 H +ATOM 3015 HA ASN A 223 -20.886 10.756 56.938 1.00 0.00 H +ATOM 3016 HB2 ASN A 223 -19.782 9.524 59.247 1.00 0.00 H +ATOM 3017 HB3 ASN A 223 -21.251 10.042 59.176 1.00 0.00 H +ATOM 3018 HD21 ASN A 223 -20.361 6.514 58.050 1.00 0.00 H +ATOM 3019 HD22 ASN A 223 -19.734 7.317 59.137 1.00 0.00 H +ATOM 3020 N ASP A 224 -18.942 12.764 57.441 1.00 0.00 N +ATOM 3021 CA ASP A 224 -18.820 14.218 57.593 1.00 0.00 C +ATOM 3022 C ASP A 224 -19.237 14.886 56.311 1.00 0.00 C +ATOM 3023 O ASP A 224 -18.464 14.857 55.349 1.00 0.00 O +ATOM 3024 CB ASP A 224 -17.374 14.582 57.848 1.00 0.00 C +ATOM 3025 CG ASP A 224 -16.947 14.230 59.265 1.00 0.00 C +ATOM 3026 OD1 ASP A 224 -17.762 13.718 59.943 1.00 0.00 O +ATOM 3027 OD2 ASP A 224 -15.775 14.386 59.585 1.00 0.00 O +ATOM 3028 H ASP A 224 -18.379 12.425 56.887 1.00 0.00 H +ATOM 3029 HA ASP A 224 -19.379 14.506 58.332 1.00 0.00 H +ATOM 3030 HB2 ASP A 224 -16.806 14.117 57.214 1.00 0.00 H +ATOM 3031 HB3 ASP A 224 -17.248 15.532 57.698 1.00 0.00 H +ATOM 3032 N PRO A 225 -20.476 15.425 56.252 1.00 0.00 N +ATOM 3033 CA PRO A 225 -20.917 15.904 54.942 1.00 0.00 C +ATOM 3034 C PRO A 225 -20.137 17.132 54.503 1.00 0.00 C +ATOM 3035 O PRO A 225 -19.636 17.895 55.346 1.00 0.00 O +ATOM 3036 CB PRO A 225 -22.404 16.253 55.166 1.00 0.00 C +ATOM 3037 CG PRO A 225 -22.814 15.367 56.272 1.00 0.00 C +ATOM 3038 CD PRO A 225 -21.605 15.260 57.169 1.00 0.00 C +ATOM 3039 HA PRO A 225 -20.779 15.246 54.243 1.00 0.00 H +ATOM 3040 HB2 PRO A 225 -22.519 17.188 55.398 1.00 0.00 H +ATOM 3041 HB3 PRO A 225 -22.931 16.092 54.368 1.00 0.00 H +ATOM 3042 HG2 PRO A 225 -23.573 15.734 56.751 1.00 0.00 H +ATOM 3043 HG3 PRO A 225 -23.082 14.496 55.941 1.00 0.00 H +ATOM 3044 HD2 PRO A 225 -21.609 15.945 57.856 1.00 0.00 H +ATOM 3045 HD3 PRO A 225 -21.573 14.403 57.623 1.00 0.00 H +ATOM 3046 N GLY A 226 -19.999 17.330 53.179 1.00 0.00 N +ATOM 3047 CA GLY A 226 -19.558 18.611 52.680 1.00 0.00 C +ATOM 3048 C GLY A 226 -20.650 19.655 52.835 1.00 0.00 C +ATOM 3049 O GLY A 226 -21.827 19.324 52.716 1.00 0.00 O +ATOM 3050 H GLY A 226 -20.156 16.737 52.576 1.00 0.00 H +ATOM 3051 HA2 GLY A 226 -18.764 18.894 53.160 1.00 0.00 H +ATOM 3052 HA3 GLY A 226 -19.311 18.531 51.745 1.00 0.00 H +ATOM 3053 N VAL A 227 -20.256 20.899 53.170 1.00 0.00 N +ATOM 3054 CA VAL A 227 -21.171 22.023 53.298 1.00 0.00 C +ATOM 3055 C VAL A 227 -21.021 22.994 52.103 1.00 0.00 C +ATOM 3056 O VAL A 227 -19.911 23.349 51.708 1.00 0.00 O +ATOM 3057 CB VAL A 227 -20.947 22.754 54.591 1.00 0.00 C +ATOM 3058 CG1 VAL A 227 -22.030 23.803 54.833 1.00 0.00 C +ATOM 3059 CG2 VAL A 227 -20.952 21.749 55.704 1.00 0.00 C +ATOM 3060 H VAL A 227 -19.436 21.104 53.329 1.00 0.00 H +ATOM 3061 HA VAL A 227 -22.075 21.670 53.298 1.00 0.00 H +ATOM 3062 HB VAL A 227 -20.096 23.218 54.552 1.00 0.00 H +ATOM 3063 HG11 VAL A 227 -21.859 24.257 55.673 1.00 0.00 H +ATOM 3064 HG12 VAL A 227 -22.023 24.449 54.109 1.00 0.00 H +ATOM 3065 HG13 VAL A 227 -22.897 23.370 54.871 1.00 0.00 H +ATOM 3066 HG21 VAL A 227 -20.809 22.202 56.550 1.00 0.00 H +ATOM 3067 HG22 VAL A 227 -21.807 21.292 55.724 1.00 0.00 H +ATOM 3068 HG23 VAL A 227 -20.243 21.102 55.560 1.00 0.00 H +ATOM 3069 N TYR A 228 -22.161 23.355 51.545 1.00 0.00 N +ATOM 3070 CA TYR A 228 -22.264 24.197 50.368 1.00 0.00 C +ATOM 3071 C TYR A 228 -23.154 25.399 50.661 1.00 0.00 C +ATOM 3072 O TYR A 228 -24.111 25.286 51.431 1.00 0.00 O +ATOM 3073 CB TYR A 228 -22.900 23.364 49.212 1.00 0.00 C +ATOM 3074 CG TYR A 228 -22.118 22.143 48.850 1.00 0.00 C +ATOM 3075 CD1 TYR A 228 -22.169 20.975 49.631 1.00 0.00 C +ATOM 3076 CD2 TYR A 228 -21.291 22.126 47.709 1.00 0.00 C +ATOM 3077 CE1 TYR A 228 -21.403 19.874 49.324 1.00 0.00 C +ATOM 3078 CE2 TYR A 228 -20.610 21.009 47.366 1.00 0.00 C +ATOM 3079 CZ TYR A 228 -20.608 19.915 48.187 1.00 0.00 C +ATOM 3080 OH TYR A 228 -19.956 18.777 47.765 1.00 0.00 O +ATOM 3081 H TYR A 228 -22.925 23.108 51.852 1.00 0.00 H +ATOM 3082 HA TYR A 228 -21.381 24.509 50.116 1.00 0.00 H +ATOM 3083 HB2 TYR A 228 -23.797 23.099 49.470 1.00 0.00 H +ATOM 3084 HB3 TYR A 228 -22.986 23.928 48.427 1.00 0.00 H +ATOM 3085 HD1 TYR A 228 -22.732 20.946 50.370 1.00 0.00 H +ATOM 3086 HD2 TYR A 228 -21.213 22.891 47.186 1.00 0.00 H +ATOM 3087 HE1 TYR A 228 -21.418 19.119 49.867 1.00 0.00 H +ATOM 3088 HE2 TYR A 228 -20.139 20.985 46.565 1.00 0.00 H +ATOM 3089 HH TYR A 228 -19.237 18.990 47.386 1.00 0.00 H +ATOM 3090 N THR A 229 -22.963 26.477 49.911 1.00 0.00 N +ATOM 3091 CA THR A 229 -23.950 27.524 49.855 1.00 0.00 C +ATOM 3092 C THR A 229 -25.085 27.117 48.953 1.00 0.00 C +ATOM 3093 O THR A 229 -24.860 26.663 47.797 1.00 0.00 O +ATOM 3094 CB THR A 229 -23.344 28.820 49.379 1.00 0.00 C +ATOM 3095 OG1 THR A 229 -22.192 29.146 50.175 1.00 0.00 O +ATOM 3096 CG2 THR A 229 -24.351 29.945 49.369 1.00 0.00 C +ATOM 3097 H THR A 229 -22.264 26.615 49.429 1.00 0.00 H +ATOM 3098 HA THR A 229 -24.292 27.665 50.752 1.00 0.00 H +ATOM 3099 HB THR A 229 -23.059 28.700 48.460 1.00 0.00 H +ATOM 3100 HG1 THR A 229 -21.846 29.856 49.889 1.00 0.00 H +ATOM 3101 HG21 THR A 229 -23.924 30.759 49.058 1.00 0.00 H +ATOM 3102 HG22 THR A 229 -25.084 29.718 48.776 1.00 0.00 H +ATOM 3103 HG23 THR A 229 -24.692 30.082 50.267 1.00 0.00 H +ATOM 3104 N GLN A 230 -26.290 27.213 49.484 1.00 0.00 N +ATOM 3105 CA GLN A 230 -27.495 26.755 48.809 1.00 0.00 C +ATOM 3106 C GLN A 230 -28.004 27.760 47.797 1.00 0.00 C +ATOM 3107 O GLN A 230 -28.654 28.736 48.142 1.00 0.00 O +ATOM 3108 CB GLN A 230 -28.587 26.422 49.854 1.00 0.00 C +ATOM 3109 CG GLN A 230 -29.739 25.596 49.297 1.00 0.00 C +ATOM 3110 CD GLN A 230 -30.849 25.343 50.294 1.00 0.00 C +ATOM 3111 OE1 GLN A 230 -31.699 24.444 50.096 1.00 0.00 O +ATOM 3112 NE2 GLN A 230 -30.868 26.087 51.316 1.00 0.00 N +ATOM 3113 H GLN A 230 -26.436 27.552 50.261 1.00 0.00 H +ATOM 3114 HA GLN A 230 -27.270 25.952 48.314 1.00 0.00 H +ATOM 3115 HB2 GLN A 230 -28.181 25.940 50.591 1.00 0.00 H +ATOM 3116 HB3 GLN A 230 -28.939 27.250 50.216 1.00 0.00 H +ATOM 3117 HG2 GLN A 230 -30.108 26.051 48.524 1.00 0.00 H +ATOM 3118 HG3 GLN A 230 -29.394 24.744 48.987 1.00 0.00 H +ATOM 3119 HE21 GLN A 230 -30.267 26.694 51.417 1.00 0.00 H +ATOM 3120 HE22 GLN A 230 -31.482 25.986 51.910 1.00 0.00 H +ATOM 3121 N VAL A 231 -27.692 27.530 46.520 1.00 0.00 N +ATOM 3122 CA VAL A 231 -27.824 28.544 45.520 1.00 0.00 C +ATOM 3123 C VAL A 231 -29.294 28.985 45.259 1.00 0.00 C +ATOM 3124 O VAL A 231 -29.546 30.186 45.074 1.00 0.00 O +ATOM 3125 CB VAL A 231 -27.134 28.133 44.202 1.00 0.00 C +ATOM 3126 CG1 VAL A 231 -27.320 29.200 43.108 1.00 0.00 C +ATOM 3127 CG2 VAL A 231 -25.654 27.927 44.436 1.00 0.00 C +ATOM 3128 H VAL A 231 -27.399 26.777 46.226 1.00 0.00 H +ATOM 3129 HA VAL A 231 -27.369 29.321 45.882 1.00 0.00 H +ATOM 3130 HB VAL A 231 -27.546 27.307 43.903 1.00 0.00 H +ATOM 3131 HG11 VAL A 231 -26.876 28.912 42.295 1.00 0.00 H +ATOM 3132 HG12 VAL A 231 -28.266 29.322 42.933 1.00 0.00 H +ATOM 3133 HG13 VAL A 231 -26.936 30.039 43.406 1.00 0.00 H +ATOM 3134 HG21 VAL A 231 -25.227 27.669 43.604 1.00 0.00 H +ATOM 3135 HG22 VAL A 231 -25.259 28.752 44.759 1.00 0.00 H +ATOM 3136 HG23 VAL A 231 -25.525 27.227 45.095 1.00 0.00 H +ATOM 3137 N CYS A 232 -30.254 28.079 45.502 1.00 0.00 N +ATOM 3138 CA CYS A 232 -31.656 28.351 45.210 1.00 0.00 C +ATOM 3139 C CYS A 232 -32.198 29.409 46.151 1.00 0.00 C +ATOM 3140 O CYS A 232 -33.254 29.943 45.921 1.00 0.00 O +ATOM 3141 CB CYS A 232 -32.508 27.071 45.355 1.00 0.00 C +ATOM 3142 SG CYS A 232 -32.501 26.367 47.015 1.00 0.00 S +ATOM 3143 H CYS A 232 -30.106 27.301 45.837 1.00 0.00 H +ATOM 3144 HA CYS A 232 -31.709 28.669 44.295 1.00 0.00 H +ATOM 3145 HB2 CYS A 232 -33.423 27.273 45.103 1.00 0.00 H +ATOM 3146 HB3 CYS A 232 -32.182 26.405 44.730 1.00 0.00 H +ATOM 3147 N LYS A 233 -31.457 29.688 47.232 1.00 0.00 N +ATOM 3148 CA LYS A 233 -31.911 30.696 48.226 1.00 0.00 C +ATOM 3149 C LYS A 233 -31.377 32.073 47.870 1.00 0.00 C +ATOM 3150 O LYS A 233 -31.602 33.037 48.608 1.00 0.00 O +ATOM 3151 CB LYS A 233 -31.429 30.291 49.606 1.00 0.00 C +ATOM 3152 CG LYS A 233 -31.913 28.937 50.084 1.00 0.00 C +ATOM 3153 CD LYS A 233 -33.405 28.969 50.361 1.00 0.00 C +ATOM 3154 CE LYS A 233 -33.944 27.624 50.844 1.00 0.00 C +ATOM 3155 NZ LYS A 233 -33.497 27.272 52.230 1.00 0.00 N +ATOM 3156 H LYS A 233 -30.702 29.317 47.413 1.00 0.00 H +ATOM 3157 HA LYS A 233 -32.880 30.734 48.219 1.00 0.00 H +ATOM 3158 HB2 LYS A 233 -30.459 30.291 49.608 1.00 0.00 H +ATOM 3159 HB3 LYS A 233 -31.714 30.964 50.243 1.00 0.00 H +ATOM 3160 HG2 LYS A 233 -31.718 28.263 49.414 1.00 0.00 H +ATOM 3161 HG3 LYS A 233 -31.435 28.683 50.889 1.00 0.00 H +ATOM 3162 HD2 LYS A 233 -33.592 29.647 51.029 1.00 0.00 H +ATOM 3163 HD3 LYS A 233 -33.875 29.230 49.553 1.00 0.00 H +ATOM 3164 HE2 LYS A 233 -34.913 27.643 50.818 1.00 0.00 H +ATOM 3165 HE3 LYS A 233 -33.657 26.929 50.232 1.00 0.00 H +ATOM 3166 HZ1 LYS A 233 -33.470 26.387 52.318 1.00 0.00 H +ATOM 3167 HZ2 LYS A 233 -32.686 27.609 52.375 1.00 0.00 H +ATOM 3168 HZ3 LYS A 233 -34.069 27.611 52.822 1.00 0.00 H +ATOM 3169 N TYR A 234 -30.616 32.174 46.769 1.00 0.00 N +ATOM 3170 CA TYR A 234 -29.996 33.432 46.384 1.00 0.00 C +ATOM 3171 C TYR A 234 -30.335 33.826 44.957 1.00 0.00 C +ATOM 3172 O TYR A 234 -29.633 34.634 44.377 1.00 0.00 O +ATOM 3173 CB TYR A 234 -28.484 33.343 46.498 1.00 0.00 C +ATOM 3174 CG TYR A 234 -28.002 33.202 47.885 1.00 0.00 C +ATOM 3175 CD1 TYR A 234 -27.839 34.308 48.680 1.00 0.00 C +ATOM 3176 CD2 TYR A 234 -27.824 31.954 48.444 1.00 0.00 C +ATOM 3177 CE1 TYR A 234 -27.391 34.184 49.978 1.00 0.00 C +ATOM 3178 CE2 TYR A 234 -27.499 31.815 49.774 1.00 0.00 C +ATOM 3179 CZ TYR A 234 -27.230 32.941 50.519 1.00 0.00 C +ATOM 3180 OH TYR A 234 -26.946 32.814 51.850 1.00 0.00 O +ATOM 3181 H TYR A 234 -30.452 31.519 46.237 1.00 0.00 H +ATOM 3182 HA TYR A 234 -30.346 34.103 46.990 1.00 0.00 H +ATOM 3183 HB2 TYR A 234 -28.172 32.586 45.977 1.00 0.00 H +ATOM 3184 HB3 TYR A 234 -28.091 34.138 46.106 1.00 0.00 H +ATOM 3185 HD1 TYR A 234 -28.033 35.151 48.339 1.00 0.00 H +ATOM 3186 HD2 TYR A 234 -27.925 31.196 47.915 1.00 0.00 H +ATOM 3187 HE1 TYR A 234 -27.200 34.942 50.482 1.00 0.00 H +ATOM 3188 HE2 TYR A 234 -27.462 30.972 50.164 1.00 0.00 H +ATOM 3189 HH TYR A 234 -26.860 33.576 52.192 1.00 0.00 H +ATOM 3190 N LYS A 235 -31.472 33.331 44.435 1.00 0.00 N +ATOM 3191 CA LYS A 235 -31.870 33.612 43.040 1.00 0.00 C +ATOM 3192 C LYS A 235 -32.017 35.089 42.764 1.00 0.00 C +ATOM 3193 O LYS A 235 -31.489 35.602 41.755 1.00 0.00 O +ATOM 3194 CB LYS A 235 -33.195 32.913 42.690 1.00 0.00 C +ATOM 3195 CG LYS A 235 -33.118 31.397 42.708 1.00 0.00 C +ATOM 3196 CD LYS A 235 -34.456 30.742 42.303 1.00 0.00 C +ATOM 3197 CE LYS A 235 -35.667 31.545 42.783 1.00 0.00 C +ATOM 3198 NZ LYS A 235 -36.749 30.676 43.318 1.00 0.00 N +ATOM 3199 H LYS A 235 -32.023 32.834 44.869 1.00 0.00 H +ATOM 3200 HA LYS A 235 -31.154 33.265 42.485 1.00 0.00 H +ATOM 3201 HB2 LYS A 235 -33.877 33.200 43.317 1.00 0.00 H +ATOM 3202 HB3 LYS A 235 -33.480 33.203 41.809 1.00 0.00 H +ATOM 3203 HG2 LYS A 235 -32.419 31.103 42.103 1.00 0.00 H +ATOM 3204 HG3 LYS A 235 -32.869 31.098 43.596 1.00 0.00 H +ATOM 3205 HD2 LYS A 235 -34.491 30.654 41.338 1.00 0.00 H +ATOM 3206 HD3 LYS A 235 -34.499 29.846 42.671 1.00 0.00 H +ATOM 3207 HE2 LYS A 235 -35.386 32.168 43.471 1.00 0.00 H +ATOM 3208 HE3 LYS A 235 -36.014 32.073 42.047 1.00 0.00 H +ATOM 3209 HZ1 LYS A 235 -37.526 30.909 42.951 1.00 0.00 H +ATOM 3210 HZ2 LYS A 235 -36.572 29.826 43.122 1.00 0.00 H +ATOM 3211 HZ3 LYS A 235 -36.798 30.772 44.201 1.00 0.00 H +ATOM 3212 N ARG A 236 -32.712 35.788 43.656 1.00 0.00 N +ATOM 3213 CA ARG A 236 -32.965 37.227 43.490 1.00 0.00 C +ATOM 3214 C ARG A 236 -31.692 38.020 43.515 1.00 0.00 C +ATOM 3215 O ARG A 236 -31.517 38.932 42.738 1.00 0.00 O +ATOM 3216 CB ARG A 236 -33.897 37.752 44.582 1.00 0.00 C +ATOM 3217 CG ARG A 236 -35.342 37.802 44.167 1.00 0.00 C +ATOM 3218 CD ARG A 236 -36.258 37.814 45.386 1.00 0.00 C +ATOM 3219 NE ARG A 236 -36.058 39.022 46.190 1.00 0.00 N +ATOM 3220 CZ ARG A 236 -36.637 39.237 47.364 1.00 0.00 C +ATOM 3221 NH1 ARG A 236 -37.470 38.326 47.884 1.00 0.00 N +ATOM 3222 NH2 ARG A 236 -36.362 40.334 48.031 1.00 0.00 N +ATOM 3223 H ARG A 236 -33.050 35.450 44.371 1.00 0.00 H +ATOM 3224 HA ARG A 236 -33.387 37.336 42.623 1.00 0.00 H +ATOM 3225 HB2 ARG A 236 -33.813 37.188 45.367 1.00 0.00 H +ATOM 3226 HB3 ARG A 236 -33.611 38.642 44.840 1.00 0.00 H +ATOM 3227 HG2 ARG A 236 -35.501 38.594 43.630 1.00 0.00 H +ATOM 3228 HG3 ARG A 236 -35.549 37.036 43.610 1.00 0.00 H +ATOM 3229 HD2 ARG A 236 -37.183 37.764 45.099 1.00 0.00 H +ATOM 3230 HD3 ARG A 236 -36.087 37.029 45.930 1.00 0.00 H +ATOM 3231 HE ARG A 236 -35.533 39.629 45.882 1.00 0.00 H +ATOM 3232 HH11 ARG A 236 -37.632 37.598 47.456 1.00 0.00 H +ATOM 3233 HH12 ARG A 236 -37.843 38.470 48.645 1.00 0.00 H +ATOM 3234 HH21 ARG A 236 -35.810 40.908 47.706 1.00 0.00 H +ATOM 3235 HH22 ARG A 236 -36.734 40.479 48.793 1.00 0.00 H +ATOM 3236 N TRP A 237 -30.851 37.740 44.499 1.00 0.00 N +ATOM 3237 CA TRP A 237 -29.597 38.423 44.631 1.00 0.00 C +ATOM 3238 C TRP A 237 -28.651 38.232 43.432 1.00 0.00 C +ATOM 3239 O TRP A 237 -28.096 39.208 42.879 1.00 0.00 O +ATOM 3240 CB TRP A 237 -28.886 37.964 45.923 1.00 0.00 C +ATOM 3241 CG TRP A 237 -27.547 38.615 46.083 1.00 0.00 C +ATOM 3242 CD1 TRP A 237 -27.314 39.923 46.424 1.00 0.00 C +ATOM 3243 CD2 TRP A 237 -26.272 38.080 45.696 1.00 0.00 C +ATOM 3244 NE1 TRP A 237 -26.004 40.158 46.467 1.00 0.00 N +ATOM 3245 CE2 TRP A 237 -25.334 39.091 45.900 1.00 0.00 C +ATOM 3246 CE3 TRP A 237 -25.849 36.859 45.164 1.00 0.00 C +ATOM 3247 CZ2 TRP A 237 -23.986 38.924 45.642 1.00 0.00 C +ATOM 3248 CZ3 TRP A 237 -24.482 36.672 44.938 1.00 0.00 C +ATOM 3249 CH2 TRP A 237 -23.571 37.718 45.162 1.00 0.00 C +ATOM 3250 H TRP A 237 -30.999 37.147 45.104 1.00 0.00 H +ATOM 3251 HA TRP A 237 -29.808 39.369 44.667 1.00 0.00 H +ATOM 3252 HB2 TRP A 237 -29.441 38.174 46.690 1.00 0.00 H +ATOM 3253 HB3 TRP A 237 -28.777 37.000 45.907 1.00 0.00 H +ATOM 3254 HD1 TRP A 237 -27.975 40.554 46.600 1.00 0.00 H +ATOM 3255 HE1 TRP A 237 -25.634 40.862 46.795 1.00 0.00 H +ATOM 3256 HE3 TRP A 237 -26.461 36.188 44.965 1.00 0.00 H +ATOM 3257 HZ2 TRP A 237 -23.381 39.614 45.792 1.00 0.00 H +ATOM 3258 HZ3 TRP A 237 -24.173 35.848 44.637 1.00 0.00 H +ATOM 3259 HH2 TRP A 237 -22.669 37.585 44.979 1.00 0.00 H +ATOM 3260 N VAL A 238 -28.538 37.004 42.978 1.00 0.00 N +ATOM 3261 CA VAL A 238 -27.725 36.698 41.796 1.00 0.00 C +ATOM 3262 C VAL A 238 -28.253 37.474 40.598 1.00 0.00 C +ATOM 3263 O VAL A 238 -27.496 38.203 39.931 1.00 0.00 O +ATOM 3264 CB VAL A 238 -27.690 35.206 41.530 1.00 0.00 C +ATOM 3265 CG1 VAL A 238 -27.094 34.922 40.218 1.00 0.00 C +ATOM 3266 CG2 VAL A 238 -26.900 34.502 42.609 1.00 0.00 C +ATOM 3267 H VAL A 238 -28.922 36.322 43.334 1.00 0.00 H +ATOM 3268 HA VAL A 238 -26.810 36.975 41.959 1.00 0.00 H +ATOM 3269 HB VAL A 238 -28.603 34.878 41.534 1.00 0.00 H +ATOM 3270 HG11 VAL A 238 -27.082 33.964 40.069 1.00 0.00 H +ATOM 3271 HG12 VAL A 238 -27.619 35.350 39.524 1.00 0.00 H +ATOM 3272 HG13 VAL A 238 -26.187 35.264 40.194 1.00 0.00 H +ATOM 3273 HG21 VAL A 238 -26.884 33.549 42.429 1.00 0.00 H +ATOM 3274 HG22 VAL A 238 -25.992 34.844 42.621 1.00 0.00 H +ATOM 3275 HG23 VAL A 238 -27.316 34.661 43.471 1.00 0.00 H +ATOM 3276 N MET A 239 -29.551 37.427 40.369 1.00 0.00 N +ATOM 3277 CA MET A 239 -30.104 38.108 39.157 1.00 0.00 C +ATOM 3278 C MET A 239 -30.020 39.632 39.214 1.00 0.00 C +ATOM 3279 O MET A 239 -29.543 40.276 38.250 1.00 0.00 O +ATOM 3280 CB MET A 239 -31.518 37.632 38.842 1.00 0.00 C +ATOM 3281 CG MET A 239 -31.595 36.113 38.484 1.00 0.00 C +ATOM 3282 SD MET A 239 -30.601 35.495 37.033 1.00 0.00 S +ATOM 3283 CE MET A 239 -30.849 36.812 35.829 1.00 0.00 C +ATOM 3284 H MET A 239 -30.128 37.029 40.867 1.00 0.00 H +ATOM 3285 HA MET A 239 -29.528 37.844 38.423 1.00 0.00 H +ATOM 3286 HB2 MET A 239 -32.089 37.807 39.606 1.00 0.00 H +ATOM 3287 HB3 MET A 239 -31.869 38.150 38.101 1.00 0.00 H +ATOM 3288 HG2 MET A 239 -31.320 35.610 39.267 1.00 0.00 H +ATOM 3289 HG3 MET A 239 -32.526 35.895 38.319 1.00 0.00 H +ATOM 3290 HE1 MET A 239 -30.369 36.599 35.013 1.00 0.00 H +ATOM 3291 HE2 MET A 239 -31.795 36.898 35.634 1.00 0.00 H +ATOM 3292 HE3 MET A 239 -30.516 37.648 36.191 1.00 0.00 H +ATOM 3293 N GLU A 240 -30.297 40.195 40.387 1.00 0.00 N +ATOM 3294 CA GLU A 240 -30.179 41.631 40.630 1.00 0.00 C +ATOM 3295 C GLU A 240 -28.786 42.154 40.474 1.00 0.00 C +ATOM 3296 O GLU A 240 -28.571 43.167 39.840 1.00 0.00 O +ATOM 3297 CB GLU A 240 -30.663 41.960 42.031 1.00 0.00 C +ATOM 3298 CG GLU A 240 -30.578 43.422 42.361 1.00 0.00 C +ATOM 3299 CD GLU A 240 -31.559 44.250 41.550 1.00 0.00 C +ATOM 3300 OE1 GLU A 240 -32.698 43.765 41.308 1.00 0.00 O +ATOM 3301 OE2 GLU A 240 -31.157 45.343 41.070 1.00 0.00 O +ATOM 3302 H GLU A 240 -30.562 39.749 41.073 1.00 0.00 H +ATOM 3303 HA GLU A 240 -30.728 42.061 39.956 1.00 0.00 H +ATOM 3304 HB2 GLU A 240 -31.583 41.666 42.126 1.00 0.00 H +ATOM 3305 HB3 GLU A 240 -30.137 41.459 42.674 1.00 0.00 H +ATOM 3306 HG2 GLU A 240 -30.754 43.549 43.306 1.00 0.00 H +ATOM 3307 HG3 GLU A 240 -29.676 43.738 42.195 1.00 0.00 H +ATOM 3308 N THR A 241 -27.826 41.465 41.086 1.00 0.00 N +ATOM 3309 CA THR A 241 -26.472 41.876 41.046 1.00 0.00 C +ATOM 3310 C THR A 241 -25.948 41.862 39.580 1.00 0.00 C +ATOM 3311 O THR A 241 -25.197 42.730 39.207 1.00 0.00 O +ATOM 3312 CB THR A 241 -25.596 40.970 41.925 1.00 0.00 C +ATOM 3313 OG1 THR A 241 -26.054 41.008 43.299 1.00 0.00 O +ATOM 3314 CG2 THR A 241 -24.190 41.399 41.853 1.00 0.00 C +ATOM 3315 H THR A 241 -27.964 40.744 41.534 1.00 0.00 H +ATOM 3316 HA THR A 241 -26.421 42.780 41.393 1.00 0.00 H +ATOM 3317 HB THR A 241 -25.665 40.060 41.597 1.00 0.00 H +ATOM 3318 HG1 THR A 241 -26.001 40.239 43.633 1.00 0.00 H +ATOM 3319 HG21 THR A 241 -23.646 40.821 42.411 1.00 0.00 H +ATOM 3320 HG22 THR A 241 -23.882 41.345 40.935 1.00 0.00 H +ATOM 3321 HG23 THR A 241 -24.114 42.314 42.166 1.00 0.00 H +ATOM 3322 N MET A 242 -26.411 40.894 38.761 1.00 0.00 N +ATOM 3323 CA MET A 242 -25.969 40.741 37.336 1.00 0.00 C +ATOM 3324 C MET A 242 -26.676 41.608 36.307 1.00 0.00 C +ATOM 3325 O MET A 242 -26.437 41.446 35.093 1.00 0.00 O +ATOM 3326 CB MET A 242 -26.150 39.271 36.868 1.00 0.00 C +ATOM 3327 CG MET A 242 -25.141 38.328 37.406 1.00 0.00 C +ATOM 3328 SD MET A 242 -25.556 36.603 36.998 1.00 0.00 S +ATOM 3329 CE MET A 242 -25.312 36.603 35.233 1.00 0.00 C +ATOM 3330 H MET A 242 -26.988 40.306 39.008 1.00 0.00 H +ATOM 3331 HA MET A 242 -25.044 41.030 37.366 1.00 0.00 H +ATOM 3332 HB2 MET A 242 -27.033 38.966 37.129 1.00 0.00 H +ATOM 3333 HB3 MET A 242 -26.116 39.245 35.899 1.00 0.00 H +ATOM 3334 HG2 MET A 242 -24.268 38.546 37.045 1.00 0.00 H +ATOM 3335 HG3 MET A 242 -25.083 38.429 38.369 1.00 0.00 H +ATOM 3336 HE1 MET A 242 -25.504 35.720 34.880 1.00 0.00 H +ATOM 3337 HE2 MET A 242 -25.906 37.251 34.824 1.00 0.00 H +ATOM 3338 HE3 MET A 242 -24.392 36.837 35.033 1.00 0.00 H +ATOM 3339 N LYS A 243 -27.721 42.298 36.728 1.00 0.00 N +ATOM 3340 CA LYS A 243 -28.599 43.000 35.772 1.00 0.00 C +ATOM 3341 C LYS A 243 -27.772 43.905 34.852 1.00 0.00 C +ATOM 3342 O LYS A 243 -26.751 44.477 35.259 1.00 0.00 O +ATOM 3343 CB LYS A 243 -29.662 43.844 36.508 1.00 0.00 C +ATOM 3344 CG LYS A 243 -30.971 43.120 36.722 1.00 0.00 C +ATOM 3345 CD LYS A 243 -31.988 44.014 37.454 1.00 0.00 C +ATOM 3346 CE LYS A 243 -32.780 44.885 36.490 1.00 0.00 C +ATOM 3347 NZ LYS A 243 -33.364 44.102 35.356 1.00 0.00 N +ATOM 3348 H LYS A 243 -27.948 42.380 37.553 1.00 0.00 H +ATOM 3349 HA LYS A 243 -29.052 42.328 35.239 1.00 0.00 H +ATOM 3350 HB2 LYS A 243 -29.308 44.116 37.369 1.00 0.00 H +ATOM 3351 HB3 LYS A 243 -29.829 44.654 36.001 1.00 0.00 H +ATOM 3352 HG2 LYS A 243 -31.335 42.845 35.866 1.00 0.00 H +ATOM 3353 HG3 LYS A 243 -30.817 42.313 37.237 1.00 0.00 H +ATOM 3354 HD2 LYS A 243 -32.599 43.458 37.963 1.00 0.00 H +ATOM 3355 HD3 LYS A 243 -31.522 44.579 38.090 1.00 0.00 H +ATOM 3356 HE2 LYS A 243 -33.494 45.330 36.973 1.00 0.00 H +ATOM 3357 HE3 LYS A 243 -32.202 45.579 36.136 1.00 0.00 H +ATOM 3358 HZ1 LYS A 243 -33.943 44.611 34.911 1.00 0.00 H +ATOM 3359 HZ2 LYS A 243 -32.713 43.844 34.807 1.00 0.00 H +ATOM 3360 HZ3 LYS A 243 -33.784 43.385 35.675 1.00 0.00 H +ATOM 3361 N THR A 244 -28.113 43.866 33.589 1.00 0.00 N +ATOM 3362 CA THR A 244 -27.422 44.661 32.575 1.00 0.00 C +ATOM 3363 C THR A 244 -28.348 45.781 32.049 1.00 0.00 C +ATOM 3364 O THR A 244 -27.881 46.720 31.368 1.00 0.00 O +ATOM 3365 CB THR A 244 -26.853 43.753 31.423 1.00 0.00 C +ATOM 3366 OG1 THR A 244 -25.941 44.523 30.608 1.00 0.00 O +ATOM 3367 CG2 THR A 244 -27.991 43.184 30.556 1.00 0.00 C +ATOM 3368 H THR A 244 -28.752 43.380 33.281 1.00 0.00 H +ATOM 3369 HA THR A 244 -26.654 45.089 32.985 1.00 0.00 H +ATOM 3370 HB THR A 244 -26.379 43.006 31.821 1.00 0.00 H +ATOM 3371 HG1 THR A 244 -26.248 45.297 30.499 1.00 0.00 H +ATOM 3372 HG21 THR A 244 -27.617 42.629 29.854 1.00 0.00 H +ATOM 3373 HG22 THR A 244 -28.583 42.650 31.109 1.00 0.00 H +ATOM 3374 HG23 THR A 244 -28.491 43.914 30.158 1.00 0.00 H +ATOM 3375 N HIS A 245 -29.627 45.732 32.446 1.00 0.00 N +ATOM 3376 CA HIS A 245 -30.646 46.717 32.042 1.00 0.00 C +ATOM 3377 C HIS A 245 -31.383 47.300 33.274 1.00 0.00 C +ATOM 3378 O HIS A 245 -31.103 46.917 34.416 1.00 0.00 O +ATOM 3379 CB HIS A 245 -31.705 46.063 31.121 1.00 0.00 C +ATOM 3380 CG HIS A 245 -31.139 45.475 29.870 1.00 0.00 C +ATOM 3381 ND1 HIS A 245 -30.637 46.247 28.849 1.00 0.00 N +ATOM 3382 CD2 HIS A 245 -31.022 44.185 29.463 1.00 0.00 C +ATOM 3383 CE1 HIS A 245 -30.221 45.456 27.872 1.00 0.00 C +ATOM 3384 NE2 HIS A 245 -30.400 44.200 28.245 1.00 0.00 N +ATOM 3385 H HIS A 245 -29.932 45.117 32.965 1.00 0.00 H +ATOM 3386 HA HIS A 245 -30.181 47.426 31.571 1.00 0.00 H +ATOM 3387 HB2 HIS A 245 -32.165 45.367 31.616 1.00 0.00 H +ATOM 3388 HB3 HIS A 245 -32.369 46.729 30.883 1.00 0.00 H +ATOM 3389 HD1 HIS A 245 -30.599 47.106 28.845 1.00 0.00 H +ATOM 3390 HD2 HIS A 245 -31.311 43.432 29.926 1.00 0.00 H +ATOM 3391 HE1 HIS A 245 -29.863 45.736 27.061 1.00 0.00 H +ATOM 3392 HE2 HIS A 245 -30.164 43.506 27.795 1.00 0.00 H +ATOM 3393 N ARG A 246 -32.463 48.031 33.010 1.00 0.00 N +ATOM 3394 CA ARG A 246 -33.284 48.624 34.087 1.00 0.00 C +ATOM 3395 C ARG A 246 -33.937 47.495 34.915 1.00 0.00 C +ATOM 3396 O ARG A 246 -34.305 47.693 36.078 1.00 0.00 O +ATOM 3397 CB ARG A 246 -34.385 49.521 33.501 1.00 0.00 C +ATOM 3398 CG ARG A 246 -35.668 48.761 33.227 1.00 0.00 C +ATOM 3399 CD ARG A 246 -36.718 49.587 32.509 1.00 0.00 C +ATOM 3400 NE ARG A 246 -36.246 50.921 32.198 1.00 0.00 N +ATOM 3401 CZ ARG A 246 -37.009 52.000 32.236 1.00 0.00 C +ATOM 3402 NH1 ARG A 246 -38.308 51.880 32.501 1.00 0.00 N +ATOM 3403 NH2 ARG A 246 -36.488 53.203 31.945 1.00 0.00 N +ATOM 3404 OXT ARG A 246 -34.131 46.370 34.411 1.00 0.00 O +ATOM 3405 H ARG A 246 -32.745 48.200 32.215 1.00 0.00 H +ATOM 3406 HA ARG A 246 -32.709 49.164 34.652 1.00 0.00 H +ATOM 3407 HB2 ARG A 246 -34.568 50.248 34.117 1.00 0.00 H +ATOM 3408 HB3 ARG A 246 -34.067 49.921 32.677 1.00 0.00 H +ATOM 3409 HG2 ARG A 246 -35.464 47.977 32.694 1.00 0.00 H +ATOM 3410 HG3 ARG A 246 -36.034 48.445 34.068 1.00 0.00 H +ATOM 3411 HD2 ARG A 246 -36.976 49.137 31.689 1.00 0.00 H +ATOM 3412 HD3 ARG A 246 -37.513 49.648 33.061 1.00 0.00 H +ATOM 3413 HE ARG A 246 -35.421 51.017 31.976 1.00 0.00 H +ATOM 3414 HH11 ARG A 246 -38.647 51.103 32.647 1.00 0.00 H +ATOM 3415 HH12 ARG A 246 -38.808 52.579 32.527 1.00 0.00 H +ATOM 3416 HH21 ARG A 246 -35.657 53.272 31.734 1.00 0.00 H +ATOM 3417 HH22 ARG A 246 -36.985 53.904 31.970 1.00 0.00 H +TER 3418 ARG A 246 +END diff --git a/examples/6moa_ligand.sdf b/examples/6moa_ligand.sdf new file mode 100644 index 0000000000000000000000000000000000000000..564101a33be6554bb2aae153d98e8c3f65f71046 --- /dev/null +++ b/examples/6moa_ligand.sdf @@ -0,0 +1,71 @@ + + RDKit 3D + + 30 35 0 0 0 0 0 0 0 0999 V2000 + 6.2968 58.1936 -6.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1035 58.8201 -6.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7958 58.4707 -6.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7073 59.0722 -5.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9189 60.0304 -4.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2268 60.3805 -4.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3090 59.7770 -5.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6607 60.1383 -4.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3183 61.1933 -5.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5883 61.5725 -5.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2881 60.8940 -4.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6560 59.8464 -3.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3711 59.4625 -3.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0027 58.4275 -3.0563 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0627 58.1502 -2.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0581 59.0122 -2.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1493 57.0716 -1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5766 56.5796 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8832 57.3389 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2291 62.6963 -5.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7347 63.8265 -5.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2222 64.5824 -6.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0372 63.9781 -7.2947 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4349 62.8237 -7.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0345 61.8184 -8.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6965 64.0557 -3.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4459 61.3389 -3.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3642 61.9433 -2.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0968 61.5645 -3.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8948 60.6282 -4.3295 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 10 20 1 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 24 25 1 0 + 21 26 1 0 + 6 27 1 0 + 27 28 2 0 + 28 29 1 0 + 29 30 2 0 + 7 2 1 0 + 30 5 1 0 + 13 8 1 0 + 16 12 1 0 + 19 17 1 0 + 24 20 2 0 +M END +$$$$ diff --git a/examples/6moa_protein_processed.pdb b/examples/6moa_protein_processed.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c52a2b17061b2155c594cf3da395626e749e2ecb --- /dev/null +++ b/examples/6moa_protein_processed.pdb @@ -0,0 +1,1771 @@ +ATOM 1 N LEU A 346 28.656 78.954 15.921 1.00 0.00 N +ATOM 2 CA LEU A 346 28.142 78.158 14.813 1.00 0.00 C +ATOM 3 C LEU A 346 27.849 76.718 15.226 1.00 0.00 C +ATOM 4 O LEU A 346 27.064 76.041 14.574 1.00 0.00 O +ATOM 5 CB LEU A 346 29.094 78.187 13.618 1.00 0.00 C +ATOM 6 HA LEU A 346 27.302 78.564 14.547 1.00 0.00 H +ATOM 7 N SER A 347 28.488 76.234 16.295 1.00 0.00 N +ATOM 8 CA SER A 347 27.996 75.008 16.913 1.00 0.00 C +ATOM 9 C SER A 347 26.542 75.184 17.328 1.00 0.00 C +ATOM 10 O SER A 347 25.701 74.305 17.094 1.00 0.00 O +ATOM 11 CB SER A 347 28.862 74.643 18.119 1.00 0.00 C +ATOM 12 OG SER A 347 28.390 73.465 18.749 1.00 0.00 O +ATOM 13 H SER A 347 29.181 76.586 16.663 1.00 0.00 H +ATOM 14 HA SER A 347 28.048 74.284 16.270 1.00 0.00 H +ATOM 15 HB2 SER A 347 29.780 74.515 17.834 1.00 0.00 H +ATOM 16 HB3 SER A 347 28.861 75.376 18.755 1.00 0.00 H +ATOM 17 HG SER A 347 27.859 73.065 18.235 1.00 0.00 H +ATOM 18 N GLU A 348 26.227 76.344 17.902 1.00 0.00 N +ATOM 19 CA GLU A 348 24.864 76.672 18.295 1.00 0.00 C +ATOM 20 C GLU A 348 23.935 76.750 17.086 1.00 0.00 C +ATOM 21 O GLU A 348 22.791 76.271 17.133 1.00 0.00 O +ATOM 22 CB GLU A 348 24.900 77.988 19.075 1.00 0.00 C +ATOM 23 CG GLU A 348 23.644 78.795 19.109 1.00 0.00 C +ATOM 24 CD GLU A 348 23.710 79.901 20.153 1.00 0.00 C +ATOM 25 OE1 GLU A 348 24.824 80.415 20.400 1.00 0.00 O +ATOM 26 OE2 GLU A 348 22.660 80.248 20.730 1.00 0.00 O +ATOM 27 H GLU A 348 26.800 76.962 18.073 1.00 0.00 H +ATOM 28 HA GLU A 348 24.505 75.970 18.860 1.00 0.00 H +ATOM 29 HB2 GLU A 348 25.154 77.789 19.990 1.00 0.00 H +ATOM 30 HB3 GLU A 348 25.603 78.541 18.699 1.00 0.00 H +ATOM 31 HG2 GLU A 348 23.486 79.185 18.235 1.00 0.00 H +ATOM 32 HG3 GLU A 348 22.891 78.214 19.301 1.00 0.00 H +ATOM 33 N GLN A 349 24.401 77.351 15.989 1.00 0.00 N +ATOM 34 CA GLN A 349 23.572 77.389 14.790 1.00 0.00 C +ATOM 35 C GLN A 349 23.357 75.991 14.222 1.00 0.00 C +ATOM 36 O GLN A 349 22.259 75.665 13.760 1.00 0.00 O +ATOM 37 CB GLN A 349 24.173 78.337 13.753 1.00 0.00 C +ATOM 38 CG GLN A 349 24.121 79.794 14.192 1.00 0.00 C +ATOM 39 CD GLN A 349 24.408 80.763 13.067 1.00 0.00 C +ATOM 40 OE1 GLN A 349 25.063 80.422 12.080 1.00 0.00 O +ATOM 41 NE2 GLN A 349 23.912 81.988 13.208 1.00 0.00 N +ATOM 42 H GLN A 349 25.170 77.731 15.921 1.00 0.00 H +ATOM 43 HA GLN A 349 22.698 77.733 15.034 1.00 0.00 H +ATOM 44 HB2 GLN A 349 25.095 78.086 13.586 1.00 0.00 H +ATOM 45 HB3 GLN A 349 23.696 78.238 12.914 1.00 0.00 H +ATOM 46 HG2 GLN A 349 23.244 79.984 14.560 1.00 0.00 H +ATOM 47 HG3 GLN A 349 24.764 79.935 14.905 1.00 0.00 H +ATOM 48 HE21 GLN A 349 23.459 82.190 13.911 1.00 0.00 H +ATOM 49 HE22 GLN A 349 24.044 82.578 12.596 1.00 0.00 H +ATOM 50 N LEU A 350 24.381 75.142 14.256 1.00 0.00 N +ATOM 51 CA LEU A 350 24.193 73.775 13.786 1.00 0.00 C +ATOM 52 C LEU A 350 23.225 72.994 14.669 1.00 0.00 C +ATOM 53 O LEU A 350 22.481 72.154 14.160 1.00 0.00 O +ATOM 54 CB LEU A 350 25.535 73.054 13.663 1.00 0.00 C +ATOM 55 CG LEU A 350 26.387 73.470 12.462 1.00 0.00 C +ATOM 56 CD1 LEU A 350 27.746 72.789 12.519 1.00 0.00 C +ATOM 57 CD2 LEU A 350 25.677 73.132 11.164 1.00 0.00 C +ATOM 58 H LEU A 350 25.171 75.331 14.539 1.00 0.00 H +ATOM 59 HA LEU A 350 23.793 73.824 12.904 1.00 0.00 H +ATOM 60 HB2 LEU A 350 26.045 73.209 14.473 1.00 0.00 H +ATOM 61 HB3 LEU A 350 25.370 72.100 13.610 1.00 0.00 H +ATOM 62 HG LEU A 350 26.521 74.430 12.496 1.00 0.00 H +ATOM 63 HD11 LEU A 350 28.276 73.060 11.753 1.00 0.00 H +ATOM 64 HD12 LEU A 350 28.203 73.045 13.335 1.00 0.00 H +ATOM 65 HD13 LEU A 350 27.627 71.826 12.505 1.00 0.00 H +ATOM 66 HD21 LEU A 350 26.229 73.401 10.413 1.00 0.00 H +ATOM 67 HD22 LEU A 350 25.518 72.176 11.121 1.00 0.00 H +ATOM 68 HD23 LEU A 350 24.829 73.602 11.127 1.00 0.00 H +ATOM 69 N LYS A 351 23.202 73.264 15.980 1.00 0.00 N +ATOM 70 CA LYS A 351 22.191 72.649 16.836 1.00 0.00 C +ATOM 71 C LYS A 351 20.794 73.094 16.438 1.00 0.00 C +ATOM 72 O LYS A 351 19.857 72.290 16.439 1.00 0.00 O +ATOM 73 CB LYS A 351 22.438 73.007 18.300 1.00 0.00 C +ATOM 74 CG LYS A 351 23.745 72.514 18.858 1.00 0.00 C +ATOM 75 CD LYS A 351 23.626 71.095 19.311 1.00 0.00 C +ATOM 76 CE LYS A 351 24.773 70.743 20.236 1.00 0.00 C +ATOM 77 NZ LYS A 351 24.578 69.391 20.791 1.00 0.00 N +ATOM 78 H LYS A 351 23.752 73.789 16.382 1.00 0.00 H +ATOM 79 HA LYS A 351 22.257 71.688 16.724 1.00 0.00 H +ATOM 80 HB2 LYS A 351 22.404 73.972 18.394 1.00 0.00 H +ATOM 81 HB3 LYS A 351 21.715 72.644 18.835 1.00 0.00 H +ATOM 82 HG2 LYS A 351 24.438 72.585 18.183 1.00 0.00 H +ATOM 83 HG3 LYS A 351 24.016 73.074 19.602 1.00 0.00 H +ATOM 84 HD2 LYS A 351 22.781 70.964 19.769 1.00 0.00 H +ATOM 85 HD3 LYS A 351 23.627 70.502 18.543 1.00 0.00 H +ATOM 86 HE2 LYS A 351 25.613 70.784 19.752 1.00 0.00 H +ATOM 87 HE3 LYS A 351 24.828 71.391 20.956 1.00 0.00 H +ATOM 88 HZ1 LYS A 351 25.079 69.294 21.520 1.00 0.00 H +ATOM 89 HZ2 LYS A 351 23.721 69.278 21.003 1.00 0.00 H +ATOM 90 HZ3 LYS A 351 24.816 68.784 20.185 1.00 0.00 H +ATOM 91 N HIS A 352 20.623 74.381 16.118 1.00 0.00 N +ATOM 92 CA HIS A 352 19.324 74.831 15.632 1.00 0.00 C +ATOM 93 C HIS A 352 18.945 74.106 14.346 1.00 0.00 C +ATOM 94 O HIS A 352 17.804 73.660 14.185 1.00 0.00 O +ATOM 95 CB HIS A 352 19.334 76.343 15.413 1.00 0.00 C +ATOM 96 CG HIS A 352 18.014 76.895 14.970 1.00 0.00 C +ATOM 97 ND1 HIS A 352 16.918 76.966 15.805 1.00 0.00 N +ATOM 98 CD2 HIS A 352 17.616 77.398 13.779 1.00 0.00 C +ATOM 99 CE1 HIS A 352 15.904 77.499 15.145 1.00 0.00 C +ATOM 100 NE2 HIS A 352 16.302 77.769 13.916 1.00 0.00 N +ATOM 101 H HIS A 352 21.228 74.989 16.174 1.00 0.00 H +ATOM 102 HA HIS A 352 18.657 74.620 16.304 1.00 0.00 H +ATOM 103 HB2 HIS A 352 19.598 76.780 16.238 1.00 0.00 H +ATOM 104 HB3 HIS A 352 20.006 76.561 14.749 1.00 0.00 H +ATOM 105 HD1 HIS A 352 16.898 76.705 16.624 1.00 0.00 H +ATOM 106 HD2 HIS A 352 18.135 77.477 13.012 1.00 0.00 H +ATOM 107 HE1 HIS A 352 15.054 77.657 15.489 1.00 0.00 H +ATOM 108 HE2 HIS A 352 15.816 78.121 13.300 1.00 0.00 H +ATOM 109 N CYS A 353 19.906 73.943 13.434 1.00 0.00 N +ATOM 110 CA CYS A 353 19.647 73.187 12.214 1.00 0.00 C +ATOM 111 C CYS A 353 19.251 71.756 12.524 1.00 0.00 C +ATOM 112 O CYS A 353 18.325 71.215 11.908 1.00 0.00 O +ATOM 113 CB CYS A 353 20.889 73.204 11.329 1.00 0.00 C +ATOM 114 SG CYS A 353 21.280 74.813 10.624 1.00 0.00 S +ATOM 115 H CYS A 353 20.703 74.258 13.503 1.00 0.00 H +ATOM 116 HA CYS A 353 18.907 73.606 11.748 1.00 0.00 H +ATOM 117 HB2 CYS A 353 21.648 72.899 11.850 1.00 0.00 H +ATOM 118 HB3 CYS A 353 20.767 72.568 10.607 1.00 0.00 H +ATOM 119 HG CYS A 353 21.022 74.810 9.452 1.00 0.00 H +ATOM 120 N ASN A 354 19.960 71.113 13.450 1.00 0.00 N +ATOM 121 CA ASN A 354 19.589 69.756 13.835 1.00 0.00 C +ATOM 122 C ASN A 354 18.182 69.708 14.416 1.00 0.00 C +ATOM 123 O ASN A 354 17.438 68.751 14.173 1.00 0.00 O +ATOM 124 CB ASN A 354 20.598 69.191 14.824 1.00 0.00 C +ATOM 125 CG ASN A 354 20.494 67.696 14.942 1.00 0.00 C +ATOM 126 OD1 ASN A 354 20.468 66.991 13.933 1.00 0.00 O +ATOM 127 ND2 ASN A 354 20.394 67.202 16.169 1.00 0.00 N +ATOM 128 H ASN A 354 20.644 71.437 13.859 1.00 0.00 H +ATOM 129 HA ASN A 354 19.596 69.207 13.036 1.00 0.00 H +ATOM 130 HB2 ASN A 354 21.495 69.431 14.543 1.00 0.00 H +ATOM 131 HB3 ASN A 354 20.457 69.594 15.695 1.00 0.00 H +ATOM 132 HD21 ASN A 354 20.307 66.354 16.285 1.00 0.00 H +ATOM 133 HD22 ASN A 354 20.417 67.729 16.848 1.00 0.00 H +ATOM 134 N GLY A 355 17.802 70.721 15.194 1.00 0.00 N +ATOM 135 CA GLY A 355 16.440 70.773 15.708 1.00 0.00 C +ATOM 136 C GLY A 355 15.413 70.837 14.597 1.00 0.00 C +ATOM 137 O GLY A 355 14.410 70.112 14.610 1.00 0.00 O +ATOM 138 H GLY A 355 18.308 71.375 15.431 1.00 0.00 H +ATOM 139 HA2 GLY A 355 16.273 69.991 16.257 1.00 0.00 H +ATOM 140 HA3 GLY A 355 16.342 71.548 16.282 1.00 0.00 H +ATOM 141 N ILE A 356 15.659 71.703 13.613 1.00 0.00 N +ATOM 142 CA ILE A 356 14.793 71.782 12.439 1.00 0.00 C +ATOM 143 C ILE A 356 14.686 70.424 11.765 1.00 0.00 C +ATOM 144 O ILE A 356 13.590 69.966 11.423 1.00 0.00 O +ATOM 145 CB ILE A 356 15.321 72.838 11.455 1.00 0.00 C +ATOM 146 CG1 ILE A 356 15.235 74.240 12.060 1.00 0.00 C +ATOM 147 CG2 ILE A 356 14.569 72.745 10.126 1.00 0.00 C +ATOM 148 CD1 ILE A 356 15.987 75.291 11.261 1.00 0.00 C +ATOM 149 H ILE A 356 16.321 72.252 13.607 1.00 0.00 H +ATOM 150 HA ILE A 356 13.906 72.049 12.726 1.00 0.00 H +ATOM 151 HB ILE A 356 16.258 72.660 11.279 1.00 0.00 H +ATOM 152 HG12 ILE A 356 14.303 74.500 12.126 1.00 0.00 H +ATOM 153 HG13 ILE A 356 15.588 74.217 12.963 1.00 0.00 H +ATOM 154 HG21 ILE A 356 14.910 73.415 9.513 1.00 0.00 H +ATOM 155 HG22 ILE A 356 14.696 71.863 9.743 1.00 0.00 H +ATOM 156 HG23 ILE A 356 13.623 72.898 10.278 1.00 0.00 H +ATOM 157 HD11 ILE A 356 15.895 76.154 11.694 1.00 0.00 H +ATOM 158 HD12 ILE A 356 16.926 75.052 11.214 1.00 0.00 H +ATOM 159 HD13 ILE A 356 15.621 75.339 10.364 1.00 0.00 H +ATOM 160 N LEU A 357 15.830 69.783 11.527 1.00 0.00 N +ATOM 161 CA LEU A 357 15.832 68.492 10.857 1.00 0.00 C +ATOM 162 C LEU A 357 14.998 67.475 11.624 1.00 0.00 C +ATOM 163 O LEU A 357 14.191 66.748 11.036 1.00 0.00 O +ATOM 164 CB LEU A 357 17.271 68.013 10.723 1.00 0.00 C +ATOM 165 CG LEU A 357 17.441 66.633 10.104 1.00 0.00 C +ATOM 166 CD1 LEU A 357 16.866 66.582 8.700 1.00 0.00 C +ATOM 167 CD2 LEU A 357 18.912 66.272 10.095 1.00 0.00 C +ATOM 168 H LEU A 357 16.608 70.079 11.745 1.00 0.00 H +ATOM 169 HA LEU A 357 15.435 68.587 9.977 1.00 0.00 H +ATOM 170 HB2 LEU A 357 17.762 68.655 10.186 1.00 0.00 H +ATOM 171 HB3 LEU A 357 17.679 68.009 11.603 1.00 0.00 H +ATOM 172 HG LEU A 357 16.952 65.987 10.637 1.00 0.00 H +ATOM 173 HD11 LEU A 357 16.989 65.693 8.332 1.00 0.00 H +ATOM 174 HD12 LEU A 357 15.919 66.791 8.730 1.00 0.00 H +ATOM 175 HD13 LEU A 357 17.322 67.229 8.140 1.00 0.00 H +ATOM 176 HD21 LEU A 357 19.027 65.393 9.701 1.00 0.00 H +ATOM 177 HD22 LEU A 357 19.403 66.926 9.573 1.00 0.00 H +ATOM 178 HD23 LEU A 357 19.249 66.265 11.004 1.00 0.00 H +ATOM 179 N LYS A 358 15.195 67.402 12.942 1.00 0.00 N +ATOM 180 CA LYS A 358 14.364 66.531 13.760 1.00 0.00 C +ATOM 181 C LYS A 358 12.888 66.858 13.580 1.00 0.00 C +ATOM 182 O LYS A 358 12.061 65.955 13.413 1.00 0.00 O +ATOM 183 CB LYS A 358 14.769 66.656 15.230 1.00 0.00 C +ATOM 184 CG LYS A 358 16.129 66.072 15.550 1.00 0.00 C +ATOM 185 CD LYS A 358 16.074 64.553 15.576 1.00 0.00 C +ATOM 186 CE LYS A 358 17.457 63.956 15.800 1.00 0.00 C +ATOM 187 NZ LYS A 358 17.436 62.469 15.691 1.00 0.00 N +ATOM 188 H LYS A 358 15.795 67.843 13.372 1.00 0.00 H +ATOM 189 HA LYS A 358 14.501 65.615 13.473 1.00 0.00 H +ATOM 190 HB2 LYS A 358 14.764 67.594 15.478 1.00 0.00 H +ATOM 191 HB3 LYS A 358 14.101 66.214 15.778 1.00 0.00 H +ATOM 192 HG2 LYS A 358 16.775 66.365 14.888 1.00 0.00 H +ATOM 193 HG3 LYS A 358 16.433 66.403 16.409 1.00 0.00 H +ATOM 194 HD2 LYS A 358 15.475 64.260 16.280 1.00 0.00 H +ATOM 195 HD3 LYS A 358 15.709 64.226 14.739 1.00 0.00 H +ATOM 196 HE2 LYS A 358 18.077 64.320 15.149 1.00 0.00 H +ATOM 197 HE3 LYS A 358 17.783 64.213 16.677 1.00 0.00 H +ATOM 198 HZ1 LYS A 358 18.109 62.199 15.175 1.00 0.00 H +ATOM 199 HZ2 LYS A 358 17.521 62.111 16.501 1.00 0.00 H +ATOM 200 HZ3 LYS A 358 16.665 62.208 15.331 1.00 0.00 H +ATOM 201 N GLU A 359 12.538 68.144 13.576 1.00 0.00 N +ATOM 202 CA GLU A 359 11.142 68.507 13.362 1.00 0.00 C +ATOM 203 C GLU A 359 10.641 68.046 11.997 1.00 0.00 C +ATOM 204 O GLU A 359 9.537 67.499 11.888 1.00 0.00 O +ATOM 205 CB GLU A 359 10.921 70.006 13.570 1.00 0.00 C +ATOM 206 CG GLU A 359 9.488 70.384 13.231 1.00 0.00 C +ATOM 207 CD GLU A 359 9.063 71.779 13.630 1.00 0.00 C +ATOM 208 OE1 GLU A 359 9.892 72.545 14.155 1.00 0.00 O +ATOM 209 OE2 GLU A 359 7.874 72.105 13.396 1.00 0.00 O +ATOM 210 H GLU A 359 13.078 68.803 13.692 1.00 0.00 H +ATOM 211 HA GLU A 359 10.614 68.040 14.029 1.00 0.00 H +ATOM 212 HB2 GLU A 359 11.115 70.242 14.491 1.00 0.00 H +ATOM 213 HB3 GLU A 359 11.535 70.510 13.013 1.00 0.00 H +ATOM 214 HG2 GLU A 359 9.364 70.288 12.274 1.00 0.00 H +ATOM 215 HG3 GLU A 359 8.894 69.748 13.659 1.00 0.00 H +ATOM 216 N LEU A 360 11.436 68.240 10.945 1.00 0.00 N +ATOM 217 CA LEU A 360 10.973 67.836 9.615 1.00 0.00 C +ATOM 218 C LEU A 360 10.724 66.336 9.530 1.00 0.00 C +ATOM 219 O LEU A 360 9.886 65.884 8.737 1.00 0.00 O +ATOM 220 CB LEU A 360 11.992 68.242 8.560 1.00 0.00 C +ATOM 221 CG LEU A 360 12.284 69.736 8.415 1.00 0.00 C +ATOM 222 CD1 LEU A 360 13.261 69.983 7.282 1.00 0.00 C +ATOM 223 CD2 LEU A 360 11.001 70.533 8.197 1.00 0.00 C +ATOM 224 H LEU A 360 12.220 68.591 10.974 1.00 0.00 H +ATOM 225 HA LEU A 360 10.131 68.289 9.452 1.00 0.00 H +ATOM 226 HB2 LEU A 360 12.827 67.790 8.758 1.00 0.00 H +ATOM 227 HB3 LEU A 360 11.686 67.910 7.702 1.00 0.00 H +ATOM 228 HG LEU A 360 12.687 70.040 9.243 1.00 0.00 H +ATOM 229 HD11 LEU A 360 13.434 70.934 7.205 1.00 0.00 H +ATOM 230 HD12 LEU A 360 14.092 69.517 7.464 1.00 0.00 H +ATOM 231 HD13 LEU A 360 12.883 69.655 6.451 1.00 0.00 H +ATOM 232 HD21 LEU A 360 11.216 71.475 8.109 1.00 0.00 H +ATOM 233 HD22 LEU A 360 10.562 70.225 7.389 1.00 0.00 H +ATOM 234 HD23 LEU A 360 10.409 70.407 8.955 1.00 0.00 H +ATOM 235 N LEU A 361 11.448 65.555 10.324 1.00 0.00 N +ATOM 236 CA LEU A 361 11.317 64.107 10.357 1.00 0.00 C +ATOM 237 C LEU A 361 10.299 63.614 11.380 1.00 0.00 C +ATOM 238 O LEU A 361 10.080 62.399 11.472 1.00 0.00 O +ATOM 239 CB LEU A 361 12.683 63.492 10.657 1.00 0.00 C +ATOM 240 CG LEU A 361 13.690 63.584 9.514 1.00 0.00 C +ATOM 241 CD1 LEU A 361 15.107 63.281 9.998 1.00 0.00 C +ATOM 242 CD2 LEU A 361 13.281 62.629 8.416 1.00 0.00 C +ATOM 243 H LEU A 361 12.040 65.859 10.868 1.00 0.00 H +ATOM 244 HA LEU A 361 10.991 63.829 9.487 1.00 0.00 H +ATOM 245 HB2 LEU A 361 13.057 63.931 11.437 1.00 0.00 H +ATOM 246 HB3 LEU A 361 12.560 62.558 10.888 1.00 0.00 H +ATOM 247 HG LEU A 361 13.693 64.490 9.169 1.00 0.00 H +ATOM 248 HD11 LEU A 361 15.725 63.347 9.253 1.00 0.00 H +ATOM 249 HD12 LEU A 361 15.359 63.920 10.683 1.00 0.00 H +ATOM 250 HD13 LEU A 361 15.139 62.384 10.366 1.00 0.00 H +ATOM 251 HD21 LEU A 361 13.918 62.683 7.686 1.00 0.00 H +ATOM 252 HD22 LEU A 361 13.264 61.724 8.764 1.00 0.00 H +ATOM 253 HD23 LEU A 361 12.398 62.867 8.092 1.00 0.00 H +ATOM 254 N SER A 362 9.671 64.508 12.140 1.00 0.00 N +ATOM 255 CA SER A 362 8.822 64.127 13.261 1.00 0.00 C +ATOM 256 C SER A 362 7.397 63.806 12.806 1.00 0.00 C +ATOM 257 O SER A 362 6.950 64.189 11.720 1.00 0.00 O +ATOM 258 CB SER A 362 8.790 65.239 14.312 1.00 0.00 C +ATOM 259 OG SER A 362 8.055 66.357 13.850 1.00 0.00 O +ATOM 260 H SER A 362 9.727 65.357 12.017 1.00 0.00 H +ATOM 261 HA SER A 362 9.203 63.325 13.653 1.00 0.00 H +ATOM 262 HB2 SER A 362 8.393 64.903 15.130 1.00 0.00 H +ATOM 263 HB3 SER A 362 9.696 65.511 14.527 1.00 0.00 H +ATOM 264 HG SER A 362 8.413 66.659 13.153 1.00 0.00 H +ATOM 265 N LYS A 363 6.666 63.110 13.681 1.00 0.00 N +ATOM 266 CA LYS A 363 5.303 62.712 13.342 1.00 0.00 C +ATOM 267 C LYS A 363 4.430 63.917 13.020 1.00 0.00 C +ATOM 268 O LYS A 363 3.517 63.816 12.193 1.00 0.00 O +ATOM 269 CB LYS A 363 4.702 61.893 14.488 1.00 0.00 C +ATOM 270 CG LYS A 363 3.409 61.174 14.130 1.00 0.00 C +ATOM 271 H LYS A 363 6.936 62.864 14.460 1.00 0.00 H +ATOM 272 HA LYS A 363 5.336 62.162 12.543 1.00 0.00 H +ATOM 273 HB2 LYS A 363 5.354 61.237 14.780 1.00 0.00 H +ATOM 274 HB3 LYS A 363 4.535 62.482 15.240 1.00 0.00 H +ATOM 275 N LYS A 364 4.712 65.064 13.646 1.00 0.00 N +ATOM 276 CA LYS A 364 3.942 66.285 13.423 1.00 0.00 C +ATOM 277 C LYS A 364 3.742 66.588 11.939 1.00 0.00 C +ATOM 278 O LYS A 364 2.672 67.056 11.530 1.00 0.00 O +ATOM 279 CB LYS A 364 4.664 67.452 14.109 1.00 0.00 C +ATOM 280 CG LYS A 364 4.050 68.819 13.896 1.00 0.00 C +ATOM 281 CD LYS A 364 4.808 69.861 14.711 1.00 0.00 C +ATOM 282 CE LYS A 364 4.317 71.265 14.411 1.00 0.00 C +ATOM 283 NZ LYS A 364 3.839 71.978 15.628 1.00 0.00 N +ATOM 284 H LYS A 364 5.355 65.153 14.210 1.00 0.00 H +ATOM 285 HA LYS A 364 3.058 66.160 13.802 1.00 0.00 H +ATOM 286 HB2 LYS A 364 4.697 67.275 15.062 1.00 0.00 H +ATOM 287 HB3 LYS A 364 5.581 67.474 13.793 1.00 0.00 H +ATOM 288 HG2 LYS A 364 4.077 69.051 12.955 1.00 0.00 H +ATOM 289 HG3 LYS A 364 3.116 68.808 14.159 1.00 0.00 H +ATOM 290 HD2 LYS A 364 4.701 69.675 15.657 1.00 0.00 H +ATOM 291 HD3 LYS A 364 5.756 69.800 14.515 1.00 0.00 H +ATOM 292 HE2 LYS A 364 5.035 71.774 14.003 1.00 0.00 H +ATOM 293 HE3 LYS A 364 3.597 71.220 13.763 1.00 0.00 H +ATOM 294 HZ1 LYS A 364 4.025 72.845 15.557 1.00 0.00 H +ATOM 295 HZ2 LYS A 364 2.959 71.870 15.709 1.00 0.00 H +ATOM 296 HZ3 LYS A 364 4.246 71.646 16.346 1.00 0.00 H +ATOM 297 N HIS A 365 4.770 66.353 11.121 1.00 0.00 N +ATOM 298 CA HIS A 365 4.753 66.736 9.714 1.00 0.00 C +ATOM 299 C HIS A 365 4.692 65.544 8.770 1.00 0.00 C +ATOM 300 O HIS A 365 4.818 65.719 7.551 1.00 0.00 O +ATOM 301 CB HIS A 365 5.972 67.609 9.407 1.00 0.00 C +ATOM 302 CG HIS A 365 6.023 68.852 10.231 1.00 0.00 C +ATOM 303 ND1 HIS A 365 5.055 69.832 10.156 1.00 0.00 N +ATOM 304 CD2 HIS A 365 6.915 69.270 11.161 1.00 0.00 C +ATOM 305 CE1 HIS A 365 5.348 70.799 11.008 1.00 0.00 C +ATOM 306 NE2 HIS A 365 6.474 70.484 11.628 1.00 0.00 N +ATOM 307 H HIS A 365 5.497 65.966 11.370 1.00 0.00 H +ATOM 308 HA HIS A 365 3.939 67.240 9.561 1.00 0.00 H +ATOM 309 HB2 HIS A 365 6.779 67.093 9.559 1.00 0.00 H +ATOM 310 HB3 HIS A 365 5.962 67.850 8.468 1.00 0.00 H +ATOM 311 HD1 HIS A 365 4.369 69.816 9.637 1.00 0.00 H +ATOM 312 HD2 HIS A 365 7.682 68.819 11.432 1.00 0.00 H +ATOM 313 HE1 HIS A 365 4.848 71.570 11.148 1.00 0.00 H +ATOM 314 HE2 HIS A 365 6.866 70.962 12.226 1.00 0.00 H +ATOM 315 N ALA A 366 4.478 64.338 9.299 1.00 0.00 N +ATOM 316 CA ALA A 366 4.636 63.131 8.492 1.00 0.00 C +ATOM 317 C ALA A 366 3.651 63.057 7.331 1.00 0.00 C +ATOM 318 O ALA A 366 3.937 62.395 6.329 1.00 0.00 O +ATOM 319 CB ALA A 366 4.502 61.891 9.371 1.00 0.00 C +ATOM 320 H ALA A 366 4.243 64.199 10.115 1.00 0.00 H +ATOM 321 HA ALA A 366 5.525 63.168 8.105 1.00 0.00 H +ATOM 322 HB1 ALA A 366 4.608 61.095 8.827 1.00 0.00 H +ATOM 323 HB2 ALA A 366 5.186 61.906 10.058 1.00 0.00 H +ATOM 324 HB3 ALA A 366 3.626 61.883 9.788 1.00 0.00 H +ATOM 325 N ALA A 367 2.482 63.696 7.452 1.00 0.00 N +ATOM 326 CA ALA A 367 1.481 63.592 6.394 1.00 0.00 C +ATOM 327 C ALA A 367 1.989 64.152 5.075 1.00 0.00 C +ATOM 328 O ALA A 367 1.546 63.708 4.010 1.00 0.00 O +ATOM 329 CB ALA A 367 0.193 64.309 6.804 1.00 0.00 C +ATOM 330 H ALA A 367 2.256 64.183 8.124 1.00 0.00 H +ATOM 331 HA ALA A 367 1.296 62.649 6.264 1.00 0.00 H +ATOM 332 HB1 ALA A 367 -0.461 64.231 6.092 1.00 0.00 H +ATOM 333 HB2 ALA A 367 -0.159 63.905 7.612 1.00 0.00 H +ATOM 334 HB3 ALA A 367 0.382 65.246 6.968 1.00 0.00 H +ATOM 335 N TYR A 368 2.887 65.144 5.124 1.00 0.00 N +ATOM 336 CA TYR A 368 3.448 65.755 3.932 1.00 0.00 C +ATOM 337 C TYR A 368 4.959 65.624 3.821 1.00 0.00 C +ATOM 338 O TYR A 368 5.500 65.893 2.743 1.00 0.00 O +ATOM 339 CB TYR A 368 3.018 67.228 3.779 1.00 0.00 C +ATOM 340 CG TYR A 368 2.972 67.980 5.086 1.00 0.00 C +ATOM 341 CD1 TYR A 368 1.826 67.964 5.873 1.00 0.00 C +ATOM 342 CD2 TYR A 368 4.072 68.691 5.543 1.00 0.00 C +ATOM 343 CE1 TYR A 368 1.779 68.628 7.073 1.00 0.00 C +ATOM 344 CE2 TYR A 368 4.036 69.370 6.741 1.00 0.00 C +ATOM 345 CZ TYR A 368 2.887 69.326 7.508 1.00 0.00 C +ATOM 346 OH TYR A 368 2.829 69.992 8.708 1.00 0.00 O +ATOM 347 H TYR A 368 3.184 65.477 5.859 1.00 0.00 H +ATOM 348 HA TYR A 368 3.075 65.246 3.195 1.00 0.00 H +ATOM 349 HB2 TYR A 368 3.633 67.676 3.178 1.00 0.00 H +ATOM 350 HB3 TYR A 368 2.142 67.260 3.364 1.00 0.00 H +ATOM 351 HD1 TYR A 368 1.078 67.495 5.581 1.00 0.00 H +ATOM 352 HD2 TYR A 368 4.848 68.710 5.031 1.00 0.00 H +ATOM 353 HE1 TYR A 368 1.006 68.608 7.589 1.00 0.00 H +ATOM 354 HE2 TYR A 368 4.776 69.853 7.030 1.00 0.00 H +ATOM 355 HH TYR A 368 2.059 70.311 8.814 1.00 0.00 H +ATOM 356 N ALA A 369 5.660 65.202 4.874 1.00 0.00 N +ATOM 357 CA ALA A 369 7.112 65.055 4.781 1.00 0.00 C +ATOM 358 C ALA A 369 7.547 63.718 4.204 1.00 0.00 C +ATOM 359 O ALA A 369 8.690 63.599 3.739 1.00 0.00 O +ATOM 360 CB ALA A 369 7.752 65.209 6.158 1.00 0.00 C +ATOM 361 H ALA A 369 5.321 64.999 5.638 1.00 0.00 H +ATOM 362 HA ALA A 369 7.408 65.754 4.177 1.00 0.00 H +ATOM 363 HB1 ALA A 369 8.714 65.109 6.081 1.00 0.00 H +ATOM 364 HB2 ALA A 369 7.546 66.087 6.514 1.00 0.00 H +ATOM 365 HB3 ALA A 369 7.404 64.528 6.755 1.00 0.00 H +ATOM 366 N TRP A 370 6.675 62.708 4.227 1.00 0.00 N +ATOM 367 CA TRP A 370 7.119 61.351 3.918 1.00 0.00 C +ATOM 368 C TRP A 370 7.784 61.180 2.553 1.00 0.00 C +ATOM 369 O TRP A 370 8.716 60.363 2.467 1.00 0.00 O +ATOM 370 CB TRP A 370 6.003 60.322 4.169 1.00 0.00 C +ATOM 371 CG TRP A 370 4.859 60.434 3.223 1.00 0.00 C +ATOM 372 CD1 TRP A 370 3.679 61.077 3.449 1.00 0.00 C +ATOM 373 CD2 TRP A 370 4.780 59.900 1.892 1.00 0.00 C +ATOM 374 NE1 TRP A 370 2.871 60.979 2.346 1.00 0.00 N +ATOM 375 CE2 TRP A 370 3.526 60.277 1.369 1.00 0.00 C +ATOM 376 CE3 TRP A 370 5.651 59.158 1.086 1.00 0.00 C +ATOM 377 CZ2 TRP A 370 3.112 59.917 0.086 1.00 0.00 C +ATOM 378 CZ3 TRP A 370 5.240 58.812 -0.193 1.00 0.00 C +ATOM 379 CH2 TRP A 370 3.984 59.186 -0.675 1.00 0.00 C +ATOM 380 H TRP A 370 5.839 62.786 4.415 1.00 0.00 H +ATOM 381 HA TRP A 370 7.837 61.172 4.545 1.00 0.00 H +ATOM 382 HB2 TRP A 370 6.377 59.429 4.106 1.00 0.00 H +ATOM 383 HB3 TRP A 370 5.674 60.429 5.075 1.00 0.00 H +ATOM 384 HD1 TRP A 370 3.455 61.518 4.237 1.00 0.00 H +ATOM 385 HE1 TRP A 370 2.079 61.306 2.278 1.00 0.00 H +ATOM 386 HE3 TRP A 370 6.488 58.902 1.401 1.00 0.00 H +ATOM 387 HZ2 TRP A 370 2.276 60.164 -0.239 1.00 0.00 H +ATOM 388 HZ3 TRP A 370 5.811 58.322 -0.739 1.00 0.00 H +ATOM 389 HH2 TRP A 370 3.734 58.932 -1.534 1.00 0.00 H +ATOM 390 N PRO A 371 7.388 61.866 1.473 1.00 0.00 N +ATOM 391 CA PRO A 371 8.103 61.656 0.203 1.00 0.00 C +ATOM 392 C PRO A 371 9.565 62.056 0.268 1.00 0.00 C +ATOM 393 O PRO A 371 10.345 61.643 -0.600 1.00 0.00 O +ATOM 394 CB PRO A 371 7.329 62.526 -0.799 1.00 0.00 C +ATOM 395 CG PRO A 371 5.981 62.716 -0.189 1.00 0.00 C +ATOM 396 CD PRO A 371 6.255 62.796 1.289 1.00 0.00 C +ATOM 397 HA PRO A 371 8.128 60.718 -0.041 1.00 0.00 H +ATOM 398 HB2 PRO A 371 7.773 63.377 -0.941 1.00 0.00 H +ATOM 399 HB3 PRO A 371 7.265 62.092 -1.664 1.00 0.00 H +ATOM 400 HG2 PRO A 371 5.555 63.524 -0.515 1.00 0.00 H +ATOM 401 HG3 PRO A 371 5.389 61.978 -0.401 1.00 0.00 H +ATOM 402 HD2 PRO A 371 6.484 63.698 1.563 1.00 0.00 H +ATOM 403 HD3 PRO A 371 5.483 62.528 1.812 1.00 0.00 H +ATOM 404 N PHE A 372 9.957 62.846 1.265 1.00 0.00 N +ATOM 405 CA PHE A 372 11.305 63.383 1.381 1.00 0.00 C +ATOM 406 C PHE A 372 12.167 62.595 2.351 1.00 0.00 C +ATOM 407 O PHE A 372 13.325 62.965 2.579 1.00 0.00 O +ATOM 408 CB PHE A 372 11.214 64.858 1.788 1.00 0.00 C +ATOM 409 CG PHE A 372 10.318 65.639 0.876 1.00 0.00 C +ATOM 410 CD1 PHE A 372 10.792 66.088 -0.351 1.00 0.00 C +ATOM 411 CD2 PHE A 372 8.984 65.855 1.195 1.00 0.00 C +ATOM 412 CE1 PHE A 372 9.959 66.777 -1.220 1.00 0.00 C +ATOM 413 CE2 PHE A 372 8.146 66.537 0.318 1.00 0.00 C +ATOM 414 CZ PHE A 372 8.635 66.987 -0.884 1.00 0.00 C +ATOM 415 H PHE A 372 9.435 63.088 1.904 1.00 0.00 H +ATOM 416 HA PHE A 372 11.742 63.305 0.518 1.00 0.00 H +ATOM 417 HB2 PHE A 372 10.883 64.922 2.697 1.00 0.00 H +ATOM 418 HB3 PHE A 372 12.101 65.250 1.781 1.00 0.00 H +ATOM 419 HD1 PHE A 372 11.675 65.925 -0.591 1.00 0.00 H +ATOM 420 HD2 PHE A 372 8.647 65.541 2.003 1.00 0.00 H +ATOM 421 HE1 PHE A 372 10.291 67.097 -2.028 1.00 0.00 H +ATOM 422 HE2 PHE A 372 7.257 66.688 0.545 1.00 0.00 H +ATOM 423 HZ PHE A 372 8.073 67.435 -1.474 1.00 0.00 H +ATOM 424 N TYR A 373 11.634 61.516 2.929 1.00 0.00 N +ATOM 425 CA TYR A 373 12.373 60.781 3.949 1.00 0.00 C +ATOM 426 C TYR A 373 13.579 60.047 3.379 1.00 0.00 C +ATOM 427 O TYR A 373 14.590 59.902 4.073 1.00 0.00 O +ATOM 428 CB TYR A 373 11.459 59.759 4.621 1.00 0.00 C +ATOM 429 CG TYR A 373 10.454 60.298 5.621 1.00 0.00 C +ATOM 430 CD1 TYR A 373 10.500 61.609 6.083 1.00 0.00 C +ATOM 431 CD2 TYR A 373 9.466 59.465 6.122 1.00 0.00 C +ATOM 432 CE1 TYR A 373 9.579 62.068 7.021 1.00 0.00 C +ATOM 433 CE2 TYR A 373 8.553 59.914 7.041 1.00 0.00 C +ATOM 434 CZ TYR A 373 8.610 61.212 7.490 1.00 0.00 C +ATOM 435 OH TYR A 373 7.692 61.644 8.418 1.00 0.00 O +ATOM 436 H TYR A 373 10.856 61.199 2.746 1.00 0.00 H +ATOM 437 HA TYR A 373 12.690 61.436 4.590 1.00 0.00 H +ATOM 438 HB2 TYR A 373 10.973 59.286 3.928 1.00 0.00 H +ATOM 439 HB3 TYR A 373 12.016 59.106 5.073 1.00 0.00 H +ATOM 440 HD1 TYR A 373 11.154 62.186 5.761 1.00 0.00 H +ATOM 441 HD2 TYR A 373 9.421 58.584 5.829 1.00 0.00 H +ATOM 442 HE1 TYR A 373 9.619 62.945 7.327 1.00 0.00 H +ATOM 443 HE2 TYR A 373 7.895 59.340 7.361 1.00 0.00 H +ATOM 444 HH TYR A 373 6.945 61.294 8.258 1.00 0.00 H +ATOM 445 N LYS A 374 13.492 59.562 2.149 1.00 0.00 N +ATOM 446 CA LYS A 374 14.497 58.687 1.568 1.00 0.00 C +ATOM 447 C LYS A 374 14.803 59.189 0.168 1.00 0.00 C +ATOM 448 O LYS A 374 13.987 59.894 -0.432 1.00 0.00 O +ATOM 449 CB LYS A 374 13.930 57.260 1.484 1.00 0.00 C +ATOM 450 CG LYS A 374 13.696 56.583 2.837 1.00 0.00 C +ATOM 451 CD LYS A 374 14.922 56.688 3.722 1.00 0.00 C +ATOM 452 CE LYS A 374 15.958 55.662 3.323 1.00 0.00 C +ATOM 453 NZ LYS A 374 17.350 56.209 3.397 1.00 0.00 N +ATOM 454 H LYS A 374 12.836 59.735 1.620 1.00 0.00 H +ATOM 455 HA LYS A 374 15.302 58.683 2.109 1.00 0.00 H +ATOM 456 HB2 LYS A 374 13.090 57.287 1.000 1.00 0.00 H +ATOM 457 HB3 LYS A 374 14.539 56.713 0.964 1.00 0.00 H +ATOM 458 HG2 LYS A 374 12.938 56.994 3.280 1.00 0.00 H +ATOM 459 HG3 LYS A 374 13.472 55.649 2.700 1.00 0.00 H +ATOM 460 HD2 LYS A 374 15.300 57.579 3.655 1.00 0.00 H +ATOM 461 HD3 LYS A 374 14.670 56.556 4.649 1.00 0.00 H +ATOM 462 HE2 LYS A 374 15.885 54.888 3.903 1.00 0.00 H +ATOM 463 HE3 LYS A 374 15.779 55.358 2.420 1.00 0.00 H +ATOM 464 HZ1 LYS A 374 17.923 55.544 3.546 1.00 0.00 H +ATOM 465 HZ2 LYS A 374 17.553 56.609 2.628 1.00 0.00 H +ATOM 466 HZ3 LYS A 374 17.402 56.800 4.061 1.00 0.00 H +ATOM 467 N PRO A 375 15.959 58.829 -0.396 1.00 0.00 N +ATOM 468 CA PRO A 375 16.256 59.250 -1.771 1.00 0.00 C +ATOM 469 C PRO A 375 15.178 58.776 -2.726 1.00 0.00 C +ATOM 470 O PRO A 375 14.630 57.684 -2.573 1.00 0.00 O +ATOM 471 CB PRO A 375 17.589 58.557 -2.067 1.00 0.00 C +ATOM 472 CG PRO A 375 18.209 58.349 -0.727 1.00 0.00 C +ATOM 473 CD PRO A 375 17.066 58.053 0.191 1.00 0.00 C +ATOM 474 HA PRO A 375 16.295 60.214 -1.875 1.00 0.00 H +ATOM 475 HB2 PRO A 375 17.454 57.714 -2.528 1.00 0.00 H +ATOM 476 HB3 PRO A 375 18.153 59.104 -2.636 1.00 0.00 H +ATOM 477 HG2 PRO A 375 18.844 57.616 -0.744 1.00 0.00 H +ATOM 478 HG3 PRO A 375 18.695 59.138 -0.439 1.00 0.00 H +ATOM 479 HD2 PRO A 375 16.864 57.105 0.219 1.00 0.00 H +ATOM 480 HD3 PRO A 375 17.255 58.330 1.101 1.00 0.00 H +ATOM 481 N VAL A 376 14.863 59.613 -3.714 1.00 0.00 N +ATOM 482 CA VAL A 376 13.980 59.184 -4.792 1.00 0.00 C +ATOM 483 C VAL A 376 14.562 57.931 -5.427 1.00 0.00 C +ATOM 484 O VAL A 376 15.697 57.936 -5.917 1.00 0.00 O +ATOM 485 CB VAL A 376 13.818 60.301 -5.830 1.00 0.00 C +ATOM 486 CG1 VAL A 376 13.024 59.795 -7.026 1.00 0.00 C +ATOM 487 CG2 VAL A 376 13.144 61.517 -5.222 1.00 0.00 C +ATOM 488 H VAL A 376 15.147 60.422 -3.777 1.00 0.00 H +ATOM 489 HA VAL A 376 13.099 58.986 -4.438 1.00 0.00 H +ATOM 490 HB VAL A 376 14.701 60.567 -6.130 1.00 0.00 H +ATOM 491 HG11 VAL A 376 12.927 60.509 -7.676 1.00 0.00 H +ATOM 492 HG12 VAL A 376 13.492 59.049 -7.433 1.00 0.00 H +ATOM 493 HG13 VAL A 376 12.146 59.505 -6.733 1.00 0.00 H +ATOM 494 HG21 VAL A 376 13.053 62.208 -5.897 1.00 0.00 H +ATOM 495 HG22 VAL A 376 12.266 61.270 -4.893 1.00 0.00 H +ATOM 496 HG23 VAL A 376 13.682 61.852 -4.487 1.00 0.00 H +ATOM 497 N ASP A 377 13.787 56.847 -5.417 1.00 0.00 N +ATOM 498 CA ASP A 377 14.181 55.613 -6.097 1.00 0.00 C +ATOM 499 C ASP A 377 13.541 55.668 -7.475 1.00 0.00 C +ATOM 500 O ASP A 377 12.414 55.210 -7.685 1.00 0.00 O +ATOM 501 CB ASP A 377 13.740 54.387 -5.306 1.00 0.00 C +ATOM 502 CG ASP A 377 14.294 53.096 -5.876 1.00 0.00 C +ATOM 503 OD1 ASP A 377 14.594 53.050 -7.085 1.00 0.00 O +ATOM 504 OD2 ASP A 377 14.420 52.114 -5.110 1.00 0.00 O +ATOM 505 H ASP A 377 13.025 56.806 -5.020 1.00 0.00 H +ATOM 506 HA ASP A 377 15.145 55.539 -6.173 1.00 0.00 H +ATOM 507 HB2 ASP A 377 14.028 54.480 -4.384 1.00 0.00 H +ATOM 508 HB3 ASP A 377 12.771 54.343 -5.297 1.00 0.00 H +ATOM 509 N ALA A 378 14.279 56.250 -8.421 1.00 0.00 N +ATOM 510 CA ALA A 378 13.701 56.578 -9.720 1.00 0.00 C +ATOM 511 C ALA A 378 13.204 55.331 -10.437 1.00 0.00 C +ATOM 512 O ALA A 378 12.089 55.310 -10.971 1.00 0.00 O +ATOM 513 CB ALA A 378 14.725 57.317 -10.573 1.00 0.00 C +ATOM 514 H ALA A 378 15.108 56.461 -8.330 1.00 0.00 H +ATOM 515 HA ALA A 378 12.935 57.155 -9.575 1.00 0.00 H +ATOM 516 HB1 ALA A 378 14.334 57.532 -11.434 1.00 0.00 H +ATOM 517 HB2 ALA A 378 14.989 58.136 -10.125 1.00 0.00 H +ATOM 518 HB3 ALA A 378 15.504 56.754 -10.703 1.00 0.00 H +ATOM 519 N SER A 379 14.025 54.283 -10.462 1.00 0.00 N +ATOM 520 CA SER A 379 13.634 53.051 -11.140 1.00 0.00 C +ATOM 521 C SER A 379 12.382 52.451 -10.515 1.00 0.00 C +ATOM 522 O SER A 379 11.448 52.058 -11.224 1.00 0.00 O +ATOM 523 CB SER A 379 14.789 52.052 -11.101 0.49 0.00 C +ATOM 524 OG SER A 379 15.943 52.587 -11.721 0.49 0.00 O +ATOM 525 H SER A 379 14.803 54.265 -10.097 1.00 0.00 H +ATOM 526 HA SER A 379 13.427 53.260 -12.064 1.00 0.00 H +ATOM 527 HB2 SER A 379 14.990 51.821 -10.181 0.49 0.00 H +ATOM 528 HB3 SER A 379 14.527 51.232 -11.549 0.49 0.00 H +ATOM 529 HG SER A 379 15.729 52.948 -12.449 0.49 0.00 H +ATOM 530 N ALA A 380 12.342 52.387 -9.181 1.00 0.00 N +ATOM 531 CA ALA A 380 11.199 51.789 -8.503 1.00 0.00 C +ATOM 532 C ALA A 380 9.921 52.569 -8.758 1.00 0.00 C +ATOM 533 O ALA A 380 8.838 51.978 -8.833 1.00 0.00 O +ATOM 534 CB ALA A 380 11.465 51.688 -7.001 1.00 0.00 C +ATOM 535 H ALA A 380 12.960 52.681 -8.660 1.00 0.00 H +ATOM 536 HA ALA A 380 11.078 50.898 -8.866 1.00 0.00 H +ATOM 537 HB1 ALA A 380 10.697 51.289 -6.562 1.00 0.00 H +ATOM 538 HB2 ALA A 380 12.248 51.136 -6.847 1.00 0.00 H +ATOM 539 HB3 ALA A 380 11.619 52.575 -6.639 1.00 0.00 H +ATOM 540 N LEU A 381 10.019 53.890 -8.895 1.00 0.00 N +ATOM 541 CA LEU A 381 8.855 54.727 -9.132 1.00 0.00 C +ATOM 542 C LEU A 381 8.518 54.878 -10.607 1.00 0.00 C +ATOM 543 O LEU A 381 7.544 55.560 -10.932 1.00 0.00 O +ATOM 544 CB LEU A 381 9.065 56.109 -8.499 1.00 0.00 C +ATOM 545 CG LEU A 381 9.181 56.100 -6.970 1.00 0.00 C +ATOM 546 CD1 LEU A 381 9.655 57.454 -6.452 1.00 0.00 C +ATOM 547 CD2 LEU A 381 7.847 55.706 -6.336 1.00 0.00 C +ATOM 548 H LEU A 381 10.762 54.321 -8.853 1.00 0.00 H +ATOM 549 HA LEU A 381 8.101 54.281 -8.717 1.00 0.00 H +ATOM 550 HB2 LEU A 381 9.870 56.503 -8.870 1.00 0.00 H +ATOM 551 HB3 LEU A 381 8.325 56.683 -8.752 1.00 0.00 H +ATOM 552 HG LEU A 381 9.844 55.439 -6.718 1.00 0.00 H +ATOM 553 HD11 LEU A 381 9.721 57.426 -5.485 1.00 0.00 H +ATOM 554 HD12 LEU A 381 10.525 57.659 -6.829 1.00 0.00 H +ATOM 555 HD13 LEU A 381 9.021 58.140 -6.712 1.00 0.00 H +ATOM 556 HD21 LEU A 381 7.935 55.705 -5.370 1.00 0.00 H +ATOM 557 HD22 LEU A 381 7.164 56.343 -6.597 1.00 0.00 H +ATOM 558 HD23 LEU A 381 7.594 54.820 -6.638 1.00 0.00 H +ATOM 559 N GLY A 382 9.298 54.268 -11.495 1.00 0.00 N +ATOM 560 CA GLY A 382 9.065 54.398 -12.920 1.00 0.00 C +ATOM 561 C GLY A 382 9.477 55.725 -13.508 1.00 0.00 C +ATOM 562 O GLY A 382 9.044 56.061 -14.615 1.00 0.00 O +ATOM 563 H GLY A 382 9.970 53.773 -11.287 1.00 0.00 H +ATOM 564 HA2 GLY A 382 9.545 53.691 -13.380 1.00 0.00 H +ATOM 565 HA3 GLY A 382 8.121 54.260 -13.095 1.00 0.00 H +ATOM 566 N LEU A 383 10.306 56.489 -12.802 1.00 0.00 N +ATOM 567 CA LEU A 383 10.703 57.830 -13.233 1.00 0.00 C +ATOM 568 C LEU A 383 12.062 57.762 -13.920 1.00 0.00 C +ATOM 569 O LEU A 383 13.087 58.202 -13.403 1.00 0.00 O +ATOM 570 CB LEU A 383 10.727 58.779 -12.040 1.00 0.00 C +ATOM 571 CG LEU A 383 9.497 58.714 -11.140 1.00 0.00 C +ATOM 572 CD1 LEU A 383 9.694 59.615 -9.930 1.00 0.00 C +ATOM 573 CD2 LEU A 383 8.263 59.099 -11.918 1.00 0.00 C +ATOM 574 H LEU A 383 10.656 56.244 -12.056 1.00 0.00 H +ATOM 575 HA LEU A 383 10.057 58.174 -13.869 1.00 0.00 H +ATOM 576 HB2 LEU A 383 11.513 58.585 -11.505 1.00 0.00 H +ATOM 577 HB3 LEU A 383 10.824 59.687 -12.368 1.00 0.00 H +ATOM 578 HG LEU A 383 9.377 57.805 -10.823 1.00 0.00 H +ATOM 579 HD11 LEU A 383 8.909 59.570 -9.362 1.00 0.00 H +ATOM 580 HD12 LEU A 383 10.472 59.321 -9.431 1.00 0.00 H +ATOM 581 HD13 LEU A 383 9.827 60.529 -10.225 1.00 0.00 H +ATOM 582 HD21 LEU A 383 7.487 59.055 -11.337 1.00 0.00 H +ATOM 583 HD22 LEU A 383 8.362 60.003 -12.256 1.00 0.00 H +ATOM 584 HD23 LEU A 383 8.145 58.487 -12.662 1.00 0.00 H +ATOM 585 N HIS A 384 12.046 57.187 -15.125 1.00 0.00 N +ATOM 586 CA HIS A 384 13.290 56.798 -15.772 1.00 0.00 C +ATOM 587 C HIS A 384 14.071 57.965 -16.343 1.00 0.00 C +ATOM 588 O HIS A 384 15.196 57.767 -16.810 1.00 0.00 O +ATOM 589 CB HIS A 384 13.025 55.724 -16.822 1.00 0.00 C +ATOM 590 CG HIS A 384 12.401 54.503 -16.242 1.00 0.00 C +ATOM 591 ND1 HIS A 384 13.063 53.688 -15.352 1.00 0.00 N +ATOM 592 CD2 HIS A 384 11.161 53.986 -16.380 1.00 0.00 C +ATOM 593 CE1 HIS A 384 12.261 52.704 -14.984 1.00 0.00 C +ATOM 594 NE2 HIS A 384 11.101 52.862 -15.592 1.00 0.00 N +ATOM 595 H HIS A 384 11.333 57.017 -15.576 1.00 0.00 H +ATOM 596 HA HIS A 384 13.861 56.427 -15.081 1.00 0.00 H +ATOM 597 HB2 HIS A 384 12.444 56.085 -17.510 1.00 0.00 H +ATOM 598 HB3 HIS A 384 13.860 55.484 -17.253 1.00 0.00 H +ATOM 599 HD1 HIS A 384 13.871 53.801 -15.079 1.00 0.00 H +ATOM 600 HD2 HIS A 384 10.476 54.327 -16.909 1.00 0.00 H +ATOM 601 HE1 HIS A 384 12.478 52.017 -14.396 1.00 0.00 H +ATOM 602 HE2 HIS A 384 10.418 52.346 -15.509 1.00 0.00 H +ATOM 603 N ASP A 385 13.516 59.167 -16.298 1.00 0.00 N +ATOM 604 CA ASP A 385 14.232 60.376 -16.679 1.00 0.00 C +ATOM 605 C ASP A 385 14.738 61.172 -15.483 1.00 0.00 C +ATOM 606 O ASP A 385 15.355 62.223 -15.680 1.00 0.00 O +ATOM 607 CB ASP A 385 13.344 61.261 -17.559 1.00 0.00 C +ATOM 608 CG ASP A 385 12.022 61.603 -16.908 1.00 0.00 C +ATOM 609 OD1 ASP A 385 11.689 61.035 -15.839 1.00 0.00 O +ATOM 610 OD2 ASP A 385 11.290 62.430 -17.496 1.00 0.00 O +ATOM 611 H ASP A 385 12.706 59.306 -16.043 1.00 0.00 H +ATOM 612 HA ASP A 385 15.013 60.091 -17.178 1.00 0.00 H +ATOM 613 HB2 ASP A 385 13.818 62.081 -17.767 1.00 0.00 H +ATOM 614 HB3 ASP A 385 13.177 60.808 -18.400 1.00 0.00 H +ATOM 615 N TYR A 386 14.501 60.693 -14.257 1.00 0.00 N +ATOM 616 CA TYR A 386 14.764 61.503 -13.070 1.00 0.00 C +ATOM 617 C TYR A 386 16.218 61.954 -13.011 1.00 0.00 C +ATOM 618 O TYR A 386 16.510 63.134 -12.781 1.00 0.00 O +ATOM 619 CB TYR A 386 14.394 60.719 -11.813 1.00 0.00 C +ATOM 620 CG TYR A 386 14.522 61.560 -10.562 1.00 0.00 C +ATOM 621 CD1 TYR A 386 15.659 61.500 -9.770 1.00 0.00 C +ATOM 622 CD2 TYR A 386 13.516 62.448 -10.200 1.00 0.00 C +ATOM 623 CE1 TYR A 386 15.785 62.302 -8.640 1.00 0.00 C +ATOM 624 CE2 TYR A 386 13.630 63.250 -9.074 1.00 0.00 C +ATOM 625 CZ TYR A 386 14.766 63.165 -8.301 1.00 0.00 C +ATOM 626 OH TYR A 386 14.884 63.957 -7.183 1.00 0.00 O +ATOM 627 H TYR A 386 14.190 59.908 -14.095 1.00 0.00 H +ATOM 628 HA TYR A 386 14.214 62.301 -13.121 1.00 0.00 H +ATOM 629 HB2 TYR A 386 13.483 60.394 -11.892 1.00 0.00 H +ATOM 630 HB3 TYR A 386 14.967 59.940 -11.738 1.00 0.00 H +ATOM 631 HD1 TYR A 386 16.346 60.916 -9.997 1.00 0.00 H +ATOM 632 HD2 TYR A 386 12.750 62.506 -10.724 1.00 0.00 H +ATOM 633 HE1 TYR A 386 16.552 62.256 -8.117 1.00 0.00 H +ATOM 634 HE2 TYR A 386 12.947 63.838 -8.844 1.00 0.00 H +ATOM 635 HH TYR A 386 15.630 64.343 -7.190 1.00 0.00 H +ATOM 636 N HIS A 387 17.149 61.026 -13.205 1.00 0.00 N +ATOM 637 CA HIS A 387 18.561 61.355 -13.079 1.00 0.00 C +ATOM 638 C HIS A 387 19.135 62.053 -14.302 1.00 0.00 C +ATOM 639 O HIS A 387 20.277 62.522 -14.251 1.00 0.00 O +ATOM 640 CB HIS A 387 19.356 60.110 -12.688 1.00 0.00 C +ATOM 641 CG HIS A 387 18.990 59.594 -11.335 1.00 0.00 C +ATOM 642 ND1 HIS A 387 19.347 60.248 -10.176 1.00 0.00 N +ATOM 643 CD2 HIS A 387 18.253 58.524 -10.953 1.00 0.00 C +ATOM 644 CE1 HIS A 387 18.869 59.585 -9.137 1.00 0.00 C +ATOM 645 NE2 HIS A 387 18.200 58.535 -9.581 1.00 0.00 N +ATOM 646 H HIS A 387 16.985 60.207 -13.409 1.00 0.00 H +ATOM 647 HA HIS A 387 18.642 62.008 -12.366 1.00 0.00 H +ATOM 648 HB2 HIS A 387 19.205 59.414 -13.347 1.00 0.00 H +ATOM 649 HB3 HIS A 387 20.303 60.317 -12.706 1.00 0.00 H +ATOM 650 HD1 HIS A 387 19.808 60.973 -10.135 1.00 0.00 H +ATOM 651 HD2 HIS A 387 17.857 57.898 -11.515 1.00 0.00 H +ATOM 652 HE1 HIS A 387 18.984 59.818 -8.244 1.00 0.00 H +ATOM 653 HE2 HIS A 387 17.798 57.954 -9.091 1.00 0.00 H +ATOM 654 N ASP A 388 18.368 62.165 -15.379 1.00 0.00 N +ATOM 655 CA ASP A 388 18.748 63.040 -16.475 1.00 0.00 C +ATOM 656 C ASP A 388 18.353 64.480 -16.203 1.00 0.00 C +ATOM 657 O ASP A 388 18.929 65.393 -16.797 1.00 0.00 O +ATOM 658 CB ASP A 388 18.082 62.568 -17.764 1.00 0.00 C +ATOM 659 CG ASP A 388 18.472 61.162 -18.118 1.00 0.00 C +ATOM 660 OD1 ASP A 388 19.622 60.982 -18.572 1.00 0.00 O +ATOM 661 OD2 ASP A 388 17.652 60.242 -17.929 1.00 0.00 O +ATOM 662 H ASP A 388 17.627 61.744 -15.493 1.00 0.00 H +ATOM 663 HA ASP A 388 19.713 63.003 -16.564 1.00 0.00 H +ATOM 664 HB2 ASP A 388 17.118 62.620 -17.667 1.00 0.00 H +ATOM 665 HB3 ASP A 388 18.327 63.163 -18.490 1.00 0.00 H +ATOM 666 N ILE A 389 17.395 64.696 -15.312 1.00 0.00 N +ATOM 667 CA ILE A 389 16.869 66.022 -15.024 1.00 0.00 C +ATOM 668 C ILE A 389 17.425 66.578 -13.718 1.00 0.00 C +ATOM 669 O ILE A 389 17.674 67.780 -13.605 1.00 0.00 O +ATOM 670 CB ILE A 389 15.330 65.953 -15.017 1.00 0.00 C +ATOM 671 CG1 ILE A 389 14.829 65.677 -16.440 1.00 0.00 C +ATOM 672 CG2 ILE A 389 14.728 67.218 -14.424 1.00 0.00 C +ATOM 673 CD1 ILE A 389 13.378 65.277 -16.513 1.00 0.00 C +ATOM 674 H ILE A 389 17.028 64.069 -14.852 1.00 0.00 H +ATOM 675 HA ILE A 389 17.154 66.639 -15.716 1.00 0.00 H +ATOM 676 HB ILE A 389 15.040 65.223 -14.448 1.00 0.00 H +ATOM 677 HG12 ILE A 389 14.963 66.472 -16.980 1.00 0.00 H +ATOM 678 HG13 ILE A 389 15.369 64.973 -16.832 1.00 0.00 H +ATOM 679 HG21 ILE A 389 13.760 67.150 -14.431 1.00 0.00 H +ATOM 680 HG22 ILE A 389 15.038 67.327 -13.511 1.00 0.00 H +ATOM 681 HG23 ILE A 389 15.002 67.985 -14.951 1.00 0.00 H +ATOM 682 HD11 ILE A 389 13.132 65.119 -17.438 1.00 0.00 H +ATOM 683 HD12 ILE A 389 13.239 64.466 -15.999 1.00 0.00 H +ATOM 684 HD13 ILE A 389 12.827 65.988 -16.149 1.00 0.00 H +ATOM 685 N ILE A 390 17.647 65.712 -12.735 1.00 0.00 N +ATOM 686 CA ILE A 390 18.132 66.100 -11.416 1.00 0.00 C +ATOM 687 C ILE A 390 19.600 65.700 -11.328 1.00 0.00 C +ATOM 688 O ILE A 390 19.926 64.507 -11.278 1.00 0.00 O +ATOM 689 CB ILE A 390 17.307 65.433 -10.305 1.00 0.00 C +ATOM 690 CG1 ILE A 390 15.838 65.850 -10.394 1.00 0.00 C +ATOM 691 CG2 ILE A 390 17.911 65.726 -8.930 1.00 0.00 C +ATOM 692 CD1 ILE A 390 15.622 67.341 -10.404 1.00 0.00 C +ATOM 693 H ILE A 390 17.517 64.866 -12.818 1.00 0.00 H +ATOM 694 HA ILE A 390 18.039 67.058 -11.293 1.00 0.00 H +ATOM 695 HB ILE A 390 17.338 64.472 -10.430 1.00 0.00 H +ATOM 696 HG12 ILE A 390 15.453 65.472 -11.200 1.00 0.00 H +ATOM 697 HG13 ILE A 390 15.357 65.468 -9.643 1.00 0.00 H +ATOM 698 HG21 ILE A 390 17.377 65.297 -8.244 1.00 0.00 H +ATOM 699 HG22 ILE A 390 18.818 65.383 -8.895 1.00 0.00 H +ATOM 700 HG23 ILE A 390 17.922 66.684 -8.779 1.00 0.00 H +ATOM 701 HD11 ILE A 390 14.672 67.530 -10.462 1.00 0.00 H +ATOM 702 HD12 ILE A 390 15.979 67.725 -9.588 1.00 0.00 H +ATOM 703 HD13 ILE A 390 16.076 67.729 -11.169 1.00 0.00 H +ATOM 704 N LYS A 391 20.489 66.695 -11.280 1.00 0.00 N +ATOM 705 CA LYS A 391 21.925 66.427 -11.230 1.00 0.00 C +ATOM 706 C LYS A 391 22.395 66.064 -9.824 1.00 0.00 C +ATOM 707 O LYS A 391 23.312 65.248 -9.665 1.00 0.00 O +ATOM 708 CB LYS A 391 22.692 67.649 -11.748 1.00 0.00 C +ATOM 709 CG LYS A 391 24.215 67.533 -11.671 1.00 0.00 C +ATOM 710 CD LYS A 391 24.913 68.802 -12.151 1.00 0.00 C +ATOM 711 CE LYS A 391 26.428 68.625 -12.159 1.00 0.00 C +ATOM 712 NZ LYS A 391 27.150 69.871 -12.549 1.00 0.00 N +ATOM 713 H LYS A 391 20.280 67.529 -11.276 1.00 0.00 H +ATOM 714 HA LYS A 391 22.105 65.661 -11.797 1.00 0.00 H +ATOM 715 HB2 LYS A 391 22.439 67.806 -12.671 1.00 0.00 H +ATOM 716 HB3 LYS A 391 22.414 68.428 -11.241 1.00 0.00 H +ATOM 717 HG2 LYS A 391 24.478 67.347 -10.756 1.00 0.00 H +ATOM 718 HG3 LYS A 391 24.508 66.781 -12.209 1.00 0.00 H +ATOM 719 HD2 LYS A 391 24.606 69.026 -13.043 1.00 0.00 H +ATOM 720 HD3 LYS A 391 24.674 69.544 -11.574 1.00 0.00 H +ATOM 721 HE2 LYS A 391 26.722 68.347 -11.277 1.00 0.00 H +ATOM 722 HE3 LYS A 391 26.664 67.913 -12.774 1.00 0.00 H +ATOM 723 HZ1 LYS A 391 27.933 69.658 -12.915 1.00 0.00 H +ATOM 724 HZ2 LYS A 391 26.661 70.326 -13.138 1.00 0.00 H +ATOM 725 HZ3 LYS A 391 27.287 70.373 -11.827 1.00 0.00 H +ATOM 726 N HIS A 392 21.769 66.633 -8.795 1.00 0.00 N +ATOM 727 CA HIS A 392 22.217 66.482 -7.412 1.00 0.00 C +ATOM 728 C HIS A 392 21.033 66.097 -6.537 1.00 0.00 C +ATOM 729 O HIS A 392 20.399 66.965 -5.919 1.00 0.00 O +ATOM 730 CB HIS A 392 22.859 67.768 -6.896 1.00 0.00 C +ATOM 731 CG HIS A 392 24.060 68.202 -7.677 1.00 0.00 C +ATOM 732 ND1 HIS A 392 25.252 67.510 -7.652 1.00 0.00 N +ATOM 733 CD2 HIS A 392 24.254 69.258 -8.502 1.00 0.00 C +ATOM 734 CE1 HIS A 392 26.130 68.122 -8.429 1.00 0.00 C +ATOM 735 NE2 HIS A 392 25.549 69.184 -8.957 1.00 0.00 N +ATOM 736 H HIS A 392 21.066 67.122 -8.881 1.00 0.00 H +ATOM 737 HA HIS A 392 22.888 65.782 -7.378 1.00 0.00 H +ATOM 738 HB2 HIS A 392 22.199 68.478 -6.914 1.00 0.00 H +ATOM 739 HB3 HIS A 392 23.115 67.642 -5.969 1.00 0.00 H +ATOM 740 HD1 HIS A 392 25.401 66.793 -7.202 1.00 0.00 H +ATOM 741 HD2 HIS A 392 23.629 69.911 -8.720 1.00 0.00 H +ATOM 742 HE1 HIS A 392 27.007 67.851 -8.578 1.00 0.00 H +ATOM 743 HE2 HIS A 392 25.921 69.740 -9.498 1.00 0.00 H +ATOM 744 N PRO A 393 20.714 64.804 -6.451 1.00 0.00 N +ATOM 745 CA PRO A 393 19.593 64.375 -5.607 1.00 0.00 C +ATOM 746 C PRO A 393 19.864 64.703 -4.148 1.00 0.00 C +ATOM 747 O PRO A 393 21.010 64.720 -3.688 1.00 0.00 O +ATOM 748 CB PRO A 393 19.547 62.857 -5.827 1.00 0.00 C +ATOM 749 CG PRO A 393 20.202 62.644 -7.153 1.00 0.00 C +ATOM 750 CD PRO A 393 21.270 63.695 -7.247 1.00 0.00 C +ATOM 751 HA PRO A 393 18.758 64.815 -5.828 1.00 0.00 H +ATOM 752 HB2 PRO A 393 20.017 62.385 -5.122 1.00 0.00 H +ATOM 753 HB3 PRO A 393 18.634 62.529 -5.828 1.00 0.00 H +ATOM 754 HG2 PRO A 393 20.582 61.754 -7.216 1.00 0.00 H +ATOM 755 HG3 PRO A 393 19.562 62.731 -7.877 1.00 0.00 H +ATOM 756 HD2 PRO A 393 22.115 63.382 -6.887 1.00 0.00 H +ATOM 757 HD3 PRO A 393 21.434 63.959 -8.166 1.00 0.00 H +ATOM 758 N MET A 394 18.792 64.957 -3.407 1.00 0.00 N +ATOM 759 CA MET A 394 18.918 65.213 -1.980 1.00 0.00 C +ATOM 760 C MET A 394 17.621 64.807 -1.297 1.00 0.00 C +ATOM 761 O MET A 394 16.553 64.854 -1.908 1.00 0.00 O +ATOM 762 CB MET A 394 19.233 66.692 -1.715 1.00 0.00 C +ATOM 763 CG MET A 394 19.566 67.043 -0.252 1.00 0.00 C +ATOM 764 SD MET A 394 20.838 66.010 0.523 1.00 0.00 S +ATOM 765 CE MET A 394 22.221 66.237 -0.593 1.00 0.00 C +ATOM 766 H MET A 394 17.987 64.986 -3.710 1.00 0.00 H +ATOM 767 HA MET A 394 19.653 64.692 -1.621 1.00 0.00 H +ATOM 768 HB2 MET A 394 19.982 66.953 -2.273 1.00 0.00 H +ATOM 769 HB3 MET A 394 18.472 67.225 -1.995 1.00 0.00 H +ATOM 770 HG2 MET A 394 19.855 67.968 -0.215 1.00 0.00 H +ATOM 771 HG3 MET A 394 18.753 66.978 0.274 1.00 0.00 H +ATOM 772 HE1 MET A 394 22.980 65.722 -0.277 1.00 0.00 H +ATOM 773 HE2 MET A 394 21.973 65.936 -1.481 1.00 0.00 H +ATOM 774 HE3 MET A 394 22.460 67.177 -0.626 1.00 0.00 H +ATOM 775 N ASP A 395 17.721 64.404 -0.031 1.00 0.00 N +ATOM 776 CA ASP A 395 16.571 63.953 0.739 1.00 0.00 C +ATOM 777 C ASP A 395 16.948 64.054 2.209 1.00 0.00 C +ATOM 778 O ASP A 395 18.116 64.225 2.558 1.00 0.00 O +ATOM 779 CB ASP A 395 16.223 62.506 0.396 1.00 0.00 C +ATOM 780 CG ASP A 395 17.233 61.543 0.941 1.00 0.00 C +ATOM 781 OD1 ASP A 395 18.318 61.445 0.337 1.00 0.00 O +ATOM 782 OD2 ASP A 395 16.955 60.929 1.994 1.00 0.00 O +ATOM 783 H ASP A 395 18.462 64.386 0.404 1.00 0.00 H +ATOM 784 HA ASP A 395 15.796 64.500 0.535 1.00 0.00 H +ATOM 785 HB2 ASP A 395 15.347 62.291 0.753 1.00 0.00 H +ATOM 786 HB3 ASP A 395 16.169 62.407 -0.567 1.00 0.00 H +ATOM 787 N LEU A 396 15.946 63.902 3.077 1.00 0.00 N +ATOM 788 CA LEU A 396 16.175 64.137 4.503 1.00 0.00 C +ATOM 789 C LEU A 396 17.075 63.087 5.149 1.00 0.00 C +ATOM 790 O LEU A 396 17.800 63.408 6.100 1.00 0.00 O +ATOM 791 CB LEU A 396 14.852 64.243 5.255 1.00 0.00 C +ATOM 792 CG LEU A 396 13.998 65.450 4.885 1.00 0.00 C +ATOM 793 CD1 LEU A 396 12.633 65.353 5.551 1.00 0.00 C +ATOM 794 CD2 LEU A 396 14.699 66.753 5.256 1.00 0.00 C +ATOM 795 H LEU A 396 15.145 63.669 2.867 1.00 0.00 H +ATOM 796 HA LEU A 396 16.646 64.983 4.566 1.00 0.00 H +ATOM 797 HB2 LEU A 396 14.337 63.437 5.092 1.00 0.00 H +ATOM 798 HB3 LEU A 396 15.038 64.274 6.207 1.00 0.00 H +ATOM 799 HG LEU A 396 13.870 65.452 3.923 1.00 0.00 H +ATOM 800 HD11 LEU A 396 12.099 66.126 5.309 1.00 0.00 H +ATOM 801 HD12 LEU A 396 12.185 64.545 5.255 1.00 0.00 H +ATOM 802 HD13 LEU A 396 12.744 65.326 6.514 1.00 0.00 H +ATOM 803 HD21 LEU A 396 14.137 67.504 5.011 1.00 0.00 H +ATOM 804 HD22 LEU A 396 14.864 66.771 6.212 1.00 0.00 H +ATOM 805 HD23 LEU A 396 15.543 66.813 4.781 1.00 0.00 H +ATOM 806 N SER A 397 17.056 61.840 4.670 1.00 0.00 N +ATOM 807 CA SER A 397 17.964 60.857 5.262 1.00 0.00 C +ATOM 808 C SER A 397 19.416 61.197 4.960 1.00 0.00 C +ATOM 809 O SER A 397 20.301 60.939 5.787 1.00 0.00 O +ATOM 810 CB SER A 397 17.629 59.432 4.809 1.00 0.00 C +ATOM 811 OG SER A 397 18.121 59.156 3.507 1.00 0.00 O +ATOM 812 H SER A 397 16.552 61.554 4.035 1.00 0.00 H +ATOM 813 HA SER A 397 17.841 60.894 6.223 1.00 0.00 H +ATOM 814 HB2 SER A 397 18.007 58.797 5.437 1.00 0.00 H +ATOM 815 HB3 SER A 397 16.667 59.307 4.823 1.00 0.00 H +ATOM 816 HG SER A 397 17.676 59.589 2.941 1.00 0.00 H +ATOM 817 N THR A 398 19.673 61.780 3.790 1.00 0.00 N +ATOM 818 CA THR A 398 21.021 62.215 3.449 1.00 0.00 C +ATOM 819 C THR A 398 21.423 63.423 4.280 1.00 0.00 C +ATOM 820 O THR A 398 22.554 63.491 4.780 1.00 0.00 O +ATOM 821 CB THR A 398 21.109 62.499 1.947 1.00 0.00 C +ATOM 822 OG1 THR A 398 20.807 61.290 1.232 1.00 0.00 O +ATOM 823 CG2 THR A 398 22.510 62.941 1.567 1.00 0.00 C +ATOM 824 H THR A 398 19.082 61.931 3.184 1.00 0.00 H +ATOM 825 HA THR A 398 21.649 61.506 3.657 1.00 0.00 H +ATOM 826 HB THR A 398 20.481 63.204 1.724 1.00 0.00 H +ATOM 827 HG1 THR A 398 19.976 61.166 1.229 1.00 0.00 H +ATOM 828 HG21 THR A 398 22.547 63.116 0.614 1.00 0.00 H +ATOM 829 HG22 THR A 398 22.738 63.749 2.053 1.00 0.00 H +ATOM 830 HG23 THR A 398 23.142 62.241 1.791 1.00 0.00 H +ATOM 831 N VAL A 399 20.504 64.379 4.459 1.00 0.00 N +ATOM 832 CA VAL A 399 20.790 65.515 5.329 1.00 0.00 C +ATOM 833 C VAL A 399 21.103 65.025 6.735 1.00 0.00 C +ATOM 834 O VAL A 399 22.048 65.497 7.380 1.00 0.00 O +ATOM 835 CB VAL A 399 19.619 66.517 5.311 1.00 0.00 C +ATOM 836 CG1 VAL A 399 19.879 67.663 6.284 1.00 0.00 C +ATOM 837 CG2 VAL A 399 19.387 67.066 3.897 1.00 0.00 C +ATOM 838 H VAL A 399 19.726 64.386 4.092 1.00 0.00 H +ATOM 839 HA VAL A 399 21.572 65.985 4.999 1.00 0.00 H +ATOM 840 HB VAL A 399 18.819 66.046 5.591 1.00 0.00 H +ATOM 841 HG11 VAL A 399 19.134 68.283 6.260 1.00 0.00 H +ATOM 842 HG12 VAL A 399 19.976 67.310 7.182 1.00 0.00 H +ATOM 843 HG13 VAL A 399 20.693 68.126 6.029 1.00 0.00 H +ATOM 844 HG21 VAL A 399 18.647 67.693 3.910 1.00 0.00 H +ATOM 845 HG22 VAL A 399 20.188 67.519 3.590 1.00 0.00 H +ATOM 846 HG23 VAL A 399 19.179 66.334 3.296 1.00 0.00 H +ATOM 847 N LYS A 400 20.342 64.040 7.214 1.00 0.00 N +ATOM 848 CA LYS A 400 20.566 63.506 8.552 1.00 0.00 C +ATOM 849 C LYS A 400 21.928 62.840 8.664 1.00 0.00 C +ATOM 850 O LYS A 400 22.657 63.071 9.637 1.00 0.00 O +ATOM 851 CB LYS A 400 19.441 62.541 8.926 1.00 0.00 C +ATOM 852 CG LYS A 400 19.546 62.008 10.345 1.00 0.00 C +ATOM 853 CD LYS A 400 18.475 60.977 10.643 1.00 0.00 C +ATOM 854 CE LYS A 400 18.582 60.508 12.085 1.00 0.00 C +ATOM 855 NZ LYS A 400 19.498 59.342 12.171 1.00 0.00 N +ATOM 856 H LYS A 400 19.696 63.671 6.782 1.00 0.00 H +ATOM 857 HA LYS A 400 20.559 64.244 9.181 1.00 0.00 H +ATOM 858 HB2 LYS A 400 18.589 62.992 8.820 1.00 0.00 H +ATOM 859 HB3 LYS A 400 19.446 61.795 8.307 1.00 0.00 H +ATOM 860 HG2 LYS A 400 20.421 61.612 10.477 1.00 0.00 H +ATOM 861 HG3 LYS A 400 19.470 62.744 10.973 1.00 0.00 H +ATOM 862 HD2 LYS A 400 17.597 61.358 10.484 1.00 0.00 H +ATOM 863 HD3 LYS A 400 18.569 60.221 10.042 1.00 0.00 H +ATOM 864 HE2 LYS A 400 18.910 61.229 12.644 1.00 0.00 H +ATOM 865 HE3 LYS A 400 17.705 60.266 12.421 1.00 0.00 H +ATOM 866 HZ1 LYS A 400 19.134 58.716 12.689 1.00 0.00 H +ATOM 867 HZ2 LYS A 400 19.634 59.010 11.356 1.00 0.00 H +ATOM 868 HZ3 LYS A 400 20.275 59.600 12.519 1.00 0.00 H +ATOM 869 N ARG A 401 22.296 62.026 7.674 1.00 0.00 N +ATOM 870 CA ARG A 401 23.608 61.387 7.703 1.00 0.00 C +ATOM 871 C ARG A 401 24.720 62.428 7.686 1.00 0.00 C +ATOM 872 O ARG A 401 25.712 62.308 8.420 1.00 0.00 O +ATOM 873 CB ARG A 401 23.742 60.424 6.525 1.00 0.00 C +ATOM 874 CG ARG A 401 25.092 59.729 6.427 1.00 0.00 C +ATOM 875 CD ARG A 401 25.982 60.381 5.383 1.00 0.00 C +ATOM 876 NE ARG A 401 25.477 60.166 4.030 1.00 0.00 N +ATOM 877 CZ ARG A 401 25.920 60.806 2.952 1.00 0.00 C +ATOM 878 NH1 ARG A 401 25.395 60.541 1.764 1.00 0.00 N +ATOM 879 NH2 ARG A 401 26.887 61.709 3.058 1.00 0.00 N +ATOM 880 H ARG A 401 21.811 61.834 6.990 1.00 0.00 H +ATOM 881 HA ARG A 401 23.691 60.883 8.527 1.00 0.00 H +ATOM 882 HB2 ARG A 401 23.048 59.750 6.593 1.00 0.00 H +ATOM 883 HB3 ARG A 401 23.583 60.913 5.703 1.00 0.00 H +ATOM 884 HG2 ARG A 401 25.533 59.754 7.291 1.00 0.00 H +ATOM 885 HG3 ARG A 401 24.960 58.795 6.203 1.00 0.00 H +ATOM 886 HD2 ARG A 401 26.042 61.333 5.558 1.00 0.00 H +ATOM 887 HD3 ARG A 401 26.880 60.022 5.454 1.00 0.00 H +ATOM 888 HE ARG A 401 24.851 59.586 3.923 1.00 0.00 H +ATOM 889 HH11 ARG A 401 24.769 59.956 1.691 1.00 0.00 H +ATOM 890 HH12 ARG A 401 25.681 60.954 1.066 1.00 0.00 H +ATOM 891 HH21 ARG A 401 27.231 61.883 3.827 1.00 0.00 H +ATOM 892 HH22 ARG A 401 27.170 62.120 2.358 1.00 0.00 H +ATOM 893 N LYS A 402 24.565 63.472 6.867 1.00 0.00 N +ATOM 894 CA LYS A 402 25.585 64.511 6.799 1.00 0.00 C +ATOM 895 C LYS A 402 25.691 65.270 8.115 1.00 0.00 C +ATOM 896 O LYS A 402 26.802 65.559 8.577 1.00 0.00 O +ATOM 897 CB LYS A 402 25.329 65.427 5.602 1.00 0.00 C +ATOM 898 CG LYS A 402 25.583 64.693 4.284 1.00 0.00 C +ATOM 899 CD LYS A 402 25.267 65.530 3.060 1.00 0.00 C +ATOM 900 CE LYS A 402 26.238 66.674 2.899 1.00 0.00 C +ATOM 901 NZ LYS A 402 26.040 67.358 1.583 1.00 0.00 N +ATOM 902 H LYS A 402 23.887 63.593 6.352 1.00 0.00 H +ATOM 903 HA LYS A 402 26.450 64.094 6.660 1.00 0.00 H +ATOM 904 HB2 LYS A 402 24.414 65.748 5.626 1.00 0.00 H +ATOM 905 HB3 LYS A 402 25.904 66.206 5.658 1.00 0.00 H +ATOM 906 HG2 LYS A 402 26.512 64.418 4.248 1.00 0.00 H +ATOM 907 HG3 LYS A 402 25.047 63.885 4.263 1.00 0.00 H +ATOM 908 HD2 LYS A 402 25.293 64.969 2.269 1.00 0.00 H +ATOM 909 HD3 LYS A 402 24.365 65.879 3.131 1.00 0.00 H +ATOM 910 HE2 LYS A 402 26.117 67.311 3.621 1.00 0.00 H +ATOM 911 HE3 LYS A 402 27.148 66.343 2.963 1.00 0.00 H +ATOM 912 HZ1 LYS A 402 26.743 67.875 1.408 1.00 0.00 H +ATOM 913 HZ2 LYS A 402 25.955 66.748 0.941 1.00 0.00 H +ATOM 914 HZ3 LYS A 402 25.305 67.858 1.616 1.00 0.00 H +ATOM 915 N MET A 403 24.559 65.561 8.764 1.00 0.00 N +ATOM 916 CA MET A 403 24.604 66.198 10.077 1.00 0.00 C +ATOM 917 C MET A 403 25.283 65.292 11.099 1.00 0.00 C +ATOM 918 O MET A 403 26.158 65.735 11.853 1.00 0.00 O +ATOM 919 CB MET A 403 23.188 66.554 10.531 1.00 0.00 C +ATOM 920 CG MET A 403 23.131 67.314 11.855 1.00 0.00 C +ATOM 921 SD MET A 403 23.847 68.974 11.779 1.00 0.00 S +ATOM 922 CE MET A 403 22.703 69.784 10.675 1.00 0.00 C +ATOM 923 H MET A 403 23.769 65.400 8.465 1.00 0.00 H +ATOM 924 HA MET A 403 25.127 67.012 10.008 1.00 0.00 H +ATOM 925 HB2 MET A 403 22.763 67.090 9.843 1.00 0.00 H +ATOM 926 HB3 MET A 403 22.671 65.738 10.615 1.00 0.00 H +ATOM 927 HG2 MET A 403 22.206 67.383 12.139 1.00 0.00 H +ATOM 928 HG3 MET A 403 23.598 66.801 12.533 1.00 0.00 H +ATOM 929 HE1 MET A 403 22.977 70.705 10.544 1.00 0.00 H +ATOM 930 HE2 MET A 403 22.697 69.325 9.821 1.00 0.00 H +ATOM 931 HE3 MET A 403 21.812 69.763 11.059 1.00 0.00 H +ATOM 932 N GLU A 404 24.912 64.008 11.116 1.00 0.00 N +ATOM 933 CA GLU A 404 25.481 63.083 12.094 1.00 0.00 C +ATOM 934 C GLU A 404 26.984 62.937 11.906 1.00 0.00 C +ATOM 935 O GLU A 404 27.727 62.770 12.882 1.00 0.00 O +ATOM 936 CB GLU A 404 24.810 61.714 11.973 1.00 0.00 C +ATOM 937 CG GLU A 404 23.371 61.693 12.436 1.00 0.00 C +ATOM 938 CD GLU A 404 22.664 60.398 12.099 1.00 0.00 C +ATOM 939 OE1 GLU A 404 23.165 59.634 11.242 1.00 0.00 O +ATOM 940 OE2 GLU A 404 21.595 60.151 12.690 1.00 0.00 O +ATOM 941 H GLU A 404 24.340 63.659 10.577 1.00 0.00 H +ATOM 942 HA GLU A 404 25.319 63.446 12.979 1.00 0.00 H +ATOM 943 HB2 GLU A 404 24.847 61.427 11.047 1.00 0.00 H +ATOM 944 HB3 GLU A 404 25.316 61.069 12.491 1.00 0.00 H +ATOM 945 HG2 GLU A 404 23.343 61.832 13.396 1.00 0.00 H +ATOM 946 HG3 GLU A 404 22.894 62.433 12.028 1.00 0.00 H +ATOM 947 N ASN A 405 27.447 62.986 10.659 1.00 0.00 N +ATOM 948 CA ASN A 405 28.859 62.837 10.332 1.00 0.00 C +ATOM 949 C ASN A 405 29.632 64.142 10.425 1.00 0.00 C +ATOM 950 O ASN A 405 30.815 64.163 10.065 1.00 0.00 O +ATOM 951 CB ASN A 405 29.024 62.270 8.918 1.00 0.00 C +ATOM 952 CG ASN A 405 28.492 60.859 8.783 1.00 0.00 C +ATOM 953 OD1 ASN A 405 28.135 60.220 9.771 1.00 0.00 O +ATOM 954 ND2 ASN A 405 28.445 60.361 7.553 1.00 0.00 N +ATOM 955 H ASN A 405 26.943 63.108 9.973 1.00 0.00 H +ATOM 956 HA ASN A 405 29.224 62.226 10.991 1.00 0.00 H +ATOM 957 HB2 ASN A 405 28.564 62.846 8.288 1.00 0.00 H +ATOM 958 HB3 ASN A 405 29.964 62.281 8.678 1.00 0.00 H +ATOM 959 HD21 ASN A 405 28.156 59.561 7.424 1.00 0.00 H +ATOM 960 HD22 ASN A 405 28.703 60.838 6.886 1.00 0.00 H +ATOM 961 N ARG A 406 29.000 65.225 10.876 1.00 0.00 N +ATOM 962 CA ARG A 406 29.640 66.540 10.953 1.00 0.00 C +ATOM 963 C ARG A 406 30.138 67.010 9.587 1.00 0.00 C +ATOM 964 O ARG A 406 31.148 67.711 9.482 1.00 0.00 O +ATOM 965 CB ARG A 406 30.744 66.592 12.016 1.00 0.00 C +ATOM 966 CG ARG A 406 30.290 66.088 13.380 1.00 0.00 C +ATOM 967 CD ARG A 406 31.381 66.270 14.429 1.00 0.00 C +ATOM 968 NE ARG A 406 31.612 67.682 14.716 1.00 0.00 N +ATOM 969 CZ ARG A 406 32.503 68.131 15.594 1.00 0.00 C +ATOM 970 NH1 ARG A 406 33.259 67.273 16.270 1.00 0.00 N +ATOM 971 NH2 ARG A 406 32.643 69.436 15.791 1.00 0.00 N +ATOM 972 H ARG A 406 28.184 65.218 11.147 1.00 0.00 H +ATOM 973 HA ARG A 406 28.956 67.166 11.238 1.00 0.00 H +ATOM 974 HB2 ARG A 406 31.498 66.061 11.716 1.00 0.00 H +ATOM 975 HB3 ARG A 406 31.057 67.506 12.104 1.00 0.00 H +ATOM 976 HG2 ARG A 406 29.492 66.566 13.654 1.00 0.00 H +ATOM 977 HG3 ARG A 406 30.052 65.150 13.318 1.00 0.00 H +ATOM 978 HD2 ARG A 406 31.128 65.809 15.244 1.00 0.00 H +ATOM 979 HD3 ARG A 406 32.204 65.863 14.116 1.00 0.00 H +ATOM 980 HE ARG A 406 31.141 68.261 14.289 1.00 0.00 H +ATOM 981 HH11 ARG A 406 33.172 66.427 16.139 1.00 0.00 H +ATOM 982 HH12 ARG A 406 33.836 67.563 16.838 1.00 0.00 H +ATOM 983 HH21 ARG A 406 32.157 69.992 15.350 1.00 0.00 H +ATOM 984 HH22 ARG A 406 33.220 69.726 16.359 1.00 0.00 H +ATOM 985 N ASP A 407 29.417 66.623 8.533 1.00 0.00 N +ATOM 986 CA ASP A 407 29.725 67.092 7.187 1.00 0.00 C +ATOM 987 C ASP A 407 29.453 68.588 7.058 1.00 0.00 C +ATOM 988 O ASP A 407 30.293 69.341 6.552 1.00 0.00 O +ATOM 989 CB ASP A 407 28.897 66.269 6.196 1.00 0.00 C +ATOM 990 CG ASP A 407 29.415 66.320 4.773 1.00 0.00 C +ATOM 991 OD1 ASP A 407 29.695 67.421 4.256 1.00 0.00 O +ATOM 992 OD2 ASP A 407 29.485 65.239 4.152 1.00 0.00 O +ATOM 993 H ASP A 407 28.745 66.088 8.579 1.00 0.00 H +ATOM 994 HA ASP A 407 30.667 66.969 6.993 1.00 0.00 H +ATOM 995 HB2 ASP A 407 28.879 65.345 6.492 1.00 0.00 H +ATOM 996 HB3 ASP A 407 27.981 66.589 6.209 1.00 0.00 H +ATOM 997 N TYR A 408 28.292 69.048 7.533 1.00 0.00 N +ATOM 998 CA TYR A 408 27.972 70.465 7.440 1.00 0.00 C +ATOM 999 C TYR A 408 28.849 71.270 8.381 1.00 0.00 C +ATOM 1000 O TYR A 408 28.878 71.020 9.592 1.00 0.00 O +ATOM 1001 CB TYR A 408 26.506 70.717 7.792 1.00 0.00 C +ATOM 1002 CG TYR A 408 25.550 70.020 6.877 1.00 0.00 C +ATOM 1003 CD1 TYR A 408 25.580 70.261 5.510 1.00 0.00 C +ATOM 1004 CD2 TYR A 408 24.631 69.110 7.371 1.00 0.00 C +ATOM 1005 CE1 TYR A 408 24.715 69.616 4.650 1.00 0.00 C +ATOM 1006 CE2 TYR A 408 23.757 68.454 6.522 1.00 0.00 C +ATOM 1007 CZ TYR A 408 23.802 68.712 5.168 1.00 0.00 C +ATOM 1008 OH TYR A 408 22.928 68.058 4.326 1.00 0.00 O +ATOM 1009 H TYR A 408 27.689 68.562 7.906 1.00 0.00 H +ATOM 1010 HA TYR A 408 28.133 70.743 6.525 1.00 0.00 H +ATOM 1011 HB2 TYR A 408 26.344 70.425 8.703 1.00 0.00 H +ATOM 1012 HB3 TYR A 408 26.333 71.671 7.765 1.00 0.00 H +ATOM 1013 HD1 TYR A 408 26.195 70.869 5.167 1.00 0.00 H +ATOM 1014 HD2 TYR A 408 24.601 68.938 8.284 1.00 0.00 H +ATOM 1015 HE1 TYR A 408 24.744 69.786 3.736 1.00 0.00 H +ATOM 1016 HE2 TYR A 408 23.144 67.843 6.862 1.00 0.00 H +ATOM 1017 HH TYR A 408 23.046 68.323 3.538 1.00 0.00 H +ATOM 1018 N ARG A 409 29.531 72.268 7.835 1.00 0.00 N +ATOM 1019 CA ARG A 409 30.368 73.109 8.675 1.00 0.00 C +ATOM 1020 C ARG A 409 29.645 74.344 9.186 1.00 0.00 C +ATOM 1021 O ARG A 409 30.131 74.987 10.122 1.00 0.00 O +ATOM 1022 CB ARG A 409 31.640 73.509 7.928 1.00 0.00 C +ATOM 1023 CG ARG A 409 32.561 72.335 7.624 1.00 0.00 C +ATOM 1024 CD ARG A 409 33.942 72.846 7.243 1.00 0.00 C +ATOM 1025 NE ARG A 409 34.583 73.496 8.384 1.00 0.00 N +ATOM 1026 CZ ARG A 409 35.270 74.633 8.317 1.00 0.00 C +ATOM 1027 NH1 ARG A 409 35.410 75.270 7.163 1.00 0.00 N +ATOM 1028 NH2 ARG A 409 35.814 75.143 9.413 1.00 0.00 N +ATOM 1029 H ARG A 409 29.524 72.472 6.999 1.00 0.00 H +ATOM 1030 HA ARG A 409 30.602 72.580 9.454 1.00 0.00 H +ATOM 1031 HB2 ARG A 409 31.395 73.942 7.096 1.00 0.00 H +ATOM 1032 HB3 ARG A 409 32.125 74.163 8.456 1.00 0.00 H +ATOM 1033 HG2 ARG A 409 32.625 71.754 8.398 1.00 0.00 H +ATOM 1034 HG3 ARG A 409 32.193 71.804 6.901 1.00 0.00 H +ATOM 1035 HD2 ARG A 409 34.491 72.109 6.934 1.00 0.00 H +ATOM 1036 HD3 ARG A 409 33.868 73.473 6.507 1.00 0.00 H +ATOM 1037 HE ARG A 409 34.511 73.117 9.153 1.00 0.00 H +ATOM 1038 HH11 ARG A 409 35.055 74.949 6.449 1.00 0.00 H +ATOM 1039 HH12 ARG A 409 35.856 76.005 7.129 1.00 0.00 H +ATOM 1040 HH21 ARG A 409 35.723 74.739 10.167 1.00 0.00 H +ATOM 1041 HH22 ARG A 409 36.258 75.878 9.370 1.00 0.00 H +ATOM 1042 N ASP A 410 28.502 74.690 8.607 1.00 0.00 N +ATOM 1043 CA ASP A 410 27.769 75.870 9.034 1.00 0.00 C +ATOM 1044 C ASP A 410 26.314 75.708 8.614 1.00 0.00 C +ATOM 1045 O ASP A 410 25.963 74.814 7.840 1.00 0.00 O +ATOM 1046 CB ASP A 410 28.385 77.137 8.439 1.00 0.00 C +ATOM 1047 CG ASP A 410 28.674 76.992 6.965 1.00 0.00 C +ATOM 1048 OD1 ASP A 410 27.714 76.864 6.187 1.00 0.00 O +ATOM 1049 OD2 ASP A 410 29.864 76.982 6.573 1.00 0.00 O +ATOM 1050 H ASP A 410 28.134 74.253 7.964 1.00 0.00 H +ATOM 1051 HA ASP A 410 27.817 75.960 9.999 1.00 0.00 H +ATOM 1052 HB2 ASP A 410 27.781 77.884 8.577 1.00 0.00 H +ATOM 1053 HB3 ASP A 410 29.207 77.347 8.909 1.00 0.00 H +ATOM 1054 N ALA A 411 25.474 76.594 9.149 1.00 0.00 N +ATOM 1055 CA ALA A 411 24.037 76.530 8.891 1.00 0.00 C +ATOM 1056 C ALA A 411 23.726 76.732 7.417 1.00 0.00 C +ATOM 1057 O ALA A 411 22.811 76.105 6.875 1.00 0.00 O +ATOM 1058 CB ALA A 411 23.322 77.590 9.725 1.00 0.00 C +ATOM 1059 H ALA A 411 25.717 77.239 9.664 1.00 0.00 H +ATOM 1060 HA ALA A 411 23.722 75.647 9.141 1.00 0.00 H +ATOM 1061 HB1 ALA A 411 22.368 77.548 9.554 1.00 0.00 H +ATOM 1062 HB2 ALA A 411 23.489 77.428 10.667 1.00 0.00 H +ATOM 1063 HB3 ALA A 411 23.654 78.469 9.485 1.00 0.00 H +ATOM 1064 N GLN A 412 24.480 77.605 6.754 1.00 0.00 N +ATOM 1065 CA GLN A 412 24.221 77.909 5.354 1.00 0.00 C +ATOM 1066 C GLN A 412 24.400 76.672 4.482 1.00 0.00 C +ATOM 1067 O GLN A 412 23.632 76.446 3.536 1.00 0.00 O +ATOM 1068 CB GLN A 412 25.161 79.027 4.895 1.00 0.00 C +ATOM 1069 CG GLN A 412 24.977 80.389 5.594 1.00 0.00 C +ATOM 1070 CD GLN A 412 25.334 80.420 7.089 1.00 0.00 C +ATOM 1071 OE1 GLN A 412 26.197 79.680 7.574 1.00 0.00 O +ATOM 1072 NE2 GLN A 412 24.654 81.294 7.826 1.00 0.00 N +ATOM 1073 H GLN A 412 25.144 78.030 7.097 1.00 0.00 H +ATOM 1074 HA GLN A 412 23.301 78.203 5.263 1.00 0.00 H +ATOM 1075 HB2 GLN A 412 26.075 78.734 5.031 1.00 0.00 H +ATOM 1076 HB3 GLN A 412 25.043 79.154 3.941 1.00 0.00 H +ATOM 1077 HG2 GLN A 412 25.521 81.047 5.134 1.00 0.00 H +ATOM 1078 HG3 GLN A 412 24.053 80.665 5.493 1.00 0.00 H +ATOM 1079 HE21 GLN A 412 24.059 81.795 7.459 1.00 0.00 H +ATOM 1080 HE22 GLN A 412 24.809 81.358 8.670 1.00 0.00 H +ATOM 1081 N GLU A 413 25.396 75.845 4.799 1.00 0.00 N +ATOM 1082 CA GLU A 413 25.613 74.631 4.027 1.00 0.00 C +ATOM 1083 C GLU A 413 24.457 73.655 4.216 1.00 0.00 C +ATOM 1084 O GLU A 413 23.994 73.023 3.259 1.00 0.00 O +ATOM 1085 CB GLU A 413 26.938 74.004 4.453 1.00 0.00 C +ATOM 1086 CG GLU A 413 27.395 72.946 3.488 1.00 0.00 C +ATOM 1087 CD GLU A 413 28.651 72.207 3.913 1.00 0.00 C +ATOM 1088 OE1 GLU A 413 29.341 72.608 4.879 1.00 0.00 O +ATOM 1089 OE2 GLU A 413 28.949 71.203 3.245 1.00 0.00 O +ATOM 1090 H GLU A 413 25.947 75.969 5.447 1.00 0.00 H +ATOM 1091 HA GLU A 413 25.653 74.850 3.083 1.00 0.00 H +ATOM 1092 HB2 GLU A 413 27.616 74.695 4.519 1.00 0.00 H +ATOM 1093 HB3 GLU A 413 26.842 73.615 5.337 1.00 0.00 H +ATOM 1094 HG2 GLU A 413 26.679 72.302 3.369 1.00 0.00 H +ATOM 1095 HG3 GLU A 413 27.553 73.358 2.624 1.00 0.00 H +ATOM 1096 N PHE A 414 23.988 73.508 5.454 1.00 0.00 N +ATOM 1097 CA PHE A 414 22.809 72.695 5.736 1.00 0.00 C +ATOM 1098 C PHE A 414 21.592 73.210 4.973 1.00 0.00 C +ATOM 1099 O PHE A 414 20.883 72.441 4.310 1.00 0.00 O +ATOM 1100 CB PHE A 414 22.571 72.720 7.248 1.00 0.00 C +ATOM 1101 CG PHE A 414 21.194 72.293 7.677 1.00 0.00 C +ATOM 1102 CD1 PHE A 414 20.895 70.964 7.898 1.00 0.00 C +ATOM 1103 CD2 PHE A 414 20.207 73.233 7.908 1.00 0.00 C +ATOM 1104 CE1 PHE A 414 19.636 70.581 8.319 1.00 0.00 C +ATOM 1105 CE2 PHE A 414 18.955 72.849 8.344 1.00 0.00 C +ATOM 1106 CZ PHE A 414 18.672 71.529 8.543 1.00 0.00 C +ATOM 1107 H PHE A 414 24.341 73.874 6.148 1.00 0.00 H +ATOM 1108 HA PHE A 414 22.955 71.782 5.441 1.00 0.00 H +ATOM 1109 HB2 PHE A 414 23.223 72.142 7.675 1.00 0.00 H +ATOM 1110 HB3 PHE A 414 22.733 73.619 7.573 1.00 0.00 H +ATOM 1111 HD1 PHE A 414 21.550 70.318 7.762 1.00 0.00 H +ATOM 1112 HD2 PHE A 414 20.389 74.134 7.768 1.00 0.00 H +ATOM 1113 HE1 PHE A 414 19.443 69.681 8.450 1.00 0.00 H +ATOM 1114 HE2 PHE A 414 18.302 73.492 8.503 1.00 0.00 H +ATOM 1115 HZ PHE A 414 17.825 71.273 8.830 1.00 0.00 H +ATOM 1116 N ALA A 415 21.334 74.516 5.051 1.00 0.00 N +ATOM 1117 CA ALA A 415 20.146 75.066 4.407 1.00 0.00 C +ATOM 1118 C ALA A 415 20.202 74.875 2.898 1.00 0.00 C +ATOM 1119 O ALA A 415 19.177 74.613 2.264 1.00 0.00 O +ATOM 1120 CB ALA A 415 20.009 76.545 4.763 1.00 0.00 C +ATOM 1121 H ALA A 415 21.825 75.089 5.464 1.00 0.00 H +ATOM 1122 HA ALA A 415 19.366 74.589 4.732 1.00 0.00 H +ATOM 1123 HB1 ALA A 415 19.219 76.909 4.334 1.00 0.00 H +ATOM 1124 HB2 ALA A 415 19.927 76.640 5.725 1.00 0.00 H +ATOM 1125 HB3 ALA A 415 20.794 77.026 4.456 1.00 0.00 H +ATOM 1126 N ALA A 416 21.391 74.988 2.307 1.00 0.00 N +ATOM 1127 CA ALA A 416 21.514 74.782 0.866 1.00 0.00 C +ATOM 1128 C ALA A 416 21.076 73.377 0.462 1.00 0.00 C +ATOM 1129 O ALA A 416 20.434 73.201 -0.580 1.00 0.00 O +ATOM 1130 CB ALA A 416 22.939 75.087 0.392 1.00 0.00 C +ATOM 1131 H ALA A 416 22.125 75.179 2.713 1.00 0.00 H +ATOM 1132 HA ALA A 416 20.915 75.404 0.424 1.00 0.00 H +ATOM 1133 HB1 ALA A 416 22.999 74.944 -0.566 1.00 0.00 H +ATOM 1134 HB2 ALA A 416 23.157 76.010 0.595 1.00 0.00 H +ATOM 1135 HB3 ALA A 416 23.564 74.500 0.846 1.00 0.00 H +ATOM 1136 N ASP A 417 21.407 72.363 1.268 1.00 0.00 N +ATOM 1137 CA ASP A 417 20.972 71.004 0.958 1.00 0.00 C +ATOM 1138 C ASP A 417 19.468 70.839 1.128 1.00 0.00 C +ATOM 1139 O ASP A 417 18.821 70.183 0.303 1.00 0.00 O +ATOM 1140 CB ASP A 417 21.690 69.988 1.837 1.00 0.00 C +ATOM 1141 CG ASP A 417 22.891 69.364 1.164 1.00 0.00 C +ATOM 1142 OD1 ASP A 417 23.217 69.717 0.008 1.00 0.00 O +ATOM 1143 OD2 ASP A 417 23.531 68.521 1.820 1.00 0.00 O +ATOM 1144 H ASP A 417 21.874 72.441 1.986 1.00 0.00 H +ATOM 1145 HA ASP A 417 21.198 70.844 0.028 1.00 0.00 H +ATOM 1146 HB2 ASP A 417 21.975 70.422 2.657 1.00 0.00 H +ATOM 1147 HB3 ASP A 417 21.067 69.288 2.088 1.00 0.00 H +ATOM 1148 N VAL A 418 18.889 71.394 2.198 1.00 0.00 N +ATOM 1149 CA VAL A 418 17.441 71.284 2.363 1.00 0.00 C +ATOM 1150 C VAL A 418 16.737 71.960 1.200 1.00 0.00 C +ATOM 1151 O VAL A 418 15.787 71.418 0.622 1.00 0.00 O +ATOM 1152 CB VAL A 418 16.981 71.844 3.722 1.00 0.00 C +ATOM 1153 CG1 VAL A 418 15.455 71.798 3.827 1.00 0.00 C +ATOM 1154 CG2 VAL A 418 17.639 71.081 4.863 1.00 0.00 C +ATOM 1155 H VAL A 418 19.302 71.823 2.818 1.00 0.00 H +ATOM 1156 HA VAL A 418 17.198 70.345 2.359 1.00 0.00 H +ATOM 1157 HB VAL A 418 17.257 72.772 3.789 1.00 0.00 H +ATOM 1158 HG11 VAL A 418 15.179 72.153 4.686 1.00 0.00 H +ATOM 1159 HG12 VAL A 418 15.065 72.332 3.117 1.00 0.00 H +ATOM 1160 HG13 VAL A 418 15.152 70.880 3.744 1.00 0.00 H +ATOM 1161 HG21 VAL A 418 17.340 71.445 5.711 1.00 0.00 H +ATOM 1162 HG22 VAL A 418 17.394 70.144 4.809 1.00 0.00 H +ATOM 1163 HG23 VAL A 418 18.603 71.167 4.797 1.00 0.00 H +ATOM 1164 N ARG A 419 17.207 73.147 0.815 1.00 0.00 N +ATOM 1165 CA ARG A 419 16.576 73.843 -0.295 1.00 0.00 C +ATOM 1166 C ARG A 419 16.802 73.129 -1.618 1.00 0.00 C +ATOM 1167 O ARG A 419 15.920 73.156 -2.481 1.00 0.00 O +ATOM 1168 CB ARG A 419 17.048 75.292 -0.328 1.00 0.00 C +ATOM 1169 CG ARG A 419 16.554 76.067 0.874 1.00 0.00 C +ATOM 1170 CD ARG A 419 17.294 77.359 1.047 1.00 0.00 C +ATOM 1171 NE ARG A 419 16.682 78.196 2.072 1.00 0.00 N +ATOM 1172 CZ ARG A 419 17.355 79.118 2.743 1.00 0.00 C +ATOM 1173 NH1 ARG A 419 18.644 79.307 2.493 1.00 0.00 N +ATOM 1174 NH2 ARG A 419 16.749 79.844 3.662 1.00 0.00 N +ATOM 1175 H ARG A 419 17.873 73.555 1.175 1.00 0.00 H +ATOM 1176 HA ARG A 419 15.616 73.840 -0.157 1.00 0.00 H +ATOM 1177 HB2 ARG A 419 18.017 75.317 -0.354 1.00 0.00 H +ATOM 1178 HB3 ARG A 419 16.732 75.718 -1.140 1.00 0.00 H +ATOM 1179 HG2 ARG A 419 15.606 76.248 0.775 1.00 0.00 H +ATOM 1180 HG3 ARG A 419 16.657 75.526 1.672 1.00 0.00 H +ATOM 1181 HD2 ARG A 419 18.216 77.175 1.287 1.00 0.00 H +ATOM 1182 HD3 ARG A 419 17.310 77.839 0.204 1.00 0.00 H +ATOM 1183 HE ARG A 419 15.848 78.086 2.248 1.00 0.00 H +ATOM 1184 HH11 ARG A 419 19.041 78.831 1.896 1.00 0.00 H +ATOM 1185 HH12 ARG A 419 19.083 79.905 2.928 1.00 0.00 H +ATOM 1186 HH21 ARG A 419 15.914 79.719 3.827 1.00 0.00 H +ATOM 1187 HH22 ARG A 419 17.189 80.442 4.096 1.00 0.00 H +ATOM 1188 N LEU A 420 17.965 72.498 -1.802 1.00 0.00 N +ATOM 1189 CA LEU A 420 18.207 71.691 -2.994 1.00 0.00 C +ATOM 1190 C LEU A 420 17.180 70.572 -3.110 1.00 0.00 C +ATOM 1191 O LEU A 420 16.646 70.303 -4.193 1.00 0.00 O +ATOM 1192 CB LEU A 420 19.617 71.109 -2.918 1.00 0.00 C +ATOM 1193 CG LEU A 420 19.967 70.041 -3.949 1.00 0.00 C +ATOM 1194 CD1 LEU A 420 19.922 70.622 -5.359 1.00 0.00 C +ATOM 1195 CD2 LEU A 420 21.343 69.474 -3.634 1.00 0.00 C +ATOM 1196 H LEU A 420 18.623 72.526 -1.249 1.00 0.00 H +ATOM 1197 HA LEU A 420 18.124 72.252 -3.781 1.00 0.00 H +ATOM 1198 HB2 LEU A 420 20.252 71.837 -3.007 1.00 0.00 H +ATOM 1199 HB3 LEU A 420 19.742 70.730 -2.034 1.00 0.00 H +ATOM 1200 HG LEU A 420 19.314 69.325 -3.907 1.00 0.00 H +ATOM 1201 HD11 LEU A 420 20.147 69.931 -6.001 1.00 0.00 H +ATOM 1202 HD12 LEU A 420 19.030 70.956 -5.543 1.00 0.00 H +ATOM 1203 HD13 LEU A 420 20.560 71.349 -5.430 1.00 0.00 H +ATOM 1204 HD21 LEU A 420 21.570 68.794 -4.287 1.00 0.00 H +ATOM 1205 HD22 LEU A 420 22.001 70.186 -3.666 1.00 0.00 H +ATOM 1206 HD23 LEU A 420 21.336 69.080 -2.747 1.00 0.00 H +ATOM 1207 N MET A 421 16.868 69.924 -1.990 1.00 0.00 N +ATOM 1208 CA MET A 421 15.850 68.883 -1.979 1.00 0.00 C +ATOM 1209 C MET A 421 14.519 69.413 -2.497 1.00 0.00 C +ATOM 1210 O MET A 421 13.864 68.781 -3.334 1.00 0.00 O +ATOM 1211 CB MET A 421 15.707 68.363 -0.553 1.00 0.00 C +ATOM 1212 CG MET A 421 14.664 67.296 -0.362 1.00 0.00 C +ATOM 1213 SD MET A 421 14.466 66.886 1.383 1.00 0.00 S +ATOM 1214 CE MET A 421 13.521 68.304 1.927 1.00 0.00 C +ATOM 1215 H MET A 421 17.235 70.074 -1.227 1.00 0.00 H +ATOM 1216 HA MET A 421 16.119 68.160 -2.568 1.00 0.00 H +ATOM 1217 HB2 MET A 421 16.564 68.013 -0.264 1.00 0.00 H +ATOM 1218 HB3 MET A 421 15.495 69.110 0.029 1.00 0.00 H +ATOM 1219 HG2 MET A 421 13.817 67.599 -0.724 1.00 0.00 H +ATOM 1220 HG3 MET A 421 14.916 66.501 -0.857 1.00 0.00 H +ATOM 1221 HE1 MET A 421 13.332 68.223 2.875 1.00 0.00 H +ATOM 1222 HE2 MET A 421 14.031 69.114 1.767 1.00 0.00 H +ATOM 1223 HE3 MET A 421 12.687 68.345 1.434 1.00 0.00 H +ATOM 1224 N PHE A 422 14.092 70.576 -2.004 1.00 0.00 N +ATOM 1225 CA PHE A 422 12.833 71.143 -2.477 1.00 0.00 C +ATOM 1226 C PHE A 422 12.929 71.565 -3.938 1.00 0.00 C +ATOM 1227 O PHE A 422 12.011 71.299 -4.725 1.00 0.00 O +ATOM 1228 CB PHE A 422 12.419 72.313 -1.588 1.00 0.00 C +ATOM 1229 CG PHE A 422 12.051 71.907 -0.192 1.00 0.00 C +ATOM 1230 CD1 PHE A 422 11.113 70.912 0.023 1.00 0.00 C +ATOM 1231 CD2 PHE A 422 12.635 72.520 0.905 1.00 0.00 C +ATOM 1232 CE1 PHE A 422 10.757 70.526 1.300 1.00 0.00 C +ATOM 1233 CE2 PHE A 422 12.272 72.135 2.194 1.00 0.00 C +ATOM 1234 CZ PHE A 422 11.333 71.141 2.379 1.00 0.00 C +ATOM 1235 H PHE A 422 14.505 71.041 -1.410 1.00 0.00 H +ATOM 1236 HA PHE A 422 12.148 70.458 -2.422 1.00 0.00 H +ATOM 1237 HB2 PHE A 422 13.147 72.953 -1.549 1.00 0.00 H +ATOM 1238 HB3 PHE A 422 11.664 72.767 -1.994 1.00 0.00 H +ATOM 1239 HD1 PHE A 422 10.715 70.495 -0.707 1.00 0.00 H +ATOM 1240 HD2 PHE A 422 13.269 73.189 0.781 1.00 0.00 H +ATOM 1241 HE1 PHE A 422 10.129 69.852 1.426 1.00 0.00 H +ATOM 1242 HE2 PHE A 422 12.663 72.548 2.930 1.00 0.00 H +ATOM 1243 HZ PHE A 422 11.090 70.888 3.240 1.00 0.00 H +ATOM 1244 N SER A 423 14.041 72.201 -4.322 1.00 0.00 N +ATOM 1245 CA SER A 423 14.209 72.656 -5.699 1.00 0.00 C +ATOM 1246 C SER A 423 14.148 71.500 -6.681 1.00 0.00 C +ATOM 1247 O SER A 423 13.553 71.630 -7.760 1.00 0.00 O +ATOM 1248 CB SER A 423 15.536 73.387 -5.857 1.00 0.00 C +ATOM 1249 OG SER A 423 15.554 74.562 -5.082 1.00 0.00 O +ATOM 1250 H SER A 423 14.703 72.376 -3.802 1.00 0.00 H +ATOM 1251 HA SER A 423 13.478 73.262 -5.896 1.00 0.00 H +ATOM 1252 HB2 SER A 423 16.264 72.806 -5.588 1.00 0.00 H +ATOM 1253 HB3 SER A 423 15.679 73.608 -6.791 1.00 0.00 H +ATOM 1254 HG SER A 423 15.775 74.375 -4.294 1.00 0.00 H +ATOM 1255 N ASN A 424 14.744 70.358 -6.326 1.00 0.00 N +ATOM 1256 CA ASN A 424 14.669 69.193 -7.205 1.00 0.00 C +ATOM 1257 C ASN A 424 13.221 68.781 -7.427 1.00 0.00 C +ATOM 1258 O ASN A 424 12.818 68.435 -8.544 1.00 0.00 O +ATOM 1259 CB ASN A 424 15.430 68.021 -6.594 1.00 0.00 C +ATOM 1260 CG ASN A 424 16.925 68.204 -6.618 1.00 0.00 C +ATOM 1261 OD1 ASN A 424 17.457 69.020 -7.359 1.00 0.00 O +ATOM 1262 ND2 ASN A 424 17.616 67.412 -5.820 1.00 0.00 N +ATOM 1263 H ASN A 424 15.186 70.240 -5.598 1.00 0.00 H +ATOM 1264 HA ASN A 424 15.068 69.433 -8.056 1.00 0.00 H +ATOM 1265 HB2 ASN A 424 15.140 67.898 -5.676 1.00 0.00 H +ATOM 1266 HB3 ASN A 424 15.202 67.210 -7.074 1.00 0.00 H +ATOM 1267 HD21 ASN A 424 18.475 67.458 -5.807 1.00 0.00 H +ATOM 1268 HD22 ASN A 424 17.208 66.850 -5.313 1.00 0.00 H +ATOM 1269 N CYS A 425 12.421 68.821 -6.364 1.00 0.00 N +ATOM 1270 CA CYS A 425 11.006 68.492 -6.473 1.00 0.00 C +ATOM 1271 C CYS A 425 10.282 69.471 -7.391 1.00 0.00 C +ATOM 1272 O CYS A 425 9.489 69.059 -8.245 1.00 0.00 O +ATOM 1273 CB CYS A 425 10.396 68.478 -5.072 1.00 0.00 C +ATOM 1274 SG CYS A 425 8.700 67.926 -4.984 1.00 0.00 S +ATOM 1275 H CYS A 425 12.679 69.036 -5.572 1.00 0.00 H +ATOM 1276 HA CYS A 425 10.906 67.613 -6.872 1.00 0.00 H +ATOM 1277 HB2 CYS A 425 10.937 67.906 -4.505 1.00 0.00 H +ATOM 1278 HB3 CYS A 425 10.449 69.374 -4.703 1.00 0.00 H +ATOM 1279 HG CYS A 425 8.360 67.505 -6.055 1.00 0.00 H +ATOM 1280 N TYR A 426 10.548 70.774 -7.231 1.00 0.00 N +ATOM 1281 CA TYR A 426 9.929 71.781 -8.085 1.00 0.00 C +ATOM 1282 C TYR A 426 10.411 71.672 -9.523 1.00 0.00 C +ATOM 1283 O TYR A 426 9.670 72.026 -10.448 1.00 0.00 O +ATOM 1284 CB TYR A 426 10.236 73.186 -7.565 1.00 0.00 C +ATOM 1285 CG TYR A 426 9.840 73.435 -6.130 1.00 0.00 C +ATOM 1286 CD1 TYR A 426 8.721 72.830 -5.578 1.00 0.00 C +ATOM 1287 CD2 TYR A 426 10.602 74.266 -5.321 1.00 0.00 C +ATOM 1288 CE1 TYR A 426 8.365 73.059 -4.257 1.00 0.00 C +ATOM 1289 CE2 TYR A 426 10.252 74.505 -4.003 1.00 0.00 C +ATOM 1290 CZ TYR A 426 9.141 73.889 -3.478 1.00 0.00 C +ATOM 1291 OH TYR A 426 8.775 74.095 -2.165 1.00 0.00 O +ATOM 1292 H TYR A 426 11.082 71.089 -6.635 1.00 0.00 H +ATOM 1293 HA TYR A 426 8.972 71.622 -8.065 1.00 0.00 H +ATOM 1294 HB2 TYR A 426 11.188 73.350 -7.657 1.00 0.00 H +ATOM 1295 HB3 TYR A 426 9.781 73.831 -8.129 1.00 0.00 H +ATOM 1296 HD1 TYR A 426 8.202 72.263 -6.101 1.00 0.00 H +ATOM 1297 HD2 TYR A 426 11.363 74.670 -5.671 1.00 0.00 H +ATOM 1298 HE1 TYR A 426 7.607 72.655 -3.900 1.00 0.00 H +ATOM 1299 HE2 TYR A 426 10.764 75.077 -3.478 1.00 0.00 H +ATOM 1300 HH TYR A 426 8.154 73.568 -1.961 1.00 0.00 H +ATOM 1301 N LYS A 427 11.641 71.199 -9.730 1.00 0.00 N +ATOM 1302 CA LYS A 427 12.187 71.086 -11.080 1.00 0.00 C +ATOM 1303 C LYS A 427 11.574 69.907 -11.825 1.00 0.00 C +ATOM 1304 O LYS A 427 11.193 70.032 -12.996 1.00 0.00 O +ATOM 1305 CB LYS A 427 13.707 70.921 -11.015 1.00 0.00 C +ATOM 1306 CG LYS A 427 14.348 70.787 -12.393 1.00 0.00 C +ATOM 1307 CD LYS A 427 15.859 70.652 -12.339 1.00 0.00 C +ATOM 1308 CE LYS A 427 16.451 70.911 -13.727 1.00 0.00 C +ATOM 1309 NZ LYS A 427 17.908 70.612 -13.814 1.00 0.00 N +ATOM 1310 H LYS A 427 12.172 70.940 -9.105 1.00 0.00 H +ATOM 1311 HA LYS A 427 11.968 71.898 -11.562 1.00 0.00 H +ATOM 1312 HB2 LYS A 427 14.092 71.685 -10.557 1.00 0.00 H +ATOM 1313 HB3 LYS A 427 13.920 70.136 -10.486 1.00 0.00 H +ATOM 1314 HG2 LYS A 427 13.976 70.012 -12.842 1.00 0.00 H +ATOM 1315 HG3 LYS A 427 14.117 71.563 -12.927 1.00 0.00 H +ATOM 1316 HD2 LYS A 427 16.226 71.282 -11.699 1.00 0.00 H +ATOM 1317 HD3 LYS A 427 16.102 69.764 -12.035 1.00 0.00 H +ATOM 1318 HE2 LYS A 427 15.977 70.371 -14.379 1.00 0.00 H +ATOM 1319 HE3 LYS A 427 16.303 71.839 -13.966 1.00 0.00 H +ATOM 1320 HZ1 LYS A 427 18.346 71.343 -14.071 1.00 0.00 H +ATOM 1321 HZ2 LYS A 427 18.206 70.352 -13.017 1.00 0.00 H +ATOM 1322 HZ3 LYS A 427 18.043 69.962 -14.407 1.00 0.00 H +ATOM 1323 N TYR A 428 11.450 68.761 -11.156 1.00 0.00 N +ATOM 1324 CA TYR A 428 11.097 67.531 -11.853 1.00 0.00 C +ATOM 1325 C TYR A 428 9.595 67.423 -12.094 1.00 0.00 C +ATOM 1326 O TYR A 428 9.168 66.926 -13.145 1.00 0.00 O +ATOM 1327 CB TYR A 428 11.594 66.312 -11.060 1.00 0.00 C +ATOM 1328 CG TYR A 428 11.215 65.042 -11.780 1.00 0.00 C +ATOM 1329 CD1 TYR A 428 10.086 64.320 -11.418 1.00 0.00 C +ATOM 1330 CD2 TYR A 428 11.947 64.608 -12.880 1.00 0.00 C +ATOM 1331 CE1 TYR A 428 9.709 63.194 -12.118 1.00 0.00 C +ATOM 1332 CE2 TYR A 428 11.582 63.477 -13.588 1.00 0.00 C +ATOM 1333 CZ TYR A 428 10.464 62.779 -13.200 1.00 0.00 C +ATOM 1334 OH TYR A 428 10.076 61.657 -13.898 1.00 0.00 O +ATOM 1335 H TYR A 428 11.565 68.677 -10.308 1.00 0.00 H +ATOM 1336 HA TYR A 428 11.532 67.552 -12.720 1.00 0.00 H +ATOM 1337 HB2 TYR A 428 12.557 66.357 -10.952 1.00 0.00 H +ATOM 1338 HB3 TYR A 428 11.208 66.316 -10.170 1.00 0.00 H +ATOM 1339 HD1 TYR A 428 9.576 64.600 -10.692 1.00 0.00 H +ATOM 1340 HD2 TYR A 428 12.698 65.088 -13.145 1.00 0.00 H +ATOM 1341 HE1 TYR A 428 8.952 62.717 -11.864 1.00 0.00 H +ATOM 1342 HE2 TYR A 428 12.086 63.193 -14.316 1.00 0.00 H +ATOM 1343 HH TYR A 428 10.750 61.295 -14.244 1.00 0.00 H +ATOM 1344 N ASN A 429 8.788 67.862 -11.144 1.00 0.00 N +ATOM 1345 CA ASN A 429 7.366 67.539 -11.166 1.00 0.00 C +ATOM 1346 C ASN A 429 6.546 68.703 -11.707 1.00 0.00 C +ATOM 1347 O ASN A 429 6.918 69.865 -11.529 1.00 0.00 O +ATOM 1348 CB ASN A 429 6.882 67.242 -9.743 1.00 0.00 C +ATOM 1349 CG ASN A 429 7.575 66.056 -9.134 1.00 0.00 C +ATOM 1350 OD1 ASN A 429 7.237 64.909 -9.440 1.00 0.00 O +ATOM 1351 ND2 ASN A 429 8.548 66.312 -8.268 1.00 0.00 N +ATOM 1352 H ASN A 429 9.038 68.346 -10.479 1.00 0.00 H +ATOM 1353 HA ASN A 429 7.248 66.766 -11.740 1.00 0.00 H +ATOM 1354 HB2 ASN A 429 7.031 68.021 -9.185 1.00 0.00 H +ATOM 1355 HB3 ASN A 429 5.925 67.082 -9.757 1.00 0.00 H +ATOM 1356 HD21 ASN A 429 8.972 65.664 -7.894 1.00 0.00 H +ATOM 1357 HD22 ASN A 429 8.754 67.126 -8.081 1.00 0.00 H +ATOM 1358 N PRO A 430 5.417 68.419 -12.355 1.00 0.00 N +ATOM 1359 CA PRO A 430 4.502 69.495 -12.720 1.00 0.00 C +ATOM 1360 C PRO A 430 4.027 70.211 -11.473 1.00 0.00 C +ATOM 1361 O PRO A 430 3.865 69.592 -10.405 1.00 0.00 O +ATOM 1362 CB PRO A 430 3.345 68.758 -13.410 1.00 0.00 C +ATOM 1363 CG PRO A 430 3.889 67.435 -13.793 1.00 0.00 C +ATOM 1364 CD PRO A 430 4.918 67.096 -12.766 1.00 0.00 C +ATOM 1365 HA PRO A 430 4.902 70.172 -13.288 1.00 0.00 H +ATOM 1366 HB2 PRO A 430 2.586 68.664 -12.813 1.00 0.00 H +ATOM 1367 HB3 PRO A 430 3.035 69.247 -14.189 1.00 0.00 H +ATOM 1368 HG2 PRO A 430 3.188 66.765 -13.815 1.00 0.00 H +ATOM 1369 HG3 PRO A 430 4.281 67.465 -14.680 1.00 0.00 H +ATOM 1370 HD2 PRO A 430 4.535 66.608 -12.020 1.00 0.00 H +ATOM 1371 HD3 PRO A 430 5.625 66.543 -13.134 1.00 0.00 H +ATOM 1372 N PRO A 431 3.782 71.522 -11.560 1.00 0.00 N +ATOM 1373 CA PRO A 431 3.470 72.293 -10.347 1.00 0.00 C +ATOM 1374 C PRO A 431 2.158 71.909 -9.681 1.00 0.00 C +ATOM 1375 O PRO A 431 1.945 72.300 -8.529 1.00 0.00 O +ATOM 1376 CB PRO A 431 3.460 73.749 -10.838 1.00 0.00 C +ATOM 1377 CG PRO A 431 3.220 73.650 -12.312 1.00 0.00 C +ATOM 1378 CD PRO A 431 3.859 72.371 -12.760 1.00 0.00 C +ATOM 1379 HA PRO A 431 4.121 72.124 -9.648 1.00 0.00 H +ATOM 1380 HB2 PRO A 431 2.763 74.264 -10.401 1.00 0.00 H +ATOM 1381 HB3 PRO A 431 4.302 74.191 -10.647 1.00 0.00 H +ATOM 1382 HG2 PRO A 431 2.270 73.649 -12.508 1.00 0.00 H +ATOM 1383 HG3 PRO A 431 3.605 74.410 -12.777 1.00 0.00 H +ATOM 1384 HD2 PRO A 431 3.386 71.977 -13.509 1.00 0.00 H +ATOM 1385 HD3 PRO A 431 4.776 72.508 -13.044 1.00 0.00 H +ATOM 1386 N ASP A 432 1.285 71.157 -10.350 1.00 0.00 N +ATOM 1387 CA ASP A 432 0.029 70.714 -9.756 1.00 0.00 C +ATOM 1388 C ASP A 432 0.104 69.307 -9.164 1.00 0.00 C +ATOM 1389 O ASP A 432 -0.919 68.783 -8.713 1.00 0.00 O +ATOM 1390 CB ASP A 432 -1.119 70.824 -10.768 1.00 0.00 C +ATOM 1391 CG ASP A 432 -0.916 69.947 -11.993 1.00 0.00 C +ATOM 1392 OD1 ASP A 432 0.229 69.519 -12.254 1.00 0.00 O +ATOM 1393 OD2 ASP A 432 -1.910 69.691 -12.706 1.00 0.00 O +ATOM 1394 H ASP A 432 1.406 70.891 -11.159 1.00 0.00 H +ATOM 1395 HA ASP A 432 -0.148 71.311 -9.012 1.00 0.00 H +ATOM 1396 HB2 ASP A 432 -1.951 70.578 -10.334 1.00 0.00 H +ATOM 1397 HB3 ASP A 432 -1.209 71.748 -11.049 1.00 0.00 H +ATOM 1398 N HIS A 433 1.285 68.691 -9.150 1.00 0.00 N +ATOM 1399 CA HIS A 433 1.450 67.361 -8.576 1.00 0.00 C +ATOM 1400 C HIS A 433 1.302 67.426 -7.057 1.00 0.00 C +ATOM 1401 O HIS A 433 1.724 68.390 -6.415 1.00 0.00 O +ATOM 1402 CB HIS A 433 2.842 66.834 -8.949 1.00 0.00 C +ATOM 1403 CG HIS A 433 3.036 65.358 -8.746 1.00 0.00 C +ATOM 1404 ND1 HIS A 433 2.931 64.746 -7.515 1.00 0.00 N +ATOM 1405 CD2 HIS A 433 3.365 64.378 -9.622 1.00 0.00 C +ATOM 1406 CE1 HIS A 433 3.171 63.453 -7.644 1.00 0.00 C +ATOM 1407 NE2 HIS A 433 3.435 63.203 -8.914 1.00 0.00 N +ATOM 1408 H HIS A 433 2.007 69.031 -9.471 1.00 0.00 H +ATOM 1409 HA HIS A 433 0.770 66.764 -8.925 1.00 0.00 H +ATOM 1410 HB2 HIS A 433 3.014 67.044 -9.880 1.00 0.00 H +ATOM 1411 HB3 HIS A 433 3.505 67.309 -8.424 1.00 0.00 H +ATOM 1412 HD1 HIS A 433 2.739 65.144 -6.777 1.00 0.00 H +ATOM 1413 HD2 HIS A 433 3.516 64.482 -10.534 1.00 0.00 H +ATOM 1414 HE1 HIS A 433 3.157 62.826 -6.958 1.00 0.00 H +ATOM 1415 HE2 HIS A 433 3.620 62.431 -9.244 1.00 0.00 H +ATOM 1416 N ASP A 434 0.692 66.384 -6.480 1.00 0.00 N +ATOM 1417 CA ASP A 434 0.528 66.328 -5.030 1.00 0.00 C +ATOM 1418 C ASP A 434 1.859 66.445 -4.302 1.00 0.00 C +ATOM 1419 O ASP A 434 1.920 67.040 -3.220 1.00 0.00 O +ATOM 1420 CB ASP A 434 -0.166 65.028 -4.625 1.00 0.00 C +ATOM 1421 CG ASP A 434 -1.619 64.996 -5.035 1.00 0.00 C +ATOM 1422 OD1 ASP A 434 -2.257 66.072 -5.044 1.00 0.00 O +ATOM 1423 OD2 ASP A 434 -2.117 63.894 -5.351 1.00 0.00 O +ATOM 1424 H ASP A 434 0.371 65.710 -6.907 1.00 0.00 H +ATOM 1425 HA ASP A 434 -0.021 67.085 -4.773 1.00 0.00 H +ATOM 1426 HB2 ASP A 434 0.298 64.278 -5.029 1.00 0.00 H +ATOM 1427 HB3 ASP A 434 -0.102 64.917 -3.664 1.00 0.00 H +ATOM 1428 N VAL A 435 2.934 65.898 -4.875 1.00 0.00 N +ATOM 1429 CA VAL A 435 4.202 65.949 -4.156 1.00 0.00 C +ATOM 1430 C VAL A 435 4.704 67.379 -4.055 1.00 0.00 C +ATOM 1431 O VAL A 435 5.397 67.735 -3.095 1.00 0.00 O +ATOM 1432 CB VAL A 435 5.244 64.975 -4.738 1.00 0.00 C +ATOM 1433 CG1 VAL A 435 5.843 65.510 -6.039 1.00 0.00 C +ATOM 1434 CG2 VAL A 435 6.325 64.718 -3.700 1.00 0.00 C +ATOM 1435 H VAL A 435 2.951 65.511 -5.643 1.00 0.00 H +ATOM 1436 HA VAL A 435 4.047 65.640 -3.250 1.00 0.00 H +ATOM 1437 HB VAL A 435 4.805 64.137 -4.954 1.00 0.00 H +ATOM 1438 HG11 VAL A 435 6.494 64.877 -6.380 1.00 0.00 H +ATOM 1439 HG12 VAL A 435 5.138 65.633 -6.694 1.00 0.00 H +ATOM 1440 HG13 VAL A 435 6.278 66.360 -5.870 1.00 0.00 H +ATOM 1441 HG21 VAL A 435 6.983 64.105 -4.063 1.00 0.00 H +ATOM 1442 HG22 VAL A 435 6.757 65.555 -3.468 1.00 0.00 H +ATOM 1443 HG23 VAL A 435 5.926 64.330 -2.906 1.00 0.00 H +ATOM 1444 N VAL A 436 4.352 68.224 -5.025 1.00 0.00 N +ATOM 1445 CA VAL A 436 4.767 69.622 -4.993 1.00 0.00 C +ATOM 1446 C VAL A 436 4.015 70.375 -3.907 1.00 0.00 C +ATOM 1447 O VAL A 436 4.591 71.213 -3.202 1.00 0.00 O +ATOM 1448 CB VAL A 436 4.599 70.261 -6.382 1.00 0.00 C +ATOM 1449 CG1 VAL A 436 4.813 71.777 -6.310 1.00 0.00 C +ATOM 1450 CG2 VAL A 436 5.560 69.623 -7.373 1.00 0.00 C +ATOM 1451 H VAL A 436 3.875 68.006 -5.707 1.00 0.00 H +ATOM 1452 HA VAL A 436 5.710 69.673 -4.769 1.00 0.00 H +ATOM 1453 HB VAL A 436 3.693 70.102 -6.689 1.00 0.00 H +ATOM 1454 HG11 VAL A 436 4.703 72.162 -7.194 1.00 0.00 H +ATOM 1455 HG12 VAL A 436 4.163 72.167 -5.705 1.00 0.00 H +ATOM 1456 HG13 VAL A 436 5.708 71.963 -5.986 1.00 0.00 H +ATOM 1457 HG21 VAL A 436 5.446 70.033 -8.245 1.00 0.00 H +ATOM 1458 HG22 VAL A 436 6.472 69.756 -7.071 1.00 0.00 H +ATOM 1459 HG23 VAL A 436 5.376 68.673 -7.437 1.00 0.00 H +ATOM 1460 N ALA A 437 2.722 70.078 -3.733 1.00 0.00 N +ATOM 1461 CA ALA A 437 1.974 70.686 -2.637 1.00 0.00 C +ATOM 1462 C ALA A 437 2.567 70.290 -1.294 1.00 0.00 C +ATOM 1463 O ALA A 437 2.634 71.106 -0.367 1.00 0.00 O +ATOM 1464 CB ALA A 437 0.500 70.284 -2.715 1.00 0.00 C +ATOM 1465 H ALA A 437 2.271 69.539 -4.229 1.00 0.00 H +ATOM 1466 HA ALA A 437 2.037 71.650 -2.720 1.00 0.00 H +ATOM 1467 HB1 ALA A 437 0.014 70.693 -1.982 1.00 0.00 H +ATOM 1468 HB2 ALA A 437 0.127 70.584 -3.558 1.00 0.00 H +ATOM 1469 HB3 ALA A 437 0.424 69.319 -2.654 1.00 0.00 H +ATOM 1470 N MET A 438 3.006 69.037 -1.172 1.00 0.00 N +ATOM 1471 CA MET A 438 3.653 68.601 0.057 1.00 0.00 C +ATOM 1472 C MET A 438 4.985 69.301 0.258 1.00 0.00 C +ATOM 1473 O MET A 438 5.300 69.721 1.377 1.00 0.00 O +ATOM 1474 CB MET A 438 3.854 67.090 0.054 1.00 0.00 C +ATOM 1475 CG MET A 438 2.551 66.322 0.084 1.00 0.00 C +ATOM 1476 SD MET A 438 2.790 64.575 -0.228 1.00 0.00 S +ATOM 1477 CE MET A 438 2.826 63.834 1.345 1.00 0.00 C +ATOM 1478 H MET A 438 2.939 68.434 -1.782 1.00 0.00 H +ATOM 1479 HA MET A 438 3.070 68.839 0.794 1.00 0.00 H +ATOM 1480 HB2 MET A 438 4.355 66.837 -0.737 1.00 0.00 H +ATOM 1481 HB3 MET A 438 4.390 66.838 0.822 1.00 0.00 H +ATOM 1482 HG2 MET A 438 2.128 66.440 0.949 1.00 0.00 H +ATOM 1483 HG3 MET A 438 1.946 66.688 -0.580 1.00 0.00 H +ATOM 1484 HE1 MET A 438 2.954 62.877 1.249 1.00 0.00 H +ATOM 1485 HE2 MET A 438 3.557 64.207 1.862 1.00 0.00 H +ATOM 1486 HE3 MET A 438 1.987 64.003 1.802 1.00 0.00 H +ATOM 1487 N ALA A 439 5.770 69.443 -0.817 1.00 0.00 N +ATOM 1488 CA ALA A 439 7.041 70.154 -0.733 1.00 0.00 C +ATOM 1489 C ALA A 439 6.840 71.581 -0.251 1.00 0.00 C +ATOM 1490 O ALA A 439 7.580 72.066 0.611 1.00 0.00 O +ATOM 1491 CB ALA A 439 7.741 70.157 -2.090 1.00 0.00 C +ATOM 1492 H ALA A 439 5.582 69.135 -1.598 1.00 0.00 H +ATOM 1493 HA ALA A 439 7.599 69.690 -0.089 1.00 0.00 H +ATOM 1494 HB1 ALA A 439 8.583 70.633 -2.019 1.00 0.00 H +ATOM 1495 HB2 ALA A 439 7.909 69.244 -2.370 1.00 0.00 H +ATOM 1496 HB3 ALA A 439 7.176 70.597 -2.745 1.00 0.00 H +ATOM 1497 N ARG A 440 5.853 72.279 -0.819 1.00 0.00 N +ATOM 1498 CA ARG A 440 5.618 73.666 -0.425 1.00 0.00 C +ATOM 1499 C ARG A 440 5.293 73.773 1.057 1.00 0.00 C +ATOM 1500 O ARG A 440 5.768 74.687 1.739 1.00 0.00 O +ATOM 1501 CB ARG A 440 4.483 74.283 -1.241 1.00 0.00 C +ATOM 1502 CG ARG A 440 4.770 74.542 -2.719 1.00 0.00 C +ATOM 1503 CD ARG A 440 3.629 75.386 -3.295 1.00 0.00 C +ATOM 1504 NE ARG A 440 3.675 75.556 -4.741 1.00 0.00 N +ATOM 1505 CZ ARG A 440 2.897 74.885 -5.586 1.00 0.00 C +ATOM 1506 NH1 ARG A 440 2.025 74.003 -5.117 1.00 0.00 N +ATOM 1507 NH2 ARG A 440 2.987 75.090 -6.890 1.00 0.00 N +ATOM 1508 H ARG A 440 5.320 71.974 -1.421 1.00 0.00 H +ATOM 1509 HA ARG A 440 6.437 74.155 -0.601 1.00 0.00 H +ATOM 1510 HB2 ARG A 440 3.712 73.698 -1.179 1.00 0.00 H +ATOM 1511 HB3 ARG A 440 4.234 75.125 -0.828 1.00 0.00 H +ATOM 1512 HG2 ARG A 440 5.616 75.004 -2.822 1.00 0.00 H +ATOM 1513 HG3 ARG A 440 4.845 73.703 -3.200 1.00 0.00 H +ATOM 1514 HD2 ARG A 440 2.784 74.974 -3.056 1.00 0.00 H +ATOM 1515 HD3 ARG A 440 3.646 76.261 -2.877 1.00 0.00 H +ATOM 1516 HE ARG A 440 4.236 76.121 -5.066 1.00 0.00 H +ATOM 1517 HH11 ARG A 440 1.964 73.867 -4.270 1.00 0.00 H +ATOM 1518 HH12 ARG A 440 1.520 73.567 -5.660 1.00 0.00 H +ATOM 1519 HH21 ARG A 440 3.552 75.661 -7.198 1.00 0.00 H +ATOM 1520 HH22 ARG A 440 2.481 74.652 -7.430 1.00 0.00 H +ATOM 1521 N LYS A 441 4.493 72.846 1.574 1.00 0.00 N +ATOM 1522 CA LYS A 441 4.148 72.874 2.993 1.00 0.00 C +ATOM 1523 C LYS A 441 5.358 72.579 3.870 1.00 0.00 C +ATOM 1524 O LYS A 441 5.591 73.271 4.868 1.00 0.00 O +ATOM 1525 CB LYS A 441 3.024 71.883 3.272 1.00 0.00 C +ATOM 1526 CG LYS A 441 1.704 72.340 2.684 1.00 0.00 C +ATOM 1527 CD LYS A 441 0.674 71.230 2.659 1.00 0.00 C +ATOM 1528 CE LYS A 441 0.262 70.810 4.057 1.00 0.00 C +ATOM 1529 NZ LYS A 441 -0.840 69.807 3.973 1.00 0.00 N +ATOM 1530 H LYS A 441 4.143 72.200 1.128 1.00 0.00 H +ATOM 1531 HA LYS A 441 3.844 73.768 3.213 1.00 0.00 H +ATOM 1532 HB2 LYS A 441 3.259 71.017 2.903 1.00 0.00 H +ATOM 1533 HB3 LYS A 441 2.927 71.767 4.230 1.00 0.00 H +ATOM 1534 HG2 LYS A 441 1.362 73.085 3.202 1.00 0.00 H +ATOM 1535 HG3 LYS A 441 1.849 72.665 1.782 1.00 0.00 H +ATOM 1536 HD2 LYS A 441 -0.108 71.526 2.167 1.00 0.00 H +ATOM 1537 HD3 LYS A 441 1.035 70.465 2.185 1.00 0.00 H +ATOM 1538 HE2 LYS A 441 1.021 70.432 4.528 1.00 0.00 H +ATOM 1539 HE3 LYS A 441 -0.030 71.583 4.564 1.00 0.00 H +ATOM 1540 HZ1 LYS A 441 -1.569 70.133 4.367 1.00 0.00 H +ATOM 1541 HZ2 LYS A 441 -1.018 69.632 3.119 1.00 0.00 H +ATOM 1542 HZ3 LYS A 441 -0.591 69.057 4.384 1.00 0.00 H +ATOM 1543 N LEU A 442 6.146 71.564 3.512 1.00 0.00 N +ATOM 1544 CA LEU A 442 7.324 71.254 4.311 1.00 0.00 C +ATOM 1545 C LEU A 442 8.358 72.365 4.216 1.00 0.00 C +ATOM 1546 O LEU A 442 9.028 72.677 5.209 1.00 0.00 O +ATOM 1547 CB LEU A 442 7.924 69.917 3.895 1.00 0.00 C +ATOM 1548 CG LEU A 442 8.910 69.343 4.916 1.00 0.00 C +ATOM 1549 CD1 LEU A 442 8.181 68.989 6.215 1.00 0.00 C +ATOM 1550 CD2 LEU A 442 9.639 68.142 4.332 1.00 0.00 C +ATOM 1551 H LEU A 442 6.019 71.057 2.829 1.00 0.00 H +ATOM 1552 HA LEU A 442 7.046 71.185 5.238 1.00 0.00 H +ATOM 1553 HB2 LEU A 442 7.207 69.279 3.755 1.00 0.00 H +ATOM 1554 HB3 LEU A 442 8.377 70.025 3.044 1.00 0.00 H +ATOM 1555 HG LEU A 442 9.577 70.015 5.127 1.00 0.00 H +ATOM 1556 HD11 LEU A 442 8.815 68.627 6.854 1.00 0.00 H +ATOM 1557 HD12 LEU A 442 7.771 69.787 6.584 1.00 0.00 H +ATOM 1558 HD13 LEU A 442 7.494 68.329 6.031 1.00 0.00 H +ATOM 1559 HD21 LEU A 442 10.259 67.789 4.989 1.00 0.00 H +ATOM 1560 HD22 LEU A 442 8.995 67.456 4.095 1.00 0.00 H +ATOM 1561 HD23 LEU A 442 10.128 68.414 3.539 1.00 0.00 H +ATOM 1562 N GLN A 443 8.475 73.003 3.050 1.00 0.00 N +ATOM 1563 CA GLN A 443 9.408 74.117 2.934 1.00 0.00 C +ATOM 1564 C GLN A 443 8.954 75.312 3.762 1.00 0.00 C +ATOM 1565 O GLN A 443 9.792 76.032 4.321 1.00 0.00 O +ATOM 1566 CB GLN A 443 9.649 74.514 1.475 1.00 0.00 C +ATOM 1567 CG GLN A 443 10.687 75.632 1.387 1.00 0.00 C +ATOM 1568 CD GLN A 443 11.383 75.717 0.056 1.00 0.00 C +ATOM 1569 OE1 GLN A 443 10.867 75.263 -0.958 1.00 0.00 O +ATOM 1570 NE2 GLN A 443 12.572 76.306 0.048 1.00 0.00 N +ATOM 1571 H GLN A 443 8.036 72.812 2.335 1.00 0.00 H +ATOM 1572 HA GLN A 443 10.257 73.813 3.292 1.00 0.00 H +ATOM 1573 HB2 GLN A 443 9.953 73.743 0.971 1.00 0.00 H +ATOM 1574 HB3 GLN A 443 8.816 74.806 1.072 1.00 0.00 H +ATOM 1575 HG2 GLN A 443 10.252 76.480 1.569 1.00 0.00 H +ATOM 1576 HG3 GLN A 443 11.351 75.499 2.081 1.00 0.00 H +ATOM 1577 HE21 GLN A 443 12.904 76.614 0.779 1.00 0.00 H +ATOM 1578 HE22 GLN A 443 13.010 76.380 -0.688 1.00 0.00 H +ATOM 1579 N ASP A 444 7.644 75.526 3.886 1.00 0.00 N +ATOM 1580 CA ASP A 444 7.166 76.571 4.783 1.00 0.00 C +ATOM 1581 C ASP A 444 7.595 76.288 6.216 1.00 0.00 C +ATOM 1582 O ASP A 444 8.084 77.181 6.919 1.00 0.00 O +ATOM 1583 CB ASP A 444 5.646 76.704 4.675 1.00 0.00 C +ATOM 1584 CG ASP A 444 5.120 77.898 5.437 1.00 0.00 C +ATOM 1585 OD1 ASP A 444 5.098 79.006 4.862 1.00 0.00 O +ATOM 1586 OD2 ASP A 444 4.757 77.721 6.620 1.00 0.00 O +ATOM 1587 H ASP A 444 7.031 75.088 3.470 1.00 0.00 H +ATOM 1588 HA ASP A 444 7.563 77.415 4.519 1.00 0.00 H +ATOM 1589 HB2 ASP A 444 5.396 76.783 3.741 1.00 0.00 H +ATOM 1590 HB3 ASP A 444 5.228 75.897 5.014 1.00 0.00 H +ATOM 1591 N VAL A 445 7.434 75.041 6.666 1.00 0.00 N +ATOM 1592 CA VAL A 445 7.920 74.667 7.995 1.00 0.00 C +ATOM 1593 C VAL A 445 9.397 75.005 8.117 1.00 0.00 C +ATOM 1594 O VAL A 445 9.844 75.633 9.086 1.00 0.00 O +ATOM 1595 CB VAL A 445 7.682 73.168 8.260 1.00 0.00 C +ATOM 1596 CG1 VAL A 445 8.322 72.750 9.572 1.00 0.00 C +ATOM 1597 CG2 VAL A 445 6.195 72.831 8.256 1.00 0.00 C +ATOM 1598 H VAL A 445 7.053 74.408 6.226 1.00 0.00 H +ATOM 1599 HA VAL A 445 7.427 75.170 8.662 1.00 0.00 H +ATOM 1600 HB VAL A 445 8.099 72.670 7.540 1.00 0.00 H +ATOM 1601 HG11 VAL A 445 8.163 71.805 9.723 1.00 0.00 H +ATOM 1602 HG12 VAL A 445 9.277 72.915 9.533 1.00 0.00 H +ATOM 1603 HG13 VAL A 445 7.935 73.263 10.299 1.00 0.00 H +ATOM 1604 HG21 VAL A 445 6.077 71.883 8.425 1.00 0.00 H +ATOM 1605 HG22 VAL A 445 5.746 73.341 8.948 1.00 0.00 H +ATOM 1606 HG23 VAL A 445 5.815 73.055 7.392 1.00 0.00 H +ATOM 1607 N PHE A 446 10.178 74.580 7.124 1.00 0.00 N +ATOM 1608 CA PHE A 446 11.616 74.791 7.170 1.00 0.00 C +ATOM 1609 C PHE A 446 11.969 76.270 7.211 1.00 0.00 C +ATOM 1610 O PHE A 446 12.754 76.701 8.063 1.00 0.00 O +ATOM 1611 CB PHE A 446 12.284 74.139 5.969 1.00 0.00 C +ATOM 1612 CG PHE A 446 13.718 74.525 5.843 1.00 0.00 C +ATOM 1613 CD1 PHE A 446 14.657 73.979 6.697 1.00 0.00 C +ATOM 1614 CD2 PHE A 446 14.129 75.479 4.925 1.00 0.00 C +ATOM 1615 CE1 PHE A 446 15.979 74.360 6.619 1.00 0.00 C +ATOM 1616 CE2 PHE A 446 15.454 75.856 4.852 1.00 0.00 C +ATOM 1617 CZ PHE A 446 16.375 75.288 5.702 1.00 0.00 C +ATOM 1618 H PHE A 446 9.894 74.171 6.422 1.00 0.00 H +ATOM 1619 HA PHE A 446 11.943 74.381 7.986 1.00 0.00 H +ATOM 1620 HB2 PHE A 446 12.216 73.175 6.047 1.00 0.00 H +ATOM 1621 HB3 PHE A 446 11.811 74.392 5.161 1.00 0.00 H +ATOM 1622 HD1 PHE A 446 14.395 73.349 7.329 1.00 0.00 H +ATOM 1623 HD2 PHE A 446 13.507 75.868 4.354 1.00 0.00 H +ATOM 1624 HE1 PHE A 446 16.604 73.982 7.195 1.00 0.00 H +ATOM 1625 HE2 PHE A 446 15.724 76.492 4.230 1.00 0.00 H +ATOM 1626 HZ PHE A 446 17.269 75.538 5.651 1.00 0.00 H +ATOM 1627 N GLU A 447 11.435 77.057 6.273 1.00 0.00 N +ATOM 1628 CA GLU A 447 11.886 78.441 6.141 1.00 0.00 C +ATOM 1629 C GLU A 447 11.508 79.264 7.364 1.00 0.00 C +ATOM 1630 O GLU A 447 12.302 80.089 7.830 1.00 0.00 O +ATOM 1631 CB GLU A 447 11.324 79.086 4.872 1.00 0.00 C +ATOM 1632 CG GLU A 447 11.794 78.462 3.562 1.00 0.00 C +ATOM 1633 CD GLU A 447 13.280 78.641 3.283 1.00 0.00 C +ATOM 1634 OE1 GLU A 447 13.917 79.519 3.903 1.00 0.00 O +ATOM 1635 OE2 GLU A 447 13.821 77.888 2.438 1.00 0.00 O +ATOM 1636 H GLU A 447 10.825 76.815 5.717 1.00 0.00 H +ATOM 1637 HA GLU A 447 12.853 78.425 6.073 1.00 0.00 H +ATOM 1638 HB2 GLU A 447 10.356 79.041 4.906 1.00 0.00 H +ATOM 1639 HB3 GLU A 447 11.565 80.026 4.870 1.00 0.00 H +ATOM 1640 HG2 GLU A 447 11.590 77.514 3.576 1.00 0.00 H +ATOM 1641 HG3 GLU A 447 11.289 78.851 2.831 1.00 0.00 H +ATOM 1642 N PHE A 448 10.319 79.044 7.926 1.00 0.00 N +ATOM 1643 CA PHE A 448 9.931 79.850 9.073 1.00 0.00 C +ATOM 1644 C PHE A 448 10.774 79.525 10.296 1.00 0.00 C +ATOM 1645 O PHE A 448 11.131 80.428 11.058 1.00 0.00 O +ATOM 1646 CB PHE A 448 8.424 79.773 9.313 1.00 0.00 C +ATOM 1647 CG PHE A 448 7.665 80.730 8.446 1.00 0.00 C +ATOM 1648 CD1 PHE A 448 7.416 80.427 7.117 1.00 0.00 C +ATOM 1649 CD2 PHE A 448 7.284 81.972 8.928 1.00 0.00 C +ATOM 1650 CE1 PHE A 448 6.754 81.324 6.297 1.00 0.00 C +ATOM 1651 CE2 PHE A 448 6.614 82.873 8.114 1.00 0.00 C +ATOM 1652 CZ PHE A 448 6.351 82.547 6.800 1.00 0.00 C +ATOM 1653 H PHE A 448 9.746 78.457 7.669 1.00 0.00 H +ATOM 1654 HA PHE A 448 10.119 80.781 8.876 1.00 0.00 H +ATOM 1655 HB2 PHE A 448 8.116 78.869 9.141 1.00 0.00 H +ATOM 1656 HB3 PHE A 448 8.236 79.964 10.245 1.00 0.00 H +ATOM 1657 HD1 PHE A 448 7.697 79.611 6.772 1.00 0.00 H +ATOM 1658 HD2 PHE A 448 7.480 82.204 9.807 1.00 0.00 H +ATOM 1659 HE1 PHE A 448 6.581 81.105 5.410 1.00 0.00 H +ATOM 1660 HE2 PHE A 448 6.343 83.695 8.453 1.00 0.00 H +ATOM 1661 HZ PHE A 448 5.902 83.150 6.252 1.00 0.00 H +ATOM 1662 N ARG A 449 11.149 78.260 10.482 1.00 0.00 N +ATOM 1663 CA ARG A 449 12.000 77.945 11.624 1.00 0.00 C +ATOM 1664 C ARG A 449 13.464 78.281 11.364 1.00 0.00 C +ATOM 1665 O ARG A 449 14.169 78.716 12.281 1.00 0.00 O +ATOM 1666 CB ARG A 449 11.815 76.499 12.088 1.00 0.00 C +ATOM 1667 CG ARG A 449 12.516 76.252 13.407 1.00 0.00 C +ATOM 1668 CD ARG A 449 12.071 74.977 14.083 1.00 0.00 C +ATOM 1669 NE ARG A 449 12.896 74.772 15.264 1.00 0.00 N +ATOM 1670 CZ ARG A 449 13.055 73.612 15.887 1.00 0.00 C +ATOM 1671 NH1 ARG A 449 12.435 72.526 15.449 1.00 0.00 N +ATOM 1672 NH2 ARG A 449 13.864 73.550 16.936 1.00 0.00 N +ATOM 1673 H ARG A 449 10.932 77.596 9.981 1.00 0.00 H +ATOM 1674 HA ARG A 449 11.713 78.516 12.354 1.00 0.00 H +ATOM 1675 HB2 ARG A 449 10.869 76.305 12.181 1.00 0.00 H +ATOM 1676 HB3 ARG A 449 12.164 75.894 11.415 1.00 0.00 H +ATOM 1677 HG2 ARG A 449 13.474 76.215 13.257 1.00 0.00 H +ATOM 1678 HG3 ARG A 449 12.351 77.001 14.000 1.00 0.00 H +ATOM 1679 HD2 ARG A 449 11.135 75.035 14.331 1.00 0.00 H +ATOM 1680 HD3 ARG A 449 12.157 74.225 13.476 1.00 0.00 H +ATOM 1681 HE ARG A 449 13.312 75.454 15.582 1.00 0.00 H +ATOM 1682 HH11 ARG A 449 11.926 72.571 14.757 1.00 0.00 H +ATOM 1683 HH12 ARG A 449 12.541 71.776 15.857 1.00 0.00 H +ATOM 1684 HH21 ARG A 449 14.277 74.256 17.203 1.00 0.00 H +ATOM 1685 HH22 ARG A 449 13.976 72.804 17.349 1.00 0.00 H +ATOM 1686 N TYR A 450 13.943 78.112 10.131 1.00 0.00 N +ATOM 1687 CA TYR A 450 15.305 78.524 9.811 1.00 0.00 C +ATOM 1688 C TYR A 450 15.494 80.011 10.060 1.00 0.00 C +ATOM 1689 O TYR A 450 16.566 80.443 10.508 1.00 0.00 O +ATOM 1690 CB TYR A 450 15.635 78.164 8.359 1.00 0.00 C +ATOM 1691 CG TYR A 450 17.078 78.390 8.009 1.00 0.00 C +ATOM 1692 CD1 TYR A 450 18.052 77.518 8.452 1.00 0.00 C +ATOM 1693 CD2 TYR A 450 17.473 79.471 7.236 1.00 0.00 C +ATOM 1694 CE1 TYR A 450 19.386 77.708 8.136 1.00 0.00 C +ATOM 1695 CE2 TYR A 450 18.810 79.677 6.920 1.00 0.00 C +ATOM 1696 CZ TYR A 450 19.759 78.790 7.382 1.00 0.00 C +ATOM 1697 OH TYR A 450 21.095 78.983 7.085 1.00 0.00 O +ATOM 1698 H TYR A 450 13.503 77.767 9.478 1.00 0.00 H +ATOM 1699 HA TYR A 450 15.918 78.048 10.393 1.00 0.00 H +ATOM 1700 HB2 TYR A 450 15.412 77.233 8.204 1.00 0.00 H +ATOM 1701 HB3 TYR A 450 15.078 78.692 7.766 1.00 0.00 H +ATOM 1702 HD1 TYR A 450 17.807 76.788 8.973 1.00 0.00 H +ATOM 1703 HD2 TYR A 450 16.832 80.068 6.924 1.00 0.00 H +ATOM 1704 HE1 TYR A 450 20.027 77.104 8.434 1.00 0.00 H +ATOM 1705 HE2 TYR A 450 19.063 80.407 6.402 1.00 0.00 H +ATOM 1706 HH TYR A 450 21.557 78.407 7.485 1.00 0.00 H +ATOM 1707 N ALA A 451 14.447 80.798 9.806 1.00 0.00 N +ATOM 1708 CA ALA A 451 14.506 82.238 10.019 1.00 0.00 C +ATOM 1709 C ALA A 451 14.694 82.599 11.487 1.00 0.00 C +ATOM 1710 O ALA A 451 15.170 83.703 11.785 1.00 0.00 O +ATOM 1711 CB ALA A 451 13.248 82.902 9.454 1.00 0.00 C +ATOM 1712 H ALA A 451 13.692 80.513 9.509 1.00 0.00 H +ATOM 1713 HA ALA A 451 15.284 82.573 9.547 1.00 0.00 H +ATOM 1714 HB1 ALA A 451 13.294 83.860 9.599 1.00 0.00 H +ATOM 1715 HB2 ALA A 451 13.186 82.722 8.503 1.00 0.00 H +ATOM 1716 HB3 ALA A 451 12.465 82.545 9.901 1.00 0.00 H +ATOM 1717 N LYS A 452 14.338 81.697 12.406 1.00 0.00 N +ATOM 1718 CA LYS A 452 14.505 81.892 13.842 1.00 0.00 C +ATOM 1719 C LYS A 452 15.885 81.478 14.336 1.00 0.00 C +ATOM 1720 O LYS A 452 16.081 81.330 15.549 1.00 0.00 O +ATOM 1721 CB LYS A 452 13.427 81.123 14.601 1.00 0.00 C +ATOM 1722 CG LYS A 452 12.023 81.573 14.269 1.00 0.00 C +ATOM 1723 CD LYS A 452 10.987 80.744 15.014 1.00 0.00 C +ATOM 1724 CE LYS A 452 9.583 81.293 14.803 1.00 0.00 C +ATOM 1725 NZ LYS A 452 9.142 81.267 13.378 1.00 0.00 N +ATOM 1726 H LYS A 452 13.985 80.939 12.203 1.00 0.00 H +ATOM 1727 HA LYS A 452 14.416 82.843 14.012 1.00 0.00 H +ATOM 1728 HB2 LYS A 452 13.512 80.178 14.401 1.00 0.00 H +ATOM 1729 HB3 LYS A 452 13.576 81.226 15.554 1.00 0.00 H +ATOM 1730 HG2 LYS A 452 11.918 82.509 14.500 1.00 0.00 H +ATOM 1731 HG3 LYS A 452 11.874 81.498 13.313 1.00 0.00 H +ATOM 1732 HD2 LYS A 452 11.026 79.824 14.709 1.00 0.00 H +ATOM 1733 HD3 LYS A 452 11.195 80.738 15.961 1.00 0.00 H +ATOM 1734 HE2 LYS A 452 8.958 80.778 15.337 1.00 0.00 H +ATOM 1735 HE3 LYS A 452 9.548 82.206 15.128 1.00 0.00 H +ATOM 1736 HZ1 LYS A 452 8.295 80.998 13.334 1.00 0.00 H +ATOM 1737 HZ2 LYS A 452 9.212 82.083 13.031 1.00 0.00 H +ATOM 1738 HZ3 LYS A 452 9.656 80.704 12.918 1.00 0.00 H +ATOM 1739 N MET A 453 16.836 81.303 13.430 1.00 0.00 N +ATOM 1740 CA MET A 453 18.192 80.902 13.777 1.00 0.00 C +ATOM 1741 C MET A 453 18.806 81.895 14.758 1.00 0.00 C +ATOM 1742 O MET A 453 18.774 83.107 14.506 1.00 0.00 O +ATOM 1743 CB MET A 453 19.005 80.925 12.485 1.00 0.00 C +ATOM 1744 CG MET A 453 20.506 80.730 12.612 1.00 0.00 C +ATOM 1745 SD MET A 453 20.898 78.988 12.474 1.00 0.00 S +ATOM 1746 CE MET A 453 19.832 78.518 11.155 1.00 0.00 C +ATOM 1747 H MET A 453 16.712 81.415 12.586 1.00 0.00 H +ATOM 1748 HA MET A 453 18.188 80.024 14.189 1.00 0.00 H +ATOM 1749 HB2 MET A 453 18.660 80.234 11.899 1.00 0.00 H +ATOM 1750 HB3 MET A 453 18.847 81.775 12.045 1.00 0.00 H +ATOM 1751 HG2 MET A 453 20.966 81.230 11.920 1.00 0.00 H +ATOM 1752 HG3 MET A 453 20.815 81.074 13.465 1.00 0.00 H +ATOM 1753 HE1 MET A 453 19.944 77.572 10.970 1.00 0.00 H +ATOM 1754 HE2 MET A 453 18.911 78.691 11.406 1.00 0.00 H +ATOM 1755 HE3 MET A 453 20.053 79.031 10.362 1.00 0.00 H +ATOM 1756 N PRO A 454 19.407 81.430 15.859 1.00 0.00 N +ATOM 1757 CA PRO A 454 20.055 82.346 16.803 1.00 0.00 C +ATOM 1758 C PRO A 454 21.295 82.992 16.194 1.00 0.00 C +ATOM 1759 O PRO A 454 21.893 82.414 15.287 1.00 0.00 O +ATOM 1760 CB PRO A 454 20.452 81.427 17.961 1.00 0.00 C +ATOM 1761 CG PRO A 454 20.585 80.080 17.346 1.00 0.00 C +ATOM 1762 CD PRO A 454 19.527 80.024 16.278 1.00 0.00 C +ATOM 1763 HA PRO A 454 19.478 83.080 17.065 1.00 0.00 H +ATOM 1764 HB2 PRO A 454 21.285 81.712 18.368 1.00 0.00 H +ATOM 1765 HB3 PRO A 454 19.779 81.430 18.660 1.00 0.00 H +ATOM 1766 HG2 PRO A 454 21.470 79.953 16.969 1.00 0.00 H +ATOM 1767 HG3 PRO A 454 20.455 79.380 18.005 1.00 0.00 H +ATOM 1768 HD2 PRO A 454 19.790 79.451 15.541 1.00 0.00 H +ATOM 1769 HD3 PRO A 454 18.688 79.678 16.621 1.00 0.00 H +TER 1770 PRO A 454 +END diff --git a/examples/6o5u_ligand.sdf b/examples/6o5u_ligand.sdf new file mode 100644 index 0000000000000000000000000000000000000000..98ddfe24ad99a8e31f0e8e9dcff0ac7bbd144d60 --- /dev/null +++ b/examples/6o5u_ligand.sdf @@ -0,0 +1,154 @@ +6o5u_ligand + -I-interpret- + + 73 75 0 0 0 0 0 0 0 0999 V2000 + 108.6730 -18.4700 -7.8360 C 0 0 0 0 0 + 107.3110 -18.9740 -7.3680 C 0 0 0 0 0 + 107.4800 -20.3570 -6.7640 C 0 0 0 0 0 + 108.0820 -21.2810 -7.8150 C 0 0 0 0 0 + 109.3440 -20.6380 -8.3930 C 0 0 0 0 0 + 109.7960 -21.4700 -9.5890 C 0 0 0 0 0 + 112.5990 -15.8100 -5.7750 C 0 0 0 0 0 + 112.1040 -15.6660 -7.2080 C 0 0 0 0 0 + 110.7540 -16.3630 -7.2880 C 0 0 0 0 0 + 110.8240 -17.8460 -6.8990 C 0 0 0 0 0 + 111.5110 -18.0160 -5.5370 C 0 0 0 0 0 + 112.8430 -17.2770 -5.4680 C 0 0 0 0 0 + 112.8110 -13.7240 -8.4160 C 0 0 0 0 0 + 112.9750 -12.2640 -8.0080 C 0 0 0 0 0 + 111.6610 -11.5000 -8.1330 C 0 0 0 0 0 + 111.2120 -11.6530 -9.5690 C 0 0 0 0 0 + 111.1210 -13.1180 -9.9350 C 0 0 0 0 0 + 110.8030 -13.1430 -11.4220 C 0 0 0 0 0 + 110.9760 -20.8510 -10.1750 N 0 3 0 0 0 + 111.7470 -19.4450 -5.3220 N 0 3 0 0 0 + 113.8400 -15.0670 -5.6100 N 0 3 0 0 0 + 111.8410 -10.0810 -7.8770 N 0 3 0 0 0 + 109.1180 -19.3280 -8.8520 O 0 0 0 0 0 + 106.8170 -18.1010 -6.3680 O 0 0 0 0 0 + 106.1940 -20.8240 -6.3760 O 0 0 0 0 0 + 108.4250 -22.5370 -7.2480 O 0 0 0 0 0 + 109.5510 -18.4650 -6.7100 O 0 0 0 0 0 + 110.3630 -16.2700 -8.6430 O 0 0 0 0 0 + 111.9040 -14.2970 -7.4880 O 0 0 0 0 0 + 112.3420 -13.8090 -9.7580 O 0 0 0 0 0 + 113.3340 -12.2190 -6.6510 O 0 0 0 0 0 + 109.9130 -11.0980 -9.7100 O 0 0 0 0 0 + 110.7860 -14.4810 -11.8020 O 0 0 0 0 0 + 108.6303 -17.4570 -8.2362 H 0 0 0 0 0 + 106.6193 -19.0120 -8.2095 H 0 0 0 0 0 + 108.1401 -20.3313 -5.8970 H 0 0 0 0 0 + 107.3417 -21.4380 -8.5994 H 0 0 0 0 0 + 110.0905 -20.6009 -7.5997 H 0 0 0 0 0 + 108.9974 -21.5151 -10.3294 H 0 0 0 0 0 + 110.0340 -22.4829 -9.2644 H 0 0 0 0 0 + 111.8471 -15.4154 -5.0916 H 0 0 0 0 0 + 112.8209 -16.0908 -7.9107 H 0 0 0 0 0 + 110.0567 -15.8930 -6.5945 H 0 0 0 0 0 + 111.3562 -18.3049 -7.7322 H 0 0 0 0 0 + 110.8622 -17.5955 -4.7687 H 0 0 0 0 0 + 113.2743 -17.3813 -4.4724 H 0 0 0 0 0 + 113.5390 -17.6975 -6.1939 H 0 0 0 0 0 + 113.7563 -14.2662 -8.3935 H 0 0 0 0 0 + 113.7270 -11.8166 -8.6580 H 0 0 0 0 0 + 110.9429 -11.8905 -7.4119 H 0 0 0 0 0 + 111.9311 -11.1480 -10.2139 H 0 0 0 0 0 + 110.3778 -13.5999 -9.2998 H 0 0 0 0 0 + 111.5492 -12.5865 -11.9892 H 0 0 0 0 0 + 109.8423 -12.6689 -11.6228 H 0 0 0 0 0 + 111.2850 -21.4016 -10.9761 H 0 0 0 0 0 + 110.7465 -19.9049 -10.4794 H 0 0 0 0 0 + 111.7205 -20.8142 -9.4787 H 0 0 0 0 0 + 112.2040 -19.5810 -4.4203 H 0 0 0 0 0 + 110.8556 -19.9407 -5.3310 H 0 0 0 0 0 + 112.3452 -19.8052 -6.0655 H 0 0 0 0 0 + 114.1687 -15.1655 -4.6495 H 0 0 0 0 0 + 114.5431 -15.4352 -6.2507 H 0 0 0 0 0 + 113.6746 -14.0815 -5.8147 H 0 0 0 0 0 + 110.9443 -9.6037 -7.9692 H 0 0 0 0 0 + 112.2015 -9.9503 -6.9318 H 0 0 0 0 0 + 112.5031 -9.6965 -8.5509 H 0 0 0 0 0 + 106.7059 -17.2223 -6.7383 H 0 0 0 0 0 + 105.8266 -20.2335 -5.7143 H 0 0 0 0 0 + 107.6379 -22.9476 -6.8827 H 0 0 0 0 0 + 109.5104 -16.6957 -8.7588 H 0 0 0 0 0 + 113.4409 -11.3044 -6.3796 H 0 0 0 0 0 + 109.6229 -11.1925 -10.6202 H 0 0 0 0 0 + 110.5878 -14.5438 -12.7392 H 0 0 0 0 0 + 1 2 1 0 0 0 + 1 23 1 0 0 0 + 27 1 1 0 0 0 + 2 3 1 0 0 0 + 2 24 1 0 0 0 + 3 4 1 0 0 0 + 3 25 1 0 0 0 + 5 4 1 0 0 0 + 4 26 1 0 0 0 + 5 6 1 0 0 0 + 23 5 1 0 0 0 + 6 19 1 0 0 0 + 8 7 1 0 0 0 + 7 12 1 0 0 0 + 7 21 1 0 0 0 + 8 9 1 0 0 0 + 29 8 1 0 0 0 + 9 10 1 0 0 0 + 9 28 1 0 0 0 + 10 11 1 0 0 0 + 10 27 1 0 0 0 + 12 11 1 0 0 0 + 11 20 1 0 0 0 + 13 14 1 0 0 0 + 13 29 1 0 0 0 + 13 30 1 0 0 0 + 14 15 1 0 0 0 + 14 31 1 0 0 0 + 15 16 1 0 0 0 + 15 22 1 0 0 0 + 16 17 1 0 0 0 + 16 32 1 0 0 0 + 17 18 1 0 0 0 + 17 30 1 0 0 0 + 18 33 1 0 0 0 + 1 34 1 0 0 0 + 2 35 1 0 0 0 + 3 36 1 0 0 0 + 4 37 1 0 0 0 + 5 38 1 0 0 0 + 6 39 1 0 0 0 + 6 40 1 0 0 0 + 7 41 1 0 0 0 + 8 42 1 0 0 0 + 9 43 1 0 0 0 + 10 44 1 0 0 0 + 11 45 1 0 0 0 + 12 46 1 0 0 0 + 12 47 1 0 0 0 + 13 48 1 0 0 0 + 14 49 1 0 0 0 + 15 50 1 0 0 0 + 16 51 1 0 0 0 + 17 52 1 0 0 0 + 18 53 1 0 0 0 + 18 54 1 0 0 0 + 19 55 1 0 0 0 + 19 56 1 0 0 0 + 19 57 1 0 0 0 + 20 58 1 0 0 0 + 20 59 1 0 0 0 + 20 60 1 0 0 0 + 21 61 1 0 0 0 + 21 62 1 0 0 0 + 21 63 1 0 0 0 + 22 64 1 0 0 0 + 22 65 1 0 0 0 + 22 66 1 0 0 0 + 24 67 1 0 0 0 + 25 68 1 0 0 0 + 26 69 1 0 0 0 + 28 70 1 0 0 0 + 31 71 1 0 0 0 + 32 72 1 0 0 0 + 33 73 1 0 0 0 +M END +$$$$ diff --git a/examples/6o5u_protein_processed.pdb b/examples/6o5u_protein_processed.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2e16ca3509df6de15471be4369da8168ca94d9e3 --- /dev/null +++ b/examples/6o5u_protein_processed.pdb @@ -0,0 +1,4011 @@ +ATOM 1 N THR A 19 83.391 -18.627 12.240 1.00 0.00 N +ATOM 2 CA THR A 19 83.825 -17.537 13.107 1.00 0.00 C +ATOM 3 C THR A 19 85.327 -17.287 13.018 1.00 0.00 C +ATOM 4 O THR A 19 86.118 -18.227 13.062 1.00 0.00 O +ATOM 5 CB THR A 19 83.455 -17.826 14.579 1.00 0.00 C +ATOM 6 OG1 THR A 19 84.014 -16.813 15.422 1.00 0.00 O +ATOM 7 CG2 THR A 19 83.976 -19.191 15.013 1.00 0.00 C +ATOM 8 HA THR A 19 83.363 -16.742 12.797 1.00 0.00 H +ATOM 9 HB THR A 19 82.488 -17.825 14.658 1.00 0.00 H +ATOM 10 HG1 THR A 19 83.930 -17.040 16.226 1.00 0.00 H +ATOM 11 HG21 THR A 19 83.733 -19.351 15.938 1.00 0.00 H +ATOM 12 HG22 THR A 19 83.585 -19.880 14.453 1.00 0.00 H +ATOM 13 HG23 THR A 19 84.942 -19.212 14.925 1.00 0.00 H +ATOM 14 N PRO A 20 85.725 -16.016 12.913 1.00 0.00 N +ATOM 15 CA PRO A 20 87.143 -15.722 12.658 1.00 0.00 C +ATOM 16 C PRO A 20 88.031 -16.153 13.813 1.00 0.00 C +ATOM 17 O PRO A 20 87.651 -16.093 14.985 1.00 0.00 O +ATOM 18 CB PRO A 20 87.177 -14.199 12.486 1.00 0.00 C +ATOM 19 CG PRO A 20 85.758 -13.791 12.225 1.00 0.00 C +ATOM 20 CD PRO A 20 84.920 -14.783 13.006 1.00 0.00 C +ATOM 21 HA PRO A 20 87.480 -16.202 11.885 1.00 0.00 H +ATOM 22 HB2 PRO A 20 87.524 -13.766 13.282 1.00 0.00 H +ATOM 23 HB3 PRO A 20 87.754 -13.944 11.750 1.00 0.00 H +ATOM 24 HG2 PRO A 20 85.593 -12.882 12.520 1.00 0.00 H +ATOM 25 HG3 PRO A 20 85.551 -13.824 11.278 1.00 0.00 H +ATOM 26 HD2 PRO A 20 84.792 -14.503 13.926 1.00 0.00 H +ATOM 27 HD3 PRO A 20 84.038 -14.896 12.618 1.00 0.00 H +ATOM 28 N TRP A 21 89.242 -16.572 13.462 1.00 0.00 N +ATOM 29 CA TRP A 21 90.207 -17.018 14.450 1.00 0.00 C +ATOM 30 C TRP A 21 90.718 -15.849 15.281 1.00 0.00 C +ATOM 31 O TRP A 21 91.015 -14.768 14.760 1.00 0.00 O +ATOM 32 CB TRP A 21 91.386 -17.680 13.731 1.00 0.00 C +ATOM 33 CG TRP A 21 90.991 -18.861 12.921 1.00 0.00 C +ATOM 34 CD1 TRP A 21 90.783 -18.907 11.570 1.00 0.00 C +ATOM 35 CD2 TRP A 21 90.746 -20.177 13.412 1.00 0.00 C +ATOM 36 NE1 TRP A 21 90.427 -20.173 11.189 1.00 0.00 N +ATOM 37 CE2 TRP A 21 90.402 -20.978 12.299 1.00 0.00 C +ATOM 38 CE3 TRP A 21 90.787 -20.761 14.689 1.00 0.00 C +ATOM 39 CZ2 TRP A 21 90.096 -22.327 12.424 1.00 0.00 C +ATOM 40 CZ3 TRP A 21 90.489 -22.109 14.810 1.00 0.00 C +ATOM 41 CH2 TRP A 21 90.140 -22.875 13.682 1.00 0.00 C +ATOM 42 H TRP A 21 89.523 -16.605 12.650 1.00 0.00 H +ATOM 43 HA TRP A 21 89.774 -17.650 15.045 1.00 0.00 H +ATOM 44 HB2 TRP A 21 91.812 -17.028 13.154 1.00 0.00 H +ATOM 45 HB3 TRP A 21 92.046 -17.952 14.388 1.00 0.00 H +ATOM 46 HD1 TRP A 21 90.871 -18.183 10.993 1.00 0.00 H +ATOM 47 HE1 TRP A 21 90.248 -20.422 10.386 1.00 0.00 H +ATOM 48 HE3 TRP A 21 91.009 -20.254 15.437 1.00 0.00 H +ATOM 49 HZ2 TRP A 21 89.870 -22.840 11.682 1.00 0.00 H +ATOM 50 HZ3 TRP A 21 90.520 -22.513 15.647 1.00 0.00 H +ATOM 51 HH2 TRP A 21 89.934 -23.775 13.792 1.00 0.00 H +ATOM 52 N SER A 22 90.828 -16.085 16.586 1.00 0.00 N +ATOM 53 CA SER A 22 91.387 -15.124 17.518 1.00 0.00 C +ATOM 54 C SER A 22 92.884 -15.353 17.679 1.00 0.00 C +ATOM 55 O SER A 22 93.408 -16.447 17.419 1.00 0.00 O +ATOM 56 CB SER A 22 90.732 -15.287 18.893 1.00 0.00 C +ATOM 57 OG SER A 22 91.086 -16.537 19.462 1.00 0.00 O +ATOM 58 H SER A 22 90.575 -16.819 16.955 1.00 0.00 H +ATOM 59 HA SER A 22 91.222 -14.234 17.169 1.00 0.00 H +ATOM 60 HB2 SER A 22 91.012 -14.567 19.479 1.00 0.00 H +ATOM 61 HB3 SER A 22 89.768 -15.225 18.808 1.00 0.00 H +ATOM 62 HG SER A 22 90.834 -17.157 18.955 1.00 0.00 H +ATOM 63 N LYS A 23 93.581 -14.313 18.140 0.60 0.00 N +ATOM 64 CA LYS A 23 94.998 -14.462 18.440 0.60 0.00 C +ATOM 65 C LYS A 23 95.233 -15.628 19.389 0.60 0.00 C +ATOM 66 O LYS A 23 96.109 -16.465 19.161 0.60 0.00 O +ATOM 67 CB LYS A 23 95.563 -13.182 19.051 0.60 0.00 C +ATOM 68 CG LYS A 23 97.050 -13.298 19.389 0.60 0.00 C +ATOM 69 CD LYS A 23 97.657 -11.980 19.809 0.60 0.00 C +ATOM 70 CE LYS A 23 97.139 -11.542 21.167 0.60 0.00 C +ATOM 71 NZ LYS A 23 97.845 -10.303 21.626 0.60 0.00 N +ATOM 72 H LYS A 23 93.257 -13.529 18.282 0.60 0.00 H +ATOM 73 HA LYS A 23 95.457 -14.640 17.604 0.60 0.00 H +ATOM 74 HB2 LYS A 23 95.432 -12.447 18.432 0.60 0.00 H +ATOM 75 HB3 LYS A 23 95.068 -12.966 19.857 0.60 0.00 H +ATOM 76 HG2 LYS A 23 97.166 -13.945 20.102 0.60 0.00 H +ATOM 77 HG3 LYS A 23 97.528 -13.638 18.617 0.60 0.00 H +ATOM 78 HD2 LYS A 23 98.623 -12.062 19.840 0.60 0.00 H +ATOM 79 HD3 LYS A 23 97.451 -11.301 19.148 0.60 0.00 H +ATOM 80 HE2 LYS A 23 96.185 -11.377 21.117 0.60 0.00 H +ATOM 81 HE3 LYS A 23 97.270 -12.253 21.813 0.60 0.00 H +ATOM 82 HZ1 LYS A 23 97.974 -10.343 22.506 0.60 0.00 H +ATOM 83 HZ2 LYS A 23 98.631 -10.239 21.214 0.60 0.00 H +ATOM 84 HZ3 LYS A 23 97.350 -9.590 21.431 0.60 0.00 H +ATOM 85 N SER A 24 94.445 -15.709 20.463 0.60 0.00 N +ATOM 86 CA SER A 24 94.661 -16.765 21.445 0.60 0.00 C +ATOM 87 C SER A 24 94.561 -18.145 20.816 0.60 0.00 C +ATOM 88 O SER A 24 95.355 -19.036 21.134 0.60 0.00 O +ATOM 89 CB SER A 24 93.649 -16.644 22.586 0.60 0.00 C +ATOM 90 OG SER A 24 93.688 -17.775 23.441 0.60 0.00 O +ATOM 91 H SER A 24 93.795 -15.174 20.637 0.60 0.00 H +ATOM 92 HA SER A 24 95.559 -16.658 21.795 0.60 0.00 H +ATOM 93 HB2 SER A 24 93.834 -15.842 23.100 0.60 0.00 H +ATOM 94 HB3 SER A 24 92.757 -16.546 22.219 0.60 0.00 H +ATOM 95 HG SER A 24 94.465 -18.095 23.448 0.60 0.00 H +ATOM 96 N GLU A 25 93.581 -18.353 19.932 1.00 0.00 N +ATOM 97 CA GLU A 25 93.439 -19.661 19.309 1.00 0.00 C +ATOM 98 C GLU A 25 94.661 -19.980 18.461 1.00 0.00 C +ATOM 99 O GLU A 25 95.200 -21.089 18.517 1.00 0.00 O +ATOM 100 CB GLU A 25 92.198 -19.690 18.428 1.00 0.00 C +ATOM 101 CG GLU A 25 90.891 -19.812 19.198 1.00 0.00 C +ATOM 102 CD GLU A 25 89.686 -19.660 18.299 1.00 0.00 C +ATOM 103 OE1 GLU A 25 88.822 -20.553 18.311 1.00 0.00 O +ATOM 104 OE2 GLU A 25 89.596 -18.646 17.582 1.00 0.00 O +ATOM 105 H GLU A 25 93.004 -17.764 19.687 1.00 0.00 H +ATOM 106 HA GLU A 25 93.354 -20.325 20.011 1.00 0.00 H +ATOM 107 HB2 GLU A 25 92.173 -18.880 17.894 1.00 0.00 H +ATOM 108 HB3 GLU A 25 92.269 -20.435 17.811 1.00 0.00 H +ATOM 109 HG2 GLU A 25 90.857 -20.675 19.640 1.00 0.00 H +ATOM 110 HG3 GLU A 25 90.862 -19.136 19.893 1.00 0.00 H +ATOM 111 N LEU A 26 95.135 -18.991 17.699 1.00 0.00 N +ATOM 112 CA LEU A 26 96.316 -19.215 16.876 1.00 0.00 C +ATOM 113 C LEU A 26 97.538 -19.521 17.726 1.00 0.00 C +ATOM 114 O LEU A 26 98.340 -20.393 17.377 1.00 0.00 O +ATOM 115 CB LEU A 26 96.574 -18.010 16.005 1.00 0.00 C +ATOM 116 CG LEU A 26 95.469 -17.707 15.003 1.00 0.00 C +ATOM 117 CD1 LEU A 26 95.791 -16.381 14.323 1.00 0.00 C +ATOM 118 CD2 LEU A 26 95.280 -18.804 13.982 1.00 0.00 C +ATOM 119 H LEU A 26 94.794 -18.203 17.647 1.00 0.00 H +ATOM 120 HA LEU A 26 96.147 -19.987 16.314 1.00 0.00 H +ATOM 121 HB2 LEU A 26 96.700 -17.235 16.574 1.00 0.00 H +ATOM 122 HB3 LEU A 26 97.404 -18.146 15.522 1.00 0.00 H +ATOM 123 HG LEU A 26 94.628 -17.649 15.483 1.00 0.00 H +ATOM 124 HD11 LEU A 26 95.097 -16.170 13.679 1.00 0.00 H +ATOM 125 HD12 LEU A 26 95.837 -15.678 14.990 1.00 0.00 H +ATOM 126 HD13 LEU A 26 96.644 -16.450 13.867 1.00 0.00 H +ATOM 127 HD21 LEU A 26 94.567 -18.559 13.372 1.00 0.00 H +ATOM 128 HD22 LEU A 26 96.103 -18.928 13.484 1.00 0.00 H +ATOM 129 HD23 LEU A 26 95.049 -19.631 14.434 1.00 0.00 H +ATOM 130 N VAL A 27 97.701 -18.820 18.850 1.00 0.00 N +ATOM 131 CA VAL A 27 98.843 -19.073 19.717 1.00 0.00 C +ATOM 132 C VAL A 27 98.824 -20.505 20.227 1.00 0.00 C +ATOM 133 O VAL A 27 99.855 -21.184 20.253 1.00 0.00 O +ATOM 134 CB VAL A 27 98.902 -18.018 20.843 1.00 0.00 C +ATOM 135 CG1 VAL A 27 99.978 -18.393 21.817 1.00 0.00 C +ATOM 136 CG2 VAL A 27 99.220 -16.669 20.258 1.00 0.00 C +ATOM 137 H VAL A 27 97.168 -18.203 19.122 1.00 0.00 H +ATOM 138 HA VAL A 27 99.664 -18.981 19.209 1.00 0.00 H +ATOM 139 HB VAL A 27 98.044 -17.983 21.294 1.00 0.00 H +ATOM 140 HG11 VAL A 27 100.018 -17.732 22.526 1.00 0.00 H +ATOM 141 HG12 VAL A 27 99.781 -19.263 22.198 1.00 0.00 H +ATOM 142 HG13 VAL A 27 100.832 -18.427 21.359 1.00 0.00 H +ATOM 143 HG21 VAL A 27 99.256 -16.009 20.968 1.00 0.00 H +ATOM 144 HG22 VAL A 27 100.078 -16.706 19.807 1.00 0.00 H +ATOM 145 HG23 VAL A 27 98.531 -16.421 19.622 1.00 0.00 H +ATOM 146 N ARG A 28 97.661 -20.977 20.683 1.00 0.00 N +ATOM 147 CA ARG A 28 97.595 -22.341 21.175 1.00 0.00 C +ATOM 148 C ARG A 28 97.872 -23.332 20.062 1.00 0.00 C +ATOM 149 O ARG A 28 98.539 -24.344 20.291 1.00 0.00 O +ATOM 150 CB ARG A 28 96.250 -22.603 21.845 1.00 0.00 C +ATOM 151 CG ARG A 28 95.903 -21.629 22.972 1.00 0.00 C +ATOM 152 CD ARG A 28 97.034 -21.436 23.999 1.00 0.00 C +ATOM 153 NE ARG A 28 97.251 -22.597 24.862 1.00 0.00 N +ATOM 154 CZ ARG A 28 98.348 -22.796 25.581 1.00 0.00 C +ATOM 155 NH1 ARG A 28 99.338 -21.913 25.553 1.00 0.00 N +ATOM 156 NH2 ARG A 28 98.467 -23.884 26.324 1.00 0.00 N +ATOM 157 H ARG A 28 96.924 -20.535 20.714 1.00 0.00 H +ATOM 158 HA ARG A 28 98.286 -22.462 21.845 1.00 0.00 H +ATOM 159 HB2 ARG A 28 95.553 -22.563 21.172 1.00 0.00 H +ATOM 160 HB3 ARG A 28 96.249 -23.505 22.201 1.00 0.00 H +ATOM 161 HG2 ARG A 28 95.678 -20.768 22.586 1.00 0.00 H +ATOM 162 HG3 ARG A 28 95.111 -21.949 23.432 1.00 0.00 H +ATOM 163 HD2 ARG A 28 97.857 -21.236 23.527 1.00 0.00 H +ATOM 164 HD3 ARG A 28 96.829 -20.666 24.552 1.00 0.00 H +ATOM 165 HE ARG A 28 96.628 -23.188 24.906 1.00 0.00 H +ATOM 166 HH11 ARG A 28 99.271 -21.207 25.067 1.00 0.00 H +ATOM 167 HH12 ARG A 28 100.047 -22.047 26.021 1.00 0.00 H +ATOM 168 HH21 ARG A 28 97.832 -24.464 26.342 1.00 0.00 H +ATOM 169 HH22 ARG A 28 99.179 -24.011 26.789 1.00 0.00 H +ATOM 170 N GLN A 29 97.383 -23.055 18.852 1.00 0.00 N +ATOM 171 CA GLN A 29 97.685 -23.926 17.720 1.00 0.00 C +ATOM 172 C GLN A 29 99.175 -23.955 17.413 1.00 0.00 C +ATOM 173 O GLN A 29 99.731 -25.023 17.121 1.00 0.00 O +ATOM 174 CB GLN A 29 96.920 -23.440 16.509 1.00 0.00 C +ATOM 175 CG GLN A 29 95.430 -23.796 16.530 1.00 0.00 C +ATOM 176 CD GLN A 29 94.721 -23.201 15.345 1.00 0.00 C +ATOM 177 OE1 GLN A 29 95.029 -22.095 14.923 1.00 0.00 O +ATOM 178 NE2 GLN A 29 93.749 -23.925 14.812 1.00 0.00 N +ATOM 179 H GLN A 29 96.883 -22.379 18.669 1.00 0.00 H +ATOM 180 HA GLN A 29 97.417 -24.830 17.948 1.00 0.00 H +ATOM 181 HB2 GLN A 29 97.012 -22.477 16.445 1.00 0.00 H +ATOM 182 HB3 GLN A 29 97.322 -23.817 15.711 1.00 0.00 H +ATOM 183 HG2 GLN A 29 95.324 -24.760 16.525 1.00 0.00 H +ATOM 184 HG3 GLN A 29 95.027 -23.470 17.350 1.00 0.00 H +ATOM 185 HE21 GLN A 29 93.562 -24.699 15.137 1.00 0.00 H +ATOM 186 HE22 GLN A 29 93.305 -23.621 14.141 1.00 0.00 H +ATOM 187 N LEU A 30 99.837 -22.795 17.483 1.00 0.00 N +ATOM 188 CA LEU A 30 101.273 -22.732 17.242 1.00 0.00 C +ATOM 189 C LEU A 30 102.035 -23.502 18.301 1.00 0.00 C +ATOM 190 O LEU A 30 102.999 -24.219 17.991 1.00 0.00 O +ATOM 191 CB LEU A 30 101.721 -21.279 17.141 1.00 0.00 C +ATOM 192 CG LEU A 30 101.227 -20.514 15.920 1.00 0.00 C +ATOM 193 CD1 LEU A 30 101.403 -19.027 16.087 1.00 0.00 C +ATOM 194 CD2 LEU A 30 101.991 -21.002 14.674 1.00 0.00 C +ATOM 195 H LEU A 30 99.471 -22.039 17.668 1.00 0.00 H +ATOM 196 HA LEU A 30 101.473 -23.159 16.394 1.00 0.00 H +ATOM 197 HB2 LEU A 30 101.423 -20.811 17.937 1.00 0.00 H +ATOM 198 HB3 LEU A 30 102.691 -21.257 17.145 1.00 0.00 H +ATOM 199 HG LEU A 30 100.278 -20.684 15.815 1.00 0.00 H +ATOM 200 HD11 LEU A 30 101.079 -18.572 15.294 1.00 0.00 H +ATOM 201 HD12 LEU A 30 100.900 -18.726 16.860 1.00 0.00 H +ATOM 202 HD13 LEU A 30 102.343 -18.825 16.215 1.00 0.00 H +ATOM 203 HD21 LEU A 30 101.680 -20.518 13.893 1.00 0.00 H +ATOM 204 HD22 LEU A 30 102.941 -20.845 14.794 1.00 0.00 H +ATOM 205 HD23 LEU A 30 101.834 -21.951 14.549 1.00 0.00 H +ATOM 206 N ARG A 31 101.597 -23.412 19.560 0.79 0.00 N +ATOM 207 CA ARG A 31 102.224 -24.219 20.594 0.79 0.00 C +ATOM 208 C ARG A 31 102.026 -25.706 20.313 0.79 0.00 C +ATOM 209 O ARG A 31 102.953 -26.509 20.484 0.79 0.00 O +ATOM 210 CB ARG A 31 101.640 -23.834 21.957 0.79 0.00 C +ATOM 211 CG ARG A 31 102.032 -22.437 22.445 0.79 0.00 C +ATOM 212 CD ARG A 31 103.208 -22.493 23.418 0.79 0.00 C +ATOM 213 NE ARG A 31 103.658 -21.182 23.891 0.79 0.00 N +ATOM 214 CZ ARG A 31 104.574 -20.444 23.276 0.79 0.00 C +ATOM 215 NH1 ARG A 31 105.124 -20.872 22.143 0.79 0.00 N +ATOM 216 NH2 ARG A 31 104.930 -19.275 23.787 0.79 0.00 N +ATOM 217 H ARG A 31 100.956 -22.903 19.825 0.79 0.00 H +ATOM 218 HA ARG A 31 103.179 -24.049 20.600 0.79 0.00 H +ATOM 219 HB2 ARG A 31 100.673 -23.887 21.908 0.79 0.00 H +ATOM 220 HB3 ARG A 31 101.927 -24.486 22.615 0.79 0.00 H +ATOM 221 HG2 ARG A 31 102.266 -21.881 21.685 0.79 0.00 H +ATOM 222 HG3 ARG A 31 101.271 -22.019 22.879 0.79 0.00 H +ATOM 223 HD2 ARG A 31 102.956 -23.033 24.183 0.79 0.00 H +ATOM 224 HD3 ARG A 31 103.951 -22.942 22.986 0.79 0.00 H +ATOM 225 HE ARG A 31 103.307 -20.871 24.612 0.79 0.00 H +ATOM 226 HH11 ARG A 31 104.886 -21.628 21.808 0.79 0.00 H +ATOM 227 HH12 ARG A 31 105.717 -20.393 21.745 0.79 0.00 H +ATOM 228 HH21 ARG A 31 104.568 -18.996 24.515 0.79 0.00 H +ATOM 229 HH22 ARG A 31 105.523 -18.795 23.390 0.79 0.00 H +ATOM 230 N ASP A 32 100.812 -26.099 19.910 1.00 0.00 N +ATOM 231 CA ASP A 32 100.562 -27.509 19.634 1.00 0.00 C +ATOM 232 C ASP A 32 101.488 -28.013 18.531 1.00 0.00 C +ATOM 233 O ASP A 32 101.929 -29.162 18.567 1.00 0.00 O +ATOM 234 CB ASP A 32 99.128 -27.739 19.163 1.00 0.00 C +ATOM 235 CG ASP A 32 98.113 -27.638 20.251 1.00 0.00 C +ATOM 236 OD1 ASP A 32 96.932 -27.456 19.906 1.00 0.00 O +ATOM 237 OD2 ASP A 32 98.490 -27.713 21.428 1.00 0.00 O +ATOM 238 H ASP A 32 100.139 -25.577 19.794 1.00 0.00 H +ATOM 239 HA ASP A 32 100.720 -27.987 20.463 1.00 0.00 H +ATOM 240 HB2 ASP A 32 98.915 -27.091 18.473 1.00 0.00 H +ATOM 241 HB3 ASP A 32 99.067 -28.617 18.756 1.00 0.00 H +ATOM 242 N LEU A 33 101.783 -27.170 17.538 1.00 0.00 N +ATOM 243 CA LEU A 33 102.640 -27.551 16.422 1.00 0.00 C +ATOM 244 C LEU A 33 104.103 -27.657 16.825 1.00 0.00 C +ATOM 245 O LEU A 33 104.902 -28.272 16.114 1.00 0.00 O +ATOM 246 CB LEU A 33 102.495 -26.487 15.337 1.00 0.00 C +ATOM 247 CG LEU A 33 102.978 -26.866 13.951 1.00 0.00 C +ATOM 248 CD1 LEU A 33 102.140 -28.008 13.394 1.00 0.00 C +ATOM 249 CD2 LEU A 33 102.923 -25.613 13.083 1.00 0.00 C +ATOM 250 H LEU A 33 101.490 -26.363 17.496 1.00 0.00 H +ATOM 251 HA LEU A 33 102.365 -28.426 16.107 1.00 0.00 H +ATOM 252 HB2 LEU A 33 101.559 -26.241 15.276 1.00 0.00 H +ATOM 253 HB3 LEU A 33 102.978 -25.695 15.621 1.00 0.00 H +ATOM 254 HG LEU A 33 103.892 -27.190 13.972 1.00 0.00 H +ATOM 255 HD11 LEU A 33 102.458 -28.241 12.508 1.00 0.00 H +ATOM 256 HD12 LEU A 33 102.215 -28.779 13.977 1.00 0.00 H +ATOM 257 HD13 LEU A 33 101.211 -27.732 13.341 1.00 0.00 H +ATOM 258 HD21 LEU A 33 103.228 -25.826 12.187 1.00 0.00 H +ATOM 259 HD22 LEU A 33 102.011 -25.286 13.045 1.00 0.00 H +ATOM 260 HD23 LEU A 33 103.496 -24.929 13.465 1.00 0.00 H +ATOM 261 N GLY A 34 104.486 -27.041 17.932 1.00 0.00 N +ATOM 262 CA GLY A 34 105.832 -27.155 18.442 1.00 0.00 C +ATOM 263 C GLY A 34 106.570 -25.845 18.511 1.00 0.00 C +ATOM 264 O GLY A 34 107.762 -25.859 18.822 1.00 0.00 O +ATOM 265 H GLY A 34 103.969 -26.545 18.407 1.00 0.00 H +ATOM 266 HA2 GLY A 34 105.800 -27.546 19.329 1.00 0.00 H +ATOM 267 HA3 GLY A 34 106.331 -27.768 17.880 1.00 0.00 H +ATOM 268 N VAL A 35 105.946 -24.711 18.224 1.00 0.00 N +ATOM 269 CA VAL A 35 106.610 -23.419 18.414 1.00 0.00 C +ATOM 270 C VAL A 35 106.761 -23.171 19.906 1.00 0.00 C +ATOM 271 O VAL A 35 105.794 -23.292 20.673 1.00 0.00 O +ATOM 272 CB VAL A 35 105.827 -22.284 17.741 1.00 0.00 C +ATOM 273 CG1 VAL A 35 106.561 -20.975 17.971 1.00 0.00 C +ATOM 274 CG2 VAL A 35 105.647 -22.551 16.266 1.00 0.00 C +ATOM 275 H VAL A 35 105.143 -24.662 17.920 1.00 0.00 H +ATOM 276 HA VAL A 35 107.485 -23.440 17.996 1.00 0.00 H +ATOM 277 HB VAL A 35 104.941 -22.229 18.133 1.00 0.00 H +ATOM 278 HG11 VAL A 35 106.073 -20.251 17.548 1.00 0.00 H +ATOM 279 HG12 VAL A 35 106.630 -20.805 18.924 1.00 0.00 H +ATOM 280 HG13 VAL A 35 107.450 -21.031 17.588 1.00 0.00 H +ATOM 281 HG21 VAL A 35 105.150 -21.822 15.863 1.00 0.00 H +ATOM 282 HG22 VAL A 35 106.516 -22.623 15.842 1.00 0.00 H +ATOM 283 HG23 VAL A 35 105.159 -23.380 16.144 1.00 0.00 H +ATOM 284 N ARG A 36 107.977 -22.858 20.329 1.00 0.00 N +ATOM 285 CA ARG A 36 108.287 -22.621 21.729 1.00 0.00 C +ATOM 286 C ARG A 36 108.839 -21.218 21.930 1.00 0.00 C +ATOM 287 O ARG A 36 109.431 -20.620 21.026 1.00 0.00 O +ATOM 288 CB ARG A 36 109.330 -23.620 22.205 1.00 0.00 C +ATOM 289 CG ARG A 36 108.840 -25.057 22.197 1.00 0.00 C +ATOM 290 CD ARG A 36 107.760 -25.288 23.247 1.00 0.00 C +ATOM 291 NE ARG A 36 107.151 -26.615 23.185 1.00 0.00 N +ATOM 292 CZ ARG A 36 106.019 -26.902 22.554 1.00 0.00 C +ATOM 293 NH1 ARG A 36 105.357 -25.962 21.905 1.00 0.00 N +ATOM 294 NH2 ARG A 36 105.558 -28.142 22.570 1.00 0.00 N +ATOM 295 H ARG A 36 108.654 -22.776 19.804 1.00 0.00 H +ATOM 296 HA ARG A 36 107.467 -22.721 22.237 1.00 0.00 H +ATOM 297 HB2 ARG A 36 110.116 -23.551 21.640 1.00 0.00 H +ATOM 298 HB3 ARG A 36 109.606 -23.385 23.105 1.00 0.00 H +ATOM 299 HG2 ARG A 36 108.490 -25.275 21.319 1.00 0.00 H +ATOM 300 HG3 ARG A 36 109.586 -25.655 22.362 1.00 0.00 H +ATOM 301 HD2 ARG A 36 108.144 -25.159 24.128 1.00 0.00 H +ATOM 302 HD3 ARG A 36 107.067 -24.618 23.139 1.00 0.00 H +ATOM 303 HE ARG A 36 107.556 -27.258 23.587 1.00 0.00 H +ATOM 304 HH11 ARG A 36 105.659 -25.157 21.889 1.00 0.00 H +ATOM 305 HH12 ARG A 36 104.624 -26.155 21.498 1.00 0.00 H +ATOM 306 HH21 ARG A 36 105.991 -28.756 22.988 1.00 0.00 H +ATOM 307 HH22 ARG A 36 104.825 -28.334 22.163 1.00 0.00 H +ATOM 308 N SER A 37 108.631 -20.678 23.131 0.56 0.00 N +ATOM 309 CA SER A 37 109.252 -19.415 23.493 0.56 0.00 C +ATOM 310 C SER A 37 110.756 -19.496 23.270 0.56 0.00 C +ATOM 311 O SER A 37 111.410 -20.474 23.641 0.56 0.00 O +ATOM 312 CB SER A 37 108.919 -19.086 24.953 0.56 0.00 C +ATOM 313 OG SER A 37 107.537 -18.823 25.071 0.56 0.00 O +ATOM 314 H SER A 37 108.137 -21.027 23.743 0.56 0.00 H +ATOM 315 HA SER A 37 108.906 -18.703 22.933 0.56 0.00 H +ATOM 316 HB2 SER A 37 109.167 -19.828 25.527 0.56 0.00 H +ATOM 317 HB3 SER A 37 109.431 -18.316 25.246 0.56 0.00 H +ATOM 318 HG SER A 37 107.393 -18.008 24.926 0.56 0.00 H +ATOM 319 N GLY A 38 111.293 -18.488 22.609 1.00 0.00 N +ATOM 320 CA GLY A 38 112.692 -18.454 22.283 1.00 0.00 C +ATOM 321 C GLY A 38 113.032 -18.875 20.870 1.00 0.00 C +ATOM 322 O GLY A 38 114.181 -18.703 20.456 1.00 0.00 O +ATOM 323 H GLY A 38 110.850 -17.803 22.338 1.00 0.00 H +ATOM 324 HA2 GLY A 38 113.021 -17.553 22.425 1.00 0.00 H +ATOM 325 HA3 GLY A 38 113.168 -19.031 22.901 1.00 0.00 H +ATOM 326 N ASP A 39 112.091 -19.465 20.146 1.00 0.00 N +ATOM 327 CA ASP A 39 112.374 -20.013 18.838 1.00 0.00 C +ATOM 328 C ASP A 39 112.679 -18.910 17.827 1.00 0.00 C +ATOM 329 O ASP A 39 112.276 -17.745 17.957 1.00 0.00 O +ATOM 330 CB ASP A 39 111.183 -20.811 18.321 1.00 0.00 C +ATOM 331 CG ASP A 39 111.100 -22.203 18.907 1.00 0.00 C +ATOM 332 OD1 ASP A 39 111.976 -22.631 19.699 1.00 0.00 O +ATOM 333 OD2 ASP A 39 110.148 -22.928 18.543 1.00 0.00 O +ATOM 334 H ASP A 39 111.275 -19.557 20.401 1.00 0.00 H +ATOM 335 HA ASP A 39 113.149 -20.589 18.934 1.00 0.00 H +ATOM 336 HB2 ASP A 39 110.366 -20.331 18.526 1.00 0.00 H +ATOM 337 HB3 ASP A 39 111.239 -20.876 17.355 1.00 0.00 H +ATOM 338 N MET A 40 113.424 -19.326 16.803 1.00 0.00 N +ATOM 339 CA MET A 40 113.751 -18.547 15.617 1.00 0.00 C +ATOM 340 C MET A 40 112.945 -19.146 14.474 1.00 0.00 C +ATOM 341 O MET A 40 113.224 -20.261 14.037 1.00 0.00 O +ATOM 342 CB MET A 40 115.245 -18.690 15.365 1.00 0.00 C +ATOM 343 CG MET A 40 115.706 -18.274 13.982 1.00 0.00 C +ATOM 344 SD MET A 40 115.956 -16.512 13.743 1.00 0.00 S +ATOM 345 CE MET A 40 114.364 -16.005 13.094 1.00 0.00 C +ATOM 346 H MET A 40 113.769 -20.113 16.784 1.00 0.00 H +ATOM 347 HA MET A 40 113.541 -17.605 15.711 1.00 0.00 H +ATOM 348 HB2 MET A 40 115.722 -18.160 16.023 1.00 0.00 H +ATOM 349 HB3 MET A 40 115.496 -19.616 15.510 1.00 0.00 H +ATOM 350 HG2 MET A 40 116.538 -18.732 13.785 1.00 0.00 H +ATOM 351 HG3 MET A 40 115.053 -18.582 13.335 1.00 0.00 H +ATOM 352 HE1 MET A 40 114.374 -15.051 12.921 1.00 0.00 H +ATOM 353 HE2 MET A 40 114.184 -16.481 12.268 1.00 0.00 H +ATOM 354 HE3 MET A 40 113.671 -16.208 13.741 1.00 0.00 H +ATOM 355 N VAL A 41 111.948 -18.404 13.989 0.73 0.00 N +ATOM 356 CA VAL A 41 110.964 -18.943 13.049 0.73 0.00 C +ATOM 357 C VAL A 41 110.920 -18.114 11.774 0.73 0.00 C +ATOM 358 O VAL A 41 110.817 -16.882 11.841 0.73 0.00 O +ATOM 359 CB VAL A 41 109.565 -18.959 13.687 0.73 0.00 C +ATOM 360 CG1 VAL A 41 108.492 -19.366 12.691 0.73 0.00 C +ATOM 361 CG2 VAL A 41 109.600 -19.897 14.869 0.73 0.00 C +ATOM 362 H VAL A 41 111.824 -17.578 14.195 0.73 0.00 H +ATOM 363 HA VAL A 41 111.231 -19.849 12.829 0.73 0.00 H +ATOM 364 HB VAL A 41 109.334 -18.064 13.980 0.73 0.00 H +ATOM 365 HG11 VAL A 41 107.626 -19.364 13.129 0.73 0.00 H +ATOM 366 HG12 VAL A 41 108.481 -18.738 11.952 0.73 0.00 H +ATOM 367 HG13 VAL A 41 108.682 -20.256 12.355 0.73 0.00 H +ATOM 368 HG21 VAL A 41 108.726 -19.923 15.288 0.73 0.00 H +ATOM 369 HG22 VAL A 41 109.841 -20.787 14.569 0.73 0.00 H +ATOM 370 HG23 VAL A 41 110.256 -19.584 15.511 0.73 0.00 H +ATOM 371 N MET A 42 110.904 -18.803 10.614 1.00 0.00 N +ATOM 372 CA MET A 42 110.728 -18.174 9.307 1.00 0.00 C +ATOM 373 C MET A 42 109.391 -18.670 8.767 1.00 0.00 C +ATOM 374 O MET A 42 109.251 -19.871 8.477 1.00 0.00 O +ATOM 375 CB MET A 42 111.860 -18.542 8.351 1.00 0.00 C +ATOM 376 CG MET A 42 111.631 -17.955 7.005 1.00 0.00 C +ATOM 377 SD MET A 42 113.158 -18.107 6.027 1.00 0.00 S +ATOM 378 CE MET A 42 112.777 -16.992 4.670 1.00 0.00 C +ATOM 379 H MET A 42 110.997 -19.657 10.575 1.00 0.00 H +ATOM 380 HA MET A 42 110.742 -17.208 9.390 1.00 0.00 H +ATOM 381 HB2 MET A 42 112.705 -18.224 8.707 1.00 0.00 H +ATOM 382 HB3 MET A 42 111.927 -19.507 8.280 1.00 0.00 H +ATOM 383 HG2 MET A 42 110.901 -18.412 6.560 1.00 0.00 H +ATOM 384 HG3 MET A 42 111.375 -17.023 7.085 1.00 0.00 H +ATOM 385 HE1 MET A 42 113.523 -16.970 4.050 1.00 0.00 H +ATOM 386 HE2 MET A 42 111.982 -17.303 4.209 1.00 0.00 H +ATOM 387 HE3 MET A 42 112.620 -16.100 5.018 1.00 0.00 H +ATOM 388 N PRO A 43 108.370 -17.818 8.661 1.00 0.00 N +ATOM 389 CA PRO A 43 107.059 -18.292 8.208 1.00 0.00 C +ATOM 390 C PRO A 43 106.883 -18.170 6.704 1.00 0.00 C +ATOM 391 O PRO A 43 107.387 -17.250 6.064 1.00 0.00 O +ATOM 392 CB PRO A 43 106.080 -17.333 8.906 1.00 0.00 C +ATOM 393 CG PRO A 43 106.854 -16.050 8.982 1.00 0.00 C +ATOM 394 CD PRO A 43 108.316 -16.423 9.158 1.00 0.00 C +ATOM 395 HA PRO A 43 106.929 -19.231 8.416 1.00 0.00 H +ATOM 396 HB2 PRO A 43 105.259 -17.227 8.400 1.00 0.00 H +ATOM 397 HB3 PRO A 43 105.830 -17.654 9.787 1.00 0.00 H +ATOM 398 HG2 PRO A 43 106.728 -15.525 8.176 1.00 0.00 H +ATOM 399 HG3 PRO A 43 106.546 -15.507 9.725 1.00 0.00 H +ATOM 400 HD2 PRO A 43 108.899 -15.838 8.649 1.00 0.00 H +ATOM 401 HD3 PRO A 43 108.593 -16.362 10.086 1.00 0.00 H +ATOM 402 N HIS A 44 106.098 -19.100 6.171 1.00 0.00 N +ATOM 403 CA HIS A 44 105.584 -19.053 4.802 1.00 0.00 C +ATOM 404 C HIS A 44 104.088 -19.288 4.928 1.00 0.00 C +ATOM 405 O HIS A 44 103.671 -20.354 5.381 1.00 0.00 O +ATOM 406 CB HIS A 44 106.209 -20.137 3.920 1.00 0.00 C +ATOM 407 CG HIS A 44 107.693 -20.020 3.767 1.00 0.00 C +ATOM 408 ND1 HIS A 44 108.308 -18.935 3.187 1.00 0.00 N +ATOM 409 CD2 HIS A 44 108.681 -20.853 4.166 1.00 0.00 C +ATOM 410 CE1 HIS A 44 109.618 -19.124 3.204 1.00 0.00 C +ATOM 411 NE2 HIS A 44 109.870 -20.259 3.820 1.00 0.00 N +ATOM 412 H HIS A 44 105.841 -19.796 6.606 1.00 0.00 H +ATOM 413 HA HIS A 44 105.797 -18.205 4.383 1.00 0.00 H +ATOM 414 HB2 HIS A 44 106.000 -21.006 4.296 1.00 0.00 H +ATOM 415 HB3 HIS A 44 105.799 -20.102 3.042 1.00 0.00 H +ATOM 416 HD1 HIS A 44 107.907 -18.246 2.866 1.00 0.00 H +ATOM 417 HD2 HIS A 44 108.575 -21.672 4.593 1.00 0.00 H +ATOM 418 HE1 HIS A 44 110.254 -18.550 2.841 1.00 0.00 H +ATOM 419 HE2 HIS A 44 110.653 -20.577 3.980 1.00 0.00 H +ATOM 420 N VAL A 45 103.282 -18.295 4.554 1.00 0.00 N +ATOM 421 CA VAL A 45 101.859 -18.302 4.888 1.00 0.00 C +ATOM 422 C VAL A 45 100.988 -18.138 3.652 1.00 0.00 C +ATOM 423 O VAL A 45 101.184 -17.203 2.868 1.00 0.00 O +ATOM 424 CB VAL A 45 101.541 -17.158 5.864 1.00 0.00 C +ATOM 425 CG1 VAL A 45 100.066 -17.169 6.294 1.00 0.00 C +ATOM 426 CG2 VAL A 45 102.464 -17.220 7.071 1.00 0.00 C +ATOM 427 H VAL A 45 103.540 -17.608 4.106 1.00 0.00 H +ATOM 428 HA VAL A 45 101.665 -19.161 5.295 1.00 0.00 H +ATOM 429 HB VAL A 45 101.696 -16.320 5.400 1.00 0.00 H +ATOM 430 HG11 VAL A 45 99.902 -16.436 6.908 1.00 0.00 H +ATOM 431 HG12 VAL A 45 99.500 -17.069 5.513 1.00 0.00 H +ATOM 432 HG13 VAL A 45 99.863 -18.009 6.734 1.00 0.00 H +ATOM 433 HG21 VAL A 45 102.253 -16.493 7.678 1.00 0.00 H +ATOM 434 HG22 VAL A 45 102.344 -18.067 7.527 1.00 0.00 H +ATOM 435 HG23 VAL A 45 103.385 -17.139 6.779 1.00 0.00 H +ATOM 436 N SER A 46 99.972 -19.002 3.538 1.00 0.00 N +ATOM 437 CA SER A 46 98.850 -18.771 2.629 1.00 0.00 C +ATOM 438 C SER A 46 97.676 -18.240 3.458 1.00 0.00 C +ATOM 439 O SER A 46 97.016 -19.005 4.167 1.00 0.00 O +ATOM 440 CB SER A 46 98.425 -20.062 1.947 1.00 0.00 C +ATOM 441 OG SER A 46 97.204 -19.846 1.228 1.00 0.00 O +ATOM 442 H SER A 46 99.917 -19.735 3.985 1.00 0.00 H +ATOM 443 HA SER A 46 99.117 -18.138 1.944 1.00 0.00 H +ATOM 444 HB2 SER A 46 99.120 -20.362 1.340 1.00 0.00 H +ATOM 445 HB3 SER A 46 98.303 -20.762 2.607 1.00 0.00 H +ATOM 446 HG SER A 46 97.163 -19.045 0.979 1.00 0.00 H +ATOM 447 N LEU A 47 97.396 -16.935 3.372 1.00 0.00 N +ATOM 448 CA LEU A 47 96.293 -16.373 4.157 1.00 0.00 C +ATOM 449 C LEU A 47 94.938 -16.921 3.726 1.00 0.00 C +ATOM 450 O LEU A 47 94.018 -16.996 4.545 1.00 0.00 O +ATOM 451 CB LEU A 47 96.328 -14.850 4.115 1.00 0.00 C +ATOM 452 CG LEU A 47 97.490 -14.225 4.906 1.00 0.00 C +ATOM 453 CD1 LEU A 47 97.647 -12.762 4.571 1.00 0.00 C +ATOM 454 CD2 LEU A 47 97.309 -14.436 6.406 1.00 0.00 C +ATOM 455 H LEU A 47 97.820 -16.372 2.879 1.00 0.00 H +ATOM 456 HA LEU A 47 96.417 -16.652 5.078 1.00 0.00 H +ATOM 457 HB2 LEU A 47 96.388 -14.563 3.190 1.00 0.00 H +ATOM 458 HB3 LEU A 47 95.491 -14.507 4.465 1.00 0.00 H +ATOM 459 HG LEU A 47 98.308 -14.676 4.644 1.00 0.00 H +ATOM 460 HD11 LEU A 47 98.384 -12.390 5.081 1.00 0.00 H +ATOM 461 HD12 LEU A 47 97.828 -12.665 3.623 1.00 0.00 H +ATOM 462 HD13 LEU A 47 96.830 -12.289 4.794 1.00 0.00 H +ATOM 463 HD21 LEU A 47 98.053 -14.034 6.882 1.00 0.00 H +ATOM 464 HD22 LEU A 47 96.480 -14.022 6.693 1.00 0.00 H +ATOM 465 HD23 LEU A 47 97.279 -15.386 6.598 1.00 0.00 H +ATOM 466 N ARG A 48 94.795 -17.330 2.470 1.00 0.00 N +ATOM 467 CA ARG A 48 93.541 -17.933 2.022 1.00 0.00 C +ATOM 468 C ARG A 48 93.272 -19.252 2.742 1.00 0.00 C +ATOM 469 O ARG A 48 92.123 -19.563 3.080 1.00 0.00 O +ATOM 470 CB ARG A 48 93.587 -18.128 0.502 1.00 0.00 C +ATOM 471 CG ARG A 48 92.223 -18.217 -0.191 1.00 0.00 C +ATOM 472 CD ARG A 48 92.293 -18.061 -1.725 1.00 0.00 C +ATOM 473 NE ARG A 48 93.493 -17.385 -2.226 1.00 0.00 N +ATOM 474 CZ ARG A 48 93.602 -16.079 -2.458 1.00 0.00 C +ATOM 475 NH1 ARG A 48 92.583 -15.263 -2.231 1.00 0.00 N +ATOM 476 NH2 ARG A 48 94.747 -15.590 -2.915 1.00 0.00 N +ATOM 477 H ARG A 48 95.404 -17.269 1.866 1.00 0.00 H +ATOM 478 HA ARG A 48 92.808 -17.337 2.242 1.00 0.00 H +ATOM 479 HB2 ARG A 48 94.084 -17.392 0.112 1.00 0.00 H +ATOM 480 HB3 ARG A 48 94.084 -18.939 0.310 1.00 0.00 H +ATOM 481 HG2 ARG A 48 91.817 -19.072 0.021 1.00 0.00 H +ATOM 482 HG3 ARG A 48 91.641 -17.530 0.169 1.00 0.00 H +ATOM 483 HD2 ARG A 48 92.242 -18.942 -2.129 1.00 0.00 H +ATOM 484 HD3 ARG A 48 91.513 -17.567 -2.022 1.00 0.00 H +ATOM 485 HE ARG A 48 94.184 -17.873 -2.383 1.00 0.00 H +ATOM 486 HH11 ARG A 48 91.840 -15.576 -1.930 1.00 0.00 H +ATOM 487 HH12 ARG A 48 92.664 -14.421 -2.384 1.00 0.00 H +ATOM 488 HH21 ARG A 48 95.412 -16.116 -3.059 1.00 0.00 H +ATOM 489 HH22 ARG A 48 94.824 -14.747 -3.067 1.00 0.00 H +ATOM 490 N ALA A 49 94.320 -20.037 2.989 1.00 0.00 N +ATOM 491 CA ALA A 49 94.153 -21.297 3.694 1.00 0.00 C +ATOM 492 C ALA A 49 93.859 -21.077 5.167 1.00 0.00 C +ATOM 493 O ALA A 49 93.142 -21.877 5.775 1.00 0.00 O +ATOM 494 CB ALA A 49 95.425 -22.130 3.561 1.00 0.00 C +ATOM 495 H ALA A 49 95.128 -19.857 2.757 1.00 0.00 H +ATOM 496 HA ALA A 49 93.400 -21.762 3.297 1.00 0.00 H +ATOM 497 HB1 ALA A 49 95.312 -22.971 4.032 1.00 0.00 H +ATOM 498 HB2 ALA A 49 95.600 -22.306 2.623 1.00 0.00 H +ATOM 499 HB3 ALA A 49 96.172 -21.643 3.943 1.00 0.00 H +ATOM 500 N VAL A 50 94.408 -20.011 5.753 1.00 0.00 N +ATOM 501 CA VAL A 50 94.203 -19.742 7.171 1.00 0.00 C +ATOM 502 C VAL A 50 92.749 -19.399 7.449 1.00 0.00 C +ATOM 503 O VAL A 50 92.189 -19.796 8.478 1.00 0.00 O +ATOM 504 CB VAL A 50 95.154 -18.617 7.617 1.00 0.00 C +ATOM 505 CG1 VAL A 50 94.781 -18.100 9.013 1.00 0.00 C +ATOM 506 CG2 VAL A 50 96.600 -19.100 7.590 1.00 0.00 C +ATOM 507 H VAL A 50 94.900 -19.435 5.346 1.00 0.00 H +ATOM 508 HA VAL A 50 94.407 -20.538 7.686 1.00 0.00 H +ATOM 509 HB VAL A 50 95.063 -17.880 6.993 1.00 0.00 H +ATOM 510 HG11 VAL A 50 95.393 -17.393 9.271 1.00 0.00 H +ATOM 511 HG12 VAL A 50 93.875 -17.753 8.998 1.00 0.00 H +ATOM 512 HG13 VAL A 50 94.838 -18.826 9.653 1.00 0.00 H +ATOM 513 HG21 VAL A 50 97.187 -18.381 7.873 1.00 0.00 H +ATOM 514 HG22 VAL A 50 96.701 -19.855 8.191 1.00 0.00 H +ATOM 515 HG23 VAL A 50 96.834 -19.372 6.689 1.00 0.00 H +ATOM 516 N GLY A 51 92.122 -18.640 6.562 1.00 0.00 N +ATOM 517 CA GLY A 51 90.753 -18.233 6.765 1.00 0.00 C +ATOM 518 C GLY A 51 90.639 -16.944 7.546 1.00 0.00 C +ATOM 519 O GLY A 51 91.630 -16.370 8.002 1.00 0.00 O +ATOM 520 H GLY A 51 92.478 -18.352 5.834 1.00 0.00 H +ATOM 521 HA2 GLY A 51 90.320 -18.125 5.904 1.00 0.00 H +ATOM 522 HA3 GLY A 51 90.277 -18.935 7.235 1.00 0.00 H +ATOM 523 N PRO A 52 89.412 -16.453 7.701 1.00 0.00 N +ATOM 524 CA PRO A 52 89.218 -15.145 8.340 1.00 0.00 C +ATOM 525 C PRO A 52 89.832 -15.066 9.732 1.00 0.00 C +ATOM 526 O PRO A 52 89.767 -16.005 10.531 1.00 0.00 O +ATOM 527 CB PRO A 52 87.692 -14.979 8.386 1.00 0.00 C +ATOM 528 CG PRO A 52 87.109 -16.302 7.935 1.00 0.00 C +ATOM 529 CD PRO A 52 88.172 -16.983 7.113 1.00 0.00 C +ATOM 530 HA PRO A 52 89.662 -14.437 7.847 1.00 0.00 H +ATOM 531 HB2 PRO A 52 87.395 -14.757 9.282 1.00 0.00 H +ATOM 532 HB3 PRO A 52 87.404 -14.258 7.805 1.00 0.00 H +ATOM 533 HG2 PRO A 52 86.861 -16.847 8.698 1.00 0.00 H +ATOM 534 HG3 PRO A 52 86.304 -16.164 7.411 1.00 0.00 H +ATOM 535 HD2 PRO A 52 88.122 -17.949 7.185 1.00 0.00 H +ATOM 536 HD3 PRO A 52 88.096 -16.765 6.171 1.00 0.00 H +ATOM 537 N LEU A 53 90.429 -13.915 10.002 1.00 0.00 N +ATOM 538 CA LEU A 53 91.100 -13.621 11.253 1.00 0.00 C +ATOM 539 C LEU A 53 90.407 -12.449 11.934 1.00 0.00 C +ATOM 540 O LEU A 53 89.912 -11.529 11.281 1.00 0.00 O +ATOM 541 CB LEU A 53 92.567 -13.278 10.983 1.00 0.00 C +ATOM 542 CG LEU A 53 93.405 -14.387 10.345 1.00 0.00 C +ATOM 543 CD1 LEU A 53 94.755 -13.852 9.909 1.00 0.00 C +ATOM 544 CD2 LEU A 53 93.560 -15.545 11.327 1.00 0.00 C +ATOM 545 H LEU A 53 90.455 -13.263 9.442 1.00 0.00 H +ATOM 546 HA LEU A 53 91.060 -14.397 11.834 1.00 0.00 H +ATOM 547 HB2 LEU A 53 92.598 -12.500 10.405 1.00 0.00 H +ATOM 548 HB3 LEU A 53 92.982 -13.025 11.822 1.00 0.00 H +ATOM 549 HG LEU A 53 92.950 -14.714 9.553 1.00 0.00 H +ATOM 550 HD11 LEU A 53 95.272 -14.567 9.507 1.00 0.00 H +ATOM 551 HD12 LEU A 53 94.628 -13.142 9.260 1.00 0.00 H +ATOM 552 HD13 LEU A 53 95.230 -13.504 10.680 1.00 0.00 H +ATOM 553 HD21 LEU A 53 94.092 -16.246 10.919 1.00 0.00 H +ATOM 554 HD22 LEU A 53 94.002 -15.231 12.131 1.00 0.00 H +ATOM 555 HD23 LEU A 53 92.685 -15.895 11.556 1.00 0.00 H +ATOM 556 N ALA A 54 90.382 -12.497 13.263 1.00 0.00 N +ATOM 557 CA ALA A 54 89.644 -11.501 14.031 1.00 0.00 C +ATOM 558 C ALA A 54 89.928 -10.088 13.540 1.00 0.00 C +ATOM 559 O ALA A 54 89.000 -9.300 13.308 1.00 0.00 O +ATOM 560 CB ALA A 54 89.997 -11.641 15.515 1.00 0.00 C +ATOM 561 H ALA A 54 90.783 -13.094 13.736 1.00 0.00 H +ATOM 562 HA ALA A 54 88.695 -11.659 13.908 1.00 0.00 H +ATOM 563 HB1 ALA A 54 89.507 -10.979 16.028 1.00 0.00 H +ATOM 564 HB2 ALA A 54 89.758 -12.530 15.822 1.00 0.00 H +ATOM 565 HB3 ALA A 54 90.950 -11.503 15.636 1.00 0.00 H +ATOM 566 N ASP A 55 91.209 -9.740 13.395 1.00 0.00 N +ATOM 567 CA ASP A 55 91.620 -8.414 12.950 1.00 0.00 C +ATOM 568 C ASP A 55 92.512 -8.503 11.725 1.00 0.00 C +ATOM 569 O ASP A 55 93.477 -7.745 11.571 1.00 0.00 O +ATOM 570 CB ASP A 55 92.332 -7.664 14.064 1.00 0.00 C +ATOM 571 CG ASP A 55 91.421 -7.364 15.206 1.00 0.00 C +ATOM 572 OD1 ASP A 55 91.565 -8.011 16.258 1.00 0.00 O +ATOM 573 OD2 ASP A 55 90.527 -6.515 15.027 1.00 0.00 O +ATOM 574 H ASP A 55 91.865 -10.273 13.554 1.00 0.00 H +ATOM 575 HA ASP A 55 90.819 -7.923 12.711 1.00 0.00 H +ATOM 576 HB2 ASP A 55 93.082 -8.191 14.380 1.00 0.00 H +ATOM 577 HB3 ASP A 55 92.695 -6.835 13.714 1.00 0.00 H +ATOM 578 N GLY A 56 92.178 -9.415 10.829 1.00 0.00 N +ATOM 579 CA GLY A 56 92.928 -9.578 9.613 1.00 0.00 C +ATOM 580 C GLY A 56 94.305 -10.147 9.857 1.00 0.00 C +ATOM 581 O GLY A 56 94.604 -10.660 10.937 1.00 0.00 O +ATOM 582 H GLY A 56 91.512 -9.952 10.913 1.00 0.00 H +ATOM 583 HA2 GLY A 56 92.441 -10.163 9.012 1.00 0.00 H +ATOM 584 HA3 GLY A 56 93.010 -8.719 9.169 1.00 0.00 H +ATOM 585 N PRO A 57 95.178 -10.037 8.853 1.00 0.00 N +ATOM 586 CA PRO A 57 96.515 -10.664 8.947 1.00 0.00 C +ATOM 587 C PRO A 57 97.314 -10.283 10.176 1.00 0.00 C +ATOM 588 O PRO A 57 98.096 -11.109 10.681 1.00 0.00 O +ATOM 589 CB PRO A 57 97.208 -10.188 7.663 1.00 0.00 C +ATOM 590 CG PRO A 57 96.064 -10.010 6.681 1.00 0.00 C +ATOM 591 CD PRO A 57 94.917 -9.470 7.513 1.00 0.00 C +ATOM 592 HA PRO A 57 96.441 -11.627 9.034 1.00 0.00 H +ATOM 593 HB2 PRO A 57 97.689 -9.357 7.804 1.00 0.00 H +ATOM 594 HB3 PRO A 57 97.853 -10.838 7.344 1.00 0.00 H +ATOM 595 HG2 PRO A 57 96.303 -9.395 5.970 1.00 0.00 H +ATOM 596 HG3 PRO A 57 95.828 -10.851 6.260 1.00 0.00 H +ATOM 597 HD2 PRO A 57 94.911 -8.500 7.529 1.00 0.00 H +ATOM 598 HD3 PRO A 57 94.057 -9.753 7.165 1.00 0.00 H +ATOM 599 N GLN A 58 97.127 -9.068 10.695 1.00 0.00 N +ATOM 600 CA GLN A 58 97.840 -8.679 11.907 1.00 0.00 C +ATOM 601 C GLN A 58 97.589 -9.669 13.044 1.00 0.00 C +ATOM 602 O GLN A 58 98.434 -9.828 13.933 1.00 0.00 O +ATOM 603 CB GLN A 58 97.429 -7.264 12.334 1.00 0.00 C +ATOM 604 CG GLN A 58 98.255 -6.776 13.476 1.00 0.00 C +ATOM 605 CD GLN A 58 99.692 -6.487 13.052 1.00 0.00 C +ATOM 606 OE1 GLN A 58 99.936 -5.926 11.980 1.00 0.00 O +ATOM 607 NE2 GLN A 58 100.646 -6.878 13.886 1.00 0.00 N +ATOM 608 H GLN A 58 96.604 -8.469 10.368 1.00 0.00 H +ATOM 609 HA GLN A 58 98.790 -8.687 11.709 1.00 0.00 H +ATOM 610 HB2 GLN A 58 97.523 -6.658 11.583 1.00 0.00 H +ATOM 611 HB3 GLN A 58 96.492 -7.260 12.586 1.00 0.00 H +ATOM 612 HG2 GLN A 58 97.857 -5.971 13.842 1.00 0.00 H +ATOM 613 HG3 GLN A 58 98.254 -7.440 14.183 1.00 0.00 H +ATOM 614 HE21 GLN A 58 100.439 -7.266 14.625 1.00 0.00 H +ATOM 615 HE22 GLN A 58 101.472 -6.743 13.688 1.00 0.00 H +ATOM 616 N THR A 59 96.410 -10.292 13.082 1.00 0.00 N +ATOM 617 CA THR A 59 96.133 -11.254 14.143 1.00 0.00 C +ATOM 618 C THR A 59 97.167 -12.371 14.143 1.00 0.00 C +ATOM 619 O THR A 59 97.652 -12.785 15.200 1.00 0.00 O +ATOM 620 CB THR A 59 94.737 -11.845 13.962 1.00 0.00 C +ATOM 621 OG1 THR A 59 93.764 -10.795 14.058 1.00 0.00 O +ATOM 622 CG2 THR A 59 94.446 -12.924 15.026 1.00 0.00 C +ATOM 623 H THR A 59 95.773 -10.175 12.517 1.00 0.00 H +ATOM 624 HA THR A 59 96.178 -10.790 14.994 1.00 0.00 H +ATOM 625 HB THR A 59 94.689 -12.264 13.088 1.00 0.00 H +ATOM 626 HG1 THR A 59 93.758 -10.352 13.344 1.00 0.00 H +ATOM 627 HG21 THR A 59 93.555 -13.282 14.889 1.00 0.00 H +ATOM 628 HG22 THR A 59 95.097 -13.639 14.949 1.00 0.00 H +ATOM 629 HG23 THR A 59 94.503 -12.530 15.911 1.00 0.00 H +ATOM 630 N LEU A 60 97.519 -12.873 12.955 1.00 0.00 N +ATOM 631 CA LEU A 60 98.505 -13.944 12.865 1.00 0.00 C +ATOM 632 C LEU A 60 99.915 -13.429 13.131 1.00 0.00 C +ATOM 633 O LEU A 60 100.720 -14.126 13.760 1.00 0.00 O +ATOM 634 CB LEU A 60 98.398 -14.600 11.500 1.00 0.00 C +ATOM 635 CG LEU A 60 99.382 -15.748 11.273 1.00 0.00 C +ATOM 636 CD1 LEU A 60 99.273 -16.853 12.256 1.00 0.00 C +ATOM 637 CD2 LEU A 60 99.166 -16.300 9.833 1.00 0.00 C +ATOM 638 H LEU A 60 97.201 -12.609 12.201 1.00 0.00 H +ATOM 639 HA LEU A 60 98.321 -14.605 13.550 1.00 0.00 H +ATOM 640 HB2 LEU A 60 97.495 -14.935 11.384 1.00 0.00 H +ATOM 641 HB3 LEU A 60 98.541 -13.926 10.817 1.00 0.00 H +ATOM 642 HG LEU A 60 100.274 -15.385 11.391 1.00 0.00 H +ATOM 643 HD11 LEU A 60 99.926 -17.539 12.046 1.00 0.00 H +ATOM 644 HD12 LEU A 60 99.440 -16.510 13.148 1.00 0.00 H +ATOM 645 HD13 LEU A 60 98.382 -17.234 12.218 1.00 0.00 H +ATOM 646 HD21 LEU A 60 99.783 -17.031 9.670 1.00 0.00 H +ATOM 647 HD22 LEU A 60 98.255 -16.620 9.742 1.00 0.00 H +ATOM 648 HD23 LEU A 60 99.325 -15.593 9.188 1.00 0.00 H +ATOM 649 N VAL A 61 100.234 -12.216 12.688 1.00 0.00 N +ATOM 650 CA VAL A 61 101.509 -11.615 13.062 1.00 0.00 C +ATOM 651 C VAL A 61 101.623 -11.528 14.574 1.00 0.00 C +ATOM 652 O VAL A 61 102.622 -11.940 15.167 1.00 0.00 O +ATOM 653 CB VAL A 61 101.692 -10.249 12.385 1.00 0.00 C +ATOM 654 CG1 VAL A 61 102.966 -9.594 12.887 1.00 0.00 C +ATOM 655 CG2 VAL A 61 101.704 -10.381 10.885 1.00 0.00 C +ATOM 656 H VAL A 61 99.737 -11.733 12.180 1.00 0.00 H +ATOM 657 HA VAL A 61 102.230 -12.182 12.746 1.00 0.00 H +ATOM 658 HB VAL A 61 100.938 -9.684 12.617 1.00 0.00 H +ATOM 659 HG11 VAL A 61 103.078 -8.732 12.457 1.00 0.00 H +ATOM 660 HG12 VAL A 61 102.910 -9.471 13.848 1.00 0.00 H +ATOM 661 HG13 VAL A 61 103.725 -10.160 12.678 1.00 0.00 H +ATOM 662 HG21 VAL A 61 101.821 -9.506 10.484 1.00 0.00 H +ATOM 663 HG22 VAL A 61 102.435 -10.959 10.617 1.00 0.00 H +ATOM 664 HG23 VAL A 61 100.864 -10.763 10.587 1.00 0.00 H +ATOM 665 N ASP A 62 100.598 -10.996 15.225 1.00 0.00 N +ATOM 666 CA ASP A 62 100.650 -10.891 16.681 1.00 0.00 C +ATOM 667 C ASP A 62 100.774 -12.263 17.321 1.00 0.00 C +ATOM 668 O ASP A 62 101.445 -12.430 18.345 1.00 0.00 O +ATOM 669 CB ASP A 62 99.391 -10.192 17.209 1.00 0.00 C +ATOM 670 CG ASP A 62 99.304 -8.741 16.808 1.00 0.00 C +ATOM 671 OD1 ASP A 62 100.350 -8.129 16.502 1.00 0.00 O +ATOM 672 OD2 ASP A 62 98.166 -8.203 16.811 1.00 0.00 O +ATOM 673 H ASP A 62 99.880 -10.696 14.858 1.00 0.00 H +ATOM 674 HA ASP A 62 101.432 -10.367 16.914 1.00 0.00 H +ATOM 675 HB2 ASP A 62 98.607 -10.660 16.881 1.00 0.00 H +ATOM 676 HB3 ASP A 62 99.375 -10.255 18.177 1.00 0.00 H +ATOM 677 N ALA A 63 100.079 -13.259 16.767 1.00 0.00 N +ATOM 678 CA ALA A 63 100.133 -14.598 17.344 1.00 0.00 C +ATOM 679 C ALA A 63 101.540 -15.185 17.222 1.00 0.00 C +ATOM 680 O ALA A 63 102.044 -15.824 18.156 1.00 0.00 O +ATOM 681 CB ALA A 63 99.117 -15.537 16.666 1.00 0.00 C +ATOM 682 H ALA A 63 99.580 -13.181 16.071 1.00 0.00 H +ATOM 683 HA ALA A 63 99.904 -14.520 18.283 1.00 0.00 H +ATOM 684 HB1 ALA A 63 99.173 -16.418 17.067 1.00 0.00 H +ATOM 685 HB2 ALA A 63 98.221 -15.185 16.785 1.00 0.00 H +ATOM 686 HB3 ALA A 63 99.316 -15.600 15.719 1.00 0.00 H +ATOM 687 N LEU A 64 102.195 -14.969 16.078 1.00 0.00 N +ATOM 688 CA LEU A 64 103.550 -15.477 15.879 1.00 0.00 C +ATOM 689 C LEU A 64 104.519 -14.840 16.858 1.00 0.00 C +ATOM 690 O LEU A 64 105.362 -15.514 17.458 1.00 0.00 O +ATOM 691 CB LEU A 64 104.003 -15.169 14.452 1.00 0.00 C +ATOM 692 CG LEU A 64 103.298 -15.898 13.316 1.00 0.00 C +ATOM 693 CD1 LEU A 64 103.652 -15.276 11.990 1.00 0.00 C +ATOM 694 CD2 LEU A 64 103.707 -17.370 13.356 1.00 0.00 C +ATOM 695 H LEU A 64 101.873 -14.533 15.410 1.00 0.00 H +ATOM 696 HA LEU A 64 103.543 -16.435 16.030 1.00 0.00 H +ATOM 697 HB2 LEU A 64 103.900 -14.216 14.305 1.00 0.00 H +ATOM 698 HB3 LEU A 64 104.951 -15.365 14.390 1.00 0.00 H +ATOM 699 HG LEU A 64 102.337 -15.827 13.423 1.00 0.00 H +ATOM 700 HD11 LEU A 64 103.196 -15.751 11.278 1.00 0.00 H +ATOM 701 HD12 LEU A 64 103.378 -14.346 11.985 1.00 0.00 H +ATOM 702 HD13 LEU A 64 104.611 -15.331 11.852 1.00 0.00 H +ATOM 703 HD21 LEU A 64 103.265 -17.848 12.637 1.00 0.00 H +ATOM 704 HD22 LEU A 64 104.668 -17.442 13.249 1.00 0.00 H +ATOM 705 HD23 LEU A 64 103.447 -17.755 14.208 1.00 0.00 H +ATOM 706 N ILE A 65 104.401 -13.530 17.042 1.00 0.00 N +ATOM 707 CA ILE A 65 105.259 -12.816 17.979 1.00 0.00 C +ATOM 708 C ILE A 65 105.022 -13.295 19.402 1.00 0.00 C +ATOM 709 O ILE A 65 105.970 -13.515 20.159 1.00 0.00 O +ATOM 710 CB ILE A 65 105.033 -11.299 17.831 1.00 0.00 C +ATOM 711 CG1 ILE A 65 105.540 -10.826 16.473 1.00 0.00 C +ATOM 712 CG2 ILE A 65 105.699 -10.526 18.969 1.00 0.00 C +ATOM 713 CD1 ILE A 65 105.135 -9.410 16.129 1.00 0.00 C +ATOM 714 H ILE A 65 103.829 -13.035 16.633 1.00 0.00 H +ATOM 715 HA ILE A 65 106.188 -13.003 17.773 1.00 0.00 H +ATOM 716 HB ILE A 65 104.080 -11.124 17.883 1.00 0.00 H +ATOM 717 HG12 ILE A 65 106.508 -10.889 16.459 1.00 0.00 H +ATOM 718 HG13 ILE A 65 105.207 -11.425 15.786 1.00 0.00 H +ATOM 719 HG21 ILE A 65 105.541 -9.576 18.851 1.00 0.00 H +ATOM 720 HG22 ILE A 65 105.325 -10.813 19.817 1.00 0.00 H +ATOM 721 HG23 ILE A 65 106.654 -10.698 18.962 1.00 0.00 H +ATOM 722 HD11 ILE A 65 105.489 -9.175 15.257 1.00 0.00 H +ATOM 723 HD12 ILE A 65 104.167 -9.345 16.113 1.00 0.00 H +ATOM 724 HD13 ILE A 65 105.489 -8.801 16.796 1.00 0.00 H +ATOM 725 N GLU A 66 103.761 -13.505 19.786 1.00 0.00 N +ATOM 726 CA GLU A 66 103.487 -14.022 21.116 1.00 0.00 C +ATOM 727 C GLU A 66 104.017 -15.443 21.273 1.00 0.00 C +ATOM 728 O GLU A 66 104.555 -15.810 22.317 1.00 0.00 O +ATOM 729 CB GLU A 66 101.984 -13.988 21.375 1.00 0.00 C +ATOM 730 CG GLU A 66 101.623 -14.488 22.740 1.00 0.00 C +ATOM 731 CD GLU A 66 100.217 -14.107 23.141 1.00 0.00 C +ATOM 732 OE1 GLU A 66 99.550 -14.926 23.780 1.00 0.00 O +ATOM 733 OE2 GLU A 66 99.797 -12.992 22.801 1.00 0.00 O +ATOM 734 H GLU A 66 103.067 -13.357 19.300 1.00 0.00 H +ATOM 735 HA GLU A 66 103.941 -13.462 21.765 1.00 0.00 H +ATOM 736 HB2 GLU A 66 101.662 -13.079 21.272 1.00 0.00 H +ATOM 737 HB3 GLU A 66 101.532 -14.527 20.707 1.00 0.00 H +ATOM 738 HG2 GLU A 66 101.712 -15.454 22.762 1.00 0.00 H +ATOM 739 HG3 GLU A 66 102.249 -14.131 23.389 1.00 0.00 H +ATOM 740 N ALA A 67 103.888 -16.264 20.230 1.00 0.00 N +ATOM 741 CA ALA A 67 104.331 -17.654 20.334 1.00 0.00 C +ATOM 742 C ALA A 67 105.841 -17.759 20.534 1.00 0.00 C +ATOM 743 O ALA A 67 106.315 -18.585 21.321 1.00 0.00 O +ATOM 744 CB ALA A 67 103.897 -18.432 19.090 1.00 0.00 C +ATOM 745 H ALA A 67 103.554 -16.042 19.469 1.00 0.00 H +ATOM 746 HA ALA A 67 103.912 -18.042 21.118 1.00 0.00 H +ATOM 747 HB1 ALA A 67 104.193 -19.353 19.164 1.00 0.00 H +ATOM 748 HB2 ALA A 67 102.930 -18.409 19.015 1.00 0.00 H +ATOM 749 HB3 ALA A 67 104.292 -18.028 18.301 1.00 0.00 H +ATOM 750 N VAL A 68 106.619 -16.920 19.856 1.00 0.00 N +ATOM 751 CA VAL A 68 108.073 -16.987 19.998 1.00 0.00 C +ATOM 752 C VAL A 68 108.539 -16.241 21.229 1.00 0.00 C +ATOM 753 O VAL A 68 109.653 -16.467 21.707 1.00 0.00 O +ATOM 754 CB VAL A 68 108.860 -16.546 18.747 1.00 0.00 C +ATOM 755 CG1 VAL A 68 108.455 -17.407 17.503 1.00 0.00 C +ATOM 756 CG2 VAL A 68 108.711 -15.075 18.476 1.00 0.00 C +ATOM 757 H VAL A 68 106.333 -16.314 19.317 1.00 0.00 H +ATOM 758 HA VAL A 68 108.274 -17.930 20.106 1.00 0.00 H +ATOM 759 HB VAL A 68 109.801 -16.701 18.924 1.00 0.00 H +ATOM 760 HG11 VAL A 68 108.960 -17.114 16.728 1.00 0.00 H +ATOM 761 HG12 VAL A 68 108.647 -18.341 17.680 1.00 0.00 H +ATOM 762 HG13 VAL A 68 107.507 -17.299 17.330 1.00 0.00 H +ATOM 763 HG21 VAL A 68 109.219 -14.839 17.684 1.00 0.00 H +ATOM 764 HG22 VAL A 68 107.775 -14.865 18.334 1.00 0.00 H +ATOM 765 HG23 VAL A 68 109.043 -14.571 19.235 1.00 0.00 H +ATOM 766 N GLY A 69 107.696 -15.389 21.770 1.00 0.00 N +ATOM 767 CA GLY A 69 107.983 -14.711 23.010 1.00 0.00 C +ATOM 768 C GLY A 69 108.999 -13.598 22.873 1.00 0.00 C +ATOM 769 O GLY A 69 109.527 -13.304 21.806 1.00 0.00 O +ATOM 770 H GLY A 69 106.935 -15.186 21.425 1.00 0.00 H +ATOM 771 HA2 GLY A 69 107.159 -14.344 23.367 1.00 0.00 H +ATOM 772 HA3 GLY A 69 108.309 -15.358 23.655 1.00 0.00 H +ATOM 773 N PRO A 70 109.286 -12.931 23.988 1.00 0.00 N +ATOM 774 CA PRO A 70 110.198 -11.778 23.939 1.00 0.00 C +ATOM 775 C PRO A 70 111.657 -12.129 23.715 1.00 0.00 C +ATOM 776 O PRO A 70 112.437 -11.217 23.392 1.00 0.00 O +ATOM 777 CB PRO A 70 109.974 -11.099 25.304 1.00 0.00 C +ATOM 778 CG PRO A 70 109.563 -12.206 26.174 1.00 0.00 C +ATOM 779 CD PRO A 70 108.725 -13.154 25.328 1.00 0.00 C +ATOM 780 HA PRO A 70 110.004 -11.210 23.177 1.00 0.00 H +ATOM 781 HB2 PRO A 70 110.783 -10.672 25.627 1.00 0.00 H +ATOM 782 HB3 PRO A 70 109.291 -10.412 25.253 1.00 0.00 H +ATOM 783 HG2 PRO A 70 110.338 -12.664 26.535 1.00 0.00 H +ATOM 784 HG3 PRO A 70 109.051 -11.877 26.929 1.00 0.00 H +ATOM 785 HD2 PRO A 70 108.819 -14.076 25.613 1.00 0.00 H +ATOM 786 HD3 PRO A 70 107.780 -12.939 25.368 1.00 0.00 H +ATOM 787 N THR A 71 112.045 -13.402 23.792 1.00 0.00 N +ATOM 788 CA THR A 71 113.397 -13.776 23.402 1.00 0.00 C +ATOM 789 C THR A 71 113.446 -14.439 22.023 1.00 0.00 C +ATOM 790 O THR A 71 114.537 -14.763 21.545 1.00 0.00 O +ATOM 791 CB THR A 71 114.066 -14.706 24.409 1.00 0.00 C +ATOM 792 OG1 THR A 71 113.480 -16.022 24.323 1.00 0.00 O +ATOM 793 CG2 THR A 71 113.934 -14.196 25.830 1.00 0.00 C +ATOM 794 H THR A 71 111.549 -14.051 24.062 1.00 0.00 H +ATOM 795 HA THR A 71 113.885 -12.938 23.373 1.00 0.00 H +ATOM 796 HB THR A 71 115.010 -14.741 24.188 1.00 0.00 H +ATOM 797 HG1 THR A 71 112.709 -15.965 23.993 1.00 0.00 H +ATOM 798 HG21 THR A 71 114.371 -14.813 26.437 1.00 0.00 H +ATOM 799 HG22 THR A 71 114.352 -13.323 25.901 1.00 0.00 H +ATOM 800 HG23 THR A 71 112.995 -14.124 26.062 1.00 0.00 H +ATOM 801 N GLY A 72 112.290 -14.659 21.384 1.00 0.00 N +ATOM 802 CA GLY A 72 112.252 -15.312 20.089 1.00 0.00 C +ATOM 803 C GLY A 72 112.431 -14.341 18.967 1.00 0.00 C +ATOM 804 O GLY A 72 112.481 -13.120 19.166 1.00 0.00 O +ATOM 805 H GLY A 72 111.519 -14.434 21.692 1.00 0.00 H +ATOM 806 HA2 GLY A 72 112.949 -15.986 20.047 1.00 0.00 H +ATOM 807 HA3 GLY A 72 111.405 -15.773 19.985 1.00 0.00 H +ATOM 808 N ASN A 73 112.555 -14.908 17.772 1.00 0.00 N +ATOM 809 CA ASN A 73 112.759 -14.085 16.601 1.00 0.00 C +ATOM 810 C ASN A 73 111.953 -14.604 15.414 1.00 0.00 C +ATOM 811 O ASN A 73 111.684 -15.807 15.288 1.00 0.00 O +ATOM 812 CB ASN A 73 114.231 -14.065 16.174 1.00 0.00 C +ATOM 813 CG ASN A 73 115.167 -13.476 17.206 1.00 0.00 C +ATOM 814 OD1 ASN A 73 115.377 -12.276 17.235 1.00 0.00 O +ATOM 815 ND2 ASN A 73 115.747 -14.324 18.044 1.00 0.00 N +ATOM 816 H ASN A 73 112.524 -15.755 17.624 1.00 0.00 H +ATOM 817 HA ASN A 73 112.469 -13.192 16.847 1.00 0.00 H +ATOM 818 HB2 ASN A 73 114.513 -14.972 15.977 1.00 0.00 H +ATOM 819 HB3 ASN A 73 114.312 -13.558 15.351 1.00 0.00 H +ATOM 820 HD21 ASN A 73 116.296 -14.033 18.638 1.00 0.00 H +ATOM 821 HD22 ASN A 73 115.574 -15.165 17.993 1.00 0.00 H +ATOM 822 N ILE A 74 111.562 -13.679 14.543 0.69 0.00 N +ATOM 823 CA ILE A 74 110.892 -13.990 13.285 0.69 0.00 C +ATOM 824 C ILE A 74 111.726 -13.425 12.148 0.69 0.00 C +ATOM 825 O ILE A 74 112.154 -12.262 12.204 0.69 0.00 O +ATOM 826 CB ILE A 74 109.479 -13.385 13.263 0.69 0.00 C +ATOM 827 CG1 ILE A 74 108.614 -14.036 14.313 0.69 0.00 C +ATOM 828 CG2 ILE A 74 108.857 -13.489 11.864 0.69 0.00 C +ATOM 829 CD1 ILE A 74 107.316 -13.300 14.605 0.69 0.00 C +ATOM 830 H ILE A 74 111.681 -12.837 14.669 0.69 0.00 H +ATOM 831 HA ILE A 74 110.804 -14.951 13.187 0.69 0.00 H +ATOM 832 HB ILE A 74 109.542 -12.441 13.476 0.69 0.00 H +ATOM 833 HG12 ILE A 74 108.404 -14.939 14.028 0.69 0.00 H +ATOM 834 HG13 ILE A 74 109.123 -14.109 15.135 0.69 0.00 H +ATOM 835 HG21 ILE A 74 107.968 -13.102 11.875 0.69 0.00 H +ATOM 836 HG22 ILE A 74 109.410 -13.010 11.227 0.69 0.00 H +ATOM 837 HG23 ILE A 74 108.800 -14.422 11.604 0.69 0.00 H +ATOM 838 HD11 ILE A 74 106.819 -13.778 15.287 0.69 0.00 H +ATOM 839 HD12 ILE A 74 107.515 -12.404 14.920 0.69 0.00 H +ATOM 840 HD13 ILE A 74 106.785 -13.247 13.795 0.69 0.00 H +ATOM 841 N LEU A 75 111.959 -14.248 11.125 1.00 0.00 N +ATOM 842 CA LEU A 75 112.620 -13.818 9.903 1.00 0.00 C +ATOM 843 C LEU A 75 111.708 -14.104 8.720 1.00 0.00 C +ATOM 844 O LEU A 75 111.168 -15.207 8.607 1.00 0.00 O +ATOM 845 CB LEU A 75 113.945 -14.562 9.689 1.00 0.00 C +ATOM 846 CG LEU A 75 114.719 -14.192 8.430 1.00 0.00 C +ATOM 847 CD1 LEU A 75 115.259 -12.812 8.548 1.00 0.00 C +ATOM 848 CD2 LEU A 75 115.862 -15.206 8.211 1.00 0.00 C +ATOM 849 H LEU A 75 111.734 -15.078 11.125 1.00 0.00 H +ATOM 850 HA LEU A 75 112.807 -12.869 9.978 1.00 0.00 H +ATOM 851 HB2 LEU A 75 114.515 -14.400 10.457 1.00 0.00 H +ATOM 852 HB3 LEU A 75 113.762 -15.514 9.667 1.00 0.00 H +ATOM 853 HG LEU A 75 114.123 -14.221 7.665 1.00 0.00 H +ATOM 854 HD11 LEU A 75 115.750 -12.586 7.742 1.00 0.00 H +ATOM 855 HD12 LEU A 75 114.527 -12.187 8.666 1.00 0.00 H +ATOM 856 HD13 LEU A 75 115.853 -12.761 9.313 1.00 0.00 H +ATOM 857 HD21 LEU A 75 116.355 -14.970 7.409 1.00 0.00 H +ATOM 858 HD22 LEU A 75 116.460 -15.189 8.974 1.00 0.00 H +ATOM 859 HD23 LEU A 75 115.490 -16.096 8.111 1.00 0.00 H +ATOM 860 N ALA A 76 111.494 -13.120 7.859 1.00 0.00 N +ATOM 861 CA ALA A 76 110.644 -13.335 6.696 1.00 0.00 C +ATOM 862 C ALA A 76 111.307 -12.795 5.441 1.00 0.00 C +ATOM 863 O ALA A 76 111.984 -11.760 5.473 1.00 0.00 O +ATOM 864 CB ALA A 76 109.314 -12.597 6.879 1.00 0.00 C +ATOM 865 H ALA A 76 111.826 -12.330 7.927 1.00 0.00 H +ATOM 866 HA ALA A 76 110.497 -14.290 6.607 1.00 0.00 H +ATOM 867 HB1 ALA A 76 108.753 -12.744 6.102 1.00 0.00 H +ATOM 868 HB2 ALA A 76 108.864 -12.932 7.670 1.00 0.00 H +ATOM 869 HB3 ALA A 76 109.482 -11.647 6.981 1.00 0.00 H +ATOM 870 N PHE A 77 111.123 -13.515 4.337 1.00 0.00 N +ATOM 871 CA PHE A 77 111.578 -13.060 3.019 1.00 0.00 C +ATOM 872 C PHE A 77 110.485 -12.189 2.409 1.00 0.00 C +ATOM 873 O PHE A 77 109.455 -12.691 1.959 1.00 0.00 O +ATOM 874 CB PHE A 77 111.910 -14.262 2.150 1.00 0.00 C +ATOM 875 CG PHE A 77 112.184 -13.919 0.715 1.00 0.00 C +ATOM 876 CD1 PHE A 77 111.749 -14.765 -0.299 1.00 0.00 C +ATOM 877 CD2 PHE A 77 112.872 -12.748 0.386 1.00 0.00 C +ATOM 878 CE1 PHE A 77 111.990 -14.448 -1.608 1.00 0.00 C +ATOM 879 CE2 PHE A 77 113.128 -12.439 -0.941 1.00 0.00 C +ATOM 880 CZ PHE A 77 112.703 -13.301 -1.929 1.00 0.00 C +ATOM 881 H PHE A 77 110.732 -14.281 4.328 1.00 0.00 H +ATOM 882 HA PHE A 77 112.387 -12.530 3.092 1.00 0.00 H +ATOM 883 HB2 PHE A 77 112.686 -14.712 2.519 1.00 0.00 H +ATOM 884 HB3 PHE A 77 111.172 -14.891 2.188 1.00 0.00 H +ATOM 885 HD1 PHE A 77 111.293 -15.548 -0.087 1.00 0.00 H +ATOM 886 HD2 PHE A 77 113.159 -12.174 1.059 1.00 0.00 H +ATOM 887 HE1 PHE A 77 111.675 -15.003 -2.285 1.00 0.00 H +ATOM 888 HE2 PHE A 77 113.582 -11.658 -1.162 1.00 0.00 H +ATOM 889 HZ PHE A 77 112.896 -13.112 -2.819 1.00 0.00 H +ATOM 890 N VAL A 78 110.706 -10.881 2.432 1.00 0.00 N +ATOM 891 CA VAL A 78 109.676 -9.917 2.052 1.00 0.00 C +ATOM 892 C VAL A 78 109.935 -9.312 0.676 1.00 0.00 C +ATOM 893 O VAL A 78 108.997 -8.837 0.028 1.00 0.00 O +ATOM 894 CB VAL A 78 109.479 -8.819 3.117 1.00 0.00 C +ATOM 895 CG1 VAL A 78 109.251 -9.480 4.488 1.00 0.00 C +ATOM 896 CG2 VAL A 78 110.674 -7.894 3.221 1.00 0.00 C +ATOM 897 H VAL A 78 111.453 -10.526 2.667 1.00 0.00 H +ATOM 898 HA VAL A 78 108.846 -10.416 1.998 1.00 0.00 H +ATOM 899 HB VAL A 78 108.712 -8.289 2.849 1.00 0.00 H +ATOM 900 HG11 VAL A 78 109.126 -8.793 5.162 1.00 0.00 H +ATOM 901 HG12 VAL A 78 108.461 -10.042 4.449 1.00 0.00 H +ATOM 902 HG13 VAL A 78 110.022 -10.022 4.718 1.00 0.00 H +ATOM 903 HG21 VAL A 78 110.505 -7.222 3.900 1.00 0.00 H +ATOM 904 HG22 VAL A 78 111.461 -8.407 3.463 1.00 0.00 H +ATOM 905 HG23 VAL A 78 110.822 -7.459 2.367 1.00 0.00 H +ATOM 906 N SER A 79 111.192 -9.256 0.255 1.00 0.00 N +ATOM 907 CA SER A 79 111.556 -8.681 -1.065 1.00 0.00 C +ATOM 908 C SER A 79 111.048 -7.233 -1.122 1.00 0.00 C +ATOM 909 O SER A 79 111.026 -6.539 -0.088 1.00 0.00 O +ATOM 910 CB SER A 79 111.122 -9.583 -2.233 1.00 0.00 C +ATOM 911 OG SER A 79 111.574 -9.113 -3.493 1.00 0.00 O +ATOM 912 H SER A 79 111.862 -9.544 0.711 1.00 0.00 H +ATOM 913 HA SER A 79 112.520 -8.647 -1.169 1.00 0.00 H +ATOM 914 HB2 SER A 79 111.462 -10.479 -2.087 1.00 0.00 H +ATOM 915 HB3 SER A 79 110.154 -9.645 -2.245 1.00 0.00 H +ATOM 916 HG SER A 79 112.408 -9.200 -3.542 1.00 0.00 H +ATOM 917 N TRP A 80 110.617 -6.770 -2.299 1.00 0.00 N +ATOM 918 CA TRP A 80 110.283 -5.375 -2.572 1.00 0.00 C +ATOM 919 C TRP A 80 109.259 -5.386 -3.697 1.00 0.00 C +ATOM 920 O TRP A 80 109.492 -5.972 -4.764 1.00 0.00 O +ATOM 921 CB TRP A 80 111.545 -4.657 -3.019 1.00 0.00 C +ATOM 922 CG TRP A 80 111.400 -3.220 -3.387 1.00 0.00 C +ATOM 923 CD1 TRP A 80 110.406 -2.383 -3.034 1.00 0.00 C +ATOM 924 CD2 TRP A 80 112.320 -2.462 -4.159 1.00 0.00 C +ATOM 925 NE1 TRP A 80 110.631 -1.127 -3.553 1.00 0.00 N +ATOM 926 CE2 TRP A 80 111.816 -1.141 -4.234 1.00 0.00 C +ATOM 927 CE3 TRP A 80 113.533 -2.757 -4.771 1.00 0.00 C +ATOM 928 CZ2 TRP A 80 112.478 -0.130 -4.931 1.00 0.00 C +ATOM 929 CZ3 TRP A 80 114.183 -1.759 -5.447 1.00 0.00 C +ATOM 930 CH2 TRP A 80 113.654 -0.457 -5.524 1.00 0.00 C +ATOM 931 H TRP A 80 110.508 -7.281 -2.982 1.00 0.00 H +ATOM 932 HA TRP A 80 109.927 -4.923 -1.791 1.00 0.00 H +ATOM 933 HB2 TRP A 80 112.200 -4.723 -2.307 1.00 0.00 H +ATOM 934 HB3 TRP A 80 111.909 -5.131 -3.783 1.00 0.00 H +ATOM 935 HD1 TRP A 80 109.672 -2.619 -2.514 1.00 0.00 H +ATOM 936 HE1 TRP A 80 110.112 -0.447 -3.463 1.00 0.00 H +ATOM 937 HE3 TRP A 80 113.895 -3.612 -4.722 1.00 0.00 H +ATOM 938 HZ2 TRP A 80 112.129 0.730 -4.987 1.00 0.00 H +ATOM 939 HZ3 TRP A 80 114.993 -1.946 -5.865 1.00 0.00 H +ATOM 940 HH2 TRP A 80 114.122 0.196 -5.993 1.00 0.00 H +ATOM 941 N ARG A 81 108.151 -4.680 -3.474 1.00 0.00 N +ATOM 942 CA ARG A 81 107.101 -4.571 -4.484 1.00 0.00 C +ATOM 943 C ARG A 81 107.660 -4.105 -5.819 1.00 0.00 C +ATOM 944 O ARG A 81 107.215 -4.548 -6.886 1.00 0.00 O +ATOM 945 CB ARG A 81 106.065 -3.554 -4.011 1.00 0.00 C +ATOM 946 CG ARG A 81 104.836 -3.436 -4.888 1.00 0.00 C +ATOM 947 CD ARG A 81 103.987 -2.235 -4.469 1.00 0.00 C +ATOM 948 NE ARG A 81 104.610 -0.991 -4.890 1.00 0.00 N +ATOM 949 CZ ARG A 81 104.120 0.218 -4.671 1.00 0.00 C +ATOM 950 NH1 ARG A 81 103.002 0.369 -3.983 1.00 0.00 N +ATOM 951 NH2 ARG A 81 104.774 1.267 -5.148 1.00 0.00 N +ATOM 952 H ARG A 81 107.989 -4.256 -2.743 1.00 0.00 H +ATOM 953 HA ARG A 81 106.703 -5.447 -4.604 1.00 0.00 H +ATOM 954 HB2 ARG A 81 105.784 -3.793 -3.114 1.00 0.00 H +ATOM 955 HB3 ARG A 81 106.489 -2.684 -3.953 1.00 0.00 H +ATOM 956 HG2 ARG A 81 105.103 -3.342 -5.816 1.00 0.00 H +ATOM 957 HG3 ARG A 81 104.309 -4.248 -4.826 1.00 0.00 H +ATOM 958 HD2 ARG A 81 103.102 -2.307 -4.860 1.00 0.00 H +ATOM 959 HD3 ARG A 81 103.873 -2.235 -3.506 1.00 0.00 H +ATOM 960 HE ARG A 81 105.356 -1.045 -5.315 1.00 0.00 H +ATOM 961 HH11 ARG A 81 102.590 -0.320 -3.676 1.00 0.00 H +ATOM 962 HH12 ARG A 81 102.687 1.157 -3.843 1.00 0.00 H +ATOM 963 HH21 ARG A 81 105.503 1.155 -5.591 1.00 0.00 H +ATOM 964 HH22 ARG A 81 104.470 2.060 -5.015 1.00 0.00 H +ATOM 965 N ASP A 82 108.621 -3.194 -5.775 1.00 0.00 N +ATOM 966 CA ASP A 82 109.094 -2.523 -6.979 1.00 0.00 C +ATOM 967 C ASP A 82 110.527 -2.914 -7.344 1.00 0.00 C +ATOM 968 O ASP A 82 111.282 -2.132 -7.926 1.00 0.00 O +ATOM 969 CB ASP A 82 108.948 -1.010 -6.842 1.00 0.00 C +ATOM 970 CG ASP A 82 107.528 -0.580 -6.554 1.00 0.00 C +ATOM 971 OD1 ASP A 82 106.605 -1.145 -7.157 1.00 0.00 O +ATOM 972 OD2 ASP A 82 107.354 0.322 -5.731 1.00 0.00 O +ATOM 973 H ASP A 82 109.016 -2.947 -5.052 1.00 0.00 H +ATOM 974 HA ASP A 82 108.534 -2.821 -7.713 1.00 0.00 H +ATOM 975 HB2 ASP A 82 109.527 -0.697 -6.129 1.00 0.00 H +ATOM 976 HB3 ASP A 82 109.250 -0.585 -7.660 1.00 0.00 H +ATOM 977 N SER A 83 110.915 -4.143 -7.076 1.00 0.00 N +ATOM 978 CA SER A 83 112.250 -4.553 -7.470 1.00 0.00 C +ATOM 979 C SER A 83 112.364 -4.548 -8.999 1.00 0.00 C +ATOM 980 O SER A 83 111.573 -5.225 -9.667 1.00 0.00 O +ATOM 981 CB SER A 83 112.528 -5.957 -6.936 1.00 0.00 C +ATOM 982 OG SER A 83 113.786 -6.382 -7.430 1.00 0.00 O +ATOM 983 H SER A 83 110.441 -4.741 -6.680 1.00 0.00 H +ATOM 984 HA SER A 83 112.899 -3.933 -7.102 1.00 0.00 H +ATOM 985 HB2 SER A 83 112.529 -5.955 -5.966 1.00 0.00 H +ATOM 986 HB3 SER A 83 111.830 -6.569 -7.217 1.00 0.00 H +ATOM 987 HG SER A 83 114.393 -5.908 -7.095 1.00 0.00 H +ATOM 988 N PRO A 84 113.368 -3.920 -9.563 1.00 0.00 N +ATOM 989 CA PRO A 84 113.543 -3.903 -11.030 1.00 0.00 C +ATOM 990 C PRO A 84 114.289 -5.134 -11.552 1.00 0.00 C +ATOM 991 O PRO A 84 115.184 -5.019 -12.404 1.00 0.00 O +ATOM 992 CB PRO A 84 114.324 -2.624 -11.259 1.00 0.00 C +ATOM 993 CG PRO A 84 115.209 -2.554 -10.064 1.00 0.00 C +ATOM 994 CD PRO A 84 114.358 -3.039 -8.926 1.00 0.00 C +ATOM 995 HA PRO A 84 112.699 -3.930 -11.508 1.00 0.00 H +ATOM 996 HB2 PRO A 84 114.835 -2.658 -12.083 1.00 0.00 H +ATOM 997 HB3 PRO A 84 113.740 -1.852 -11.319 1.00 0.00 H +ATOM 998 HG2 PRO A 84 115.996 -3.109 -10.176 1.00 0.00 H +ATOM 999 HG3 PRO A 84 115.520 -1.648 -9.909 1.00 0.00 H +ATOM 1000 HD2 PRO A 84 114.886 -3.517 -8.268 1.00 0.00 H +ATOM 1001 HD3 PRO A 84 113.930 -2.301 -8.464 1.00 0.00 H +ATOM 1002 N TYR A 85 113.930 -6.307 -11.041 1.00 0.00 N +ATOM 1003 CA TYR A 85 114.613 -7.541 -11.417 1.00 0.00 C +ATOM 1004 C TYR A 85 114.435 -7.848 -12.894 1.00 0.00 C +ATOM 1005 O TYR A 85 115.414 -7.947 -13.630 1.00 0.00 O +ATOM 1006 CB TYR A 85 114.070 -8.668 -10.539 1.00 0.00 C +ATOM 1007 CG TYR A 85 114.775 -9.972 -10.700 1.00 0.00 C +ATOM 1008 CD1 TYR A 85 115.880 -10.293 -9.912 1.00 0.00 C +ATOM 1009 CD2 TYR A 85 114.308 -10.917 -11.602 1.00 0.00 C +ATOM 1010 CE1 TYR A 85 116.528 -11.521 -10.051 1.00 0.00 C +ATOM 1011 CE2 TYR A 85 114.962 -12.146 -11.748 1.00 0.00 C +ATOM 1012 CZ TYR A 85 116.064 -12.423 -10.963 1.00 0.00 C +ATOM 1013 OH TYR A 85 116.729 -13.625 -11.081 1.00 0.00 O +ATOM 1014 H TYR A 85 113.292 -6.411 -10.474 1.00 0.00 H +ATOM 1015 HA TYR A 85 115.568 -7.445 -11.275 1.00 0.00 H +ATOM 1016 HB2 TYR A 85 114.127 -8.395 -9.610 1.00 0.00 H +ATOM 1017 HB3 TYR A 85 113.130 -8.795 -10.740 1.00 0.00 H +ATOM 1018 HD1 TYR A 85 116.189 -9.680 -9.285 1.00 0.00 H +ATOM 1019 HD2 TYR A 85 113.554 -10.732 -12.114 1.00 0.00 H +ATOM 1020 HE1 TYR A 85 117.269 -11.723 -9.527 1.00 0.00 H +ATOM 1021 HE2 TYR A 85 114.658 -12.770 -12.367 1.00 0.00 H +ATOM 1022 HH TYR A 85 117.412 -13.617 -10.592 1.00 0.00 H +ATOM 1023 N GLU A 86 113.191 -8.036 -13.338 0.75 0.00 N +ATOM 1024 CA GLU A 86 112.954 -8.367 -14.740 0.75 0.00 C +ATOM 1025 C GLU A 86 113.474 -7.274 -15.666 0.75 0.00 C +ATOM 1026 O GLU A 86 113.997 -7.564 -16.750 0.75 0.00 O +ATOM 1027 CB GLU A 86 111.458 -8.598 -14.949 0.75 0.00 C +ATOM 1028 CG GLU A 86 110.867 -9.801 -14.196 0.75 0.00 C +ATOM 1029 CD GLU A 86 110.199 -9.455 -12.859 0.75 0.00 C +ATOM 1030 OE1 GLU A 86 110.372 -8.330 -12.331 0.75 0.00 O +ATOM 1031 OE2 GLU A 86 109.497 -10.338 -12.327 0.75 0.00 O +ATOM 1032 H GLU A 86 112.484 -7.977 -12.852 0.75 0.00 H +ATOM 1033 HA GLU A 86 113.440 -9.177 -14.961 0.75 0.00 H +ATOM 1034 HB2 GLU A 86 110.981 -7.799 -14.676 0.75 0.00 H +ATOM 1035 HB3 GLU A 86 111.294 -8.717 -15.898 0.75 0.00 H +ATOM 1036 HG2 GLU A 86 110.214 -10.235 -14.767 0.75 0.00 H +ATOM 1037 HG3 GLU A 86 111.574 -10.444 -14.033 0.75 0.00 H +ATOM 1038 N GLN A 87 113.361 -6.014 -15.248 1.00 0.00 N +ATOM 1039 CA GLN A 87 113.753 -4.899 -16.098 1.00 0.00 C +ATOM 1040 C GLN A 87 115.254 -4.779 -16.279 1.00 0.00 C +ATOM 1041 O GLN A 87 115.683 -4.121 -17.230 1.00 0.00 O +ATOM 1042 CB GLN A 87 113.213 -3.602 -15.492 1.00 0.00 C +ATOM 1043 CG GLN A 87 111.688 -3.541 -15.405 1.00 0.00 C +ATOM 1044 CD GLN A 87 111.090 -4.160 -14.155 1.00 0.00 C +ATOM 1045 OE1 GLN A 87 111.740 -4.902 -13.443 1.00 0.00 O +ATOM 1046 NE2 GLN A 87 109.822 -3.861 -13.899 1.00 0.00 N +ATOM 1047 H GLN A 87 113.059 -5.787 -14.475 1.00 0.00 H +ATOM 1048 HA GLN A 87 113.378 -5.063 -16.977 1.00 0.00 H +ATOM 1049 HB2 GLN A 87 113.583 -3.494 -14.602 1.00 0.00 H +ATOM 1050 HB3 GLN A 87 113.527 -2.853 -16.022 1.00 0.00 H +ATOM 1051 HG2 GLN A 87 111.412 -2.612 -15.453 1.00 0.00 H +ATOM 1052 HG3 GLN A 87 111.315 -3.988 -16.181 1.00 0.00 H +ATOM 1053 HE21 GLN A 87 109.391 -3.333 -14.423 1.00 0.00 H +ATOM 1054 HE22 GLN A 87 109.432 -4.196 -13.209 1.00 0.00 H +ATOM 1055 N THR A 88 116.060 -5.376 -15.401 1.00 0.00 N +ATOM 1056 CA THR A 88 117.502 -5.272 -15.514 1.00 0.00 C +ATOM 1057 C THR A 88 118.157 -6.623 -15.750 1.00 0.00 C +ATOM 1058 O THR A 88 119.377 -6.673 -15.951 1.00 0.00 O +ATOM 1059 CB THR A 88 118.115 -4.642 -14.267 1.00 0.00 C +ATOM 1060 OG1 THR A 88 117.917 -5.518 -13.145 1.00 0.00 O +ATOM 1061 CG2 THR A 88 117.478 -3.291 -13.954 1.00 0.00 C +ATOM 1062 H THR A 88 115.786 -5.845 -14.734 1.00 0.00 H +ATOM 1063 HA THR A 88 117.670 -4.704 -16.282 1.00 0.00 H +ATOM 1064 HB THR A 88 119.061 -4.506 -14.434 1.00 0.00 H +ATOM 1065 HG1 THR A 88 117.725 -5.064 -12.465 1.00 0.00 H +ATOM 1066 HG21 THR A 88 117.887 -2.917 -13.158 1.00 0.00 H +ATOM 1067 HG22 THR A 88 117.614 -2.688 -14.701 1.00 0.00 H +ATOM 1068 HG23 THR A 88 116.527 -3.409 -13.803 1.00 0.00 H +ATOM 1069 N LEU A 89 117.381 -7.708 -15.739 1.00 0.00 N +ATOM 1070 CA LEU A 89 117.930 -9.058 -15.843 1.00 0.00 C +ATOM 1071 C LEU A 89 118.663 -9.242 -17.164 1.00 0.00 C +ATOM 1072 O LEU A 89 118.128 -8.941 -18.235 1.00 0.00 O +ATOM 1073 CB LEU A 89 116.796 -10.070 -15.761 1.00 0.00 C +ATOM 1074 CG LEU A 89 117.147 -11.556 -15.710 1.00 0.00 C +ATOM 1075 CD1 LEU A 89 117.996 -11.839 -14.478 1.00 0.00 C +ATOM 1076 CD2 LEU A 89 115.897 -12.420 -15.723 1.00 0.00 C +ATOM 1077 H LEU A 89 116.524 -7.681 -15.671 1.00 0.00 H +ATOM 1078 HA LEU A 89 118.556 -9.193 -15.115 1.00 0.00 H +ATOM 1079 HB2 LEU A 89 116.273 -9.863 -14.971 1.00 0.00 H +ATOM 1080 HB3 LEU A 89 116.219 -9.929 -16.528 1.00 0.00 H +ATOM 1081 HG LEU A 89 117.658 -11.782 -16.503 1.00 0.00 H +ATOM 1082 HD11 LEU A 89 118.218 -12.783 -14.447 1.00 0.00 H +ATOM 1083 HD12 LEU A 89 118.812 -11.317 -14.520 1.00 0.00 H +ATOM 1084 HD13 LEU A 89 117.500 -11.598 -13.680 1.00 0.00 H +ATOM 1085 HD21 LEU A 89 116.150 -13.356 -15.690 1.00 0.00 H +ATOM 1086 HD22 LEU A 89 115.348 -12.207 -14.952 1.00 0.00 H +ATOM 1087 HD23 LEU A 89 115.394 -12.250 -16.535 1.00 0.00 H +ATOM 1088 N GLY A 90 119.889 -9.751 -17.085 1.00 0.00 N +ATOM 1089 CA GLY A 90 120.646 -10.069 -18.280 1.00 0.00 C +ATOM 1090 C GLY A 90 121.411 -8.918 -18.887 1.00 0.00 C +ATOM 1091 O GLY A 90 122.128 -9.127 -19.875 1.00 0.00 O +ATOM 1092 H GLY A 90 120.297 -9.918 -16.347 1.00 0.00 H +ATOM 1093 HA2 GLY A 90 121.273 -10.778 -18.068 1.00 0.00 H +ATOM 1094 HA3 GLY A 90 120.036 -10.420 -18.947 1.00 0.00 H +ATOM 1095 N HIS A 91 121.282 -7.717 -18.348 1.00 0.00 N +ATOM 1096 CA HIS A 91 121.996 -6.555 -18.854 1.00 0.00 C +ATOM 1097 C HIS A 91 123.231 -6.273 -18.006 1.00 0.00 C +ATOM 1098 O HIS A 91 123.251 -6.525 -16.800 1.00 0.00 O +ATOM 1099 CB HIS A 91 121.105 -5.308 -18.865 1.00 0.00 C +ATOM 1100 CG HIS A 91 119.883 -5.439 -19.713 1.00 0.00 C +ATOM 1101 ND1 HIS A 91 119.914 -5.278 -21.084 1.00 0.00 N +ATOM 1102 CD2 HIS A 91 118.598 -5.720 -19.395 1.00 0.00 C +ATOM 1103 CE1 HIS A 91 118.698 -5.452 -21.569 1.00 0.00 C +ATOM 1104 NE2 HIS A 91 117.880 -5.719 -20.566 1.00 0.00 N +ATOM 1105 H HIS A 91 120.775 -7.550 -17.674 1.00 0.00 H +ATOM 1106 HA HIS A 91 122.262 -6.758 -19.764 1.00 0.00 H +ATOM 1107 HB2 HIS A 91 120.835 -5.107 -17.955 1.00 0.00 H +ATOM 1108 HB3 HIS A 91 121.626 -4.553 -19.180 1.00 0.00 H +ATOM 1109 HD1 HIS A 91 120.614 -5.094 -21.548 1.00 0.00 H +ATOM 1110 HD2 HIS A 91 118.263 -5.883 -18.543 1.00 0.00 H +ATOM 1111 HE1 HIS A 91 118.458 -5.396 -22.466 1.00 0.00 H +ATOM 1112 HE2 HIS A 91 117.036 -5.868 -20.635 1.00 0.00 H +ATOM 1113 N ASP A 92 124.285 -5.760 -18.642 1.00 0.00 N +ATOM 1114 CA ASP A 92 125.465 -5.399 -17.857 1.00 0.00 C +ATOM 1115 C ASP A 92 125.304 -4.082 -17.117 1.00 0.00 C +ATOM 1116 O ASP A 92 126.164 -3.739 -16.295 1.00 0.00 O +ATOM 1117 CB ASP A 92 126.727 -5.399 -18.727 1.00 0.00 C +ATOM 1118 CG ASP A 92 126.607 -4.514 -19.948 1.00 0.00 C +ATOM 1119 OD1 ASP A 92 125.637 -3.740 -20.038 1.00 0.00 O +ATOM 1120 OD2 ASP A 92 127.493 -4.597 -20.823 1.00 0.00 O +ATOM 1121 H ASP A 92 124.339 -5.618 -19.488 1.00 0.00 H +ATOM 1122 HA ASP A 92 125.564 -6.083 -17.176 1.00 0.00 H +ATOM 1123 HB2 ASP A 92 127.481 -5.104 -18.193 1.00 0.00 H +ATOM 1124 HB3 ASP A 92 126.918 -6.307 -19.010 1.00 0.00 H +ATOM 1125 N ALA A 93 124.207 -3.368 -17.365 1.00 0.00 N +ATOM 1126 CA ALA A 93 123.895 -2.126 -16.675 1.00 0.00 C +ATOM 1127 C ALA A 93 122.403 -1.919 -16.787 1.00 0.00 C +ATOM 1128 O ALA A 93 121.789 -2.433 -17.722 1.00 0.00 O +ATOM 1129 CB ALA A 93 124.626 -0.940 -17.321 1.00 0.00 C +ATOM 1130 H ALA A 93 123.617 -3.598 -17.947 1.00 0.00 H +ATOM 1131 HA ALA A 93 124.179 -2.179 -15.749 1.00 0.00 H +ATOM 1132 HB1 ALA A 93 124.403 -0.124 -16.845 1.00 0.00 H +ATOM 1133 HB2 ALA A 93 125.584 -1.088 -17.278 1.00 0.00 H +ATOM 1134 HB3 ALA A 93 124.353 -0.858 -18.248 1.00 0.00 H +ATOM 1135 N PRO A 94 121.788 -1.182 -15.862 1.00 0.00 N +ATOM 1136 CA PRO A 94 120.361 -0.895 -15.991 1.00 0.00 C +ATOM 1137 C PRO A 94 120.098 -0.153 -17.288 1.00 0.00 C +ATOM 1138 O PRO A 94 120.836 0.785 -17.622 1.00 0.00 O +ATOM 1139 CB PRO A 94 120.053 -0.019 -14.763 1.00 0.00 C +ATOM 1140 CG PRO A 94 121.351 0.537 -14.336 1.00 0.00 C +ATOM 1141 CD PRO A 94 122.404 -0.485 -14.719 1.00 0.00 C +ATOM 1142 HA PRO A 94 119.805 -1.689 -16.020 1.00 0.00 H +ATOM 1143 HB2 PRO A 94 119.428 0.688 -14.987 1.00 0.00 H +ATOM 1144 HB3 PRO A 94 119.648 -0.542 -14.054 1.00 0.00 H +ATOM 1145 HG2 PRO A 94 121.522 1.388 -14.770 1.00 0.00 H +ATOM 1146 HG3 PRO A 94 121.359 0.699 -13.380 1.00 0.00 H +ATOM 1147 HD2 PRO A 94 123.242 -0.063 -14.965 1.00 0.00 H +ATOM 1148 HD3 PRO A 94 122.597 -1.093 -13.989 1.00 0.00 H +ATOM 1149 N PRO A 95 119.065 -0.543 -18.031 1.00 0.00 N +ATOM 1150 CA PRO A 95 118.691 0.220 -19.230 1.00 0.00 C +ATOM 1151 C PRO A 95 118.440 1.675 -18.877 1.00 0.00 C +ATOM 1152 O PRO A 95 117.959 1.998 -17.793 1.00 0.00 O +ATOM 1153 CB PRO A 95 117.405 -0.462 -19.707 1.00 0.00 C +ATOM 1154 CG PRO A 95 117.519 -1.867 -19.203 1.00 0.00 C +ATOM 1155 CD PRO A 95 118.263 -1.772 -17.865 1.00 0.00 C +ATOM 1156 HA PRO A 95 119.383 0.226 -19.910 1.00 0.00 H +ATOM 1157 HB2 PRO A 95 116.618 -0.021 -19.350 1.00 0.00 H +ATOM 1158 HB3 PRO A 95 117.330 -0.438 -20.674 1.00 0.00 H +ATOM 1159 HG2 PRO A 95 116.643 -2.267 -19.086 1.00 0.00 H +ATOM 1160 HG3 PRO A 95 118.004 -2.424 -19.832 1.00 0.00 H +ATOM 1161 HD2 PRO A 95 117.651 -1.705 -17.116 1.00 0.00 H +ATOM 1162 HD3 PRO A 95 118.822 -2.549 -17.707 1.00 0.00 H +ATOM 1163 N ALA A 96 118.734 2.555 -19.836 1.00 0.00 N +ATOM 1164 CA ALA A 96 118.743 3.993 -19.581 1.00 0.00 C +ATOM 1165 C ALA A 96 117.464 4.494 -18.923 1.00 0.00 C +ATOM 1166 O ALA A 96 117.522 5.251 -17.953 1.00 0.00 O +ATOM 1167 CB ALA A 96 118.980 4.734 -20.897 1.00 0.00 C +ATOM 1168 H ALA A 96 118.932 2.336 -20.644 1.00 0.00 H +ATOM 1169 HA ALA A 96 119.461 4.171 -18.954 1.00 0.00 H +ATOM 1170 HB1 ALA A 96 118.987 5.690 -20.734 1.00 0.00 H +ATOM 1171 HB2 ALA A 96 119.833 4.464 -21.271 1.00 0.00 H +ATOM 1172 HB3 ALA A 96 118.270 4.519 -21.522 1.00 0.00 H +ATOM 1173 N ALA A 97 116.304 4.059 -19.414 1.00 0.00 N +ATOM 1174 CA ALA A 97 115.048 4.589 -18.898 1.00 0.00 C +ATOM 1175 C ALA A 97 114.820 4.122 -17.471 1.00 0.00 C +ATOM 1176 O ALA A 97 114.289 4.867 -16.645 1.00 0.00 O +ATOM 1177 CB ALA A 97 113.888 4.176 -19.806 1.00 0.00 C +ATOM 1178 H ALA A 97 116.225 3.469 -20.034 1.00 0.00 H +ATOM 1179 HA ALA A 97 115.096 5.558 -18.890 1.00 0.00 H +ATOM 1180 HB1 ALA A 97 113.058 4.534 -19.454 1.00 0.00 H +ATOM 1181 HB2 ALA A 97 114.036 4.524 -20.699 1.00 0.00 H +ATOM 1182 HB3 ALA A 97 113.833 3.208 -19.842 1.00 0.00 H +ATOM 1183 N ILE A 98 115.208 2.885 -17.179 1.00 0.00 N +ATOM 1184 CA ILE A 98 115.143 2.368 -15.817 1.00 0.00 C +ATOM 1185 C ILE A 98 116.100 3.130 -14.921 1.00 0.00 C +ATOM 1186 O ILE A 98 115.749 3.528 -13.802 1.00 0.00 O +ATOM 1187 CB ILE A 98 115.494 0.869 -15.833 1.00 0.00 C +ATOM 1188 CG1 ILE A 98 114.522 0.075 -16.708 1.00 0.00 C +ATOM 1189 CG2 ILE A 98 115.538 0.320 -14.394 1.00 0.00 C +ATOM 1190 CD1 ILE A 98 113.086 0.118 -16.283 1.00 0.00 C +ATOM 1191 H ILE A 98 115.513 2.327 -17.758 1.00 0.00 H +ATOM 1192 HA ILE A 98 114.246 2.484 -15.466 1.00 0.00 H +ATOM 1193 HB ILE A 98 116.375 0.765 -16.226 1.00 0.00 H +ATOM 1194 HG12 ILE A 98 114.584 0.408 -17.617 1.00 0.00 H +ATOM 1195 HG13 ILE A 98 114.810 -0.851 -16.725 1.00 0.00 H +ATOM 1196 HG21 ILE A 98 115.760 -0.624 -14.414 1.00 0.00 H +ATOM 1197 HG22 ILE A 98 116.211 0.799 -13.885 1.00 0.00 H +ATOM 1198 HG23 ILE A 98 114.671 0.439 -13.975 1.00 0.00 H +ATOM 1199 HD11 ILE A 98 112.551 -0.411 -16.895 1.00 0.00 H +ATOM 1200 HD12 ILE A 98 113.003 -0.243 -15.386 1.00 0.00 H +ATOM 1201 HD13 ILE A 98 112.773 1.036 -16.292 1.00 0.00 H +ATOM 1202 N ALA A 99 117.346 3.279 -15.366 1.00 0.00 N +ATOM 1203 CA ALA A 99 118.379 3.918 -14.563 1.00 0.00 C +ATOM 1204 C ALA A 99 117.962 5.322 -14.152 1.00 0.00 C +ATOM 1205 O ALA A 99 118.262 5.766 -13.035 1.00 0.00 O +ATOM 1206 CB ALA A 99 119.696 3.974 -15.354 1.00 0.00 C +ATOM 1207 H ALA A 99 117.613 3.013 -16.139 1.00 0.00 H +ATOM 1208 HA ALA A 99 118.507 3.392 -13.758 1.00 0.00 H +ATOM 1209 HB1 ALA A 99 120.380 4.400 -14.814 1.00 0.00 H +ATOM 1210 HB2 ALA A 99 119.977 3.073 -15.579 1.00 0.00 H +ATOM 1211 HB3 ALA A 99 119.563 4.484 -16.169 1.00 0.00 H +ATOM 1212 N GLN A 100 117.301 6.054 -15.061 1.00 0.00 N +ATOM 1213 CA GLN A 100 117.010 7.448 -14.757 1.00 0.00 C +ATOM 1214 C GLN A 100 115.944 7.598 -13.678 1.00 0.00 C +ATOM 1215 O GLN A 100 116.041 8.508 -12.849 1.00 0.00 O +ATOM 1216 CB GLN A 100 116.595 8.254 -15.991 1.00 0.00 C +ATOM 1217 CG GLN A 100 116.169 9.674 -15.516 1.00 0.00 C +ATOM 1218 CD GLN A 100 115.986 10.711 -16.603 1.00 0.00 C +ATOM 1219 OE1 GLN A 100 116.480 11.833 -16.484 1.00 0.00 O +ATOM 1220 NE2 GLN A 100 115.220 10.375 -17.620 1.00 0.00 N +ATOM 1221 H GLN A 100 117.026 5.772 -15.825 1.00 0.00 H +ATOM 1222 HA GLN A 100 117.846 7.809 -14.424 1.00 0.00 H +ATOM 1223 HB2 GLN A 100 117.331 8.313 -16.621 1.00 0.00 H +ATOM 1224 HB3 GLN A 100 115.862 7.816 -16.451 1.00 0.00 H +ATOM 1225 HG2 GLN A 100 115.336 9.595 -15.026 1.00 0.00 H +ATOM 1226 HG3 GLN A 100 116.836 10.000 -14.892 1.00 0.00 H +ATOM 1227 HE21 GLN A 100 114.893 9.581 -17.668 1.00 0.00 H +ATOM 1228 HE22 GLN A 100 115.047 10.950 -18.236 1.00 0.00 H +ATOM 1229 N SER A 101 114.895 6.767 -13.691 1.00 0.00 N +ATOM 1230 CA SER A 101 113.707 7.079 -12.908 1.00 0.00 C +ATOM 1231 C SER A 101 113.367 6.068 -11.825 1.00 0.00 C +ATOM 1232 O SER A 101 112.441 6.317 -11.045 1.00 0.00 O +ATOM 1233 CB SER A 101 112.487 7.234 -13.826 1.00 0.00 C +ATOM 1234 OG SER A 101 112.132 6.019 -14.450 1.00 0.00 O +ATOM 1235 H SER A 101 114.856 6.034 -14.139 1.00 0.00 H +ATOM 1236 HA SER A 101 113.924 7.910 -12.456 1.00 0.00 H +ATOM 1237 HB2 SER A 101 111.735 7.562 -13.309 1.00 0.00 H +ATOM 1238 HB3 SER A 101 112.677 7.901 -14.504 1.00 0.00 H +ATOM 1239 HG SER A 101 112.787 5.727 -14.888 1.00 0.00 H +ATOM 1240 N TRP A 102 114.052 4.945 -11.730 1.00 0.00 N +ATOM 1241 CA TRP A 102 113.646 3.983 -10.719 1.00 0.00 C +ATOM 1242 C TRP A 102 113.914 4.541 -9.322 1.00 0.00 C +ATOM 1243 O TRP A 102 114.993 5.099 -9.071 1.00 0.00 O +ATOM 1244 CB TRP A 102 114.385 2.656 -10.901 1.00 0.00 C +ATOM 1245 CG TRP A 102 113.493 1.532 -10.445 1.00 0.00 C +ATOM 1246 CD1 TRP A 102 113.408 0.982 -9.177 1.00 0.00 C +ATOM 1247 CD2 TRP A 102 112.498 0.871 -11.227 1.00 0.00 C +ATOM 1248 NE1 TRP A 102 112.404 0.059 -9.137 1.00 0.00 N +ATOM 1249 CE2 TRP A 102 111.881 -0.086 -10.398 1.00 0.00 C +ATOM 1250 CE3 TRP A 102 112.096 0.956 -12.566 1.00 0.00 C +ATOM 1251 CZ2 TRP A 102 110.855 -0.920 -10.856 1.00 0.00 C +ATOM 1252 CZ3 TRP A 102 111.096 0.109 -13.018 1.00 0.00 C +ATOM 1253 CH2 TRP A 102 110.495 -0.816 -12.177 1.00 0.00 C +ATOM 1254 H TRP A 102 114.726 4.723 -12.216 1.00 0.00 H +ATOM 1255 HA TRP A 102 112.695 3.821 -10.820 1.00 0.00 H +ATOM 1256 HB2 TRP A 102 114.629 2.533 -11.832 1.00 0.00 H +ATOM 1257 HB3 TRP A 102 115.209 2.658 -10.389 1.00 0.00 H +ATOM 1258 HD1 TRP A 102 113.954 1.208 -8.459 1.00 0.00 H +ATOM 1259 HE1 TRP A 102 112.141 -0.364 -8.435 1.00 0.00 H +ATOM 1260 HE3 TRP A 102 112.493 1.570 -13.141 1.00 0.00 H +ATOM 1261 HZ2 TRP A 102 110.433 -1.522 -10.287 1.00 0.00 H +ATOM 1262 HZ3 TRP A 102 110.822 0.162 -13.905 1.00 0.00 H +ATOM 1263 HH2 TRP A 102 109.835 -1.377 -12.515 1.00 0.00 H +ATOM 1264 N PRO A 103 112.985 4.349 -8.370 1.00 0.00 N +ATOM 1265 CA PRO A 103 113.277 4.729 -6.986 1.00 0.00 C +ATOM 1266 C PRO A 103 114.386 3.885 -6.380 1.00 0.00 C +ATOM 1267 O PRO A 103 114.401 2.658 -6.525 1.00 0.00 O +ATOM 1268 CB PRO A 103 111.941 4.491 -6.255 1.00 0.00 C +ATOM 1269 CG PRO A 103 111.209 3.482 -7.039 1.00 0.00 C +ATOM 1270 CD PRO A 103 111.636 3.756 -8.511 1.00 0.00 C +ATOM 1271 HA PRO A 103 113.594 5.643 -6.918 1.00 0.00 H +ATOM 1272 HB2 PRO A 103 112.094 4.180 -5.349 1.00 0.00 H +ATOM 1273 HB3 PRO A 103 111.432 5.314 -6.190 1.00 0.00 H +ATOM 1274 HG2 PRO A 103 111.443 2.582 -6.764 1.00 0.00 H +ATOM 1275 HG3 PRO A 103 110.250 3.573 -6.926 1.00 0.00 H +ATOM 1276 HD2 PRO A 103 111.657 2.940 -9.035 1.00 0.00 H +ATOM 1277 HD3 PRO A 103 111.023 4.363 -8.954 1.00 0.00 H +ATOM 1278 N ALA A 104 115.282 4.544 -5.645 1.00 0.00 N +ATOM 1279 CA ALA A 104 116.238 3.811 -4.826 1.00 0.00 C +ATOM 1280 C ALA A 104 115.490 3.009 -3.769 1.00 0.00 C +ATOM 1281 O ALA A 104 114.449 3.429 -3.269 1.00 0.00 O +ATOM 1282 CB ALA A 104 117.196 4.758 -4.120 1.00 0.00 C +ATOM 1283 H ALA A 104 115.351 5.400 -5.608 1.00 0.00 H +ATOM 1284 HA ALA A 104 116.744 3.224 -5.409 1.00 0.00 H +ATOM 1285 HB1 ALA A 104 117.820 4.246 -3.583 1.00 0.00 H +ATOM 1286 HB2 ALA A 104 117.685 5.275 -4.779 1.00 0.00 H +ATOM 1287 HB3 ALA A 104 116.694 5.359 -3.547 1.00 0.00 H +ATOM 1288 N PHE A 105 115.998 1.814 -3.478 1.00 0.00 N +ATOM 1289 CA PHE A 105 115.451 1.006 -2.393 1.00 0.00 C +ATOM 1290 C PHE A 105 115.653 1.679 -1.043 1.00 0.00 C +ATOM 1291 O PHE A 105 116.780 1.980 -0.648 1.00 0.00 O +ATOM 1292 CB PHE A 105 116.125 -0.356 -2.400 1.00 0.00 C +ATOM 1293 CG PHE A 105 115.649 -1.275 -1.299 1.00 0.00 C +ATOM 1294 CD1 PHE A 105 114.356 -1.802 -1.293 1.00 0.00 C +ATOM 1295 CD2 PHE A 105 116.498 -1.625 -0.268 1.00 0.00 C +ATOM 1296 CE1 PHE A 105 113.930 -2.655 -0.287 1.00 0.00 C +ATOM 1297 CE2 PHE A 105 116.060 -2.498 0.761 1.00 0.00 C +ATOM 1298 CZ PHE A 105 114.801 -3.012 0.726 1.00 0.00 C +ATOM 1299 H PHE A 105 116.658 1.454 -3.896 1.00 0.00 H +ATOM 1300 HA PHE A 105 114.496 0.906 -2.532 1.00 0.00 H +ATOM 1301 HB2 PHE A 105 115.967 -0.782 -3.257 1.00 0.00 H +ATOM 1302 HB3 PHE A 105 117.084 -0.234 -2.317 1.00 0.00 H +ATOM 1303 HD1 PHE A 105 113.769 -1.576 -1.978 1.00 0.00 H +ATOM 1304 HD2 PHE A 105 117.364 -1.286 -0.248 1.00 0.00 H +ATOM 1305 HE1 PHE A 105 113.061 -2.986 -0.293 1.00 0.00 H +ATOM 1306 HE2 PHE A 105 116.633 -2.719 1.459 1.00 0.00 H +ATOM 1307 HZ PHE A 105 114.525 -3.606 1.386 1.00 0.00 H +ATOM 1308 N ASP A 106 114.559 1.952 -0.357 1.00 0.00 N +ATOM 1309 CA ASP A 106 114.626 2.621 0.931 1.00 0.00 C +ATOM 1310 C ASP A 106 114.067 1.615 1.919 1.00 0.00 C +ATOM 1311 O ASP A 106 112.858 1.361 1.921 1.00 0.00 O +ATOM 1312 CB ASP A 106 113.781 3.895 0.930 1.00 0.00 C +ATOM 1313 CG ASP A 106 113.937 4.665 2.208 1.00 0.00 C +ATOM 1314 OD1 ASP A 106 114.267 4.011 3.230 1.00 0.00 O +ATOM 1315 OD2 ASP A 106 113.718 5.897 2.200 1.00 0.00 O +ATOM 1316 H ASP A 106 113.763 1.758 -0.619 1.00 0.00 H +ATOM 1317 HA ASP A 106 115.531 2.893 1.151 1.00 0.00 H +ATOM 1318 HB2 ASP A 106 114.040 4.455 0.181 1.00 0.00 H +ATOM 1319 HB3 ASP A 106 112.847 3.664 0.803 1.00 0.00 H +ATOM 1320 N PRO A 107 114.903 0.979 2.740 1.00 0.00 N +ATOM 1321 CA PRO A 107 114.389 -0.125 3.571 1.00 0.00 C +ATOM 1322 C PRO A 107 113.298 0.303 4.534 1.00 0.00 C +ATOM 1323 O PRO A 107 112.434 -0.517 4.870 1.00 0.00 O +ATOM 1324 CB PRO A 107 115.634 -0.621 4.321 1.00 0.00 C +ATOM 1325 CG PRO A 107 116.650 0.459 4.194 1.00 0.00 C +ATOM 1326 CD PRO A 107 116.356 1.147 2.866 1.00 0.00 C +ATOM 1327 HA PRO A 107 113.964 -0.809 3.030 1.00 0.00 H +ATOM 1328 HB2 PRO A 107 115.430 -0.798 5.253 1.00 0.00 H +ATOM 1329 HB3 PRO A 107 115.961 -1.451 3.940 1.00 0.00 H +ATOM 1330 HG2 PRO A 107 116.587 1.085 4.932 1.00 0.00 H +ATOM 1331 HG3 PRO A 107 117.549 0.095 4.206 1.00 0.00 H +ATOM 1332 HD2 PRO A 107 116.612 2.082 2.879 1.00 0.00 H +ATOM 1333 HD3 PRO A 107 116.833 0.732 2.130 1.00 0.00 H +ATOM 1334 N ASP A 108 113.283 1.575 4.955 1.00 0.00 N +ATOM 1335 CA ASP A 108 112.256 2.030 5.882 1.00 0.00 C +ATOM 1336 C ASP A 108 110.892 2.198 5.216 1.00 0.00 C +ATOM 1337 O ASP A 108 109.868 2.148 5.905 1.00 0.00 O +ATOM 1338 CB ASP A 108 112.688 3.352 6.541 1.00 0.00 C +ATOM 1339 CG ASP A 108 113.918 3.194 7.441 1.00 0.00 C +ATOM 1340 OD1 ASP A 108 114.009 2.179 8.161 1.00 0.00 O +ATOM 1341 OD2 ASP A 108 114.793 4.096 7.428 1.00 0.00 O +ATOM 1342 H ASP A 108 113.851 2.176 4.717 1.00 0.00 H +ATOM 1343 HA ASP A 108 112.159 1.341 6.558 1.00 0.00 H +ATOM 1344 HB2 ASP A 108 112.880 4.005 5.850 1.00 0.00 H +ATOM 1345 HB3 ASP A 108 111.951 3.703 7.066 1.00 0.00 H +ATOM 1346 N HIS A 109 110.839 2.401 3.897 1.00 0.00 N +ATOM 1347 CA HIS A 109 109.587 2.753 3.235 1.00 0.00 C +ATOM 1348 C HIS A 109 109.171 1.859 2.083 1.00 0.00 C +ATOM 1349 O HIS A 109 108.007 1.924 1.681 1.00 0.00 O +ATOM 1350 CB HIS A 109 109.654 4.216 2.763 1.00 0.00 C +ATOM 1351 CG HIS A 109 109.974 5.158 3.880 1.00 0.00 C +ATOM 1352 ND1 HIS A 109 111.248 5.614 4.140 1.00 0.00 N +ATOM 1353 CD2 HIS A 109 109.193 5.640 4.874 1.00 0.00 C +ATOM 1354 CE1 HIS A 109 111.228 6.369 5.225 1.00 0.00 C +ATOM 1355 NE2 HIS A 109 109.990 6.413 5.679 1.00 0.00 N +ATOM 1356 H HIS A 109 111.517 2.339 3.371 1.00 0.00 H +ATOM 1357 HA HIS A 109 108.900 2.621 3.907 1.00 0.00 H +ATOM 1358 HB2 HIS A 109 110.327 4.299 2.069 1.00 0.00 H +ATOM 1359 HB3 HIS A 109 108.805 4.465 2.366 1.00 0.00 H +ATOM 1360 HD1 HIS A 109 111.946 5.436 3.670 1.00 0.00 H +ATOM 1361 HD2 HIS A 109 108.285 5.477 4.990 1.00 0.00 H +ATOM 1362 HE1 HIS A 109 111.962 6.796 5.604 1.00 0.00 H +ATOM 1363 HE2 HIS A 109 109.726 6.855 6.368 1.00 0.00 H +ATOM 1364 N ALA A 110 110.031 0.986 1.596 1.00 0.00 N +ATOM 1365 CA ALA A 110 109.705 0.191 0.419 1.00 0.00 C +ATOM 1366 C ALA A 110 108.748 -0.929 0.793 1.00 0.00 C +ATOM 1367 O ALA A 110 109.078 -1.756 1.658 1.00 0.00 O +ATOM 1368 CB ALA A 110 110.989 -0.427 -0.111 1.00 0.00 C +ATOM 1369 H ALA A 110 110.810 0.835 1.928 1.00 0.00 H +ATOM 1370 HA ALA A 110 109.289 0.758 -0.249 1.00 0.00 H +ATOM 1371 HB1 ALA A 110 110.791 -0.961 -0.896 1.00 0.00 H +ATOM 1372 HB2 ALA A 110 111.613 0.277 -0.348 1.00 0.00 H +ATOM 1373 HB3 ALA A 110 111.383 -0.991 0.572 1.00 0.00 H +ATOM 1374 N PRO A 111 107.597 -1.040 0.152 1.00 0.00 N +ATOM 1375 CA PRO A 111 106.670 -2.117 0.505 1.00 0.00 C +ATOM 1376 C PRO A 111 107.183 -3.487 0.091 1.00 0.00 C +ATOM 1377 O PRO A 111 107.977 -3.625 -0.850 1.00 0.00 O +ATOM 1378 CB PRO A 111 105.391 -1.763 -0.257 1.00 0.00 C +ATOM 1379 CG PRO A 111 105.722 -0.675 -1.174 1.00 0.00 C +ATOM 1380 CD PRO A 111 106.991 -0.012 -0.732 1.00 0.00 C +ATOM 1381 HA PRO A 111 106.542 -2.179 1.465 1.00 0.00 H +ATOM 1382 HB2 PRO A 111 105.059 -2.533 -0.745 1.00 0.00 H +ATOM 1383 HB3 PRO A 111 104.690 -1.492 0.357 1.00 0.00 H +ATOM 1384 HG2 PRO A 111 105.823 -1.019 -2.075 1.00 0.00 H +ATOM 1385 HG3 PRO A 111 105.000 -0.028 -1.197 1.00 0.00 H +ATOM 1386 HD2 PRO A 111 107.566 0.204 -1.482 1.00 0.00 H +ATOM 1387 HD3 PRO A 111 106.820 0.817 -0.258 1.00 0.00 H +ATOM 1388 N ALA A 112 106.716 -4.502 0.818 1.00 0.00 N +ATOM 1389 CA ALA A 112 107.011 -5.892 0.516 1.00 0.00 C +ATOM 1390 C ALA A 112 106.400 -6.283 -0.822 1.00 0.00 C +ATOM 1391 O ALA A 112 105.484 -5.630 -1.328 1.00 0.00 O +ATOM 1392 CB ALA A 112 106.405 -6.781 1.602 1.00 0.00 C +ATOM 1393 H ALA A 112 106.213 -4.396 1.508 1.00 0.00 H +ATOM 1394 HA ALA A 112 107.974 -6.006 0.478 1.00 0.00 H +ATOM 1395 HB1 ALA A 112 106.599 -7.711 1.405 1.00 0.00 H +ATOM 1396 HB2 ALA A 112 106.787 -6.547 2.462 1.00 0.00 H +ATOM 1397 HB3 ALA A 112 105.444 -6.650 1.629 1.00 0.00 H +ATOM 1398 N TYR A 113 106.909 -7.369 -1.392 1.00 0.00 N +ATOM 1399 CA TYR A 113 106.396 -7.870 -2.661 1.00 0.00 C +ATOM 1400 C TYR A 113 105.113 -8.663 -2.443 1.00 0.00 C +ATOM 1401 O TYR A 113 105.145 -9.709 -1.790 1.00 0.00 O +ATOM 1402 CB TYR A 113 107.435 -8.781 -3.302 1.00 0.00 C +ATOM 1403 CG TYR A 113 107.014 -9.349 -4.645 1.00 0.00 C +ATOM 1404 CD1 TYR A 113 106.799 -8.521 -5.730 1.00 0.00 C +ATOM 1405 CD2 TYR A 113 106.834 -10.709 -4.821 1.00 0.00 C +ATOM 1406 CE1 TYR A 113 106.415 -9.035 -6.962 1.00 0.00 C +ATOM 1407 CE2 TYR A 113 106.447 -11.234 -6.044 1.00 0.00 C +ATOM 1408 CZ TYR A 113 106.238 -10.394 -7.104 1.00 0.00 C +ATOM 1409 OH TYR A 113 105.855 -10.922 -8.319 1.00 0.00 O +ATOM 1410 H TYR A 113 107.553 -7.831 -1.059 1.00 0.00 H +ATOM 1411 HA TYR A 113 106.209 -7.114 -3.239 1.00 0.00 H +ATOM 1412 HB2 TYR A 113 108.261 -8.285 -3.416 1.00 0.00 H +ATOM 1413 HB3 TYR A 113 107.626 -9.514 -2.697 1.00 0.00 H +ATOM 1414 HD1 TYR A 113 106.913 -7.603 -5.634 1.00 0.00 H +ATOM 1415 HD2 TYR A 113 106.976 -11.283 -4.103 1.00 0.00 H +ATOM 1416 HE1 TYR A 113 106.278 -8.466 -7.685 1.00 0.00 H +ATOM 1417 HE2 TYR A 113 106.330 -12.151 -6.144 1.00 0.00 H +ATOM 1418 HH TYR A 113 105.815 -11.759 -8.261 1.00 0.00 H +ATOM 1419 N PRO A 114 103.984 -8.231 -2.994 1.00 0.00 N +ATOM 1420 CA PRO A 114 102.727 -8.940 -2.697 1.00 0.00 C +ATOM 1421 C PRO A 114 102.688 -10.395 -3.130 1.00 0.00 C +ATOM 1422 O PRO A 114 101.886 -11.158 -2.577 1.00 0.00 O +ATOM 1423 CB PRO A 114 101.662 -8.098 -3.417 1.00 0.00 C +ATOM 1424 CG PRO A 114 102.267 -6.740 -3.542 1.00 0.00 C +ATOM 1425 CD PRO A 114 103.760 -7.009 -3.777 1.00 0.00 C +ATOM 1426 HA PRO A 114 102.592 -9.011 -1.739 1.00 0.00 H +ATOM 1427 HB2 PRO A 114 101.449 -8.470 -4.287 1.00 0.00 H +ATOM 1428 HB3 PRO A 114 100.835 -8.069 -2.911 1.00 0.00 H +ATOM 1429 HG2 PRO A 114 101.876 -6.245 -4.279 1.00 0.00 H +ATOM 1430 HG3 PRO A 114 102.124 -6.214 -2.740 1.00 0.00 H +ATOM 1431 HD2 PRO A 114 103.961 -7.139 -4.717 1.00 0.00 H +ATOM 1432 HD3 PRO A 114 104.313 -6.275 -3.468 1.00 0.00 H +ATOM 1433 N GLY A 115 103.523 -10.807 -4.084 1.00 0.00 N +ATOM 1434 CA GLY A 115 103.452 -12.152 -4.630 1.00 0.00 C +ATOM 1435 C GLY A 115 103.957 -13.240 -3.708 1.00 0.00 C +ATOM 1436 O GLY A 115 103.658 -14.418 -3.946 1.00 0.00 O +ATOM 1437 H GLY A 115 104.140 -10.316 -4.427 1.00 0.00 H +ATOM 1438 HA2 GLY A 115 102.530 -12.345 -4.862 1.00 0.00 H +ATOM 1439 HA3 GLY A 115 103.964 -12.180 -5.454 1.00 0.00 H +ATOM 1440 N PHE A 116 104.722 -12.884 -2.669 1.00 0.00 N +ATOM 1441 CA PHE A 116 105.263 -13.855 -1.726 1.00 0.00 C +ATOM 1442 C PHE A 116 104.409 -13.989 -0.474 1.00 0.00 C +ATOM 1443 O PHE A 116 104.804 -14.681 0.470 1.00 0.00 O +ATOM 1444 CB PHE A 116 106.711 -13.524 -1.352 1.00 0.00 C +ATOM 1445 CG PHE A 116 107.658 -13.495 -2.534 1.00 0.00 C +ATOM 1446 CD1 PHE A 116 107.370 -14.181 -3.704 1.00 0.00 C +ATOM 1447 CD2 PHE A 116 108.846 -12.796 -2.458 1.00 0.00 C +ATOM 1448 CE1 PHE A 116 108.255 -14.155 -4.776 1.00 0.00 C +ATOM 1449 CE2 PHE A 116 109.717 -12.758 -3.522 1.00 0.00 C +ATOM 1450 CZ PHE A 116 109.426 -13.445 -4.678 1.00 0.00 C +ATOM 1451 H PHE A 116 104.939 -12.070 -2.496 1.00 0.00 H +ATOM 1452 HA PHE A 116 105.249 -14.712 -2.180 1.00 0.00 H +ATOM 1453 HB2 PHE A 116 106.733 -12.661 -0.910 1.00 0.00 H +ATOM 1454 HB3 PHE A 116 107.028 -14.179 -0.711 1.00 0.00 H +ATOM 1455 HD1 PHE A 116 106.578 -14.663 -3.772 1.00 0.00 H +ATOM 1456 HD2 PHE A 116 109.061 -12.343 -1.675 1.00 0.00 H +ATOM 1457 HE1 PHE A 116 108.054 -14.617 -5.558 1.00 0.00 H +ATOM 1458 HE2 PHE A 116 110.504 -12.267 -3.460 1.00 0.00 H +ATOM 1459 HZ PHE A 116 110.022 -13.428 -5.392 1.00 0.00 H +ATOM 1460 N GLY A 117 103.263 -13.322 -0.441 1.00 0.00 N +ATOM 1461 CA GLY A 117 102.388 -13.362 0.712 1.00 0.00 C +ATOM 1462 C GLY A 117 101.988 -11.996 1.222 1.00 0.00 C +ATOM 1463 O GLY A 117 102.838 -11.141 1.466 1.00 0.00 O +ATOM 1464 H GLY A 117 102.974 -12.835 -1.088 1.00 0.00 H +ATOM 1465 HA2 GLY A 117 101.588 -13.860 0.483 1.00 0.00 H +ATOM 1466 HA3 GLY A 117 102.830 -13.848 1.426 1.00 0.00 H +ATOM 1467 N ALA A 118 100.686 -11.775 1.381 1.00 0.00 N +ATOM 1468 CA ALA A 118 100.213 -10.501 1.905 1.00 0.00 C +ATOM 1469 C ALA A 118 100.604 -10.281 3.371 1.00 0.00 C +ATOM 1470 O ALA A 118 100.588 -9.142 3.828 1.00 0.00 O +ATOM 1471 CB ALA A 118 98.697 -10.379 1.714 1.00 0.00 C +ATOM 1472 H ALA A 118 100.068 -12.343 1.194 1.00 0.00 H +ATOM 1473 HA ALA A 118 100.653 -9.801 1.398 1.00 0.00 H +ATOM 1474 HB1 ALA A 118 98.394 -9.528 2.066 1.00 0.00 H +ATOM 1475 HB2 ALA A 118 98.484 -10.432 0.769 1.00 0.00 H +ATOM 1476 HB3 ALA A 118 98.252 -11.100 2.186 1.00 0.00 H +ATOM 1477 N ILE A 119 101.000 -11.324 4.108 1.00 0.00 N +ATOM 1478 CA ILE A 119 101.384 -11.132 5.503 1.00 0.00 C +ATOM 1479 C ILE A 119 102.683 -10.331 5.597 1.00 0.00 C +ATOM 1480 O ILE A 119 102.959 -9.675 6.613 1.00 0.00 O +ATOM 1481 CB ILE A 119 101.473 -12.480 6.246 1.00 0.00 C +ATOM 1482 CG1 ILE A 119 101.346 -12.222 7.753 1.00 0.00 C +ATOM 1483 CG2 ILE A 119 102.792 -13.171 5.950 1.00 0.00 C +ATOM 1484 CD1 ILE A 119 101.340 -13.477 8.579 1.00 0.00 C +ATOM 1485 H ILE A 119 101.052 -12.134 3.823 1.00 0.00 H +ATOM 1486 HA ILE A 119 100.693 -10.615 5.945 1.00 0.00 H +ATOM 1487 HB ILE A 119 100.755 -13.059 5.945 1.00 0.00 H +ATOM 1488 HG12 ILE A 119 102.081 -11.658 8.040 1.00 0.00 H +ATOM 1489 HG13 ILE A 119 100.528 -11.729 7.921 1.00 0.00 H +ATOM 1490 HG21 ILE A 119 102.829 -14.016 6.426 1.00 0.00 H +ATOM 1491 HG22 ILE A 119 102.865 -13.334 4.997 1.00 0.00 H +ATOM 1492 HG23 ILE A 119 103.526 -12.606 6.238 1.00 0.00 H +ATOM 1493 HD11 ILE A 119 101.258 -13.246 9.518 1.00 0.00 H +ATOM 1494 HD12 ILE A 119 100.590 -14.034 8.316 1.00 0.00 H +ATOM 1495 HD13 ILE A 119 102.168 -13.962 8.437 1.00 0.00 H +ATOM 1496 N ASN A 120 103.517 -10.383 4.559 1.00 0.00 N +ATOM 1497 CA ASN A 120 104.860 -9.835 4.699 1.00 0.00 C +ATOM 1498 C ASN A 120 104.867 -8.325 4.871 1.00 0.00 C +ATOM 1499 O ASN A 120 105.745 -7.794 5.563 1.00 0.00 O +ATOM 1500 CB ASN A 120 105.718 -10.302 3.525 1.00 0.00 C +ATOM 1501 CG ASN A 120 106.128 -11.739 3.667 1.00 0.00 C +ATOM 1502 OD1 ASN A 120 106.324 -12.223 4.783 1.00 0.00 O +ATOM 1503 ND2 ASN A 120 106.291 -12.427 2.548 1.00 0.00 N +ATOM 1504 H ASN A 120 103.332 -10.720 3.790 1.00 0.00 H +ATOM 1505 HA ASN A 120 105.248 -10.176 5.520 1.00 0.00 H +ATOM 1506 HB2 ASN A 120 105.224 -10.187 2.698 1.00 0.00 H +ATOM 1507 HB3 ASN A 120 106.510 -9.745 3.462 1.00 0.00 H +ATOM 1508 HD21 ASN A 120 106.544 -13.248 2.581 1.00 0.00 H +ATOM 1509 HD22 ASN A 120 106.144 -12.053 1.788 1.00 0.00 H +ATOM 1510 N GLU A 121 103.906 -7.607 4.288 1.00 0.00 N +ATOM 1511 CA GLU A 121 103.859 -6.168 4.515 1.00 0.00 C +ATOM 1512 C GLU A 121 103.476 -5.856 5.960 1.00 0.00 C +ATOM 1513 O GLU A 121 103.938 -4.854 6.514 1.00 0.00 O +ATOM 1514 CB GLU A 121 102.881 -5.543 3.516 1.00 0.00 C +ATOM 1515 CG GLU A 121 102.694 -4.026 3.616 1.00 0.00 C +ATOM 1516 CD GLU A 121 103.930 -3.219 3.291 1.00 0.00 C +ATOM 1517 OE1 GLU A 121 103.856 -1.968 3.341 1.00 0.00 O +ATOM 1518 OE2 GLU A 121 104.993 -3.796 2.973 1.00 0.00 O +ATOM 1519 H GLU A 121 103.292 -7.923 3.775 1.00 0.00 H +ATOM 1520 HA GLU A 121 104.738 -5.784 4.373 1.00 0.00 H +ATOM 1521 HB2 GLU A 121 103.184 -5.755 2.619 1.00 0.00 H +ATOM 1522 HB3 GLU A 121 102.015 -5.966 3.631 1.00 0.00 H +ATOM 1523 HG2 GLU A 121 101.980 -3.759 3.016 1.00 0.00 H +ATOM 1524 HG3 GLU A 121 102.405 -3.806 4.515 1.00 0.00 H +ATOM 1525 N PHE A 122 102.658 -6.708 6.587 1.00 0.00 N +ATOM 1526 CA PHE A 122 102.358 -6.542 8.010 1.00 0.00 C +ATOM 1527 C PHE A 122 103.583 -6.814 8.868 1.00 0.00 C +ATOM 1528 O PHE A 122 103.845 -6.093 9.835 1.00 0.00 O +ATOM 1529 CB PHE A 122 101.206 -7.465 8.414 1.00 0.00 C +ATOM 1530 CG PHE A 122 99.905 -7.092 7.780 1.00 0.00 C +ATOM 1531 CD1 PHE A 122 99.039 -6.230 8.426 1.00 0.00 C +ATOM 1532 CD2 PHE A 122 99.561 -7.577 6.534 1.00 0.00 C +ATOM 1533 CE1 PHE A 122 97.847 -5.866 7.847 1.00 0.00 C +ATOM 1534 CE2 PHE A 122 98.377 -7.211 5.936 1.00 0.00 C +ATOM 1535 CZ PHE A 122 97.512 -6.347 6.598 1.00 0.00 C +ATOM 1536 H PHE A 122 102.272 -7.379 6.211 1.00 0.00 H +ATOM 1537 HA PHE A 122 102.092 -5.621 8.158 1.00 0.00 H +ATOM 1538 HB2 PHE A 122 101.429 -8.377 8.170 1.00 0.00 H +ATOM 1539 HB3 PHE A 122 101.107 -7.446 9.379 1.00 0.00 H +ATOM 1540 HD1 PHE A 122 99.266 -5.892 9.262 1.00 0.00 H +ATOM 1541 HD2 PHE A 122 100.137 -8.159 6.093 1.00 0.00 H +ATOM 1542 HE1 PHE A 122 97.266 -5.296 8.297 1.00 0.00 H +ATOM 1543 HE2 PHE A 122 98.157 -7.540 5.094 1.00 0.00 H +ATOM 1544 HZ PHE A 122 96.710 -6.094 6.200 1.00 0.00 H +ATOM 1545 N ILE A 123 104.343 -7.856 8.539 1.00 0.00 N +ATOM 1546 CA ILE A 123 105.566 -8.131 9.284 1.00 0.00 C +ATOM 1547 C ILE A 123 106.542 -6.962 9.188 1.00 0.00 C +ATOM 1548 O ILE A 123 107.076 -6.479 10.195 1.00 0.00 O +ATOM 1549 CB ILE A 123 106.199 -9.436 8.774 1.00 0.00 C +ATOM 1550 CG1 ILE A 123 105.274 -10.607 9.091 1.00 0.00 C +ATOM 1551 CG2 ILE A 123 107.581 -9.623 9.423 1.00 0.00 C +ATOM 1552 CD1 ILE A 123 105.777 -11.946 8.552 1.00 0.00 C +ATOM 1553 H ILE A 123 104.172 -8.406 7.900 1.00 0.00 H +ATOM 1554 HA ILE A 123 105.346 -8.241 10.222 1.00 0.00 H +ATOM 1555 HB ILE A 123 106.319 -9.396 7.812 1.00 0.00 H +ATOM 1556 HG12 ILE A 123 105.167 -10.674 10.053 1.00 0.00 H +ATOM 1557 HG13 ILE A 123 104.396 -10.426 8.719 1.00 0.00 H +ATOM 1558 HG21 ILE A 123 107.981 -10.446 9.102 1.00 0.00 H +ATOM 1559 HG22 ILE A 123 108.152 -8.874 9.190 1.00 0.00 H +ATOM 1560 HG23 ILE A 123 107.483 -9.667 10.387 1.00 0.00 H +ATOM 1561 HD11 ILE A 123 105.148 -12.646 8.786 1.00 0.00 H +ATOM 1562 HD12 ILE A 123 105.861 -11.896 7.587 1.00 0.00 H +ATOM 1563 HD13 ILE A 123 106.643 -12.147 8.941 1.00 0.00 H +ATOM 1564 N ARG A 124 106.836 -6.511 7.970 1.00 0.00 N +ATOM 1565 CA ARG A 124 107.889 -5.513 7.827 1.00 0.00 C +ATOM 1566 C ARG A 124 107.530 -4.160 8.432 1.00 0.00 C +ATOM 1567 O ARG A 124 108.437 -3.405 8.804 1.00 0.00 O +ATOM 1568 CB ARG A 124 108.295 -5.413 6.365 1.00 0.00 C +ATOM 1569 CG ARG A 124 107.363 -4.617 5.493 1.00 0.00 C +ATOM 1570 CD ARG A 124 107.979 -3.259 5.145 1.00 0.00 C +ATOM 1571 NE ARG A 124 107.022 -2.448 4.406 1.00 0.00 N +ATOM 1572 CZ ARG A 124 107.038 -1.126 4.368 1.00 0.00 C +ATOM 1573 NH1 ARG A 124 107.994 -0.465 4.988 1.00 0.00 N +ATOM 1574 NH2 ARG A 124 106.099 -0.478 3.710 1.00 0.00 N +ATOM 1575 H ARG A 124 106.454 -6.759 7.241 1.00 0.00 H +ATOM 1576 HA ARG A 124 108.654 -5.810 8.344 1.00 0.00 H +ATOM 1577 HB2 ARG A 124 109.179 -5.016 6.316 1.00 0.00 H +ATOM 1578 HB3 ARG A 124 108.367 -6.310 6.002 1.00 0.00 H +ATOM 1579 HG2 ARG A 124 107.173 -5.110 4.679 1.00 0.00 H +ATOM 1580 HG3 ARG A 124 106.517 -4.487 5.949 1.00 0.00 H +ATOM 1581 HD2 ARG A 124 108.244 -2.799 5.957 1.00 0.00 H +ATOM 1582 HD3 ARG A 124 108.782 -3.386 4.616 1.00 0.00 H +ATOM 1583 HE ARG A 124 106.406 -2.855 3.965 1.00 0.00 H +ATOM 1584 HH11 ARG A 124 108.605 -0.893 5.416 1.00 0.00 H +ATOM 1585 HH12 ARG A 124 108.007 0.395 4.965 1.00 0.00 H +ATOM 1586 HH21 ARG A 124 105.477 -0.914 3.306 1.00 0.00 H +ATOM 1587 HH22 ARG A 124 106.107 0.382 3.684 1.00 0.00 H +ATOM 1588 N THR A 125 106.248 -3.831 8.546 1.00 0.00 N +ATOM 1589 CA THR A 125 105.850 -2.575 9.176 1.00 0.00 C +ATOM 1590 C THR A 125 105.661 -2.691 10.688 1.00 0.00 C +ATOM 1591 O THR A 125 105.298 -1.697 11.342 1.00 0.00 O +ATOM 1592 CB THR A 125 104.564 -2.038 8.527 1.00 0.00 C +ATOM 1593 OG1 THR A 125 103.512 -3.003 8.611 1.00 0.00 O +ATOM 1594 CG2 THR A 125 104.789 -1.636 7.085 1.00 0.00 C +ATOM 1595 H THR A 125 105.596 -4.317 8.267 1.00 0.00 H +ATOM 1596 HA THR A 125 106.580 -1.952 9.032 1.00 0.00 H +ATOM 1597 HB THR A 125 104.303 -1.245 9.020 1.00 0.00 H +ATOM 1598 HG1 THR A 125 103.778 -3.671 9.045 1.00 0.00 H +ATOM 1599 HG21 THR A 125 103.959 -1.303 6.708 1.00 0.00 H +ATOM 1600 HG22 THR A 125 105.464 -0.941 7.044 1.00 0.00 H +ATOM 1601 HG23 THR A 125 105.088 -2.406 6.577 1.00 0.00 H +ATOM 1602 N TYR A 126 105.856 -3.872 11.258 1.00 0.00 N +ATOM 1603 CA TYR A 126 105.722 -4.019 12.700 1.00 0.00 C +ATOM 1604 C TYR A 126 106.743 -3.142 13.414 1.00 0.00 C +ATOM 1605 O TYR A 126 107.897 -3.063 13.009 1.00 0.00 O +ATOM 1606 CB TYR A 126 105.923 -5.477 13.088 1.00 0.00 C +ATOM 1607 CG TYR A 126 105.509 -5.772 14.508 1.00 0.00 C +ATOM 1608 CD1 TYR A 126 106.449 -5.867 15.526 1.00 0.00 C +ATOM 1609 CD2 TYR A 126 104.177 -5.956 14.828 1.00 0.00 C +ATOM 1610 CE1 TYR A 126 106.068 -6.134 16.817 1.00 0.00 C +ATOM 1611 CE2 TYR A 126 103.790 -6.223 16.123 1.00 0.00 C +ATOM 1612 CZ TYR A 126 104.746 -6.312 17.101 1.00 0.00 C +ATOM 1613 OH TYR A 126 104.392 -6.579 18.408 1.00 0.00 O +ATOM 1614 H TYR A 126 106.064 -4.592 10.835 1.00 0.00 H +ATOM 1615 HA TYR A 126 104.832 -3.739 12.966 1.00 0.00 H +ATOM 1616 HB2 TYR A 126 105.414 -6.040 12.484 1.00 0.00 H +ATOM 1617 HB3 TYR A 126 106.857 -5.711 12.974 1.00 0.00 H +ATOM 1618 HD1 TYR A 126 107.350 -5.748 15.330 1.00 0.00 H +ATOM 1619 HD2 TYR A 126 103.533 -5.899 14.160 1.00 0.00 H +ATOM 1620 HE1 TYR A 126 106.705 -6.193 17.492 1.00 0.00 H +ATOM 1621 HE2 TYR A 126 102.891 -6.341 16.331 1.00 0.00 H +ATOM 1622 HH TYR A 126 104.943 -6.215 18.928 1.00 0.00 H +ATOM 1623 N PRO A 127 106.362 -2.452 14.480 1.00 0.00 N +ATOM 1624 CA PRO A 127 107.345 -1.598 15.152 1.00 0.00 C +ATOM 1625 C PRO A 127 108.578 -2.370 15.599 1.00 0.00 C +ATOM 1626 O PRO A 127 108.485 -3.438 16.199 1.00 0.00 O +ATOM 1627 CB PRO A 127 106.567 -1.039 16.351 1.00 0.00 C +ATOM 1628 CG PRO A 127 105.123 -1.142 15.941 1.00 0.00 C +ATOM 1629 CD PRO A 127 105.034 -2.400 15.107 1.00 0.00 C +ATOM 1630 HA PRO A 127 107.694 -0.908 14.566 1.00 0.00 H +ATOM 1631 HB2 PRO A 127 106.743 -1.550 17.156 1.00 0.00 H +ATOM 1632 HB3 PRO A 127 106.817 -0.121 16.538 1.00 0.00 H +ATOM 1633 HG2 PRO A 127 104.542 -1.194 16.716 1.00 0.00 H +ATOM 1634 HG3 PRO A 127 104.847 -0.364 15.431 1.00 0.00 H +ATOM 1635 HD2 PRO A 127 104.859 -3.184 15.651 1.00 0.00 H +ATOM 1636 HD3 PRO A 127 104.324 -2.348 14.448 1.00 0.00 H +ATOM 1637 N GLY A 128 109.742 -1.811 15.293 1.00 0.00 N +ATOM 1638 CA GLY A 128 111.002 -2.423 15.620 1.00 0.00 C +ATOM 1639 C GLY A 128 111.494 -3.439 14.616 1.00 0.00 C +ATOM 1640 O GLY A 128 112.607 -3.950 14.785 1.00 0.00 O +ATOM 1641 H GLY A 128 109.814 -1.057 14.885 1.00 0.00 H +ATOM 1642 HA2 GLY A 128 111.671 -1.727 15.711 1.00 0.00 H +ATOM 1643 HA3 GLY A 128 110.923 -2.854 16.485 1.00 0.00 H +ATOM 1644 N CYS A 129 110.712 -3.740 13.585 1.00 0.00 N +ATOM 1645 CA CYS A 129 111.158 -4.685 12.577 1.00 0.00 C +ATOM 1646 C CYS A 129 112.388 -4.109 11.911 1.00 0.00 C +ATOM 1647 O CYS A 129 112.443 -2.913 11.614 1.00 0.00 O +ATOM 1648 CB CYS A 129 110.054 -4.909 11.551 1.00 0.00 C +ATOM 1649 SG CYS A 129 110.453 -6.243 10.401 1.00 0.00 S +ATOM 1650 H CYS A 129 109.928 -3.411 13.454 1.00 0.00 H +ATOM 1651 HA CYS A 129 111.369 -5.540 12.983 1.00 0.00 H +ATOM 1652 HB2 CYS A 129 109.225 -5.117 12.010 1.00 0.00 H +ATOM 1653 HB3 CYS A 129 109.905 -4.089 11.054 1.00 0.00 H +ATOM 1654 HG CYS A 129 111.637 -6.264 10.207 1.00 0.00 H +ATOM 1655 N ARG A 130 113.381 -4.953 11.664 1.00 0.00 N +ATOM 1656 CA ARG A 130 114.560 -4.566 10.913 1.00 0.00 C +ATOM 1657 C ARG A 130 114.466 -5.154 9.507 1.00 0.00 C +ATOM 1658 O ARG A 130 113.831 -6.185 9.285 1.00 0.00 O +ATOM 1659 CB ARG A 130 115.824 -5.074 11.606 1.00 0.00 C +ATOM 1660 CG ARG A 130 115.962 -4.615 13.027 1.00 0.00 C +ATOM 1661 CD ARG A 130 115.939 -3.106 13.163 1.00 0.00 C +ATOM 1662 NE ARG A 130 116.321 -2.802 14.531 1.00 0.00 N +ATOM 1663 CZ ARG A 130 117.568 -2.562 14.922 1.00 0.00 C +ATOM 1664 NH1 ARG A 130 118.562 -2.546 14.040 1.00 0.00 N +ATOM 1665 NH2 ARG A 130 117.821 -2.328 16.200 1.00 0.00 N +ATOM 1666 H ARG A 130 113.387 -5.771 11.930 1.00 0.00 H +ATOM 1667 HA ARG A 130 114.607 -3.598 10.863 1.00 0.00 H +ATOM 1668 HB2 ARG A 130 115.826 -6.044 11.587 1.00 0.00 H +ATOM 1669 HB3 ARG A 130 116.599 -4.779 11.103 1.00 0.00 H +ATOM 1670 HG2 ARG A 130 115.243 -4.994 13.556 1.00 0.00 H +ATOM 1671 HG3 ARG A 130 116.793 -4.956 13.393 1.00 0.00 H +ATOM 1672 HD2 ARG A 130 116.553 -2.695 12.535 1.00 0.00 H +ATOM 1673 HD3 ARG A 130 115.056 -2.756 12.967 1.00 0.00 H +ATOM 1674 HE ARG A 130 115.700 -2.776 15.126 1.00 0.00 H +ATOM 1675 HH11 ARG A 130 118.401 -2.692 13.208 1.00 0.00 H +ATOM 1676 HH12 ARG A 130 119.366 -2.390 14.301 1.00 0.00 H +ATOM 1677 HH21 ARG A 130 117.180 -2.332 16.773 1.00 0.00 H +ATOM 1678 HH22 ARG A 130 118.627 -2.172 16.457 1.00 0.00 H +ATOM 1679 N ARG A 131 115.143 -4.518 8.563 1.00 0.00 N +ATOM 1680 CA ARG A 131 115.005 -4.844 7.149 1.00 0.00 C +ATOM 1681 C ARG A 131 116.391 -4.951 6.553 1.00 0.00 C +ATOM 1682 O ARG A 131 117.211 -4.043 6.737 1.00 0.00 O +ATOM 1683 CB ARG A 131 114.229 -3.736 6.434 1.00 0.00 C +ATOM 1684 CG ARG A 131 114.057 -3.897 4.907 1.00 0.00 C +ATOM 1685 CD ARG A 131 112.730 -4.511 4.664 1.00 0.00 C +ATOM 1686 NE ARG A 131 112.252 -4.665 3.288 1.00 0.00 N +ATOM 1687 CZ ARG A 131 111.427 -3.815 2.687 1.00 0.00 C +ATOM 1688 NH1 ARG A 131 111.039 -2.678 3.299 1.00 0.00 N +ATOM 1689 NH2 ARG A 131 110.956 -4.118 1.478 1.00 0.00 N +ATOM 1690 H ARG A 131 115.699 -3.882 8.723 1.00 0.00 H +ATOM 1691 HA ARG A 131 114.525 -5.680 7.045 1.00 0.00 H +ATOM 1692 HB2 ARG A 131 113.348 -3.674 6.835 1.00 0.00 H +ATOM 1693 HB3 ARG A 131 114.677 -2.893 6.603 1.00 0.00 H +ATOM 1694 HG2 ARG A 131 114.119 -3.036 4.465 1.00 0.00 H +ATOM 1695 HG3 ARG A 131 114.762 -4.455 4.542 1.00 0.00 H +ATOM 1696 HD2 ARG A 131 112.738 -5.392 5.070 1.00 0.00 H +ATOM 1697 HD3 ARG A 131 112.072 -3.983 5.144 1.00 0.00 H +ATOM 1698 HE ARG A 131 112.522 -5.348 2.841 1.00 0.00 H +ATOM 1699 HH11 ARG A 131 111.326 -2.495 4.089 1.00 0.00 H +ATOM 1700 HH12 ARG A 131 110.504 -2.136 2.900 1.00 0.00 H +ATOM 1701 HH21 ARG A 131 111.187 -4.854 1.099 1.00 0.00 H +ATOM 1702 HH22 ARG A 131 110.421 -3.577 1.077 1.00 0.00 H +ATOM 1703 N SER A 132 116.628 -6.013 5.775 1.00 0.00 N +ATOM 1704 CA SER A 132 117.938 -6.188 5.166 1.00 0.00 C +ATOM 1705 C SER A 132 118.067 -5.340 3.909 1.00 0.00 C +ATOM 1706 O SER A 132 117.078 -4.926 3.294 1.00 0.00 O +ATOM 1707 CB SER A 132 118.221 -7.654 4.838 1.00 0.00 C +ATOM 1708 OG SER A 132 117.648 -8.015 3.602 1.00 0.00 O +ATOM 1709 H SER A 132 116.054 -6.627 5.594 1.00 0.00 H +ATOM 1710 HA SER A 132 118.596 -5.894 5.815 1.00 0.00 H +ATOM 1711 HB2 SER A 132 119.179 -7.804 4.810 1.00 0.00 H +ATOM 1712 HB3 SER A 132 117.866 -8.221 5.541 1.00 0.00 H +ATOM 1713 HG SER A 132 118.097 -7.679 2.976 1.00 0.00 H +ATOM 1714 N ALA A 133 119.318 -5.110 3.533 1.00 0.00 N +ATOM 1715 CA ALA A 133 119.696 -4.104 2.546 1.00 0.00 C +ATOM 1716 C ALA A 133 119.604 -4.595 1.104 1.00 0.00 C +ATOM 1717 O ALA A 133 119.790 -3.789 0.173 1.00 0.00 O +ATOM 1718 CB ALA A 133 121.148 -3.665 2.802 1.00 0.00 C +ATOM 1719 H ALA A 133 119.988 -5.544 3.852 1.00 0.00 H +ATOM 1720 HA ALA A 133 119.067 -3.373 2.649 1.00 0.00 H +ATOM 1721 HB1 ALA A 133 121.404 -2.996 2.148 1.00 0.00 H +ATOM 1722 HB2 ALA A 133 121.220 -3.290 3.693 1.00 0.00 H +ATOM 1723 HB3 ALA A 133 121.736 -4.432 2.726 1.00 0.00 H +ATOM 1724 N HIS A 134 119.432 -5.892 0.864 1.00 0.00 N +ATOM 1725 CA HIS A 134 119.372 -6.421 -0.493 1.00 0.00 C +ATOM 1726 C HIS A 134 117.993 -6.166 -1.077 1.00 0.00 C +ATOM 1727 O HIS A 134 117.001 -6.711 -0.595 1.00 0.00 O +ATOM 1728 CB HIS A 134 119.692 -7.907 -0.431 1.00 0.00 C +ATOM 1729 CG HIS A 134 119.972 -8.518 -1.760 1.00 0.00 C +ATOM 1730 ND1 HIS A 134 119.095 -8.445 -2.824 1.00 0.00 N +ATOM 1731 CD2 HIS A 134 121.029 -9.245 -2.188 1.00 0.00 C +ATOM 1732 CE1 HIS A 134 119.612 -9.091 -3.850 1.00 0.00 C +ATOM 1733 NE2 HIS A 134 120.781 -9.587 -3.488 1.00 0.00 N +ATOM 1734 H HIS A 134 119.347 -6.486 1.480 1.00 0.00 H +ATOM 1735 HA HIS A 134 120.017 -5.983 -1.070 1.00 0.00 H +ATOM 1736 HB2 HIS A 134 120.461 -8.040 0.145 1.00 0.00 H +ATOM 1737 HB3 HIS A 134 118.947 -8.373 -0.021 1.00 0.00 H +ATOM 1738 HD1 HIS A 134 118.335 -8.043 -2.818 1.00 0.00 H +ATOM 1739 HD2 HIS A 134 121.783 -9.470 -1.691 1.00 0.00 H +ATOM 1740 HE1 HIS A 134 119.219 -9.182 -4.688 1.00 0.00 H +ATOM 1741 HE2 HIS A 134 121.303 -10.051 -3.990 1.00 0.00 H +ATOM 1742 N PRO A 135 117.872 -5.325 -2.104 1.00 0.00 N +ATOM 1743 CA PRO A 135 116.519 -4.882 -2.460 1.00 0.00 C +ATOM 1744 C PRO A 135 115.646 -5.985 -3.028 1.00 0.00 C +ATOM 1745 O PRO A 135 114.443 -6.008 -2.759 1.00 0.00 O +ATOM 1746 CB PRO A 135 116.756 -3.770 -3.485 1.00 0.00 C +ATOM 1747 CG PRO A 135 118.123 -3.252 -3.198 1.00 0.00 C +ATOM 1748 CD PRO A 135 118.915 -4.507 -2.751 1.00 0.00 C +ATOM 1749 HA PRO A 135 116.029 -4.586 -1.677 1.00 0.00 H +ATOM 1750 HB2 PRO A 135 116.694 -4.111 -4.391 1.00 0.00 H +ATOM 1751 HB3 PRO A 135 116.091 -3.069 -3.400 1.00 0.00 H +ATOM 1752 HG2 PRO A 135 118.520 -2.843 -3.983 1.00 0.00 H +ATOM 1753 HG3 PRO A 135 118.108 -2.576 -2.503 1.00 0.00 H +ATOM 1754 HD2 PRO A 135 119.320 -4.966 -3.503 1.00 0.00 H +ATOM 1755 HD3 PRO A 135 119.632 -4.283 -2.137 1.00 0.00 H +ATOM 1756 N ASP A 136 116.218 -6.931 -3.769 1.00 0.00 N +ATOM 1757 CA ASP A 136 115.447 -8.023 -4.339 1.00 0.00 C +ATOM 1758 C ASP A 136 115.240 -9.176 -3.350 1.00 0.00 C +ATOM 1759 O ASP A 136 114.153 -9.774 -3.314 1.00 0.00 O +ATOM 1760 CB ASP A 136 116.094 -8.530 -5.631 1.00 0.00 C +ATOM 1761 CG ASP A 136 115.174 -9.469 -6.390 1.00 0.00 C +ATOM 1762 OD1 ASP A 136 114.159 -8.990 -6.943 1.00 0.00 O +ATOM 1763 OD2 ASP A 136 115.436 -10.683 -6.418 1.00 0.00 O +ATOM 1764 H ASP A 136 117.058 -6.955 -3.952 1.00 0.00 H +ATOM 1765 HA ASP A 136 114.569 -7.667 -4.547 1.00 0.00 H +ATOM 1766 HB2 ASP A 136 116.324 -7.775 -6.196 1.00 0.00 H +ATOM 1767 HB3 ASP A 136 116.922 -8.989 -5.420 1.00 0.00 H +ATOM 1768 N ALA A 137 116.248 -9.497 -2.534 1.00 0.00 N +ATOM 1769 CA ALA A 137 116.187 -10.593 -1.575 1.00 0.00 C +ATOM 1770 C ALA A 137 115.841 -10.111 -0.179 1.00 0.00 C +ATOM 1771 O ALA A 137 116.010 -10.862 0.770 1.00 0.00 O +ATOM 1772 CB ALA A 137 117.527 -11.328 -1.525 1.00 0.00 C +ATOM 1773 H ALA A 137 116.997 -9.074 -2.526 1.00 0.00 H +ATOM 1774 HA ALA A 137 115.485 -11.192 -1.875 1.00 0.00 H +ATOM 1775 HB1 ALA A 137 117.474 -12.054 -0.884 1.00 0.00 H +ATOM 1776 HB2 ALA A 137 117.733 -11.686 -2.403 1.00 0.00 H +ATOM 1777 HB3 ALA A 137 118.225 -10.711 -1.256 1.00 0.00 H +ATOM 1778 N SER A 138 115.229 -8.943 -0.040 1.00 0.00 N +ATOM 1779 CA SER A 138 115.164 -8.279 1.256 1.00 0.00 C +ATOM 1780 C SER A 138 114.462 -9.140 2.282 1.00 0.00 C +ATOM 1781 O SER A 138 113.420 -9.716 2.007 1.00 0.00 O +ATOM 1782 CB SER A 138 114.388 -6.974 1.105 1.00 0.00 C +ATOM 1783 OG SER A 138 114.446 -6.255 2.315 1.00 0.00 O +ATOM 1784 H SER A 138 114.845 -8.518 -0.682 1.00 0.00 H +ATOM 1785 HA SER A 138 116.071 -8.113 1.558 1.00 0.00 H +ATOM 1786 HB2 SER A 138 114.763 -6.444 0.384 1.00 0.00 H +ATOM 1787 HB3 SER A 138 113.465 -7.160 0.871 1.00 0.00 H +ATOM 1788 HG SER A 138 114.871 -5.540 2.196 1.00 0.00 H +ATOM 1789 N MET A 139 115.008 -9.151 3.496 0.53 0.00 N +ATOM 1790 CA MET A 139 114.529 -9.970 4.604 0.53 0.00 C +ATOM 1791 C MET A 139 114.178 -9.061 5.771 0.53 0.00 C +ATOM 1792 O MET A 139 114.900 -8.099 6.051 0.53 0.00 O +ATOM 1793 CB MET A 139 115.635 -10.934 5.082 0.53 0.00 C +ATOM 1794 CG MET A 139 116.144 -11.879 4.027 0.53 0.00 C +ATOM 1795 SD MET A 139 115.059 -13.289 3.819 0.53 0.00 S +ATOM 1796 CE MET A 139 115.702 -14.006 2.305 0.53 0.00 C +ATOM 1797 H MET A 139 115.688 -8.667 3.703 0.53 0.00 H +ATOM 1798 HA MET A 139 113.758 -10.476 4.303 0.53 0.00 H +ATOM 1799 HB2 MET A 139 116.380 -10.411 5.417 0.53 0.00 H +ATOM 1800 HB3 MET A 139 115.295 -11.453 5.827 0.53 0.00 H +ATOM 1801 HG2 MET A 139 116.227 -11.408 3.183 0.53 0.00 H +ATOM 1802 HG3 MET A 139 117.032 -12.187 4.269 0.53 0.00 H +ATOM 1803 HE1 MET A 139 115.188 -14.796 2.077 0.53 0.00 H +ATOM 1804 HE2 MET A 139 115.634 -13.359 1.586 0.53 0.00 H +ATOM 1805 HE3 MET A 139 116.632 -14.251 2.432 0.53 0.00 H +ATOM 1806 N ALA A 140 113.099 -9.390 6.470 1.00 0.00 N +ATOM 1807 CA ALA A 140 112.644 -8.615 7.605 1.00 0.00 C +ATOM 1808 C ALA A 140 112.757 -9.481 8.841 1.00 0.00 C +ATOM 1809 O ALA A 140 112.447 -10.673 8.789 1.00 0.00 O +ATOM 1810 CB ALA A 140 111.174 -8.212 7.431 1.00 0.00 C +ATOM 1811 H ALA A 140 112.610 -10.075 6.294 1.00 0.00 H +ATOM 1812 HA ALA A 140 113.184 -7.813 7.682 1.00 0.00 H +ATOM 1813 HB1 ALA A 140 110.887 -7.694 8.200 1.00 0.00 H +ATOM 1814 HB2 ALA A 140 111.078 -7.677 6.627 1.00 0.00 H +ATOM 1815 HB3 ALA A 140 110.626 -9.009 7.356 1.00 0.00 H +ATOM 1816 N ALA A 141 113.195 -8.885 9.950 1.00 0.00 N +ATOM 1817 CA ALA A 141 113.315 -9.628 11.198 1.00 0.00 C +ATOM 1818 C ALA A 141 112.802 -8.835 12.386 1.00 0.00 C +ATOM 1819 O ALA A 141 113.032 -7.625 12.509 1.00 0.00 O +ATOM 1820 CB ALA A 141 114.775 -10.024 11.438 1.00 0.00 C +ATOM 1821 H ALA A 141 113.425 -8.058 9.999 1.00 0.00 H +ATOM 1822 HA ALA A 141 112.767 -10.424 11.113 1.00 0.00 H +ATOM 1823 HB1 ALA A 141 114.844 -10.518 12.270 1.00 0.00 H +ATOM 1824 HB2 ALA A 141 115.084 -10.580 10.706 1.00 0.00 H +ATOM 1825 HB3 ALA A 141 115.323 -9.225 11.490 1.00 0.00 H +ATOM 1826 N ILE A 142 112.135 -9.563 13.278 1.00 0.00 N +ATOM 1827 CA ILE A 142 111.588 -9.048 14.532 1.00 0.00 C +ATOM 1828 C ILE A 142 112.175 -9.876 15.669 1.00 0.00 C +ATOM 1829 O ILE A 142 112.134 -11.109 15.630 1.00 0.00 O +ATOM 1830 CB ILE A 142 110.050 -9.134 14.554 1.00 0.00 C +ATOM 1831 CG1 ILE A 142 109.441 -8.270 13.448 1.00 0.00 C +ATOM 1832 CG2 ILE A 142 109.545 -8.702 15.908 1.00 0.00 C +ATOM 1833 CD1 ILE A 142 108.020 -8.558 13.183 1.00 0.00 C +ATOM 1834 H ILE A 142 111.983 -10.402 13.166 1.00 0.00 H +ATOM 1835 HA ILE A 142 111.823 -8.112 14.628 1.00 0.00 H +ATOM 1836 HB ILE A 142 109.781 -10.052 14.392 1.00 0.00 H +ATOM 1837 HG12 ILE A 142 109.533 -7.336 13.691 1.00 0.00 H +ATOM 1838 HG13 ILE A 142 109.947 -8.401 12.631 1.00 0.00 H +ATOM 1839 HG21 ILE A 142 108.577 -8.755 15.924 1.00 0.00 H +ATOM 1840 HG22 ILE A 142 109.912 -9.284 16.591 1.00 0.00 H +ATOM 1841 HG23 ILE A 142 109.821 -7.788 16.080 1.00 0.00 H +ATOM 1842 HD11 ILE A 142 107.699 -7.978 12.475 1.00 0.00 H +ATOM 1843 HD12 ILE A 142 107.923 -9.484 12.911 1.00 0.00 H +ATOM 1844 HD13 ILE A 142 107.502 -8.402 13.988 1.00 0.00 H +ATOM 1845 N GLY A 143 112.711 -9.195 16.671 1.00 0.00 N +ATOM 1846 CA GLY A 143 113.219 -9.831 17.855 1.00 0.00 C +ATOM 1847 C GLY A 143 114.594 -9.370 18.253 1.00 0.00 C +ATOM 1848 O GLY A 143 115.213 -8.537 17.596 1.00 0.00 O +ATOM 1849 H GLY A 143 112.787 -8.338 16.675 1.00 0.00 H +ATOM 1850 HA2 GLY A 143 112.607 -9.664 18.589 1.00 0.00 H +ATOM 1851 HA3 GLY A 143 113.238 -10.790 17.713 1.00 0.00 H +ATOM 1852 N PRO A 144 115.087 -9.882 19.382 1.00 0.00 N +ATOM 1853 CA PRO A 144 116.346 -9.335 19.919 1.00 0.00 C +ATOM 1854 C PRO A 144 117.540 -9.541 19.016 1.00 0.00 C +ATOM 1855 O PRO A 144 118.531 -8.798 19.079 1.00 0.00 O +ATOM 1856 CB PRO A 144 116.522 -10.060 21.259 1.00 0.00 C +ATOM 1857 CG PRO A 144 115.118 -10.468 21.661 1.00 0.00 C +ATOM 1858 CD PRO A 144 114.389 -10.748 20.333 1.00 0.00 C +ATOM 1859 HA PRO A 144 116.296 -8.370 20.006 1.00 0.00 H +ATOM 1860 HB2 PRO A 144 117.102 -10.833 21.169 1.00 0.00 H +ATOM 1861 HB3 PRO A 144 116.925 -9.480 21.924 1.00 0.00 H +ATOM 1862 HG2 PRO A 144 115.130 -11.255 22.228 1.00 0.00 H +ATOM 1863 HG3 PRO A 144 114.677 -9.764 22.162 1.00 0.00 H +ATOM 1864 HD2 PRO A 144 114.451 -11.682 20.080 1.00 0.00 H +ATOM 1865 HD3 PRO A 144 113.445 -10.532 20.389 1.00 0.00 H +ATOM 1866 N ASP A 145 117.482 -10.545 18.145 1.00 0.00 N +ATOM 1867 CA ASP A 145 118.579 -10.813 17.239 1.00 0.00 C +ATOM 1868 C ASP A 145 118.321 -10.276 15.844 1.00 0.00 C +ATOM 1869 O ASP A 145 119.032 -10.652 14.909 1.00 0.00 O +ATOM 1870 CB ASP A 145 118.839 -12.320 17.173 1.00 0.00 C +ATOM 1871 CG ASP A 145 119.168 -12.913 18.533 1.00 0.00 C +ATOM 1872 OD1 ASP A 145 119.925 -12.287 19.302 1.00 0.00 O +ATOM 1873 OD2 ASP A 145 118.631 -13.980 18.937 1.00 0.00 O +ATOM 1874 H ASP A 145 116.813 -11.080 18.067 1.00 0.00 H +ATOM 1875 HA ASP A 145 119.360 -10.354 17.586 1.00 0.00 H +ATOM 1876 HB2 ASP A 145 118.057 -12.765 16.810 1.00 0.00 H +ATOM 1877 HB3 ASP A 145 119.572 -12.492 16.562 1.00 0.00 H +ATOM 1878 N ALA A 146 117.386 -9.347 15.693 1.00 0.00 N +ATOM 1879 CA ALA A 146 116.994 -8.920 14.355 1.00 0.00 C +ATOM 1880 C ALA A 146 118.148 -8.235 13.635 1.00 0.00 C +ATOM 1881 O ALA A 146 118.370 -8.446 12.436 1.00 0.00 O +ATOM 1882 CB ALA A 146 115.804 -7.978 14.490 1.00 0.00 C +ATOM 1883 H ALA A 146 116.972 -8.957 16.338 1.00 0.00 H +ATOM 1884 HA ALA A 146 116.749 -9.693 13.823 1.00 0.00 H +ATOM 1885 HB1 ALA A 146 115.525 -7.680 13.610 1.00 0.00 H +ATOM 1886 HB2 ALA A 146 115.070 -8.443 14.921 1.00 0.00 H +ATOM 1887 HB3 ALA A 146 116.058 -7.210 15.025 1.00 0.00 H +ATOM 1888 N ALA A 147 118.888 -7.382 14.330 1.00 0.00 N +ATOM 1889 CA ALA A 147 119.968 -6.665 13.655 1.00 0.00 C +ATOM 1890 C ALA A 147 121.042 -7.630 13.164 1.00 0.00 C +ATOM 1891 O ALA A 147 121.556 -7.501 12.039 1.00 0.00 O +ATOM 1892 CB ALA A 147 120.573 -5.592 14.573 1.00 0.00 C +ATOM 1893 H ALA A 147 118.790 -7.205 15.166 1.00 0.00 H +ATOM 1894 HA ALA A 147 119.591 -6.219 12.881 1.00 0.00 H +ATOM 1895 HB1 ALA A 147 121.286 -5.130 14.105 1.00 0.00 H +ATOM 1896 HB2 ALA A 147 119.886 -4.955 14.823 1.00 0.00 H +ATOM 1897 HB3 ALA A 147 120.930 -6.012 15.371 1.00 0.00 H +ATOM 1898 N TRP A 148 121.379 -8.618 13.988 1.00 0.00 N +ATOM 1899 CA TRP A 148 122.360 -9.618 13.613 1.00 0.00 C +ATOM 1900 C TRP A 148 121.863 -10.445 12.441 1.00 0.00 C +ATOM 1901 O TRP A 148 122.666 -10.873 11.602 1.00 0.00 O +ATOM 1902 CB TRP A 148 122.665 -10.497 14.830 1.00 0.00 C +ATOM 1903 CG TRP A 148 123.564 -11.645 14.554 1.00 0.00 C +ATOM 1904 CD1 TRP A 148 124.915 -11.611 14.478 1.00 0.00 C +ATOM 1905 CD2 TRP A 148 123.177 -12.994 14.288 1.00 0.00 C +ATOM 1906 NE1 TRP A 148 125.403 -12.864 14.181 1.00 0.00 N +ATOM 1907 CE2 TRP A 148 124.348 -13.731 14.080 1.00 0.00 C +ATOM 1908 CE3 TRP A 148 121.948 -13.653 14.213 1.00 0.00 C +ATOM 1909 CZ2 TRP A 148 124.329 -15.088 13.785 1.00 0.00 C +ATOM 1910 CZ3 TRP A 148 121.931 -15.014 13.971 1.00 0.00 C +ATOM 1911 CH2 TRP A 148 123.110 -15.715 13.740 1.00 0.00 C +ATOM 1912 H TRP A 148 121.046 -8.724 14.774 1.00 0.00 H +ATOM 1913 HA TRP A 148 123.178 -9.182 13.327 1.00 0.00 H +ATOM 1914 HB2 TRP A 148 123.066 -9.946 15.520 1.00 0.00 H +ATOM 1915 HB3 TRP A 148 121.829 -10.835 15.188 1.00 0.00 H +ATOM 1916 HD1 TRP A 148 125.437 -10.852 14.607 1.00 0.00 H +ATOM 1917 HE1 TRP A 148 126.232 -13.068 14.076 1.00 0.00 H +ATOM 1918 HE3 TRP A 148 121.153 -13.183 14.324 1.00 0.00 H +ATOM 1919 HZ2 TRP A 148 125.116 -15.556 13.623 1.00 0.00 H +ATOM 1920 HZ3 TRP A 148 121.119 -15.468 13.963 1.00 0.00 H +ATOM 1921 HH2 TRP A 148 123.071 -16.625 13.552 1.00 0.00 H +ATOM 1922 N LEU A 149 120.556 -10.725 12.401 1.00 0.00 N +ATOM 1923 CA LEU A 149 120.019 -11.495 11.288 1.00 0.00 C +ATOM 1924 C LEU A 149 120.088 -10.738 9.975 1.00 0.00 C +ATOM 1925 O LEU A 149 120.450 -11.322 8.951 1.00 0.00 O +ATOM 1926 CB LEU A 149 118.574 -11.847 11.563 1.00 0.00 C +ATOM 1927 CG LEU A 149 118.386 -12.995 12.531 1.00 0.00 C +ATOM 1928 CD1 LEU A 149 116.936 -13.007 13.061 1.00 0.00 C +ATOM 1929 CD2 LEU A 149 118.764 -14.368 11.948 1.00 0.00 C +ATOM 1930 H LEU A 149 119.981 -10.484 12.994 1.00 0.00 H +ATOM 1931 HA LEU A 149 120.563 -12.294 11.207 1.00 0.00 H +ATOM 1932 HB2 LEU A 149 118.123 -11.064 11.915 1.00 0.00 H +ATOM 1933 HB3 LEU A 149 118.141 -12.071 10.724 1.00 0.00 H +ATOM 1934 HG LEU A 149 119.003 -12.842 13.263 1.00 0.00 H +ATOM 1935 HD11 LEU A 149 116.824 -13.745 13.680 1.00 0.00 H +ATOM 1936 HD12 LEU A 149 116.751 -12.171 13.518 1.00 0.00 H +ATOM 1937 HD13 LEU A 149 116.321 -13.112 12.319 1.00 0.00 H +ATOM 1938 HD21 LEU A 149 118.620 -15.055 12.618 1.00 0.00 H +ATOM 1939 HD22 LEU A 149 118.212 -14.553 11.172 1.00 0.00 H +ATOM 1940 HD23 LEU A 149 119.698 -14.363 11.686 1.00 0.00 H +ATOM 1941 N VAL A 150 119.730 -9.448 9.970 1.00 0.00 N +ATOM 1942 CA VAL A 150 119.505 -8.799 8.683 1.00 0.00 C +ATOM 1943 C VAL A 150 120.737 -8.220 8.011 1.00 0.00 C +ATOM 1944 O VAL A 150 120.653 -7.869 6.824 1.00 0.00 O +ATOM 1945 CB VAL A 150 118.426 -7.705 8.724 1.00 0.00 C +ATOM 1946 CG1 VAL A 150 117.106 -8.293 9.145 1.00 0.00 C +ATOM 1947 CG2 VAL A 150 118.857 -6.558 9.632 1.00 0.00 C +ATOM 1948 H VAL A 150 119.618 -8.955 10.666 1.00 0.00 H +ATOM 1949 HA VAL A 150 119.201 -9.547 8.145 1.00 0.00 H +ATOM 1950 HB VAL A 150 118.313 -7.337 7.834 1.00 0.00 H +ATOM 1951 HG11 VAL A 150 116.433 -7.595 9.168 1.00 0.00 H +ATOM 1952 HG12 VAL A 150 116.840 -8.978 8.512 1.00 0.00 H +ATOM 1953 HG13 VAL A 150 117.193 -8.686 10.028 1.00 0.00 H +ATOM 1954 HG21 VAL A 150 118.165 -5.878 9.646 1.00 0.00 H +ATOM 1955 HG22 VAL A 150 118.999 -6.893 10.531 1.00 0.00 H +ATOM 1956 HG23 VAL A 150 119.682 -6.173 9.297 1.00 0.00 H +ATOM 1957 N ALA A 151 121.855 -8.058 8.712 1.00 0.00 N +ATOM 1958 CA ALA A 151 123.032 -7.474 8.114 1.00 0.00 C +ATOM 1959 C ALA A 151 124.252 -8.310 8.467 1.00 0.00 C +ATOM 1960 O ALA A 151 124.370 -8.778 9.612 1.00 0.00 O +ATOM 1961 CB ALA A 151 123.222 -6.031 8.600 1.00 0.00 C +ATOM 1962 H ALA A 151 121.945 -8.283 9.537 1.00 0.00 H +ATOM 1963 HA ALA A 151 122.921 -7.460 7.150 1.00 0.00 H +ATOM 1964 HB1 ALA A 151 124.016 -5.653 8.190 1.00 0.00 H +ATOM 1965 HB2 ALA A 151 122.448 -5.502 8.353 1.00 0.00 H +ATOM 1966 HB3 ALA A 151 123.323 -6.025 9.565 1.00 0.00 H +ATOM 1967 N PRO A 152 125.203 -8.472 7.522 1.00 0.00 N +ATOM 1968 CA PRO A 152 125.161 -7.902 6.169 1.00 0.00 C +ATOM 1969 C PRO A 152 124.192 -8.632 5.239 1.00 0.00 C +ATOM 1970 O PRO A 152 123.871 -9.815 5.404 1.00 0.00 O +ATOM 1971 CB PRO A 152 126.595 -8.094 5.661 1.00 0.00 C +ATOM 1972 CG PRO A 152 127.045 -9.383 6.368 1.00 0.00 C +ATOM 1973 CD PRO A 152 126.423 -9.273 7.747 1.00 0.00 C +ATOM 1974 HA PRO A 152 124.855 -6.982 6.186 1.00 0.00 H +ATOM 1975 HB2 PRO A 152 126.625 -8.185 4.696 1.00 0.00 H +ATOM 1976 HB3 PRO A 152 127.161 -7.341 5.892 1.00 0.00 H +ATOM 1977 HG2 PRO A 152 126.735 -10.173 5.899 1.00 0.00 H +ATOM 1978 HG3 PRO A 152 128.012 -9.444 6.417 1.00 0.00 H +ATOM 1979 HD2 PRO A 152 126.213 -10.146 8.113 1.00 0.00 H +ATOM 1980 HD3 PRO A 152 127.023 -8.839 8.374 1.00 0.00 H +ATOM 1981 N HIS A 153 123.741 -7.923 4.210 1.00 0.00 N +ATOM 1982 CA HIS A 153 122.998 -8.557 3.126 1.00 0.00 C +ATOM 1983 C HIS A 153 123.384 -7.879 1.817 1.00 0.00 C +ATOM 1984 O HIS A 153 122.707 -6.977 1.316 1.00 0.00 O +ATOM 1985 CB HIS A 153 121.498 -8.568 3.350 1.00 0.00 C +ATOM 1986 CG HIS A 153 120.801 -9.583 2.513 1.00 0.00 C +ATOM 1987 ND1 HIS A 153 119.438 -9.749 2.530 1.00 0.00 N +ATOM 1988 CD2 HIS A 153 121.293 -10.534 1.680 1.00 0.00 C +ATOM 1989 CE1 HIS A 153 119.113 -10.752 1.734 1.00 0.00 C +ATOM 1990 NE2 HIS A 153 120.223 -11.254 1.212 1.00 0.00 N +ATOM 1991 H HIS A 153 123.854 -7.075 4.120 1.00 0.00 H +ATOM 1992 HA HIS A 153 123.242 -9.495 3.092 1.00 0.00 H +ATOM 1993 HB2 HIS A 153 121.316 -8.745 4.286 1.00 0.00 H +ATOM 1994 HB3 HIS A 153 121.139 -7.689 3.153 1.00 0.00 H +ATOM 1995 HD1 HIS A 153 118.884 -9.275 2.986 1.00 0.00 H +ATOM 1996 HD2 HIS A 153 122.188 -10.672 1.466 1.00 0.00 H +ATOM 1997 HE1 HIS A 153 118.250 -11.055 1.568 1.00 0.00 H +ATOM 1998 HE2 HIS A 153 120.265 -11.920 0.670 1.00 0.00 H +ATOM 1999 N GLU A 154 124.480 -8.344 1.255 1.00 0.00 N +ATOM 2000 CA GLU A 154 125.100 -7.674 0.119 1.00 0.00 C +ATOM 2001 C GLU A 154 124.633 -8.234 -1.213 1.00 0.00 C +ATOM 2002 O GLU A 154 124.270 -9.409 -1.341 1.00 0.00 O +ATOM 2003 CB GLU A 154 126.621 -7.790 0.253 1.00 0.00 C +ATOM 2004 CG GLU A 154 127.105 -6.944 1.422 1.00 0.00 C +ATOM 2005 CD GLU A 154 128.528 -7.193 1.859 1.00 0.00 C +ATOM 2006 OE1 GLU A 154 129.218 -8.018 1.236 1.00 0.00 O +ATOM 2007 OE2 GLU A 154 128.955 -6.550 2.845 1.00 0.00 O +ATOM 2008 H GLU A 154 124.889 -9.054 1.516 1.00 0.00 H +ATOM 2009 HA GLU A 154 124.832 -6.742 0.129 1.00 0.00 H +ATOM 2010 HB2 GLU A 154 126.872 -8.717 0.389 1.00 0.00 H +ATOM 2011 HB3 GLU A 154 127.049 -7.498 -0.567 1.00 0.00 H +ATOM 2012 HG2 GLU A 154 127.016 -6.008 1.183 1.00 0.00 H +ATOM 2013 HG3 GLU A 154 126.519 -7.100 2.179 1.00 0.00 H +ATOM 2014 N MET A 155 124.654 -7.370 -2.221 1.00 0.00 N +ATOM 2015 CA MET A 155 124.485 -7.850 -3.577 1.00 0.00 C +ATOM 2016 C MET A 155 125.502 -8.952 -3.840 1.00 0.00 C +ATOM 2017 O MET A 155 126.680 -8.841 -3.485 1.00 0.00 O +ATOM 2018 CB MET A 155 124.643 -6.671 -4.548 1.00 0.00 C +ATOM 2019 CG MET A 155 123.486 -5.697 -4.411 1.00 0.00 C +ATOM 2020 SD MET A 155 121.984 -6.235 -5.222 1.00 0.00 S +ATOM 2021 CE MET A 155 122.386 -5.892 -6.941 1.00 0.00 C +ATOM 2022 H MET A 155 124.763 -6.521 -2.141 1.00 0.00 H +ATOM 2023 HA MET A 155 123.600 -8.224 -3.708 1.00 0.00 H +ATOM 2024 HB2 MET A 155 125.479 -6.212 -4.372 1.00 0.00 H +ATOM 2025 HB3 MET A 155 124.687 -7.001 -5.459 1.00 0.00 H +ATOM 2026 HG2 MET A 155 123.302 -5.558 -3.469 1.00 0.00 H +ATOM 2027 HG3 MET A 155 123.752 -4.839 -4.778 1.00 0.00 H +ATOM 2028 HE1 MET A 155 121.638 -6.144 -7.505 1.00 0.00 H +ATOM 2029 HE2 MET A 155 122.567 -4.945 -7.048 1.00 0.00 H +ATOM 2030 HE3 MET A 155 123.170 -6.402 -7.198 1.00 0.00 H +ATOM 2031 N GLY A 156 125.045 -9.999 -4.512 1.00 0.00 N +ATOM 2032 CA GLY A 156 125.858 -11.167 -4.743 1.00 0.00 C +ATOM 2033 C GLY A 156 125.723 -12.251 -3.697 1.00 0.00 C +ATOM 2034 O GLY A 156 126.314 -13.326 -3.875 1.00 0.00 O +ATOM 2035 H GLY A 156 124.253 -10.047 -4.845 1.00 0.00 H +ATOM 2036 HA2 GLY A 156 125.628 -11.540 -5.608 1.00 0.00 H +ATOM 2037 HA3 GLY A 156 126.788 -10.894 -4.790 1.00 0.00 H +ATOM 2038 N ALA A 157 124.990 -11.989 -2.607 1.00 0.00 N +ATOM 2039 CA ALA A 157 124.781 -12.941 -1.500 1.00 0.00 C +ATOM 2040 C ALA A 157 123.297 -12.954 -1.127 1.00 0.00 C +ATOM 2041 O ALA A 157 122.888 -12.673 -0.005 1.00 0.00 O +ATOM 2042 CB ALA A 157 125.641 -12.579 -0.287 1.00 0.00 C +ATOM 2043 H ALA A 157 124.591 -11.237 -2.486 1.00 0.00 H +ATOM 2044 HA ALA A 157 125.051 -13.827 -1.790 1.00 0.00 H +ATOM 2045 HB1 ALA A 157 125.484 -13.220 0.424 1.00 0.00 H +ATOM 2046 HB2 ALA A 157 126.578 -12.597 -0.537 1.00 0.00 H +ATOM 2047 HB3 ALA A 157 125.407 -11.690 0.022 1.00 0.00 H +ATOM 2048 N ALA A 158 122.453 -13.287 -2.104 1.00 0.00 N +ATOM 2049 CA ALA A 158 121.015 -13.194 -1.896 1.00 0.00 C +ATOM 2050 C ALA A 158 120.532 -14.204 -0.854 1.00 0.00 C +ATOM 2051 O ALA A 158 119.907 -13.825 0.137 1.00 0.00 O +ATOM 2052 CB ALA A 158 120.284 -13.372 -3.224 1.00 0.00 C +ATOM 2053 H ALA A 158 122.691 -13.565 -2.882 1.00 0.00 H +ATOM 2054 HA ALA A 158 120.813 -12.312 -1.548 1.00 0.00 H +ATOM 2055 HB1 ALA A 158 119.327 -13.309 -3.078 1.00 0.00 H +ATOM 2056 HB2 ALA A 158 120.563 -12.679 -3.842 1.00 0.00 H +ATOM 2057 HB3 ALA A 158 120.497 -14.242 -3.597 1.00 0.00 H +ATOM 2058 N TYR A 159 120.805 -15.509 -1.080 1.00 0.00 N +ATOM 2059 CA TYR A 159 120.290 -16.548 -0.194 1.00 0.00 C +ATOM 2060 C TYR A 159 121.361 -17.507 0.289 1.00 0.00 C +ATOM 2061 O TYR A 159 121.032 -18.449 1.038 1.00 0.00 O +ATOM 2062 CB TYR A 159 119.176 -17.394 -0.864 1.00 0.00 C +ATOM 2063 CG TYR A 159 118.168 -16.488 -1.558 1.00 0.00 C +ATOM 2064 CD1 TYR A 159 118.212 -16.244 -2.927 1.00 0.00 C +ATOM 2065 CD2 TYR A 159 117.223 -15.790 -0.826 1.00 0.00 C +ATOM 2066 CE1 TYR A 159 117.330 -15.364 -3.523 1.00 0.00 C +ATOM 2067 CE2 TYR A 159 116.338 -14.919 -1.427 1.00 0.00 C +ATOM 2068 CZ TYR A 159 116.388 -14.721 -2.782 1.00 0.00 C +ATOM 2069 OH TYR A 159 115.550 -13.823 -3.389 1.00 0.00 O +ATOM 2070 H TYR A 159 121.281 -15.798 -1.735 1.00 0.00 H +ATOM 2071 HA TYR A 159 119.932 -16.059 0.563 1.00 0.00 H +ATOM 2072 HB2 TYR A 159 119.568 -18.005 -1.508 1.00 0.00 H +ATOM 2073 HB3 TYR A 159 118.727 -17.936 -0.196 1.00 0.00 H +ATOM 2074 HD1 TYR A 159 118.846 -16.681 -3.449 1.00 0.00 H +ATOM 2075 HD2 TYR A 159 117.184 -15.911 0.095 1.00 0.00 H +ATOM 2076 HE1 TYR A 159 117.381 -15.210 -4.439 1.00 0.00 H +ATOM 2077 HE2 TYR A 159 115.708 -14.467 -0.913 1.00 0.00 H +ATOM 2078 HH TYR A 159 115.303 -13.247 -2.829 1.00 0.00 H +ATOM 2079 N GLY A 160 122.617 -17.284 -0.108 1.00 0.00 N +ATOM 2080 CA GLY A 160 123.673 -18.198 0.234 1.00 0.00 C +ATOM 2081 C GLY A 160 124.505 -17.754 1.409 1.00 0.00 C +ATOM 2082 O GLY A 160 124.053 -17.018 2.298 1.00 0.00 O +ATOM 2083 H GLY A 160 122.865 -16.606 -0.575 1.00 0.00 H +ATOM 2084 HA2 GLY A 160 123.287 -19.066 0.431 1.00 0.00 H +ATOM 2085 HA3 GLY A 160 124.252 -18.313 -0.536 1.00 0.00 H +ATOM 2086 N PRO A 161 125.746 -18.232 1.450 1.00 0.00 N +ATOM 2087 CA PRO A 161 126.670 -17.789 2.496 1.00 0.00 C +ATOM 2088 C PRO A 161 126.670 -16.272 2.635 1.00 0.00 C +ATOM 2089 O PRO A 161 126.600 -15.524 1.650 1.00 0.00 O +ATOM 2090 CB PRO A 161 128.024 -18.358 2.042 1.00 0.00 C +ATOM 2091 CG PRO A 161 127.634 -19.592 1.292 1.00 0.00 C +ATOM 2092 CD PRO A 161 126.378 -19.209 0.532 1.00 0.00 C +ATOM 2093 HA PRO A 161 126.429 -18.101 3.382 1.00 0.00 H +ATOM 2094 HB2 PRO A 161 128.506 -17.732 1.479 1.00 0.00 H +ATOM 2095 HB3 PRO A 161 128.599 -18.562 2.796 1.00 0.00 H +ATOM 2096 HG2 PRO A 161 128.339 -19.873 0.687 1.00 0.00 H +ATOM 2097 HG3 PRO A 161 127.467 -20.332 1.896 1.00 0.00 H +ATOM 2098 HD2 PRO A 161 126.582 -18.816 -0.331 1.00 0.00 H +ATOM 2099 HD3 PRO A 161 125.806 -19.975 0.367 1.00 0.00 H +ATOM 2100 N ARG A 162 126.707 -15.843 3.897 1.00 0.00 N +ATOM 2101 CA ARG A 162 126.817 -14.442 4.323 1.00 0.00 C +ATOM 2102 C ARG A 162 125.467 -13.730 4.287 1.00 0.00 C +ATOM 2103 O ARG A 162 125.388 -12.547 4.669 1.00 0.00 O +ATOM 2104 CB ARG A 162 127.891 -13.639 3.568 1.00 0.00 C +ATOM 2105 CG ARG A 162 129.266 -14.272 3.682 1.00 0.00 C +ATOM 2106 CD ARG A 162 130.351 -13.452 3.019 1.00 0.00 C +ATOM 2107 NE ARG A 162 130.536 -12.161 3.672 1.00 0.00 N +ATOM 2108 CZ ARG A 162 131.401 -11.924 4.653 1.00 0.00 C +ATOM 2109 NH1 ARG A 162 132.176 -12.893 5.116 1.00 0.00 N +ATOM 2110 NH2 ARG A 162 131.487 -10.709 5.180 1.00 0.00 N +ATOM 2111 H ARG A 162 126.667 -16.387 4.562 1.00 0.00 H +ATOM 2112 HA ARG A 162 127.116 -14.481 5.245 1.00 0.00 H +ATOM 2113 HB2 ARG A 162 127.644 -13.572 2.632 1.00 0.00 H +ATOM 2114 HB3 ARG A 162 127.923 -12.735 3.919 1.00 0.00 H +ATOM 2115 HG2 ARG A 162 129.485 -14.391 4.619 1.00 0.00 H +ATOM 2116 HG3 ARG A 162 129.244 -15.155 3.281 1.00 0.00 H +ATOM 2117 HD2 ARG A 162 131.186 -13.946 3.038 1.00 0.00 H +ATOM 2118 HD3 ARG A 162 130.125 -13.312 2.086 1.00 0.00 H +ATOM 2119 HE ARG A 162 130.050 -11.505 3.403 1.00 0.00 H +ATOM 2120 HH11 ARG A 162 132.122 -13.684 4.782 1.00 0.00 H +ATOM 2121 HH12 ARG A 162 132.733 -12.732 5.751 1.00 0.00 H +ATOM 2122 HH21 ARG A 162 130.984 -10.076 4.887 1.00 0.00 H +ATOM 2123 HH22 ARG A 162 132.046 -10.554 5.815 1.00 0.00 H +ATOM 2124 N SER A 163 124.396 -14.411 3.886 1.00 0.00 N +ATOM 2125 CA SER A 163 123.083 -13.793 3.845 1.00 0.00 C +ATOM 2126 C SER A 163 122.350 -14.016 5.155 1.00 0.00 C +ATOM 2127 O SER A 163 122.763 -14.818 5.999 1.00 0.00 O +ATOM 2128 CB SER A 163 122.262 -14.388 2.719 1.00 0.00 C +ATOM 2129 OG SER A 163 121.867 -15.704 3.057 1.00 0.00 O +ATOM 2130 H SER A 163 124.413 -15.233 3.634 1.00 0.00 H +ATOM 2131 HA SER A 163 123.202 -12.841 3.699 1.00 0.00 H +ATOM 2132 HB2 SER A 163 121.480 -13.839 2.553 1.00 0.00 H +ATOM 2133 HB3 SER A 163 122.781 -14.398 1.899 1.00 0.00 H +ATOM 2134 HG SER A 163 121.292 -15.974 2.507 1.00 0.00 H +ATOM 2135 N PRO A 164 121.208 -13.349 5.344 1.00 0.00 N +ATOM 2136 CA PRO A 164 120.369 -13.648 6.518 1.00 0.00 C +ATOM 2137 C PRO A 164 119.954 -15.091 6.589 1.00 0.00 C +ATOM 2138 O PRO A 164 119.817 -15.608 7.706 1.00 0.00 O +ATOM 2139 CB PRO A 164 119.166 -12.713 6.351 1.00 0.00 C +ATOM 2140 CG PRO A 164 119.746 -11.531 5.615 1.00 0.00 C +ATOM 2141 CD PRO A 164 120.744 -12.139 4.629 1.00 0.00 C +ATOM 2142 HA PRO A 164 120.846 -13.505 7.351 1.00 0.00 H +ATOM 2143 HB2 PRO A 164 118.453 -13.134 5.846 1.00 0.00 H +ATOM 2144 HB3 PRO A 164 118.793 -12.453 7.208 1.00 0.00 H +ATOM 2145 HG2 PRO A 164 119.055 -11.030 5.153 1.00 0.00 H +ATOM 2146 HG3 PRO A 164 120.183 -10.916 6.225 1.00 0.00 H +ATOM 2147 HD2 PRO A 164 120.326 -12.359 3.782 1.00 0.00 H +ATOM 2148 HD3 PRO A 164 121.475 -11.532 4.435 1.00 0.00 H +ATOM 2149 N ILE A 165 119.735 -15.760 5.462 1.00 0.00 N +ATOM 2150 CA ILE A 165 119.394 -17.174 5.521 1.00 0.00 C +ATOM 2151 C ILE A 165 120.533 -17.979 6.116 1.00 0.00 C +ATOM 2152 O ILE A 165 120.299 -18.910 6.890 1.00 0.00 O +ATOM 2153 CB ILE A 165 119.067 -17.699 4.124 1.00 0.00 C +ATOM 2154 CG1 ILE A 165 117.842 -17.016 3.544 1.00 0.00 C +ATOM 2155 CG2 ILE A 165 118.906 -19.224 4.103 1.00 0.00 C +ATOM 2156 CD1 ILE A 165 116.603 -17.343 4.193 1.00 0.00 C +ATOM 2157 H ILE A 165 119.777 -15.423 4.672 1.00 0.00 H +ATOM 2158 HA ILE A 165 118.614 -17.272 6.090 1.00 0.00 H +ATOM 2159 HB ILE A 165 119.826 -17.481 3.560 1.00 0.00 H +ATOM 2160 HG12 ILE A 165 117.972 -16.056 3.589 1.00 0.00 H +ATOM 2161 HG13 ILE A 165 117.772 -17.250 2.605 1.00 0.00 H +ATOM 2162 HG21 ILE A 165 118.700 -19.515 3.201 1.00 0.00 H +ATOM 2163 HG22 ILE A 165 119.731 -19.641 4.396 1.00 0.00 H +ATOM 2164 HG23 ILE A 165 118.185 -19.482 4.698 1.00 0.00 H +ATOM 2165 HD11 ILE A 165 115.876 -16.866 3.762 1.00 0.00 H +ATOM 2166 HD12 ILE A 165 116.446 -18.298 4.129 1.00 0.00 H +ATOM 2167 HD13 ILE A 165 116.649 -17.086 5.127 1.00 0.00 H +ATOM 2168 N ALA A 166 121.772 -17.685 5.727 1.00 0.00 N +ATOM 2169 CA ALA A 166 122.908 -18.378 6.331 1.00 0.00 C +ATOM 2170 C ALA A 166 122.905 -18.236 7.855 1.00 0.00 C +ATOM 2171 O ALA A 166 123.136 -19.210 8.572 1.00 0.00 O +ATOM 2172 CB ALA A 166 124.214 -17.839 5.763 1.00 0.00 C +ATOM 2173 H ALA A 166 121.974 -17.101 5.129 1.00 0.00 H +ATOM 2174 HA ALA A 166 122.828 -19.321 6.117 1.00 0.00 H +ATOM 2175 HB1 ALA A 166 124.961 -18.305 6.170 1.00 0.00 H +ATOM 2176 HB2 ALA A 166 124.231 -17.978 4.803 1.00 0.00 H +ATOM 2177 HB3 ALA A 166 124.283 -16.890 5.954 1.00 0.00 H +ATOM 2178 N ARG A 167 122.651 -17.041 8.377 1.00 0.00 N +ATOM 2179 CA ARG A 167 122.658 -16.879 9.836 1.00 0.00 C +ATOM 2180 C ARG A 167 121.454 -17.565 10.482 1.00 0.00 C +ATOM 2181 O ARG A 167 121.558 -18.134 11.583 1.00 0.00 O +ATOM 2182 CB ARG A 167 122.764 -15.386 10.168 1.00 0.00 C +ATOM 2183 CG ARG A 167 124.146 -14.844 9.816 1.00 0.00 C +ATOM 2184 CD ARG A 167 124.313 -13.370 10.236 1.00 0.00 C +ATOM 2185 NE ARG A 167 123.493 -12.455 9.442 1.00 0.00 N +ATOM 2186 CZ ARG A 167 123.764 -12.101 8.187 1.00 0.00 C +ATOM 2187 NH1 ARG A 167 124.873 -12.526 7.573 1.00 0.00 N +ATOM 2188 NH2 ARG A 167 122.939 -11.288 7.551 1.00 0.00 N +ATOM 2189 H ARG A 167 122.477 -16.330 7.926 1.00 0.00 H +ATOM 2190 HA ARG A 167 123.432 -17.323 10.216 1.00 0.00 H +ATOM 2191 HB2 ARG A 167 122.086 -14.894 9.679 1.00 0.00 H +ATOM 2192 HB3 ARG A 167 122.590 -15.248 11.112 1.00 0.00 H +ATOM 2193 HG2 ARG A 167 124.824 -15.383 10.252 1.00 0.00 H +ATOM 2194 HG3 ARG A 167 124.291 -14.925 8.860 1.00 0.00 H +ATOM 2195 HD2 ARG A 167 124.079 -13.277 11.173 1.00 0.00 H +ATOM 2196 HD3 ARG A 167 125.246 -13.118 10.151 1.00 0.00 H +ATOM 2197 HE ARG A 167 122.790 -12.124 9.810 1.00 0.00 H +ATOM 2198 HH11 ARG A 167 125.426 -13.037 7.989 1.00 0.00 H +ATOM 2199 HH12 ARG A 167 125.034 -12.288 6.762 1.00 0.00 H +ATOM 2200 HH21 ARG A 167 122.235 -10.993 7.948 1.00 0.00 H +ATOM 2201 HH22 ARG A 167 123.106 -11.054 6.740 1.00 0.00 H +ATOM 2202 N PHE A 168 120.301 -17.524 9.823 1.00 0.00 N +ATOM 2203 CA PHE A 168 119.107 -18.228 10.288 1.00 0.00 C +ATOM 2204 C PHE A 168 119.391 -19.722 10.457 1.00 0.00 C +ATOM 2205 O PHE A 168 118.980 -20.340 11.451 1.00 0.00 O +ATOM 2206 CB PHE A 168 117.993 -17.960 9.254 1.00 0.00 C +ATOM 2207 CG PHE A 168 116.754 -18.820 9.391 1.00 0.00 C +ATOM 2208 CD1 PHE A 168 115.826 -18.598 10.370 1.00 0.00 C +ATOM 2209 CD2 PHE A 168 116.506 -19.819 8.476 1.00 0.00 C +ATOM 2210 CE1 PHE A 168 114.680 -19.394 10.463 1.00 0.00 C +ATOM 2211 CE2 PHE A 168 115.354 -20.602 8.561 1.00 0.00 C +ATOM 2212 CZ PHE A 168 114.446 -20.386 9.563 1.00 0.00 C +ATOM 2213 H PHE A 168 120.187 -17.086 9.091 1.00 0.00 H +ATOM 2214 HA PHE A 168 118.828 -17.909 11.160 1.00 0.00 H +ATOM 2215 HB2 PHE A 168 117.730 -17.029 9.320 1.00 0.00 H +ATOM 2216 HB3 PHE A 168 118.360 -18.089 8.366 1.00 0.00 H +ATOM 2217 HD1 PHE A 168 115.958 -17.910 10.981 1.00 0.00 H +ATOM 2218 HD2 PHE A 168 117.116 -19.974 7.791 1.00 0.00 H +ATOM 2219 HE1 PHE A 168 114.070 -19.243 11.149 1.00 0.00 H +ATOM 2220 HE2 PHE A 168 115.202 -21.273 7.935 1.00 0.00 H +ATOM 2221 HZ PHE A 168 113.680 -20.910 9.627 1.00 0.00 H +ATOM 2222 N LEU A 169 120.152 -20.289 9.516 1.00 0.00 N +ATOM 2223 CA LEU A 169 120.463 -21.700 9.581 1.00 0.00 C +ATOM 2224 C LEU A 169 121.428 -22.005 10.706 1.00 0.00 C +ATOM 2225 O LEU A 169 121.444 -23.144 11.185 1.00 0.00 O +ATOM 2226 CB LEU A 169 121.054 -22.155 8.256 1.00 0.00 C +ATOM 2227 CG LEU A 169 120.087 -22.137 7.076 1.00 0.00 C +ATOM 2228 CD1 LEU A 169 120.861 -22.331 5.773 1.00 0.00 C +ATOM 2229 CD2 LEU A 169 118.987 -23.115 7.222 1.00 0.00 C +ATOM 2230 H LEU A 169 120.490 -19.872 8.844 1.00 0.00 H +ATOM 2231 HA LEU A 169 119.640 -22.182 9.756 1.00 0.00 H +ATOM 2232 HB2 LEU A 169 121.812 -21.588 8.044 1.00 0.00 H +ATOM 2233 HB3 LEU A 169 121.396 -23.057 8.363 1.00 0.00 H +ATOM 2234 HG LEU A 169 119.656 -21.268 7.055 1.00 0.00 H +ATOM 2235 HD11 LEU A 169 120.244 -22.319 5.025 1.00 0.00 H +ATOM 2236 HD12 LEU A 169 121.507 -21.615 5.670 1.00 0.00 H +ATOM 2237 HD13 LEU A 169 121.325 -23.183 5.796 1.00 0.00 H +ATOM 2238 HD21 LEU A 169 118.403 -23.063 6.449 1.00 0.00 H +ATOM 2239 HD22 LEU A 169 119.356 -24.010 7.289 1.00 0.00 H +ATOM 2240 HD23 LEU A 169 118.479 -22.914 8.024 1.00 0.00 H +ATOM 2241 N ALA A 170 122.254 -21.036 11.118 1.00 0.00 N +ATOM 2242 CA ALA A 170 123.148 -21.210 12.260 1.00 0.00 C +ATOM 2243 C ALA A 170 122.479 -20.889 13.583 1.00 0.00 C +ATOM 2244 O ALA A 170 123.107 -21.054 14.634 1.00 0.00 O +ATOM 2245 CB ALA A 170 124.392 -20.345 12.061 1.00 0.00 C +ATOM 2246 H ALA A 170 122.309 -20.264 10.742 1.00 0.00 H +ATOM 2247 HA ALA A 170 123.398 -22.146 12.302 1.00 0.00 H +ATOM 2248 HB1 ALA A 170 124.989 -20.457 12.817 1.00 0.00 H +ATOM 2249 HB2 ALA A 170 124.847 -20.614 11.248 1.00 0.00 H +ATOM 2250 HB3 ALA A 170 124.131 -19.413 11.991 1.00 0.00 H +ATOM 2251 N HIS A 171 121.238 -20.416 13.551 1.00 0.00 N +ATOM 2252 CA HIS A 171 120.541 -19.911 14.723 1.00 0.00 C +ATOM 2253 C HIS A 171 119.338 -20.785 15.061 1.00 0.00 C +ATOM 2254 O HIS A 171 118.318 -20.301 15.556 1.00 0.00 O +ATOM 2255 CB HIS A 171 120.128 -18.467 14.450 1.00 0.00 C +ATOM 2256 CG HIS A 171 119.807 -17.657 15.666 1.00 0.00 C +ATOM 2257 ND1 HIS A 171 120.493 -17.775 16.853 1.00 0.00 N +ATOM 2258 CD2 HIS A 171 118.889 -16.680 15.857 1.00 0.00 C +ATOM 2259 CE1 HIS A 171 120.002 -16.912 17.728 1.00 0.00 C +ATOM 2260 NE2 HIS A 171 119.033 -16.231 17.148 1.00 0.00 N +ATOM 2261 H HIS A 171 120.769 -20.380 12.831 1.00 0.00 H +ATOM 2262 HA HIS A 171 121.128 -19.937 15.495 1.00 0.00 H +ATOM 2263 HB2 HIS A 171 120.844 -18.027 13.965 1.00 0.00 H +ATOM 2264 HB3 HIS A 171 119.352 -18.472 13.868 1.00 0.00 H +ATOM 2265 HD1 HIS A 171 121.139 -18.323 17.003 1.00 0.00 H +ATOM 2266 HD2 HIS A 171 118.275 -16.370 15.231 1.00 0.00 H +ATOM 2267 HE1 HIS A 171 120.292 -16.804 18.605 1.00 0.00 H +ATOM 2268 HE2 HIS A 171 118.568 -15.609 17.517 1.00 0.00 H +ATOM 2269 N ALA A 172 119.470 -22.094 14.855 1.00 0.00 N +ATOM 2270 CA ALA A 172 118.425 -23.041 15.247 1.00 0.00 C +ATOM 2271 C ALA A 172 117.100 -22.747 14.543 1.00 0.00 C +ATOM 2272 O ALA A 172 116.033 -22.979 15.084 1.00 0.00 O +ATOM 2273 CB ALA A 172 118.243 -23.123 16.772 1.00 0.00 C +ATOM 2274 H ALA A 172 120.159 -22.456 14.489 1.00 0.00 H +ATOM 2275 HA ALA A 172 118.726 -23.915 14.954 1.00 0.00 H +ATOM 2276 HB1 ALA A 172 117.543 -23.761 16.981 1.00 0.00 H +ATOM 2277 HB2 ALA A 172 119.074 -23.410 17.182 1.00 0.00 H +ATOM 2278 HB3 ALA A 172 117.998 -22.250 17.116 1.00 0.00 H +ATOM 2279 N GLY A 173 117.173 -22.240 13.317 1.00 0.00 N +ATOM 2280 CA GLY A 173 115.978 -21.798 12.617 1.00 0.00 C +ATOM 2281 C GLY A 173 114.978 -22.920 12.381 1.00 0.00 C +ATOM 2282 O GLY A 173 115.338 -24.067 12.072 1.00 0.00 O +ATOM 2283 H GLY A 173 117.905 -22.144 12.875 1.00 0.00 H +ATOM 2284 HA2 GLY A 173 115.551 -21.094 13.129 1.00 0.00 H +ATOM 2285 HA3 GLY A 173 116.233 -21.414 11.764 1.00 0.00 H +ATOM 2286 N LYS A 174 113.704 -22.559 12.509 1.00 0.00 N +ATOM 2287 CA LYS A 174 112.571 -23.415 12.181 1.00 0.00 C +ATOM 2288 C LYS A 174 111.802 -22.731 11.052 1.00 0.00 C +ATOM 2289 O LYS A 174 111.547 -21.522 11.112 1.00 0.00 O +ATOM 2290 CB LYS A 174 111.640 -23.671 13.357 1.00 0.00 C +ATOM 2291 CG LYS A 174 112.341 -24.314 14.528 1.00 0.00 C +ATOM 2292 CD LYS A 174 111.312 -24.582 15.645 1.00 0.00 C +ATOM 2293 CE LYS A 174 111.928 -25.142 16.917 1.00 0.00 C +ATOM 2294 NZ LYS A 174 110.891 -25.511 17.944 1.00 0.00 N +ATOM 2295 H LYS A 174 113.469 -21.784 12.799 1.00 0.00 H +ATOM 2296 HA LYS A 174 112.910 -24.286 11.921 1.00 0.00 H +ATOM 2297 HB2 LYS A 174 111.247 -22.831 13.642 1.00 0.00 H +ATOM 2298 HB3 LYS A 174 110.911 -24.242 13.069 1.00 0.00 H +ATOM 2299 HG2 LYS A 174 112.760 -25.144 14.253 1.00 0.00 H +ATOM 2300 HG3 LYS A 174 113.047 -23.735 14.855 1.00 0.00 H +ATOM 2301 HD2 LYS A 174 110.851 -23.755 15.855 1.00 0.00 H +ATOM 2302 HD3 LYS A 174 110.644 -25.204 15.317 1.00 0.00 H +ATOM 2303 HE2 LYS A 174 112.457 -25.926 16.699 1.00 0.00 H +ATOM 2304 HE3 LYS A 174 112.535 -24.486 17.295 1.00 0.00 H +ATOM 2305 HZ1 LYS A 174 111.146 -26.249 18.371 1.00 0.00 H +ATOM 2306 HZ2 LYS A 174 110.802 -24.846 18.529 1.00 0.00 H +ATOM 2307 HZ3 LYS A 174 110.111 -25.657 17.540 1.00 0.00 H +ATOM 2308 N ILE A 175 111.352 -23.522 10.071 1.00 0.00 N +ATOM 2309 CA ILE A 175 110.533 -23.027 8.969 1.00 0.00 C +ATOM 2310 C ILE A 175 109.089 -23.388 9.257 1.00 0.00 C +ATOM 2311 O ILE A 175 108.759 -24.567 9.434 1.00 0.00 O +ATOM 2312 CB ILE A 175 111.009 -23.604 7.629 1.00 0.00 C +ATOM 2313 CG1 ILE A 175 112.448 -23.130 7.358 1.00 0.00 C +ATOM 2314 CG2 ILE A 175 110.080 -23.167 6.520 1.00 0.00 C +ATOM 2315 CD1 ILE A 175 113.231 -24.023 6.393 1.00 0.00 C +ATOM 2316 H ILE A 175 111.517 -24.365 10.030 1.00 0.00 H +ATOM 2317 HA ILE A 175 110.615 -22.063 8.896 1.00 0.00 H +ATOM 2318 HB ILE A 175 110.999 -24.573 7.666 1.00 0.00 H +ATOM 2319 HG12 ILE A 175 112.419 -22.230 6.998 1.00 0.00 H +ATOM 2320 HG13 ILE A 175 112.927 -23.084 8.200 1.00 0.00 H +ATOM 2321 HG21 ILE A 175 110.387 -23.535 5.677 1.00 0.00 H +ATOM 2322 HG22 ILE A 175 109.183 -23.486 6.704 1.00 0.00 H +ATOM 2323 HG23 ILE A 175 110.073 -22.199 6.466 1.00 0.00 H +ATOM 2324 HD11 ILE A 175 114.124 -23.664 6.271 1.00 0.00 H +ATOM 2325 HD12 ILE A 175 113.291 -24.920 6.758 1.00 0.00 H +ATOM 2326 HD13 ILE A 175 112.775 -24.053 5.537 1.00 0.00 H +ATOM 2327 N LEU A 176 108.239 -22.367 9.355 1.00 0.00 N +ATOM 2328 CA LEU A 176 106.843 -22.548 9.730 1.00 0.00 C +ATOM 2329 C LEU A 176 106.011 -22.365 8.473 1.00 0.00 C +ATOM 2330 O LEU A 176 105.794 -21.247 8.011 1.00 0.00 O +ATOM 2331 CB LEU A 176 106.479 -21.541 10.811 1.00 0.00 C +ATOM 2332 CG LEU A 176 105.009 -21.411 11.161 1.00 0.00 C +ATOM 2333 CD1 LEU A 176 104.403 -22.720 11.611 1.00 0.00 C +ATOM 2334 CD2 LEU A 176 104.866 -20.354 12.283 1.00 0.00 C +ATOM 2335 H LEU A 176 108.459 -21.549 9.205 1.00 0.00 H +ATOM 2336 HA LEU A 176 106.676 -23.431 10.095 1.00 0.00 H +ATOM 2337 HB2 LEU A 176 106.962 -21.777 11.618 1.00 0.00 H +ATOM 2338 HB3 LEU A 176 106.801 -20.669 10.533 1.00 0.00 H +ATOM 2339 HG LEU A 176 104.529 -21.140 10.363 1.00 0.00 H +ATOM 2340 HD11 LEU A 176 103.466 -22.587 11.823 1.00 0.00 H +ATOM 2341 HD12 LEU A 176 104.484 -23.375 10.900 1.00 0.00 H +ATOM 2342 HD13 LEU A 176 104.870 -23.039 12.399 1.00 0.00 H +ATOM 2343 HD21 LEU A 176 103.930 -20.258 12.520 1.00 0.00 H +ATOM 2344 HD22 LEU A 176 105.369 -20.639 13.062 1.00 0.00 H +ATOM 2345 HD23 LEU A 176 105.209 -19.502 11.971 1.00 0.00 H +ATOM 2346 N SER A 177 105.546 -23.468 7.925 1.00 0.00 N +ATOM 2347 CA SER A 177 104.795 -23.447 6.683 1.00 0.00 C +ATOM 2348 C SER A 177 103.327 -23.543 7.053 1.00 0.00 C +ATOM 2349 O SER A 177 102.896 -24.557 7.612 1.00 0.00 O +ATOM 2350 CB SER A 177 105.127 -24.650 5.807 1.00 0.00 C +ATOM 2351 OG SER A 177 104.236 -24.701 4.683 1.00 0.00 O +ATOM 2352 H SER A 177 105.655 -24.253 8.260 1.00 0.00 H +ATOM 2353 HA SER A 177 105.012 -22.638 6.193 1.00 0.00 H +ATOM 2354 HB2 SER A 177 106.045 -24.592 5.499 1.00 0.00 H +ATOM 2355 HB3 SER A 177 105.053 -25.467 6.325 1.00 0.00 H +ATOM 2356 HG SER A 177 104.369 -25.409 4.251 1.00 0.00 H +ATOM 2357 N ILE A 178 102.574 -22.490 6.769 1.00 0.00 N +ATOM 2358 CA ILE A 178 101.168 -22.392 7.149 1.00 0.00 C +ATOM 2359 C ILE A 178 100.348 -22.398 5.859 1.00 0.00 C +ATOM 2360 O ILE A 178 100.102 -21.344 5.253 1.00 0.00 O +ATOM 2361 CB ILE A 178 100.918 -21.139 8.006 1.00 0.00 C +ATOM 2362 CG1 ILE A 178 101.673 -21.266 9.326 1.00 0.00 C +ATOM 2363 CG2 ILE A 178 99.430 -20.966 8.233 1.00 0.00 C +ATOM 2364 CD1 ILE A 178 101.726 -19.952 10.086 1.00 0.00 C +ATOM 2365 H ILE A 178 102.867 -21.802 6.345 1.00 0.00 H +ATOM 2366 HA ILE A 178 100.901 -23.143 7.702 1.00 0.00 H +ATOM 2367 HB ILE A 178 101.245 -20.350 7.545 1.00 0.00 H +ATOM 2368 HG12 ILE A 178 101.245 -21.940 9.878 1.00 0.00 H +ATOM 2369 HG13 ILE A 178 102.576 -21.574 9.152 1.00 0.00 H +ATOM 2370 HG21 ILE A 178 99.275 -20.176 8.773 1.00 0.00 H +ATOM 2371 HG22 ILE A 178 98.982 -20.866 7.379 1.00 0.00 H +ATOM 2372 HG23 ILE A 178 99.080 -21.745 8.692 1.00 0.00 H +ATOM 2373 HD11 ILE A 178 102.213 -20.077 10.916 1.00 0.00 H +ATOM 2374 HD12 ILE A 178 102.175 -19.283 9.546 1.00 0.00 H +ATOM 2375 HD13 ILE A 178 100.824 -19.655 10.283 1.00 0.00 H +ATOM 2376 N GLY A 179 99.943 -23.595 5.426 1.00 0.00 N +ATOM 2377 CA GLY A 179 99.209 -23.762 4.190 1.00 0.00 C +ATOM 2378 C GLY A 179 100.014 -23.548 2.933 1.00 0.00 C +ATOM 2379 O GLY A 179 99.435 -23.486 1.846 1.00 0.00 O +ATOM 2380 H GLY A 179 100.091 -24.329 5.848 1.00 0.00 H +ATOM 2381 HA2 GLY A 179 98.836 -24.657 4.170 1.00 0.00 H +ATOM 2382 HA3 GLY A 179 98.462 -23.144 4.188 1.00 0.00 H +ATOM 2383 N ALA A 180 101.320 -23.385 3.051 1.00 0.00 N +ATOM 2384 CA ALA A 180 102.176 -23.159 1.900 1.00 0.00 C +ATOM 2385 C ALA A 180 102.702 -24.471 1.350 1.00 0.00 C +ATOM 2386 O ALA A 180 102.818 -25.470 2.059 1.00 0.00 O +ATOM 2387 CB ALA A 180 103.345 -22.278 2.321 1.00 0.00 C +ATOM 2388 H ALA A 180 101.737 -23.402 3.803 1.00 0.00 H +ATOM 2389 HA ALA A 180 101.659 -22.723 1.204 1.00 0.00 H +ATOM 2390 HB1 ALA A 180 103.923 -22.121 1.558 1.00 0.00 H +ATOM 2391 HB2 ALA A 180 103.009 -21.430 2.651 1.00 0.00 H +ATOM 2392 HB3 ALA A 180 103.848 -22.721 3.022 1.00 0.00 H +ATOM 2393 N GLY A 181 102.997 -24.465 0.049 1.00 0.00 N +ATOM 2394 CA GLY A 181 103.483 -25.660 -0.622 1.00 0.00 C +ATOM 2395 C GLY A 181 104.976 -25.856 -0.469 1.00 0.00 C +ATOM 2396 O GLY A 181 105.718 -24.982 0.017 1.00 0.00 O +ATOM 2397 H GLY A 181 102.921 -23.776 -0.459 1.00 0.00 H +ATOM 2398 HA2 GLY A 181 103.022 -26.435 -0.266 1.00 0.00 H +ATOM 2399 HA3 GLY A 181 103.263 -25.608 -1.565 1.00 0.00 H +ATOM 2400 N PRO A 182 105.458 -26.999 -0.959 1.00 0.00 N +ATOM 2401 CA PRO A 182 106.889 -27.294 -0.826 1.00 0.00 C +ATOM 2402 C PRO A 182 107.753 -26.321 -1.605 1.00 0.00 C +ATOM 2403 O PRO A 182 108.915 -26.091 -1.242 1.00 0.00 O +ATOM 2404 CB PRO A 182 107.009 -28.733 -1.355 1.00 0.00 C +ATOM 2405 CG PRO A 182 105.818 -28.904 -2.257 1.00 0.00 C +ATOM 2406 CD PRO A 182 104.714 -28.117 -1.562 1.00 0.00 C +ATOM 2407 HA PRO A 182 107.204 -27.204 0.087 1.00 0.00 H +ATOM 2408 HB2 PRO A 182 107.840 -28.863 -1.839 1.00 0.00 H +ATOM 2409 HB3 PRO A 182 106.999 -29.378 -0.630 1.00 0.00 H +ATOM 2410 HG2 PRO A 182 105.994 -28.560 -3.147 1.00 0.00 H +ATOM 2411 HG3 PRO A 182 105.579 -29.839 -2.357 1.00 0.00 H +ATOM 2412 HD2 PRO A 182 104.041 -27.808 -2.188 1.00 0.00 H +ATOM 2413 HD3 PRO A 182 104.256 -28.650 -0.893 1.00 0.00 H +ATOM 2414 N ASP A 183 107.202 -25.718 -2.658 1.00 0.00 N +ATOM 2415 CA ASP A 183 107.923 -24.724 -3.433 1.00 0.00 C +ATOM 2416 C ASP A 183 108.238 -23.464 -2.649 1.00 0.00 C +ATOM 2417 O ASP A 183 109.068 -22.667 -3.097 1.00 0.00 O +ATOM 2418 CB ASP A 183 107.073 -24.319 -4.643 1.00 0.00 C +ATOM 2419 CG ASP A 183 105.756 -23.711 -4.232 1.00 0.00 C +ATOM 2420 OD1 ASP A 183 104.933 -24.465 -3.660 1.00 0.00 O +ATOM 2421 OD2 ASP A 183 105.570 -22.494 -4.428 1.00 0.00 O +ATOM 2422 H ASP A 183 106.404 -25.876 -2.938 1.00 0.00 H +ATOM 2423 HA ASP A 183 108.763 -25.133 -3.693 1.00 0.00 H +ATOM 2424 HB2 ASP A 183 107.566 -23.684 -5.185 1.00 0.00 H +ATOM 2425 HB3 ASP A 183 106.909 -25.098 -5.197 1.00 0.00 H +ATOM 2426 N ALA A 184 107.634 -23.273 -1.480 1.00 0.00 N +ATOM 2427 CA ALA A 184 107.742 -21.988 -0.809 1.00 0.00 C +ATOM 2428 C ALA A 184 108.994 -21.839 0.042 1.00 0.00 C +ATOM 2429 O ALA A 184 109.227 -20.741 0.556 1.00 0.00 O +ATOM 2430 CB ALA A 184 106.530 -21.799 0.114 1.00 0.00 C +ATOM 2431 H ALA A 184 107.166 -23.864 -1.067 1.00 0.00 H +ATOM 2432 HA ALA A 184 107.783 -21.321 -1.512 1.00 0.00 H +ATOM 2433 HB1 ALA A 184 106.597 -20.943 0.565 1.00 0.00 H +ATOM 2434 HB2 ALA A 184 105.715 -21.825 -0.412 1.00 0.00 H +ATOM 2435 HB3 ALA A 184 106.511 -22.510 0.773 1.00 0.00 H +ATOM 2436 N VAL A 185 109.776 -22.904 0.223 1.00 0.00 N +ATOM 2437 CA VAL A 185 110.843 -22.959 1.225 1.00 0.00 C +ATOM 2438 C VAL A 185 112.098 -22.217 0.745 1.00 0.00 C +ATOM 2439 O VAL A 185 113.069 -22.819 0.250 1.00 0.00 O +ATOM 2440 CB VAL A 185 111.148 -24.405 1.628 1.00 0.00 C +ATOM 2441 CG1 VAL A 185 112.183 -24.396 2.753 1.00 0.00 C +ATOM 2442 CG2 VAL A 185 109.864 -25.124 2.094 1.00 0.00 C +ATOM 2443 H VAL A 185 109.701 -23.625 -0.239 1.00 0.00 H +ATOM 2444 HA VAL A 185 110.530 -22.500 2.020 1.00 0.00 H +ATOM 2445 HB VAL A 185 111.498 -24.884 0.861 1.00 0.00 H +ATOM 2446 HG11 VAL A 185 112.383 -25.308 3.016 1.00 0.00 H +ATOM 2447 HG12 VAL A 185 112.994 -23.964 2.443 1.00 0.00 H +ATOM 2448 HG13 VAL A 185 111.829 -23.911 3.515 1.00 0.00 H +ATOM 2449 HG21 VAL A 185 110.077 -26.037 2.345 1.00 0.00 H +ATOM 2450 HG22 VAL A 185 109.491 -24.658 2.859 1.00 0.00 H +ATOM 2451 HG23 VAL A 185 109.216 -25.130 1.372 1.00 0.00 H +ATOM 2452 N THR A 186 112.091 -20.892 0.928 1.00 0.00 N +ATOM 2453 CA THR A 186 113.192 -20.032 0.515 1.00 0.00 C +ATOM 2454 C THR A 186 114.542 -20.525 1.024 1.00 0.00 C +ATOM 2455 O THR A 186 115.558 -20.364 0.346 1.00 0.00 O +ATOM 2456 CB THR A 186 112.936 -18.616 1.053 1.00 0.00 C +ATOM 2457 OG1 THR A 186 111.598 -18.208 0.727 1.00 0.00 O +ATOM 2458 CG2 THR A 186 113.928 -17.640 0.515 1.00 0.00 C +ATOM 2459 H THR A 186 111.440 -20.470 1.298 1.00 0.00 H +ATOM 2460 HA THR A 186 113.229 -20.040 -0.454 1.00 0.00 H +ATOM 2461 HB THR A 186 113.039 -18.633 2.017 1.00 0.00 H +ATOM 2462 HG1 THR A 186 111.625 -17.557 0.197 1.00 0.00 H +ATOM 2463 HG21 THR A 186 113.741 -16.758 0.872 1.00 0.00 H +ATOM 2464 HG22 THR A 186 114.822 -17.910 0.776 1.00 0.00 H +ATOM 2465 HG23 THR A 186 113.867 -17.616 -0.453 1.00 0.00 H +ATOM 2466 N ALA A 187 114.600 -21.045 2.249 1.00 0.00 N +ATOM 2467 CA ALA A 187 115.895 -21.442 2.789 1.00 0.00 C +ATOM 2468 C ALA A 187 116.623 -22.456 1.930 1.00 0.00 C +ATOM 2469 O ALA A 187 117.864 -22.497 1.955 1.00 0.00 O +ATOM 2470 CB ALA A 187 115.799 -21.961 4.212 1.00 0.00 C +ATOM 2471 H ALA A 187 113.926 -21.173 2.767 1.00 0.00 H +ATOM 2472 HA ALA A 187 116.416 -20.624 2.789 1.00 0.00 H +ATOM 2473 HB1 ALA A 187 116.682 -22.211 4.526 1.00 0.00 H +ATOM 2474 HB2 ALA A 187 115.437 -21.268 4.786 1.00 0.00 H +ATOM 2475 HB3 ALA A 187 115.216 -22.736 4.235 1.00 0.00 H +ATOM 2476 N LEU A 188 115.898 -23.238 1.128 1.00 0.00 N +ATOM 2477 CA LEU A 188 116.541 -24.207 0.255 1.00 0.00 C +ATOM 2478 C LEU A 188 117.335 -23.550 -0.866 1.00 0.00 C +ATOM 2479 O LEU A 188 118.186 -24.226 -1.454 1.00 0.00 O +ATOM 2480 CB LEU A 188 115.517 -25.218 -0.276 1.00 0.00 C +ATOM 2481 CG LEU A 188 115.249 -26.360 0.699 1.00 0.00 C +ATOM 2482 CD1 LEU A 188 114.054 -27.184 0.268 1.00 0.00 C +ATOM 2483 CD2 LEU A 188 116.454 -27.275 0.817 1.00 0.00 C +ATOM 2484 H LEU A 188 115.040 -23.220 1.078 1.00 0.00 H +ATOM 2485 HA LEU A 188 117.191 -24.692 0.787 1.00 0.00 H +ATOM 2486 HB2 LEU A 188 114.684 -24.758 -0.465 1.00 0.00 H +ATOM 2487 HB3 LEU A 188 115.836 -25.584 -1.116 1.00 0.00 H +ATOM 2488 HG LEU A 188 115.065 -25.954 1.561 1.00 0.00 H +ATOM 2489 HD11 LEU A 188 113.908 -27.901 0.905 1.00 0.00 H +ATOM 2490 HD12 LEU A 188 113.267 -26.619 0.232 1.00 0.00 H +ATOM 2491 HD13 LEU A 188 114.221 -27.561 -0.610 1.00 0.00 H +ATOM 2492 HD21 LEU A 188 116.257 -27.991 1.442 1.00 0.00 H +ATOM 2493 HD22 LEU A 188 116.660 -27.653 -0.052 1.00 0.00 H +ATOM 2494 HD23 LEU A 188 117.216 -26.767 1.137 1.00 0.00 H +ATOM 2495 N HIS A 189 117.109 -22.267 -1.181 1.00 0.00 N +ATOM 2496 CA HIS A 189 118.040 -21.562 -2.065 1.00 0.00 C +ATOM 2497 C HIS A 189 119.459 -21.531 -1.517 1.00 0.00 C +ATOM 2498 O HIS A 189 120.399 -21.393 -2.314 1.00 0.00 O +ATOM 2499 CB HIS A 189 117.514 -20.177 -2.431 1.00 0.00 C +ATOM 2500 CG HIS A 189 116.233 -20.210 -3.207 1.00 0.00 C +ATOM 2501 ND1 HIS A 189 116.097 -20.896 -4.393 1.00 0.00 N +ATOM 2502 CD2 HIS A 189 115.031 -19.629 -2.974 1.00 0.00 C +ATOM 2503 CE1 HIS A 189 114.874 -20.725 -4.864 1.00 0.00 C +ATOM 2504 NE2 HIS A 189 114.202 -19.974 -4.017 1.00 0.00 N +ATOM 2505 H HIS A 189 116.442 -21.801 -0.902 1.00 0.00 H +ATOM 2506 HA HIS A 189 118.094 -22.071 -2.889 1.00 0.00 H +ATOM 2507 HB2 HIS A 189 117.378 -19.665 -1.618 1.00 0.00 H +ATOM 2508 HB3 HIS A 189 118.187 -19.710 -2.951 1.00 0.00 H +ATOM 2509 HD1 HIS A 189 116.713 -21.364 -4.769 1.00 0.00 H +ATOM 2510 HD2 HIS A 189 114.808 -19.096 -2.245 1.00 0.00 H +ATOM 2511 HE1 HIS A 189 114.544 -21.076 -5.659 1.00 0.00 H +ATOM 2512 HE2 HIS A 189 113.379 -19.738 -4.102 1.00 0.00 H +ATOM 2513 N TYR A 190 119.643 -21.665 -0.191 1.00 0.00 N +ATOM 2514 CA TYR A 190 120.997 -21.801 0.342 1.00 0.00 C +ATOM 2515 C TYR A 190 121.640 -23.096 -0.143 1.00 0.00 C +ATOM 2516 O TYR A 190 122.829 -23.133 -0.489 1.00 0.00 O +ATOM 2517 CB TYR A 190 120.978 -21.730 1.875 1.00 0.00 C +ATOM 2518 CG TYR A 190 122.346 -21.825 2.520 1.00 0.00 C +ATOM 2519 CD1 TYR A 190 123.037 -20.695 2.929 1.00 0.00 C +ATOM 2520 CD2 TYR A 190 122.952 -23.053 2.689 1.00 0.00 C +ATOM 2521 CE1 TYR A 190 124.291 -20.795 3.498 1.00 0.00 C +ATOM 2522 CE2 TYR A 190 124.209 -23.164 3.208 1.00 0.00 C +ATOM 2523 CZ TYR A 190 124.894 -22.042 3.605 1.00 0.00 C +ATOM 2524 OH TYR A 190 126.157 -22.125 4.170 1.00 0.00 O +ATOM 2525 H TYR A 190 119.014 -21.679 0.395 1.00 0.00 H +ATOM 2526 HA TYR A 190 121.534 -21.063 0.013 1.00 0.00 H +ATOM 2527 HB2 TYR A 190 120.562 -20.896 2.145 1.00 0.00 H +ATOM 2528 HB3 TYR A 190 120.421 -22.448 2.215 1.00 0.00 H +ATOM 2529 HD1 TYR A 190 122.650 -19.857 2.818 1.00 0.00 H +ATOM 2530 HD2 TYR A 190 122.493 -23.823 2.443 1.00 0.00 H +ATOM 2531 HE1 TYR A 190 124.728 -20.034 3.807 1.00 0.00 H +ATOM 2532 HE2 TYR A 190 124.603 -24.002 3.293 1.00 0.00 H +ATOM 2533 HH TYR A 190 126.261 -22.884 4.514 1.00 0.00 H +ATOM 2534 N ALA A 191 120.868 -24.182 -0.141 1.00 0.00 N +ATOM 2535 CA ALA A 191 121.434 -25.450 -0.564 1.00 0.00 C +ATOM 2536 C ALA A 191 121.871 -25.359 -2.010 1.00 0.00 C +ATOM 2537 O ALA A 191 122.923 -25.891 -2.392 1.00 0.00 O +ATOM 2538 CB ALA A 191 120.396 -26.552 -0.435 1.00 0.00 C +ATOM 2539 H ALA A 191 120.041 -24.203 0.094 1.00 0.00 H +ATOM 2540 HA ALA A 191 122.197 -25.653 -0.000 1.00 0.00 H +ATOM 2541 HB1 ALA A 191 120.782 -27.395 -0.719 1.00 0.00 H +ATOM 2542 HB2 ALA A 191 120.112 -26.623 0.490 1.00 0.00 H +ATOM 2543 HB3 ALA A 191 119.631 -26.343 -0.993 1.00 0.00 H +ATOM 2544 N GLU A 192 121.087 -24.657 -2.838 1.00 0.00 N +ATOM 2545 CA GLU A 192 121.452 -24.470 -4.238 1.00 0.00 C +ATOM 2546 C GLU A 192 122.751 -23.690 -4.361 1.00 0.00 C +ATOM 2547 O GLU A 192 123.598 -23.995 -5.207 1.00 0.00 O +ATOM 2548 CB GLU A 192 120.362 -23.732 -5.016 1.00 0.00 C +ATOM 2549 CG GLU A 192 119.052 -24.529 -5.136 1.00 0.00 C +ATOM 2550 CD GLU A 192 117.996 -23.780 -5.883 1.00 0.00 C +ATOM 2551 OE1 GLU A 192 117.237 -24.423 -6.633 1.00 0.00 O +ATOM 2552 OE2 GLU A 192 117.880 -22.563 -5.737 1.00 0.00 O +ATOM 2553 H GLU A 192 120.347 -24.286 -2.606 1.00 0.00 H +ATOM 2554 HA GLU A 192 121.563 -25.356 -4.616 1.00 0.00 H +ATOM 2555 HB2 GLU A 192 120.179 -22.885 -4.579 1.00 0.00 H +ATOM 2556 HB3 GLU A 192 120.691 -23.527 -5.905 1.00 0.00 H +ATOM 2557 HG2 GLU A 192 119.228 -25.370 -5.586 1.00 0.00 H +ATOM 2558 HG3 GLU A 192 118.725 -24.745 -4.249 1.00 0.00 H +ATOM 2559 N ALA A 193 122.909 -22.651 -3.537 1.00 0.00 N +ATOM 2560 CA ALA A 193 124.089 -21.804 -3.630 1.00 0.00 C +ATOM 2561 C ALA A 193 125.357 -22.592 -3.336 1.00 0.00 C +ATOM 2562 O ALA A 193 126.393 -22.354 -3.976 1.00 0.00 O +ATOM 2563 CB ALA A 193 123.967 -20.615 -2.660 1.00 0.00 C +ATOM 2564 H ALA A 193 122.348 -22.425 -2.925 1.00 0.00 H +ATOM 2565 HA ALA A 193 124.147 -21.469 -4.538 1.00 0.00 H +ATOM 2566 HB1 ALA A 193 124.758 -20.058 -2.730 1.00 0.00 H +ATOM 2567 HB2 ALA A 193 123.182 -20.092 -2.886 1.00 0.00 H +ATOM 2568 HB3 ALA A 193 123.884 -20.945 -1.752 1.00 0.00 H +ATOM 2569 N VAL A 194 125.309 -23.494 -2.341 1.00 0.00 N +ATOM 2570 CA VAL A 194 126.521 -24.175 -1.905 1.00 0.00 C +ATOM 2571 C VAL A 194 126.712 -25.543 -2.536 1.00 0.00 C +ATOM 2572 O VAL A 194 127.788 -26.140 -2.353 1.00 0.00 O +ATOM 2573 CB VAL A 194 126.643 -24.295 -0.374 1.00 0.00 C +ATOM 2574 CG1 VAL A 194 126.580 -22.917 0.272 1.00 0.00 C +ATOM 2575 CG2 VAL A 194 125.573 -25.216 0.181 1.00 0.00 C +ATOM 2576 H VAL A 194 124.594 -23.717 -1.918 1.00 0.00 H +ATOM 2577 HA VAL A 194 127.232 -23.595 -2.221 1.00 0.00 H +ATOM 2578 HB VAL A 194 127.505 -24.687 -0.161 1.00 0.00 H +ATOM 2579 HG11 VAL A 194 126.658 -23.007 1.235 1.00 0.00 H +ATOM 2580 HG12 VAL A 194 127.308 -22.370 -0.061 1.00 0.00 H +ATOM 2581 HG13 VAL A 194 125.734 -22.496 0.054 1.00 0.00 H +ATOM 2582 HG21 VAL A 194 125.667 -25.278 1.144 1.00 0.00 H +ATOM 2583 HG22 VAL A 194 124.696 -24.862 -0.036 1.00 0.00 H +ATOM 2584 HG23 VAL A 194 125.670 -26.098 -0.210 1.00 0.00 H +ATOM 2585 N ALA A 195 125.729 -26.055 -3.276 1.00 0.00 N +ATOM 2586 CA ALA A 195 125.846 -27.402 -3.837 1.00 0.00 C +ATOM 2587 C ALA A 195 127.008 -27.487 -4.811 1.00 0.00 C +ATOM 2588 O ALA A 195 127.166 -26.627 -5.669 1.00 0.00 O +ATOM 2589 CB ALA A 195 124.551 -27.775 -4.546 1.00 0.00 C +ATOM 2590 H ALA A 195 124.996 -25.646 -3.463 1.00 0.00 H +ATOM 2591 HA ALA A 195 126.012 -28.023 -3.111 1.00 0.00 H +ATOM 2592 HB1 ALA A 195 124.631 -28.668 -4.917 1.00 0.00 H +ATOM 2593 HB2 ALA A 195 123.817 -27.753 -3.912 1.00 0.00 H +ATOM 2594 HB3 ALA A 195 124.379 -27.142 -5.261 1.00 0.00 H +ATOM 2595 N ARG A 196 127.803 -28.555 -4.666 1.00 0.00 N +ATOM 2596 CA ARG A 196 129.000 -28.797 -5.477 1.00 0.00 C +ATOM 2597 C ARG A 196 128.592 -29.605 -6.702 1.00 0.00 C +ATOM 2598 O ARG A 196 128.818 -30.817 -6.813 1.00 0.00 O +ATOM 2599 CB ARG A 196 130.029 -29.550 -4.645 1.00 0.00 C +ATOM 2600 CG ARG A 196 130.582 -28.784 -3.465 1.00 0.00 C +ATOM 2601 CD ARG A 196 131.353 -29.688 -2.563 1.00 0.00 C +ATOM 2602 NE ARG A 196 132.026 -28.922 -1.532 1.00 0.00 N +ATOM 2603 CZ ARG A 196 132.699 -29.459 -0.532 1.00 0.00 C +ATOM 2604 NH1 ARG A 196 132.811 -30.772 -0.419 1.00 0.00 N +ATOM 2605 NH2 ARG A 196 133.284 -28.666 0.342 1.00 0.00 N +ATOM 2606 H ARG A 196 127.657 -29.169 -4.082 1.00 0.00 H +ATOM 2607 HA ARG A 196 129.398 -27.960 -5.764 1.00 0.00 H +ATOM 2608 HB2 ARG A 196 129.625 -30.370 -4.320 1.00 0.00 H +ATOM 2609 HB3 ARG A 196 130.766 -29.806 -5.221 1.00 0.00 H +ATOM 2610 HG2 ARG A 196 131.155 -28.067 -3.779 1.00 0.00 H +ATOM 2611 HG3 ARG A 196 129.855 -28.371 -2.972 1.00 0.00 H +ATOM 2612 HD2 ARG A 196 130.755 -30.334 -2.155 1.00 0.00 H +ATOM 2613 HD3 ARG A 196 132.004 -30.190 -3.078 1.00 0.00 H +ATOM 2614 HE ARG A 196 131.984 -28.064 -1.575 1.00 0.00 H +ATOM 2615 HH11 ARG A 196 132.443 -31.287 -1.001 1.00 0.00 H +ATOM 2616 HH12 ARG A 196 133.252 -31.111 0.237 1.00 0.00 H +ATOM 2617 HH21 ARG A 196 133.224 -27.812 0.256 1.00 0.00 H +ATOM 2618 HH22 ARG A 196 133.726 -29.002 0.999 1.00 0.00 H +ATOM 2619 N ILE A 197 127.933 -28.910 -7.614 1.00 0.00 N +ATOM 2620 CA ILE A 197 127.362 -29.516 -8.803 1.00 0.00 C +ATOM 2621 C ILE A 197 127.746 -28.700 -10.022 1.00 0.00 C +ATOM 2622 O ILE A 197 127.992 -27.493 -9.943 1.00 0.00 O +ATOM 2623 CB ILE A 197 125.839 -29.698 -8.705 1.00 0.00 C +ATOM 2624 CG1 ILE A 197 125.132 -28.346 -8.615 1.00 0.00 C +ATOM 2625 CG2 ILE A 197 125.490 -30.621 -7.539 1.00 0.00 C +ATOM 2626 CD1 ILE A 197 123.582 -28.484 -8.543 1.00 0.00 C +ATOM 2627 H ILE A 197 127.803 -28.062 -7.559 1.00 0.00 H +ATOM 2628 HA ILE A 197 127.730 -30.410 -8.887 1.00 0.00 H +ATOM 2629 HB ILE A 197 125.519 -30.124 -9.515 1.00 0.00 H +ATOM 2630 HG12 ILE A 197 125.448 -27.871 -7.830 1.00 0.00 H +ATOM 2631 HG13 ILE A 197 125.370 -27.808 -9.387 1.00 0.00 H +ATOM 2632 HG21 ILE A 197 124.527 -30.728 -7.488 1.00 0.00 H +ATOM 2633 HG22 ILE A 197 125.904 -31.487 -7.677 1.00 0.00 H +ATOM 2634 HG23 ILE A 197 125.817 -30.235 -6.711 1.00 0.00 H +ATOM 2635 HD11 ILE A 197 123.181 -27.603 -8.487 1.00 0.00 H +ATOM 2636 HD12 ILE A 197 123.260 -28.936 -9.339 1.00 0.00 H +ATOM 2637 HD13 ILE A 197 123.339 -29.000 -7.758 1.00 0.00 H +ATOM 2638 N GLU A 198 127.813 -29.388 -11.158 1.00 0.00 N +ATOM 2639 CA GLU A 198 128.151 -28.733 -12.406 1.00 0.00 C +ATOM 2640 C GLU A 198 126.918 -28.101 -13.043 1.00 0.00 C +ATOM 2641 O GLU A 198 125.789 -28.563 -12.857 1.00 0.00 O +ATOM 2642 CB GLU A 198 128.780 -29.750 -13.369 1.00 0.00 C +ATOM 2643 CG GLU A 198 127.876 -30.915 -13.739 1.00 0.00 C +ATOM 2644 CD GLU A 198 128.560 -31.980 -14.603 1.00 0.00 C +ATOM 2645 OE1 GLU A 198 129.788 -31.906 -14.814 1.00 0.00 O +ATOM 2646 OE2 GLU A 198 127.855 -32.900 -15.070 1.00 0.00 O +ATOM 2647 H GLU A 198 127.666 -30.233 -11.223 1.00 0.00 H +ATOM 2648 HA GLU A 198 128.789 -28.026 -12.220 1.00 0.00 H +ATOM 2649 HB2 GLU A 198 129.042 -29.289 -14.181 1.00 0.00 H +ATOM 2650 HB3 GLU A 198 129.590 -30.100 -12.967 1.00 0.00 H +ATOM 2651 HG2 GLU A 198 127.550 -31.331 -12.926 1.00 0.00 H +ATOM 2652 HG3 GLU A 198 127.102 -30.574 -14.214 1.00 0.00 H +ATOM 2653 N GLY A 199 127.157 -27.058 -13.830 1.00 0.00 N +ATOM 2654 CA GLY A 199 126.118 -26.450 -14.633 1.00 0.00 C +ATOM 2655 C GLY A 199 125.263 -25.448 -13.912 1.00 0.00 C +ATOM 2656 O GLY A 199 124.156 -25.173 -14.360 1.00 0.00 O +ATOM 2657 H GLY A 199 127.928 -26.686 -13.910 1.00 0.00 H +ATOM 2658 HA2 GLY A 199 126.530 -26.014 -15.395 1.00 0.00 H +ATOM 2659 HA3 GLY A 199 125.546 -27.151 -14.982 1.00 0.00 H +ATOM 2660 N LYS A 200 125.702 -24.950 -12.778 1.00 0.00 N +ATOM 2661 CA LYS A 200 124.842 -24.052 -12.025 1.00 0.00 C +ATOM 2662 C LYS A 200 124.580 -22.753 -12.782 1.00 0.00 C +ATOM 2663 O LYS A 200 125.508 -22.102 -13.279 1.00 0.00 O +ATOM 2664 CB LYS A 200 125.465 -23.778 -10.659 1.00 0.00 C +ATOM 2665 CG LYS A 200 125.540 -25.039 -9.776 1.00 0.00 C +ATOM 2666 CD LYS A 200 126.483 -24.830 -8.580 1.00 0.00 C +ATOM 2667 CE LYS A 200 125.877 -23.940 -7.547 1.00 0.00 C +ATOM 2668 NZ LYS A 200 126.645 -23.927 -6.289 1.00 0.00 N +ATOM 2669 H LYS A 200 126.472 -25.109 -12.429 1.00 0.00 H +ATOM 2670 HA LYS A 200 123.981 -24.481 -11.901 1.00 0.00 H +ATOM 2671 HB2 LYS A 200 126.358 -23.420 -10.781 1.00 0.00 H +ATOM 2672 HB3 LYS A 200 124.946 -23.098 -10.202 1.00 0.00 H +ATOM 2673 HG2 LYS A 200 124.653 -25.265 -9.455 1.00 0.00 H +ATOM 2674 HG3 LYS A 200 125.849 -25.790 -10.307 1.00 0.00 H +ATOM 2675 HD2 LYS A 200 126.697 -25.689 -8.182 1.00 0.00 H +ATOM 2676 HD3 LYS A 200 127.318 -24.445 -8.889 1.00 0.00 H +ATOM 2677 HE2 LYS A 200 125.820 -23.037 -7.896 1.00 0.00 H +ATOM 2678 HE3 LYS A 200 124.970 -24.232 -7.365 1.00 0.00 H +ATOM 2679 HZ1 LYS A 200 126.106 -24.128 -5.610 1.00 0.00 H +ATOM 2680 HZ2 LYS A 200 127.300 -24.528 -6.335 1.00 0.00 H +ATOM 2681 HZ3 LYS A 200 126.993 -23.118 -6.162 1.00 0.00 H +ATOM 2682 N ARG A 201 123.316 -22.345 -12.789 1.00 0.00 N +ATOM 2683 CA ARG A 201 122.897 -21.149 -13.490 1.00 0.00 C +ATOM 2684 C ARG A 201 123.105 -19.922 -12.621 1.00 0.00 C +ATOM 2685 O ARG A 201 122.876 -19.950 -11.397 1.00 0.00 O +ATOM 2686 CB ARG A 201 121.409 -21.257 -13.815 1.00 0.00 C +ATOM 2687 CG ARG A 201 121.095 -22.298 -14.873 1.00 0.00 C +ATOM 2688 CD ARG A 201 119.626 -22.582 -14.958 1.00 0.00 C +ATOM 2689 NE ARG A 201 118.826 -21.397 -15.220 1.00 0.00 N +ATOM 2690 CZ ARG A 201 118.325 -21.075 -16.400 1.00 0.00 C +ATOM 2691 NH1 ARG A 201 118.584 -21.829 -17.452 1.00 0.00 N +ATOM 2692 NH2 ARG A 201 117.582 -19.990 -16.538 1.00 0.00 N +ATOM 2693 H ARG A 201 122.679 -22.758 -12.385 1.00 0.00 H +ATOM 2694 HA ARG A 201 123.423 -21.064 -14.300 1.00 0.00 H +ATOM 2695 HB2 ARG A 201 120.923 -21.474 -13.004 1.00 0.00 H +ATOM 2696 HB3 ARG A 201 121.087 -20.393 -14.116 1.00 0.00 H +ATOM 2697 HG2 ARG A 201 121.415 -21.989 -15.735 1.00 0.00 H +ATOM 2698 HG3 ARG A 201 121.572 -23.118 -14.671 1.00 0.00 H +ATOM 2699 HD2 ARG A 201 119.469 -23.233 -15.660 1.00 0.00 H +ATOM 2700 HD3 ARG A 201 119.332 -22.986 -14.126 1.00 0.00 H +ATOM 2701 HE ARG A 201 118.667 -20.868 -14.561 1.00 0.00 H +ATOM 2702 HH11 ARG A 201 119.078 -22.528 -17.369 1.00 0.00 H +ATOM 2703 HH12 ARG A 201 118.259 -21.621 -18.221 1.00 0.00 H +ATOM 2704 HH21 ARG A 201 117.422 -19.489 -15.858 1.00 0.00 H +ATOM 2705 HH22 ARG A 201 117.259 -19.785 -17.308 1.00 0.00 H +ATOM 2706 N ARG A 202 123.536 -18.841 -13.258 1.00 0.00 N +ATOM 2707 CA ARG A 202 123.691 -17.552 -12.635 1.00 0.00 C +ATOM 2708 C ARG A 202 122.912 -16.532 -13.447 1.00 0.00 C +ATOM 2709 O ARG A 202 122.586 -16.729 -14.622 1.00 0.00 O +ATOM 2710 CB ARG A 202 125.166 -17.160 -12.531 1.00 0.00 C +ATOM 2711 CG ARG A 202 125.905 -18.132 -11.619 1.00 0.00 C +ATOM 2712 CD ARG A 202 127.327 -17.726 -11.424 1.00 0.00 C +ATOM 2713 NE ARG A 202 127.519 -16.428 -10.780 1.00 0.00 N +ATOM 2714 CZ ARG A 202 127.448 -16.203 -9.476 1.00 0.00 C +ATOM 2715 NH1 ARG A 202 127.129 -17.188 -8.644 1.00 0.00 N +ATOM 2716 NH2 ARG A 202 127.678 -14.989 -9.001 1.00 0.00 N +ATOM 2717 H ARG A 202 123.751 -18.845 -14.091 1.00 0.00 H +ATOM 2718 HA ARG A 202 123.345 -17.585 -11.729 1.00 0.00 H +ATOM 2719 HB2 ARG A 202 125.571 -17.161 -13.412 1.00 0.00 H +ATOM 2720 HB3 ARG A 202 125.244 -16.257 -12.184 1.00 0.00 H +ATOM 2721 HG2 ARG A 202 125.458 -18.173 -10.759 1.00 0.00 H +ATOM 2722 HG3 ARG A 202 125.871 -19.024 -11.999 1.00 0.00 H +ATOM 2723 HD2 ARG A 202 127.772 -18.404 -10.892 1.00 0.00 H +ATOM 2724 HD3 ARG A 202 127.766 -17.710 -12.289 1.00 0.00 H +ATOM 2725 HE ARG A 202 127.692 -15.756 -11.288 1.00 0.00 H +ATOM 2726 HH11 ARG A 202 126.968 -17.975 -8.951 1.00 0.00 H +ATOM 2727 HH12 ARG A 202 127.084 -17.039 -7.798 1.00 0.00 H +ATOM 2728 HH21 ARG A 202 127.873 -14.347 -9.539 1.00 0.00 H +ATOM 2729 HH22 ARG A 202 127.632 -14.843 -8.155 1.00 0.00 H +ATOM 2730 N VAL A 203 122.575 -15.444 -12.778 1.00 0.00 N +ATOM 2731 CA VAL A 203 121.877 -14.322 -13.383 1.00 0.00 C +ATOM 2732 C VAL A 203 122.653 -13.060 -13.049 1.00 0.00 C +ATOM 2733 O VAL A 203 123.321 -12.960 -12.021 1.00 0.00 O +ATOM 2734 CB VAL A 203 120.435 -14.191 -12.839 1.00 0.00 C +ATOM 2735 CG1 VAL A 203 119.555 -15.298 -13.348 1.00 0.00 C +ATOM 2736 CG2 VAL A 203 120.423 -14.135 -11.332 1.00 0.00 C +ATOM 2737 H VAL A 203 122.748 -15.333 -11.943 1.00 0.00 H +ATOM 2738 HA VAL A 203 121.820 -14.461 -14.341 1.00 0.00 H +ATOM 2739 HB VAL A 203 120.073 -13.354 -13.169 1.00 0.00 H +ATOM 2740 HG11 VAL A 203 118.660 -15.190 -12.991 1.00 0.00 H +ATOM 2741 HG12 VAL A 203 119.523 -15.266 -14.317 1.00 0.00 H +ATOM 2742 HG13 VAL A 203 119.914 -16.153 -13.065 1.00 0.00 H +ATOM 2743 HG21 VAL A 203 119.509 -14.053 -11.018 1.00 0.00 H +ATOM 2744 HG22 VAL A 203 120.815 -14.947 -10.975 1.00 0.00 H +ATOM 2745 HG23 VAL A 203 120.937 -13.369 -11.032 1.00 0.00 H +ATOM 2746 N THR A 204 122.490 -12.051 -13.897 1.00 0.00 N +ATOM 2747 CA THR A 204 123.013 -10.718 -13.648 1.00 0.00 C +ATOM 2748 C THR A 204 121.833 -9.755 -13.618 1.00 0.00 C +ATOM 2749 O THR A 204 120.929 -9.842 -14.458 1.00 0.00 O +ATOM 2750 CB THR A 204 124.014 -10.300 -14.735 1.00 0.00 C +ATOM 2751 OG1 THR A 204 125.177 -11.146 -14.696 1.00 0.00 O +ATOM 2752 CG2 THR A 204 124.434 -8.847 -14.579 1.00 0.00 C +ATOM 2753 H THR A 204 122.067 -12.124 -14.642 1.00 0.00 H +ATOM 2754 HA THR A 204 123.488 -10.705 -12.802 1.00 0.00 H +ATOM 2755 HB THR A 204 123.571 -10.398 -15.592 1.00 0.00 H +ATOM 2756 HG1 THR A 204 125.004 -11.841 -14.257 1.00 0.00 H +ATOM 2757 HG21 THR A 204 125.065 -8.615 -15.279 1.00 0.00 H +ATOM 2758 HG22 THR A 204 123.653 -8.275 -14.646 1.00 0.00 H +ATOM 2759 HG23 THR A 204 124.853 -8.722 -13.713 1.00 0.00 H +ATOM 2760 N TYR A 205 121.798 -8.884 -12.613 1.00 0.00 N +ATOM 2761 CA TYR A 205 120.744 -7.877 -12.515 1.00 0.00 C +ATOM 2762 C TYR A 205 121.307 -6.668 -11.796 1.00 0.00 C +ATOM 2763 O TYR A 205 122.430 -6.690 -11.288 1.00 0.00 O +ATOM 2764 CB TYR A 205 119.480 -8.429 -11.858 1.00 0.00 C +ATOM 2765 CG TYR A 205 119.685 -9.083 -10.524 1.00 0.00 C +ATOM 2766 CD1 TYR A 205 119.832 -10.438 -10.416 1.00 0.00 C +ATOM 2767 CD2 TYR A 205 119.688 -8.337 -9.363 1.00 0.00 C +ATOM 2768 CE1 TYR A 205 119.982 -11.043 -9.175 1.00 0.00 C +ATOM 2769 CE2 TYR A 205 119.860 -8.932 -8.125 1.00 0.00 C +ATOM 2770 CZ TYR A 205 120.013 -10.283 -8.045 1.00 0.00 C +ATOM 2771 OH TYR A 205 120.156 -10.871 -6.805 1.00 0.00 O +ATOM 2772 H TYR A 205 122.376 -8.859 -11.977 1.00 0.00 H +ATOM 2773 HA TYR A 205 120.462 -7.609 -13.404 1.00 0.00 H +ATOM 2774 HB2 TYR A 205 118.845 -7.703 -11.752 1.00 0.00 H +ATOM 2775 HB3 TYR A 205 119.076 -9.074 -12.459 1.00 0.00 H +ATOM 2776 HD1 TYR A 205 119.832 -10.962 -11.184 1.00 0.00 H +ATOM 2777 HD2 TYR A 205 119.572 -7.416 -9.413 1.00 0.00 H +ATOM 2778 HE1 TYR A 205 120.061 -11.968 -9.115 1.00 0.00 H +ATOM 2779 HE2 TYR A 205 119.871 -8.413 -7.353 1.00 0.00 H +ATOM 2780 HH TYR A 205 120.253 -10.275 -6.221 1.00 0.00 H +ATOM 2781 N SER A 206 120.498 -5.607 -11.731 1.00 0.00 N +ATOM 2782 CA SER A 206 120.928 -4.350 -11.145 1.00 0.00 C +ATOM 2783 C SER A 206 119.856 -3.810 -10.219 1.00 0.00 C +ATOM 2784 O SER A 206 118.656 -3.939 -10.496 1.00 0.00 O +ATOM 2785 CB SER A 206 121.183 -3.283 -12.220 1.00 0.00 C +ATOM 2786 OG SER A 206 122.186 -3.673 -13.138 1.00 0.00 O +ATOM 2787 H SER A 206 119.690 -5.602 -12.026 1.00 0.00 H +ATOM 2788 HA SER A 206 121.749 -4.532 -10.662 1.00 0.00 H +ATOM 2789 HB2 SER A 206 120.359 -3.108 -12.700 1.00 0.00 H +ATOM 2790 HB3 SER A 206 121.444 -2.452 -11.792 1.00 0.00 H +ATOM 2791 HG SER A 206 122.271 -4.509 -13.122 1.00 0.00 H +ATOM 2792 N MET A 207 120.304 -3.340 -9.062 1.00 0.00 N +ATOM 2793 CA MET A 207 119.417 -2.773 -8.070 1.00 0.00 C +ATOM 2794 C MET A 207 119.854 -1.372 -7.680 1.00 0.00 C +ATOM 2795 O MET A 207 121.051 -1.097 -7.591 1.00 0.00 O +ATOM 2796 CB MET A 207 119.444 -3.646 -6.808 1.00 0.00 C +ATOM 2797 CG MET A 207 118.847 -5.028 -7.007 1.00 0.00 C +ATOM 2798 SD MET A 207 117.039 -4.997 -7.203 1.00 0.00 S +ATOM 2799 CE MET A 207 116.798 -6.057 -8.616 1.00 0.00 C +ATOM 2800 H MET A 207 121.133 -3.343 -8.834 1.00 0.00 H +ATOM 2801 HA MET A 207 118.526 -2.736 -8.452 1.00 0.00 H +ATOM 2802 HB2 MET A 207 120.362 -3.739 -6.509 1.00 0.00 H +ATOM 2803 HB3 MET A 207 118.960 -3.192 -6.100 1.00 0.00 H +ATOM 2804 HG2 MET A 207 119.246 -5.438 -7.791 1.00 0.00 H +ATOM 2805 HG3 MET A 207 119.076 -5.586 -6.248 1.00 0.00 H +ATOM 2806 HE1 MET A 207 115.851 -6.117 -8.818 1.00 0.00 H +ATOM 2807 HE2 MET A 207 117.269 -5.690 -9.380 1.00 0.00 H +ATOM 2808 HE3 MET A 207 117.143 -6.942 -8.419 1.00 0.00 H +ATOM 2809 N PRO A 208 118.904 -0.484 -7.399 1.00 0.00 N +ATOM 2810 CA PRO A 208 119.263 0.872 -6.977 1.00 0.00 C +ATOM 2811 C PRO A 208 119.271 0.966 -5.463 1.00 0.00 C +ATOM 2812 O PRO A 208 118.229 0.765 -4.818 1.00 0.00 O +ATOM 2813 CB PRO A 208 118.159 1.711 -7.613 1.00 0.00 C +ATOM 2814 CG PRO A 208 116.960 0.819 -7.610 1.00 0.00 C +ATOM 2815 CD PRO A 208 117.455 -0.623 -7.612 1.00 0.00 C +ATOM 2816 HA PRO A 208 120.149 1.161 -7.247 1.00 0.00 H +ATOM 2817 HB2 PRO A 208 117.996 2.522 -7.107 1.00 0.00 H +ATOM 2818 HB3 PRO A 208 118.396 1.981 -8.514 1.00 0.00 H +ATOM 2819 HG2 PRO A 208 116.411 0.989 -6.829 1.00 0.00 H +ATOM 2820 HG3 PRO A 208 116.407 0.990 -8.388 1.00 0.00 H +ATOM 2821 HD2 PRO A 208 117.038 -1.145 -6.909 1.00 0.00 H +ATOM 2822 HD3 PRO A 208 117.258 -1.068 -8.451 1.00 0.00 H +ATOM 2823 N LEU A 209 120.443 1.238 -4.889 1.00 0.00 N +ATOM 2824 CA LEU A 209 120.621 1.256 -3.443 1.00 0.00 C +ATOM 2825 C LEU A 209 120.736 2.701 -2.978 1.00 0.00 C +ATOM 2826 O LEU A 209 121.039 3.598 -3.763 1.00 0.00 O +ATOM 2827 CB LEU A 209 121.906 0.516 -3.032 1.00 0.00 C +ATOM 2828 CG LEU A 209 122.094 -0.925 -3.456 1.00 0.00 C +ATOM 2829 CD1 LEU A 209 123.402 -1.473 -2.871 1.00 0.00 C +ATOM 2830 CD2 LEU A 209 120.938 -1.779 -3.025 1.00 0.00 C +ATOM 2831 H LEU A 209 121.158 1.418 -5.332 1.00 0.00 H +ATOM 2832 HA LEU A 209 119.858 0.815 -3.037 1.00 0.00 H +ATOM 2833 HB2 LEU A 209 122.658 1.023 -3.377 1.00 0.00 H +ATOM 2834 HB3 LEU A 209 121.964 0.546 -2.064 1.00 0.00 H +ATOM 2835 HG LEU A 209 122.137 -0.951 -4.425 1.00 0.00 H +ATOM 2836 HD11 LEU A 209 123.518 -2.396 -3.145 1.00 0.00 H +ATOM 2837 HD12 LEU A 209 124.148 -0.944 -3.194 1.00 0.00 H +ATOM 2838 HD13 LEU A 209 123.368 -1.426 -1.903 1.00 0.00 H +ATOM 2839 HD21 LEU A 209 121.087 -2.694 -3.310 1.00 0.00 H +ATOM 2840 HD22 LEU A 209 120.857 -1.751 -2.059 1.00 0.00 H +ATOM 2841 HD23 LEU A 209 120.121 -1.445 -3.427 1.00 0.00 H +ATOM 2842 N LEU A 210 120.543 2.920 -1.685 1.00 0.00 N +ATOM 2843 CA LEU A 210 120.851 4.201 -1.060 1.00 0.00 C +ATOM 2844 C LEU A 210 122.195 4.070 -0.357 1.00 0.00 C +ATOM 2845 O LEU A 210 122.401 3.148 0.443 1.00 0.00 O +ATOM 2846 CB LEU A 210 119.793 4.603 -0.035 1.00 0.00 C +ATOM 2847 CG LEU A 210 118.502 5.237 -0.524 1.00 0.00 C +ATOM 2848 CD1 LEU A 210 117.555 5.380 0.667 1.00 0.00 C +ATOM 2849 CD2 LEU A 210 118.765 6.573 -1.185 1.00 0.00 C +ATOM 2850 H LEU A 210 120.229 2.330 -1.143 1.00 0.00 H +ATOM 2851 HA LEU A 210 120.872 4.885 -1.747 1.00 0.00 H +ATOM 2852 HB2 LEU A 210 119.557 3.809 0.470 1.00 0.00 H +ATOM 2853 HB3 LEU A 210 120.207 5.222 0.587 1.00 0.00 H +ATOM 2854 HG LEU A 210 118.093 4.671 -1.197 1.00 0.00 H +ATOM 2855 HD11 LEU A 210 116.724 5.784 0.373 1.00 0.00 H +ATOM 2856 HD12 LEU A 210 117.373 4.505 1.043 1.00 0.00 H +ATOM 2857 HD13 LEU A 210 117.966 5.942 1.342 1.00 0.00 H +ATOM 2858 HD21 LEU A 210 117.926 6.955 -1.487 1.00 0.00 H +ATOM 2859 HD22 LEU A 210 119.182 7.173 -0.547 1.00 0.00 H +ATOM 2860 HD23 LEU A 210 119.355 6.448 -1.945 1.00 0.00 H +ATOM 2861 N ARG A 211 123.102 4.991 -0.652 1.00 0.00 N +ATOM 2862 CA ARG A 211 124.411 5.041 -0.011 1.00 0.00 C +ATOM 2863 C ARG A 211 124.669 6.501 0.325 1.00 0.00 C +ATOM 2864 O ARG A 211 124.830 7.331 -0.577 1.00 0.00 O +ATOM 2865 CB ARG A 211 125.482 4.461 -0.931 1.00 0.00 C +ATOM 2866 CG ARG A 211 125.435 2.935 -0.983 1.00 0.00 C +ATOM 2867 CD ARG A 211 126.484 2.329 -1.899 1.00 0.00 C +ATOM 2868 NE ARG A 211 126.454 0.867 -1.850 1.00 0.00 N +ATOM 2869 CZ ARG A 211 127.155 0.074 -2.654 1.00 0.00 C +ATOM 2870 NH1 ARG A 211 127.942 0.597 -3.579 1.00 0.00 N +ATOM 2871 NH2 ARG A 211 127.069 -1.245 -2.533 1.00 0.00 N +ATOM 2872 H ARG A 211 122.975 5.611 -1.235 1.00 0.00 H +ATOM 2873 HA ARG A 211 124.437 4.504 0.796 1.00 0.00 H +ATOM 2874 HB2 ARG A 211 125.365 4.817 -1.826 1.00 0.00 H +ATOM 2875 HB3 ARG A 211 126.357 4.746 -0.625 1.00 0.00 H +ATOM 2876 HG2 ARG A 211 125.556 2.584 -0.087 1.00 0.00 H +ATOM 2877 HG3 ARG A 211 124.555 2.655 -1.281 1.00 0.00 H +ATOM 2878 HD2 ARG A 211 126.332 2.627 -2.809 1.00 0.00 H +ATOM 2879 HD3 ARG A 211 127.364 2.645 -1.640 1.00 0.00 H +ATOM 2880 HE ARG A 211 125.949 0.496 -1.261 1.00 0.00 H +ATOM 2881 HH11 ARG A 211 128.001 1.451 -3.661 1.00 0.00 H +ATOM 2882 HH12 ARG A 211 128.395 0.083 -4.099 1.00 0.00 H +ATOM 2883 HH21 ARG A 211 126.558 -1.589 -1.933 1.00 0.00 H +ATOM 2884 HH22 ARG A 211 127.524 -1.755 -3.055 1.00 0.00 H +ATOM 2885 N GLU A 212 124.657 6.820 1.618 1.00 0.00 N +ATOM 2886 CA GLU A 212 124.784 8.199 2.073 1.00 0.00 C +ATOM 2887 C GLU A 212 123.776 9.097 1.354 1.00 0.00 C +ATOM 2888 O GLU A 212 124.114 10.146 0.805 1.00 0.00 O +ATOM 2889 CB GLU A 212 126.226 8.692 1.917 1.00 0.00 C +ATOM 2890 CG GLU A 212 127.201 8.036 2.903 1.00 0.00 C +ATOM 2891 CD GLU A 212 128.666 8.127 2.490 1.00 0.00 C +ATOM 2892 OE1 GLU A 212 129.458 7.265 2.929 1.00 0.00 O +ATOM 2893 OE2 GLU A 212 129.032 9.054 1.741 1.00 0.00 O +ATOM 2894 H GLU A 212 124.575 6.245 2.252 1.00 0.00 H +ATOM 2895 HA GLU A 212 124.575 8.239 3.019 1.00 0.00 H +ATOM 2896 HB2 GLU A 212 126.525 8.517 1.011 1.00 0.00 H +ATOM 2897 HB3 GLU A 212 126.248 9.654 2.042 1.00 0.00 H +ATOM 2898 HG2 GLU A 212 127.094 8.452 3.773 1.00 0.00 H +ATOM 2899 HG3 GLU A 212 126.962 7.101 3.005 1.00 0.00 H +ATOM 2900 N GLY A 213 122.520 8.655 1.348 1.00 0.00 N +ATOM 2901 CA GLY A 213 121.416 9.451 0.854 1.00 0.00 C +ATOM 2902 C GLY A 213 121.305 9.548 -0.649 1.00 0.00 C +ATOM 2903 O GLY A 213 120.380 10.213 -1.143 1.00 0.00 O +ATOM 2904 H GLY A 213 122.289 7.877 1.634 1.00 0.00 H +ATOM 2905 HA2 GLY A 213 120.590 9.080 1.200 1.00 0.00 H +ATOM 2906 HA3 GLY A 213 121.497 10.348 1.215 1.00 0.00 H +ATOM 2907 N LYS A 214 122.208 8.915 -1.395 1.00 0.00 N +ATOM 2908 CA LYS A 214 122.235 9.020 -2.847 1.00 0.00 C +ATOM 2909 C LYS A 214 121.926 7.669 -3.473 1.00 0.00 C +ATOM 2910 O LYS A 214 122.325 6.622 -2.947 1.00 0.00 O +ATOM 2911 CB LYS A 214 123.613 9.485 -3.346 1.00 0.00 C +ATOM 2912 CG LYS A 214 124.296 10.501 -2.427 1.00 0.00 C +ATOM 2913 CD LYS A 214 124.914 11.669 -3.187 1.00 0.00 C +ATOM 2914 CE LYS A 214 125.235 12.833 -2.243 1.00 0.00 C +ATOM 2915 NZ LYS A 214 124.075 13.288 -1.424 1.00 0.00 N +ATOM 2916 H LYS A 214 122.824 8.411 -1.069 1.00 0.00 H +ATOM 2917 HA LYS A 214 121.566 9.673 -3.106 1.00 0.00 H +ATOM 2918 HB2 LYS A 214 124.190 8.711 -3.443 1.00 0.00 H +ATOM 2919 HB3 LYS A 214 123.513 9.876 -4.228 1.00 0.00 H +ATOM 2920 HG2 LYS A 214 123.648 10.842 -1.791 1.00 0.00 H +ATOM 2921 HG3 LYS A 214 124.987 10.053 -1.915 1.00 0.00 H +ATOM 2922 HD2 LYS A 214 125.725 11.376 -3.632 1.00 0.00 H +ATOM 2923 HD3 LYS A 214 124.303 11.968 -3.878 1.00 0.00 H +ATOM 2924 HE2 LYS A 214 125.954 12.566 -1.649 1.00 0.00 H +ATOM 2925 HE3 LYS A 214 125.563 13.581 -2.767 1.00 0.00 H +ATOM 2926 HZ1 LYS A 214 124.220 14.119 -1.140 1.00 0.00 H +ATOM 2927 HZ2 LYS A 214 123.336 13.269 -1.919 1.00 0.00 H +ATOM 2928 HZ3 LYS A 214 123.976 12.748 -0.723 1.00 0.00 H +ATOM 2929 N ARG A 215 121.225 7.702 -4.606 1.00 0.00 N +ATOM 2930 CA ARG A 215 120.950 6.479 -5.345 1.00 0.00 C +ATOM 2931 C ARG A 215 122.213 6.016 -6.062 1.00 0.00 C +ATOM 2932 O ARG A 215 122.853 6.786 -6.793 1.00 0.00 O +ATOM 2933 CB ARG A 215 119.820 6.698 -6.352 1.00 0.00 C +ATOM 2934 CG ARG A 215 119.474 5.432 -7.149 1.00 0.00 C +ATOM 2935 CD ARG A 215 118.476 5.643 -8.268 1.00 0.00 C +ATOM 2936 NE ARG A 215 118.941 6.627 -9.249 1.00 0.00 N +ATOM 2937 CZ ARG A 215 118.224 7.037 -10.284 1.00 0.00 C +ATOM 2938 NH1 ARG A 215 117.029 6.523 -10.503 1.00 0.00 N +ATOM 2939 NH2 ARG A 215 118.708 7.955 -11.112 1.00 0.00 N +ATOM 2940 H ARG A 215 120.904 8.418 -4.959 1.00 0.00 H +ATOM 2941 HA ARG A 215 120.669 5.793 -4.719 1.00 0.00 H +ATOM 2942 HB2 ARG A 215 119.029 7.004 -5.882 1.00 0.00 H +ATOM 2943 HB3 ARG A 215 120.074 7.403 -6.968 1.00 0.00 H +ATOM 2944 HG2 ARG A 215 120.291 5.068 -7.525 1.00 0.00 H +ATOM 2945 HG3 ARG A 215 119.121 4.766 -6.538 1.00 0.00 H +ATOM 2946 HD2 ARG A 215 118.310 4.798 -8.714 1.00 0.00 H +ATOM 2947 HD3 ARG A 215 117.631 5.937 -7.894 1.00 0.00 H +ATOM 2948 HE ARG A 215 119.728 6.959 -9.146 1.00 0.00 H +ATOM 2949 HH11 ARG A 215 116.716 5.922 -9.974 1.00 0.00 H +ATOM 2950 HH12 ARG A 215 116.563 6.789 -11.175 1.00 0.00 H +ATOM 2951 HH21 ARG A 215 119.490 8.286 -10.977 1.00 0.00 H +ATOM 2952 HH22 ARG A 215 118.239 8.219 -11.783 1.00 0.00 H +ATOM 2953 N VAL A 216 122.559 4.746 -5.864 1.00 0.00 N +ATOM 2954 CA VAL A 216 123.709 4.124 -6.503 1.00 0.00 C +ATOM 2955 C VAL A 216 123.205 2.839 -7.139 1.00 0.00 C +ATOM 2956 O VAL A 216 122.690 1.960 -6.439 1.00 0.00 O +ATOM 2957 CB VAL A 216 124.820 3.795 -5.493 1.00 0.00 C +ATOM 2958 CG1 VAL A 216 125.979 3.094 -6.180 1.00 0.00 C +ATOM 2959 CG2 VAL A 216 125.273 5.036 -4.756 1.00 0.00 C +ATOM 2960 H VAL A 216 122.123 4.216 -5.346 1.00 0.00 H +ATOM 2961 HA VAL A 216 124.093 4.732 -7.154 1.00 0.00 H +ATOM 2962 HB VAL A 216 124.458 3.185 -4.831 1.00 0.00 H +ATOM 2963 HG11 VAL A 216 126.669 2.895 -5.528 1.00 0.00 H +ATOM 2964 HG12 VAL A 216 125.666 2.268 -6.582 1.00 0.00 H +ATOM 2965 HG13 VAL A 216 126.343 3.671 -6.870 1.00 0.00 H +ATOM 2966 HG21 VAL A 216 125.973 4.801 -4.126 1.00 0.00 H +ATOM 2967 HG22 VAL A 216 125.615 5.684 -5.392 1.00 0.00 H +ATOM 2968 HG23 VAL A 216 124.522 5.420 -4.276 1.00 0.00 H +ATOM 2969 N TRP A 217 123.330 2.731 -8.449 1.00 0.00 N +ATOM 2970 CA TRP A 217 123.028 1.474 -9.114 1.00 0.00 C +ATOM 2971 C TRP A 217 124.154 0.468 -8.906 1.00 0.00 C +ATOM 2972 O TRP A 217 125.333 0.776 -9.122 1.00 0.00 O +ATOM 2973 CB TRP A 217 122.773 1.675 -10.603 1.00 0.00 C +ATOM 2974 CG TRP A 217 121.413 2.207 -10.906 1.00 0.00 C +ATOM 2975 CD1 TRP A 217 121.072 3.525 -11.190 1.00 0.00 C +ATOM 2976 CD2 TRP A 217 120.201 1.462 -10.986 1.00 0.00 C +ATOM 2977 NE1 TRP A 217 119.736 3.617 -11.437 1.00 0.00 N +ATOM 2978 CE2 TRP A 217 119.163 2.378 -11.286 1.00 0.00 C +ATOM 2979 CE3 TRP A 217 119.878 0.114 -10.799 1.00 0.00 C +ATOM 2980 CZ2 TRP A 217 117.844 1.983 -11.455 1.00 0.00 C +ATOM 2981 CZ3 TRP A 217 118.562 -0.277 -10.966 1.00 0.00 C +ATOM 2982 CH2 TRP A 217 117.558 0.656 -11.291 1.00 0.00 C +ATOM 2983 H TRP A 217 123.586 3.366 -8.970 1.00 0.00 H +ATOM 2984 HA TRP A 217 122.216 1.123 -8.715 1.00 0.00 H +ATOM 2985 HB2 TRP A 217 123.438 2.285 -10.958 1.00 0.00 H +ATOM 2986 HB3 TRP A 217 122.891 0.828 -11.061 1.00 0.00 H +ATOM 2987 HD1 TRP A 217 121.668 4.238 -11.209 1.00 0.00 H +ATOM 2988 HE1 TRP A 217 119.318 4.337 -11.653 1.00 0.00 H +ATOM 2989 HE3 TRP A 217 120.533 -0.505 -10.568 1.00 0.00 H +ATOM 2990 HZ2 TRP A 217 117.180 2.597 -11.671 1.00 0.00 H +ATOM 2991 HZ3 TRP A 217 118.336 -1.173 -10.862 1.00 0.00 H +ATOM 2992 HH2 TRP A 217 116.682 0.363 -11.396 1.00 0.00 H +ATOM 2993 N VAL A 218 123.790 -0.745 -8.501 1.00 0.00 N +ATOM 2994 CA VAL A 218 124.756 -1.816 -8.310 1.00 0.00 C +ATOM 2995 C VAL A 218 124.352 -2.962 -9.216 1.00 0.00 C +ATOM 2996 O VAL A 218 123.217 -3.444 -9.137 1.00 0.00 O +ATOM 2997 CB VAL A 218 124.825 -2.285 -6.848 1.00 0.00 C +ATOM 2998 CG1 VAL A 218 125.777 -3.465 -6.720 1.00 0.00 C +ATOM 2999 CG2 VAL A 218 125.261 -1.125 -5.954 1.00 0.00 C +ATOM 3000 H VAL A 218 122.977 -0.968 -8.330 1.00 0.00 H +ATOM 3001 HA VAL A 218 125.642 -1.491 -8.532 1.00 0.00 H +ATOM 3002 HB VAL A 218 123.946 -2.578 -6.562 1.00 0.00 H +ATOM 3003 HG11 VAL A 218 125.813 -3.753 -5.794 1.00 0.00 H +ATOM 3004 HG12 VAL A 218 125.462 -4.197 -7.274 1.00 0.00 H +ATOM 3005 HG13 VAL A 218 126.663 -3.199 -7.010 1.00 0.00 H +ATOM 3006 HG21 VAL A 218 125.303 -1.425 -5.032 1.00 0.00 H +ATOM 3007 HG22 VAL A 218 126.136 -0.813 -6.233 1.00 0.00 H +ATOM 3008 HG23 VAL A 218 124.621 -0.400 -6.029 1.00 0.00 H +ATOM 3009 N THR A 219 125.283 -3.414 -10.048 1.00 0.00 N +ATOM 3010 CA THR A 219 125.077 -4.583 -10.885 1.00 0.00 C +ATOM 3011 C THR A 219 125.873 -5.746 -10.300 1.00 0.00 C +ATOM 3012 O THR A 219 127.027 -5.581 -9.885 1.00 0.00 O +ATOM 3013 CB THR A 219 125.544 -4.307 -12.329 1.00 0.00 C +ATOM 3014 OG1 THR A 219 124.858 -3.159 -12.859 1.00 0.00 O +ATOM 3015 CG2 THR A 219 125.269 -5.485 -13.246 1.00 0.00 C +ATOM 3016 H THR A 219 126.055 -3.048 -10.142 1.00 0.00 H +ATOM 3017 HA THR A 219 124.132 -4.800 -10.908 1.00 0.00 H +ATOM 3018 HB THR A 219 126.501 -4.151 -12.293 1.00 0.00 H +ATOM 3019 HG1 THR A 219 124.043 -3.338 -12.952 1.00 0.00 H +ATOM 3020 HG21 THR A 219 125.575 -5.276 -14.142 1.00 0.00 H +ATOM 3021 HG22 THR A 219 125.740 -6.267 -12.918 1.00 0.00 H +ATOM 3022 HG23 THR A 219 124.316 -5.666 -13.264 1.00 0.00 H +ATOM 3023 N THR A 220 125.229 -6.911 -10.221 1.00 0.00 N +ATOM 3024 CA THR A 220 125.858 -8.079 -9.622 1.00 0.00 C +ATOM 3025 C THR A 220 125.397 -9.317 -10.361 1.00 0.00 C +ATOM 3026 O THR A 220 124.412 -9.294 -11.092 1.00 0.00 O +ATOM 3027 CB THR A 220 125.434 -8.235 -8.152 1.00 0.00 C +ATOM 3028 OG1 THR A 220 126.290 -9.173 -7.488 1.00 0.00 O +ATOM 3029 CG2 THR A 220 123.992 -8.732 -8.041 1.00 0.00 C +ATOM 3030 H THR A 220 124.429 -7.042 -10.509 1.00 0.00 H +ATOM 3031 HA THR A 220 126.820 -7.968 -9.675 1.00 0.00 H +ATOM 3032 HB THR A 220 125.503 -7.362 -7.735 1.00 0.00 H +ATOM 3033 HG1 THR A 220 126.043 -9.955 -7.669 1.00 0.00 H +ATOM 3034 HG21 THR A 220 123.751 -8.821 -7.106 1.00 0.00 H +ATOM 3035 HG22 THR A 220 123.397 -8.096 -8.468 1.00 0.00 H +ATOM 3036 HG23 THR A 220 123.912 -9.594 -8.479 1.00 0.00 H +ATOM 3037 N SER A 221 126.133 -10.408 -10.192 1.00 0.00 N +ATOM 3038 CA SER A 221 125.636 -11.724 -10.541 1.00 0.00 C +ATOM 3039 C SER A 221 125.382 -12.513 -9.258 1.00 0.00 C +ATOM 3040 O SER A 221 125.910 -12.222 -8.180 1.00 0.00 O +ATOM 3041 CB SER A 221 126.637 -12.461 -11.434 1.00 0.00 C +ATOM 3042 OG SER A 221 127.814 -12.736 -10.728 1.00 0.00 O +ATOM 3043 H SER A 221 126.932 -10.403 -9.873 1.00 0.00 H +ATOM 3044 HA SER A 221 124.807 -11.634 -11.037 1.00 0.00 H +ATOM 3045 HB2 SER A 221 126.245 -13.288 -11.754 1.00 0.00 H +ATOM 3046 HB3 SER A 221 126.840 -11.922 -12.215 1.00 0.00 H +ATOM 3047 HG SER A 221 127.785 -12.361 -9.977 1.00 0.00 H +ATOM 3048 N ASP A 222 124.518 -13.505 -9.375 1.00 0.00 N +ATOM 3049 CA ASP A 222 124.251 -14.403 -8.255 1.00 0.00 C +ATOM 3050 C ASP A 222 123.676 -15.683 -8.851 1.00 0.00 C +ATOM 3051 O ASP A 222 123.374 -15.772 -10.038 1.00 0.00 O +ATOM 3052 CB ASP A 222 123.309 -13.746 -7.233 1.00 0.00 C +ATOM 3053 CG ASP A 222 123.576 -14.195 -5.811 1.00 0.00 C +ATOM 3054 OD1 ASP A 222 124.149 -15.296 -5.593 1.00 0.00 O +ATOM 3055 OD2 ASP A 222 123.176 -13.478 -4.862 1.00 0.00 O +ATOM 3056 H ASP A 222 124.074 -13.680 -10.090 1.00 0.00 H +ATOM 3057 HA ASP A 222 125.060 -14.606 -7.760 1.00 0.00 H +ATOM 3058 HB2 ASP A 222 123.404 -12.782 -7.286 1.00 0.00 H +ATOM 3059 HB3 ASP A 222 122.391 -13.954 -7.466 1.00 0.00 H +ATOM 3060 N TRP A 223 123.532 -16.691 -8.016 1.00 0.00 N +ATOM 3061 CA TRP A 223 122.842 -17.892 -8.449 1.00 0.00 C +ATOM 3062 C TRP A 223 121.416 -17.599 -8.892 1.00 0.00 C +ATOM 3063 O TRP A 223 120.731 -16.742 -8.334 1.00 0.00 O +ATOM 3064 CB TRP A 223 122.804 -18.905 -7.303 1.00 0.00 C +ATOM 3065 CG TRP A 223 124.179 -19.163 -6.748 1.00 0.00 C +ATOM 3066 CD1 TRP A 223 124.625 -18.847 -5.523 1.00 0.00 C +ATOM 3067 CD2 TRP A 223 125.290 -19.727 -7.456 1.00 0.00 C +ATOM 3068 NE1 TRP A 223 125.954 -19.189 -5.409 1.00 0.00 N +ATOM 3069 CE2 TRP A 223 126.380 -19.745 -6.579 1.00 0.00 C +ATOM 3070 CE3 TRP A 223 125.449 -20.234 -8.737 1.00 0.00 C +ATOM 3071 CZ2 TRP A 223 127.629 -20.242 -6.939 1.00 0.00 C +ATOM 3072 CZ3 TRP A 223 126.706 -20.721 -9.105 1.00 0.00 C +ATOM 3073 CH2 TRP A 223 127.772 -20.716 -8.198 1.00 0.00 C +ATOM 3074 H TRP A 223 123.820 -16.704 -7.206 1.00 0.00 H +ATOM 3075 HA TRP A 223 123.330 -18.251 -9.207 1.00 0.00 H +ATOM 3076 HB2 TRP A 223 122.226 -18.575 -6.597 1.00 0.00 H +ATOM 3077 HB3 TRP A 223 122.420 -19.738 -7.619 1.00 0.00 H +ATOM 3078 HD1 TRP A 223 124.114 -18.456 -4.852 1.00 0.00 H +ATOM 3079 HE1 TRP A 223 126.440 -19.070 -4.709 1.00 0.00 H +ATOM 3080 HE3 TRP A 223 124.737 -20.249 -9.336 1.00 0.00 H +ATOM 3081 HZ2 TRP A 223 128.338 -20.248 -6.337 1.00 0.00 H +ATOM 3082 HZ3 TRP A 223 126.836 -21.053 -9.964 1.00 0.00 H +ATOM 3083 HH2 TRP A 223 128.599 -21.046 -8.467 1.00 0.00 H +ATOM 3084 N ASP A 224 120.963 -18.325 -9.899 1.00 0.00 N +ATOM 3085 CA ASP A 224 119.607 -18.167 -10.404 1.00 0.00 C +ATOM 3086 C ASP A 224 118.638 -18.727 -9.367 1.00 0.00 C +ATOM 3087 O ASP A 224 118.560 -19.946 -9.176 1.00 0.00 O +ATOM 3088 CB ASP A 224 119.501 -18.864 -11.757 1.00 0.00 C +ATOM 3089 CG ASP A 224 118.211 -18.590 -12.460 1.00 0.00 C +ATOM 3090 OD1 ASP A 224 117.286 -18.015 -11.858 1.00 0.00 O +ATOM 3091 OD2 ASP A 224 118.142 -18.926 -13.677 1.00 0.00 O +ATOM 3092 H ASP A 224 121.428 -18.921 -10.309 1.00 0.00 H +ATOM 3093 HA ASP A 224 119.380 -17.234 -10.544 1.00 0.00 H +ATOM 3094 HB2 ASP A 224 120.237 -18.578 -12.320 1.00 0.00 H +ATOM 3095 HB3 ASP A 224 119.597 -19.821 -11.630 1.00 0.00 H +ATOM 3096 N SER A 225 117.870 -17.833 -8.733 1.00 0.00 N +ATOM 3097 CA SER A 225 116.905 -18.297 -7.753 1.00 0.00 C +ATOM 3098 C SER A 225 115.638 -18.825 -8.403 1.00 0.00 C +ATOM 3099 O SER A 225 114.743 -19.271 -7.684 1.00 0.00 O +ATOM 3100 CB SER A 225 116.566 -17.200 -6.737 1.00 0.00 C +ATOM 3101 OG SER A 225 115.845 -16.137 -7.338 1.00 0.00 O +ATOM 3102 H SER A 225 117.895 -16.982 -8.855 1.00 0.00 H +ATOM 3103 HA SER A 225 117.324 -19.034 -7.281 1.00 0.00 H +ATOM 3104 HB2 SER A 225 116.043 -17.579 -6.013 1.00 0.00 H +ATOM 3105 HB3 SER A 225 117.384 -16.856 -6.346 1.00 0.00 H +ATOM 3106 HG SER A 225 116.340 -15.737 -7.887 1.00 0.00 H +ATOM 3107 N ASN A 226 115.521 -18.779 -9.736 1.00 0.00 N +ATOM 3108 CA ASN A 226 114.405 -19.419 -10.414 1.00 0.00 C +ATOM 3109 C ASN A 226 114.754 -20.782 -10.988 1.00 0.00 C +ATOM 3110 O ASN A 226 114.012 -21.300 -11.828 1.00 0.00 O +ATOM 3111 CB ASN A 226 113.836 -18.472 -11.461 1.00 0.00 C +ATOM 3112 CG ASN A 226 113.011 -17.398 -10.845 1.00 0.00 C +ATOM 3113 OD1 ASN A 226 112.080 -17.685 -10.102 1.00 0.00 O +ATOM 3114 ND2 ASN A 226 113.333 -16.156 -11.132 1.00 0.00 N +ATOM 3115 H ASN A 226 116.078 -18.382 -10.257 1.00 0.00 H +ATOM 3116 HA ASN A 226 113.718 -19.601 -9.754 1.00 0.00 H +ATOM 3117 HB2 ASN A 226 114.562 -18.073 -11.965 1.00 0.00 H +ATOM 3118 HB3 ASN A 226 113.296 -18.974 -12.091 1.00 0.00 H +ATOM 3119 HD21 ASN A 226 112.883 -15.506 -10.794 1.00 0.00 H +ATOM 3120 HD22 ASN A 226 113.994 -15.994 -11.658 1.00 0.00 H +ATOM 3121 N GLY A 227 115.841 -21.389 -10.522 1.00 0.00 N +ATOM 3122 CA GLY A 227 116.231 -22.721 -10.953 1.00 0.00 C +ATOM 3123 C GLY A 227 117.733 -22.845 -11.062 1.00 0.00 C +ATOM 3124 O GLY A 227 118.335 -22.182 -11.894 1.00 0.00 O +ATOM 3125 H GLY A 227 116.373 -21.037 -9.945 1.00 0.00 H +ATOM 3126 HA2 GLY A 227 115.895 -23.378 -10.324 1.00 0.00 H +ATOM 3127 HA3 GLY A 227 115.825 -22.917 -11.812 1.00 0.00 H +ATOM 3128 N ILE A 228 118.341 -23.709 -10.250 1.00 0.00 N +ATOM 3129 CA ILE A 228 119.792 -23.731 -10.159 1.00 0.00 C +ATOM 3130 C ILE A 228 120.391 -24.430 -11.372 1.00 0.00 C +ATOM 3131 O ILE A 228 121.536 -24.156 -11.722 1.00 0.00 O +ATOM 3132 CB ILE A 228 120.253 -24.323 -8.811 1.00 0.00 C +ATOM 3133 CG1 ILE A 228 121.735 -24.028 -8.589 1.00 0.00 C +ATOM 3134 CG2 ILE A 228 119.901 -25.810 -8.714 1.00 0.00 C +ATOM 3135 CD1 ILE A 228 122.119 -22.611 -8.512 1.00 0.00 C +ATOM 3136 H ILE A 228 117.936 -24.281 -9.752 1.00 0.00 H +ATOM 3137 HA ILE A 228 120.128 -22.821 -10.175 1.00 0.00 H +ATOM 3138 HB ILE A 228 119.772 -23.893 -8.086 1.00 0.00 H +ATOM 3139 HG12 ILE A 228 122.011 -24.462 -7.767 1.00 0.00 H +ATOM 3140 HG13 ILE A 228 122.237 -24.440 -9.309 1.00 0.00 H +ATOM 3141 HG21 ILE A 228 120.200 -26.159 -7.860 1.00 0.00 H +ATOM 3142 HG22 ILE A 228 118.940 -25.921 -8.789 1.00 0.00 H +ATOM 3143 HG23 ILE A 228 120.339 -26.294 -9.431 1.00 0.00 H +ATOM 3144 HD11 ILE A 228 123.076 -22.542 -8.370 1.00 0.00 H +ATOM 3145 HD12 ILE A 228 121.882 -22.166 -9.341 1.00 0.00 H +ATOM 3146 HD13 ILE A 228 121.652 -22.189 -7.774 1.00 0.00 H +ATOM 3147 N LEU A 229 119.649 -25.350 -12.001 1.00 0.00 N +ATOM 3148 CA LEU A 229 120.054 -26.007 -13.242 1.00 0.00 C +ATOM 3149 C LEU A 229 118.944 -25.822 -14.259 1.00 0.00 C +ATOM 3150 O LEU A 229 117.793 -25.568 -13.892 1.00 0.00 O +ATOM 3151 CB LEU A 229 120.282 -27.500 -13.072 1.00 0.00 C +ATOM 3152 CG LEU A 229 121.321 -27.973 -12.063 1.00 0.00 C +ATOM 3153 CD1 LEU A 229 121.402 -29.505 -12.114 1.00 0.00 C +ATOM 3154 CD2 LEU A 229 122.661 -27.355 -12.317 1.00 0.00 C +ATOM 3155 H LEU A 229 118.883 -25.611 -11.710 1.00 0.00 H +ATOM 3156 HA LEU A 229 120.891 -25.607 -13.525 1.00 0.00 H +ATOM 3157 HB2 LEU A 229 119.433 -27.901 -12.829 1.00 0.00 H +ATOM 3158 HB3 LEU A 229 120.528 -27.860 -13.938 1.00 0.00 H +ATOM 3159 HG LEU A 229 121.048 -27.691 -11.176 1.00 0.00 H +ATOM 3160 HD11 LEU A 229 122.062 -29.816 -11.474 1.00 0.00 H +ATOM 3161 HD12 LEU A 229 120.536 -29.883 -11.894 1.00 0.00 H +ATOM 3162 HD13 LEU A 229 121.660 -29.786 -13.006 1.00 0.00 H +ATOM 3163 HD21 LEU A 229 123.296 -27.677 -11.658 1.00 0.00 H +ATOM 3164 HD22 LEU A 229 122.966 -27.597 -13.205 1.00 0.00 H +ATOM 3165 HD23 LEU A 229 122.590 -26.390 -12.252 1.00 0.00 H +ATOM 3166 N ASP A 230 119.289 -26.020 -15.545 1.00 0.00 N +ATOM 3167 CA ASP A 230 118.315 -25.825 -16.617 1.00 0.00 C +ATOM 3168 C ASP A 230 117.054 -26.650 -16.381 1.00 0.00 C +ATOM 3169 O ASP A 230 115.938 -26.157 -16.575 1.00 0.00 O +ATOM 3170 CB ASP A 230 118.932 -26.218 -17.969 1.00 0.00 C +ATOM 3171 CG ASP A 230 120.078 -25.315 -18.391 1.00 0.00 C +ATOM 3172 OD1 ASP A 230 120.169 -24.179 -17.901 1.00 0.00 O +ATOM 3173 OD2 ASP A 230 120.876 -25.733 -19.270 1.00 0.00 O +ATOM 3174 H ASP A 230 120.071 -26.263 -15.807 1.00 0.00 H +ATOM 3175 HA ASP A 230 118.072 -24.886 -16.626 1.00 0.00 H +ATOM 3176 HB2 ASP A 230 119.251 -27.133 -17.918 1.00 0.00 H +ATOM 3177 HB3 ASP A 230 118.243 -26.195 -18.651 1.00 0.00 H +ATOM 3178 N GLU A 231 117.204 -27.876 -15.859 1.00 0.00 N +ATOM 3179 CA GLU A 231 116.051 -28.757 -15.704 1.00 0.00 C +ATOM 3180 C GLU A 231 115.152 -28.349 -14.549 1.00 0.00 C +ATOM 3181 O GLU A 231 114.067 -28.917 -14.417 1.00 0.00 O +ATOM 3182 CB GLU A 231 116.512 -30.194 -15.494 1.00 0.00 C +ATOM 3183 CG GLU A 231 117.351 -30.382 -14.236 1.00 0.00 C +ATOM 3184 CD GLU A 231 118.129 -31.676 -14.262 1.00 0.00 C +ATOM 3185 OE1 GLU A 231 117.610 -32.702 -13.780 1.00 0.00 O +ATOM 3186 OE2 GLU A 231 119.260 -31.675 -14.775 1.00 0.00 O +ATOM 3187 H GLU A 231 117.953 -28.206 -15.595 1.00 0.00 H +ATOM 3188 HA GLU A 231 115.534 -28.684 -16.521 1.00 0.00 H +ATOM 3189 HB2 GLU A 231 115.735 -30.772 -15.446 1.00 0.00 H +ATOM 3190 HB3 GLU A 231 117.029 -30.477 -16.265 1.00 0.00 H +ATOM 3191 HG2 GLU A 231 117.966 -29.638 -14.144 1.00 0.00 H +ATOM 3192 HG3 GLU A 231 116.772 -30.369 -13.458 1.00 0.00 H +ATOM 3193 N TYR A 232 115.581 -27.399 -13.718 1.00 0.00 N +ATOM 3194 CA TYR A 232 114.763 -26.864 -12.638 1.00 0.00 C +ATOM 3195 C TYR A 232 114.213 -25.474 -12.932 1.00 0.00 C +ATOM 3196 O TYR A 232 113.588 -24.863 -12.052 1.00 0.00 O +ATOM 3197 CB TYR A 232 115.578 -26.806 -11.343 1.00 0.00 C +ATOM 3198 CG TYR A 232 116.090 -28.129 -10.927 1.00 0.00 C +ATOM 3199 CD1 TYR A 232 117.442 -28.354 -10.726 1.00 0.00 C +ATOM 3200 CD2 TYR A 232 115.218 -29.184 -10.730 1.00 0.00 C +ATOM 3201 CE1 TYR A 232 117.900 -29.572 -10.336 1.00 0.00 C +ATOM 3202 CE2 TYR A 232 115.682 -30.423 -10.374 1.00 0.00 C +ATOM 3203 CZ TYR A 232 117.022 -30.617 -10.182 1.00 0.00 C +ATOM 3204 OH TYR A 232 117.503 -31.867 -9.837 1.00 0.00 O +ATOM 3205 H TYR A 232 116.363 -27.046 -13.769 1.00 0.00 H +ATOM 3206 HA TYR A 232 114.007 -27.465 -12.547 1.00 0.00 H +ATOM 3207 HB2 TYR A 232 116.324 -26.198 -11.463 1.00 0.00 H +ATOM 3208 HB3 TYR A 232 115.026 -26.440 -10.634 1.00 0.00 H +ATOM 3209 HD1 TYR A 232 118.046 -27.660 -10.860 1.00 0.00 H +ATOM 3210 HD2 TYR A 232 114.304 -29.051 -10.841 1.00 0.00 H +ATOM 3211 HE1 TYR A 232 118.807 -29.698 -10.173 1.00 0.00 H +ATOM 3212 HE2 TYR A 232 115.088 -31.130 -10.263 1.00 0.00 H +ATOM 3213 HH TYR A 232 116.961 -32.242 -9.316 1.00 0.00 H +ATOM 3214 N ALA A 233 114.442 -24.948 -14.133 1.00 0.00 N +ATOM 3215 CA ALA A 233 114.204 -23.533 -14.400 1.00 0.00 C +ATOM 3216 C ALA A 233 113.001 -23.256 -15.299 1.00 0.00 C +ATOM 3217 O ALA A 233 112.843 -22.123 -15.759 1.00 0.00 O +ATOM 3218 CB ALA A 233 115.467 -22.881 -14.973 1.00 0.00 C +ATOM 3219 H ALA A 233 114.736 -25.394 -14.807 1.00 0.00 H +ATOM 3220 HA ALA A 233 113.985 -23.134 -13.543 1.00 0.00 H +ATOM 3221 HB1 ALA A 233 115.297 -21.942 -15.146 1.00 0.00 H +ATOM 3222 HB2 ALA A 233 116.193 -22.965 -14.335 1.00 0.00 H +ATOM 3223 HB3 ALA A 233 115.712 -23.323 -15.801 1.00 0.00 H +ATOM 3224 N ALA A 234 112.149 -24.239 -15.560 1.00 0.00 N +ATOM 3225 CA ALA A 234 110.897 -23.935 -16.239 1.00 0.00 C +ATOM 3226 C ALA A 234 110.147 -22.875 -15.434 1.00 0.00 C +ATOM 3227 O ALA A 234 110.132 -22.937 -14.199 1.00 0.00 O +ATOM 3228 CB ALA A 234 110.035 -25.189 -16.351 1.00 0.00 C +ATOM 3229 H ALA A 234 112.271 -25.066 -15.359 1.00 0.00 H +ATOM 3230 HA ALA A 234 111.087 -23.608 -17.132 1.00 0.00 H +ATOM 3231 HB1 ALA A 234 109.205 -24.972 -16.805 1.00 0.00 H +ATOM 3232 HB2 ALA A 234 110.512 -25.866 -16.856 1.00 0.00 H +ATOM 3233 HB3 ALA A 234 109.839 -25.527 -15.463 1.00 0.00 H +ATOM 3234 N PRO A 235 109.512 -21.895 -16.087 1.00 0.00 N +ATOM 3235 CA PRO A 235 108.799 -20.867 -15.304 1.00 0.00 C +ATOM 3236 C PRO A 235 107.736 -21.443 -14.386 1.00 0.00 C +ATOM 3237 O PRO A 235 107.557 -20.947 -13.268 1.00 0.00 O +ATOM 3238 CB PRO A 235 108.204 -19.942 -16.377 1.00 0.00 C +ATOM 3239 CG PRO A 235 109.052 -20.178 -17.602 1.00 0.00 C +ATOM 3240 CD PRO A 235 109.439 -21.638 -17.538 1.00 0.00 C +ATOM 3241 HA PRO A 235 109.391 -20.402 -14.692 1.00 0.00 H +ATOM 3242 HB2 PRO A 235 107.273 -20.154 -16.547 1.00 0.00 H +ATOM 3243 HB3 PRO A 235 108.238 -19.013 -16.099 1.00 0.00 H +ATOM 3244 HG2 PRO A 235 108.558 -19.981 -18.414 1.00 0.00 H +ATOM 3245 HG3 PRO A 235 109.836 -19.607 -17.601 1.00 0.00 H +ATOM 3246 HD2 PRO A 235 108.781 -22.204 -17.971 1.00 0.00 H +ATOM 3247 HD3 PRO A 235 110.288 -21.805 -17.976 1.00 0.00 H +ATOM 3248 N ASP A 236 107.034 -22.487 -14.828 1.00 0.00 N +ATOM 3249 CA ASP A 236 105.989 -23.128 -14.040 1.00 0.00 C +ATOM 3250 C ASP A 236 106.537 -24.060 -12.967 1.00 0.00 C +ATOM 3251 O ASP A 236 105.768 -24.501 -12.108 1.00 0.00 O +ATOM 3252 CB ASP A 236 105.062 -23.925 -14.971 1.00 0.00 C +ATOM 3253 CG ASP A 236 104.234 -23.032 -15.885 1.00 0.00 C +ATOM 3254 OD1 ASP A 236 103.867 -21.922 -15.456 1.00 0.00 O +ATOM 3255 OD2 ASP A 236 103.947 -23.442 -17.031 1.00 0.00 O +ATOM 3256 H ASP A 236 107.154 -22.844 -15.601 1.00 0.00 H +ATOM 3257 HA ASP A 236 105.504 -22.421 -13.587 1.00 0.00 H +ATOM 3258 HB2 ASP A 236 105.595 -24.529 -15.512 1.00 0.00 H +ATOM 3259 HB3 ASP A 236 104.467 -24.474 -14.436 1.00 0.00 H +ATOM 3260 N GLY A 237 107.835 -24.349 -12.980 1.00 0.00 N +ATOM 3261 CA GLY A 237 108.399 -25.360 -12.117 1.00 0.00 C +ATOM 3262 C GLY A 237 108.153 -26.751 -12.667 1.00 0.00 C +ATOM 3263 O GLY A 237 107.749 -26.911 -13.822 1.00 0.00 O +ATOM 3264 H GLY A 237 108.407 -23.961 -13.492 1.00 0.00 H +ATOM 3265 HA2 GLY A 237 109.353 -25.211 -12.021 1.00 0.00 H +ATOM 3266 HA3 GLY A 237 108.010 -25.286 -11.231 1.00 0.00 H +ATOM 3267 N PRO A 238 108.388 -27.792 -11.852 1.00 0.00 N +ATOM 3268 CA PRO A 238 108.877 -27.658 -10.471 1.00 0.00 C +ATOM 3269 C PRO A 238 110.358 -27.328 -10.454 1.00 0.00 C +ATOM 3270 O PRO A 238 111.141 -27.888 -11.241 1.00 0.00 O +ATOM 3271 CB PRO A 238 108.645 -29.044 -9.872 1.00 0.00 C +ATOM 3272 CG PRO A 238 108.693 -29.973 -11.065 1.00 0.00 C +ATOM 3273 CD PRO A 238 108.096 -29.192 -12.206 1.00 0.00 C +ATOM 3274 HA PRO A 238 108.430 -26.948 -9.984 1.00 0.00 H +ATOM 3275 HB2 PRO A 238 109.328 -29.268 -9.220 1.00 0.00 H +ATOM 3276 HB3 PRO A 238 107.790 -29.095 -9.416 1.00 0.00 H +ATOM 3277 HG2 PRO A 238 109.604 -30.240 -11.263 1.00 0.00 H +ATOM 3278 HG3 PRO A 238 108.190 -30.785 -10.896 1.00 0.00 H +ATOM 3279 HD2 PRO A 238 108.496 -29.437 -13.055 1.00 0.00 H +ATOM 3280 HD3 PRO A 238 107.142 -29.349 -12.286 1.00 0.00 H +ATOM 3281 N ASP A 239 110.747 -26.419 -9.565 1.00 0.00 N +ATOM 3282 CA ASP A 239 112.152 -26.115 -9.369 1.00 0.00 C +ATOM 3283 C ASP A 239 112.758 -27.116 -8.384 1.00 0.00 C +ATOM 3284 O ASP A 239 112.117 -28.077 -7.948 1.00 0.00 O +ATOM 3285 CB ASP A 239 112.343 -24.657 -8.950 1.00 0.00 C +ATOM 3286 CG ASP A 239 111.966 -24.385 -7.487 1.00 0.00 C +ATOM 3287 OD1 ASP A 239 111.215 -25.172 -6.901 1.00 0.00 O +ATOM 3288 OD2 ASP A 239 112.394 -23.319 -6.981 1.00 0.00 O +ATOM 3289 H ASP A 239 110.210 -25.969 -9.067 1.00 0.00 H +ATOM 3290 HA ASP A 239 112.631 -26.211 -10.207 1.00 0.00 H +ATOM 3291 HB2 ASP A 239 113.270 -24.407 -9.089 1.00 0.00 H +ATOM 3292 HB3 ASP A 239 111.806 -24.090 -9.525 1.00 0.00 H +ATOM 3293 N ALA A 240 114.041 -26.935 -8.089 1.00 0.00 N +ATOM 3294 CA ALA A 240 114.718 -27.825 -7.160 1.00 0.00 C +ATOM 3295 C ALA A 240 114.183 -27.681 -5.739 1.00 0.00 C +ATOM 3296 O ALA A 240 114.100 -28.673 -5.020 1.00 0.00 O +ATOM 3297 CB ALA A 240 116.223 -27.578 -7.203 1.00 0.00 C +ATOM 3298 H ALA A 240 114.532 -26.308 -8.414 1.00 0.00 H +ATOM 3299 HA ALA A 240 114.540 -28.737 -7.438 1.00 0.00 H +ATOM 3300 HB1 ALA A 240 116.667 -28.175 -6.581 1.00 0.00 H +ATOM 3301 HB2 ALA A 240 116.553 -27.743 -8.100 1.00 0.00 H +ATOM 3302 HB3 ALA A 240 116.407 -26.658 -6.955 1.00 0.00 H +ATOM 3303 N VAL A 241 113.878 -26.457 -5.303 1.00 0.00 N +ATOM 3304 CA VAL A 241 113.307 -26.253 -3.973 1.00 0.00 C +ATOM 3305 C VAL A 241 112.090 -27.140 -3.795 1.00 0.00 C +ATOM 3306 O VAL A 241 111.976 -27.880 -2.816 1.00 0.00 O +ATOM 3307 CB VAL A 241 112.933 -24.778 -3.793 1.00 0.00 C +ATOM 3308 CG1 VAL A 241 112.132 -24.602 -2.476 1.00 0.00 C +ATOM 3309 CG2 VAL A 241 114.172 -23.976 -3.772 1.00 0.00 C +ATOM 3310 H VAL A 241 113.993 -25.737 -5.759 1.00 0.00 H +ATOM 3311 HA VAL A 241 113.962 -26.491 -3.299 1.00 0.00 H +ATOM 3312 HB VAL A 241 112.375 -24.477 -4.527 1.00 0.00 H +ATOM 3313 HG11 VAL A 241 111.896 -23.668 -2.363 1.00 0.00 H +ATOM 3314 HG12 VAL A 241 111.324 -25.137 -2.515 1.00 0.00 H +ATOM 3315 HG13 VAL A 241 112.675 -24.891 -1.726 1.00 0.00 H +ATOM 3316 HG21 VAL A 241 113.949 -23.039 -3.658 1.00 0.00 H +ATOM 3317 HG22 VAL A 241 114.733 -24.266 -3.036 1.00 0.00 H +ATOM 3318 HG23 VAL A 241 114.649 -24.095 -4.608 1.00 0.00 H +ATOM 3319 N GLU A 242 111.178 -27.098 -4.767 1.00 0.00 N +ATOM 3320 CA GLU A 242 109.949 -27.875 -4.669 1.00 0.00 C +ATOM 3321 C GLU A 242 110.240 -29.365 -4.607 1.00 0.00 C +ATOM 3322 O GLU A 242 109.645 -30.102 -3.799 1.00 0.00 O +ATOM 3323 CB GLU A 242 109.045 -27.538 -5.859 1.00 0.00 C +ATOM 3324 CG GLU A 242 107.714 -28.282 -5.756 1.00 0.00 C +ATOM 3325 CD GLU A 242 106.713 -27.891 -6.817 1.00 0.00 C +ATOM 3326 OE1 GLU A 242 105.744 -28.653 -6.979 1.00 0.00 O +ATOM 3327 OE2 GLU A 242 106.862 -26.851 -7.477 1.00 0.00 O +ATOM 3328 H GLU A 242 111.253 -26.629 -5.484 1.00 0.00 H +ATOM 3329 HA GLU A 242 109.493 -27.642 -3.845 1.00 0.00 H +ATOM 3330 HB2 GLU A 242 108.885 -26.582 -5.888 1.00 0.00 H +ATOM 3331 HB3 GLU A 242 109.491 -27.776 -6.687 1.00 0.00 H +ATOM 3332 HG2 GLU A 242 107.881 -29.236 -5.816 1.00 0.00 H +ATOM 3333 HG3 GLU A 242 107.327 -28.116 -4.882 1.00 0.00 H +ATOM 3334 N ARG A 243 111.118 -29.843 -5.487 1.00 0.00 N +ATOM 3335 CA ARG A 243 111.402 -31.271 -5.539 1.00 0.00 C +ATOM 3336 C ARG A 243 112.128 -31.756 -4.288 1.00 0.00 C +ATOM 3337 O ARG A 243 111.816 -32.830 -3.760 1.00 0.00 O +ATOM 3338 CB ARG A 243 112.172 -31.592 -6.811 1.00 0.00 C +ATOM 3339 CG ARG A 243 111.295 -31.268 -7.986 1.00 0.00 C +ATOM 3340 CD ARG A 243 112.002 -31.528 -9.266 1.00 0.00 C +ATOM 3341 NE ARG A 243 112.376 -32.924 -9.319 1.00 0.00 N +ATOM 3342 CZ ARG A 243 113.049 -33.460 -10.318 1.00 0.00 C +ATOM 3343 NH1 ARG A 243 113.409 -32.701 -11.337 1.00 0.00 N +ATOM 3344 NH2 ARG A 243 113.360 -34.746 -10.297 1.00 0.00 N +ATOM 3345 H ARG A 243 111.553 -29.364 -6.054 1.00 0.00 H +ATOM 3346 HA ARG A 243 110.561 -31.753 -5.560 1.00 0.00 H +ATOM 3347 HB2 ARG A 243 112.992 -31.076 -6.849 1.00 0.00 H +ATOM 3348 HB3 ARG A 243 112.425 -32.528 -6.826 1.00 0.00 H +ATOM 3349 HG2 ARG A 243 110.485 -31.801 -7.946 1.00 0.00 H +ATOM 3350 HG3 ARG A 243 111.025 -30.337 -7.945 1.00 0.00 H +ATOM 3351 HD2 ARG A 243 111.430 -31.305 -10.017 1.00 0.00 H +ATOM 3352 HD3 ARG A 243 112.790 -30.967 -9.334 1.00 0.00 H +ATOM 3353 HE ARG A 243 112.147 -33.432 -8.664 1.00 0.00 H +ATOM 3354 HH11 ARG A 243 113.204 -31.866 -11.344 1.00 0.00 H +ATOM 3355 HH12 ARG A 243 113.848 -33.042 -11.993 1.00 0.00 H +ATOM 3356 HH21 ARG A 243 113.123 -35.235 -9.630 1.00 0.00 H +ATOM 3357 HH22 ARG A 243 113.799 -35.093 -10.950 1.00 0.00 H +ATOM 3358 N ILE A 244 113.066 -30.962 -3.773 1.00 0.00 N +ATOM 3359 CA ILE A 244 113.748 -31.329 -2.536 1.00 0.00 C +ATOM 3360 C ILE A 244 112.756 -31.391 -1.378 1.00 0.00 C +ATOM 3361 O ILE A 244 112.741 -32.356 -0.603 1.00 0.00 O +ATOM 3362 CB ILE A 244 114.889 -30.335 -2.254 1.00 0.00 C +ATOM 3363 CG1 ILE A 244 115.991 -30.429 -3.309 1.00 0.00 C +ATOM 3364 CG2 ILE A 244 115.425 -30.587 -0.851 1.00 0.00 C +ATOM 3365 CD1 ILE A 244 116.939 -29.280 -3.228 1.00 0.00 C +ATOM 3366 H ILE A 244 113.319 -30.217 -4.120 1.00 0.00 H +ATOM 3367 HA ILE A 244 114.136 -32.213 -2.633 1.00 0.00 H +ATOM 3368 HB ILE A 244 114.545 -29.429 -2.304 1.00 0.00 H +ATOM 3369 HG12 ILE A 244 116.479 -31.259 -3.193 1.00 0.00 H +ATOM 3370 HG13 ILE A 244 115.591 -30.456 -4.192 1.00 0.00 H +ATOM 3371 HG21 ILE A 244 116.145 -29.965 -0.663 1.00 0.00 H +ATOM 3372 HG22 ILE A 244 114.713 -30.461 -0.205 1.00 0.00 H +ATOM 3373 HG23 ILE A 244 115.759 -31.496 -0.790 1.00 0.00 H +ATOM 3374 HD11 ILE A 244 117.622 -29.375 -3.911 1.00 0.00 H +ATOM 3375 HD12 ILE A 244 116.455 -28.451 -3.368 1.00 0.00 H +ATOM 3376 HD13 ILE A 244 117.357 -29.266 -2.353 1.00 0.00 H +ATOM 3377 N ALA A 245 111.932 -30.345 -1.232 1.00 0.00 N +ATOM 3378 CA ALA A 245 111.053 -30.253 -0.071 1.00 0.00 C +ATOM 3379 C ALA A 245 109.995 -31.336 -0.117 1.00 0.00 C +ATOM 3380 O ALA A 245 109.666 -31.919 0.911 1.00 0.00 O +ATOM 3381 CB ALA A 245 110.424 -28.868 0.036 1.00 0.00 C +ATOM 3382 H ALA A 245 111.871 -29.691 -1.787 1.00 0.00 H +ATOM 3383 HA ALA A 245 111.589 -30.390 0.726 1.00 0.00 H +ATOM 3384 HB1 ALA A 245 109.846 -28.834 0.814 1.00 0.00 H +ATOM 3385 HB2 ALA A 245 111.123 -28.201 0.124 1.00 0.00 H +ATOM 3386 HB3 ALA A 245 109.903 -28.687 -0.762 1.00 0.00 H +ATOM 3387 N ARG A 246 109.462 -31.644 -1.301 0.52 0.00 N +ATOM 3388 CA ARG A 246 108.509 -32.749 -1.407 0.52 0.00 C +ATOM 3389 C ARG A 246 109.141 -34.065 -0.969 0.52 0.00 C +ATOM 3390 O ARG A 246 108.550 -34.833 -0.195 0.52 0.00 O +ATOM 3391 CB ARG A 246 108.028 -32.895 -2.848 0.52 0.00 C +ATOM 3392 CG ARG A 246 106.776 -32.152 -3.190 0.52 0.00 C +ATOM 3393 CD ARG A 246 106.280 -32.534 -4.593 0.52 0.00 C +ATOM 3394 NE ARG A 246 105.680 -31.372 -5.242 0.52 0.00 N +ATOM 3395 CZ ARG A 246 104.505 -30.859 -4.893 0.52 0.00 C +ATOM 3396 NH1 ARG A 246 103.803 -31.422 -3.914 0.52 0.00 N +ATOM 3397 NH2 ARG A 246 104.026 -29.794 -5.515 0.52 0.00 N +ATOM 3398 H ARG A 246 109.634 -31.236 -2.038 0.52 0.00 H +ATOM 3399 HA ARG A 246 107.760 -32.546 -0.824 0.52 0.00 H +ATOM 3400 HB2 ARG A 246 108.735 -32.595 -3.440 0.52 0.00 H +ATOM 3401 HB3 ARG A 246 107.886 -33.837 -3.031 0.52 0.00 H +ATOM 3402 HG2 ARG A 246 106.089 -32.349 -2.535 0.52 0.00 H +ATOM 3403 HG3 ARG A 246 106.941 -31.197 -3.150 0.52 0.00 H +ATOM 3404 HD2 ARG A 246 107.019 -32.867 -5.126 0.52 0.00 H +ATOM 3405 HD3 ARG A 246 105.630 -33.251 -4.531 0.52 0.00 H +ATOM 3406 HE ARG A 246 106.111 -30.999 -5.886 0.52 0.00 H +ATOM 3407 HH11 ARG A 246 104.110 -32.116 -3.509 0.52 0.00 H +ATOM 3408 HH12 ARG A 246 103.042 -31.092 -3.686 0.52 0.00 H +ATOM 3409 HH21 ARG A 246 104.476 -29.429 -6.150 0.52 0.00 H +ATOM 3410 HH22 ARG A 246 103.265 -29.467 -5.284 0.52 0.00 H +ATOM 3411 N ASP A 247 110.340 -34.361 -1.470 0.52 0.00 N +ATOM 3412 CA ASP A 247 111.033 -35.578 -1.065 0.52 0.00 C +ATOM 3413 C ASP A 247 111.262 -35.581 0.445 0.52 0.00 C +ATOM 3414 O ASP A 247 110.909 -36.539 1.148 0.52 0.00 O +ATOM 3415 CB ASP A 247 112.365 -35.704 -1.818 0.52 0.00 C +ATOM 3416 CG ASP A 247 112.267 -36.559 -3.066 0.52 0.00 C +ATOM 3417 OD1 ASP A 247 111.197 -37.113 -3.331 0.52 0.00 O +ATOM 3418 OD2 ASP A 247 113.279 -36.697 -3.766 0.52 0.00 O +ATOM 3419 H ASP A 247 110.764 -33.875 -2.039 0.52 0.00 H +ATOM 3420 HA ASP A 247 110.481 -36.343 -1.290 0.52 0.00 H +ATOM 3421 HB2 ASP A 247 112.676 -34.819 -2.063 0.52 0.00 H +ATOM 3422 HB3 ASP A 247 113.031 -36.084 -1.224 0.52 0.00 H +ATOM 3423 N TYR A 248 111.812 -34.482 0.967 1.00 0.00 N +ATOM 3424 CA TYR A 248 112.056 -34.383 2.406 1.00 0.00 C +ATOM 3425 C TYR A 248 110.809 -34.679 3.225 1.00 0.00 C +ATOM 3426 O TYR A 248 110.862 -35.440 4.196 1.00 0.00 O +ATOM 3427 CB TYR A 248 112.579 -32.998 2.737 1.00 0.00 C +ATOM 3428 CG TYR A 248 112.924 -32.775 4.170 1.00 0.00 C +ATOM 3429 CD1 TYR A 248 114.148 -33.178 4.669 1.00 0.00 C +ATOM 3430 CD2 TYR A 248 112.009 -32.177 5.043 1.00 0.00 C +ATOM 3431 CE1 TYR A 248 114.483 -32.932 6.008 1.00 0.00 C +ATOM 3432 CE2 TYR A 248 112.334 -31.936 6.359 1.00 0.00 C +ATOM 3433 CZ TYR A 248 113.560 -32.320 6.837 1.00 0.00 C +ATOM 3434 OH TYR A 248 113.889 -32.071 8.150 1.00 0.00 O +ATOM 3435 H TYR A 248 112.048 -33.792 0.511 1.00 0.00 H +ATOM 3436 HA TYR A 248 112.717 -35.053 2.640 1.00 0.00 H +ATOM 3437 HB2 TYR A 248 113.368 -32.829 2.199 1.00 0.00 H +ATOM 3438 HB3 TYR A 248 111.912 -32.345 2.474 1.00 0.00 H +ATOM 3439 HD1 TYR A 248 114.753 -33.615 4.114 1.00 0.00 H +ATOM 3440 HD2 TYR A 248 111.167 -31.938 4.729 1.00 0.00 H +ATOM 3441 HE1 TYR A 248 115.318 -33.178 6.336 1.00 0.00 H +ATOM 3442 HE2 TYR A 248 111.725 -31.515 6.921 1.00 0.00 H +ATOM 3443 HH TYR A 248 114.725 -32.040 8.229 1.00 0.00 H +ATOM 3444 N LEU A 249 109.692 -34.054 2.872 1.00 0.00 N +ATOM 3445 CA LEU A 249 108.482 -34.210 3.662 1.00 0.00 C +ATOM 3446 C LEU A 249 107.890 -35.596 3.528 1.00 0.00 C +ATOM 3447 O LEU A 249 107.167 -36.032 4.420 1.00 0.00 O +ATOM 3448 CB LEU A 249 107.458 -33.144 3.274 1.00 0.00 C +ATOM 3449 CG LEU A 249 107.853 -31.714 3.651 1.00 0.00 C +ATOM 3450 CD1 LEU A 249 106.866 -30.700 3.072 1.00 0.00 C +ATOM 3451 CD2 LEU A 249 107.923 -31.559 5.151 1.00 0.00 C +ATOM 3452 H LEU A 249 109.615 -33.541 2.186 1.00 0.00 H +ATOM 3453 HA LEU A 249 108.723 -34.093 4.594 1.00 0.00 H +ATOM 3454 HB2 LEU A 249 107.313 -33.185 2.316 1.00 0.00 H +ATOM 3455 HB3 LEU A 249 106.612 -33.356 3.698 1.00 0.00 H +ATOM 3456 HG LEU A 249 108.730 -31.542 3.274 1.00 0.00 H +ATOM 3457 HD11 LEU A 249 107.137 -29.804 3.324 1.00 0.00 H +ATOM 3458 HD12 LEU A 249 106.856 -30.774 2.105 1.00 0.00 H +ATOM 3459 HD13 LEU A 249 105.978 -30.878 3.419 1.00 0.00 H +ATOM 3460 HD21 LEU A 249 108.174 -30.648 5.371 1.00 0.00 H +ATOM 3461 HD22 LEU A 249 107.056 -31.757 5.538 1.00 0.00 H +ATOM 3462 HD23 LEU A 249 108.584 -32.172 5.509 1.00 0.00 H +ATOM 3463 N ALA A 250 108.210 -36.318 2.469 1.00 0.00 N +ATOM 3464 CA ALA A 250 107.760 -37.697 2.353 1.00 0.00 C +ATOM 3465 C ALA A 250 108.627 -38.651 3.147 1.00 0.00 C +ATOM 3466 O ALA A 250 108.263 -39.820 3.297 1.00 0.00 O +ATOM 3467 CB ALA A 250 107.788 -38.133 0.888 1.00 0.00 C +ATOM 3468 H ALA A 250 108.683 -36.034 1.810 1.00 0.00 H +ATOM 3469 HA ALA A 250 106.858 -37.729 2.708 1.00 0.00 H +ATOM 3470 HB1 ALA A 250 107.487 -39.052 0.818 1.00 0.00 H +ATOM 3471 HB2 ALA A 250 107.202 -37.561 0.369 1.00 0.00 H +ATOM 3472 HB3 ALA A 250 108.693 -38.063 0.546 1.00 0.00 H +ATOM 3473 N ARG A 251 109.771 -38.187 3.639 1.00 0.00 N +ATOM 3474 CA ARG A 251 110.782 -39.026 4.238 1.00 0.00 C +ATOM 3475 C ARG A 251 111.138 -38.665 5.676 1.00 0.00 C +ATOM 3476 O ARG A 251 112.037 -39.308 6.235 1.00 0.00 O +ATOM 3477 CB ARG A 251 112.082 -38.906 3.438 1.00 0.00 C +ATOM 3478 CG ARG A 251 112.021 -39.563 2.060 1.00 0.00 C +ATOM 3479 CD ARG A 251 113.241 -39.188 1.227 1.00 0.00 C +ATOM 3480 NE ARG A 251 113.264 -39.842 -0.085 1.00 0.00 N +ATOM 3481 CZ ARG A 251 114.125 -40.794 -0.429 1.00 0.00 C +ATOM 3482 NH1 ARG A 251 115.041 -41.210 0.427 1.00 0.00 N +ATOM 3483 NH2 ARG A 251 114.073 -41.327 -1.637 1.00 0.00 N +ATOM 3484 H ARG A 251 109.979 -37.353 3.630 1.00 0.00 H +ATOM 3485 HA ARG A 251 110.401 -39.918 4.232 1.00 0.00 H +ATOM 3486 HB2 ARG A 251 112.300 -37.967 3.330 1.00 0.00 H +ATOM 3487 HB3 ARG A 251 112.803 -39.308 3.947 1.00 0.00 H +ATOM 3488 HG2 ARG A 251 111.975 -40.527 2.158 1.00 0.00 H +ATOM 3489 HG3 ARG A 251 111.213 -39.286 1.601 1.00 0.00 H +ATOM 3490 HD2 ARG A 251 113.258 -38.226 1.103 1.00 0.00 H +ATOM 3491 HD3 ARG A 251 114.045 -39.426 1.715 1.00 0.00 H +ATOM 3492 HE ARG A 251 112.684 -39.594 -0.669 1.00 0.00 H +ATOM 3493 HH11 ARG A 251 115.083 -40.864 1.213 1.00 0.00 H +ATOM 3494 HH12 ARG A 251 115.595 -41.826 0.198 1.00 0.00 H +ATOM 3495 HH21 ARG A 251 113.482 -41.058 -2.201 1.00 0.00 H +ATOM 3496 HH22 ARG A 251 114.630 -41.943 -1.860 1.00 0.00 H +ATOM 3497 N THR A 252 110.468 -37.690 6.296 1.00 0.00 N +ATOM 3498 CA THR A 252 110.890 -37.142 7.577 1.00 0.00 C +ATOM 3499 C THR A 252 109.696 -36.922 8.483 1.00 0.00 C +ATOM 3500 O THR A 252 108.631 -36.492 8.037 1.00 0.00 O +ATOM 3501 CB THR A 252 111.569 -35.783 7.329 1.00 0.00 C +ATOM 3502 OG1 THR A 252 112.548 -35.923 6.305 1.00 0.00 O +ATOM 3503 CG2 THR A 252 112.228 -35.269 8.601 1.00 0.00 C +ATOM 3504 H THR A 252 109.754 -37.330 5.980 1.00 0.00 H +ATOM 3505 HA THR A 252 111.500 -37.766 8.001 1.00 0.00 H +ATOM 3506 HB THR A 252 110.894 -35.144 7.053 1.00 0.00 H +ATOM 3507 HG1 THR A 252 112.799 -35.163 6.051 1.00 0.00 H +ATOM 3508 HG21 THR A 252 112.649 -34.413 8.424 1.00 0.00 H +ATOM 3509 HG22 THR A 252 111.557 -35.162 9.293 1.00 0.00 H +ATOM 3510 HG23 THR A 252 112.899 -35.904 8.898 1.00 0.00 H +ATOM 3511 N ARG A 253 109.900 -37.200 9.761 1.00 0.00 N +ATOM 3512 CA ARG A 253 108.914 -36.846 10.768 1.00 0.00 C +ATOM 3513 C ARG A 253 108.965 -35.349 11.002 1.00 0.00 C +ATOM 3514 O ARG A 253 110.025 -34.815 11.341 1.00 0.00 O +ATOM 3515 CB ARG A 253 109.187 -37.590 12.069 1.00 0.00 C +ATOM 3516 CG ARG A 253 108.817 -39.073 11.933 1.00 0.00 C +ATOM 3517 CD ARG A 253 108.959 -39.807 13.226 1.00 0.00 C +ATOM 3518 NE ARG A 253 107.904 -39.418 14.160 1.00 0.00 N +ATOM 3519 CZ ARG A 253 107.724 -39.979 15.347 1.00 0.00 C +ATOM 3520 NH1 ARG A 253 108.531 -40.946 15.743 1.00 0.00 N +ATOM 3521 NH2 ARG A 253 106.744 -39.571 16.126 1.00 0.00 N +ATOM 3522 H ARG A 253 110.602 -37.593 10.066 1.00 0.00 H +ATOM 3523 HA ARG A 253 108.031 -37.099 10.456 1.00 0.00 H +ATOM 3524 HB2 ARG A 253 110.124 -37.506 12.305 1.00 0.00 H +ATOM 3525 HB3 ARG A 253 108.676 -37.189 12.790 1.00 0.00 H +ATOM 3526 HG2 ARG A 253 107.903 -39.150 11.617 1.00 0.00 H +ATOM 3527 HG3 ARG A 253 109.384 -39.487 11.263 1.00 0.00 H +ATOM 3528 HD2 ARG A 253 108.920 -40.763 13.066 1.00 0.00 H +ATOM 3529 HD3 ARG A 253 109.827 -39.620 13.616 1.00 0.00 H +ATOM 3530 HE ARG A 253 107.368 -38.788 13.925 1.00 0.00 H +ATOM 3531 HH11 ARG A 253 109.170 -41.209 15.231 1.00 0.00 H +ATOM 3532 HH12 ARG A 253 108.418 -41.313 16.513 1.00 0.00 H +ATOM 3533 HH21 ARG A 253 106.221 -38.941 15.864 1.00 0.00 H +ATOM 3534 HH22 ARG A 253 106.627 -39.935 16.896 1.00 0.00 H +ATOM 3535 N VAL A 254 107.832 -34.692 10.780 1.00 0.00 N +ATOM 3536 CA VAL A 254 107.662 -33.248 10.914 1.00 0.00 C +ATOM 3537 C VAL A 254 106.317 -32.993 11.580 1.00 0.00 C +ATOM 3538 O VAL A 254 105.291 -33.523 11.140 1.00 0.00 O +ATOM 3539 CB VAL A 254 107.678 -32.644 9.497 1.00 0.00 C +ATOM 3540 CG1 VAL A 254 107.363 -31.163 9.522 1.00 0.00 C +ATOM 3541 CG2 VAL A 254 109.031 -32.915 8.785 1.00 0.00 C +ATOM 3542 H VAL A 254 107.110 -35.092 10.537 1.00 0.00 H +ATOM 3543 HA VAL A 254 108.366 -32.848 11.448 1.00 0.00 H +ATOM 3544 HB VAL A 254 106.980 -33.084 8.986 1.00 0.00 H +ATOM 3545 HG11 VAL A 254 107.381 -30.813 8.618 1.00 0.00 H +ATOM 3546 HG12 VAL A 254 106.482 -31.026 9.904 1.00 0.00 H +ATOM 3547 HG13 VAL A 254 108.024 -30.700 10.060 1.00 0.00 H +ATOM 3548 HG21 VAL A 254 109.014 -32.525 7.897 1.00 0.00 H +ATOM 3549 HG22 VAL A 254 109.752 -32.518 9.298 1.00 0.00 H +ATOM 3550 HG23 VAL A 254 109.174 -33.872 8.714 1.00 0.00 H +ATOM 3551 N ALA A 255 106.296 -32.155 12.617 1.00 0.00 N +ATOM 3552 CA ALA A 255 105.027 -31.875 13.260 1.00 0.00 C +ATOM 3553 C ALA A 255 104.084 -31.215 12.271 1.00 0.00 C +ATOM 3554 O ALA A 255 104.465 -30.285 11.555 1.00 0.00 O +ATOM 3555 CB ALA A 255 105.266 -30.953 14.451 1.00 0.00 C +ATOM 3556 H ALA A 255 106.981 -31.755 12.949 1.00 0.00 H +ATOM 3557 HA ALA A 255 104.625 -32.703 13.567 1.00 0.00 H +ATOM 3558 HB1 ALA A 255 104.421 -30.761 14.887 1.00 0.00 H +ATOM 3559 HB2 ALA A 255 105.863 -31.386 15.081 1.00 0.00 H +ATOM 3560 HB3 ALA A 255 105.666 -30.125 14.144 1.00 0.00 H +ATOM 3561 N GLN A 256 102.846 -31.694 12.244 1.00 0.00 N +ATOM 3562 CA GLN A 256 101.821 -31.215 11.341 1.00 0.00 C +ATOM 3563 C GLN A 256 100.587 -30.916 12.161 1.00 0.00 C +ATOM 3564 O GLN A 256 100.279 -31.629 13.118 1.00 0.00 O +ATOM 3565 CB GLN A 256 101.491 -32.297 10.303 1.00 0.00 C +ATOM 3566 CG GLN A 256 102.656 -32.610 9.370 1.00 0.00 C +ATOM 3567 CD GLN A 256 102.600 -34.017 8.804 1.00 0.00 C +ATOM 3568 OE1 GLN A 256 101.667 -34.384 8.098 1.00 0.00 O +ATOM 3569 NE2 GLN A 256 103.605 -34.811 9.123 1.00 0.00 N +ATOM 3570 H GLN A 256 102.577 -32.323 12.765 1.00 0.00 H +ATOM 3571 HA GLN A 256 102.127 -30.421 10.876 1.00 0.00 H +ATOM 3572 HB2 GLN A 256 101.226 -33.109 10.764 1.00 0.00 H +ATOM 3573 HB3 GLN A 256 100.730 -32.009 9.775 1.00 0.00 H +ATOM 3574 HG2 GLN A 256 102.659 -31.972 8.639 1.00 0.00 H +ATOM 3575 HG3 GLN A 256 103.490 -32.493 9.851 1.00 0.00 H +ATOM 3576 HE21 GLN A 256 104.243 -34.519 9.621 1.00 0.00 H +ATOM 3577 HE22 GLN A 256 103.622 -35.620 8.833 1.00 0.00 H +ATOM 3578 N GLY A 257 99.865 -29.896 11.753 1.00 0.00 N +ATOM 3579 CA GLY A 257 98.667 -29.517 12.443 1.00 0.00 C +ATOM 3580 C GLY A 257 98.108 -28.219 11.926 1.00 0.00 C +ATOM 3581 O GLY A 257 98.729 -27.550 11.101 1.00 0.00 O +ATOM 3582 H GLY A 257 100.057 -29.408 11.071 1.00 0.00 H +ATOM 3583 HA2 GLY A 257 98.003 -30.217 12.345 1.00 0.00 H +ATOM 3584 HA3 GLY A 257 98.853 -29.434 13.391 1.00 0.00 H +ATOM 3585 N PRO A 258 96.930 -27.832 12.409 1.00 0.00 N +ATOM 3586 CA PRO A 258 96.275 -26.638 11.873 1.00 0.00 C +ATOM 3587 C PRO A 258 96.831 -25.375 12.512 1.00 0.00 C +ATOM 3588 O PRO A 258 97.153 -25.335 13.708 1.00 0.00 O +ATOM 3589 CB PRO A 258 94.801 -26.833 12.275 1.00 0.00 C +ATOM 3590 CG PRO A 258 94.892 -27.620 13.561 1.00 0.00 C +ATOM 3591 CD PRO A 258 96.059 -28.571 13.344 1.00 0.00 C +ATOM 3592 HA PRO A 258 96.406 -26.536 10.917 1.00 0.00 H +ATOM 3593 HB2 PRO A 258 94.351 -25.984 12.406 1.00 0.00 H +ATOM 3594 HB3 PRO A 258 94.305 -27.315 11.595 1.00 0.00 H +ATOM 3595 HG2 PRO A 258 95.047 -27.038 14.321 1.00 0.00 H +ATOM 3596 HG3 PRO A 258 94.070 -28.104 13.738 1.00 0.00 H +ATOM 3597 HD2 PRO A 258 96.516 -28.772 14.176 1.00 0.00 H +ATOM 3598 HD3 PRO A 258 95.767 -29.416 12.969 1.00 0.00 H +ATOM 3599 N VAL A 259 96.912 -24.328 11.702 1.00 0.00 N +ATOM 3600 CA VAL A 259 97.007 -22.957 12.176 1.00 0.00 C +ATOM 3601 C VAL A 259 95.902 -22.202 11.463 1.00 0.00 C +ATOM 3602 O VAL A 259 95.886 -22.138 10.227 1.00 0.00 O +ATOM 3603 CB VAL A 259 98.383 -22.337 11.894 1.00 0.00 C +ATOM 3604 CG1 VAL A 259 98.431 -20.888 12.318 1.00 0.00 C +ATOM 3605 CG2 VAL A 259 99.445 -23.143 12.632 1.00 0.00 C +ATOM 3606 H VAL A 259 96.913 -24.397 10.845 1.00 0.00 H +ATOM 3607 HA VAL A 259 96.907 -22.916 13.140 1.00 0.00 H +ATOM 3608 HB VAL A 259 98.552 -22.364 10.939 1.00 0.00 H +ATOM 3609 HG11 VAL A 259 99.310 -20.524 12.128 1.00 0.00 H +ATOM 3610 HG12 VAL A 259 97.761 -20.385 11.829 1.00 0.00 H +ATOM 3611 HG13 VAL A 259 98.253 -20.823 13.269 1.00 0.00 H +ATOM 3612 HG21 VAL A 259 100.319 -22.760 12.461 1.00 0.00 H +ATOM 3613 HG22 VAL A 259 99.264 -23.121 13.585 1.00 0.00 H +ATOM 3614 HG23 VAL A 259 99.429 -24.062 12.321 1.00 0.00 H +ATOM 3615 N GLY A 260 94.941 -21.690 12.223 1.00 0.00 N +ATOM 3616 CA GLY A 260 93.709 -21.288 11.580 1.00 0.00 C +ATOM 3617 C GLY A 260 93.129 -22.511 10.905 1.00 0.00 C +ATOM 3618 O GLY A 260 93.127 -23.620 11.461 1.00 0.00 O +ATOM 3619 H GLY A 260 94.981 -21.572 13.074 1.00 0.00 H +ATOM 3620 HA2 GLY A 260 93.086 -20.930 12.231 1.00 0.00 H +ATOM 3621 HA3 GLY A 260 93.876 -20.587 10.931 1.00 0.00 H +ATOM 3622 N GLY A 261 92.640 -22.319 9.684 1.00 0.00 N +ATOM 3623 CA GLY A 261 92.163 -23.407 8.858 1.00 0.00 C +ATOM 3624 C GLY A 261 93.214 -24.078 7.997 1.00 0.00 C +ATOM 3625 O GLY A 261 92.878 -24.944 7.180 1.00 0.00 O +ATOM 3626 H GLY A 261 92.578 -21.545 9.314 1.00 0.00 H +ATOM 3627 HA2 GLY A 261 91.761 -24.077 9.433 1.00 0.00 H +ATOM 3628 HA3 GLY A 261 91.460 -23.070 8.280 1.00 0.00 H +ATOM 3629 N ALA A 262 94.483 -23.717 8.155 1.00 0.00 N +ATOM 3630 CA ALA A 262 95.533 -24.130 7.230 1.00 0.00 C +ATOM 3631 C ALA A 262 96.315 -25.321 7.760 1.00 0.00 C +ATOM 3632 O ALA A 262 96.749 -25.335 8.915 1.00 0.00 O +ATOM 3633 CB ALA A 262 96.518 -22.979 7.022 1.00 0.00 C +ATOM 3634 H ALA A 262 94.760 -23.224 8.803 1.00 0.00 H +ATOM 3635 HA ALA A 262 95.101 -24.378 6.397 1.00 0.00 H +ATOM 3636 HB1 ALA A 262 97.215 -23.256 6.407 1.00 0.00 H +ATOM 3637 HB2 ALA A 262 96.049 -22.214 6.655 1.00 0.00 H +ATOM 3638 HB3 ALA A 262 96.916 -22.736 7.872 1.00 0.00 H +ATOM 3639 N GLN A 263 96.519 -26.316 6.903 1.00 0.00 N +ATOM 3640 CA GLN A 263 97.455 -27.380 7.224 1.00 0.00 C +ATOM 3641 C GLN A 263 98.860 -26.798 7.314 1.00 0.00 C +ATOM 3642 O GLN A 263 99.361 -26.192 6.355 1.00 0.00 O +ATOM 3643 CB GLN A 263 97.449 -28.438 6.123 1.00 0.00 C +ATOM 3644 CG GLN A 263 96.201 -29.268 6.029 1.00 0.00 C +ATOM 3645 CD GLN A 263 95.889 -29.652 4.603 1.00 0.00 C +ATOM 3646 OE1 GLN A 263 95.047 -29.033 3.960 1.00 0.00 O +ATOM 3647 NE2 GLN A 263 96.571 -30.670 4.094 1.00 0.00 N +ATOM 3648 H GLN A 263 96.130 -26.392 6.140 1.00 0.00 H +ATOM 3649 HA GLN A 263 97.193 -27.782 8.067 1.00 0.00 H +ATOM 3650 HB2 GLN A 263 97.589 -27.996 5.271 1.00 0.00 H +ATOM 3651 HB3 GLN A 263 98.203 -29.032 6.263 1.00 0.00 H +ATOM 3652 HG2 GLN A 263 96.305 -30.070 6.565 1.00 0.00 H +ATOM 3653 HG3 GLN A 263 95.455 -28.773 6.401 1.00 0.00 H +ATOM 3654 HE21 GLN A 263 97.154 -31.080 4.575 1.00 0.00 H +ATOM 3655 HE22 GLN A 263 96.430 -30.919 3.283 1.00 0.00 H +ATOM 3656 N SER A 264 99.519 -27.037 8.446 1.00 0.00 N +ATOM 3657 CA SER A 264 100.796 -26.407 8.721 1.00 0.00 C +ATOM 3658 C SER A 264 101.819 -27.438 9.167 1.00 0.00 C +ATOM 3659 O SER A 264 101.483 -28.543 9.611 1.00 0.00 O +ATOM 3660 CB SER A 264 100.621 -25.324 9.783 1.00 0.00 C +ATOM 3661 OG SER A 264 99.649 -24.399 9.362 1.00 0.00 O +ATOM 3662 H SER A 264 99.239 -27.563 9.066 1.00 0.00 H +ATOM 3663 HA SER A 264 101.124 -25.996 7.906 1.00 0.00 H +ATOM 3664 HB2 SER A 264 100.355 -25.725 10.625 1.00 0.00 H +ATOM 3665 HB3 SER A 264 101.465 -24.872 9.938 1.00 0.00 H +ATOM 3666 HG SER A 264 99.036 -24.356 9.935 1.00 0.00 H +ATOM 3667 N ARG A 265 103.086 -27.061 9.029 0.66 0.00 N +ATOM 3668 CA ARG A 265 104.210 -27.909 9.378 0.66 0.00 C +ATOM 3669 C ARG A 265 105.312 -27.030 9.941 0.66 0.00 C +ATOM 3670 O ARG A 265 105.446 -25.868 9.561 0.66 0.00 O +ATOM 3671 CB ARG A 265 104.793 -28.627 8.143 0.66 0.00 C +ATOM 3672 CG ARG A 265 103.843 -29.579 7.477 0.66 0.00 C +ATOM 3673 CD ARG A 265 103.897 -29.398 5.964 0.66 0.00 C +ATOM 3674 NE ARG A 265 103.487 -28.054 5.588 0.66 0.00 N +ATOM 3675 CZ ARG A 265 102.287 -27.739 5.115 0.66 0.00 C +ATOM 3676 NH1 ARG A 265 101.362 -28.680 4.945 0.66 0.00 N +ATOM 3677 NH2 ARG A 265 102.013 -26.488 4.804 0.66 0.00 N +ATOM 3678 H ARG A 265 103.317 -26.291 8.724 0.66 0.00 H +ATOM 3679 HA ARG A 265 103.898 -28.572 10.014 0.66 0.00 H +ATOM 3680 HB2 ARG A 265 105.073 -27.960 7.496 0.66 0.00 H +ATOM 3681 HB3 ARG A 265 105.588 -29.114 8.410 0.66 0.00 H +ATOM 3682 HG2 ARG A 265 104.073 -30.492 7.709 0.66 0.00 H +ATOM 3683 HG3 ARG A 265 102.941 -29.424 7.797 0.66 0.00 H +ATOM 3684 HD2 ARG A 265 104.798 -29.566 5.646 0.66 0.00 H +ATOM 3685 HD3 ARG A 265 103.319 -30.048 5.536 0.66 0.00 H +ATOM 3686 HE ARG A 265 104.061 -27.420 5.678 0.66 0.00 H +ATOM 3687 HH11 ARG A 265 101.540 -29.498 5.142 0.66 0.00 H +ATOM 3688 HH12 ARG A 265 100.586 -28.470 4.638 0.66 0.00 H +ATOM 3689 HH21 ARG A 265 102.611 -25.878 4.908 0.66 0.00 H +ATOM 3690 HH22 ARG A 265 101.237 -26.281 4.497 0.66 0.00 H +ATOM 3691 N LEU A 266 106.116 -27.610 10.831 1.00 0.00 N +ATOM 3692 CA LEU A 266 107.235 -26.916 11.467 1.00 0.00 C +ATOM 3693 C LEU A 266 108.496 -27.723 11.205 1.00 0.00 C +ATOM 3694 O LEU A 266 108.640 -28.843 11.697 1.00 0.00 O +ATOM 3695 CB LEU A 266 106.976 -26.748 12.964 1.00 0.00 C +ATOM 3696 CG LEU A 266 107.928 -25.801 13.668 1.00 0.00 C +ATOM 3697 CD1 LEU A 266 107.934 -24.387 13.170 1.00 0.00 C +ATOM 3698 CD2 LEU A 266 107.588 -25.746 15.169 1.00 0.00 C +ATOM 3699 H LEU A 266 106.026 -28.427 11.085 1.00 0.00 H +ATOM 3700 HA LEU A 266 107.339 -26.025 11.097 1.00 0.00 H +ATOM 3701 HB2 LEU A 266 106.069 -26.428 13.089 1.00 0.00 H +ATOM 3702 HB3 LEU A 266 107.031 -27.618 13.389 1.00 0.00 H +ATOM 3703 HG LEU A 266 108.806 -26.169 13.483 1.00 0.00 H +ATOM 3704 HD11 LEU A 266 108.572 -23.866 13.682 1.00 0.00 H +ATOM 3705 HD12 LEU A 266 108.185 -24.375 12.233 1.00 0.00 H +ATOM 3706 HD13 LEU A 266 107.049 -24.004 13.272 1.00 0.00 H +ATOM 3707 HD21 LEU A 266 108.198 -25.140 15.617 1.00 0.00 H +ATOM 3708 HD22 LEU A 266 106.678 -25.431 15.283 1.00 0.00 H +ATOM 3709 HD23 LEU A 266 107.674 -26.633 15.553 1.00 0.00 H +ATOM 3710 N ILE A 267 109.396 -27.166 10.406 1.00 0.00 N +ATOM 3711 CA ILE A 267 110.518 -27.883 9.820 1.00 0.00 C +ATOM 3712 C ILE A 267 111.811 -27.359 10.419 1.00 0.00 C +ATOM 3713 O ILE A 267 111.994 -26.148 10.546 1.00 0.00 O +ATOM 3714 CB ILE A 267 110.502 -27.616 8.302 1.00 0.00 C +ATOM 3715 CG1 ILE A 267 109.241 -28.221 7.677 1.00 0.00 C +ATOM 3716 CG2 ILE A 267 111.758 -28.171 7.662 1.00 0.00 C +ATOM 3717 CD1 ILE A 267 108.949 -27.681 6.301 1.00 0.00 C +ATOM 3718 H ILE A 267 109.370 -26.336 10.183 1.00 0.00 H +ATOM 3719 HA ILE A 267 110.452 -28.835 9.996 1.00 0.00 H +ATOM 3720 HB ILE A 267 110.485 -26.659 8.144 1.00 0.00 H +ATOM 3721 HG12 ILE A 267 109.341 -29.184 7.626 1.00 0.00 H +ATOM 3722 HG13 ILE A 267 108.483 -28.045 8.256 1.00 0.00 H +ATOM 3723 HG21 ILE A 267 111.739 -27.998 6.708 1.00 0.00 H +ATOM 3724 HG22 ILE A 267 112.536 -27.743 8.052 1.00 0.00 H +ATOM 3725 HG23 ILE A 267 111.804 -29.128 7.816 1.00 0.00 H +ATOM 3726 HD11 ILE A 267 108.144 -28.096 5.954 1.00 0.00 H +ATOM 3727 HD12 ILE A 267 108.821 -26.721 6.350 1.00 0.00 H +ATOM 3728 HD13 ILE A 267 109.693 -27.878 5.711 1.00 0.00 H +ATOM 3729 N ASP A 268 112.712 -28.272 10.777 0.56 0.00 N +ATOM 3730 CA ASP A 268 114.051 -27.877 11.185 0.56 0.00 C +ATOM 3731 C ASP A 268 114.825 -27.422 9.950 0.56 0.00 C +ATOM 3732 O ASP A 268 115.075 -28.210 9.031 0.56 0.00 O +ATOM 3733 CB ASP A 268 114.777 -29.029 11.863 0.56 0.00 C +ATOM 3734 CG ASP A 268 116.135 -28.611 12.375 0.56 0.00 C +ATOM 3735 OD1 ASP A 268 117.134 -28.713 11.669 0.56 0.00 O +ATOM 3736 OD2 ASP A 268 116.230 -28.164 13.536 0.56 0.00 O +ATOM 3737 H ASP A 268 112.566 -29.119 10.790 0.56 0.00 H +ATOM 3738 HA ASP A 268 113.988 -27.151 11.825 0.56 0.00 H +ATOM 3739 HB2 ASP A 268 114.241 -29.360 12.600 0.56 0.00 H +ATOM 3740 HB3 ASP A 268 114.879 -29.761 11.235 0.56 0.00 H +ATOM 3741 N ALA A 269 115.198 -26.144 9.930 1.00 0.00 N +ATOM 3742 CA ALA A 269 115.786 -25.545 8.735 1.00 0.00 C +ATOM 3743 C ALA A 269 117.149 -26.140 8.396 1.00 0.00 C +ATOM 3744 O ALA A 269 117.425 -26.444 7.232 1.00 0.00 O +ATOM 3745 CB ALA A 269 115.905 -24.028 8.916 1.00 0.00 C +ATOM 3746 H ALA A 269 115.119 -25.608 10.598 1.00 0.00 H +ATOM 3747 HA ALA A 269 115.194 -25.742 7.992 1.00 0.00 H +ATOM 3748 HB1 ALA A 269 116.296 -23.637 8.119 1.00 0.00 H +ATOM 3749 HB2 ALA A 269 115.024 -23.649 9.063 1.00 0.00 H +ATOM 3750 HB3 ALA A 269 116.470 -23.837 9.681 1.00 0.00 H +ATOM 3751 N ALA A 270 118.017 -26.306 9.391 1.00 0.00 N +ATOM 3752 CA ALA A 270 119.327 -26.879 9.111 1.00 0.00 C +ATOM 3753 C ALA A 270 119.180 -28.269 8.526 1.00 0.00 C +ATOM 3754 O ALA A 270 119.958 -28.656 7.648 1.00 0.00 O +ATOM 3755 CB ALA A 270 120.154 -26.895 10.406 1.00 0.00 C +ATOM 3756 H ALA A 270 117.872 -26.099 10.213 1.00 0.00 H +ATOM 3757 HA ALA A 270 119.791 -26.337 8.454 1.00 0.00 H +ATOM 3758 HB1 ALA A 270 121.028 -27.275 10.227 1.00 0.00 H +ATOM 3759 HB2 ALA A 270 120.258 -25.988 10.735 1.00 0.00 H +ATOM 3760 HB3 ALA A 270 119.699 -27.431 11.074 1.00 0.00 H +ATOM 3761 N ASP A 271 118.229 -29.053 9.035 1.00 0.00 N +ATOM 3762 CA ASP A 271 118.087 -30.422 8.552 1.00 0.00 C +ATOM 3763 C ASP A 271 117.615 -30.452 7.111 1.00 0.00 C +ATOM 3764 O ASP A 271 118.141 -31.214 6.299 1.00 0.00 O +ATOM 3765 CB ASP A 271 117.098 -31.158 9.430 1.00 0.00 C +ATOM 3766 CG ASP A 271 117.135 -32.640 9.206 1.00 0.00 C +ATOM 3767 OD1 ASP A 271 116.100 -33.205 8.852 1.00 0.00 O +ATOM 3768 OD2 ASP A 271 118.217 -33.219 9.358 1.00 0.00 O +ATOM 3769 H ASP A 271 117.670 -28.818 9.645 1.00 0.00 H +ATOM 3770 HA ASP A 271 118.954 -30.855 8.591 1.00 0.00 H +ATOM 3771 HB2 ASP A 271 117.291 -30.968 10.361 1.00 0.00 H +ATOM 3772 HB3 ASP A 271 116.203 -30.828 9.253 1.00 0.00 H +ATOM 3773 N ILE A 272 116.606 -29.644 6.776 1.00 0.00 N +ATOM 3774 CA ILE A 272 116.112 -29.666 5.408 1.00 0.00 C +ATOM 3775 C ILE A 272 117.174 -29.144 4.445 1.00 0.00 C +ATOM 3776 O ILE A 272 117.294 -29.640 3.319 1.00 0.00 O +ATOM 3777 CB ILE A 272 114.758 -28.946 5.228 1.00 0.00 C +ATOM 3778 CG1 ILE A 272 114.134 -29.349 3.867 1.00 0.00 C +ATOM 3779 CG2 ILE A 272 114.932 -27.438 5.320 1.00 0.00 C +ATOM 3780 CD1 ILE A 272 112.705 -28.881 3.676 1.00 0.00 C +ATOM 3781 H ILE A 272 116.209 -29.096 7.307 1.00 0.00 H +ATOM 3782 HA ILE A 272 115.933 -30.594 5.191 1.00 0.00 H +ATOM 3783 HB ILE A 272 114.159 -29.216 5.941 1.00 0.00 H +ATOM 3784 HG12 ILE A 272 114.681 -28.987 3.152 1.00 0.00 H +ATOM 3785 HG13 ILE A 272 114.161 -30.315 3.783 1.00 0.00 H +ATOM 3786 HG21 ILE A 272 114.072 -27.005 5.205 1.00 0.00 H +ATOM 3787 HG22 ILE A 272 115.296 -27.206 6.189 1.00 0.00 H +ATOM 3788 HG23 ILE A 272 115.540 -27.139 4.625 1.00 0.00 H +ATOM 3789 HD11 ILE A 272 112.384 -29.168 2.807 1.00 0.00 H +ATOM 3790 HD12 ILE A 272 112.144 -29.262 4.370 1.00 0.00 H +ATOM 3791 HD13 ILE A 272 112.672 -27.913 3.729 1.00 0.00 H +ATOM 3792 N VAL A 273 117.933 -28.114 4.824 1.00 0.00 N +ATOM 3793 CA VAL A 273 118.981 -27.612 3.940 1.00 0.00 C +ATOM 3794 C VAL A 273 120.102 -28.622 3.752 1.00 0.00 C +ATOM 3795 O VAL A 273 120.583 -28.811 2.628 1.00 0.00 O +ATOM 3796 CB VAL A 273 119.480 -26.243 4.432 1.00 0.00 C +ATOM 3797 CG1 VAL A 273 120.747 -25.834 3.728 1.00 0.00 C +ATOM 3798 CG2 VAL A 273 118.361 -25.212 4.260 1.00 0.00 C +ATOM 3799 H VAL A 273 117.859 -27.700 5.574 1.00 0.00 H +ATOM 3800 HA VAL A 273 118.602 -27.482 3.057 1.00 0.00 H +ATOM 3801 HB VAL A 273 119.704 -26.300 5.374 1.00 0.00 H +ATOM 3802 HG11 VAL A 273 121.036 -24.969 4.058 1.00 0.00 H +ATOM 3803 HG12 VAL A 273 121.439 -26.492 3.898 1.00 0.00 H +ATOM 3804 HG13 VAL A 273 120.583 -25.777 2.774 1.00 0.00 H +ATOM 3805 HG21 VAL A 273 118.669 -24.345 4.569 1.00 0.00 H +ATOM 3806 HG22 VAL A 273 118.116 -25.153 3.323 1.00 0.00 H +ATOM 3807 HG23 VAL A 273 117.588 -25.484 4.779 1.00 0.00 H +ATOM 3808 N SER A 274 120.538 -29.283 4.824 0.61 0.00 N +ATOM 3809 CA SER A 274 121.523 -30.350 4.669 0.61 0.00 C +ATOM 3810 C SER A 274 121.008 -31.444 3.741 0.61 0.00 C +ATOM 3811 O SER A 274 121.729 -31.908 2.845 0.61 0.00 O +ATOM 3812 CB SER A 274 121.883 -30.932 6.027 0.61 0.00 C +ATOM 3813 OG SER A 274 122.582 -29.990 6.815 0.61 0.00 O +ATOM 3814 H SER A 274 120.283 -29.133 5.632 0.61 0.00 H +ATOM 3815 HA SER A 274 122.320 -29.970 4.268 0.61 0.00 H +ATOM 3816 HB2 SER A 274 121.076 -31.208 6.488 0.61 0.00 H +ATOM 3817 HB3 SER A 274 122.427 -31.726 5.908 0.61 0.00 H +ATOM 3818 HG SER A 274 122.181 -29.252 6.792 0.61 0.00 H +ATOM 3819 N PHE A 275 119.767 -31.884 3.959 1.00 0.00 N +ATOM 3820 CA PHE A 275 119.146 -32.839 3.047 1.00 0.00 C +ATOM 3821 C PHE A 275 119.191 -32.337 1.611 1.00 0.00 C +ATOM 3822 O PHE A 275 119.449 -33.109 0.683 1.00 0.00 O +ATOM 3823 CB PHE A 275 117.704 -33.048 3.488 1.00 0.00 C +ATOM 3824 CG PHE A 275 116.924 -33.986 2.607 1.00 0.00 C +ATOM 3825 CD1 PHE A 275 116.198 -33.501 1.551 1.00 0.00 C +ATOM 3826 CD2 PHE A 275 116.872 -35.339 2.887 1.00 0.00 C +ATOM 3827 CE1 PHE A 275 115.480 -34.323 0.735 1.00 0.00 C +ATOM 3828 CE2 PHE A 275 116.146 -36.200 2.077 1.00 0.00 C +ATOM 3829 CZ PHE A 275 115.425 -35.695 1.026 1.00 0.00 C +ATOM 3830 H PHE A 275 119.275 -31.644 4.622 1.00 0.00 H +ATOM 3831 HA PHE A 275 119.633 -33.677 3.076 1.00 0.00 H +ATOM 3832 HB2 PHE A 275 117.700 -33.392 4.395 1.00 0.00 H +ATOM 3833 HB3 PHE A 275 117.254 -32.189 3.508 1.00 0.00 H +ATOM 3834 HD1 PHE A 275 116.195 -32.586 1.387 1.00 0.00 H +ATOM 3835 HD2 PHE A 275 117.328 -35.675 3.625 1.00 0.00 H +ATOM 3836 HE1 PHE A 275 115.033 -33.980 -0.004 1.00 0.00 H +ATOM 3837 HE2 PHE A 275 116.148 -37.115 2.246 1.00 0.00 H +ATOM 3838 HZ PHE A 275 114.900 -36.261 0.507 1.00 0.00 H +ATOM 3839 N GLY A 276 118.926 -31.057 1.389 1.00 0.00 N +ATOM 3840 CA GLY A 276 118.893 -30.546 0.034 1.00 0.00 C +ATOM 3841 C GLY A 276 120.253 -30.510 -0.636 1.00 0.00 C +ATOM 3842 O GLY A 276 120.356 -30.770 -1.838 1.00 0.00 O +ATOM 3843 H GLY A 276 118.765 -30.476 2.003 1.00 0.00 H +ATOM 3844 HA2 GLY A 276 118.294 -31.095 -0.496 1.00 0.00 H +ATOM 3845 HA3 GLY A 276 118.522 -29.650 0.044 1.00 0.00 H +ATOM 3846 N ILE A 277 121.304 -30.170 0.118 1.00 0.00 N +ATOM 3847 CA ILE A 277 122.666 -30.229 -0.400 1.00 0.00 C +ATOM 3848 C ILE A 277 122.983 -31.649 -0.841 1.00 0.00 C +ATOM 3849 O ILE A 277 123.464 -31.879 -1.960 1.00 0.00 O +ATOM 3850 CB ILE A 277 123.661 -29.705 0.656 1.00 0.00 C +ATOM 3851 CG1 ILE A 277 123.381 -28.222 0.967 1.00 0.00 C +ATOM 3852 CG2 ILE A 277 125.080 -29.916 0.176 1.00 0.00 C +ATOM 3853 CD1 ILE A 277 124.117 -27.708 2.166 1.00 0.00 C +ATOM 3854 H ILE A 277 121.244 -29.903 0.933 1.00 0.00 H +ATOM 3855 HA ILE A 277 122.749 -29.655 -1.177 1.00 0.00 H +ATOM 3856 HB ILE A 277 123.546 -30.203 1.480 1.00 0.00 H +ATOM 3857 HG12 ILE A 277 123.623 -27.687 0.195 1.00 0.00 H +ATOM 3858 HG13 ILE A 277 122.428 -28.104 1.107 1.00 0.00 H +ATOM 3859 HG21 ILE A 277 125.700 -29.585 0.844 1.00 0.00 H +ATOM 3860 HG22 ILE A 277 125.236 -30.863 0.032 1.00 0.00 H +ATOM 3861 HG23 ILE A 277 125.215 -29.436 -0.656 1.00 0.00 H +ATOM 3862 HD11 ILE A 277 123.897 -26.774 2.305 1.00 0.00 H +ATOM 3863 HD12 ILE A 277 123.859 -28.220 2.948 1.00 0.00 H +ATOM 3864 HD13 ILE A 277 125.072 -27.797 2.022 1.00 0.00 H +ATOM 3865 N GLU A 278 122.703 -32.614 0.031 1.00 0.00 N +ATOM 3866 CA GLU A 278 122.941 -34.014 -0.311 1.00 0.00 C +ATOM 3867 C GLU A 278 122.123 -34.440 -1.528 1.00 0.00 C +ATOM 3868 O GLU A 278 122.606 -35.206 -2.383 1.00 0.00 O +ATOM 3869 CB GLU A 278 122.615 -34.864 0.914 1.00 0.00 C +ATOM 3870 CG GLU A 278 123.584 -34.676 2.035 1.00 0.00 C +ATOM 3871 CD GLU A 278 123.186 -35.391 3.312 1.00 0.00 C +ATOM 3872 OE1 GLU A 278 123.754 -35.051 4.370 1.00 0.00 O +ATOM 3873 OE2 GLU A 278 122.318 -36.285 3.274 1.00 0.00 O +ATOM 3874 H GLU A 278 122.379 -32.482 0.817 1.00 0.00 H +ATOM 3875 HA GLU A 278 123.871 -34.139 -0.556 1.00 0.00 H +ATOM 3876 HB2 GLU A 278 121.723 -34.644 1.225 1.00 0.00 H +ATOM 3877 HB3 GLU A 278 122.603 -35.799 0.658 1.00 0.00 H +ATOM 3878 HG2 GLU A 278 124.456 -34.994 1.754 1.00 0.00 H +ATOM 3879 HG3 GLU A 278 123.673 -33.728 2.219 1.00 0.00 H +ATOM 3880 N TRP A 279 120.876 -33.988 -1.604 1.00 0.00 N +ATOM 3881 CA TRP A 279 119.972 -34.375 -2.677 1.00 0.00 C +ATOM 3882 C TRP A 279 120.521 -33.916 -4.012 1.00 0.00 C +ATOM 3883 O TRP A 279 120.569 -34.690 -4.973 1.00 0.00 O +ATOM 3884 CB TRP A 279 118.630 -33.721 -2.380 1.00 0.00 C +ATOM 3885 CG TRP A 279 117.457 -34.126 -3.209 1.00 0.00 C +ATOM 3886 CD1 TRP A 279 116.504 -35.050 -2.866 1.00 0.00 C +ATOM 3887 CD2 TRP A 279 117.091 -33.621 -4.487 1.00 0.00 C +ATOM 3888 NE1 TRP A 279 115.548 -35.120 -3.846 1.00 0.00 N +ATOM 3889 CE2 TRP A 279 115.886 -34.260 -4.856 1.00 0.00 C +ATOM 3890 CE3 TRP A 279 117.643 -32.667 -5.343 1.00 0.00 C +ATOM 3891 CZ2 TRP A 279 115.237 -33.984 -6.064 1.00 0.00 C +ATOM 3892 CZ3 TRP A 279 117.001 -32.393 -6.547 1.00 0.00 C +ATOM 3893 CH2 TRP A 279 115.803 -33.054 -6.889 1.00 0.00 C +ATOM 3894 H TRP A 279 120.530 -33.446 -1.032 1.00 0.00 H +ATOM 3895 HA TRP A 279 119.874 -35.339 -2.726 1.00 0.00 H +ATOM 3896 HB2 TRP A 279 118.413 -33.896 -1.451 1.00 0.00 H +ATOM 3897 HB3 TRP A 279 118.740 -32.761 -2.469 1.00 0.00 H +ATOM 3898 HD1 TRP A 279 116.506 -35.554 -2.085 1.00 0.00 H +ATOM 3899 HE1 TRP A 279 114.850 -35.622 -3.829 1.00 0.00 H +ATOM 3900 HE3 TRP A 279 118.426 -32.222 -5.113 1.00 0.00 H +ATOM 3901 HZ2 TRP A 279 114.448 -34.418 -6.297 1.00 0.00 H +ATOM 3902 HZ3 TRP A 279 117.365 -31.768 -7.132 1.00 0.00 H +ATOM 3903 HH2 TRP A 279 115.388 -32.852 -7.696 1.00 0.00 H +ATOM 3904 N LEU A 280 120.970 -32.659 -4.089 1.00 0.00 N +ATOM 3905 CA LEU A 280 121.503 -32.129 -5.330 1.00 0.00 C +ATOM 3906 C LEU A 280 122.814 -32.805 -5.675 1.00 0.00 C +ATOM 3907 O LEU A 280 123.029 -33.171 -6.833 1.00 0.00 O +ATOM 3908 CB LEU A 280 121.705 -30.625 -5.228 1.00 0.00 C +ATOM 3909 CG LEU A 280 120.418 -29.812 -5.148 1.00 0.00 C +ATOM 3910 CD1 LEU A 280 120.718 -28.369 -4.675 1.00 0.00 C +ATOM 3911 CD2 LEU A 280 119.779 -29.752 -6.553 1.00 0.00 C +ATOM 3912 H LEU A 280 120.971 -32.104 -3.432 1.00 0.00 H +ATOM 3913 HA LEU A 280 120.862 -32.309 -6.036 1.00 0.00 H +ATOM 3914 HB2 LEU A 280 122.242 -30.436 -4.442 1.00 0.00 H +ATOM 3915 HB3 LEU A 280 122.214 -30.327 -5.998 1.00 0.00 H +ATOM 3916 HG LEU A 280 119.816 -30.234 -4.515 1.00 0.00 H +ATOM 3917 HD11 LEU A 280 119.891 -27.865 -4.629 1.00 0.00 H +ATOM 3918 HD12 LEU A 280 121.129 -28.395 -3.797 1.00 0.00 H +ATOM 3919 HD13 LEU A 280 121.322 -27.942 -5.302 1.00 0.00 H +ATOM 3920 HD21 LEU A 280 118.958 -29.236 -6.514 1.00 0.00 H +ATOM 3921 HD22 LEU A 280 120.396 -29.330 -7.172 1.00 0.00 H +ATOM 3922 HD23 LEU A 280 119.581 -30.651 -6.857 1.00 0.00 H +ATOM 3923 N GLU A 281 123.695 -33.000 -4.700 1.00 0.00 N +ATOM 3924 CA GLU A 281 125.011 -33.577 -4.994 1.00 0.00 C +ATOM 3925 C GLU A 281 124.942 -35.064 -5.326 1.00 0.00 C +ATOM 3926 O GLU A 281 125.828 -35.577 -6.033 1.00 0.00 O +ATOM 3927 CB GLU A 281 125.933 -33.324 -3.805 1.00 0.00 C +ATOM 3928 CG GLU A 281 126.309 -31.823 -3.720 1.00 0.00 C +ATOM 3929 CD GLU A 281 127.140 -31.407 -2.544 1.00 0.00 C +ATOM 3930 OE1 GLU A 281 127.509 -32.225 -1.694 1.00 0.00 O +ATOM 3931 OE2 GLU A 281 127.453 -30.194 -2.464 1.00 0.00 O +ATOM 3932 H GLU A 281 123.558 -32.810 -3.873 1.00 0.00 H +ATOM 3933 HA GLU A 281 125.363 -33.144 -5.787 1.00 0.00 H +ATOM 3934 HB2 GLU A 281 125.495 -33.600 -2.985 1.00 0.00 H +ATOM 3935 HB3 GLU A 281 126.737 -33.860 -3.892 1.00 0.00 H +ATOM 3936 HG2 GLU A 281 126.787 -31.584 -4.529 1.00 0.00 H +ATOM 3937 HG3 GLU A 281 125.489 -31.305 -3.711 1.00 0.00 H +ATOM 3938 N ALA A 282 123.869 -35.743 -4.908 1.00 0.00 N +ATOM 3939 CA ALA A 282 123.660 -37.135 -5.290 1.00 0.00 C +ATOM 3940 C ALA A 282 123.134 -37.251 -6.710 1.00 0.00 C +ATOM 3941 O ALA A 282 123.310 -38.299 -7.335 1.00 0.00 O +ATOM 3942 CB ALA A 282 122.693 -37.818 -4.321 1.00 0.00 C +ATOM 3943 H ALA A 282 123.255 -35.413 -4.404 1.00 0.00 H +ATOM 3944 HA ALA A 282 124.521 -37.580 -5.249 1.00 0.00 H +ATOM 3945 HB1 ALA A 282 122.565 -38.742 -4.589 1.00 0.00 H +ATOM 3946 HB2 ALA A 282 123.060 -37.790 -3.424 1.00 0.00 H +ATOM 3947 HB3 ALA A 282 121.840 -37.356 -4.336 1.00 0.00 H +ATOM 3948 N ARG A 283 122.514 -36.207 -7.246 1.00 0.00 N +ATOM 3949 CA ARG A 283 121.876 -36.272 -8.555 1.00 0.00 C +ATOM 3950 C ARG A 283 122.684 -35.644 -9.676 1.00 0.00 C +ATOM 3951 O ARG A 283 122.402 -35.928 -10.852 1.00 0.00 O +ATOM 3952 CB ARG A 283 120.506 -35.581 -8.510 1.00 0.00 C +ATOM 3953 CG ARG A 283 119.483 -36.436 -7.851 1.00 0.00 C +ATOM 3954 CD ARG A 283 118.224 -35.712 -7.447 1.00 0.00 C +ATOM 3955 NE ARG A 283 117.276 -36.654 -6.870 1.00 0.00 N +ATOM 3956 CZ ARG A 283 117.439 -37.260 -5.697 1.00 0.00 C +ATOM 3957 NH1 ARG A 283 116.518 -38.110 -5.260 1.00 0.00 N +ATOM 3958 NH2 ARG A 283 118.521 -37.032 -4.953 1.00 0.00 N +ATOM 3959 H ARG A 283 122.451 -35.440 -6.861 1.00 0.00 H +ATOM 3960 HA ARG A 283 121.795 -37.218 -8.752 1.00 0.00 H +ATOM 3961 HB2 ARG A 283 120.582 -34.740 -8.032 1.00 0.00 H +ATOM 3962 HB3 ARG A 283 120.220 -35.370 -9.412 1.00 0.00 H +ATOM 3963 HG2 ARG A 283 119.247 -37.159 -8.453 1.00 0.00 H +ATOM 3964 HG3 ARG A 283 119.876 -36.841 -7.062 1.00 0.00 H +ATOM 3965 HD2 ARG A 283 118.433 -35.016 -6.804 1.00 0.00 H +ATOM 3966 HD3 ARG A 283 117.830 -35.276 -8.219 1.00 0.00 H +ATOM 3967 HE ARG A 283 116.563 -36.831 -7.317 1.00 0.00 H +ATOM 3968 HH11 ARG A 283 115.818 -38.268 -5.735 1.00 0.00 H +ATOM 3969 HH12 ARG A 283 116.621 -38.503 -4.502 1.00 0.00 H +ATOM 3970 HH21 ARG A 283 119.126 -36.487 -5.229 1.00 0.00 H +ATOM 3971 HH22 ARG A 283 118.614 -37.430 -4.196 1.00 0.00 H +ATOM 3972 N HIS A 284 123.696 -34.838 -9.356 1.00 0.00 N +ATOM 3973 CA HIS A 284 124.396 -34.052 -10.359 1.00 0.00 C +ATOM 3974 C HIS A 284 125.897 -34.153 -10.140 1.00 0.00 C +ATOM 3975 O HIS A 284 126.383 -33.971 -9.022 1.00 0.00 O +ATOM 3976 CB HIS A 284 123.881 -32.606 -10.313 1.00 0.00 C +ATOM 3977 CG HIS A 284 122.397 -32.516 -10.480 1.00 0.00 C +ATOM 3978 ND1 HIS A 284 121.768 -32.804 -11.675 1.00 0.00 N +ATOM 3979 CD2 HIS A 284 121.413 -32.243 -9.596 1.00 0.00 C +ATOM 3980 CE1 HIS A 284 120.462 -32.691 -11.519 1.00 0.00 C +ATOM 3981 NE2 HIS A 284 120.220 -32.336 -10.269 1.00 0.00 N +ATOM 3982 H HIS A 284 123.992 -34.735 -8.555 1.00 0.00 H +ATOM 3983 HA HIS A 284 124.220 -34.397 -11.249 1.00 0.00 H +ATOM 3984 HB2 HIS A 284 124.132 -32.204 -9.467 1.00 0.00 H +ATOM 3985 HB3 HIS A 284 124.313 -32.090 -11.012 1.00 0.00 H +ATOM 3986 HD1 HIS A 284 122.165 -33.023 -12.406 1.00 0.00 H +ATOM 3987 HD2 HIS A 284 121.523 -32.031 -8.697 1.00 0.00 H +ATOM 3988 HE1 HIS A 284 119.821 -32.836 -12.177 1.00 0.00 H +ATOM 3989 HE2 HIS A 284 119.443 -32.188 -9.932 1.00 0.00 H +ATOM 3990 N ALA A 285 126.625 -34.483 -11.204 1.00 0.00 N +ATOM 3991 CA ALA A 285 128.063 -34.659 -11.083 1.00 0.00 C +ATOM 3992 C ALA A 285 128.717 -33.374 -10.591 1.00 0.00 C +ATOM 3993 O ALA A 285 128.218 -32.268 -10.816 1.00 0.00 O +ATOM 3994 CB ALA A 285 128.664 -35.059 -12.430 1.00 0.00 C +ATOM 3995 H ALA A 285 126.308 -34.608 -11.994 1.00 0.00 H +ATOM 3996 HA ALA A 285 128.230 -35.365 -10.439 1.00 0.00 H +ATOM 3997 HB1 ALA A 285 129.623 -35.173 -12.336 1.00 0.00 H +ATOM 3998 HB2 ALA A 285 128.267 -35.893 -12.727 1.00 0.00 H +ATOM 3999 HB3 ALA A 285 128.484 -34.365 -13.084 1.00 0.00 H +ATOM 4000 N ALA A 286 129.841 -33.530 -9.905 1.00 0.00 N +ATOM 4001 CA ALA A 286 130.648 -32.392 -9.481 1.00 0.00 C +ATOM 4002 C ALA A 286 131.425 -31.808 -10.652 1.00 0.00 C +ATOM 4003 O ALA A 286 131.309 -32.260 -11.794 1.00 0.00 O +ATOM 4004 CB ALA A 286 131.612 -32.802 -8.374 1.00 0.00 C +ATOM 4005 H ALA A 286 130.158 -34.295 -9.672 1.00 0.00 H +ATOM 4006 HA ALA A 286 130.046 -31.712 -9.140 1.00 0.00 H +ATOM 4007 HB1 ALA A 286 132.140 -32.035 -8.104 1.00 0.00 H +ATOM 4008 HB2 ALA A 286 131.109 -33.132 -7.613 1.00 0.00 H +ATOM 4009 HB3 ALA A 286 132.201 -33.501 -8.700 1.00 0.00 H +TER 4010 ALA A 286 +END diff --git a/examples/6w70.pdb b/examples/6w70.pdb new file mode 100644 index 0000000000000000000000000000000000000000..63c872d635016a749f599aca6ad6c2157926083a --- /dev/null +++ b/examples/6w70.pdb @@ -0,0 +1,3235 @@ +HEADER DE NOVO PROTEIN 18-MAR-20 XXXX +TITLE CRYSTAL STRUCTURE OF APIXABAN-BOUND ABLE +KEYWDS 4-HELIX BUNDLE, DE NOVO, LIGAND-BINDING, DE NOVO PROTEIN +EXPDTA X-RAY DIFFRACTION +AUTHOR N.F.POLIZZI +JRNL AUTH N.F.POLIZZI,W.F.DEGRADO +JRNL TITL A DEFINED STRUCTURAL UNIT ENABLES DE NOVO DESIGN OF +JRNL TITL 2 SMALL-MOLECULE-BINDING PROTEINS. +JRNL REF SCIENCE V. 369 1227 2020 +JRNL REFN ESSN 1095-9203 +JRNL PMID 32883865 +JRNL DOI 10.1126/SCIENCE.ABB8330 +SEQRES 1 A 126 SER VAL LYS SER GLU TYR ALA GLU ALA ALA ALA VAL GLY +SEQRES 2 A 126 GLN GLU ALA VAL ALA VAL PHE ASN THR MET LYS ALA ALA +SEQRES 3 A 126 PHE GLN ASN GLY ASP LYS GLU ALA VAL ALA GLN TYR LEU +SEQRES 4 A 126 ALA ARG LEU ALA SER LEU TYR THR ARG HIS GLU GLU LEU +SEQRES 5 A 126 LEU ASN ARG ILE LEU GLU LYS ALA ARG ARG GLU GLY ASN +SEQRES 6 A 126 LYS GLU ALA VAL THR LEU MET ASN GLU PHE THR ALA THR +SEQRES 7 A 126 PHE GLN THR GLY LYS SER ILE PHE ASN ALA MET VAL ALA +SEQRES 8 A 126 ALA PHE LYS ASN GLY ASP ASP ASP SER PHE GLU SER TYR +SEQRES 9 A 126 LEU GLN ALA LEU GLU LYS VAL THR ALA LYS GLY GLU THR +SEQRES 10 A 126 LEU ALA ASP GLN ILE ALA LYS ALA LEU +SEQRES 1 C 126 SER VAL LYS SER GLU TYR ALA GLU ALA ALA ALA VAL GLY +SEQRES 2 C 126 GLN GLU ALA VAL ALA VAL PHE ASN THR MET LYS ALA ALA +SEQRES 3 C 126 PHE GLN ASN GLY ASP LYS GLU ALA VAL ALA GLN TYR LEU +SEQRES 4 C 126 ALA ARG LEU ALA SER LEU TYR THR ARG HIS GLU GLU LEU +SEQRES 5 C 126 LEU ASN ARG ILE LEU GLU LYS ALA ARG ARG GLU GLY ASN +SEQRES 6 C 126 LYS GLU ALA VAL THR LEU MET ASN GLU PHE THR ALA THR +SEQRES 7 C 126 PHE GLN THR GLY LYS SER ILE PHE ASN ALA MET VAL ALA +SEQRES 8 C 126 ALA PHE LYS ASN GLY ASP ASP ASP SER PHE GLU SER TYR +SEQRES 9 C 126 LEU GLN ALA LEU GLU LYS VAL THR ALA LYS GLY GLU THR +SEQRES 10 C 126 LEU ALA ASP GLN ILE ALA LYS ALA LEU +HETNAM SO4 SULFATE ION +HETNAM ACT ACETATE ION +HETNAM GG2 1-(4-METHOXYPHENYL)-7-OXO-6-[4-(2-OXOPIPERIDIN-1-YL) +HETNAM 2 GG2 PHENYL]-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDINE- +HETNAM 3 GG2 3-CARBOXAMIDE +FORMUL 3 SO4 O4 S 2- +FORMUL 4 ACT 2(C2 H3 O2 1-) +FORMUL 5 GG2 2(C25 H25 N5 O4) +FORMUL 8 HOH *272(H2 O) +HELIX 1 AA1 SER A 1 ASN A 29 1 29 +HELIX 2 AA2 ASP A 31 GLU A 63 1 33 +HELIX 3 AA3 ASN A 65 GLY A 96 1 32 +HELIX 4 AA4 ASP A 97 LEU A 126 1 30 +HELIX 5 AA5 VAL C 2 ASN C 29 1 28 +HELIX 6 AA6 ASP C 31 GLU C 63 1 33 +HELIX 7 AA7 ASN C 65 ASN C 95 1 31 +HELIX 8 AA8 ASP C 97 LEU C 126 1 30 +SITE 1 AC1 4 THR A 70 ASN A 73 HOH A 418 HOH A 467 +SITE 1 AC2 3 SER A 84 ASN A 87 HOH A 435 +SITE 1 AC3 15 TYR A 6 ALA A 10 GLY A 13 GLN A 14 +SITE 2 AC3 15 TYR A 46 HIS A 49 ILE A 56 PHE A 75 +SITE 3 AC3 15 PHE A 79 THR A 112 GLU A 116 ALA A 119 +SITE 4 AC3 15 HOH A 408 HOH A 444 HOH A 509 +SITE 1 AC4 6 ALA A 91 LYS A 94 ASN A 95 HOH A 433 +SITE 2 AC4 6 HOH A 490 LYS C 94 +SITE 1 AC5 15 TYR C 6 ALA C 10 GLY C 13 GLN C 14 +SITE 2 AC5 15 TYR C 46 HIS C 49 ILE C 56 PHE C 75 +SITE 3 AC5 15 THR C 112 GLY C 115 GLU C 116 ALA C 119 +SITE 4 AC5 15 HOH C 310 HOH C 339 HOH C 371 +CRYST1 35.194 78.445 43.133 90.00 106.95 90.00 P 1 21 1 4 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 0.028414 0.000000 0.008662 0.00000 +SCALE2 0.000000 0.012748 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.024237 0.00000 +MODEL 1 +ATOM 1 N SER A 1 13.575 -6.718 18.494 1.00 27.06 N +ATOM 2 CA SER A 1 12.134 -6.776 18.458 1.00 88.09 C +ATOM 3 C SER A 1 11.659 -6.005 17.244 1.00121.41 C +ATOM 4 O SER A 1 12.471 -5.429 16.487 1.00 23.67 O +ATOM 5 CB SER A 1 11.555 -6.164 19.733 1.00 83.13 C +ATOM 6 OG SER A 1 12.023 -4.840 19.920 1.00 71.09 O +ATOM 7 N VAL A 2 10.339 -6.025 17.044 1.00 92.75 N +ANISOU 7 N VAL A 2 11212 12831 11198 264 -752 -447 N +ATOM 8 CA VAL A 2 9.735 -5.112 16.083 1.00 64.57 C +ANISOU 8 CA VAL A 2 7055 10366 7114 238 -757 -420 C +ATOM 9 C VAL A 2 10.016 -3.674 16.488 1.00 40.70 C +ANISOU 9 C VAL A 2 4103 7980 3383 104 -636 -350 C +ATOM 10 O VAL A 2 10.292 -2.823 15.643 1.00 31.47 O +ANISOU 10 O VAL A 2 2787 7110 2060 -37 -445 -578 O +ATOM 11 CB VAL A 2 8.230 -5.396 15.930 1.00 61.07 C +ANISOU 11 CB VAL A 2 6028 10281 6894 296 -799 -453 C +ATOM 12 CG1 VAL A 2 7.583 -4.357 15.016 1.00 59.08 C +ANISOU 12 CG1 VAL A 2 5531 10255 6663 304 -1026 -485 C +ATOM 13 CG2 VAL A 2 8.019 -6.795 15.379 1.00 59.89 C +ANISOU 13 CG2 VAL A 2 5631 10268 6855 326 -867 -454 C +ATOM 14 H VAL A 2 9.786 -6.547 17.444 1.00111.32 H +ATOM 15 HA VAL A 2 10.139 -5.261 15.213 1.00 77.51 H +ATOM 16 HB VAL A 2 7.805 -5.341 16.800 1.00 73.31 H +ATOM 17 HG11 VAL A 2 6.633 -4.542 14.951 1.00 70.92 H +ATOM 18 HG12 VAL A 2 7.724 -3.474 15.392 1.00 70.92 H +ATOM 19 HG13 VAL A 2 7.991 -4.412 14.138 1.00 70.92 H +ATOM 20 HG21 VAL A 2 7.067 -6.964 15.302 1.00 71.88 H +ATOM 21 HG22 VAL A 2 8.437 -6.857 14.506 1.00 71.88 H +ATOM 22 HG23 VAL A 2 8.421 -7.437 15.985 1.00 71.88 H +ATOM 23 N LYS A 3 9.982 -3.380 17.791 1.00 27.76 N +ANISOU 23 N LYS A 3 3054 5940 1552 -74 -324 34 N +ATOM 24 CA LYS A 3 10.229 -2.010 18.232 1.00 21.51 C +ANISOU 24 CA LYS A 3 2956 4144 1074 -150 -149 237 C +ATOM 25 C LYS A 3 11.659 -1.577 17.937 1.00 17.85 C +ANISOU 25 C LYS A 3 2797 3045 940 -328 119 455 C +ATOM 26 O LYS A 3 11.888 -0.484 17.406 1.00 16.71 O +ANISOU 26 O LYS A 3 2889 2485 974 -679 141 354 O +ATOM 27 CB LYS A 3 9.872 -1.842 19.711 1.00 22.69 C +ANISOU 27 CB LYS A 3 3365 4046 1209 36 -110 259 C +ATOM 28 CG LYS A 3 8.362 -1.779 19.948 1.00 23.39 C +ANISOU 28 CG LYS A 3 3808 3860 1221 158 87 136 C +ATOM 29 CD LYS A 3 7.976 -1.565 21.414 1.00 25.71 C +ANISOU 29 CD LYS A 3 4306 3858 1603 344 511 196 C +ATOM 30 CE LYS A 3 6.464 -1.509 21.512 1.00 27.59 C +ANISOU 30 CE LYS A 3 4780 3923 1779 498 727 202 C +ATOM 31 NZ LYS A 3 5.964 -1.399 22.909 1.00 30.51 N +ANISOU 31 NZ LYS A 3 5370 4051 2172 357 947 270 N +ATOM 32 H LYS A 3 9.822 -3.942 18.422 1.00 33.33 H +ATOM 33 HA LYS A 3 9.644 -1.418 17.734 1.00 25.84 H +ATOM 34 HB2 LYS A 3 10.224 -2.597 20.209 1.00 27.25 H +ATOM 35 HB3 LYS A 3 10.263 -1.017 20.039 1.00 27.25 H +ATOM 36 HG2 LYS A 3 7.996 -1.042 19.435 1.00 28.09 H +ATOM 37 HG3 LYS A 3 7.965 -2.615 19.657 1.00 28.09 H +ATOM 38 HD2 LYS A 3 8.302 -2.302 21.954 1.00 30.87 H +ATOM 39 HD3 LYS A 3 8.346 -0.728 21.736 1.00 30.87 H +ATOM 40 HE2 LYS A 3 6.147 -0.735 21.022 1.00 33.13 H +ATOM 41 HE3 LYS A 3 6.095 -2.319 21.128 1.00 33.13 H +ATOM 42 HZ1 LYS A 3 5.075 -1.370 22.913 1.00 36.63 H +ATOM 43 HZ2 LYS A 3 6.232 -2.102 23.384 1.00 36.63 H +ATOM 44 HZ3 LYS A 3 6.279 -0.658 23.288 1.00 36.63 H +ATOM 45 N SER A 4 12.653 -2.413 18.243 1.00 17.47 N +ANISOU 45 N SER A 4 2930 2594 1113 -439 58 563 N +ATOM 46 CA SER A 4 14.032 -1.993 18.008 1.00 18.76 C +ANISOU 46 CA SER A 4 2938 2419 1770 -136 -76 602 C +ATOM 47 C SER A 4 14.320 -1.850 16.513 1.00 17.42 C +ANISOU 47 C SER A 4 3036 2138 1446 -183 63 578 C +ATOM 48 O SER A 4 15.020 -0.920 16.089 1.00 16.29 O +ANISOU 48 O SER A 4 2922 1949 1317 -205 -26 549 O +ATOM 49 CB SER A 4 15.007 -2.977 18.652 1.00 23.06 C +ANISOU 49 CB SER A 4 3426 2534 2801 -186 -246 721 C +ATOM 50 OG SER A 4 14.875 -4.248 18.075 1.00 27.81 O +ANISOU 50 OG SER A 4 4059 2744 3764 -46 -296 1036 O +ATOM 51 H SER A 4 12.558 -3.201 18.575 1.00 20.99 H +ATOM 52 HA SER A 4 14.166 -1.129 18.427 1.00 22.53 H +ATOM 53 HB2 SER A 4 15.913 -2.660 18.515 1.00 27.69 H +ATOM 54 HB3 SER A 4 14.816 -3.038 19.601 1.00 27.69 H +ATOM 55 HG SER A 4 15.495 -4.749 18.339 1.00 33.40 H +ATOM 56 N GLU A 5 13.778 -2.761 15.697 1.00 16.58 N +ANISOU 56 N GLU A 5 2875 2044 1379 -330 106 423 N +ATOM 57 CA GLU A 5 13.904 -2.652 14.251 1.00 16.68 C +ANISOU 57 CA GLU A 5 2905 2136 1296 -427 238 289 C +ATOM 58 C GLU A 5 13.197 -1.408 13.726 1.00 14.23 C +ANISOU 58 C GLU A 5 2711 1885 811 -219 295 193 C +ATOM 59 O GLU A 5 13.749 -0.698 12.880 1.00 14.86 O +ANISOU 59 O GLU A 5 2898 1716 1031 -441 488 -2 O +ATOM 60 CB GLU A 5 13.410 -3.935 13.574 1.00 21.15 C +ANISOU 60 CB GLU A 5 3466 2507 2063 -294 424 21 C +ATOM 61 CG GLU A 5 14.219 -5.186 13.996 1.00 27.20 C +ANISOU 61 CG GLU A 5 4304 2940 3089 -395 1089 -97 C +ATOM 62 CD GLU A 5 13.545 -6.526 13.718 1.00 35.04 C +ANISOU 62 CD GLU A 5 5492 3562 4261 -506 1550 -414 C +ATOM 63 OE1 GLU A 5 13.044 -7.171 14.667 1.00 36.96 O +ANISOU 63 OE1 GLU A 5 5686 3718 4641 -579 1614 -307 O +ATOM 64 OE2 GLU A 5 13.545 -6.949 12.531 1.00 37.70 O +ANISOU 64 OE2 GLU A 5 5925 3765 4634 -401 1825 -825 O +ATOM 65 H GLU A 5 13.333 -3.449 15.959 1.00 19.92 H +ATOM 66 HA GLU A 5 14.841 -2.561 14.018 1.00 20.03 H +ATOM 67 HB2 GLU A 5 12.482 -4.082 13.816 1.00 25.40 H +ATOM 68 HB3 GLU A 5 13.490 -3.835 12.613 1.00 25.40 H +ATOM 69 HG2 GLU A 5 15.061 -5.182 13.515 1.00 32.66 H +ATOM 70 HG3 GLU A 5 14.382 -5.138 14.951 1.00 32.66 H +ATOM 71 N TYR A 6 12.017 -1.075 14.280 1.00 14.17 N +ANISOU 71 N TYR A 6 2588 1804 991 -251 134 151 N +ATOM 72 CA TYR A 6 11.321 0.148 13.931 1.00 12.78 C +ANISOU 72 CA TYR A 6 2291 1694 869 -286 76 112 C +ATOM 73 C TYR A 6 12.216 1.348 14.226 1.00 12.20 C +ANISOU 73 C TYR A 6 2266 1600 771 -155 231 381 C +ATOM 74 O TYR A 6 12.342 2.174 13.400 1.00 12.13 O +ANISOU 74 O TYR A 6 2231 1492 887 -311 209 221 O +ATOM 75 CB TYR A 6 9.999 0.320 14.688 1.00 13.07 C +ANISOU 75 CB TYR A 6 2412 1681 872 -275 -118 389 C +ATOM 76 CG TYR A 6 9.328 1.670 14.461 1.00 12.75 C +ANISOU 76 CG TYR A 6 2328 1654 861 -236 -43 512 C +ATOM 77 CD1 TYR A 6 9.680 2.757 15.190 1.00 14.40 C +ANISOU 77 CD1 TYR A 6 2613 1814 1046 -126 260 215 C +ATOM 78 CD2 TYR A 6 8.369 1.839 13.501 1.00 13.53 C +ANISOU 78 CD2 TYR A 6 2435 1736 970 -310 -57 514 C +ATOM 79 CE1 TYR A 6 9.101 3.989 14.996 1.00 14.02 C +ANISOU 79 CE1 TYR A 6 2472 1904 951 -145 181 355 C +ATOM 80 CE2 TYR A 6 7.792 3.070 13.304 1.00 13.71 C +ANISOU 80 CE2 TYR A 6 2407 1681 1120 -244 -5 394 C +ATOM 81 CZ TYR A 6 8.158 4.130 14.083 1.00 13.40 C +ANISOU 81 CZ TYR A 6 2328 1783 980 -93 -84 359 C +ATOM 82 OH TYR A 6 7.600 5.313 13.911 1.00 15.04 O +ANISOU 82 OH TYR A 6 2779 1871 1066 -202 -81 294 O +ATOM 83 H TYR A 6 11.604 -1.552 14.864 1.00 17.02 H +ATOM 84 HA TYR A 6 11.098 0.096 12.988 1.00 15.35 H +ATOM 85 HB2 TYR A 6 9.382 -0.369 14.397 1.00 15.70 H +ATOM 86 HB3 TYR A 6 10.171 0.232 15.639 1.00 15.70 H +ATOM 87 HD1 TYR A 6 10.335 2.667 15.844 1.00 17.31 H +ATOM 88 HD2 TYR A 6 8.106 1.116 12.978 1.00 16.26 H +ATOM 89 HE1 TYR A 6 9.372 4.719 15.505 1.00 16.85 H +ATOM 90 HE2 TYR A 6 7.151 3.182 12.639 1.00 16.47 H +ATOM 91 HH TYR A 6 7.075 5.290 13.256 1.00 18.07 H +ATOM 92 N ALA A 7 12.890 1.386 15.368 1.00 12.91 N +ANISOU 92 N ALA A 7 2381 1587 936 -253 375 392 N +ATOM 93 CA ALA A 7 13.686 2.565 15.718 1.00 13.06 C +ANISOU 93 CA ALA A 7 2399 1627 936 -125 177 168 C +ATOM 94 C ALA A 7 14.875 2.715 14.779 1.00 12.36 C +ANISOU 94 C ALA A 7 2175 1615 907 -70 253 182 C +ATOM 95 O ALA A 7 15.272 3.835 14.439 1.00 11.48 O +ANISOU 95 O ALA A 7 2237 1485 639 -194 137 58 O +ATOM 96 CB ALA A 7 14.138 2.443 17.166 1.00 12.94 C +ANISOU 96 CB ALA A 7 2459 1716 740 -148 -26 171 C +ATOM 97 H ALA A 7 12.906 0.755 15.952 1.00 15.51 H +ATOM 98 HA ALA A 7 13.150 3.370 15.640 1.00 15.69 H +ATOM 99 HB1 ALA A 7 14.664 3.224 17.399 1.00 15.54 H +ATOM 100 HB2 ALA A 7 13.356 2.388 17.737 1.00 15.54 H +ATOM 101 HB3 ALA A 7 14.675 1.641 17.263 1.00 15.54 H +ATOM 102 N GLU A 8 15.436 1.605 14.318 1.00 12.61 N +ANISOU 102 N GLU A 8 2252 1536 1005 -83 336 221 N +ATOM 103 CA GLU A 8 16.502 1.676 13.334 1.00 13.87 C +ANISOU 103 CA GLU A 8 2488 1644 1139 -45 539 155 C +ATOM 104 C GLU A 8 16.006 2.303 12.040 1.00 12.41 C +ANISOU 104 C GLU A 8 2409 1446 861 -66 570 128 C +ATOM 105 O GLU A 8 16.669 3.164 11.465 1.00 12.45 O +ANISOU 105 O GLU A 8 2334 1412 984 -315 364 18 O +ATOM 106 CB GLU A 8 17.074 0.281 13.084 1.00 16.09 C +ANISOU 106 CB GLU A 8 2277 2002 1834 72 466 -11 C +ATOM 107 CG GLU A 8 18.281 0.277 12.134 1.00 19.26 C +ANISOU 107 CG GLU A 8 2785 2422 2110 205 427 10 C +ATOM 108 CD GLU A 8 18.738 -1.110 11.703 1.00 23.31 C +ANISOU 108 CD GLU A 8 3247 2787 2824 237 489 -107 C +ATOM 109 OE1 GLU A 8 17.995 -2.101 11.832 1.00 22.67 O +ANISOU 109 OE1 GLU A 8 3315 2664 2634 294 241 35 O +ATOM 110 OE2 GLU A 8 19.880 -1.206 11.216 1.00 27.96 O +ANISOU 110 OE2 GLU A 8 3696 3130 3798 192 504 -478 O +ATOM 111 H GLU A 8 15.220 0.808 14.556 1.00 15.16 H +ATOM 112 HA GLU A 8 17.217 2.233 13.680 1.00 16.67 H +ATOM 113 HB2 GLU A 8 17.360 -0.096 13.931 1.00 19.33 H +ATOM 114 HB3 GLU A 8 16.383 -0.275 12.690 1.00 19.33 H +ATOM 115 HG2 GLU A 8 18.046 0.770 11.332 1.00 23.13 H +ATOM 116 HG3 GLU A 8 19.028 0.706 12.580 1.00 23.13 H +ATOM 117 N ALA A 9 14.848 1.871 11.560 1.00 12.39 N +ANISOU 117 N ALA A 9 2452 1488 768 -159 423 109 N +ATOM 118 CA ALA A 9 14.307 2.407 10.322 1.00 12.42 C +ANISOU 118 CA ALA A 9 2332 1608 778 -329 441 -83 C +ATOM 119 C ALA A 9 13.882 3.850 10.500 1.00 10.95 C +ANISOU 119 C ALA A 9 2005 1580 576 -176 266 -14 C +ATOM 120 O ALA A 9 14.038 4.666 9.590 1.00 11.36 O +ANISOU 120 O ALA A 9 2091 1628 599 -352 175 -96 O +ATOM 121 CB ALA A 9 13.131 1.547 9.877 1.00 13.29 C +ANISOU 121 CB ALA A 9 2454 1559 1038 -329 347 -119 C +ATOM 122 H ALA A 9 14.357 1.270 11.931 1.00 14.89 H +ATOM 123 HA ALA A 9 14.980 2.379 9.624 1.00 14.92 H +ATOM 124 HB1 ALA A 9 12.763 1.914 9.058 1.00 15.98 H +ATOM 125 HB2 ALA A 9 13.443 0.641 9.723 1.00 15.98 H +ATOM 126 HB3 ALA A 9 12.456 1.550 10.573 1.00 15.98 H +ATOM 127 N ALA A 10 13.394 4.204 11.694 1.00 10.97 N +ANISOU 127 N ALA A 10 2040 1479 648 -219 254 129 N +ATOM 128 CA ALA A 10 13.005 5.582 11.972 1.00 10.27 C +ANISOU 128 CA ALA A 10 1893 1507 502 -135 121 44 C +ATOM 129 C ALA A 10 14.195 6.523 11.835 1.00 10.20 C +ANISOU 129 C ALA A 10 1872 1482 522 -163 203 -66 C +ATOM 130 O ALA A 10 14.080 7.579 11.210 1.00 10.86 O +ANISOU 130 O ALA A 10 2008 1551 566 -163 188 135 O +ATOM 131 CB ALA A 10 12.402 5.672 13.369 1.00 10.69 C +ANISOU 131 CB ALA A 10 1923 1549 590 70 202 154 C +ATOM 132 H ALA A 10 13.280 3.666 12.355 1.00 13.18 H +ATOM 133 HA ALA A 10 12.330 5.860 11.334 1.00 12.34 H +ATOM 134 HB1 ALA A 10 12.140 6.590 13.541 1.00 12.85 H +ATOM 135 HB2 ALA A 10 11.626 5.092 13.416 1.00 12.85 H +ATOM 136 HB3 ALA A 10 13.065 5.390 14.018 1.00 12.85 H +ATOM 137 N ALA A 11 15.356 6.134 12.358 1.00 11.15 N +ANISOU 137 N ALA A 11 2130 1400 707 -140 167 -22 N +ATOM 138 CA ALA A 11 16.534 6.991 12.242 1.00 10.93 C +ANISOU 138 CA ALA A 11 1944 1428 781 -224 -27 75 C +ATOM 139 C ALA A 11 16.961 7.197 10.785 1.00 11.02 C +ANISOU 139 C ALA A 11 1889 1465 832 -268 139 74 C +ATOM 140 O ALA A 11 17.387 8.296 10.414 1.00 10.97 O +ANISOU 140 O ALA A 11 2115 1379 673 -169 231 57 O +ATOM 141 CB ALA A 11 17.685 6.435 13.086 1.00 11.70 C +ANISOU 141 CB ALA A 11 2100 1362 984 -261 -34 198 C +ATOM 142 H ALA A 11 15.487 5.394 12.777 1.00 13.40 H +ATOM 143 HA ALA A 11 16.306 7.865 12.595 1.00 13.14 H +ATOM 144 HB1 ALA A 11 18.451 7.025 13.004 1.00 14.06 H +ATOM 145 HB2 ALA A 11 17.402 6.387 14.013 1.00 14.06 H +ATOM 146 HB3 ALA A 11 17.914 5.549 12.764 1.00 14.06 H +ATOM 147 N VAL A 12 16.834 6.162 9.940 1.00 9.97 N +ANISOU 147 N VAL A 12 1674 1336 778 -230 -12 4 N +ATOM 148 CA VAL A 12 17.105 6.315 8.496 1.00 10.25 C +ANISOU 148 CA VAL A 12 1682 1445 767 -325 111 83 C +ATOM 149 C VAL A 12 16.091 7.271 7.866 1.00 9.75 C +ANISOU 149 C VAL A 12 1766 1448 491 -304 -15 56 C +ATOM 150 O VAL A 12 16.465 8.198 7.141 1.00 10.05 O +ANISOU 150 O VAL A 12 1686 1549 585 -261 126 19 O +ATOM 151 CB VAL A 12 17.096 4.940 7.788 1.00 10.98 C +ANISOU 151 CB VAL A 12 1948 1551 672 -335 -227 -93 C +ATOM 152 CG1 VAL A 12 17.242 5.119 6.251 1.00 12.56 C +ANISOU 152 CG1 VAL A 12 2226 1617 930 -22 120 12 C +ATOM 153 CG2 VAL A 12 18.185 4.044 8.365 1.00 12.79 C +ANISOU 153 CG2 VAL A 12 2320 1579 959 -445 211 29 C +ATOM 154 H VAL A 12 16.595 5.369 10.171 1.00 11.98 H +ATOM 155 HA VAL A 12 17.990 6.698 8.391 1.00 12.32 H +ATOM 156 HB VAL A 12 16.246 4.499 7.944 1.00 13.19 H +ATOM 157 HG11 VAL A 12 17.486 4.267 5.856 1.00 15.10 H +ATOM 158 HG12 VAL A 12 16.396 5.423 5.887 1.00 15.10 H +ATOM 159 HG13 VAL A 12 17.933 5.776 6.074 1.00 15.10 H +ATOM 160 HG21 VAL A 12 18.179 3.196 7.893 1.00 15.36 H +ATOM 161 HG22 VAL A 12 19.045 4.479 8.253 1.00 15.36 H +ATOM 162 HG23 VAL A 12 18.008 3.899 9.308 1.00 15.36 H +ATOM 163 N GLY A 13 14.799 7.103 8.192 1.00 9.34 N +ANISOU 163 N GLY A 13 1606 1420 523 -200 47 -3 N +ATOM 164 CA GLY A 13 13.795 8.005 7.663 1.00 10.85 C +ANISOU 164 CA GLY A 13 1821 1402 898 -207 210 -80 C +ATOM 165 C GLY A 13 13.970 9.443 8.121 1.00 9.59 C +ANISOU 165 C GLY A 13 1791 1349 502 -20 239 -19 C +ATOM 166 O GLY A 13 13.792 10.380 7.331 1.00 9.70 O +ANISOU 166 O GLY A 13 1824 1294 569 -70 107 53 O +ATOM 167 H GLY A 13 14.495 6.485 8.707 1.00 11.23 H +ATOM 168 HA2 GLY A 13 13.836 7.991 6.694 1.00 13.04 H +ATOM 169 HA3 GLY A 13 12.918 7.704 7.947 1.00 13.04 H +ATOM 170 N GLN A 14 14.360 9.634 9.391 1.00 10.04 N +ANISOU 170 N GLN A 14 1908 1403 502 -64 103 -114 N +ATOM 171 CA GLN A 14 14.593 10.965 9.932 1.00 10.29 C +ANISOU 171 CA GLN A 14 1922 1475 513 -56 151 -105 C +ATOM 172 C GLN A 14 15.758 11.625 9.218 1.00 10.34 C +ANISOU 172 C GLN A 14 1969 1376 584 -291 252 38 C +ATOM 173 O GLN A 14 15.716 12.825 8.918 1.00 10.09 O +ANISOU 173 O GLN A 14 1925 1301 607 -280 274 110 O +ATOM 174 CB GLN A 14 14.851 10.862 11.429 1.00 10.18 C +ANISOU 174 CB GLN A 14 1910 1476 482 -46 42 -37 C +ATOM 175 CG GLN A 14 13.625 10.452 12.234 1.00 10.01 C +ANISOU 175 CG GLN A 14 1790 1448 564 -132 331 -60 C +ATOM 176 CD GLN A 14 13.943 9.906 13.610 1.00 11.51 C +ANISOU 176 CD GLN A 14 2018 1794 560 -181 193 -3 C +ATOM 177 OE1 GLN A 14 15.083 9.705 13.957 1.00 13.13 O +ANISOU 177 OE1 GLN A 14 2313 2066 609 -203 10 53 O +ATOM 178 NE2 GLN A 14 12.903 9.654 14.393 1.00 13.34 N +ANISOU 178 NE2 GLN A 14 2335 2032 702 -331 296 -97 N +ATOM 179 H GLN A 14 14.496 9.001 9.958 1.00 12.07 H +ATOM 180 HA GLN A 14 13.808 11.521 9.804 1.00 12.37 H +ATOM 181 HB2 GLN A 14 15.542 10.198 11.582 1.00 12.24 H +ATOM 182 HB3 GLN A 14 15.144 11.727 11.755 1.00 12.24 H +ATOM 183 HG2 GLN A 14 13.055 11.228 12.350 1.00 12.03 H +ATOM 184 HG3 GLN A 14 13.149 9.762 11.746 1.00 12.03 H +ATOM 185 HE21 GLN A 14 12.105 9.802 14.109 1.00 16.03 H +ATOM 186 HE22 GLN A 14 13.027 9.343 15.185 1.00 16.03 H +ATOM 187 N GLU A 15 16.805 10.856 8.931 1.00 9.62 N +ANISOU 187 N GLU A 15 1934 1212 511 -218 67 -85 N +ATOM 188 CA GLU A 15 17.905 11.392 8.124 1.00 9.84 C +ANISOU 188 CA GLU A 15 1783 1441 514 -81 260 -7 C +ATOM 189 C GLU A 15 17.416 11.808 6.741 1.00 9.79 C +ANISOU 189 C GLU A 15 1711 1374 635 15 453 -14 C +ATOM 190 O GLU A 15 17.782 12.877 6.241 1.00 9.70 O +ANISOU 190 O GLU A 15 1705 1280 702 -155 259 -103 O +ATOM 191 CB GLU A 15 19.055 10.382 8.020 1.00 9.74 C +ANISOU 191 CB GLU A 15 1631 1630 440 -71 117 -34 C +ATOM 192 CG GLU A 15 20.254 11.032 7.315 1.00 12.12 C +ANISOU 192 CG GLU A 15 2028 1893 683 -140 168 -269 C +ATOM 193 CD GLU A 15 21.447 10.154 7.063 1.00 14.51 C +ANISOU 193 CD GLU A 15 2451 2210 854 -188 232 -351 C +ATOM 194 OE1 GLU A 15 21.554 9.090 7.686 1.00 15.66 O +ANISOU 194 OE1 GLU A 15 2690 2243 1016 158 -235 -224 O +ATOM 195 OE2 GLU A 15 22.294 10.545 6.234 1.00 16.49 O +ANISOU 195 OE2 GLU A 15 2332 2372 1560 -8 307 -367 O +ATOM 196 H GLU A 15 16.904 10.040 9.183 1.00 11.57 H +ATOM 197 HA GLU A 15 18.256 12.178 8.572 1.00 11.83 H +ATOM 198 HB2 GLU A 15 19.327 10.104 8.908 1.00 11.71 H +ATOM 199 HB3 GLU A 15 18.769 9.612 7.504 1.00 11.71 H +ATOM 200 HG2 GLU A 15 19.955 11.358 6.452 1.00 14.56 H +ATOM 201 HG3 GLU A 15 20.559 11.773 7.862 1.00 14.56 H +ATOM 202 N ALA A 16 16.621 10.958 6.097 1.00 9.83 N +ANISOU 202 N ALA A 16 1792 1345 599 -143 333 150 N +ATOM 203 CA ALA A 16 16.128 11.277 4.764 1.00 11.46 C +ANISOU 203 CA ALA A 16 2164 1525 666 -142 217 166 C +ATOM 204 C ALA A 16 15.343 12.584 4.754 1.00 9.99 C +ANISOU 204 C ALA A 16 1764 1547 485 -180 139 8 C +ATOM 205 O ALA A 16 15.492 13.405 3.839 1.00 10.04 O +ANISOU 205 O ALA A 16 1690 1640 483 -204 129 -14 O +ATOM 206 CB ALA A 16 15.274 10.120 4.256 1.00 11.52 C +ANISOU 206 CB ALA A 16 2184 1542 652 22 128 85 C +ATOM 207 H ALA A 16 16.356 10.200 6.406 1.00 11.82 H +ATOM 208 HA ALA A 16 16.880 11.391 4.162 1.00 13.78 H +ATOM 209 HB1 ALA A 16 14.965 10.325 3.360 1.00 13.85 H +ATOM 210 HB2 ALA A 16 15.811 9.312 4.244 1.00 13.85 H +ATOM 211 HB3 ALA A 16 14.515 10.003 4.849 1.00 13.85 H +ATOM 212 N VAL A 17 14.508 12.818 5.770 1.00 10.38 N +ANISOU 212 N VAL A 17 1869 1521 554 -93 288 77 N +ATOM 213 CA VAL A 17 13.733 14.049 5.826 1.00 10.09 C +ANISOU 213 CA VAL A 17 1733 1566 533 -31 217 -85 C +ATOM 214 C VAL A 17 14.655 15.254 5.991 1.00 9.79 C +ANISOU 214 C VAL A 17 1888 1355 478 -14 84 -5 C +ATOM 215 O VAL A 17 14.488 16.286 5.327 1.00 10.85 O +ANISOU 215 O VAL A 17 2107 1369 648 99 71 119 O +ATOM 216 CB VAL A 17 12.665 13.953 6.937 1.00 11.55 C +ANISOU 216 CB VAL A 17 1911 1678 799 182 234 83 C +ATOM 217 CG1 VAL A 17 12.022 15.296 7.209 1.00 12.23 C +ANISOU 217 CG1 VAL A 17 1871 1662 1115 68 404 222 C +ATOM 218 CG2 VAL A 17 11.612 12.937 6.569 1.00 13.16 C +ANISOU 218 CG2 VAL A 17 2140 1822 1039 177 210 457 C +ATOM 219 H VAL A 17 14.376 12.283 6.431 1.00 12.48 H +ATOM 220 HA VAL A 17 13.264 14.169 4.985 1.00 12.12 H +ATOM 221 HB VAL A 17 13.106 13.667 7.752 1.00 13.88 H +ATOM 222 HG11 VAL A 17 11.220 15.161 7.737 1.00 14.70 H +ATOM 223 HG12 VAL A 17 12.649 15.853 7.696 1.00 14.70 H +ATOM 224 HG13 VAL A 17 11.795 15.714 6.364 1.00 14.70 H +ATOM 225 HG21 VAL A 17 10.946 12.903 7.273 1.00 15.82 H +ATOM 226 HG22 VAL A 17 11.197 13.201 5.733 1.00 15.82 H +ATOM 227 HG23 VAL A 17 12.032 12.069 6.469 1.00 15.82 H +ATOM 228 N ALA A 18 15.625 15.160 6.893 1.00 10.01 N +ANISOU 228 N ALA A 18 1889 1401 514 -127 -1 175 N +ATOM 229 CA ALA A 18 16.543 16.263 7.132 1.00 9.96 C +ANISOU 229 CA ALA A 18 1926 1332 527 -57 219 36 C +ATOM 230 C ALA A 18 17.371 16.561 5.890 1.00 9.82 C +ANISOU 230 C ALA A 18 1879 1367 486 19 135 18 C +ATOM 231 O ALA A 18 17.573 17.717 5.521 1.00 10.84 O +ANISOU 231 O ALA A 18 2274 1232 612 -42 235 31 O +ATOM 232 CB ALA A 18 17.449 15.944 8.333 1.00 10.91 C +ANISOU 232 CB ALA A 18 2074 1461 612 -242 297 -1 C +ATOM 233 H ALA A 18 15.773 14.467 7.381 1.00 12.04 H +ATOM 234 HA ALA A 18 16.034 17.059 7.350 1.00 11.97 H +ATOM 235 HB1 ALA A 18 18.057 16.686 8.475 1.00 13.12 H +ATOM 236 HB2 ALA A 18 16.896 15.814 9.120 1.00 13.12 H +ATOM 237 HB3 ALA A 18 17.951 15.136 8.144 1.00 13.12 H +ATOM 238 N VAL A 19 17.873 15.517 5.235 1.00 10.13 N +ANISOU 238 N VAL A 19 1783 1457 609 -193 364 -150 N +ATOM 239 CA VAL A 19 18.662 15.709 4.022 1.00 10.05 C +ANISOU 239 CA VAL A 19 1667 1654 499 -15 272 -76 C +ATOM 240 C VAL A 19 17.827 16.363 2.925 1.00 10.42 C +ANISOU 240 C VAL A 19 1926 1506 527 -135 202 4 C +ATOM 241 O VAL A 19 18.313 17.229 2.206 1.00 11.10 O +ANISOU 241 O VAL A 19 2220 1384 615 -178 258 -10 O +ATOM 242 CB VAL A 19 19.282 14.370 3.591 1.00 11.16 C +ANISOU 242 CB VAL A 19 1881 1740 618 -48 397 -57 C +ATOM 243 CG1 VAL A 19 19.887 14.461 2.180 1.00 12.36 C +ANISOU 243 CG1 VAL A 19 2132 1626 938 -16 670 -187 C +ATOM 244 CG2 VAL A 19 20.349 13.952 4.586 1.00 11.66 C +ANISOU 244 CG2 VAL A 19 2008 1820 604 -72 336 -55 C +ATOM 245 H VAL A 19 17.773 14.696 5.469 1.00 12.18 H +ATOM 246 HA VAL A 19 19.390 16.322 4.210 1.00 12.08 H +ATOM 247 HB VAL A 19 18.581 13.699 3.570 1.00 13.41 H +ATOM 248 HG11 VAL A 19 20.459 13.692 2.031 1.00 14.85 H +ATOM 249 HG12 VAL A 19 19.169 14.470 1.528 1.00 14.85 H +ATOM 250 HG13 VAL A 19 20.406 15.277 2.111 1.00 14.85 H +ATOM 251 HG21 VAL A 19 20.695 13.082 4.332 1.00 14.02 H +ATOM 252 HG22 VAL A 19 21.064 14.608 4.577 1.00 14.02 H +ATOM 253 HG23 VAL A 19 19.955 13.905 5.471 1.00 14.02 H +ATOM 254 N PHE A 20 16.558 15.983 2.804 1.00 9.97 N +ANISOU 254 N PHE A 20 1736 1546 508 -202 173 105 N +ATOM 255 CA PHE A 20 15.692 16.617 1.809 1.00 10.80 C +ANISOU 255 CA PHE A 20 1823 1705 575 -182 306 36 C +ATOM 256 C PHE A 20 15.603 18.115 2.039 1.00 10.27 C +ANISOU 256 C PHE A 20 1831 1571 501 -99 148 125 C +ATOM 257 O PHE A 20 15.663 18.903 1.092 1.00 11.09 O +ANISOU 257 O PHE A 20 2154 1424 634 -140 309 -47 O +ATOM 258 CB PHE A 20 14.286 15.994 1.839 1.00 12.24 C +ANISOU 258 CB PHE A 20 1757 1875 1018 -405 76 227 C +ATOM 259 CG PHE A 20 13.279 16.699 0.919 1.00 14.09 C +ANISOU 259 CG PHE A 20 2184 2186 983 -484 -208 204 C +ATOM 260 CD1 PHE A 20 12.537 17.792 1.368 1.00 18.78 C +ANISOU 260 CD1 PHE A 20 2896 2575 1664 -88 -265 339 C +ATOM 261 CD2 PHE A 20 13.064 16.268 -0.376 1.00 16.98 C +ANISOU 261 CD2 PHE A 20 2321 2478 1653 -453 24 299 C +ATOM 262 CE1 PHE A 20 11.613 18.446 0.518 1.00 19.15 C +ANISOU 262 CE1 PHE A 20 2900 2629 1749 150 -231 374 C +ATOM 263 CE2 PHE A 20 12.170 16.942 -1.226 1.00 16.11 C +ANISOU 263 CE2 PHE A 20 1970 2453 1699 16 -172 454 C +ATOM 264 CZ PHE A 20 11.448 18.003 -0.758 1.00 18.33 C +ANISOU 264 CZ PHE A 20 2537 2595 1831 108 -71 359 C +ATOM 265 H PHE A 20 16.178 15.372 3.275 1.00 11.99 H +ATOM 266 HA PHE A 20 16.070 16.459 0.930 1.00 12.98 H +ATOM 267 HB2 PHE A 20 14.349 15.068 1.556 1.00 14.71 H +ATOM 268 HB3 PHE A 20 13.943 16.041 2.745 1.00 14.71 H +ATOM 269 HD1 PHE A 20 12.651 18.096 2.240 1.00 22.55 H +ATOM 270 HD2 PHE A 20 13.518 15.520 -0.690 1.00 20.40 H +ATOM 271 HE1 PHE A 20 11.123 19.172 0.829 1.00 23.01 H +ATOM 272 HE2 PHE A 20 12.070 16.665 -2.108 1.00 19.36 H +ATOM 273 HZ PHE A 20 10.838 18.427 -1.317 1.00 22.01 H +ATOM 274 N ASN A 21 15.463 18.532 3.307 1.00 10.74 N +ANISOU 274 N ASN A 21 1937 1625 517 -148 140 28 N +ATOM 275 CA ASN A 21 15.375 19.961 3.605 1.00 11.51 C +ANISOU 275 CA ASN A 21 2096 1702 577 80 240 -54 C +ATOM 276 C ASN A 21 16.668 20.687 3.259 1.00 11.70 C +ANISOU 276 C ASN A 21 2173 1704 570 -110 163 -33 C +ATOM 277 O ASN A 21 16.635 21.810 2.740 1.00 12.12 O +ANISOU 277 O ASN A 21 2049 1699 857 21 222 119 O +ATOM 278 CB ASN A 21 14.943 20.158 5.056 1.00 11.68 C +ANISOU 278 CB ASN A 21 1950 1908 579 74 199 -22 C +ATOM 279 CG ASN A 21 13.499 19.784 5.255 1.00 13.98 C +ANISOU 279 CG ASN A 21 2008 2365 939 328 31 228 C +ATOM 280 OD1 ASN A 21 12.676 19.907 4.345 1.00 16.79 O +ANISOU 280 OD1 ASN A 21 2094 2869 1417 213 30 75 O +ATOM 281 ND2 ASN A 21 13.176 19.321 6.445 1.00 14.69 N +ANISOU 281 ND2 ASN A 21 2025 2345 1212 -93 563 242 N +ATOM 282 H ASN A 21 15.418 18.017 3.994 1.00 12.90 H +ATOM 283 HA ASN A 21 14.689 20.370 3.055 1.00 13.84 H +ATOM 284 HB2 ASN A 21 15.486 19.597 5.632 1.00 14.04 H +ATOM 285 HB3 ASN A 21 15.054 21.090 5.300 1.00 14.04 H +ATOM 286 HD21 ASN A 21 12.364 19.093 6.612 1.00 17.65 H +ATOM 287 HD22 ASN A 21 13.777 19.247 7.055 1.00 17.65 H +ATOM 288 N THR A 22 17.820 20.075 3.542 1.00 11.61 N +ANISOU 288 N THR A 22 2118 1704 591 -168 189 134 N +ATOM 289 CA THR A 22 19.102 20.689 3.163 1.00 12.38 C +ANISOU 289 CA THR A 22 2278 1735 690 -218 262 215 C +ATOM 290 C THR A 22 19.267 20.748 1.643 1.00 11.62 C +ANISOU 290 C THR A 22 2128 1603 684 -262 251 243 C +ATOM 291 O THR A 22 19.723 21.764 1.097 1.00 11.59 O +ANISOU 291 O THR A 22 2165 1548 690 -188 169 316 O +ATOM 292 CB THR A 22 20.236 19.901 3.833 1.00 13.73 C +ANISOU 292 CB THR A 22 2117 2149 951 -83 116 262 C +ATOM 293 OG1 THR A 22 20.126 20.054 5.255 1.00 15.40 O +ANISOU 293 OG1 THR A 22 2325 2500 1027 100 -51 461 O +ATOM 294 CG2 THR A 22 21.618 20.364 3.423 1.00 14.67 C +ANISOU 294 CG2 THR A 22 2262 2301 1011 -217 91 506 C +ATOM 295 H THR A 22 17.890 19.318 3.945 1.00 13.96 H +ATOM 296 HA THR A 22 19.141 21.605 3.479 1.00 14.87 H +ATOM 297 HB THR A 22 20.151 18.975 3.557 1.00 16.50 H +ATOM 298 HG1 THR A 22 19.384 19.761 5.519 1.00 18.51 H +ATOM 299 HG21 THR A 22 22.289 19.935 3.977 1.00 17.63 H +ATOM 300 HG22 THR A 22 21.783 20.135 2.495 1.00 17.63 H +ATOM 301 HG23 THR A 22 21.690 21.326 3.528 1.00 17.63 H +ATOM 302 N MET A 23 18.832 19.704 0.946 1.00 11.05 N +ANISOU 302 N MET A 23 2031 1484 683 -228 71 89 N +ATOM 303 CA MET A 23 18.848 19.699 -0.516 1.00 10.41 C +ANISOU 303 CA MET A 23 1668 1560 727 -102 115 295 C +ATOM 304 C MET A 23 17.984 20.822 -1.082 1.00 11.07 C +ANISOU 304 C MET A 23 2017 1523 667 -191 50 341 C +ATOM 305 O MET A 23 18.396 21.564 -1.983 1.00 11.65 O +ANISOU 305 O MET A 23 2111 1562 754 -151 205 415 O +ATOM 306 CB MET A 23 18.380 18.328 -0.989 1.00 11.30 C +ANISOU 306 CB MET A 23 1986 1666 641 -64 122 385 C +ATOM 307 CG MET A 23 18.341 18.123 -2.510 1.00 11.90 C +ANISOU 307 CG MET A 23 2052 1774 695 127 200 401 C +ATOM 308 SD MET A 23 16.876 18.807 -3.326 1.00 12.27 S +ANISOU 308 SD MET A 23 2137 1833 693 -119 115 242 S +ATOM 309 CE MET A 23 15.581 17.823 -2.589 1.00 12.22 C +ANISOU 309 CE MET A 23 2016 1948 678 29 118 212 C +ATOM 310 H MET A 23 18.521 18.982 1.294 1.00 13.28 H +ATOM 311 HA MET A 23 19.751 19.842 -0.841 1.00 12.51 H +ATOM 312 HB2 MET A 23 18.981 17.659 -0.624 1.00 13.58 H +ATOM 313 HB3 MET A 23 17.481 18.183 -0.656 1.00 13.58 H +ATOM 314 HG2 MET A 23 19.119 18.552 -2.900 1.00 14.30 H +ATOM 315 HG3 MET A 23 18.360 17.171 -2.694 1.00 14.30 H +ATOM 316 HE1 MET A 23 14.738 18.038 -3.018 1.00 14.68 H +ATOM 317 HE2 MET A 23 15.787 16.884 -2.716 1.00 14.68 H +ATOM 318 HE3 MET A 23 15.531 18.025 -1.642 1.00 14.68 H +ATOM 319 N LYS A 24 16.776 20.974 -0.562 1.00 11.96 N +ANISOU 319 N LYS A 24 2124 1618 803 -5 184 187 N +ATOM 320 CA LYS A 24 15.858 22.003 -1.040 1.00 12.66 C +ANISOU 320 CA LYS A 24 2109 1682 1018 153 235 193 C +ATOM 321 C LYS A 24 16.450 23.403 -0.856 1.00 11.86 C +ANISOU 321 C LYS A 24 2073 1559 873 116 482 122 C +ATOM 322 O LYS A 24 16.340 24.254 -1.745 1.00 13.07 O +ANISOU 322 O LYS A 24 2246 1599 1122 312 551 308 O +ATOM 323 CB LYS A 24 14.518 21.862 -0.294 1.00 14.42 C +ANISOU 323 CB LYS A 24 2020 1920 1538 198 336 514 C +ATOM 324 CG LYS A 24 13.508 22.918 -0.674 1.00 18.82 C +ANISOU 324 CG LYS A 24 2429 2401 2320 112 672 608 C +ATOM 325 CD LYS A 24 12.155 22.713 0.023 1.00 22.41 C +ANISOU 325 CD LYS A 24 2789 2765 2962 97 857 831 C +ATOM 326 CE LYS A 24 11.188 23.841 -0.376 1.00 28.01 C +ANISOU 326 CE LYS A 24 3801 3082 3761 174 1118 751 C +ATOM 327 NZ LYS A 24 10.176 24.226 0.651 1.00 31.54 N +ANISOU 327 NZ LYS A 24 4410 3268 4306 285 1188 598 N +ATOM 328 H LYS A 24 16.456 20.492 0.075 1.00 14.38 H +ATOM 329 HA LYS A 24 15.695 21.883 -1.989 1.00 15.21 H +ATOM 330 HB2 LYS A 24 14.134 20.995 -0.500 1.00 17.32 H +ATOM 331 HB3 LYS A 24 14.681 21.935 0.659 1.00 17.32 H +ATOM 332 HG2 LYS A 24 13.849 23.790 -0.419 1.00 22.60 H +ATOM 333 HG3 LYS A 24 13.361 22.886 -1.632 1.00 22.60 H +ATOM 334 HD2 LYS A 24 11.772 21.864 -0.247 1.00 26.92 H +ATOM 335 HD3 LYS A 24 12.276 22.731 0.985 1.00 26.92 H +ATOM 336 HE2 LYS A 24 11.711 24.634 -0.574 1.00 33.64 H +ATOM 337 HE3 LYS A 24 10.701 23.559 -1.166 1.00 33.64 H +ATOM 338 HZ1 LYS A 24 9.647 23.534 0.831 1.00 37.87 H +ATOM 339 HZ2 LYS A 24 10.584 24.480 1.400 1.00 37.87 H +ATOM 340 HZ3 LYS A 24 9.678 24.900 0.350 1.00 37.87 H +ATOM 341 N ALA A 25 17.052 23.667 0.309 1.00 12.66 N +ANISOU 341 N ALA A 25 2303 1589 919 -168 444 -4 N +ATOM 342 CA ALA A 25 17.707 24.954 0.543 1.00 14.11 C +ANISOU 342 CA ALA A 25 2547 1695 1118 -122 356 80 C +ATOM 343 C ALA A 25 18.849 25.177 -0.446 1.00 14.16 C +ANISOU 343 C ALA A 25 2509 1656 1216 -149 258 61 C +ATOM 344 O ALA A 25 19.009 26.279 -0.981 1.00 14.56 O +ANISOU 344 O ALA A 25 2561 1536 1436 -143 291 199 O +ATOM 345 CB ALA A 25 18.220 25.007 1.981 1.00 15.56 C +ANISOU 345 CB ALA A 25 2886 1796 1230 -271 652 87 C +ATOM 346 H ALA A 25 17.094 23.122 0.973 1.00 15.21 H +ATOM 347 HA ALA A 25 17.064 25.670 0.420 1.00 16.95 H +ATOM 348 HB1 ALA A 25 18.649 25.864 2.132 1.00 18.69 H +ATOM 349 HB2 ALA A 25 17.471 24.901 2.588 1.00 18.69 H +ATOM 350 HB3 ALA A 25 18.859 24.289 2.115 1.00 18.69 H +ATOM 351 N ALA A 26 19.655 24.149 -0.707 1.00 12.75 N +ANISOU 351 N ALA A 26 2450 1561 833 -292 106 165 N +ATOM 352 CA ALA A 26 20.717 24.286 -1.697 1.00 13.04 C +ANISOU 352 CA ALA A 26 2171 1619 1164 -424 -1 224 C +ATOM 353 C ALA A 26 20.150 24.641 -3.065 1.00 13.43 C +ANISOU 353 C ALA A 26 2204 1709 1188 -70 334 145 C +ATOM 354 O ALA A 26 20.729 25.464 -3.787 1.00 14.69 O +ANISOU 354 O ALA A 26 2405 1845 1331 63 424 474 O +ATOM 355 CB ALA A 26 21.534 23.001 -1.748 1.00 15.20 C +ANISOU 355 CB ALA A 26 2398 1762 1616 -227 -28 607 C +ATOM 356 H ALA A 26 19.609 23.377 -0.332 1.00 15.32 H +ATOM 357 HA ALA A 26 21.313 25.006 -1.437 1.00 15.67 H +ATOM 358 HB1 ALA A 26 22.235 23.099 -2.411 1.00 18.26 H +ATOM 359 HB2 ALA A 26 21.925 22.840 -0.875 1.00 18.26 H +ATOM 360 HB3 ALA A 26 20.950 22.265 -1.990 1.00 18.26 H +ATOM 361 N PHE A 27 19.025 24.041 -3.446 1.00 12.78 N +ANISOU 361 N PHE A 27 2262 1613 982 286 290 261 N +ATOM 362 CA PHE A 27 18.424 24.356 -4.732 1.00 12.71 C +ANISOU 362 CA PHE A 27 2115 1739 976 329 451 265 C +ATOM 363 C PHE A 27 17.991 25.811 -4.776 1.00 14.76 C +ANISOU 363 C PHE A 27 2426 1852 1331 104 694 503 C +ATOM 364 O PHE A 27 18.265 26.525 -5.742 1.00 15.32 O +ANISOU 364 O PHE A 27 2435 1918 1467 58 544 672 O +ATOM 365 CB PHE A 27 17.247 23.413 -5.013 1.00 13.23 C +ANISOU 365 CB PHE A 27 2214 1841 971 229 196 456 C +ATOM 366 CG PHE A 27 16.560 23.714 -6.315 1.00 16.70 C +ANISOU 366 CG PHE A 27 2999 2132 1214 -36 -51 467 C +ATOM 367 CD1 PHE A 27 17.120 23.322 -7.526 1.00 18.19 C +ANISOU 367 CD1 PHE A 27 3213 2314 1383 -422 -213 488 C +ATOM 368 CD2 PHE A 27 15.376 24.436 -6.335 1.00 19.93 C +ANISOU 368 CD2 PHE A 27 3497 2244 1833 -107 -161 377 C +ATOM 369 CE1 PHE A 27 16.499 23.641 -8.731 1.00 19.86 C +ANISOU 369 CE1 PHE A 27 3444 2410 1693 -544 -282 643 C +ATOM 370 CE2 PHE A 27 14.758 24.763 -7.531 1.00 22.61 C +ANISOU 370 CE2 PHE A 27 3959 2371 2261 -230 -271 517 C +ATOM 371 CZ PHE A 27 15.327 24.368 -8.721 1.00 21.98 C +ANISOU 371 CZ PHE A 27 3969 2403 1980 -317 -486 635 C +ATOM 372 H PHE A 27 18.597 23.456 -2.983 1.00 15.36 H +ATOM 373 HA PHE A 27 19.078 24.216 -5.434 1.00 15.28 H +ATOM 374 HB2 PHE A 27 17.575 22.501 -5.050 1.00 15.89 H +ATOM 375 HB3 PHE A 27 16.594 23.502 -4.301 1.00 15.89 H +ATOM 376 HD1 PHE A 27 17.917 22.842 -7.531 1.00 21.84 H +ATOM 377 HD2 PHE A 27 14.991 24.705 -5.532 1.00 23.94 H +ATOM 378 HE1 PHE A 27 16.872 23.366 -9.537 1.00 23.86 H +ATOM 379 HE2 PHE A 27 13.964 25.246 -7.530 1.00 27.16 H +ATOM 380 HZ PHE A 27 14.917 24.593 -9.525 1.00 26.40 H +ATOM 381 N GLN A 28 17.320 26.271 -3.726 1.00 14.56 N +ANISOU 381 N GLN A 28 2228 1815 1491 337 486 874 N +ATOM 382 CA GLN A 28 16.878 27.661 -3.684 1.00 16.33 C +ANISOU 382 CA GLN A 28 2468 2026 1711 419 389 754 C +ATOM 383 C GLN A 28 18.056 28.626 -3.688 1.00 16.74 C +ANISOU 383 C GLN A 28 2659 1920 1783 165 155 714 C +ATOM 384 O GLN A 28 17.941 29.734 -4.224 1.00 19.26 O +ANISOU 384 O GLN A 28 2998 1925 2394 190 267 917 O +ATOM 385 CB GLN A 28 16.020 27.873 -2.444 1.00 18.15 C +ANISOU 385 CB GLN A 28 2587 2452 1859 514 519 637 C +ATOM 386 CG GLN A 28 14.825 26.927 -2.400 1.00 20.63 C +ANISOU 386 CG GLN A 28 2738 2961 2140 606 621 562 C +ATOM 387 CD GLN A 28 14.027 26.999 -1.114 1.00 26.03 C +ANISOU 387 CD GLN A 28 3435 3445 3012 466 888 231 C +ATOM 388 OE1 GLN A 28 14.580 27.109 -0.016 1.00 27.61 O +ANISOU 388 OE1 GLN A 28 3951 3562 2979 430 1322 249 O +ATOM 389 NE2 GLN A 28 12.722 26.914 -1.249 1.00 28.30 N +ANISOU 389 NE2 GLN A 28 3549 3674 3531 414 907 151 N +ATOM 390 H GLN A 28 17.110 25.807 -3.033 1.00 17.50 H +ATOM 391 HA GLN A 28 16.341 27.853 -4.469 1.00 19.62 H +ATOM 392 HB2 GLN A 28 16.560 27.716 -1.654 1.00 21.80 H +ATOM 393 HB3 GLN A 28 15.685 28.783 -2.441 1.00 21.80 H +ATOM 394 HG2 GLN A 28 14.226 27.148 -3.131 1.00 24.78 H +ATOM 395 HG3 GLN A 28 15.145 26.017 -2.497 1.00 24.78 H +ATOM 396 HE21 GLN A 28 12.376 26.824 -2.031 1.00 33.99 H +ATOM 397 HE22 GLN A 28 12.215 26.949 -0.555 1.00 33.99 H +ATOM 398 N ASN A 29 19.204 28.222 -3.176 1.00 17.11 N +ANISOU 398 N ASN A 29 2725 2023 1754 -100 617 623 N +ATOM 399 CA ASN A 29 20.381 29.077 -3.119 1.00 17.49 C +ANISOU 399 CA ASN A 29 2794 2088 1763 -11 133 637 C +ATOM 400 C ASN A 29 21.275 28.921 -4.344 1.00 17.85 C +ANISOU 400 C ASN A 29 2683 1976 2122 285 151 536 C +ATOM 401 O ASN A 29 22.347 29.531 -4.401 1.00 19.02 O +ANISOU 401 O ASN A 29 2875 2005 2348 223 177 241 O +ATOM 402 CB ASN A 29 21.196 28.794 -1.859 1.00 20.12 C +ANISOU 402 CB ASN A 29 3134 2550 1960 -398 154 237 C +ATOM 403 CG ASN A 29 20.467 29.168 -0.584 1.00 24.68 C +ANISOU 403 CG ASN A 29 4211 2872 2294 -489 301 105 C +ATOM 404 OD1 ASN A 29 19.707 30.136 -0.543 1.00 27.60 O +ANISOU 404 OD1 ASN A 29 4634 3309 2545 -411 337 -193 O +ATOM 405 ND2 ASN A 29 20.719 28.401 0.481 1.00 26.87 N +ANISOU 405 ND2 ASN A 29 4756 2970 2483 -614 456 31 N +ATOM 406 H ASN A 29 19.333 27.438 -2.846 1.00 20.56 H +ATOM 407 HA ASN A 29 20.085 29.999 -3.071 1.00 21.01 H +ATOM 408 HB2 ASN A 29 21.398 27.846 -1.821 1.00 24.17 H +ATOM 409 HB3 ASN A 29 22.019 29.307 -1.894 1.00 24.17 H +ATOM 410 HD21 ASN A 29 20.333 28.567 1.231 1.00 32.26 H +ATOM 411 HD22 ASN A 29 21.267 27.741 0.416 1.00 32.26 H +ATOM 412 N GLY A 30 20.881 28.117 -5.297 1.00 16.44 N +ANISOU 412 N GLY A 30 2500 1936 1810 182 582 387 N +ATOM 413 CA GLY A 30 21.626 27.925 -6.513 1.00 16.75 C +ANISOU 413 CA GLY A 30 2502 2016 1848 213 567 445 C +ATOM 414 C GLY A 30 22.880 27.068 -6.449 1.00 14.94 C +ANISOU 414 C GLY A 30 2267 1947 1462 227 797 475 C +ATOM 415 O GLY A 30 23.690 27.133 -7.287 1.00 17.14 O +ANISOU 415 O GLY A 30 2904 2191 1416 57 774 653 O +ATOM 416 H GLY A 30 20.158 27.652 -5.265 1.00 19.75 H +ATOM 417 HA2 GLY A 30 21.035 27.514 -7.164 1.00 20.13 H +ATOM 418 HA3 GLY A 30 21.896 28.798 -6.839 1.00 20.13 H +ATOM 419 N ASP A 31 23.037 26.304 -5.382 1.00 14.35 N +ANISOU 419 N ASP A 31 2279 1769 1403 179 299 365 N +ATOM 420 CA ASP A 31 24.203 25.448 -5.194 1.00 13.62 C +ANISOU 420 CA ASP A 31 2212 1746 1217 -72 361 228 C +ATOM 421 C ASP A 31 23.936 24.080 -5.793 1.00 12.17 C +ANISOU 421 C ASP A 31 1963 1759 901 -76 640 187 C +ATOM 422 O ASP A 31 23.642 23.165 -5.109 1.00 12.58 O +ANISOU 422 O ASP A 31 2030 1692 1056 -79 348 313 O +ATOM 423 CB ASP A 31 24.598 25.403 -3.725 1.00 14.73 C +ANISOU 423 CB ASP A 31 2567 1770 1259 -162 507 128 C +ATOM 424 CG ASP A 31 25.935 24.743 -3.498 1.00 14.06 C +ANISOU 424 CG ASP A 31 2395 1944 1004 -202 235 -23 C +ATOM 425 OD1 ASP A 31 26.467 24.124 -4.394 1.00 14.81 O +ANISOU 425 OD1 ASP A 31 2181 2002 1445 -290 188 169 O +ATOM 426 OD2 ASP A 31 26.413 24.820 -2.385 1.00 16.84 O +ANISOU 426 OD2 ASP A 31 2985 1977 1437 -404 -82 -43 O +ATOM 427 H ASP A 31 22.471 26.260 -4.736 1.00 17.24 H +ATOM 428 HA ASP A 31 24.951 25.819 -5.688 1.00 16.37 H +ATOM 429 HB2 ASP A 31 24.650 26.310 -3.384 1.00 17.70 H +ATOM 430 HB3 ASP A 31 23.929 24.901 -3.233 1.00 17.70 H +ATOM 431 N LYS A 32 24.141 23.904 -6.983 1.00 12.77 N +ANISOU 431 N LYS A 32 1973 1774 1105 -280 478 350 N +ATOM 432 CA LYS A 32 23.804 22.727 -7.714 1.00 12.73 C +ANISOU 432 CA LYS A 32 1897 1850 1091 -411 189 222 C +ATOM 433 C LYS A 32 24.709 21.555 -7.450 1.00 11.14 C +ANISOU 433 C LYS A 32 1668 1762 802 -314 92 31 C +ATOM 434 O LYS A 32 24.284 20.464 -7.511 1.00 11.18 O +ANISOU 434 O LYS A 32 1867 1534 845 -506 132 156 O +ATOM 435 CB LYS A 32 23.697 23.041 -9.196 1.00 18.79 C +ANISOU 435 CB LYS A 32 2907 2054 2177 -133 167 649 C +ATOM 436 CG LYS A 32 22.574 23.978 -9.524 1.00 25.39 C +ANISOU 436 CG LYS A 32 4331 2347 2968 27 327 1038 C +ATOM 437 CD LYS A 32 22.555 24.223 -11.005 1.00 32.77 C +ANISOU 437 CD LYS A 32 5523 2575 4353 145 1043 1197 C +ATOM 438 CE LYS A 32 21.484 25.185 -11.351 1.00 38.86 C +ANISOU 438 CE LYS A 32 6439 2910 5417 39 1461 1214 C +ATOM 439 NZ LYS A 32 20.121 24.686 -11.032 1.00 41.71 N +ANISOU 439 NZ LYS A 32 6973 3013 5863 -85 1798 1299 N +ATOM 440 H LYS A 32 24.475 24.542 -7.454 1.00 15.35 H +ATOM 441 HA LYS A 32 22.927 22.434 -7.422 1.00 15.30 H +ATOM 442 HB2 LYS A 32 24.524 23.452 -9.491 1.00 22.57 H +ATOM 443 HB3 LYS A 32 23.546 22.214 -9.682 1.00 22.57 H +ATOM 444 HG2 LYS A 32 21.727 23.586 -9.259 1.00 30.49 H +ATOM 445 HG3 LYS A 32 22.705 24.823 -9.068 1.00 30.49 H +ATOM 446 HD2 LYS A 32 23.407 24.593 -11.286 1.00 39.34 H +ATOM 447 HD3 LYS A 32 22.385 23.389 -11.471 1.00 39.34 H +ATOM 448 HE2 LYS A 32 21.624 26.005 -10.852 1.00 46.66 H +ATOM 449 HE3 LYS A 32 21.518 25.365 -12.303 1.00 46.66 H +ATOM 450 HZ1 LYS A 32 19.513 25.297 -11.255 1.00 50.08 H +ATOM 451 HZ2 LYS A 32 19.957 23.936 -11.483 1.00 50.08 H +ATOM 452 HZ3 LYS A 32 20.054 24.518 -10.160 1.00 50.08 H +ATOM 453 N GLU A 33 25.955 21.911 -7.048 1.00 11.33 N +ANISOU 453 N GLU A 33 1684 1829 793 -342 214 91 N +ATOM 454 CA GLU A 33 26.894 20.874 -6.645 1.00 12.02 C +ANISOU 454 CA GLU A 33 1747 1834 986 -268 252 27 C +ATOM 455 C GLU A 33 26.339 20.181 -5.404 1.00 11.70 C +ANISOU 455 C GLU A 33 1821 1659 967 -197 349 -47 C +ATOM 456 O GLU A 33 26.312 18.952 -5.324 1.00 11.38 O +ANISOU 456 O GLU A 33 1713 1697 913 -89 425 -91 O +ATOM 457 CB GLU A 33 28.267 21.475 -6.347 1.00 12.52 C +ANISOU 457 CB GLU A 33 1517 2030 1210 -79 109 540 C +ATOM 458 CG GLU A 33 29.118 21.718 -7.582 1.00 15.47 C +ANISOU 458 CG GLU A 33 2239 2076 1563 -268 246 453 C +ATOM 459 CD GLU A 33 30.569 22.000 -7.244 1.00 16.65 C +ANISOU 459 CD GLU A 33 2052 2410 1866 -348 498 171 C +ATOM 460 OE1 GLU A 33 31.290 22.537 -8.112 1.00 19.21 O +ANISOU 460 OE1 GLU A 33 2812 2430 2058 270 740 -40 O +ATOM 461 OE2 GLU A 33 30.989 21.684 -6.111 1.00 18.72 O +ANISOU 461 OE2 GLU A 33 2469 2908 1735 -62 -601 303 O +ATOM 462 H GLU A 33 26.271 22.709 -7.001 1.00 13.62 H +ATOM 463 HA GLU A 33 27.014 20.235 -7.365 1.00 14.45 H +ATOM 464 HB2 GLU A 33 28.143 22.328 -5.902 1.00 15.05 H +ATOM 465 HB3 GLU A 33 28.753 20.867 -5.769 1.00 15.05 H +ATOM 466 HG2 GLU A 33 29.089 20.930 -8.147 1.00 18.59 H +ATOM 467 HG3 GLU A 33 28.767 22.484 -8.063 1.00 18.59 H +ATOM 468 N ALA A 34 25.900 20.982 -4.436 1.00 10.53 N +ANISOU 468 N ALA A 34 1922 1471 607 -293 293 73 N +ATOM 469 CA ALA A 34 25.322 20.462 -3.210 1.00 10.65 C +ANISOU 469 CA ALA A 34 1972 1559 516 -192 43 48 C +ATOM 470 C ALA A 34 24.019 19.735 -3.486 1.00 11.35 C +ANISOU 470 C ALA A 34 1985 1541 788 -138 245 -77 C +ATOM 471 O ALA A 34 23.788 18.649 -2.944 1.00 11.63 O +ANISOU 471 O ALA A 34 2117 1633 670 -130 283 -30 O +ATOM 472 CB ALA A 34 25.098 21.607 -2.224 1.00 11.43 C +ANISOU 472 CB ALA A 34 1948 1707 688 -338 338 -261 C +ATOM 473 H ALA A 34 25.927 21.841 -4.468 1.00 12.66 H +ATOM 474 HA ALA A 34 25.939 19.830 -2.809 1.00 12.80 H +ATOM 475 HB1 ALA A 34 24.691 21.254 -1.417 1.00 13.74 H +ATOM 476 HB2 ALA A 34 25.953 22.014 -2.013 1.00 13.74 H +ATOM 477 HB3 ALA A 34 24.511 22.264 -2.631 1.00 13.74 H +ATOM 478 N VAL A 35 23.154 20.292 -4.343 1.00 11.06 N +ANISOU 478 N VAL A 35 1921 1466 815 -266 159 -67 N +ATOM 479 CA VAL A 35 21.921 19.579 -4.686 1.00 10.70 C +ANISOU 479 CA VAL A 35 1832 1443 792 5 375 -76 C +ATOM 480 C VAL A 35 22.235 18.181 -5.194 1.00 10.19 C +ANISOU 480 C VAL A 35 1833 1379 659 44 461 -15 C +ATOM 481 O VAL A 35 21.666 17.194 -4.735 1.00 11.01 O +ANISOU 481 O VAL A 35 1796 1539 850 -16 364 156 O +ATOM 482 CB VAL A 35 21.090 20.374 -5.708 1.00 10.91 C +ANISOU 482 CB VAL A 35 1810 1405 932 -82 282 180 C +ATOM 483 CG1 VAL A 35 19.923 19.493 -6.209 1.00 10.92 C +ANISOU 483 CG1 VAL A 35 1820 1479 849 -194 378 259 C +ATOM 484 CG2 VAL A 35 20.597 21.689 -5.110 1.00 12.10 C +ANISOU 484 CG2 VAL A 35 1867 1453 1278 -15 511 110 C +ATOM 485 H VAL A 35 23.255 21.055 -4.726 1.00 13.29 H +ATOM 486 HA VAL A 35 21.392 19.493 -3.878 1.00 12.87 H +ATOM 487 HB VAL A 35 21.642 20.611 -6.469 1.00 13.12 H +ATOM 488 HG11 VAL A 35 19.257 20.060 -6.629 1.00 13.12 H +ATOM 489 HG12 VAL A 35 20.265 18.852 -6.852 1.00 13.12 H +ATOM 490 HG13 VAL A 35 19.532 19.027 -5.453 1.00 13.12 H +ATOM 491 HG21 VAL A 35 20.092 22.172 -5.783 1.00 14.55 H +ATOM 492 HG22 VAL A 35 20.031 21.496 -4.346 1.00 14.55 H +ATOM 493 HG23 VAL A 35 21.362 22.215 -4.830 1.00 14.55 H +ATOM 494 N ALA A 36 23.220 18.073 -6.103 1.00 9.79 N +ANISOU 494 N ALA A 36 1740 1422 556 -121 274 -200 N +ATOM 495 CA ALA A 36 23.566 16.781 -6.695 1.00 9.27 C +ANISOU 495 CA ALA A 36 1650 1387 487 -88 183 54 C +ATOM 496 C ALA A 36 24.021 15.790 -5.627 1.00 9.74 C +ANISOU 496 C ALA A 36 1453 1515 734 -40 215 152 C +ATOM 497 O ALA A 36 23.578 14.637 -5.606 1.00 10.18 O +ANISOU 497 O ALA A 36 1700 1509 660 -66 329 104 O +ATOM 498 CB ALA A 36 24.642 16.985 -7.768 1.00 10.60 C +ANISOU 498 CB ALA A 36 1803 1503 723 -82 515 93 C +ATOM 499 H ALA A 36 23.696 18.730 -6.388 1.00 11.76 H +ATOM 500 HA ALA A 36 22.783 16.401 -7.124 1.00 11.15 H +ATOM 501 HB1 ALA A 36 24.859 16.127 -8.165 1.00 12.75 H +ATOM 502 HB2 ALA A 36 24.300 17.587 -8.448 1.00 12.75 H +ATOM 503 HB3 ALA A 36 25.432 17.367 -7.355 1.00 12.75 H +ATOM 504 N GLN A 37 24.913 16.234 -4.743 1.00 9.67 N +ANISOU 504 N GLN A 37 1661 1432 581 -106 251 75 N +ATOM 505 CA GLN A 37 25.381 15.369 -3.670 1.00 10.47 C +ANISOU 505 CA GLN A 37 1850 1353 775 -97 300 9 C +ATOM 506 C GLN A 37 24.230 14.895 -2.789 1.00 9.39 C +ANISOU 506 C GLN A 37 1721 1358 490 -19 171 167 C +ATOM 507 O GLN A 37 24.128 13.713 -2.479 1.00 10.21 O +ANISOU 507 O GLN A 37 1778 1454 647 -135 136 143 O +ATOM 508 CB GLN A 37 26.374 16.149 -2.818 1.00 13.90 C +ANISOU 508 CB GLN A 37 2358 1622 1301 -180 122 86 C +ATOM 509 CG GLN A 37 26.722 15.452 -1.568 1.00 19.69 C +ANISOU 509 CG GLN A 37 3579 2003 1900 -576 -385 292 C +ATOM 510 CD GLN A 37 27.851 16.079 -0.793 1.00 24.86 C +ANISOU 510 CD GLN A 37 4829 2467 2151 -973 -606 701 C +ATOM 511 OE1 GLN A 37 28.294 17.192 -1.071 1.00 26.47 O +ANISOU 511 OE1 GLN A 37 5299 2700 2058 -1042 -1176 591 O +ATOM 512 NE2 GLN A 37 28.364 15.326 0.159 1.00 27.65 N +ANISOU 512 NE2 GLN A 37 5417 2837 2250 -1283 -611 892 N +ATOM 513 H GLN A 37 25.257 17.022 -4.744 1.00 11.63 H +ATOM 514 HA GLN A 37 25.809 14.589 -4.058 1.00 12.59 H +ATOM 515 HB2 GLN A 37 27.190 16.281 -3.326 1.00 16.70 H +ATOM 516 HB3 GLN A 37 25.985 17.007 -2.586 1.00 16.70 H +ATOM 517 HG2 GLN A 37 25.942 15.443 -0.992 1.00 23.65 H +ATOM 518 HG3 GLN A 37 26.985 14.544 -1.784 1.00 23.65 H +ATOM 519 HE21 GLN A 37 28.051 14.537 0.299 1.00 33.20 H +ATOM 520 HE22 GLN A 37 29.012 15.623 0.640 1.00 33.20 H +ATOM 521 N TYR A 38 23.324 15.784 -2.397 1.00 9.44 N +ANISOU 521 N TYR A 38 1790 1314 481 52 159 87 N +ATOM 522 CA TYR A 38 22.264 15.396 -1.488 1.00 10.06 C +ANISOU 522 CA TYR A 38 1792 1485 545 -127 288 79 C +ATOM 523 C TYR A 38 21.216 14.540 -2.184 1.00 9.26 C +ANISOU 523 C TYR A 38 1559 1482 479 -28 260 126 C +ATOM 524 O TYR A 38 20.611 13.684 -1.538 1.00 9.34 O +ANISOU 524 O TYR A 38 1606 1448 494 -100 261 95 O +ATOM 525 CB TYR A 38 21.708 16.643 -0.774 1.00 11.66 C +ANISOU 525 CB TYR A 38 2033 1826 572 -232 150 82 C +ATOM 526 CG TYR A 38 22.692 17.200 0.226 1.00 13.21 C +ANISOU 526 CG TYR A 38 2194 2092 732 -470 301 43 C +ATOM 527 CD1 TYR A 38 23.206 16.410 1.256 1.00 13.89 C +ANISOU 527 CD1 TYR A 38 2190 2304 783 -667 232 -197 C +ATOM 528 CD2 TYR A 38 23.155 18.499 0.132 1.00 16.04 C +ANISOU 528 CD2 TYR A 38 2881 2261 953 -653 467 -118 C +ATOM 529 CE1 TYR A 38 24.145 16.904 2.181 1.00 16.39 C +ANISOU 529 CE1 TYR A 38 2502 2624 1102 -808 -28 -227 C +ATOM 530 CE2 TYR A 38 24.100 19.006 1.046 1.00 16.91 C +ANISOU 530 CE2 TYR A 38 2964 2489 973 -731 415 -125 C +ATOM 531 CZ TYR A 38 24.598 18.196 2.052 1.00 17.32 C +ANISOU 531 CZ TYR A 38 2938 2661 981 -870 143 -301 C +ATOM 532 OH TYR A 38 25.543 18.715 2.942 1.00 18.32 O +ANISOU 532 OH TYR A 38 2879 2995 1086 -1161 237 -300 O +ATOM 533 H TYR A 38 23.304 16.608 -2.642 1.00 11.34 H +ATOM 534 HA TYR A 38 22.609 14.834 -0.777 1.00 12.09 H +ATOM 535 HB2 TYR A 38 21.520 17.331 -1.432 1.00 14.02 H +ATOM 536 HB3 TYR A 38 20.895 16.405 -0.301 1.00 14.02 H +ATOM 537 HD1 TYR A 38 22.919 15.529 1.333 1.00 16.69 H +ATOM 538 HD2 TYR A 38 22.837 19.049 -0.547 1.00 19.27 H +ATOM 539 HE1 TYR A 38 24.455 16.363 2.871 1.00 19.69 H +ATOM 540 HE2 TYR A 38 24.390 19.887 0.973 1.00 20.32 H +ATOM 541 HH TYR A 38 25.756 18.131 3.507 1.00 22.01 H +ATOM 542 N LEU A 39 20.978 14.727 -3.490 1.00 10.04 N +ANISOU 542 N LEU A 39 1667 1566 582 -152 203 104 N +ATOM 543 CA LEU A 39 20.117 13.802 -4.224 1.00 9.08 C +ANISOU 543 CA LEU A 39 1516 1498 437 -119 156 71 C +ATOM 544 C LEU A 39 20.698 12.395 -4.205 1.00 9.17 C +ANISOU 544 C LEU A 39 1484 1567 435 9 128 158 C +ATOM 545 O LEU A 39 19.965 11.422 -4.006 1.00 9.42 O +ANISOU 545 O LEU A 39 1581 1369 629 -211 65 175 O +ATOM 546 CB LEU A 39 19.890 14.286 -5.651 1.00 10.50 C +ANISOU 546 CB LEU A 39 1735 1576 678 -257 250 100 C +ATOM 547 CG LEU A 39 19.049 15.548 -5.796 1.00 11.34 C +ANISOU 547 CG LEU A 39 1880 1713 714 -119 350 195 C +ATOM 548 CD1 LEU A 39 19.061 15.996 -7.239 1.00 12.17 C +ANISOU 548 CD1 LEU A 39 2076 1664 883 -67 384 204 C +ATOM 549 CD2 LEU A 39 17.603 15.367 -5.319 1.00 11.70 C +ANISOU 549 CD2 LEU A 39 1690 1848 906 -161 353 429 C +ATOM 550 H LEU A 39 21.298 15.370 -3.962 1.00 12.07 H +ATOM 551 HA LEU A 39 19.247 13.777 -3.795 1.00 10.92 H +ATOM 552 HB2 LEU A 39 20.755 14.468 -6.051 1.00 12.62 H +ATOM 553 HB3 LEU A 39 19.439 13.581 -6.142 1.00 12.62 H +ATOM 554 HG LEU A 39 19.440 16.230 -5.228 1.00 13.63 H +ATOM 555 HD11 LEU A 39 18.513 16.792 -7.327 1.00 14.62 H +ATOM 556 HD12 LEU A 39 19.974 16.192 -7.501 1.00 14.62 H +ATOM 557 HD13 LEU A 39 18.703 15.285 -7.793 1.00 14.62 H +ATOM 558 HD21 LEU A 39 17.113 16.189 -5.476 1.00 14.06 H +ATOM 559 HD22 LEU A 39 17.196 14.640 -5.815 1.00 14.06 H +ATOM 560 HD23 LEU A 39 17.607 15.160 -4.371 1.00 14.06 H +ATOM 561 N ALA A 40 22.000 12.267 -4.428 1.00 10.62 N +ANISOU 561 N ALA A 40 1591 1750 696 -11 116 245 N +ATOM 562 CA ALA A 40 22.603 10.948 -4.361 1.00 10.36 C +ANISOU 562 CA ALA A 40 1744 1503 690 118 280 154 C +ATOM 563 C ALA A 40 22.467 10.364 -2.949 1.00 9.34 C +ANISOU 563 C ALA A 40 1642 1329 578 -100 75 -49 C +ATOM 564 O ALA A 40 22.180 9.161 -2.782 1.00 10.26 O +ANISOU 564 O ALA A 40 1698 1417 784 -252 233 -23 O +ATOM 565 CB ALA A 40 24.071 11.057 -4.759 1.00 11.48 C +ANISOU 565 CB ALA A 40 1812 1570 979 -10 503 -158 C +ATOM 566 H ALA A 40 22.540 12.910 -4.615 1.00 12.77 H +ATOM 567 HA ALA A 40 22.158 10.347 -4.979 1.00 12.46 H +ATOM 568 HB1 ALA A 40 24.480 10.179 -4.701 1.00 13.79 H +ATOM 569 HB2 ALA A 40 24.128 11.389 -5.669 1.00 13.79 H +ATOM 570 HB3 ALA A 40 24.517 11.670 -4.155 1.00 13.79 H +ATOM 571 N ARG A 41 22.667 11.196 -1.923 1.00 9.34 N +ANISOU 571 N ARG A 41 1610 1414 526 -207 289 -2 N +ATOM 572 CA ARG A 41 22.488 10.688 -0.562 1.00 9.72 C +ANISOU 572 CA ARG A 41 1674 1560 459 -140 99 88 C +ATOM 573 C ARG A 41 21.064 10.194 -0.332 1.00 9.50 C +ANISOU 573 C ARG A 41 1609 1505 495 -328 131 44 C +ATOM 574 O ARG A 41 20.862 9.141 0.279 1.00 10.39 O +ANISOU 574 O ARG A 41 1579 1727 643 -213 164 -16 O +ATOM 575 CB ARG A 41 22.841 11.795 0.435 1.00 10.00 C +ANISOU 575 CB ARG A 41 1603 1719 477 -217 -68 -33 C +ATOM 576 CG ARG A 41 22.819 11.295 1.883 1.00 11.94 C +ANISOU 576 CG ARG A 41 1992 1892 651 -270 -21 -23 C +ATOM 577 CD ARG A 41 23.324 12.305 2.886 1.00 13.43 C +ANISOU 577 CD ARG A 41 2158 2114 830 -297 230 -107 C +ATOM 578 NE ARG A 41 24.701 12.651 2.642 1.00 14.30 N +ANISOU 578 NE ARG A 41 2126 2316 993 -207 269 -330 N +ATOM 579 CZ ARG A 41 25.367 13.570 3.326 1.00 15.54 C +ANISOU 579 CZ ARG A 41 2195 2590 1118 -386 30 -630 C +ATOM 580 NH1 ARG A 41 24.760 14.207 4.320 1.00 16.06 N +ANISOU 580 NH1 ARG A 41 2542 2537 1023 -264 238 -675 N +ATOM 581 NH2 ARG A 41 26.613 13.865 2.996 1.00 17.53 N +ANISOU 581 NH2 ARG A 41 2076 2858 1727 -530 246 -712 N +ATOM 582 H ARG A 41 22.897 12.022 -1.985 1.00 11.23 H +ATOM 583 HA ARG A 41 23.084 9.936 -0.420 1.00 11.69 H +ATOM 584 HB2 ARG A 41 23.732 12.125 0.242 1.00 12.02 H +ATOM 585 HB3 ARG A 41 22.196 12.515 0.353 1.00 12.02 H +ATOM 586 HG2 ARG A 41 21.906 11.073 2.123 1.00 14.35 H +ATOM 587 HG3 ARG A 41 23.381 10.507 1.950 1.00 14.35 H +ATOM 588 HD2 ARG A 41 22.791 13.113 2.824 1.00 16.13 H +ATOM 589 HD3 ARG A 41 23.257 11.932 3.779 1.00 16.13 H +ATOM 590 HE ARG A 41 25.116 12.236 2.014 1.00 17.19 H +ATOM 591 HH11 ARG A 41 23.943 14.022 4.514 1.00 19.29 H +ATOM 592 HH12 ARG A 41 25.184 14.805 4.770 1.00 19.29 H +ATOM 593 HH21 ARG A 41 26.991 13.461 2.338 1.00 21.06 H +ATOM 594 HH22 ARG A 41 27.046 14.461 3.440 1.00 21.06 H +ATOM 595 N LEU A 42 20.073 10.953 -0.786 1.00 9.85 N +ANISOU 595 N LEU A 42 1691 1529 522 -228 240 33 N +ATOM 596 CA LEU A 42 18.686 10.527 -0.631 1.00 9.39 C +ANISOU 596 CA LEU A 42 1607 1503 459 -159 134 96 C +ATOM 597 C LEU A 42 18.426 9.193 -1.326 1.00 9.12 C +ANISOU 597 C LEU A 42 1418 1527 520 -96 325 116 C +ATOM 598 O LEU A 42 17.729 8.326 -0.778 1.00 9.98 O +ANISOU 598 O LEU A 42 1626 1564 601 -197 327 194 O +ATOM 599 CB LEU A 42 17.752 11.587 -1.189 1.00 9.78 C +ANISOU 599 CB LEU A 42 1706 1416 594 -180 307 -14 C +ATOM 600 CG LEU A 42 17.645 12.863 -0.366 1.00 10.53 C +ANISOU 600 CG LEU A 42 1816 1571 614 2 380 -158 C +ATOM 601 CD1 LEU A 42 16.831 13.885 -1.155 1.00 13.38 C +ANISOU 601 CD1 LEU A 42 2672 1693 718 173 242 93 C +ATOM 602 CD2 LEU A 42 16.988 12.624 0.977 1.00 10.73 C +ANISOU 602 CD2 LEU A 42 1931 1501 646 27 391 -159 C +ATOM 603 H LEU A 42 20.174 11.709 -1.183 1.00 11.84 H +ATOM 604 HA LEU A 42 18.505 10.417 0.316 1.00 11.29 H +ATOM 605 HB2 LEU A 42 18.068 11.837 -2.071 1.00 11.76 H +ATOM 606 HB3 LEU A 42 16.862 11.207 -1.251 1.00 11.76 H +ATOM 607 HG LEU A 42 18.539 13.197 -0.190 1.00 12.66 H +ATOM 608 HD11 LEU A 42 16.773 14.706 -0.642 1.00 16.07 H +ATOM 609 HD12 LEU A 42 17.273 14.054 -2.002 1.00 16.07 H +ATOM 610 HD13 LEU A 42 15.942 13.529 -1.311 1.00 16.07 H +ATOM 611 HD21 LEU A 42 16.852 13.477 1.418 1.00 12.90 H +ATOM 612 HD22 LEU A 42 16.135 12.184 0.837 1.00 12.90 H +ATOM 613 HD23 LEU A 42 17.566 12.061 1.516 1.00 12.90 H +ATOM 614 N ALA A 43 18.953 9.008 -2.542 1.00 9.36 N +ANISOU 614 N ALA A 43 1554 1439 565 -148 373 -63 N +ATOM 615 CA ALA A 43 18.720 7.765 -3.263 1.00 10.02 C +ANISOU 615 CA ALA A 43 1683 1443 683 -160 262 -95 C +ATOM 616 C ALA A 43 19.178 6.583 -2.423 1.00 10.66 C +ANISOU 616 C ALA A 43 1947 1333 771 -226 143 -26 C +ATOM 617 O ALA A 43 18.503 5.553 -2.359 1.00 11.67 O +ANISOU 617 O ALA A 43 2112 1161 1161 -310 111 -13 O +ATOM 618 CB ALA A 43 19.470 7.780 -4.598 1.00 10.90 C +ANISOU 618 CB ALA A 43 1855 1475 813 -53 88 -315 C +ATOM 619 H ALA A 43 19.440 9.580 -2.960 1.00 11.26 H +ATOM 620 HA ALA A 43 17.773 7.676 -3.453 1.00 12.05 H +ATOM 621 HB1 ALA A 43 19.292 6.951 -5.070 1.00 13.11 H +ATOM 622 HB2 ALA A 43 19.161 8.533 -5.125 1.00 13.11 H +ATOM 623 HB3 ALA A 43 20.421 7.865 -4.425 1.00 13.11 H +ATOM 624 N SER A 44 20.346 6.692 -1.810 1.00 9.59 N +ANISOU 624 N SER A 44 1673 1391 581 -250 211 -7 N +ATOM 625 CA ASER A 44 20.865 5.597 -0.995 0.75 10.07 C +ANISOU 625 CA ASER A 44 1592 1509 726 -20 170 35 C +ATOM 626 CA BSER A 44 20.965 5.597 -0.995 0.25 10.02 C +ANISOU 626 CA BSER A 44 1736 1450 623 -138 282 74 C +ATOM 627 C SER A 44 20.037 5.389 0.273 1.00 9.99 C +ANISOU 627 C SER A 44 1861 1383 551 -168 235 85 C +ATOM 628 O SER A 44 19.776 4.242 0.679 1.00 11.83 O +ANISOU 628 O SER A 44 2159 1434 901 -64 415 260 O +ATOM 629 CB ASER A 44 22.316 5.864 -0.664 0.75 12.54 C +ANISOU 629 CB ASER A 44 1684 2022 1057 219 167 453 C +ATOM 630 CB BSER A 44 22.416 5.864 -0.664 0.25 11.17 C +ANISOU 630 CB BSER A 44 1734 1679 832 50 462 316 C +ATOM 631 OG ASER A 44 22.864 4.868 0.176 0.75 16.47 O +ANISOU 631 OG ASER A 44 2223 2312 1722 48 58 603 O +ATOM 632 OG BSER A 44 23.232 5.883 -1.818 0.25 12.80 O +ANISOU 632 OG BSER A 44 1833 1805 1225 68 350 450 O +ATOM 633 H SER A 44 20.859 7.381 -1.845 1.00 11.53 H +ATOM 634 HA SER A 44 20.815 4.772 -1.503 1.00 12.05 H +ATOM 635 HB2ASER A 44 22.824 5.887 -1.490 0.75 15.07 H +ATOM 636 HB2BSER A 44 22.480 6.726 -0.224 0.25 13.43 H +ATOM 637 HB3ASER A 44 22.379 6.720 -0.212 0.75 15.07 H +ATOM 638 HB3BSER A 44 22.733 5.165 -0.071 0.25 13.43 H +ATOM 639 HG ASER A 44 22.829 4.120 -0.205 0.75 19.78 H +ATOM 640 HG BSER A 44 22.979 6.492 -2.339 0.25 15.38 H +ATOM 641 N LEU A 45 19.614 6.481 0.925 1.00 9.60 N +ANISOU 641 N LEU A 45 1778 1314 557 -146 308 -118 N +ATOM 642 CA LEU A 45 18.777 6.371 2.121 1.00 9.92 C +ANISOU 642 CA LEU A 45 1794 1435 541 -176 213 -187 C +ATOM 643 C LEU A 45 17.448 5.707 1.806 1.00 10.27 C +ANISOU 643 C LEU A 45 1969 1368 565 -251 230 -93 C +ATOM 644 O LEU A 45 16.962 4.893 2.586 1.00 10.90 O +ANISOU 644 O LEU A 45 2097 1422 621 -129 320 69 O +ATOM 645 CB LEU A 45 18.551 7.741 2.754 1.00 10.90 C +ANISOU 645 CB LEU A 45 2048 1481 613 -169 296 -132 C +ATOM 646 CG LEU A 45 19.762 8.365 3.432 1.00 10.72 C +ANISOU 646 CG LEU A 45 1996 1499 577 -235 218 -138 C +ATOM 647 CD1 LEU A 45 19.503 9.863 3.688 1.00 11.90 C +ANISOU 647 CD1 LEU A 45 2000 1759 762 32 469 -195 C +ATOM 648 CD2 LEU A 45 20.109 7.621 4.715 1.00 11.66 C +ANISOU 648 CD2 LEU A 45 2182 1517 732 84 59 88 C +ATOM 649 H LEU A 45 19.797 7.289 0.696 1.00 11.55 H +ATOM 650 HA LEU A 45 19.247 5.822 2.769 1.00 11.93 H +ATOM 651 HB2 LEU A 45 18.263 8.353 2.058 1.00 13.10 H +ATOM 652 HB3 LEU A 45 17.858 7.654 3.427 1.00 13.10 H +ATOM 653 HG LEU A 45 20.536 8.293 2.851 1.00 12.88 H +ATOM 654 HD11 LEU A 45 20.278 10.247 4.126 1.00 14.30 H +ATOM 655 HD12 LEU A 45 19.349 10.306 2.839 1.00 14.30 H +ATOM 656 HD13 LEU A 45 18.722 9.956 4.256 1.00 14.30 H +ATOM 657 HD21 LEU A 45 20.857 8.064 5.144 1.00 14.02 H +ATOM 658 HD22 LEU A 45 19.338 7.629 5.303 1.00 14.02 H +ATOM 659 HD23 LEU A 45 20.348 6.707 4.495 1.00 14.02 H +ATOM 660 N TYR A 46 16.847 6.029 0.663 1.00 11.02 N +ANISOU 660 N TYR A 46 1953 1501 732 -342 415 1 N +ATOM 661 CA TYR A 46 15.561 5.424 0.324 1.00 11.51 C +ANISOU 661 CA TYR A 46 2102 1531 740 -207 382 157 C +ATOM 662 C TYR A 46 15.691 3.924 0.107 1.00 11.59 C +ANISOU 662 C TYR A 46 2112 1555 735 -15 362 67 C +ATOM 663 O TYR A 46 14.851 3.156 0.569 1.00 11.94 O +ANISOU 663 O TYR A 46 2035 1489 1013 -349 386 73 O +ATOM 664 CB TYR A 46 14.953 6.102 -0.912 1.00 10.43 C +ANISOU 664 CB TYR A 46 1698 1639 625 -241 298 217 C +ATOM 665 CG TYR A 46 14.628 7.583 -0.782 1.00 11.55 C +ANISOU 665 CG TYR A 46 1881 1684 825 -87 356 187 C +ATOM 666 CD1 TYR A 46 14.309 8.169 0.427 1.00 12.31 C +ANISOU 666 CD1 TYR A 46 1960 1675 1044 180 173 304 C +ATOM 667 CD2 TYR A 46 14.639 8.397 -1.908 1.00 11.67 C +ANISOU 667 CD2 TYR A 46 1960 1716 757 -165 209 297 C +ATOM 668 CE1 TYR A 46 13.991 9.520 0.492 1.00 12.07 C +ANISOU 668 CE1 TYR A 46 2010 1709 867 -46 379 52 C +ATOM 669 CE2 TYR A 46 14.332 9.724 -1.845 1.00 12.51 C +ANISOU 669 CE2 TYR A 46 1990 1735 1028 -19 367 103 C +ATOM 670 CZ TYR A 46 14.014 10.303 -0.642 1.00 11.97 C +ANISOU 670 CZ TYR A 46 1982 1656 911 -62 243 113 C +ATOM 671 OH TYR A 46 13.738 11.658 -0.585 1.00 12.79 O +ANISOU 671 OH TYR A 46 2068 1636 1154 -58 93 222 O +ATOM 672 H TYR A 46 17.154 6.581 0.080 1.00 13.24 H +ATOM 673 HA TYR A 46 14.952 5.567 1.066 1.00 13.83 H +ATOM 674 HB2 TYR A 46 15.582 6.012 -1.645 1.00 12.53 H +ATOM 675 HB3 TYR A 46 14.124 5.647 -1.128 1.00 12.53 H +ATOM 676 HD1 TYR A 46 14.307 7.656 1.203 1.00 14.80 H +ATOM 677 HD2 TYR A 46 14.863 8.025 -2.730 1.00 14.02 H +ATOM 678 HE1 TYR A 46 13.760 9.900 1.309 1.00 14.51 H +ATOM 679 HE2 TYR A 46 14.338 10.238 -2.620 1.00 15.03 H +ATOM 680 HH TYR A 46 13.787 11.994 -1.353 1.00 15.37 H +ATOM 681 N THR A 47 16.753 3.493 -0.572 1.00 11.27 N +ANISOU 681 N THR A 47 1949 1522 812 -74 351 -76 N +ATOM 682 CA THR A 47 17.048 2.071 -0.765 1.00 13.79 C +ANISOU 682 CA THR A 47 2414 1633 1192 47 662 -240 C +ATOM 683 C THR A 47 17.176 1.353 0.574 1.00 12.38 C +ANISOU 683 C THR A 47 1886 1541 1278 -220 362 -307 C +ATOM 684 O THR A 47 16.643 0.258 0.757 1.00 13.20 O +ANISOU 684 O THR A 47 2238 1484 1294 -185 168 -233 O +ATOM 685 CB THR A 47 18.342 1.936 -1.564 1.00 15.89 C +ANISOU 685 CB THR A 47 2888 1848 1300 200 958 -12 C +ATOM 686 OG1 THR A 47 18.152 2.561 -2.832 1.00 18.42 O +ANISOU 686 OG1 THR A 47 3397 2070 1532 5 1070 -264 O +ATOM 687 CG2 THR A 47 18.722 0.477 -1.734 1.00 18.08 C +ANISOU 687 CG2 THR A 47 3223 2088 1559 349 1080 -70 C +ATOM 688 H THR A 47 17.332 4.012 -0.940 1.00 13.55 H +ATOM 689 HA THR A 47 16.325 1.656 -1.261 1.00 16.57 H +ATOM 690 HB THR A 47 19.077 2.364 -1.099 1.00 19.09 H +ATOM 691 HG1 THR A 47 18.856 2.506 -3.287 1.00 22.13 H +ATOM 692 HG21 THR A 47 19.392 0.388 -2.431 1.00 21.72 H +ATOM 693 HG22 THR A 47 19.083 0.130 -0.904 1.00 21.72 H +ATOM 694 HG23 THR A 47 17.941 -0.042 -1.981 1.00 21.72 H +ATOM 695 N ARG A 48 17.958 1.949 1.478 1.00 12.49 N +ANISOU 695 N ARG A 48 2206 1552 989 -225 665 -45 N +ATOM 696 CA ARG A 48 18.156 1.350 2.798 1.00 12.04 C +ANISOU 696 CA ARG A 48 2020 1618 936 160 327 109 C +ATOM 697 C ARG A 48 16.840 1.259 3.560 1.00 11.84 C +ANISOU 697 C ARG A 48 2178 1539 781 7 375 219 C +ATOM 698 O ARG A 48 16.564 0.256 4.227 1.00 13.04 O +ANISOU 698 O ARG A 48 2204 1624 1128 -105 354 167 O +ATOM 699 CB ARG A 48 19.174 2.183 3.573 1.00 14.28 C +ANISOU 699 CB ARG A 48 2078 2060 1289 135 279 157 C +ATOM 700 CG ARG A 48 19.408 1.737 4.999 1.00 17.36 C +ANISOU 700 CG ARG A 48 2062 2587 1948 86 546 311 C +ATOM 701 CD ARG A 48 19.886 0.299 5.081 1.00 21.17 C +ANISOU 701 CD ARG A 48 2419 3078 2545 267 537 553 C +ATOM 702 NE ARG A 48 20.386 0.001 6.413 1.00 24.81 N +ANISOU 702 NE ARG A 48 2869 3418 3138 295 624 789 N +ATOM 703 CZ ARG A 48 20.712 -1.209 6.840 1.00 28.58 C +ANISOU 703 CZ ARG A 48 3316 3688 3854 344 747 616 C +ATOM 704 NH1 ARG A 48 20.610 -2.262 6.039 1.00 28.77 N +ANISOU 704 NH1 ARG A 48 3086 3776 4070 354 926 471 N +ATOM 705 NH2 ARG A 48 21.150 -1.351 8.077 1.00 31.05 N +ANISOU 705 NH2 ARG A 48 3827 3839 4130 373 639 609 N +ATOM 706 H ARG A 48 18.379 2.689 1.354 1.00 15.02 H +ATOM 707 HA ARG A 48 18.503 0.449 2.701 1.00 14.47 H +ATOM 708 HB2 ARG A 48 20.025 2.137 3.110 1.00 17.16 H +ATOM 709 HB3 ARG A 48 18.862 3.101 3.602 1.00 17.16 H +ATOM 710 HG2 ARG A 48 20.084 2.303 5.403 1.00 20.86 H +ATOM 711 HG3 ARG A 48 18.577 1.807 5.495 1.00 20.86 H +ATOM 712 HD2 ARG A 48 19.148 -0.300 4.887 1.00 25.42 H +ATOM 713 HD3 ARG A 48 20.603 0.159 4.443 1.00 25.42 H +ATOM 714 HE ARG A 48 20.476 0.657 6.962 1.00 29.79 H +ATOM 715 HH11 ARG A 48 20.329 -2.163 5.232 1.00 34.55 H +ATOM 716 HH12 ARG A 48 20.824 -3.044 6.327 1.00 34.55 H +ATOM 717 HH21 ARG A 48 21.219 -0.664 8.590 1.00 37.28 H +ATOM 718 HH22 ARG A 48 21.366 -2.130 8.370 1.00 37.28 H +ATOM 719 N HIS A 49 16.046 2.322 3.532 1.00 11.08 N +ANISOU 719 N HIS A 49 2091 1505 613 -93 273 13 N +ATOM 720 CA HIS A 49 14.782 2.318 4.255 1.00 11.57 C +ANISOU 720 CA HIS A 49 2208 1605 582 -121 74 139 C +ATOM 721 C HIS A 49 13.870 1.202 3.741 1.00 11.67 C +ANISOU 721 C HIS A 49 2182 1638 613 -160 226 -94 C +ATOM 722 O HIS A 49 13.255 0.485 4.530 1.00 11.67 O +ANISOU 722 O HIS A 49 2025 1589 821 -157 514 0 O +ATOM 723 CB HIS A 49 14.110 3.686 4.120 1.00 10.49 C +ANISOU 723 CB HIS A 49 1694 1564 728 -158 246 320 C +ATOM 724 CG HIS A 49 12.978 3.878 5.083 1.00 10.98 C +ANISOU 724 CG HIS A 49 1709 1545 916 -140 256 59 C +ATOM 725 ND1 HIS A 49 11.732 3.327 4.866 1.00 12.75 N +ANISOU 725 ND1 HIS A 49 1953 1732 1161 94 223 173 N +ATOM 726 CD2 HIS A 49 12.915 4.529 6.264 1.00 13.79 C +ANISOU 726 CD2 HIS A 49 2412 1744 1083 -271 412 -139 C +ATOM 727 CE1 HIS A 49 10.953 3.612 5.898 1.00 13.07 C +ANISOU 727 CE1 HIS A 49 2015 1833 1119 -20 476 -185 C +ATOM 728 NE2 HIS A 49 11.644 4.355 6.745 1.00 14.25 N +ANISOU 728 NE2 HIS A 49 2484 1846 1086 -130 614 -185 N +ATOM 729 H HIS A 49 16.213 3.051 3.107 1.00 13.31 H +ATOM 730 HA HIS A 49 14.945 2.159 5.198 1.00 13.90 H +ATOM 731 HB2 HIS A 49 14.768 4.378 4.289 1.00 12.61 H +ATOM 732 HB3 HIS A 49 13.757 3.776 3.221 1.00 12.61 H +ATOM 733 HD2 HIS A 49 13.602 5.004 6.673 1.00 16.57 H +ATOM 734 HE1 HIS A 49 10.071 3.337 6.008 1.00 15.71 H +ATOM 735 HE2 HIS A 49 11.343 4.679 7.483 1.00 17.13 H +ATOM 736 N GLU A 50 13.807 1.052 2.422 1.00 11.76 N +ANISOU 736 N GLU A 50 1965 1790 712 -352 232 -43 N +ATOM 737 CA GLU A 50 12.983 0.020 1.806 1.00 13.43 C +ANISOU 737 CA GLU A 50 2240 2076 785 -414 129 67 C +ATOM 738 C GLU A 50 13.377 -1.359 2.325 1.00 12.53 C +ANISOU 738 C GLU A 50 2212 1646 901 -499 561 -6 C +ATOM 739 O GLU A 50 12.521 -2.171 2.676 1.00 12.63 O +ANISOU 739 O GLU A 50 2397 1485 917 -132 332 -90 O +ATOM 740 CB GLU A 50 13.134 0.058 0.285 1.00 17.89 C +ANISOU 740 CB GLU A 50 2895 2856 1047 -717 -240 -134 C +ATOM 741 CG GLU A 50 12.232 1.066 -0.407 1.00 24.68 C +ANISOU 741 CG GLU A 50 4175 3698 1503 -695 -148 -225 C +ATOM 742 CD GLU A 50 12.529 1.193 -1.888 1.00 32.74 C +ANISOU 742 CD GLU A 50 5574 4585 2280 -726 538 -361 C +ATOM 743 OE1 GLU A 50 11.823 0.553 -2.694 1.00 35.90 O +ANISOU 743 OE1 GLU A 50 6026 4971 2642 -388 984 -669 O +ATOM 744 OE2 GLU A 50 13.472 1.931 -2.245 1.00 35.91 O +ANISOU 744 OE2 GLU A 50 6217 5048 2379 -911 819 -244 O +ATOM 745 H GLU A 50 14.236 1.539 1.858 1.00 14.13 H +ATOM 746 HA GLU A 50 12.041 0.178 2.028 1.00 16.14 H +ATOM 747 HB2 GLU A 50 14.052 0.286 0.069 1.00 21.49 H +ATOM 748 HB3 GLU A 50 12.923 -0.820 -0.071 1.00 21.49 H +ATOM 749 HG2 GLU A 50 11.309 0.783 -0.310 1.00 29.63 H +ATOM 750 HG3 GLU A 50 12.357 1.937 0.002 1.00 29.63 H +ATOM 751 N GLU A 51 14.681 -1.614 2.370 1.00 13.51 N +ANISOU 751 N GLU A 51 2227 1600 1306 -449 520 104 N +ATOM 752 CA GLU A 51 15.203 -2.893 2.837 1.00 15.33 C +ANISOU 752 CA GLU A 51 2357 1779 1690 -352 499 24 C +ATOM 753 C GLU A 51 14.815 -3.158 4.288 1.00 14.89 C +ANISOU 753 C GLU A 51 2689 1491 1476 -392 373 126 C +ATOM 754 O GLU A 51 14.445 -4.276 4.648 1.00 14.79 O +ANISOU 754 O GLU A 51 2808 1600 1212 -435 309 -5 O +ATOM 755 CB GLU A 51 16.726 -2.924 2.696 1.00 18.45 C +ATOM 756 CG GLU A 51 17.404 -4.006 3.520 1.00 54.66 C +ATOM 757 H GLU A 51 15.290 -1.055 2.133 1.00 16.23 H +ATOM 758 HA GLU A 51 14.832 -3.613 2.286 1.00 18.42 H +ATOM 759 N LEU A 52 14.906 -2.126 5.120 1.00 12.94 N +ANISOU 759 N LEU A 52 2344 1381 1190 -249 485 202 N +ATOM 760 CA LEU A 52 14.568 -2.249 6.532 1.00 13.58 C +ANISOU 760 CA LEU A 52 2403 1484 1272 -296 466 207 C +ATOM 761 C LEU A 52 13.069 -2.446 6.727 1.00 12.99 C +ANISOU 761 C LEU A 52 2308 1574 1055 -293 447 458 C +ATOM 762 O LEU A 52 12.642 -3.294 7.511 1.00 14.46 O +ANISOU 762 O LEU A 52 2846 1573 1077 -304 293 244 O +ATOM 763 CB LEU A 52 15.025 -1.005 7.297 1.00 13.01 C +ANISOU 763 CB LEU A 52 2237 1640 1066 -446 460 -85 C +ATOM 764 CG LEU A 52 16.533 -0.752 7.321 1.00 14.65 C +ANISOU 764 CG LEU A 52 2180 2008 1377 -269 51 -42 C +ATOM 765 CD1 LEU A 52 16.849 0.510 8.109 1.00 14.21 C +ANISOU 765 CD1 LEU A 52 2024 2010 1364 -355 43 -548 C +ATOM 766 CD2 LEU A 52 17.267 -1.948 7.906 1.00 15.47 C +ANISOU 766 CD2 LEU A 52 2219 2386 1273 -403 268 -60 C +ATOM 767 H LEU A 52 15.163 -1.339 4.889 1.00 15.55 H +ATOM 768 HA LEU A 52 15.029 -3.028 6.907 1.00 16.31 H +ATOM 769 HB2 LEU A 52 14.608 -0.227 6.893 1.00 15.63 H +ATOM 770 HB3 LEU A 52 14.730 -1.086 8.217 1.00 15.63 H +ATOM 771 HG LEU A 52 16.844 -0.624 6.411 1.00 17.60 H +ATOM 772 HD11 LEU A 52 17.800 0.642 8.118 1.00 17.07 H +ATOM 773 HD12 LEU A 52 16.417 1.257 7.688 1.00 17.07 H +ATOM 774 HD13 LEU A 52 16.523 0.407 9.006 1.00 17.07 H +ATOM 775 HD21 LEU A 52 18.070 -1.641 8.334 1.00 18.59 H +ATOM 776 HD22 LEU A 52 16.698 -2.380 8.547 1.00 18.59 H +ATOM 777 HD23 LEU A 52 17.486 -2.557 7.197 1.00 18.59 H +ATOM 778 N LEU A 53 12.261 -1.708 6.015 1.00 11.61 N +ANISOU 778 N LEU A 53 1919 1669 824 -302 487 220 N +ATOM 779 CA LEU A 53 10.827 -1.780 6.112 1.00 12.22 C +ANISOU 779 CA LEU A 53 1896 1772 975 -424 419 -53 C +ATOM 780 C LEU A 53 10.318 -3.174 5.750 1.00 12.80 C +ANISOU 780 C LEU A 53 1961 1895 1006 -500 390 -119 C +ATOM 781 O LEU A 53 9.492 -3.704 6.394 1.00 13.38 O +ANISOU 781 O LEU A 53 2009 1673 1402 -348 529 59 O +ATOM 782 CB LEU A 53 10.179 -0.749 5.197 1.00 14.66 C +ANISOU 782 CB LEU A 53 2257 1843 1469 -274 343 181 C +ATOM 783 CG LEU A 53 8.676 -0.689 5.305 1.00 18.29 C +ANISOU 783 CG LEU A 53 2748 2009 2192 -34 20 231 C +ATOM 784 CD1 LEU A 53 8.135 0.704 5.156 1.00 20.21 C +ANISOU 784 CD1 LEU A 53 3059 2132 2488 161 45 701 C +ATOM 785 CD2 LEU A 53 7.976 -1.619 4.361 1.00 19.01 C +ANISOU 785 CD2 LEU A 53 2677 2001 2545 393 159 64 C +ATOM 786 H LEU A 53 12.532 -1.129 5.440 1.00 13.96 H +ATOM 787 HA LEU A 53 10.557 -1.584 7.034 1.00 14.68 H +ATOM 788 HB2 LEU A 53 10.526 0.128 5.420 1.00 17.61 H +ATOM 789 HB3 LEU A 53 10.400 -0.967 4.278 1.00 17.61 H +ATOM 790 HG LEU A 53 8.439 -0.980 6.200 1.00 21.97 H +ATOM 791 HD11 LEU A 53 7.245 0.657 4.798 1.00 24.28 H +ATOM 792 HD12 LEU A 53 8.119 1.127 6.018 1.00 24.28 H +ATOM 793 HD13 LEU A 53 8.702 1.197 4.560 1.00 24.28 H +ATOM 794 HD21 LEU A 53 7.414 -2.212 4.866 1.00 22.83 H +ATOM 795 HD22 LEU A 53 7.443 -1.103 3.753 1.00 22.83 H +ATOM 796 HD23 LEU A 53 8.632 -2.123 3.875 1.00 22.83 H +ATOM 797 N ASN A 54 10.857 -3.754 4.703 1.00 13.97 N +ANISOU 797 N ASN A 54 1925 2152 1230 -467 356 -167 N +ATOM 798 CA ASN A 54 10.380 -5.064 4.312 1.00 14.98 C +ANISOU 798 CA ASN A 54 2257 2304 1131 -650 323 -379 C +ATOM 799 C ASN A 54 10.616 -6.143 5.337 1.00 13.34 C +ANISOU 799 C ASN A 54 1823 1847 1400 -489 254 -288 C +ATOM 800 O ASN A 54 9.777 -6.977 5.517 1.00 13.05 O +ANISOU 800 O ASN A 54 1960 1561 1439 -238 128 -277 O +ATOM 801 CB ASN A 54 10.871 -5.387 2.898 1.00 18.97 C +ANISOU 801 CB ASN A 54 3239 2782 1187 -1025 532 -352 C +ATOM 802 CG ASN A 54 9.946 -4.756 1.883 1.00 27.58 C +ANISOU 802 CG ASN A 54 4807 3521 2152 -1236 859 -133 C +ATOM 803 OD1 ASN A 54 10.310 -3.790 1.259 1.00 31.46 O +ANISOU 803 OD1 ASN A 54 5538 3790 2626 -1211 543 -10 O +ATOM 804 ND2 ASN A 54 8.704 -5.250 1.782 1.00 30.07 N +ANISOU 804 ND2 ASN A 54 5112 3927 2387 -1283 1119 -97 N +ATOM 805 H ASN A 54 11.482 -3.426 4.211 1.00 16.78 H +ATOM 806 HA ASN A 54 9.406 -4.992 4.237 1.00 18.00 H +ATOM 807 HB2 ASN A 54 11.761 -5.022 2.773 1.00 22.78 H +ATOM 808 HB3 ASN A 54 10.874 -6.348 2.764 1.00 22.78 H +ATOM 809 HD21 ASN A 54 8.565 -6.176 1.491 1.00 36.11 H +ATOM 810 HD22 ASN A 54 7.934 -4.685 2.002 1.00 36.11 H +ATOM 811 N ARG A 55 11.743 -6.080 6.022 1.00 14.12 N +ANISOU 811 N ARG A 55 2018 1821 1526 -484 614 -315 N +ATOM 812 CA ARG A 55 12.017 -7.044 7.074 1.00 14.03 C +ANISOU 812 CA ARG A 55 1935 1725 1669 -353 392 -211 C +ATOM 813 C ARG A 55 11.050 -6.845 8.252 1.00 13.26 C +ANISOU 813 C ARG A 55 2041 1507 1489 -228 325 102 C +ATOM 814 O ARG A 55 10.595 -7.771 8.813 1.00 12.96 O +ANISOU 814 O ARG A 55 1917 1447 1559 -146 292 28 O +ATOM 815 CB ARG A 55 13.465 -6.931 7.555 1.00 16.46 C +ANISOU 815 CB ARG A 55 1931 2098 2225 -210 585 -385 C +ATOM 816 CG ARG A 55 14.510 -7.360 6.530 1.00 18.87 C +ANISOU 816 CG ARG A 55 1899 2376 2893 -41 654 -590 C +ATOM 817 CD ARG A 55 15.873 -6.860 6.937 1.00 21.96 C +ANISOU 817 CD ARG A 55 1894 2762 3689 66 681 -738 C +ATOM 818 NE ARG A 55 16.818 -7.063 5.868 1.00 25.81 N +ANISOU 818 NE ARG A 55 2309 3148 4348 -41 689 -895 N +ATOM 819 CZ ARG A 55 18.056 -6.619 5.883 1.00 27.65 C +ANISOU 819 CZ ARG A 55 2312 3342 4851 122 705 -1110 C +ATOM 820 NH1 ARG A 55 18.529 -5.968 6.912 1.00 28.73 N +ANISOU 820 NH1 ARG A 55 2500 3422 4993 96 635 -1183 N +ATOM 821 NH2 ARG A 55 18.842 -6.888 4.861 1.00 29.80 N +ANISOU 821 NH2 ARG A 55 2702 3501 5120 -36 834 -1216 N +ATOM 822 H ARG A 55 12.362 -5.496 5.901 1.00 16.97 H +ATOM 823 HA ARG A 55 11.884 -7.949 6.722 1.00 16.85 H +ATOM 824 HB2 ARG A 55 13.643 -6.007 7.787 1.00 19.77 H +ATOM 825 HB3 ARG A 55 13.576 -7.491 8.340 1.00 19.77 H +ATOM 826 HG2 ARG A 55 14.539 -8.329 6.483 1.00 22.66 H +ATOM 827 HG3 ARG A 55 14.288 -6.984 5.664 1.00 22.66 H +ATOM 828 HD2 ARG A 55 15.825 -5.911 7.129 1.00 26.38 H +ATOM 829 HD3 ARG A 55 16.179 -7.350 7.716 1.00 26.38 H +ATOM 830 HE ARG A 55 16.534 -7.588 5.103 1.00 30.99 H +ATOM 831 HH11 ARG A 55 18.021 -5.801 7.585 1.00 34.50 H +ATOM 832 HH12 ARG A 55 19.342 -5.689 6.907 1.00 34.50 H +ATOM 833 HH21 ARG A 55 18.535 -7.320 4.184 1.00 35.78 H +ATOM 834 HH22 ARG A 55 19.654 -6.604 4.857 1.00 35.78 H +ATOM 835 N ILE A 56 10.808 -5.595 8.640 1.00 11.98 N +ANISOU 835 N ILE A 56 2000 1413 1138 -180 238 30 N +ATOM 836 CA ILE A 56 9.880 -5.326 9.731 1.00 11.37 C +ANISOU 836 CA ILE A 56 1924 1467 930 -241 70 -147 C +ATOM 837 C ILE A 56 8.474 -5.754 9.351 1.00 10.30 C +ANISOU 837 C ILE A 56 1752 1447 716 -326 193 160 C +ATOM 838 O ILE A 56 7.737 -6.293 10.186 1.00 11.23 O +ANISOU 838 O ILE A 56 1995 1541 730 -381 119 94 O +ATOM 839 CB ILE A 56 9.922 -3.832 10.080 1.00 12.38 C +ANISOU 839 CB ILE A 56 2081 1499 1124 -207 105 -133 C +ATOM 840 CG1 ILE A 56 11.306 -3.398 10.558 1.00 14.92 C +ANISOU 840 CG1 ILE A 56 2271 1623 1775 -123 -29 -43 C +ATOM 841 CG2 ILE A 56 8.890 -3.514 11.133 1.00 14.18 C +ANISOU 841 CG2 ILE A 56 2498 1699 1190 -377 160 -416 C +ATOM 842 CD1 ILE A 56 11.539 -1.899 10.487 1.00 15.03 C +ANISOU 842 CD1 ILE A 56 2289 1650 1771 -226 -424 48 C +ATOM 843 H ILE A 56 11.161 -4.893 8.289 1.00 14.39 H +ATOM 844 HA ILE A 56 10.152 -5.841 10.507 1.00 13.67 H +ATOM 845 HB ILE A 56 9.722 -3.340 9.268 1.00 14.88 H +ATOM 846 HG12 ILE A 56 11.416 -3.671 11.482 1.00 17.93 H +ATOM 847 HG13 ILE A 56 11.976 -3.828 10.004 1.00 17.93 H +ATOM 848 HG21 ILE A 56 9.111 -2.664 11.545 1.00 17.03 H +ATOM 849 HG22 ILE A 56 8.017 -3.461 10.714 1.00 17.03 H +ATOM 850 HG23 ILE A 56 8.894 -4.217 11.802 1.00 17.03 H +ATOM 851 HD11 ILE A 56 12.470 -1.714 10.685 1.00 18.05 H +ATOM 852 HD12 ILE A 56 11.323 -1.588 9.594 1.00 18.05 H +ATOM 853 HD13 ILE A 56 10.969 -1.460 11.138 1.00 18.05 H +ATOM 854 N LEU A 57 8.059 -5.457 8.119 1.00 10.41 N +ANISOU 854 N LEU A 57 1764 1571 622 -276 118 167 N +ATOM 855 CA LEU A 57 6.741 -5.843 7.621 1.00 11.35 C +ANISOU 855 CA LEU A 57 2049 1494 771 -388 -2 319 C +ATOM 856 C LEU A 57 6.507 -7.340 7.757 1.00 10.51 C +ANISOU 856 C LEU A 57 1992 1432 569 -379 100 -16 C +ATOM 857 O LEU A 57 5.450 -7.770 8.238 1.00 10.94 O +ANISOU 857 O LEU A 57 1962 1453 742 -367 104 68 O +ATOM 858 CB LEU A 57 6.615 -5.413 6.164 1.00 12.29 C +ANISOU 858 CB LEU A 57 2106 1681 883 -304 -77 177 C +ATOM 859 CG LEU A 57 5.380 -5.860 5.399 1.00 13.85 C +ANISOU 859 CG LEU A 57 2380 1885 997 -267 -17 33 C +ATOM 860 CD1 LEU A 57 4.110 -5.212 6.010 1.00 14.85 C +ANISOU 860 CD1 LEU A 57 2441 1921 1279 -219 -98 -117 C +ATOM 861 CD2 LEU A 57 5.496 -5.542 3.903 1.00 14.85 C +ANISOU 861 CD2 LEU A 57 2629 2113 902 -6 46 187 C +ATOM 862 H LEU A 57 8.529 -5.026 7.542 1.00 12.52 H +ATOM 863 HA LEU A 57 6.060 -5.392 8.144 1.00 13.65 H +ATOM 864 HB2 LEU A 57 6.623 -4.443 6.140 1.00 14.77 H +ATOM 865 HB3 LEU A 57 7.383 -5.763 5.685 1.00 14.77 H +ATOM 866 HG LEU A 57 5.299 -6.824 5.475 1.00 16.64 H +ATOM 867 HD11 LEU A 57 3.339 -5.464 5.478 1.00 17.84 H +ATOM 868 HD12 LEU A 57 4.001 -5.528 6.920 1.00 17.84 H +ATOM 869 HD13 LEU A 57 4.214 -4.248 6.005 1.00 17.84 H +ATOM 870 HD21 LEU A 57 4.693 -5.846 3.452 1.00 17.85 H +ATOM 871 HD22 LEU A 57 5.596 -4.584 3.791 1.00 17.85 H +ATOM 872 HD23 LEU A 57 6.271 -6.000 3.542 1.00 17.85 H +ATOM 873 N GLU A 58 7.481 -8.147 7.344 1.00 10.46 N +ANISOU 873 N GLU A 58 1897 1399 678 -343 236 -113 N +ATOM 874 CA GLU A 58 7.291 -9.594 7.411 1.00 11.19 C +ANISOU 874 CA GLU A 58 2184 1341 728 -257 68 -38 C +ATOM 875 C GLU A 58 7.280 -10.104 8.841 1.00 10.22 C +ANISOU 875 C GLU A 58 1843 1316 724 -50 244 119 C +ATOM 876 O GLU A 58 6.535 -11.033 9.147 1.00 11.56 O +ANISOU 876 O GLU A 58 1925 1382 1087 -131 168 4 O +ATOM 877 CB GLU A 58 8.307 -10.338 6.557 1.00 14.08 C +ANISOU 877 CB GLU A 58 2907 1649 794 -169 304 65 C +ATOM 878 CG GLU A 58 8.089 -10.072 5.050 1.00 18.01 C +ANISOU 878 CG GLU A 58 3849 1950 1045 -157 287 191 C +ATOM 879 CD GLU A 58 6.604 -10.162 4.610 1.00 18.51 C +ANISOU 879 CD GLU A 58 3740 2092 1200 -127 49 166 C +ATOM 880 OE1 GLU A 58 5.904 -11.101 5.028 1.00 18.42 O +ANISOU 880 OE1 GLU A 58 3698 2140 1159 -233 -54 -183 O +ATOM 881 OE2 GLU A 58 6.122 -9.301 3.834 1.00 20.09 O +ANISOU 881 OE2 GLU A 58 3846 2202 1586 36 -62 152 O +ATOM 882 H GLU A 58 8.240 -7.891 7.030 1.00 12.58 H +ATOM 883 HA GLU A 58 6.423 -9.795 7.027 1.00 13.45 H +ATOM 884 HB2 GLU A 58 9.200 -10.043 6.793 1.00 16.92 H +ATOM 885 HB3 GLU A 58 8.220 -11.291 6.714 1.00 16.92 H +ATOM 886 HG2 GLU A 58 8.406 -9.179 4.841 1.00 21.64 H +ATOM 887 HG3 GLU A 58 8.589 -10.729 4.541 1.00 21.64 H +ATOM 888 N LYS A 59 8.061 -9.496 9.729 1.00 10.88 N +ANISOU 888 N LYS A 59 2106 1303 724 -145 185 152 N +ATOM 889 CA LYS A 59 8.013 -9.878 11.138 1.00 11.49 C +ANISOU 889 CA LYS A 59 2114 1357 893 -61 213 282 C +ATOM 890 C LYS A 59 6.657 -9.530 11.742 1.00 11.20 C +ANISOU 890 C LYS A 59 2059 1415 782 -147 412 10 C +ATOM 891 O LYS A 59 6.052 -10.348 12.423 1.00 10.85 O +ANISOU 891 O LYS A 59 2013 1382 728 -265 230 -16 O +ATOM 892 CB LYS A 59 9.137 -9.195 11.910 1.00 12.17 C +ANISOU 892 CB LYS A 59 2306 1574 743 26 389 233 C +ATOM 893 CG LYS A 59 9.293 -9.763 13.298 1.00 13.92 C +ANISOU 893 CG LYS A 59 2474 1909 907 67 276 164 C +ATOM 894 CD LYS A 59 10.571 -9.313 13.968 1.00 15.96 C +ANISOU 894 CD LYS A 59 2599 2221 1244 -287 22 88 C +ATOM 895 CE LYS A 59 10.578 -9.781 15.402 1.00 18.94 C +ANISOU 895 CE LYS A 59 2693 2542 1961 -314 293 -126 C +ATOM 896 NZ LYS A 59 11.802 -9.440 16.148 1.00 23.58 N +ANISOU 896 NZ LYS A 59 3233 2732 2995 -338 791 -332 N +ATOM 897 H LYS A 59 8.620 -8.868 9.546 1.00 13.08 H +ATOM 898 HA LYS A 59 8.146 -10.836 11.210 1.00 13.80 H +ATOM 899 HB2 LYS A 59 9.973 -9.321 11.434 1.00 14.62 H +ATOM 900 HB3 LYS A 59 8.940 -8.249 11.989 1.00 14.62 H +ATOM 901 HG2 LYS A 59 8.548 -9.471 13.846 1.00 16.73 H +ATOM 902 HG3 LYS A 59 9.307 -10.731 13.245 1.00 16.73 H +ATOM 903 HD2 LYS A 59 11.335 -9.696 13.510 1.00 19.18 H +ATOM 904 HD3 LYS A 59 10.627 -8.345 13.954 1.00 19.18 H +ATOM 905 HE2 LYS A 59 9.830 -9.373 15.865 1.00 22.75 H +ATOM 906 HE3 LYS A 59 10.488 -10.747 15.413 1.00 22.75 H +ATOM 907 HZ1 LYS A 59 11.744 -9.743 16.983 1.00 28.32 H +ATOM 908 HZ2 LYS A 59 12.510 -9.809 15.755 1.00 28.32 H +ATOM 909 HZ3 LYS A 59 11.910 -8.557 16.168 1.00 28.32 H +ATOM 910 N ALA A 60 6.149 -8.326 11.469 1.00 11.06 N +ANISOU 910 N ALA A 60 2025 1432 745 -4 430 10 N +ATOM 911 CA ALA A 60 4.845 -7.940 12.005 1.00 11.14 C +ANISOU 911 CA ALA A 60 2180 1453 601 -30 265 41 C +ATOM 912 C ALA A 60 3.745 -8.835 11.459 1.00 10.79 C +ANISOU 912 C ALA A 60 2103 1438 559 -20 190 -63 C +ATOM 913 O ALA A 60 2.810 -9.206 12.181 1.00 11.78 O +ANISOU 913 O ALA A 60 2278 1471 726 -159 445 3 O +ATOM 914 CB ALA A 60 4.554 -6.481 11.661 1.00 11.48 C +ANISOU 914 CB ALA A 60 1925 1501 936 -204 170 140 C +ATOM 915 H ALA A 60 6.532 -7.726 10.986 1.00 13.29 H +ATOM 916 HA ALA A 60 4.863 -8.030 12.971 1.00 13.40 H +ATOM 917 HB1 ALA A 60 3.688 -6.238 12.024 1.00 13.80 H +ATOM 918 HB2 ALA A 60 5.244 -5.921 12.049 1.00 13.80 H +ATOM 919 HB3 ALA A 60 4.549 -6.379 10.696 1.00 13.80 H +ATOM 920 N ARG A 61 3.859 -9.237 10.192 1.00 10.47 N +ANISOU 920 N ARG A 61 1979 1450 551 66 245 60 N +ATOM 921 CA ARG A 61 2.880 -10.148 9.605 1.00 11.68 C +ANISOU 921 CA ARG A 61 2113 1594 732 230 231 213 C +ATOM 922 C ARG A 61 2.901 -11.501 10.307 1.00 10.52 C +ANISOU 922 C ARG A 61 1801 1610 585 96 272 161 C +ATOM 923 O ARG A 61 1.847 -12.040 10.652 1.00 11.80 O +ANISOU 923 O ARG A 61 1983 1733 769 -86 469 -6 O +ATOM 924 CB ARG A 61 3.138 -10.318 8.107 1.00 11.74 C +ANISOU 924 CB ARG A 61 2108 1628 726 207 174 183 C +ATOM 925 CG ARG A 61 1.952 -10.900 7.363 1.00 13.39 C +ANISOU 925 CG ARG A 61 2218 1756 1113 -60 17 267 C +ATOM 926 CD ARG A 61 2.294 -11.396 5.951 1.00 13.83 C +ANISOU 926 CD ARG A 61 2403 1922 929 -294 -71 -52 C +ATOM 927 NE ARG A 61 3.054 -10.407 5.176 1.00 16.72 N +ANISOU 927 NE ARG A 61 3196 2090 1068 -131 -94 -76 N +ATOM 928 CZ ARG A 61 2.526 -9.355 4.572 1.00 17.80 C +ANISOU 928 CZ ARG A 61 3419 2012 1331 50 -78 -218 C +ATOM 929 NH1 ARG A 61 1.216 -9.155 4.594 1.00 19.69 N +ANISOU 929 NH1 ARG A 61 3869 2094 1520 369 -390 -170 N +ATOM 930 NH2 ARG A 61 3.308 -8.523 3.909 1.00 18.07 N +ANISOU 930 NH2 ARG A 61 3546 1979 1340 -117 -348 -45 N +ATOM 931 H ARG A 61 4.488 -8.999 9.656 1.00 12.59 H +ATOM 932 HA ARG A 61 1.997 -9.761 9.713 1.00 14.04 H +ATOM 933 HB2 ARG A 61 3.337 -9.450 7.722 1.00 14.11 H +ATOM 934 HB3 ARG A 61 3.892 -10.916 7.983 1.00 14.11 H +ATOM 935 HG2 ARG A 61 1.606 -11.654 7.866 1.00 16.09 H +ATOM 936 HG3 ARG A 61 1.269 -10.216 7.279 1.00 16.09 H +ATOM 937 HD2 ARG A 61 2.830 -12.201 6.019 1.00 16.61 H +ATOM 938 HD3 ARG A 61 1.471 -11.585 5.473 1.00 16.61 H +ATOM 939 HE ARG A 61 3.904 -10.520 5.110 1.00 20.09 H +ATOM 940 HH11 ARG A 61 0.703 -9.711 5.003 1.00 23.66 H +ATOM 941 HH12 ARG A 61 0.879 -8.469 4.199 1.00 23.66 H +ATOM 942 HH21 ARG A 61 4.155 -8.667 3.872 1.00 21.70 H +ATOM 943 HH22 ARG A 61 2.970 -7.838 3.514 1.00 21.70 H +ATOM 944 N ARG A 62 4.091 -12.075 10.499 1.00 10.42 N +ANISOU 944 N ARG A 62 1854 1484 621 -107 242 98 N +ATOM 945 CA ARG A 62 4.167 -13.359 11.189 1.00 11.79 C +ANISOU 945 CA ARG A 62 2198 1478 804 56 357 74 C +ATOM 946 C ARG A 62 3.615 -13.266 12.608 1.00 11.15 C +ANISOU 946 C ARG A 62 2218 1312 708 121 439 65 C +ATOM 947 O ARG A 62 3.077 -14.255 13.135 1.00 12.67 O +ANISOU 947 O ARG A 62 2543 1404 867 -39 512 174 O +ATOM 948 CB ARG A 62 5.619 -13.840 11.269 1.00 12.71 C +ANISOU 948 CB ARG A 62 2508 1529 793 162 397 212 C +ATOM 949 CG ARG A 62 6.263 -14.246 9.981 1.00 13.18 C +ANISOU 949 CG ARG A 62 2547 1573 888 45 525 57 C +ATOM 950 CD ARG A 62 7.575 -14.997 10.256 1.00 13.60 C +ANISOU 950 CD ARG A 62 2581 1590 997 20 178 5 C +ATOM 951 NE ARG A 62 8.568 -14.213 10.991 1.00 14.66 N +ANISOU 951 NE ARG A 62 2607 1826 1139 164 212 -97 N +ATOM 952 CZ ARG A 62 9.396 -13.332 10.427 1.00 14.68 C +ANISOU 952 CZ ARG A 62 2410 1889 1278 197 248 -331 C +ATOM 953 NH1 ARG A 62 9.356 -13.087 9.118 1.00 14.04 N +ANISOU 953 NH1 ARG A 62 2098 1782 1453 222 591 -128 N +ATOM 954 NH2 ARG A 62 10.269 -12.672 11.175 1.00 16.06 N +ANISOU 954 NH2 ARG A 62 2344 2240 1518 109 1 -529 N +ATOM 955 H ARG A 62 4.846 -11.750 10.246 1.00 12.53 H +ATOM 956 HA ARG A 62 3.647 -14.000 10.680 1.00 14.17 H +ATOM 957 HB2 ARG A 62 6.154 -13.121 11.639 1.00 15.28 H +ATOM 958 HB3 ARG A 62 5.648 -14.611 11.856 1.00 15.28 H +ATOM 959 HG2 ARG A 62 5.667 -14.833 9.489 1.00 15.84 H +ATOM 960 HG3 ARG A 62 6.462 -13.457 9.453 1.00 15.84 H +ATOM 961 HD2 ARG A 62 7.377 -15.788 10.782 1.00 16.34 H +ATOM 962 HD3 ARG A 62 7.971 -15.253 9.408 1.00 16.34 H +ATOM 963 HE ARG A 62 8.621 -14.328 11.842 1.00 17.62 H +ATOM 964 HH11 ARG A 62 8.789 -13.500 8.620 1.00 16.87 H +ATOM 965 HH12 ARG A 62 9.897 -12.516 8.771 1.00 16.87 H +ATOM 966 HH21 ARG A 62 10.301 -12.812 12.023 1.00 19.29 H +ATOM 967 HH22 ARG A 62 10.803 -12.104 10.812 1.00 19.29 H +ATOM 968 N GLU A 63 3.804 -12.119 13.278 1.00 11.09 N +ANISOU 968 N GLU A 63 2251 1313 649 -88 303 92 N +ATOM 969 CA GLU A 63 3.357 -11.886 14.642 1.00 12.13 C +ANISOU 969 CA GLU A 63 2454 1431 725 -165 371 59 C +ATOM 970 C GLU A 63 1.860 -11.640 14.716 1.00 12.42 C +ANISOU 970 C GLU A 63 2374 1552 793 -314 328 -29 C +ATOM 971 O GLU A 63 1.315 -11.547 15.822 1.00 13.39 O +ANISOU 971 O GLU A 63 2527 1757 805 -342 454 -19 O +ATOM 972 CB GLU A 63 4.142 -10.722 15.251 1.00 12.71 C +ANISOU 972 CB GLU A 63 2536 1525 767 -235 275 213 C +ATOM 973 CG GLU A 63 5.569 -11.055 15.671 1.00 12.71 C +ANISOU 973 CG GLU A 63 2395 1499 934 -295 69 149 C +ATOM 974 CD GLU A 63 6.245 -9.969 16.499 1.00 14.03 C +ANISOU 974 CD GLU A 63 2371 1729 1230 -265 -6 196 C +ATOM 975 OE1 GLU A 63 5.599 -8.938 16.769 1.00 15.68 O +ANISOU 975 OE1 GLU A 63 2774 1682 1502 -221 -125 -83 O +ATOM 976 OE2 GLU A 63 7.421 -10.152 16.857 1.00 14.95 O +ANISOU 976 OE2 GLU A 63 2482 1920 1279 -215 -32 349 O +ATOM 977 H GLU A 63 4.206 -11.437 12.942 1.00 13.33 H +ATOM 978 HA GLU A 63 3.546 -12.664 15.190 1.00 14.58 H +ATOM 979 HB2 GLU A 63 4.191 -10.009 14.595 1.00 15.27 H +ATOM 980 HB3 GLU A 63 3.671 -10.414 16.041 1.00 15.27 H +ATOM 981 HG2 GLU A 63 5.555 -11.865 16.204 1.00 15.27 H +ATOM 982 HG3 GLU A 63 6.104 -11.192 14.873 1.00 15.27 H +ATOM 983 N GLY A 64 1.158 -11.598 13.585 1.00 11.76 N +ANISOU 983 N GLY A 64 2131 1586 752 -231 496 -82 N +ATOM 984 CA GLY A 64 -0.269 -11.377 13.605 1.00 13.10 C +ANISOU 984 CA GLY A 64 2559 1597 820 -354 322 -26 C +ATOM 985 C GLY A 64 -0.672 -9.969 13.914 1.00 11.59 C +ANISOU 985 C GLY A 64 2176 1561 665 -199 354 7 C +ATOM 986 O GLY A 64 -1.822 -9.721 14.303 1.00 13.48 O +ANISOU 986 O GLY A 64 2543 1690 890 -91 575 -32 O +ATOM 987 H GLY A 64 1.491 -11.695 12.798 1.00 14.14 H +ATOM 988 HA2 GLY A 64 -0.633 -11.607 12.736 1.00 15.74 H +ATOM 989 HA3 GLY A 64 -0.665 -11.954 14.276 1.00 15.74 H +ATOM 990 N ASN A 65 0.258 -9.037 13.751 1.00 11.65 N +ANISOU 990 N ASN A 65 2063 1349 1015 -5 276 178 N +ATOM 991 CA ASN A 65 -0.049 -7.623 13.998 1.00 11.56 C +ANISOU 991 CA ASN A 65 2135 1332 925 82 378 255 C +ATOM 992 C ASN A 65 -0.698 -7.014 12.709 1.00 11.17 C +ANISOU 992 C ASN A 65 2126 1385 732 -190 338 237 C +ATOM 993 O ASN A 65 -0.060 -6.302 11.973 1.00 12.07 O +ANISOU 993 O ASN A 65 2279 1416 890 -200 325 255 O +ATOM 994 CB ASN A 65 1.193 -6.853 14.424 1.00 12.47 C +ANISOU 994 CB ASN A 65 2374 1327 1036 38 459 141 C +ATOM 995 CG ASN A 65 0.851 -5.496 15.062 1.00 13.25 C +ANISOU 995 CG ASN A 65 2566 1310 1158 -47 367 24 C +ATOM 996 OD1 ASN A 65 -0.168 -4.943 14.801 1.00 12.51 O +ANISOU 996 OD1 ASN A 65 2321 1319 1113 -8 403 76 O +ATOM 997 ND2 ASN A 65 1.740 -5.006 15.841 1.00 12.71 N +ANISOU 997 ND2 ASN A 65 2583 1297 948 44 169 398 N +ATOM 998 H ASN A 65 1.066 -9.191 13.501 1.00 14.00 H +ATOM 999 HA ASN A 65 -0.695 -7.570 14.720 1.00 13.89 H +ATOM 1000 HB2 ASN A 65 1.684 -7.378 15.076 1.00 14.98 H +ATOM 1001 HB3 ASN A 65 1.747 -6.689 13.645 1.00 14.98 H +ATOM 1002 HD21 ASN A 65 1.604 -4.249 16.226 1.00 15.27 H +ATOM 1003 HD22 ASN A 65 2.473 -5.433 15.979 1.00 15.27 H +ATOM 1004 N LYS A 66 -1.908 -7.277 12.482 1.00 12.38 N +ANISOU 1004 N LYS A 66 2128 1416 1161 -326 167 306 N +ATOM 1005 CA LYS A 66 -2.651 -6.833 11.310 1.00 13.45 C +ANISOU 1005 CA LYS A 66 2342 1857 912 -272 123 317 C +ATOM 1006 C LYS A 66 -2.749 -5.315 11.200 1.00 14.17 C +ANISOU 1006 C LYS A 66 2298 1769 1318 -47 123 366 C +ATOM 1007 O LYS A 66 -2.603 -4.761 10.111 1.00 13.66 O +ANISOU 1007 O LYS A 66 2164 1880 1146 -186 213 479 O +ATOM 1008 CB LYS A 66 -4.057 -7.436 11.324 1.00 18.08 C +ANISOU 1008 CB LYS A 66 3365 1987 1519 -562 -47 574 C +ATOM 1009 CG LYS A 66 -4.080 -8.944 11.142 1.00 22.82 C +ANISOU 1009 CG LYS A 66 4234 2233 2204 -882 59 481 C +ATOM 1010 CD LYS A 66 -5.498 -9.488 11.189 1.00 29.95 C +ANISOU 1010 CD LYS A 66 5702 2457 3219 -774 758 209 C +ATOM 1011 CE LYS A 66 -5.523 -10.994 10.982 1.00 35.06 C +ANISOU 1011 CE LYS A 66 6795 2532 3996 -997 1484 149 C +ATOM 1012 NZ LYS A 66 -6.904 -11.548 11.049 1.00 39.16 N +ANISOU 1012 NZ LYS A 66 7561 2622 4695 -968 1775 89 N +ATOM 1013 H LYS A 66 -2.347 -7.822 12.982 1.00 14.88 H +ATOM 1014 HA LYS A 66 -2.194 -7.160 10.507 1.00 16.16 H +ATOM 1015 HB2 LYS A 66 -4.473 -7.235 12.177 1.00 21.72 H +ATOM 1016 HB3 LYS A 66 -4.574 -7.042 10.605 1.00 21.72 H +ATOM 1017 HG2 LYS A 66 -3.697 -9.169 10.279 1.00 27.41 H +ATOM 1018 HG3 LYS A 66 -3.571 -9.361 11.854 1.00 27.41 H +ATOM 1019 HD2 LYS A 66 -5.887 -9.294 12.057 1.00 35.96 H +ATOM 1020 HD3 LYS A 66 -6.022 -9.076 10.485 1.00 35.96 H +ATOM 1021 HE2 LYS A 66 -5.157 -11.200 10.108 1.00 42.10 H +ATOM 1022 HE3 LYS A 66 -4.993 -11.419 11.675 1.00 42.10 H +ATOM 1023 HZ1 LYS A 66 -7.470 -11.096 10.419 1.00 47.01 H +ATOM 1024 HZ2 LYS A 66 -6.891 -12.485 10.841 1.00 47.01 H +ATOM 1025 HZ3 LYS A 66 -7.262 -11.430 11.932 1.00 47.01 H +ATOM 1026 N GLU A 67 -2.883 -4.649 12.282 1.00 13.88 N +ANISOU 1026 N GLU A 67 2406 1763 1103 137 358 445 N +ATOM 1027 CA GLU A 67 -2.916 -3.197 12.216 1.00 12.80 C +ANISOU 1027 CA GLU A 67 2052 1662 1150 -22 283 325 C +ATOM 1028 C GLU A 67 -1.551 -2.639 11.780 1.00 12.77 C +ANISOU 1028 C GLU A 67 2315 1680 857 -149 264 365 C +ATOM 1029 O GLU A 67 -1.499 -1.782 10.939 1.00 13.46 O +ANISOU 1029 O GLU A 67 2401 1642 1070 -117 542 259 O +ATOM 1030 CB GLU A 67 -3.325 -2.635 13.577 1.00 15.47 C +ANISOU 1030 CB GLU A 67 2203 1908 1767 292 351 197 C +ATOM 1031 CG GLU A 67 -3.439 -1.122 13.561 1.00 16.68 C +ANISOU 1031 CG GLU A 67 2605 2129 1602 446 326 33 C +ATOM 1032 CD GLU A 67 -3.528 -0.524 14.937 1.00 19.39 C +ANISOU 1032 CD GLU A 67 3244 2312 1811 536 480 221 C +ATOM 1033 OE1 GLU A 67 -3.183 -1.124 15.937 1.00 20.70 O +ANISOU 1033 OE1 GLU A 67 3357 2383 2125 519 389 357 O +ATOM 1034 OE2 GLU A 67 -3.913 0.622 14.983 1.00 22.80 O +ANISOU 1034 OE2 GLU A 67 3777 2550 2335 509 453 43 O +ATOM 1035 H GLU A 67 -2.983 -4.975 13.072 1.00 16.67 H +ATOM 1036 HA GLU A 67 -3.575 -2.918 11.562 1.00 15.38 H +ATOM 1037 HB2 GLU A 67 -4.188 -3.001 13.826 1.00 18.58 H +ATOM 1038 HB3 GLU A 67 -2.658 -2.881 14.236 1.00 18.58 H +ATOM 1039 HG2 GLU A 67 -2.656 -0.752 13.124 1.00 20.03 H +ATOM 1040 HG3 GLU A 67 -4.240 -0.872 13.074 1.00 20.03 H +ATOM 1041 N ALA A 68 -0.478 -3.116 12.355 1.00 12.24 N +ANISOU 1041 N ALA A 68 2052 1754 846 -53 230 226 N +ATOM 1042 CA ALA A 68 0.815 -2.592 11.931 1.00 11.77 C +ANISOU 1042 CA ALA A 68 2068 1628 776 -17 177 219 C +ATOM 1043 C ALA A 68 1.088 -2.908 10.459 1.00 12.28 C +ANISOU 1043 C ALA A 68 2170 1579 915 -220 -31 256 C +ATOM 1044 O ALA A 68 1.635 -2.076 9.733 1.00 12.88 O +ANISOU 1044 O ALA A 68 2470 1598 827 -464 237 258 O +ATOM 1045 CB ALA A 68 1.926 -3.109 12.839 1.00 12.32 C +ANISOU 1045 CB ALA A 68 2202 1592 887 -176 213 295 C +ATOM 1046 H ALA A 68 -0.459 -3.718 12.969 1.00 14.72 H +ATOM 1047 HA ALA A 68 0.807 -1.626 12.020 1.00 14.15 H +ATOM 1048 HB1 ALA A 68 2.773 -2.743 12.541 1.00 14.81 H +ATOM 1049 HB2 ALA A 68 1.746 -2.828 13.750 1.00 14.81 H +ATOM 1050 HB3 ALA A 68 1.949 -4.078 12.790 1.00 14.81 H +ATOM 1051 N VAL A 69 0.713 -4.096 9.997 1.00 12.01 N +ANISOU 1051 N VAL A 69 2002 1513 1050 -298 37 216 N +ATOM 1052 CA VAL A 69 0.904 -4.462 8.596 1.00 11.80 C +ANISOU 1052 CA VAL A 69 1929 1531 1024 -188 -16 -50 C +ATOM 1053 C VAL A 69 0.088 -3.540 7.697 1.00 11.75 C +ANISOU 1053 C VAL A 69 1952 1567 945 -151 161 26 C +ATOM 1054 O VAL A 69 0.593 -3.021 6.694 1.00 11.25 O +ANISOU 1054 O VAL A 69 1829 1477 970 -187 266 160 O +ATOM 1055 CB VAL A 69 0.521 -5.942 8.381 1.00 11.75 C +ANISOU 1055 CB VAL A 69 1938 1535 990 -23 133 40 C +ATOM 1056 CG1 VAL A 69 0.435 -6.279 6.889 1.00 13.83 C +ANISOU 1056 CG1 VAL A 69 2261 1577 1416 -3 360 336 C +ATOM 1057 CG2 VAL A 69 1.522 -6.853 9.079 1.00 13.86 C +ANISOU 1057 CG2 VAL A 69 2425 1606 1234 65 15 151 C +ATOM 1058 H VAL A 69 0.345 -4.710 10.473 1.00 14.44 H +ATOM 1059 HA VAL A 69 1.840 -4.353 8.367 1.00 14.18 H +ATOM 1060 HB VAL A 69 -0.356 -6.093 8.768 1.00 14.12 H +ATOM 1061 HG11 VAL A 69 0.465 -7.242 6.781 1.00 16.62 H +ATOM 1062 HG12 VAL A 69 -0.399 -5.932 6.534 1.00 16.62 H +ATOM 1063 HG13 VAL A 69 1.185 -5.871 6.429 1.00 16.62 H +ATOM 1064 HG21 VAL A 69 1.238 -7.774 8.973 1.00 16.65 H +ATOM 1065 HG22 VAL A 69 2.396 -6.728 8.677 1.00 16.65 H +ATOM 1066 HG23 VAL A 69 1.555 -6.623 10.021 1.00 16.65 H +ATOM 1067 N THR A 70 -1.174 -3.295 8.050 1.00 12.41 N +ANISOU 1067 N THR A 70 2073 1608 1033 -126 232 209 N +ATOM 1068 CA THR A 70 -2.007 -2.406 7.246 1.00 13.96 C +ANISOU 1068 CA THR A 70 2122 1740 1443 1 74 251 C +ATOM 1069 C THR A 70 -1.357 -1.028 7.148 1.00 12.07 C +ANISOU 1069 C THR A 70 2062 1540 984 46 72 281 C +ATOM 1070 O THR A 70 -1.288 -0.432 6.061 1.00 12.38 O +ANISOU 1070 O THR A 70 2246 1581 876 -127 -9 411 O +ATOM 1071 CB THR A 70 -3.402 -2.297 7.855 1.00 14.70 C +ANISOU 1071 CB THR A 70 2086 1967 1531 -104 -27 355 C +ATOM 1072 OG1 THR A 70 -4.052 -3.575 7.770 1.00 15.56 O +ANISOU 1072 OG1 THR A 70 2004 2041 1868 -131 -135 319 O +ATOM 1073 CG2 THR A 70 -4.259 -1.259 7.145 1.00 15.16 C +ANISOU 1073 CG2 THR A 70 1964 2105 1692 -140 177 447 C +ATOM 1074 H THR A 70 -1.566 -3.626 8.740 1.00 14.91 H +ATOM 1075 HA THR A 70 -2.102 -2.774 6.354 1.00 16.78 H +ATOM 1076 HB THR A 70 -3.315 -2.017 8.780 1.00 17.66 H +ATOM 1077 HG1 THR A 70 -3.626 -4.144 8.217 1.00 18.70 H +ATOM 1078 HG21 THR A 70 -5.190 -1.372 7.392 1.00 18.21 H +ATOM 1079 HG22 THR A 70 -3.973 -0.366 7.394 1.00 18.21 H +ATOM 1080 HG23 THR A 70 -4.174 -1.360 6.184 1.00 18.21 H +ATOM 1081 N LEU A 71 -0.886 -0.479 8.259 1.00 11.84 N +ANISOU 1081 N LEU A 71 2038 1550 911 -33 -37 341 N +ATOM 1082 CA LEU A 71 -0.265 0.838 8.275 1.00 12.23 C +ANISOU 1082 CA LEU A 71 2020 1469 1158 90 245 218 C +ATOM 1083 C LEU A 71 1.059 0.847 7.531 1.00 11.12 C +ANISOU 1083 C LEU A 71 2060 1399 766 -148 383 265 C +ATOM 1084 O LEU A 71 1.360 1.797 6.876 1.00 11.45 O +ANISOU 1084 O LEU A 71 2142 1359 851 -21 367 254 O +ATOM 1085 CB LEU A 71 -0.061 1.308 9.719 1.00 11.85 C +ANISOU 1085 CB LEU A 71 1854 1447 1201 49 319 162 C +ATOM 1086 CG LEU A 71 -1.357 1.617 10.489 1.00 12.30 C +ANISOU 1086 CG LEU A 71 2043 1589 1041 72 338 284 C +ATOM 1087 CD1 LEU A 71 -1.007 1.812 11.955 1.00 13.51 C +ANISOU 1087 CD1 LEU A 71 2297 1695 1142 -4 473 33 C +ATOM 1088 CD2 LEU A 71 -2.060 2.839 9.934 1.00 14.04 C +ANISOU 1088 CD2 LEU A 71 2466 1746 1124 116 515 418 C +ATOM 1089 H LEU A 71 -0.913 -0.854 9.033 1.00 14.23 H +ATOM 1090 HA LEU A 71 -0.863 1.459 7.831 1.00 14.70 H +ATOM 1091 HB2 LEU A 71 0.408 0.612 10.205 1.00 14.24 H +ATOM 1092 HB3 LEU A 71 0.471 2.119 9.705 1.00 14.24 H +ATOM 1093 HG LEU A 71 -1.979 0.879 10.395 1.00 14.78 H +ATOM 1094 HD11 LEU A 71 -1.814 2.032 12.446 1.00 16.23 H +ATOM 1095 HD12 LEU A 71 -0.624 0.991 12.300 1.00 16.23 H +ATOM 1096 HD13 LEU A 71 -0.365 2.535 12.033 1.00 16.23 H +ATOM 1097 HD21 LEU A 71 -2.788 3.081 10.528 1.00 16.88 H +ATOM 1098 HD22 LEU A 71 -1.424 3.569 9.875 1.00 16.88 H +ATOM 1099 HD23 LEU A 71 -2.407 2.630 9.053 1.00 16.88 H +ATOM 1100 N MET A 72 1.831 -0.202 7.615 1.00 12.16 N +ANISOU 1100 N MET A 72 2109 1572 939 -81 196 279 N +ATOM 1101 CA MET A 72 3.086 -0.324 6.870 1.00 11.74 C +ANISOU 1101 CA MET A 72 1778 1596 1085 -81 358 32 C +ATOM 1102 C MET A 72 2.823 -0.332 5.360 1.00 10.64 C +ANISOU 1102 C MET A 72 1608 1544 890 -215 175 136 C +ATOM 1103 O MET A 72 3.564 0.228 4.627 1.00 11.58 O +ANISOU 1103 O MET A 72 1971 1527 900 -266 287 125 O +ATOM 1104 CB MET A 72 3.879 -1.541 7.298 1.00 12.05 C +ANISOU 1104 CB MET A 72 1992 1780 808 434 -73 272 C +ATOM 1105 CG MET A 72 4.804 -1.227 8.454 1.00 16.67 C +ANISOU 1105 CG MET A 72 2424 2215 1696 336 -527 681 C +ATOM 1106 SD MET A 72 5.882 -2.642 8.884 1.00 22.39 S +ANISOU 1106 SD MET A 72 3347 2710 2449 458 -726 327 S +ATOM 1107 CE MET A 72 4.923 -3.326 10.032 1.00 18.54 C +ANISOU 1107 CE MET A 72 2532 2539 1974 496 -700 -1187 C +ATOM 1108 H MET A 72 1.661 -0.887 8.107 1.00 14.61 H +ATOM 1109 HA MET A 72 3.639 0.441 7.092 1.00 14.10 H +ATOM 1110 HB2 MET A 72 3.267 -2.239 7.578 1.00 14.49 H +ATOM 1111 HB3 MET A 72 4.417 -1.851 6.553 1.00 14.49 H +ATOM 1112 HG2 MET A 72 5.371 -0.478 8.213 1.00 20.03 H +ATOM 1113 HG3 MET A 72 4.273 -1.004 9.234 1.00 20.03 H +ATOM 1114 HE1 MET A 72 5.311 -4.172 10.304 1.00 22.27 H +ATOM 1115 HE2 MET A 72 4.866 -2.728 10.793 1.00 22.27 H +ATOM 1116 HE3 MET A 72 4.039 -3.472 9.659 1.00 22.27 H +ATOM 1117 N ASN A 73 1.787 -1.037 4.958 1.00 11.93 N +ANISOU 1117 N ASN A 73 1900 1650 984 64 247 269 N +ATOM 1118 CA ASN A 73 1.399 -1.108 3.544 1.00 12.26 C +ANISOU 1118 CA ASN A 73 2084 1866 709 1 -79 348 C +ATOM 1119 C ASN A 73 0.947 0.290 3.079 1.00 11.42 C +ANISOU 1119 C ASN A 73 1954 1776 608 -77 246 278 C +ATOM 1120 O ASN A 73 1.288 0.688 2.016 1.00 12.40 O +ANISOU 1120 O ASN A 73 2200 1710 802 -103 206 205 O +ATOM 1121 CB ASN A 73 0.303 -2.139 3.346 1.00 13.63 C +ANISOU 1121 CB ASN A 73 2184 1922 1071 -231 13 234 C +ATOM 1122 CG ASN A 73 0.823 -3.572 3.323 1.00 15.31 C +ANISOU 1122 CG ASN A 73 2544 1937 1335 -111 23 177 C +ATOM 1123 OD1 ASN A 73 1.939 -3.831 3.066 1.00 16.30 O +ANISOU 1123 OD1 ASN A 73 2860 1831 1503 77 -106 115 O +ATOM 1124 ND2 ASN A 73 -0.060 -4.468 3.559 1.00 14.97 N +ANISOU 1124 ND2 ASN A 73 2845 1906 937 -159 84 141 N +ATOM 1125 H ASN A 73 1.278 -1.493 5.480 1.00 14.34 H +ATOM 1126 HA ASN A 73 2.149 -1.398 3.002 1.00 14.74 H +ATOM 1127 HB2 ASN A 73 -0.334 -2.065 4.074 1.00 16.37 H +ATOM 1128 HB3 ASN A 73 -0.139 -1.969 2.500 1.00 16.37 H +ATOM 1129 HD21 ASN A 73 0.161 -5.299 3.562 1.00 17.99 H +ATOM 1130 HD22 ASN A 73 -0.874 -4.239 3.714 1.00 17.99 H +ATOM 1131 N GLU A 74 0.251 1.035 3.917 1.00 11.24 N +ANISOU 1131 N GLU A 74 1904 1715 650 -112 84 358 N +ATOM 1132 CA GLU A 74 -0.106 2.395 3.545 1.00 11.61 C +ANISOU 1132 CA GLU A 74 1864 1601 947 -127 64 363 C +ATOM 1133 C GLU A 74 1.133 3.260 3.445 1.00 11.85 C +ANISOU 1133 C GLU A 74 1817 1634 1050 -225 208 230 C +ATOM 1134 O GLU A 74 1.269 4.075 2.516 1.00 11.85 O +ANISOU 1134 O GLU A 74 1938 1554 1009 -138 218 386 O +ATOM 1135 CB GLU A 74 -1.069 3.005 4.551 1.00 12.64 C +ANISOU 1135 CB GLU A 74 2137 1586 1078 -82 138 362 C +ATOM 1136 CG GLU A 74 -2.445 2.404 4.543 1.00 15.61 C +ANISOU 1136 CG GLU A 74 2366 1842 1723 -21 24 420 C +ATOM 1137 CD GLU A 74 -3.458 3.171 5.363 1.00 19.19 C +ANISOU 1137 CD GLU A 74 2594 2220 2477 -51 481 288 C +ATOM 1138 OE1 GLU A 74 -3.330 4.409 5.526 1.00 20.61 O +ANISOU 1138 OE1 GLU A 74 2565 2537 2729 131 523 68 O +ATOM 1139 OE2 GLU A 74 -4.399 2.509 5.832 1.00 21.78 O +ANISOU 1139 OE2 GLU A 74 3118 2339 2820 53 970 329 O +ATOM 1140 H GLU A 74 -0.023 0.785 4.693 1.00 13.51 H +ATOM 1141 HA GLU A 74 -0.555 2.365 2.686 1.00 13.96 H +ATOM 1142 HB2 GLU A 74 -0.702 2.885 5.441 1.00 15.19 H +ATOM 1143 HB3 GLU A 74 -1.162 3.951 4.355 1.00 15.19 H +ATOM 1144 HG2 GLU A 74 -2.767 2.376 3.628 1.00 18.75 H +ATOM 1145 HG3 GLU A 74 -2.394 1.505 4.904 1.00 18.75 H +ATOM 1146 N PHE A 75 2.063 3.098 4.376 1.00 11.15 N +ANISOU 1146 N PHE A 75 1741 1533 961 -294 67 152 N +ATOM 1147 CA PHE A 75 3.296 3.870 4.326 1.00 10.88 C +ANISOU 1147 CA PHE A 75 1838 1632 663 59 73 257 C +ATOM 1148 C PHE A 75 4.075 3.539 3.061 1.00 11.55 C +ANISOU 1148 C PHE A 75 1960 1702 728 -125 27 253 C +ATOM 1149 O PHE A 75 4.572 4.437 2.375 1.00 12.19 O +ANISOU 1149 O PHE A 75 2070 1859 703 -409 41 328 O +ATOM 1150 CB PHE A 75 4.160 3.618 5.567 1.00 10.63 C +ANISOU 1150 CB PHE A 75 1903 1583 553 -27 89 124 C +ATOM 1151 CG PHE A 75 5.452 4.354 5.527 1.00 10.46 C +ANISOU 1151 CG PHE A 75 1816 1429 728 -5 118 213 C +ATOM 1152 CD1 PHE A 75 6.549 3.823 4.847 1.00 11.52 C +ANISOU 1152 CD1 PHE A 75 1912 1459 1007 139 271 135 C +ATOM 1153 CD2 PHE A 75 5.570 5.616 6.113 1.00 11.44 C +ANISOU 1153 CD2 PHE A 75 1857 1590 899 159 426 196 C +ATOM 1154 CE1 PHE A 75 7.744 4.521 4.780 1.00 11.56 C +ANISOU 1154 CE1 PHE A 75 2007 1535 850 168 27 107 C +ATOM 1155 CE2 PHE A 75 6.766 6.307 6.029 1.00 11.02 C +ANISOU 1155 CE2 PHE A 75 1822 1568 798 213 77 351 C +ATOM 1156 CZ PHE A 75 7.843 5.768 5.379 1.00 11.36 C +ANISOU 1156 CZ PHE A 75 1762 1577 978 72 150 242 C +ATOM 1157 H PHE A 75 2.006 2.554 5.040 1.00 13.40 H +ATOM 1158 HA PHE A 75 3.067 4.813 4.323 1.00 13.07 H +ATOM 1159 HB2 PHE A 75 3.674 3.908 6.355 1.00 12.78 H +ATOM 1160 HB3 PHE A 75 4.356 2.670 5.628 1.00 12.78 H +ATOM 1161 HD1 PHE A 75 6.477 2.992 4.435 1.00 13.85 H +ATOM 1162 HD2 PHE A 75 4.846 5.992 6.559 1.00 13.75 H +ATOM 1163 HE1 PHE A 75 8.475 4.156 4.336 1.00 13.89 H +ATOM 1164 HE2 PHE A 75 6.839 7.148 6.419 1.00 13.25 H +ATOM 1165 HZ PHE A 75 8.644 6.239 5.339 1.00 13.66 H +ATOM 1166 N THR A 76 4.201 2.246 2.737 1.00 11.60 N +ANISOU 1166 N THR A 76 1962 1619 828 57 370 294 N +ATOM 1167 CA THR A 76 4.882 1.863 1.506 1.00 12.14 C +ANISOU 1167 CA THR A 76 2036 1796 780 68 154 311 C +ATOM 1168 C THR A 76 4.247 2.531 0.296 1.00 11.37 C +ANISOU 1168 C THR A 76 1824 1773 722 -173 451 217 C +ATOM 1169 O THR A 76 4.959 3.024 -0.580 1.00 12.69 O +ANISOU 1169 O THR A 76 2282 1776 764 -184 194 181 O +ATOM 1170 CB THR A 76 4.862 0.349 1.346 1.00 15.63 C +ANISOU 1170 CB THR A 76 2782 2099 1059 454 645 347 C +ATOM 1171 OG1 THR A 76 5.679 -0.231 2.353 1.00 19.73 O +ANISOU 1171 OG1 THR A 76 3557 2449 1492 804 113 361 O +ATOM 1172 CG2 THR A 76 5.421 -0.086 -0.010 1.00 17.32 C +ANISOU 1172 CG2 THR A 76 2779 2251 1551 24 851 335 C +ATOM 1173 H THR A 76 3.906 1.588 3.206 1.00 13.95 H +ATOM 1174 HA THR A 76 5.807 2.149 1.560 1.00 14.59 H +ATOM 1175 HB THR A 76 3.944 0.044 1.413 1.00 18.78 H +ATOM 1176 HG1 THR A 76 5.394 -0.015 3.113 1.00 23.70 H +ATOM 1177 HG21 THR A 76 5.592 -1.041 -0.007 1.00 20.81 H +ATOM 1178 HG22 THR A 76 4.784 0.118 -0.712 1.00 20.81 H +ATOM 1179 HG23 THR A 76 6.251 0.382 -0.192 1.00 20.81 H +ATOM 1180 N ALA A 77 2.925 2.622 0.239 1.00 11.75 N +ANISOU 1180 N ALA A 77 1743 1929 793 -298 274 64 N +ATOM 1181 CA ALA A 77 2.301 3.224 -0.922 1.00 12.81 C +ANISOU 1181 CA ALA A 77 1988 1912 969 -285 146 65 C +ATOM 1182 C ALA A 77 2.674 4.696 -1.038 1.00 12.15 C +ANISOU 1182 C ALA A 77 1858 1887 871 -120 342 166 C +ATOM 1183 O ALA A 77 3.001 5.179 -2.137 1.00 12.63 O +ANISOU 1183 O ALA A 77 1968 1956 875 -264 3 194 O +ATOM 1184 CB ALA A 77 0.795 3.040 -0.847 1.00 13.90 C +ANISOU 1184 CB ALA A 77 2188 2147 945 -275 -156 130 C +ATOM 1185 H ALA A 77 2.381 2.348 0.846 1.00 14.12 H +ATOM 1186 HA ALA A 77 2.612 2.778 -1.725 1.00 15.40 H +ATOM 1187 HB1 ALA A 77 0.389 3.435 -1.635 1.00 16.70 H +ATOM 1188 HB2 ALA A 77 0.594 2.092 -0.811 1.00 16.70 H +ATOM 1189 HB3 ALA A 77 0.463 3.479 -0.048 1.00 16.70 H +ATOM 1190 N THR A 78 2.649 5.436 0.083 1.00 11.78 N +ANISOU 1190 N THR A 78 1762 1889 823 -92 437 306 N +ATOM 1191 CA THR A 78 3.038 6.849 0.029 1.00 13.19 C +ANISOU 1191 CA THR A 78 2007 1840 1166 104 645 283 C +ATOM 1192 C THR A 78 4.533 6.991 -0.268 1.00 11.92 C +ANISOU 1192 C THR A 78 2119 1713 698 110 213 265 C +ATOM 1193 O THR A 78 4.941 7.837 -1.079 1.00 11.90 O +ANISOU 1193 O THR A 78 2082 1738 702 170 113 350 O +ATOM 1194 CB THR A 78 2.645 7.600 1.304 1.00 15.90 C +ANISOU 1194 CB THR A 78 2290 2191 1561 120 489 126 C +ATOM 1195 OG1 THR A 78 3.352 7.077 2.422 1.00 18.83 O +ANISOU 1195 OG1 THR A 78 3043 2236 1877 103 651 98 O +ATOM 1196 CG2 THR A 78 1.185 7.479 1.587 1.00 17.98 C +ANISOU 1196 CG2 THR A 78 2414 2462 1954 236 736 -30 C +ATOM 1197 H THR A 78 2.418 5.151 0.861 1.00 14.15 H +ATOM 1198 HA THR A 78 2.542 7.271 -0.690 1.00 15.86 H +ATOM 1199 HB THR A 78 2.862 8.536 1.175 1.00 19.10 H +ATOM 1200 HG1 THR A 78 3.133 6.277 2.552 1.00 22.62 H +ATOM 1201 HG21 THR A 78 0.955 7.999 2.373 1.00 21.59 H +ATOM 1202 HG22 THR A 78 0.672 7.807 0.832 1.00 21.59 H +ATOM 1203 HG23 THR A 78 0.954 6.550 1.745 1.00 21.59 H +ATOM 1204 N PHE A 79 5.364 6.166 0.364 1.00 11.33 N +ANISOU 1204 N PHE A 79 1843 1592 869 55 232 297 N +ATOM 1205 CA PHE A 79 6.801 6.245 0.158 1.00 11.54 C +ANISOU 1205 CA PHE A 79 1896 1765 723 -43 226 376 C +ATOM 1206 C PHE A 79 7.158 5.979 -1.304 1.00 11.63 C +ANISOU 1206 C PHE A 79 1875 1775 770 -110 -49 201 C +ATOM 1207 O PHE A 79 8.014 6.693 -1.876 1.00 11.72 O +ANISOU 1207 O PHE A 79 1896 1756 800 -205 305 289 O +ATOM 1208 CB PHE A 79 7.505 5.248 1.086 1.00 11.27 C +ANISOU 1208 CB PHE A 79 1868 1852 562 -161 120 231 C +ATOM 1209 CG PHE A 79 9.008 5.301 1.050 1.00 11.57 C +ANISOU 1209 CG PHE A 79 1552 2059 785 -4 260 251 C +ATOM 1210 CD1 PHE A 79 9.716 4.606 0.095 1.00 14.37 C +ANISOU 1210 CD1 PHE A 79 2105 2227 1129 79 408 111 C +ATOM 1211 CD2 PHE A 79 9.714 6.012 1.994 1.00 13.76 C +ANISOU 1211 CD2 PHE A 79 1939 2234 1057 -255 262 127 C +ATOM 1212 CE1 PHE A 79 11.093 4.615 0.096 1.00 15.92 C +ANISOU 1212 CE1 PHE A 79 2017 2387 1645 -8 624 297 C +ATOM 1213 CE2 PHE A 79 11.096 6.013 1.972 1.00 14.51 C +ANISOU 1213 CE2 PHE A 79 2000 2414 1100 -262 354 92 C +ATOM 1214 CZ PHE A 79 11.775 5.293 1.019 1.00 14.96 C +ANISOU 1214 CZ PHE A 79 1788 2525 1370 -140 47 70 C +ATOM 1215 H PHE A 79 5.120 5.553 0.916 1.00 13.62 H +ATOM 1216 HA PHE A 79 7.113 7.136 0.381 1.00 13.87 H +ATOM 1217 HB2 PHE A 79 7.229 5.429 1.998 1.00 13.55 H +ATOM 1218 HB3 PHE A 79 7.239 4.351 0.831 1.00 13.55 H +ATOM 1219 HD1 PHE A 79 9.259 4.126 -0.557 1.00 17.27 H +ATOM 1220 HD2 PHE A 79 9.260 6.493 2.648 1.00 16.54 H +ATOM 1221 HE1 PHE A 79 11.554 4.141 -0.557 1.00 19.13 H +ATOM 1222 HE2 PHE A 79 11.569 6.503 2.605 1.00 17.44 H +ATOM 1223 HZ PHE A 79 12.705 5.279 1.018 1.00 17.97 H +ATOM 1224 N GLN A 80 6.553 4.973 -1.909 1.00 11.73 N +ANISOU 1224 N GLN A 80 1809 1661 986 -406 61 105 N +ATOM 1225 CA GLN A 80 6.821 4.606 -3.306 1.00 11.35 C +ANISOU 1225 CA GLN A 80 1823 1775 714 -48 132 -196 C +ATOM 1226 C GLN A 80 6.260 5.675 -4.298 1.00 11.11 C +ANISOU 1226 C GLN A 80 1811 1865 546 7 210 69 C +ATOM 1227 O GLN A 80 6.876 5.922 -5.283 1.00 11.84 O +ANISOU 1227 O GLN A 80 2050 1896 554 -5 144 -28 O +ATOM 1228 CB GLN A 80 6.325 3.197 -3.568 1.00 14.36 C +ANISOU 1228 CB GLN A 80 2254 1991 1210 37 197 -70 C +ATOM 1229 CG GLN A 80 7.117 2.132 -2.798 1.00 15.08 C +ANISOU 1229 CG GLN A 80 2447 2253 1029 178 63 150 C +ATOM 1230 CD GLN A 80 8.591 2.127 -3.094 1.00 16.81 C +ANISOU 1230 CD GLN A 80 2416 2567 1404 389 250 63 C +ATOM 1231 OE1 GLN A 80 8.995 2.382 -4.176 1.00 18.46 O +ANISOU 1231 OE1 GLN A 80 2319 2583 2113 239 551 -157 O +ATOM 1232 NE2 GLN A 80 9.381 1.809 -2.115 1.00 17.77 N +ANISOU 1232 NE2 GLN A 80 2345 2814 1592 551 121 -363 N +ATOM 1233 H GLN A 80 5.967 4.468 -1.533 1.00 14.10 H +ATOM 1234 HA GLN A 80 7.776 4.580 -3.474 1.00 13.64 H +ATOM 1235 HB2 GLN A 80 5.396 3.134 -3.296 1.00 17.25 H +ATOM 1236 HB3 GLN A 80 6.407 3.005 -4.515 1.00 17.25 H +ATOM 1237 HG2 GLN A 80 7.009 2.291 -1.847 1.00 18.12 H +ATOM 1238 HG3 GLN A 80 6.768 1.257 -3.030 1.00 18.12 H +ATOM 1239 HE21 GLN A 80 9.053 1.615 -1.344 1.00 21.34 H +ATOM 1240 HE22 GLN A 80 10.232 1.793 -2.237 1.00 21.34 H +ATOM 1241 N THR A 81 5.182 6.338 -3.949 1.00 10.76 N +ANISOU 1241 N THR A 81 1753 1739 596 25 141 209 N +ATOM 1242 CA THR A 81 4.680 7.449 -4.731 1.00 10.15 C +ANISOU 1242 CA THR A 81 1621 1568 668 -17 68 366 C +ATOM 1243 C THR A 81 5.810 8.481 -4.719 1.00 10.84 C +ANISOU 1243 C THR A 81 1970 1563 586 -42 241 210 C +ATOM 1244 O THR A 81 6.232 9.016 -5.732 1.00 10.47 O +ANISOU 1244 O THR A 81 1777 1462 740 -32 160 102 O +ATOM 1245 CB THR A 81 3.416 8.055 -4.111 1.00 10.50 C +ANISOU 1245 CB THR A 81 1880 1458 652 1 155 297 C +ATOM 1246 OG1 THR A 81 2.380 7.067 -4.117 1.00 12.40 O +ANISOU 1246 OG1 THR A 81 1960 1631 1120 -140 101 256 O +ATOM 1247 CG2 THR A 81 2.962 9.265 -4.930 1.00 11.72 C +ANISOU 1247 CG2 THR A 81 1969 1472 1013 14 16 305 C +ATOM 1248 H THR A 81 4.710 6.165 -3.251 1.00 12.93 H +ATOM 1249 HA THR A 81 4.425 7.169 -5.624 1.00 12.21 H +ATOM 1250 HB THR A 81 3.591 8.344 -3.202 1.00 12.62 H +ATOM 1251 HG1 THR A 81 2.609 6.407 -3.650 1.00 14.90 H +ATOM 1252 HG21 THR A 81 2.054 9.507 -4.689 1.00 14.09 H +ATOM 1253 HG22 THR A 81 3.545 10.020 -4.757 1.00 14.09 H +ATOM 1254 HG23 THR A 81 2.991 9.055 -5.876 1.00 14.09 H +ATOM 1255 N GLY A 82 6.358 8.819 -3.506 1.00 10.40 N +ANISOU 1255 N GLY A 82 1823 1493 635 -67 -63 66 N +ATOM 1256 CA GLY A 82 7.444 9.772 -3.367 1.00 10.71 C +ANISOU 1256 CA GLY A 82 2040 1512 519 1 104 -4 C +ATOM 1257 C GLY A 82 8.696 9.347 -4.099 1.00 10.14 C +ANISOU 1257 C GLY A 82 1803 1523 525 110 105 238 C +ATOM 1258 O GLY A 82 9.377 10.175 -4.714 1.00 10.61 O +ANISOU 1258 O GLY A 82 1773 1667 590 -20 317 225 O +ATOM 1259 H GLY A 82 6.098 8.493 -2.754 1.00 12.50 H +ATOM 1260 HA2 GLY A 82 7.162 10.630 -3.720 1.00 12.88 H +ATOM 1261 HA3 GLY A 82 7.661 9.873 -2.427 1.00 12.88 H +ATOM 1262 N LYS A 83 9.027 8.081 -4.070 1.00 10.95 N +ANISOU 1262 N LYS A 83 1827 1661 674 173 300 215 N +ATOM 1263 CA LYS A 83 10.216 7.601 -4.750 1.00 12.04 C +ANISOU 1263 CA LYS A 83 1845 1794 936 341 207 -143 C +ATOM 1264 C LYS A 83 10.129 7.807 -6.254 1.00 11.68 C +ANISOU 1264 C LYS A 83 1759 1704 975 52 607 -180 C +ATOM 1265 O LYS A 83 11.086 8.158 -6.862 1.00 11.57 O +ANISOU 1265 O LYS A 83 1880 1474 1042 64 516 74 O +ATOM 1266 CB LYS A 83 10.452 6.110 -4.442 1.00 15.72 C +ANISOU 1266 CB LYS A 83 2348 2079 1545 863 589 152 C +ATOM 1267 CG LYS A 83 11.925 5.770 -4.714 1.00 21.83 C +ANISOU 1267 CG LYS A 83 3589 2294 2413 1133 1006 275 C +ATOM 1268 CD LYS A 83 12.164 4.333 -4.537 1.00 26.92 C +ANISOU 1268 CD LYS A 83 4472 2736 3019 1404 1109 353 C +ATOM 1269 CE LYS A 83 13.585 3.883 -4.841 1.00 29.32 C +ANISOU 1269 CE LYS A 83 4926 2916 3298 1636 998 494 C +ATOM 1270 NZ LYS A 83 13.571 2.442 -4.885 1.00 32.41 N +ANISOU 1270 NZ LYS A 83 5738 3155 3422 1522 1115 576 N +ATOM 1271 H LYS A 83 8.582 7.468 -3.663 1.00 13.17 H +ATOM 1272 HA LYS A 83 10.972 8.107 -4.415 1.00 14.47 H +ATOM 1273 HB2 LYS A 83 10.253 5.930 -3.510 1.00 18.88 H +ATOM 1274 HB3 LYS A 83 9.891 5.562 -5.013 1.00 18.88 H +ATOM 1275 HG2 LYS A 83 12.151 6.010 -5.626 1.00 26.22 H +ATOM 1276 HG3 LYS A 83 12.490 6.256 -4.093 1.00 26.22 H +ATOM 1277 HD2 LYS A 83 11.976 4.100 -3.614 1.00 32.32 H +ATOM 1278 HD3 LYS A 83 11.571 3.846 -5.130 1.00 32.32 H +ATOM 1279 HE2 LYS A 83 13.873 4.230 -5.700 1.00 35.20 H +ATOM 1280 HE3 LYS A 83 14.190 4.180 -4.143 1.00 35.20 H +ATOM 1281 HZ1 LYS A 83 14.169 2.114 -4.313 1.00 38.92 H +ATOM 1282 HZ2 LYS A 83 12.764 2.139 -4.665 1.00 38.92 H +ATOM 1283 HZ3 LYS A 83 13.771 2.161 -5.705 1.00 38.92 H +ATOM 1284 N SER A 84 8.968 7.522 -6.801 1.00 11.84 N +ANISOU 1284 N SER A 84 1740 1726 1034 82 347 5 N +ATOM 1285 CA ASER A 84 8.774 7.734 -8.234 0.56 11.75 C +ANISOU 1285 CA ASER A 84 1813 1708 944 -52 105 24 C +ATOM 1286 CA BSER A 84 8.748 7.734 -8.236 0.44 11.96 C +ANISOU 1286 CA BSER A 84 1890 1739 917 -50 123 105 C +ATOM 1287 C SER A 84 8.862 9.216 -8.581 1.00 10.54 C +ANISOU 1287 C SER A 84 1624 1653 728 -201 68 143 C +ATOM 1288 O SER A 84 9.502 9.564 -9.567 1.00 12.08 O +ANISOU 1288 O SER A 84 1926 1658 1005 -140 329 223 O +ATOM 1289 CB ASER A 84 7.450 7.111 -8.659 0.56 12.32 C +ANISOU 1289 CB ASER A 84 1808 1839 1034 -210 14 -118 C +ATOM 1290 CB BSER A 84 7.376 7.187 -8.657 0.44 12.98 C +ANISOU 1290 CB BSER A 84 2112 1921 899 -177 91 131 C +ATOM 1291 OG ASER A 84 7.531 5.712 -8.486 0.56 13.05 O +ANISOU 1291 OG ASER A 84 1873 1931 1154 -171 124 -336 O +ATOM 1292 OG BSER A 84 7.028 7.588 -9.985 0.44 14.37 O +ANISOU 1292 OG BSER A 84 2377 2089 995 -104 238 117 O +ATOM 1293 H ASER A 84 8.284 7.211 -6.382 0.56 14.23 H +ATOM 1294 H BSER A 84 8.289 7.207 -6.378 0.44 14.23 H +ATOM 1295 HA ASER A 84 9.473 7.289 -8.738 0.56 14.12 H +ATOM 1296 HA BSER A 84 9.422 7.246 -8.734 0.44 14.38 H +ATOM 1297 HB2ASER A 84 6.734 7.465 -8.109 0.56 14.81 H +ATOM 1298 HB2BSER A 84 7.402 6.218 -8.621 0.44 15.60 H +ATOM 1299 HB3ASER A 84 7.282 7.313 -9.593 0.56 14.81 H +ATOM 1300 HB3BSER A 84 6.704 7.524 -8.044 0.44 15.60 H +ATOM 1301 HG ASER A 84 8.155 5.400 -8.953 0.56 15.68 H +ATOM 1302 HG BSER A 84 6.262 7.303 -10.180 0.44 17.27 H +ATOM 1303 N ILE A 85 8.256 10.070 -7.774 1.00 10.53 N +ANISOU 1303 N ILE A 85 1795 1591 615 -143 158 221 N +ATOM 1304 CA ILE A 85 8.401 11.513 -7.953 1.00 10.35 C +ANISOU 1304 CA ILE A 85 1606 1708 618 -44 -135 239 C +ATOM 1305 C ILE A 85 9.852 11.931 -7.852 1.00 10.24 C +ANISOU 1305 C ILE A 85 1535 1702 655 -147 139 96 C +ATOM 1306 O ILE A 85 10.343 12.718 -8.668 1.00 10.88 O +ANISOU 1306 O ILE A 85 1603 1914 618 -49 141 284 O +ATOM 1307 CB ILE A 85 7.516 12.268 -6.953 1.00 11.27 C +ANISOU 1307 CB ILE A 85 1720 1768 794 -53 133 221 C +ATOM 1308 CG1 ILE A 85 6.037 12.018 -7.238 1.00 12.45 C +ANISOU 1308 CG1 ILE A 85 1992 1784 953 56 324 409 C +ATOM 1309 CG2 ILE A 85 7.814 13.800 -7.002 1.00 10.91 C +ANISOU 1309 CG2 ILE A 85 1391 1757 996 -147 263 84 C +ATOM 1310 CD1 ILE A 85 5.079 12.366 -6.094 1.00 12.80 C +ANISOU 1310 CD1 ILE A 85 1902 1833 1127 270 474 418 C +ATOM 1311 H ILE A 85 7.754 9.846 -7.113 1.00 12.66 H +ATOM 1312 HA ILE A 85 8.098 11.737 -8.847 1.00 12.44 H +ATOM 1313 HB ILE A 85 7.722 11.933 -6.066 1.00 13.55 H +ATOM 1314 HG12 ILE A 85 5.779 12.554 -8.004 1.00 14.96 H +ATOM 1315 HG13 ILE A 85 5.919 11.076 -7.437 1.00 14.96 H +ATOM 1316 HG21 ILE A 85 7.107 14.274 -6.537 1.00 13.11 H +ATOM 1317 HG22 ILE A 85 8.666 13.970 -6.570 1.00 13.11 H +ATOM 1318 HG23 ILE A 85 7.850 14.085 -7.928 1.00 13.11 H +ATOM 1319 HD11 ILE A 85 4.175 12.131 -6.356 1.00 15.38 H +ATOM 1320 HD12 ILE A 85 5.335 11.865 -5.304 1.00 15.38 H +ATOM 1321 HD13 ILE A 85 5.134 13.318 -5.914 1.00 15.38 H +ATOM 1322 N PHE A 86 10.568 11.408 -6.858 1.00 10.06 N +ANISOU 1322 N PHE A 86 1474 1745 602 5 -34 193 N +ATOM 1323 CA PHE A 86 11.980 11.728 -6.660 1.00 11.01 C +ANISOU 1323 CA PHE A 86 1667 1794 721 -92 -8 255 C +ATOM 1324 C PHE A 86 12.776 11.383 -7.903 1.00 11.47 C +ANISOU 1324 C PHE A 86 1783 1900 674 -67 -59 391 C +ATOM 1325 O PHE A 86 13.598 12.185 -8.361 1.00 12.20 O +ANISOU 1325 O PHE A 86 1980 1902 752 -233 259 360 O +ATOM 1326 CB PHE A 86 12.512 10.969 -5.431 1.00 10.95 C +ANISOU 1326 CB PHE A 86 1542 1879 741 -1 88 285 C +ATOM 1327 CG PHE A 86 14.005 10.995 -5.284 1.00 12.40 C +ANISOU 1327 CG PHE A 86 1652 2045 1015 -78 146 459 C +ATOM 1328 CD1 PHE A 86 14.654 12.068 -4.702 1.00 13.94 C +ANISOU 1328 CD1 PHE A 86 2021 2075 1201 -96 104 545 C +ATOM 1329 CD2 PHE A 86 14.755 9.930 -5.715 1.00 13.90 C +ANISOU 1329 CD2 PHE A 86 1763 2235 1282 -170 248 439 C +ATOM 1330 CE1 PHE A 86 16.053 12.072 -4.584 1.00 13.45 C +ANISOU 1330 CE1 PHE A 86 1991 2066 1055 -471 -186 595 C +ATOM 1331 CE2 PHE A 86 16.119 9.941 -5.594 1.00 14.36 C +ANISOU 1331 CE2 PHE A 86 1737 2366 1355 -134 -78 476 C +ATOM 1332 CZ PHE A 86 16.762 11.010 -5.021 1.00 14.07 C +ANISOU 1332 CZ PHE A 86 1969 2344 1032 -297 -80 740 C +ATOM 1333 H PHE A 86 10.257 10.857 -6.276 1.00 12.09 H +ATOM 1334 HA PHE A 86 12.085 12.677 -6.489 1.00 13.23 H +ATOM 1335 HB2 PHE A 86 12.132 11.368 -4.633 1.00 13.17 H +ATOM 1336 HB3 PHE A 86 12.240 10.040 -5.500 1.00 13.17 H +ATOM 1337 HD1 PHE A 86 14.161 12.791 -4.387 1.00 16.75 H +ATOM 1338 HD2 PHE A 86 14.333 9.193 -6.093 1.00 16.70 H +ATOM 1339 HE1 PHE A 86 16.489 12.802 -4.207 1.00 16.17 H +ATOM 1340 HE2 PHE A 86 16.615 9.217 -5.903 1.00 17.26 H +ATOM 1341 HZ PHE A 86 17.688 11.002 -4.934 1.00 16.90 H +ATOM 1342 N ASN A 87 12.517 10.211 -8.497 1.00 11.82 N +ANISOU 1342 N ASN A 87 1555 1858 1079 63 169 87 N +ATOM 1343 CA ASN A 87 13.274 9.815 -9.681 1.00 12.48 C +ANISOU 1343 CA ASN A 87 1609 2064 1067 215 93 128 C +ATOM 1344 C ASN A 87 13.017 10.769 -10.846 1.00 11.89 C +ANISOU 1344 C ASN A 87 1645 2065 807 165 219 83 C +ATOM 1345 O ASN A 87 13.952 11.157 -11.573 1.00 13.23 O +ANISOU 1345 O ASN A 87 1862 2276 888 3 416 234 O +ATOM 1346 CB ASN A 87 12.958 8.369 -10.056 1.00 15.14 C +ANISOU 1346 CB ASN A 87 2307 2176 1271 470 132 -89 C +ATOM 1347 CG ASN A 87 13.585 7.335 -9.093 1.00 18.58 C +ANISOU 1347 CG ASN A 87 3127 2374 1557 536 -80 -30 C +ATOM 1348 OD1 ASN A 87 14.562 7.603 -8.395 1.00 22.74 O +ANISOU 1348 OD1 ASN A 87 3971 2426 2243 722 -384 57 O +ATOM 1349 ND2 ASN A 87 13.025 6.141 -9.091 1.00 21.84 N +ANISOU 1349 ND2 ASN A 87 3942 2401 1955 727 655 117 N +ATOM 1350 H ASN A 87 11.924 9.645 -8.239 1.00 14.21 H +ATOM 1351 HA ASN A 87 14.222 9.855 -9.477 1.00 14.99 H +ATOM 1352 HB2 ASN A 87 11.996 8.244 -10.041 1.00 18.19 H +ATOM 1353 HB3 ASN A 87 13.302 8.193 -10.946 1.00 18.19 H +ATOM 1354 HD21 ASN A 87 13.330 5.524 -8.576 1.00 26.23 H +ATOM 1355 HD22 ASN A 87 12.355 5.980 -9.605 1.00 26.23 H +ATOM 1356 N ALA A 88 11.771 11.212 -11.007 1.00 11.47 N +ANISOU 1356 N ALA A 88 1558 2213 588 -31 142 -138 N +ATOM 1357 CA ALA A 88 11.448 12.202 -12.032 1.00 11.42 C +ANISOU 1357 CA ALA A 88 1665 2110 565 113 24 56 C +ATOM 1358 C ALA A 88 12.094 13.550 -11.722 1.00 11.18 C +ANISOU 1358 C ALA A 88 1607 2010 630 98 199 323 C +ATOM 1359 O ALA A 88 12.549 14.257 -12.631 1.00 12.67 O +ANISOU 1359 O ALA A 88 1980 2076 758 -35 163 503 O +ATOM 1360 CB ALA A 88 9.927 12.339 -12.160 1.00 13.01 C +ANISOU 1360 CB ALA A 88 1933 2030 982 123 -59 40 C +ATOM 1361 H ALA A 88 11.097 10.957 -10.538 1.00 13.79 H +ATOM 1362 HA ALA A 88 11.789 11.902 -12.889 1.00 13.73 H +ATOM 1363 HB1 ALA A 88 9.726 12.992 -12.849 1.00 15.64 H +ATOM 1364 HB2 ALA A 88 9.551 11.478 -12.401 1.00 15.64 H +ATOM 1365 HB3 ALA A 88 9.564 12.632 -11.310 1.00 15.64 H +ATOM 1366 N MET A 89 12.193 13.903 -10.440 1.00 11.20 N +ANISOU 1366 N MET A 89 1581 2043 633 49 161 342 N +ATOM 1367 CA MET A 89 12.834 15.147 -10.047 1.00 11.60 C +ANISOU 1367 CA MET A 89 1727 2017 664 28 140 391 C +ATOM 1368 C MET A 89 14.333 15.105 -10.323 1.00 12.09 C +ANISOU 1368 C MET A 89 1655 1942 998 -77 195 309 C +ATOM 1369 O MET A 89 14.919 16.097 -10.768 1.00 11.89 O +ANISOU 1369 O MET A 89 1654 1935 928 -112 60 308 O +ATOM 1370 CB MET A 89 12.541 15.416 -8.565 1.00 12.38 C +ANISOU 1370 CB MET A 89 1781 2060 864 -37 278 276 C +ATOM 1371 CG MET A 89 13.023 16.765 -8.071 1.00 13.09 C +ANISOU 1371 CG MET A 89 1930 2064 980 78 327 165 C +ATOM 1372 SD MET A 89 12.601 17.093 -6.366 1.00 14.31 S +ANISOU 1372 SD MET A 89 2153 2089 1197 -46 174 44 S +ATOM 1373 CE MET A 89 13.790 16.052 -5.557 1.00 14.32 C +ANISOU 1373 CE MET A 89 2479 2265 697 18 -238 249 C +ATOM 1374 H MET A 89 11.896 13.437 -9.781 1.00 13.47 H +ATOM 1375 HA MET A 89 12.460 15.881 -10.560 1.00 13.95 H +ATOM 1376 HB2 MET A 89 11.582 15.378 -8.427 1.00 14.88 H +ATOM 1377 HB3 MET A 89 12.980 14.734 -8.033 1.00 14.88 H +ATOM 1378 HG2 MET A 89 13.989 16.800 -8.150 1.00 15.73 H +ATOM 1379 HG3 MET A 89 12.620 17.460 -8.615 1.00 15.73 H +ATOM 1380 HE1 MET A 89 13.689 16.144 -4.597 1.00 17.21 H +ATOM 1381 HE2 MET A 89 13.634 15.131 -5.819 1.00 17.21 H +ATOM 1382 HE3 MET A 89 14.682 16.325 -5.823 1.00 17.21 H +ATOM 1383 N VAL A 90 14.967 13.957 -10.123 1.00 11.59 N +ANISOU 1383 N VAL A 90 1672 1825 906 -69 321 266 N +ATOM 1384 CA VAL A 90 16.384 13.814 -10.445 1.00 12.60 C +ANISOU 1384 CA VAL A 90 1689 2112 988 -51 369 403 C +ATOM 1385 C VAL A 90 16.606 14.017 -11.945 1.00 12.65 C +ANISOU 1385 C VAL A 90 1690 2193 923 -53 451 465 C +ATOM 1386 O VAL A 90 17.558 14.691 -12.371 1.00 13.27 O +ANISOU 1386 O VAL A 90 1622 2447 973 1 439 336 O +ATOM 1387 CB VAL A 90 16.926 12.454 -9.959 1.00 13.57 C +ANISOU 1387 CB VAL A 90 1751 2239 1165 132 317 472 C +ATOM 1388 CG1 VAL A 90 18.307 12.207 -10.519 1.00 15.76 C +ANISOU 1388 CG1 VAL A 90 2325 2327 1337 297 444 463 C +ATOM 1389 CG2 VAL A 90 16.973 12.379 -8.424 1.00 13.74 C +ANISOU 1389 CG2 VAL A 90 1701 2296 1222 6 106 323 C +ATOM 1390 H VAL A 90 14.604 13.246 -9.803 1.00 13.93 H +ATOM 1391 HA VAL A 90 16.877 14.503 -9.972 1.00 15.15 H +ATOM 1392 HB VAL A 90 16.322 11.764 -10.276 1.00 16.30 H +ATOM 1393 HG11 VAL A 90 18.722 11.481 -10.028 1.00 18.94 H +ATOM 1394 HG12 VAL A 90 18.230 11.970 -11.457 1.00 18.94 H +ATOM 1395 HG13 VAL A 90 18.835 13.015 -10.424 1.00 18.94 H +ATOM 1396 HG21 VAL A 90 17.311 11.509 -8.161 1.00 16.50 H +ATOM 1397 HG22 VAL A 90 17.560 13.076 -8.092 1.00 16.50 H +ATOM 1398 HG23 VAL A 90 16.077 12.506 -8.074 1.00 16.50 H +ATOM 1399 N ALA A 91 15.716 13.472 -12.776 1.00 13.01 N +ANISOU 1399 N ALA A 91 1624 2381 938 -129 346 42 N +ATOM 1400 CA ALA A 91 15.792 13.708 -14.221 1.00 14.35 C +ANISOU 1400 CA ALA A 91 2026 2540 886 -231 539 -111 C +ATOM 1401 C ALA A 91 15.612 15.185 -14.560 1.00 13.86 C +ANISOU 1401 C ALA A 91 1718 2664 885 -308 383 199 C +ATOM 1402 O ALA A 91 16.380 15.742 -15.348 1.00 15.01 O +ANISOU 1402 O ALA A 91 1927 2814 963 -303 362 310 O +ATOM 1403 CB ALA A 91 14.783 12.814 -14.942 1.00 16.81 C +ANISOU 1403 CB ALA A 91 2580 2589 1219 -99 870 -269 C +ATOM 1404 H ALA A 91 15.064 12.966 -12.533 1.00 15.63 H +ATOM 1405 HA ALA A 91 16.673 13.461 -14.544 1.00 17.24 H +ATOM 1406 HB1 ALA A 91 14.731 13.083 -15.873 1.00 20.19 H +ATOM 1407 HB2 ALA A 91 15.077 11.892 -14.880 1.00 20.19 H +ATOM 1408 HB3 ALA A 91 13.915 12.913 -14.520 1.00 20.19 H +ATOM 1409 N ALA A 92 14.664 15.858 -13.920 1.00 13.86 N +ANISOU 1409 N ALA A 92 1775 2640 853 -401 323 134 N +ATOM 1410 CA ALA A 92 14.483 17.284 -14.164 1.00 14.75 C +ANISOU 1410 CA ALA A 92 1864 2656 1083 -263 374 440 C +ATOM 1411 C ALA A 92 15.713 18.078 -13.763 1.00 13.74 C +ANISOU 1411 C ALA A 92 1921 2374 925 -254 228 574 C +ATOM 1412 O ALA A 92 16.114 19.015 -14.469 1.00 14.82 O +ANISOU 1412 O ALA A 92 1837 2594 1200 -370 214 767 O +ATOM 1413 CB ALA A 92 13.247 17.777 -13.418 1.00 14.77 C +ANISOU 1413 CB ALA A 92 1705 2752 1154 -158 548 435 C +ATOM 1414 H ALA A 92 14.119 15.519 -13.347 1.00 16.66 H +ATOM 1415 HA ALA A 92 14.342 17.428 -15.113 1.00 17.72 H +ATOM 1416 HB1 ALA A 92 13.143 18.729 -13.574 1.00 17.74 H +ATOM 1417 HB2 ALA A 92 12.469 17.301 -13.747 1.00 17.74 H +ATOM 1418 HB3 ALA A 92 13.362 17.608 -12.470 1.00 17.74 H +ATOM 1419 N PHE A 93 16.351 17.705 -12.659 1.00 13.77 N +ANISOU 1419 N PHE A 93 1972 2340 921 -172 176 540 N +ATOM 1420 CA PHE A 93 17.559 18.384 -12.213 1.00 13.39 C +ANISOU 1420 CA PHE A 93 1932 2269 885 -177 152 417 C +ATOM 1421 C PHE A 93 18.649 18.262 -13.256 1.00 13.36 C +ANISOU 1421 C PHE A 93 1702 2352 1024 -203 261 514 C +ATOM 1422 O PHE A 93 19.257 19.260 -13.650 1.00 15.34 O +ANISOU 1422 O PHE A 93 1941 2565 1321 -374 154 732 O +ATOM 1423 CB PHE A 93 18.013 17.799 -10.880 1.00 14.17 C +ANISOU 1423 CB PHE A 93 2084 2185 1114 -97 194 410 C +ATOM 1424 CG PHE A 93 19.319 18.330 -10.403 1.00 13.93 C +ANISOU 1424 CG PHE A 93 2248 2208 837 -261 103 527 C +ATOM 1425 CD1 PHE A 93 19.436 19.639 -9.993 1.00 15.58 C +ANISOU 1425 CD1 PHE A 93 2575 2370 975 -245 178 542 C +ATOM 1426 CD2 PHE A 93 20.429 17.500 -10.346 1.00 14.42 C +ANISOU 1426 CD2 PHE A 93 2170 2281 1029 -592 161 346 C +ATOM 1427 CE1 PHE A 93 20.656 20.130 -9.552 1.00 16.93 C +ANISOU 1427 CE1 PHE A 93 2719 2397 1316 -410 356 396 C +ATOM 1428 CE2 PHE A 93 21.640 17.978 -9.900 1.00 15.30 C +ANISOU 1428 CE2 PHE A 93 2418 2486 909 -409 154 415 C +ATOM 1429 CZ PHE A 93 21.749 19.296 -9.498 1.00 16.07 C +ANISOU 1429 CZ PHE A 93 2517 2447 1141 -421 63 423 C +ATOM 1430 H PHE A 93 16.104 17.059 -12.148 1.00 16.55 H +ATOM 1431 HA PHE A 93 17.372 19.326 -12.078 1.00 16.08 H +ATOM 1432 HB2 PHE A 93 17.346 18.005 -10.206 1.00 17.02 H +ATOM 1433 HB3 PHE A 93 18.102 16.838 -10.976 1.00 17.02 H +ATOM 1434 HD1 PHE A 93 18.693 20.197 -10.012 1.00 18.72 H +ATOM 1435 HD2 PHE A 93 20.354 16.612 -10.612 1.00 17.33 H +ATOM 1436 HE1 PHE A 93 20.735 21.020 -9.294 1.00 20.34 H +ATOM 1437 HE2 PHE A 93 22.381 17.417 -9.869 1.00 18.38 H +ATOM 1438 HZ PHE A 93 22.564 19.620 -9.190 1.00 19.30 H +ATOM 1439 N LYS A 94 18.912 17.050 -13.729 1.00 14.03 N +ANISOU 1439 N LYS A 94 1678 2496 1156 -79 358 588 N +ATOM 1440 CA LYS A 94 20.003 16.916 -14.675 1.00 16.85 C +ANISOU 1440 CA LYS A 94 2103 2813 1486 162 737 564 C +ATOM 1441 C LYS A 94 19.677 17.535 -16.028 1.00 16.02 C +ANISOU 1441 C LYS A 94 1987 2805 1294 50 630 560 C +ATOM 1442 O LYS A 94 20.614 17.881 -16.760 1.00 16.05 O +ANISOU 1442 O LYS A 94 1828 2890 1382 35 583 561 O +ATOM 1443 CB LYS A 94 20.505 15.486 -14.720 1.00 21.09 C +ANISOU 1443 CB LYS A 94 2907 3003 2102 353 1095 420 C +ATOM 1444 CG LYS A 94 19.591 14.538 -15.293 1.00 22.23 C +ANISOU 1444 CG LYS A 94 3117 3080 2251 307 798 192 C +ATOM 1445 CD LYS A 94 19.756 14.507 -16.767 1.00 24.67 C +ANISOU 1445 CD LYS A 94 4068 3123 2182 508 829 150 C +ATOM 1446 CE LYS A 94 18.992 13.327 -17.352 1.00 25.96 C +ANISOU 1446 CE LYS A 94 4502 3070 2290 533 858 204 C +ATOM 1447 NZ LYS A 94 19.022 13.377 -18.833 1.00 25.53 N +ANISOU 1447 NZ LYS A 94 4604 3022 2075 540 854 107 N +ATOM 1448 H LYS A 94 18.493 16.327 -13.527 1.00 16.86 H +ATOM 1449 HA LYS A 94 20.778 17.413 -14.369 1.00 20.24 H +ATOM 1450 HB2 LYS A 94 21.318 15.463 -15.249 1.00 25.32 H +ATOM 1451 HB3 LYS A 94 20.692 15.198 -13.813 1.00 25.32 H +ATOM 1452 HG2 LYS A 94 19.773 13.653 -14.940 1.00 26.70 H +ATOM 1453 HG3 LYS A 94 18.679 14.796 -15.087 1.00 26.70 H +ATOM 1454 HD2 LYS A 94 19.407 15.326 -17.152 1.00 29.62 H +ATOM 1455 HD3 LYS A 94 20.695 14.410 -16.989 1.00 29.62 H +ATOM 1456 HE2 LYS A 94 19.402 12.497 -17.062 1.00 31.17 H +ATOM 1457 HE3 LYS A 94 18.068 13.360 -17.059 1.00 31.17 H +ATOM 1458 HZ1 LYS A 94 18.648 14.132 -19.120 1.00 30.66 H +ATOM 1459 HZ2 LYS A 94 19.863 13.344 -19.122 1.00 30.66 H +ATOM 1460 HZ3 LYS A 94 18.573 12.686 -19.170 1.00 30.66 H +ATOM 1461 N ASN A 95 18.396 17.734 -16.349 1.00 16.10 N +ANISOU 1461 N ASN A 95 2205 2795 1117 244 541 467 N +ATOM 1462 CA ASN A 95 17.976 18.417 -17.566 1.00 15.98 C +ANISOU 1462 CA ASN A 95 2018 3028 1027 236 337 566 C +ATOM 1463 C ASN A 95 17.858 19.925 -17.403 1.00 16.39 C +ANISOU 1463 C ASN A 95 2218 2915 1093 114 233 745 C +ATOM 1464 O ASN A 95 17.610 20.622 -18.402 1.00 17.84 O +ANISOU 1464 O ASN A 95 2289 3093 1397 123 380 754 O +ATOM 1465 CB ASN A 95 16.662 17.839 -18.081 1.00 17.99 C +ANISOU 1465 CB ASN A 95 2163 3250 1424 141 397 199 C +ATOM 1466 CG ASN A 95 16.819 16.428 -18.573 1.00 20.80 C +ANISOU 1466 CG ASN A 95 2490 3522 1891 151 473 -32 C +ATOM 1467 OD1 ASN A 95 17.879 16.059 -19.080 1.00 22.16 O +ANISOU 1467 OD1 ASN A 95 2673 3646 2099 71 602 -133 O +ATOM 1468 ND2 ASN A 95 15.777 15.630 -18.446 1.00 20.76 N +ANISOU 1468 ND2 ASN A 95 2474 3545 1868 80 322 -355 N +ATOM 1469 H ASN A 95 17.737 17.474 -15.862 1.00 19.34 H +ATOM 1470 HA ASN A 95 18.647 18.255 -18.248 1.00 19.20 H +ATOM 1471 HB2 ASN A 95 16.011 17.838 -17.362 1.00 21.61 H +ATOM 1472 HB3 ASN A 95 16.342 18.383 -18.818 1.00 21.61 H +ATOM 1473 HD21 ASN A 95 15.825 14.815 -18.715 1.00 24.93 H +ATOM 1474 HD22 ASN A 95 15.050 15.925 -18.094 1.00 24.93 H +ATOM 1475 N GLY A 96 18.102 20.456 -16.209 1.00 16.61 N +ANISOU 1475 N GLY A 96 2275 2859 1178 17 306 807 N +ATOM 1476 CA GLY A 96 17.968 21.880 -15.947 1.00 17.64 C +ANISOU 1476 CA GLY A 96 2189 2931 1581 -111 594 617 C +ATOM 1477 C GLY A 96 16.556 22.400 -16.041 1.00 16.73 C +ANISOU 1477 C GLY A 96 2151 2884 1321 -131 598 691 C +ATOM 1478 O GLY A 96 16.347 23.591 -16.310 1.00 18.69 O +ANISOU 1478 O GLY A 96 2704 2868 1530 -59 686 736 O +ATOM 1479 H GLY A 96 18.351 20.003 -15.522 1.00 19.95 H +ATOM 1480 HA2 GLY A 96 18.295 22.065 -15.053 1.00 21.18 H +ATOM 1481 HA3 GLY A 96 18.508 22.368 -16.588 1.00 21.18 H +ATOM 1482 N ASP A 97 15.565 21.542 -15.808 1.00 15.33 N +ANISOU 1482 N ASP A 97 1944 2861 1021 -160 454 421 N +ATOM 1483 CA ASP A 97 14.163 21.941 -15.879 1.00 16.11 C +ANISOU 1483 CA ASP A 97 2079 2954 1088 -19 454 264 C +ATOM 1484 C ASP A 97 13.726 22.382 -14.485 1.00 14.50 C +ANISOU 1484 C ASP A 97 1980 2599 930 -217 451 360 C +ATOM 1485 O ASP A 97 13.127 21.628 -13.711 1.00 14.70 O +ANISOU 1485 O ASP A 97 2113 2547 925 -228 429 416 O +ATOM 1486 CB ASP A 97 13.295 20.782 -16.353 1.00 17.82 C +ANISOU 1486 CB ASP A 97 2368 3208 1193 173 279 49 C +ATOM 1487 CG ASP A 97 13.575 20.362 -17.769 1.00 20.54 C +ANISOU 1487 CG ASP A 97 2585 3535 1684 125 264 -102 C +ATOM 1488 OD1 ASP A 97 14.237 21.122 -18.511 1.00 21.72 O +ANISOU 1488 OD1 ASP A 97 3118 3702 1432 506 335 218 O +ATOM 1489 OD2 ASP A 97 13.093 19.260 -18.102 1.00 24.38 O +ANISOU 1489 OD2 ASP A 97 3114 3703 2445 58 908 -445 O +ATOM 1490 H ASP A 97 15.681 20.714 -15.605 1.00 18.42 H +ATOM 1491 HA ASP A 97 14.081 22.679 -16.503 1.00 19.35 H +ATOM 1492 HB2 ASP A 97 13.455 20.016 -15.779 1.00 21.40 H +ATOM 1493 HB3 ASP A 97 12.363 21.047 -16.301 1.00 21.40 H +ATOM 1494 N ASP A 98 14.020 23.641 -14.166 1.00 15.41 N +ANISOU 1494 N ASP A 98 2302 2613 941 -471 144 399 N +ATOM 1495 CA ASP A 98 13.841 24.128 -12.809 1.00 15.83 C +ANISOU 1495 CA ASP A 98 2524 2483 1008 -476 355 259 C +ATOM 1496 C ASP A 98 12.374 24.285 -12.431 1.00 13.51 C +ANISOU 1496 C ASP A 98 2282 2036 817 -249 268 174 C +ATOM 1497 O ASP A 98 12.025 24.110 -11.254 1.00 14.14 O +ANISOU 1497 O ASP A 98 2610 1982 782 -330 315 155 O +ATOM 1498 CB ASP A 98 14.561 25.470 -12.661 1.00 21.25 C +ANISOU 1498 CB ASP A 98 3369 2906 1798 -805 582 -99 C +ATOM 1499 CG ASP A 98 16.079 25.331 -12.598 1.00 25.91 C +ANISOU 1499 CG ASP A 98 3642 3333 2870 -988 688 -296 C +ATOM 1500 OD1 ASP A 98 16.599 24.195 -12.515 1.00 25.95 O +ANISOU 1500 OD1 ASP A 98 3325 3703 2833 -784 583 -374 O +ATOM 1501 OD2 ASP A 98 16.754 26.392 -12.630 1.00 30.26 O +ANISOU 1501 OD2 ASP A 98 4237 3543 3718 -1115 694 -454 O +ATOM 1502 H ASP A 98 14.323 24.228 -14.716 1.00 18.52 H +ATOM 1503 HA ASP A 98 14.229 23.484 -12.196 1.00 19.02 H +ATOM 1504 HB2 ASP A 98 14.344 26.029 -13.423 1.00 25.52 H +ATOM 1505 HB3 ASP A 98 14.266 25.897 -11.841 1.00 25.52 H +ATOM 1506 N ASP A 99 11.493 24.581 -13.390 1.00 12.91 N +ANISOU 1506 N ASP A 99 2200 1825 879 -116 -10 210 N +ATOM 1507 CA ASP A 99 10.067 24.667 -13.079 1.00 12.81 C +ANISOU 1507 CA ASP A 99 2261 1790 818 -13 56 255 C +ATOM 1508 C ASP A 99 9.488 23.293 -12.788 1.00 12.11 C +ANISOU 1508 C ASP A 99 2002 1807 792 1 302 437 C +ATOM 1509 O ASP A 99 8.673 23.131 -11.871 1.00 12.89 O +ANISOU 1509 O ASP A 99 1995 1907 995 -77 363 297 O +ATOM 1510 CB ASP A 99 9.336 25.389 -14.191 1.00 15.67 C +ANISOU 1510 CB ASP A 99 2680 1879 1395 161 -177 462 C +ATOM 1511 CG ASP A 99 9.769 26.833 -14.307 1.00 21.24 C +ANISOU 1511 CG ASP A 99 3838 2118 2115 -97 -300 564 C +ATOM 1512 OD1 ASP A 99 9.349 27.622 -13.449 1.00 26.41 O +ANISOU 1512 OD1 ASP A 99 5292 2121 2620 -104 79 525 O +ATOM 1513 OD2 ASP A 99 10.527 27.163 -15.238 1.00 23.49 O +ANISOU 1513 OD2 ASP A 99 3857 2168 2899 -650 -421 645 O +ATOM 1514 H ASP A 99 11.692 24.733 -14.213 1.00 15.51 H +ATOM 1515 HA ASP A 99 9.937 25.198 -12.277 1.00 15.40 H +ATOM 1516 HB2 ASP A 99 9.522 24.948 -15.035 1.00 18.82 H +ATOM 1517 HB3 ASP A 99 8.383 25.372 -14.011 1.00 18.82 H +ATOM 1518 N SER A 100 9.935 22.280 -13.512 1.00 11.65 N +ANISOU 1518 N SER A 100 1996 1712 717 60 85 294 N +ATOM 1519 CA SER A 100 9.547 20.922 -13.149 1.00 11.69 C +ANISOU 1519 CA SER A 100 2081 1683 678 -106 -89 375 C +ATOM 1520 C SER A 100 10.073 20.562 -11.768 1.00 11.06 C +ANISOU 1520 C SER A 100 1954 1674 575 -39 27 316 C +ATOM 1521 O SER A 100 9.334 20.026 -10.933 1.00 11.20 O +ANISOU 1521 O SER A 100 1993 1599 665 -99 -58 252 O +ATOM 1522 CB SER A 100 10.077 19.910 -14.153 1.00 12.27 C +ANISOU 1522 CB SER A 100 2264 1782 616 -51 -255 22 C +ATOM 1523 OG SER A 100 9.462 20.097 -15.397 1.00 15.57 O +ANISOU 1523 OG SER A 100 3025 1891 1001 157 -37 237 O +ATOM 1524 H SER A 100 10.449 22.346 -14.198 1.00 14.00 H +ATOM 1525 HA SER A 100 8.578 20.883 -13.156 1.00 14.05 H +ATOM 1526 HB2 SER A 100 11.035 20.029 -14.250 1.00 14.74 H +ATOM 1527 HB3 SER A 100 9.885 19.014 -13.834 1.00 14.74 H +ATOM 1528 HG SER A 100 9.766 19.546 -15.954 1.00 18.71 H +ATOM 1529 N PHE A 101 11.353 20.869 -11.495 1.00 10.59 N +ANISOU 1529 N PHE A 101 1640 1807 577 -226 89 192 N +ATOM 1530 CA PHE A 101 11.957 20.547 -10.195 1.00 11.86 C +ANISOU 1530 CA PHE A 101 1856 1903 748 -225 24 120 C +ATOM 1531 C PHE A 101 11.141 21.152 -9.057 1.00 11.94 C +ANISOU 1531 C PHE A 101 1978 1957 600 -139 -54 240 C +ATOM 1532 O PHE A 101 10.834 20.471 -8.073 1.00 11.91 O +ANISOU 1532 O PHE A 101 1815 1938 772 -221 275 443 O +ATOM 1533 CB PHE A 101 13.402 21.052 -10.154 1.00 11.69 C +ANISOU 1533 CB PHE A 101 1671 1857 913 -277 -38 212 C +ATOM 1534 CG PHE A 101 14.223 20.509 -9.007 1.00 12.28 C +ANISOU 1534 CG PHE A 101 1877 2016 772 -347 -129 115 C +ATOM 1535 CD1 PHE A 101 14.233 21.143 -7.780 1.00 13.31 C +ANISOU 1535 CD1 PHE A 101 2055 2047 955 -294 -295 -87 C +ATOM 1536 CD2 PHE A 101 14.995 19.382 -9.158 1.00 13.14 C +ANISOU 1536 CD2 PHE A 101 1992 2238 763 -106 -49 258 C +ATOM 1537 CE1 PHE A 101 15.002 20.648 -6.725 1.00 13.49 C +ANISOU 1537 CE1 PHE A 101 2059 2107 959 -219 -97 -38 C +ATOM 1538 CE2 PHE A 101 15.756 18.888 -8.096 1.00 13.23 C +ANISOU 1538 CE2 PHE A 101 1918 2251 856 69 -79 301 C +ATOM 1539 CZ PHE A 101 15.766 19.529 -6.894 1.00 14.24 C +ANISOU 1539 CZ PHE A 101 2154 2266 991 -65 -137 87 C +ATOM 1540 H PHE A 101 11.888 21.261 -12.042 1.00 12.73 H +ATOM 1541 HA PHE A 101 11.972 19.584 -10.080 1.00 14.25 H +ATOM 1542 HB2 PHE A 101 13.843 20.793 -10.978 1.00 14.05 H +ATOM 1543 HB3 PHE A 101 13.389 22.019 -10.073 1.00 14.05 H +ATOM 1544 HD1 PHE A 101 13.721 21.909 -7.655 1.00 15.99 H +ATOM 1545 HD2 PHE A 101 15.011 18.943 -9.978 1.00 15.79 H +ATOM 1546 HE1 PHE A 101 14.994 21.083 -5.903 1.00 16.21 H +ATOM 1547 HE2 PHE A 101 16.260 18.115 -8.210 1.00 15.89 H +ATOM 1548 HZ PHE A 101 16.288 19.207 -6.195 1.00 17.11 H +ATOM 1549 N GLU A 102 10.749 22.402 -9.188 1.00 11.54 N +ANISOU 1549 N GLU A 102 1963 1889 531 -127 33 142 N +ATOM 1550 CA GLU A 102 9.933 23.090 -8.174 1.00 12.51 C +ANISOU 1550 CA GLU A 102 2254 1879 622 -247 127 130 C +ATOM 1551 C GLU A 102 8.568 22.422 -7.977 1.00 11.57 C +ANISOU 1551 C GLU A 102 1895 1858 643 -196 373 73 C +ATOM 1552 O GLU A 102 8.119 22.331 -6.889 1.00 12.90 O +ANISOU 1552 O GLU A 102 2190 1944 768 -159 267 127 O +ATOM 1553 CB GLU A 102 9.763 24.571 -8.501 1.00 15.10 C +ANISOU 1553 CB GLU A 102 2817 2010 909 -329 118 -100 C +ATOM 1554 CG GLU A 102 11.077 25.326 -8.447 1.00 17.15 C +ANISOU 1554 CG GLU A 102 3088 2286 1142 -493 -89 -199 C +ATOM 1555 H GLU A 102 10.939 22.898 -9.865 1.00 13.86 H +ATOM 1556 HA GLU A 102 10.416 23.033 -7.335 1.00 15.04 H +ATOM 1557 HB2 GLU A 102 9.400 24.659 -9.396 1.00 18.14 H +ATOM 1558 HB3 GLU A 102 9.158 24.971 -7.857 1.00 18.14 H +ATOM 1559 HG2 GLU A 102 11.797 24.678 -8.501 1.00 20.60 H +ATOM 1560 HG3 GLU A 102 11.119 25.912 -9.219 1.00 20.60 H +ATOM 1561 N SER A 103 7.927 22.027 -9.040 1.00 12.21 N +ANISOU 1561 N SER A 103 2044 1849 746 -55 373 136 N +ATOM 1562 CA SER A 103 6.660 21.308 -8.919 1.00 11.56 C +ANISOU 1562 CA SER A 103 1773 1889 732 36 194 291 C +ATOM 1563 C SER A 103 6.849 19.991 -8.168 1.00 11.63 C +ANISOU 1563 C SER A 103 1681 1893 844 -14 186 215 C +ATOM 1564 O SER A 103 6.063 19.645 -7.274 1.00 12.33 O +ANISOU 1564 O SER A 103 1847 1828 1009 123 316 312 O +ATOM 1565 CB SER A 103 6.080 21.050 -10.322 1.00 11.58 C +ANISOU 1565 CB SER A 103 1546 2052 803 90 307 392 C +ATOM 1566 OG SER A 103 4.844 20.352 -10.277 1.00 13.34 O +ANISOU 1566 OG SER A 103 1910 2204 953 -128 107 313 O +ATOM 1567 H SER A 103 8.190 22.154 -9.849 1.00 14.67 H +ATOM 1568 HA SER A 103 6.031 21.852 -8.420 1.00 13.90 H +ATOM 1569 HB2 SER A 103 5.937 21.904 -10.760 1.00 13.92 H +ATOM 1570 HB3 SER A 103 6.716 20.520 -10.827 1.00 13.92 H +ATOM 1571 HG SER A 103 4.571 20.201 -11.057 1.00 16.03 H +ATOM 1572 N TYR A 104 7.877 19.235 -8.525 1.00 11.22 N +ANISOU 1572 N TYR A 104 1631 1978 654 58 228 230 N +ATOM 1573 CA TYR A 104 8.152 17.989 -7.821 1.00 11.29 C +ANISOU 1573 CA TYR A 104 1562 1892 836 79 289 371 C +ATOM 1574 C TYR A 104 8.451 18.230 -6.343 1.00 12.17 C +ANISOU 1574 C TYR A 104 1862 1892 869 -126 276 322 C +ATOM 1575 O TYR A 104 8.035 17.429 -5.489 1.00 12.41 O +ANISOU 1575 O TYR A 104 2100 1777 838 -304 181 370 O +ATOM 1576 CB TYR A 104 9.320 17.287 -8.487 1.00 11.06 C +ANISOU 1576 CB TYR A 104 1604 1824 774 165 362 253 C +ATOM 1577 CG TYR A 104 9.040 16.702 -9.852 1.00 11.72 C +ANISOU 1577 CG TYR A 104 1821 1760 871 61 60 270 C +ATOM 1578 CD1 TYR A 104 7.925 15.913 -10.093 1.00 12.22 C +ANISOU 1578 CD1 TYR A 104 1964 1566 1112 128 262 54 C +ATOM 1579 CD2 TYR A 104 9.923 16.925 -10.902 1.00 12.90 C +ANISOU 1579 CD2 TYR A 104 2058 1855 988 176 489 233 C +ATOM 1580 CE1 TYR A 104 7.699 15.352 -11.345 1.00 11.69 C +ANISOU 1580 CE1 TYR A 104 1803 1798 842 43 151 237 C +ATOM 1581 CE2 TYR A 104 9.715 16.369 -12.134 1.00 12.48 C +ANISOU 1581 CE2 TYR A 104 1758 1934 1049 339 325 194 C +ATOM 1582 CZ TYR A 104 8.597 15.612 -12.370 1.00 12.43 C +ANISOU 1582 CZ TYR A 104 2040 1932 750 129 84 216 C +ATOM 1583 OH TYR A 104 8.341 15.075 -13.613 1.00 13.42 O +ANISOU 1583 OH TYR A 104 2132 2034 933 274 -80 221 O +ATOM 1584 H TYR A 104 8.425 19.416 -9.163 1.00 13.49 H +ATOM 1585 HA TYR A 104 7.370 17.418 -7.873 1.00 13.57 H +ATOM 1586 HB2 TYR A 104 10.041 17.927 -8.591 1.00 13.29 H +ATOM 1587 HB3 TYR A 104 9.604 16.558 -7.914 1.00 13.29 H +ATOM 1588 HD1 TYR A 104 7.318 15.757 -9.406 1.00 14.68 H +ATOM 1589 HD2 TYR A 104 10.669 17.462 -10.764 1.00 15.50 H +ATOM 1590 HE1 TYR A 104 6.957 14.811 -11.493 1.00 14.05 H +ATOM 1591 HE2 TYR A 104 10.334 16.505 -12.814 1.00 15.00 H +ATOM 1592 HH TYR A 104 8.947 15.295 -14.151 1.00 16.13 H +ATOM 1593 N LEU A 105 9.167 19.309 -5.997 1.00 12.70 N +ANISOU 1593 N LEU A 105 1875 2031 920 -308 -47 353 N +ATOM 1594 CA LEU A 105 9.456 19.584 -4.585 1.00 13.24 C +ANISOU 1594 CA LEU A 105 1999 2070 963 -336 -206 350 C +ATOM 1595 C LEU A 105 8.172 19.761 -3.809 1.00 13.29 C +ANISOU 1595 C LEU A 105 2138 2016 894 -353 -185 292 C +ATOM 1596 O LEU A 105 8.028 19.257 -2.688 1.00 14.01 O +ANISOU 1596 O LEU A 105 2465 2102 755 -610 -24 172 O +ATOM 1597 CB LEU A 105 10.261 20.879 -4.434 1.00 14.44 C +ANISOU 1597 CB LEU A 105 2314 2235 939 -540 126 335 C +ATOM 1598 CG LEU A 105 11.754 20.810 -4.724 1.00 16.30 C +ANISOU 1598 CG LEU A 105 2669 2352 1173 -338 32 294 C +ATOM 1599 CD1 LEU A 105 12.350 22.223 -4.713 1.00 16.69 C +ANISOU 1599 CD1 LEU A 105 2530 2432 1378 -554 195 5 C +ATOM 1600 CD2 LEU A 105 12.443 19.943 -3.707 1.00 16.45 C +ANISOU 1600 CD2 LEU A 105 2909 2242 1098 -207 -528 486 C +ATOM 1601 H LEU A 105 9.490 19.885 -6.549 1.00 15.26 H +ATOM 1602 HA LEU A 105 9.973 18.840 -4.239 1.00 15.91 H +ATOM 1603 HB2 LEU A 105 9.886 21.535 -5.042 1.00 17.36 H +ATOM 1604 HB3 LEU A 105 10.166 21.183 -3.518 1.00 17.36 H +ATOM 1605 HG LEU A 105 11.898 20.419 -5.600 1.00 19.58 H +ATOM 1606 HD11 LEU A 105 13.294 22.169 -4.930 1.00 20.05 H +ATOM 1607 HD12 LEU A 105 11.889 22.765 -5.372 1.00 20.05 H +ATOM 1608 HD13 LEU A 105 12.235 22.607 -3.830 1.00 20.05 H +ATOM 1609 HD21 LEU A 105 13.403 20.030 -3.817 1.00 19.76 H +ATOM 1610 HD22 LEU A 105 12.184 20.232 -2.818 1.00 19.76 H +ATOM 1611 HD23 LEU A 105 12.176 19.021 -3.846 1.00 19.76 H +ATOM 1612 N GLN A 106 7.227 20.455 -4.390 1.00 12.87 N +ANISOU 1612 N GLN A 106 2132 1952 807 -302 -163 61 N +ATOM 1613 CA GLN A 106 5.968 20.667 -3.736 1.00 12.93 C +ANISOU 1613 CA GLN A 106 2195 1934 782 -242 73 -64 C +ATOM 1614 C GLN A 106 5.226 19.354 -3.529 1.00 12.72 C +ANISOU 1614 C GLN A 106 2219 1957 658 -205 318 4 C +ATOM 1615 O GLN A 106 4.690 19.117 -2.475 1.00 13.60 O +ANISOU 1615 O GLN A 106 2236 1968 964 -139 320 116 O +ATOM 1616 CB GLN A 106 5.159 21.674 -4.512 1.00 16.38 C +ANISOU 1616 CB GLN A 106 2663 2100 1462 -69 489 25 C +ATOM 1617 CG GLN A 106 5.754 23.068 -4.493 1.00 20.04 C +ANISOU 1617 CG GLN A 106 3454 2189 1971 -216 643 -53 C +ATOM 1618 H GLN A 106 7.290 20.816 -5.168 1.00 15.47 H +ATOM 1619 HA GLN A 106 6.114 21.042 -2.853 1.00 15.53 H +ATOM 1620 HB2 GLN A 106 5.105 21.386 -5.437 1.00 19.68 H +ATOM 1621 HB3 GLN A 106 4.270 21.725 -4.127 1.00 19.68 H +ATOM 1622 HG2 GLN A 106 6.553 23.076 -5.043 1.00 24.07 H +ATOM 1623 HG3 GLN A 106 5.102 23.693 -4.847 1.00 24.07 H +ATOM 1624 N ALA A 107 5.235 18.505 -4.530 1.00 12.62 N +ANISOU 1624 N ALA A 107 2061 2004 730 -199 260 -2 N +ATOM 1625 CA ALA A 107 4.590 17.202 -4.409 1.00 12.76 C +ANISOU 1625 CA ALA A 107 1991 1991 866 -425 236 143 C +ATOM 1626 C ALA A 107 5.282 16.334 -3.361 1.00 13.01 C +ANISOU 1626 C ALA A 107 2166 1969 809 -476 68 413 C +ATOM 1627 O ALA A 107 4.627 15.622 -2.589 1.00 13.44 O +ANISOU 1627 O ALA A 107 2066 2017 1023 -315 215 288 O +ATOM 1628 CB ALA A 107 4.541 16.512 -5.777 1.00 12.56 C +ANISOU 1628 CB ALA A 107 1868 2039 864 -58 133 78 C +ATOM 1629 H ALA A 107 5.604 18.649 -5.293 1.00 15.17 H +ATOM 1630 HA ALA A 107 3.674 17.326 -4.116 1.00 15.33 H +ATOM 1631 HB1 ALA A 107 4.113 15.647 -5.679 1.00 15.09 H +ATOM 1632 HB2 ALA A 107 4.033 17.065 -6.391 1.00 15.09 H +ATOM 1633 HB3 ALA A 107 5.446 16.398 -6.106 1.00 15.09 H +ATOM 1634 N LEU A 108 6.601 16.392 -3.295 1.00 12.40 N +ANISOU 1634 N LEU A 108 1847 1881 984 -344 4 607 N +ATOM 1635 CA LEU A 108 7.312 15.602 -2.295 1.00 12.06 C +ANISOU 1635 CA LEU A 108 1742 1982 857 -351 23 364 C +ATOM 1636 C LEU A 108 7.057 16.091 -0.878 1.00 13.81 C +ANISOU 1636 C LEU A 108 2147 2100 999 -317 162 409 C +ATOM 1637 O LEU A 108 7.029 15.285 0.050 1.00 14.40 O +ANISOU 1637 O LEU A 108 2145 2195 1133 -244 401 703 O +ATOM 1638 CB LEU A 108 8.806 15.644 -2.600 1.00 14.14 C +ANISOU 1638 CB LEU A 108 2217 2062 1092 -420 104 197 C +ATOM 1639 CG LEU A 108 9.153 14.666 -3.696 1.00 14.98 C +ANISOU 1639 CG LEU A 108 2307 2110 1276 -444 373 -166 C +ATOM 1640 CD1 LEU A 108 10.588 14.817 -4.111 1.00 17.01 C +ANISOU 1640 CD1 LEU A 108 2567 2333 1562 -441 585 -375 C +ATOM 1641 CD2 LEU A 108 8.908 13.224 -3.274 1.00 18.55 C +ANISOU 1641 CD2 LEU A 108 2615 2112 2320 -346 545 -186 C +ATOM 1642 H LEU A 108 7.102 16.870 -3.805 1.00 14.91 H +ATOM 1643 HA LEU A 108 7.000 14.685 -2.343 1.00 14.49 H +ATOM 1644 HB2 LEU A 108 9.051 16.536 -2.892 1.00 16.99 H +ATOM 1645 HB3 LEU A 108 9.305 15.406 -1.803 1.00 16.99 H +ATOM 1646 HG LEU A 108 8.575 14.863 -4.450 1.00 18.00 H +ATOM 1647 HD11 LEU A 108 10.756 14.248 -4.879 1.00 20.43 H +ATOM 1648 HD12 LEU A 108 10.754 15.744 -4.343 1.00 20.43 H +ATOM 1649 HD13 LEU A 108 11.160 14.554 -3.373 1.00 20.43 H +ATOM 1650 HD21 LEU A 108 9.479 12.640 -3.798 1.00 22.28 H +ATOM 1651 HD22 LEU A 108 9.116 13.131 -2.331 1.00 22.28 H +ATOM 1652 HD23 LEU A 108 7.977 13.003 -3.430 1.00 22.28 H +ATOM 1653 N GLU A 109 6.888 17.393 -0.671 1.00 13.17 N +ANISOU 1653 N GLU A 109 2146 2011 848 -260 -73 247 N +ATOM 1654 CA GLU A 109 6.500 17.863 0.655 1.00 13.73 C +ANISOU 1654 CA GLU A 109 2301 2149 767 -328 -107 107 C +ATOM 1655 C GLU A 109 5.160 17.274 1.069 1.00 12.97 C +ANISOU 1655 C GLU A 109 2145 1985 797 -333 69 120 C +ATOM 1656 O GLU A 109 4.993 16.848 2.214 1.00 13.74 O +ANISOU 1656 O GLU A 109 2126 2083 1013 -149 216 394 O +ATOM 1657 CB GLU A 109 6.475 19.387 0.644 1.00 19.12 C +ANISOU 1657 CB GLU A 109 3043 2478 1744 -377 236 175 C +ATOM 1658 CG GLU A 109 7.883 19.971 0.621 1.00 25.69 C +ANISOU 1658 CG GLU A 109 3890 2737 3134 -438 844 97 C +ATOM 1659 CD GLU A 109 7.900 21.472 0.519 1.00 34.28 C +ANISOU 1659 CD GLU A 109 5195 2977 4854 -446 1148 -30 C +ATOM 1660 OE1 GLU A 109 6.808 22.075 0.440 1.00 37.35 O +ANISOU 1660 OE1 GLU A 109 5743 2992 5456 -494 851 105 O +ATOM 1661 OE2 GLU A 109 9.013 22.041 0.521 1.00 37.82 O +ANISOU 1661 OE2 GLU A 109 5665 3157 5546 -374 1221 -150 O +ATOM 1662 H GLU A 109 6.988 18.008 -1.263 1.00 15.83 H +ATOM 1663 HA GLU A 109 7.148 17.580 1.319 1.00 16.50 H +ATOM 1664 HB2 GLU A 109 6.004 19.694 -0.147 1.00 22.97 H +ATOM 1665 HB3 GLU A 109 6.025 19.706 1.442 1.00 22.97 H +ATOM 1666 HG2 GLU A 109 8.340 19.723 1.440 1.00 30.85 H +ATOM 1667 HG3 GLU A 109 8.359 19.615 -0.146 1.00 30.85 H +ATOM 1668 N LYS A 110 4.208 17.173 0.164 1.00 12.51 N +ANISOU 1668 N LYS A 110 2190 1799 765 -464 14 -7 N +ATOM 1669 CA LYS A 110 2.912 16.629 0.493 1.00 13.89 C +ANISOU 1669 CA LYS A 110 2187 1919 1170 -273 59 93 C +ATOM 1670 C LYS A 110 3.028 15.114 0.801 1.00 12.72 C +ANISOU 1670 C LYS A 110 1921 1772 1139 -331 497 176 C +ATOM 1671 O LYS A 110 2.420 14.643 1.721 1.00 13.14 O +ANISOU 1671 O LYS A 110 2259 1679 1054 -67 491 122 O +ATOM 1672 CB LYS A 110 1.959 16.887 -0.661 1.00 17.24 C +ANISOU 1672 CB LYS A 110 2909 2177 1465 -61 -201 170 C +ATOM 1673 CG LYS A 110 1.732 18.349 -0.847 1.00 24.75 C +ANISOU 1673 CG LYS A 110 4269 2505 2629 114 378 65 C +ATOM 1674 CD LYS A 110 0.692 18.926 0.044 1.00 31.36 C +ANISOU 1674 CD LYS A 110 5521 2713 3683 147 789 -29 C +ATOM 1675 CE LYS A 110 0.609 20.412 -0.270 1.00 35.76 C +ANISOU 1675 CE LYS A 110 6285 2812 4490 60 1029 -110 C +ATOM 1676 NZ LYS A 110 1.564 21.248 0.527 1.00 37.63 N +ANISOU 1676 NZ LYS A 110 6716 2870 4710 46 1203 -59 N +ATOM 1677 H LYS A 110 4.289 17.417 -0.657 1.00 15.04 H +ATOM 1678 HA LYS A 110 2.562 17.081 1.290 1.00 16.69 H +ATOM 1679 HB2 LYS A 110 2.340 16.529 -1.478 1.00 20.71 H +ATOM 1680 HB3 LYS A 110 1.106 16.466 -0.473 1.00 20.71 H +ATOM 1681 HG2 LYS A 110 2.563 18.817 -0.673 1.00 29.72 H +ATOM 1682 HG3 LYS A 110 1.454 18.505 -1.764 1.00 29.72 H +ATOM 1683 HD2 LYS A 110 -0.168 18.515 -0.137 1.00 37.66 H +ATOM 1684 HD3 LYS A 110 0.947 18.811 0.973 1.00 37.66 H +ATOM 1685 HE2 LYS A 110 0.810 20.546 -1.210 1.00 42.93 H +ATOM 1686 HE3 LYS A 110 -0.289 20.723 -0.079 1.00 42.93 H +ATOM 1687 HZ1 LYS A 110 1.108 21.646 1.272 1.00 45.17 H +ATOM 1688 HZ2 LYS A 110 2.283 20.704 0.855 1.00 45.17 H +ATOM 1689 HZ3 LYS A 110 1.926 21.945 -0.025 1.00 45.17 H +ATOM 1690 N VAL A 111 3.821 14.383 0.036 1.00 13.89 N +ANISOU 1690 N VAL A 111 2204 1925 1149 66 666 162 N +ATOM 1691 CA VAL A 111 4.022 12.967 0.292 1.00 15.34 C +ANISOU 1691 CA VAL A 111 2596 1913 1318 87 721 57 C +ATOM 1692 C VAL A 111 4.750 12.757 1.606 1.00 15.44 C +ANISOU 1692 C VAL A 111 2441 1819 1607 246 1109 308 C +ATOM 1693 O VAL A 111 4.419 11.849 2.369 1.00 15.75 O +ANISOU 1693 O VAL A 111 2567 1772 1645 65 1080 402 O +ATOM 1694 CB VAL A 111 4.795 12.322 -0.874 1.00 21.07 C +ANISOU 1694 CB VAL A 111 3901 2087 2016 17 431 -19 C +ATOM 1695 CG1 VAL A 111 5.162 10.899 -0.494 1.00 23.39 C +ANISOU 1695 CG1 VAL A 111 4384 2290 2212 32 667 201 C +ATOM 1696 CG2 VAL A 111 3.982 12.371 -2.123 1.00 22.58 C +ANISOU 1696 CG2 VAL A 111 4170 2166 2243 -159 119 -295 C +ATOM 1697 H VAL A 111 4.260 14.685 -0.639 1.00 16.69 H +ATOM 1698 HA VAL A 111 3.151 12.545 0.358 1.00 18.42 H +ATOM 1699 HB VAL A 111 5.614 12.811 -1.051 1.00 25.30 H +ATOM 1700 HG11 VAL A 111 5.417 10.414 -1.294 1.00 28.08 H +ATOM 1701 HG12 VAL A 111 5.904 10.920 0.130 1.00 28.08 H +ATOM 1702 HG13 VAL A 111 4.394 10.474 -0.081 1.00 28.08 H +ATOM 1703 HG21 VAL A 111 4.479 11.948 -2.840 1.00 27.12 H +ATOM 1704 HG22 VAL A 111 3.148 11.899 -1.975 1.00 27.12 H +ATOM 1705 HG23 VAL A 111 3.802 13.298 -2.347 1.00 27.12 H +ATOM 1706 N THR A 112 5.760 13.571 1.882 1.00 13.49 N +ANISOU 1706 N THR A 112 2120 1847 1158 256 613 599 N +ATOM 1707 CA THR A 112 6.508 13.431 3.122 1.00 13.70 C +ANISOU 1707 CA THR A 112 2072 2037 1098 239 358 729 C +ATOM 1708 C THR A 112 5.590 13.599 4.328 1.00 13.74 C +ANISOU 1708 C THR A 112 2134 2016 1069 189 387 684 C +ATOM 1709 O THR A 112 5.685 12.841 5.289 1.00 15.04 O +ANISOU 1709 O THR A 112 2318 2037 1361 159 634 752 O +ATOM 1710 CB THR A 112 7.633 14.455 3.163 1.00 14.79 C +ANISOU 1710 CB THR A 112 2070 2495 1056 54 502 584 C +ATOM 1711 OG1 THR A 112 8.590 14.173 2.140 1.00 16.58 O +ANISOU 1711 OG1 THR A 112 2281 2923 1097 58 50 660 O +ATOM 1712 CG2 THR A 112 8.365 14.425 4.481 1.00 15.35 C +ANISOU 1712 CG2 THR A 112 2178 2565 1088 -61 466 641 C +ATOM 1713 H THR A 112 6.031 14.208 1.372 1.00 16.21 H +ATOM 1714 HA THR A 112 6.903 12.546 3.160 1.00 16.47 H +ATOM 1715 HB THR A 112 7.239 15.332 3.037 1.00 17.77 H +ATOM 1716 HG1 THR A 112 8.216 14.178 1.388 1.00 19.92 H +ATOM 1717 HG21 THR A 112 9.177 14.952 4.422 1.00 18.44 H +ATOM 1718 HG22 THR A 112 7.803 14.791 5.181 1.00 18.44 H +ATOM 1719 HG23 THR A 112 8.599 13.512 4.710 1.00 18.44 H +ATOM 1720 N ALA A 113 4.683 14.581 4.298 1.00 13.75 N +ANISOU 1720 N ALA A 113 2200 1913 1112 -103 370 556 N +ATOM 1721 CA ALA A 113 3.740 14.755 5.397 1.00 13.85 C +ANISOU 1721 CA ALA A 113 2213 1900 1151 -103 400 536 C +ATOM 1722 C ALA A 113 2.877 13.521 5.575 1.00 13.09 C +ANISOU 1722 C ALA A 113 2061 1936 976 50 469 515 C +ATOM 1723 O ALA A 113 2.613 13.107 6.712 1.00 13.18 O +ANISOU 1723 O ALA A 113 2091 1966 949 102 546 453 O +ATOM 1724 CB ALA A 113 2.882 15.988 5.152 1.00 14.06 C +ANISOU 1724 CB ALA A 113 2291 1891 1159 155 327 518 C +ATOM 1725 H ALA A 113 4.596 15.151 3.660 1.00 16.52 H +ATOM 1726 HA ALA A 113 4.233 14.894 6.221 1.00 16.65 H +ATOM 1727 HB1 ALA A 113 2.258 16.090 5.888 1.00 16.89 H +ATOM 1728 HB2 ALA A 113 3.457 16.767 5.096 1.00 16.89 H +ATOM 1729 HB3 ALA A 113 2.396 15.875 4.320 1.00 16.89 H +ATOM 1730 N LYS A 114 2.412 12.917 4.481 1.00 13.13 N +ANISOU 1730 N LYS A 114 1979 2020 991 248 411 542 N +ATOM 1731 CA LYS A 114 1.609 11.705 4.621 1.00 13.84 C +ANISOU 1731 CA LYS A 114 2163 1967 1127 228 673 256 C +ATOM 1732 C LYS A 114 2.427 10.589 5.261 1.00 13.49 C +ANISOU 1732 C LYS A 114 2224 1844 1056 120 731 301 C +ATOM 1733 O LYS A 114 1.926 9.854 6.127 1.00 14.98 O +ANISOU 1733 O LYS A 114 2572 1790 1330 105 937 301 O +ATOM 1734 CB LYS A 114 1.049 11.245 3.270 1.00 15.59 C +ANISOU 1734 CB LYS A 114 2315 2094 1514 362 524 163 C +ATOM 1735 CG LYS A 114 0.037 12.202 2.638 1.00 16.73 C +ANISOU 1735 CG LYS A 114 2668 2189 1498 330 181 -134 C +ATOM 1736 CD LYS A 114 -0.143 11.918 1.156 1.00 19.25 C +ANISOU 1736 CD LYS A 114 3064 2392 1860 422 207 -140 C +ATOM 1737 CE LYS A 114 -1.422 12.510 0.627 1.00 19.99 C +ANISOU 1737 CE LYS A 114 3414 2601 1581 428 200 -280 C +ATOM 1738 NZ LYS A 114 -1.725 11.968 -0.715 1.00 23.39 N +ANISOU 1738 NZ LYS A 114 4168 2833 1886 583 389 -376 N +ATOM 1739 H LYS A 114 2.543 13.180 3.673 1.00 15.78 H +ATOM 1740 HA LYS A 114 0.850 11.909 5.190 1.00 16.62 H +ATOM 1741 HB2 LYS A 114 1.787 11.147 2.648 1.00 18.73 H +ATOM 1742 HB3 LYS A 114 0.605 10.392 3.395 1.00 18.73 H +ATOM 1743 HG2 LYS A 114 -0.822 12.097 3.076 1.00 20.09 H +ATOM 1744 HG3 LYS A 114 0.351 13.114 2.738 1.00 20.09 H +ATOM 1745 HD2 LYS A 114 0.598 12.305 0.663 1.00 23.13 H +ATOM 1746 HD3 LYS A 114 -0.171 10.959 1.015 1.00 23.13 H +ATOM 1747 HE2 LYS A 114 -2.154 12.288 1.223 1.00 24.01 H +ATOM 1748 HE3 LYS A 114 -1.331 13.473 0.558 1.00 24.01 H +ATOM 1749 HZ1 LYS A 114 -2.482 12.321 -1.022 1.00 28.09 H +ATOM 1750 HZ2 LYS A 114 -1.065 12.165 -1.279 1.00 28.09 H +ATOM 1751 HZ3 LYS A 114 -1.815 11.084 -0.673 1.00 28.09 H +ATOM 1752 N GLY A 115 3.717 10.478 4.908 1.00 13.19 N +ANISOU 1752 N GLY A 115 2125 1738 1147 323 798 303 N +ATOM 1753 CA GLY A 115 4.561 9.450 5.494 1.00 13.13 C +ANISOU 1753 CA GLY A 115 2352 1536 1102 339 301 229 C +ATOM 1754 C GLY A 115 4.898 9.723 6.942 1.00 11.80 C +ANISOU 1754 C GLY A 115 2109 1484 891 300 592 277 C +ATOM 1755 O GLY A 115 5.012 8.789 7.748 1.00 12.64 O +ANISOU 1755 O GLY A 115 2444 1329 1028 303 644 338 O +ATOM 1756 H GLY A 115 4.116 10.983 4.338 1.00 15.85 H +ATOM 1757 HA2 GLY A 115 4.105 8.596 5.444 1.00 15.78 H +ATOM 1758 HA3 GLY A 115 5.390 9.395 4.994 1.00 15.78 H +ATOM 1759 N GLU A 116 5.044 10.990 7.320 1.00 13.53 N +ANISOU 1759 N GLU A 116 2376 1565 1198 380 678 461 N +ATOM 1760 CA GLU A 116 5.344 11.332 8.710 1.00 13.79 C +ANISOU 1760 CA GLU A 116 2334 1627 1278 122 395 311 C +ATOM 1761 C GLU A 116 4.202 10.912 9.629 1.00 11.67 C +ANISOU 1761 C GLU A 116 2282 1437 714 91 364 178 C +ATOM 1762 O GLU A 116 4.433 10.319 10.687 1.00 12.10 O +ANISOU 1762 O GLU A 116 2288 1466 843 167 550 164 O +ATOM 1763 CB GLU A 116 5.608 12.838 8.853 1.00 14.28 C +ANISOU 1763 CB GLU A 116 2338 1750 1338 123 380 342 C +ATOM 1764 CG GLU A 116 6.944 13.319 8.306 1.00 15.51 C +ANISOU 1764 CG GLU A 116 2017 1879 1996 -176 589 543 C +ATOM 1765 CD GLU A 116 8.091 13.321 9.338 1.00 18.47 C +ANISOU 1765 CD GLU A 116 2459 2170 2389 -158 676 737 C +ATOM 1766 OE1 GLU A 116 7.981 12.646 10.389 1.00 20.19 O +ANISOU 1766 OE1 GLU A 116 2770 2302 2601 -128 252 547 O +ATOM 1767 OE2 GLU A 116 9.130 13.985 9.111 1.00 19.95 O +ANISOU 1767 OE2 GLU A 116 2548 2568 2464 -83 714 736 O +ATOM 1768 H GLU A 116 4.975 11.668 6.796 1.00 16.25 H +ATOM 1769 HA GLU A 116 6.150 10.861 8.973 1.00 16.57 H +ATOM 1770 HB2 GLU A 116 4.911 13.317 8.378 1.00 17.16 H +ATOM 1771 HB3 GLU A 116 5.583 13.065 9.796 1.00 17.16 H +ATOM 1772 HG2 GLU A 116 7.208 12.737 7.576 1.00 18.63 H +ATOM 1773 HG3 GLU A 116 6.838 14.228 7.984 1.00 18.63 H +ATOM 1774 N THR A 117 2.960 11.188 9.247 1.00 12.25 N +ANISOU 1774 N THR A 117 2280 1492 883 119 368 71 N +ATOM 1775 CA THR A 117 1.870 10.771 10.126 1.00 12.24 C +ANISOU 1775 CA THR A 117 2090 1502 1059 120 540 84 C +ATOM 1776 C THR A 117 1.732 9.258 10.159 1.00 12.19 C +ANISOU 1776 C THR A 117 2249 1504 877 135 547 230 C +ATOM 1777 O THR A 117 1.522 8.677 11.230 1.00 13.12 O +ANISOU 1777 O THR A 117 2528 1541 917 -42 639 67 O +ATOM 1778 CB THR A 117 0.553 11.476 9.808 1.00 15.38 C +ANISOU 1778 CB THR A 117 2575 1714 1553 -1 690 317 C +ATOM 1779 OG1 THR A 117 -0.443 10.992 10.714 1.00 18.23 O +ANISOU 1779 OG1 THR A 117 2794 2122 2012 33 1084 239 O +ATOM 1780 CG2 THR A 117 0.065 11.244 8.433 1.00 16.24 C +ANISOU 1780 CG2 THR A 117 2777 1828 1566 183 621 376 C +ATOM 1781 H THR A 117 2.731 11.593 8.524 1.00 14.72 H +ATOM 1782 HA THR A 117 2.090 11.062 11.025 1.00 14.71 H +ATOM 1783 HB THR A 117 0.703 12.431 9.892 1.00 18.47 H +ATOM 1784 HG1 THR A 117 -0.200 11.126 11.507 1.00 21.90 H +ATOM 1785 HG21 THR A 117 -0.775 11.709 8.296 1.00 19.51 H +ATOM 1786 HG22 THR A 117 0.714 11.572 7.791 1.00 19.51 H +ATOM 1787 HG23 THR A 117 -0.072 10.295 8.285 1.00 19.51 H +ATOM 1788 N LEU A 118 1.869 8.592 9.010 1.00 12.21 N +ANISOU 1788 N LEU A 118 2398 1413 827 265 532 145 N +ATOM 1789 CA LEU A 118 1.822 7.129 9.005 1.00 11.97 C +ANISOU 1789 CA LEU A 118 2231 1470 846 81 456 106 C +ATOM 1790 C LEU A 118 2.926 6.529 9.867 1.00 11.77 C +ANISOU 1790 C LEU A 118 2227 1532 712 -45 446 38 C +ATOM 1791 O LEU A 118 2.686 5.568 10.607 1.00 12.06 O +ANISOU 1791 O LEU A 118 2193 1656 734 -92 334 308 O +ATOM 1792 CB LEU A 118 1.846 6.578 7.581 1.00 11.95 C +ANISOU 1792 CB LEU A 118 2042 1494 1004 151 431 29 C +ATOM 1793 CG LEU A 118 0.494 6.678 6.875 1.00 13.20 C +ANISOU 1793 CG LEU A 118 2251 1709 1054 46 209 75 C +ATOM 1794 CD1 LEU A 118 0.716 6.520 5.371 1.00 13.70 C +ANISOU 1794 CD1 LEU A 118 2360 1687 1160 124 210 20 C +ATOM 1795 CD2 LEU A 118 -0.525 5.635 7.395 1.00 13.07 C +ANISOU 1795 CD2 LEU A 118 1861 1807 1298 157 320 317 C +ATOM 1796 H LEU A 118 1.987 8.954 8.239 1.00 14.67 H +ATOM 1797 HA LEU A 118 0.975 6.852 9.389 1.00 14.38 H +ATOM 1798 HB2 LEU A 118 2.493 7.080 7.061 1.00 14.36 H +ATOM 1799 HB3 LEU A 118 2.099 5.642 7.611 1.00 14.36 H +ATOM 1800 HG LEU A 118 0.102 7.546 7.062 1.00 15.86 H +ATOM 1801 HD11 LEU A 118 -0.135 6.610 4.915 1.00 16.47 H +ATOM 1802 HD12 LEU A 118 1.328 7.209 5.068 1.00 16.47 H +ATOM 1803 HD13 LEU A 118 1.093 5.643 5.198 1.00 16.47 H +ATOM 1804 HD21 LEU A 118 -1.306 5.642 6.820 1.00 15.70 H +ATOM 1805 HD22 LEU A 118 -0.113 4.757 7.382 1.00 15.70 H +ATOM 1806 HD23 LEU A 118 -0.780 5.867 8.302 1.00 15.70 H +ATOM 1807 N ALA A 119 4.118 7.131 9.864 1.00 11.23 N +ANISOU 1807 N ALA A 119 1993 1539 734 -116 315 62 N +ATOM 1808 CA ALA A 119 5.197 6.641 10.711 1.00 11.81 C +ANISOU 1808 CA ALA A 119 1947 1583 958 -109 110 -12 C +ATOM 1809 C ALA A 119 4.815 6.716 12.186 1.00 12.59 C +ANISOU 1809 C ALA A 119 2316 1565 903 -158 318 80 C +ATOM 1810 O ALA A 119 5.048 5.767 12.945 1.00 13.33 O +ANISOU 1810 O ALA A 119 2624 1402 1039 85 131 149 O +ATOM 1811 CB ALA A 119 6.490 7.416 10.449 1.00 12.95 C +ANISOU 1811 CB ALA A 119 1964 1728 1228 54 146 98 C +ATOM 1812 H ALA A 119 4.322 7.816 9.386 1.00 13.50 H +ATOM 1813 HA ALA A 119 5.365 5.713 10.486 1.00 14.20 H +ATOM 1814 HB1 ALA A 119 7.182 7.085 11.042 1.00 15.56 H +ATOM 1815 HB2 ALA A 119 6.755 7.285 9.525 1.00 15.56 H +ATOM 1816 HB3 ALA A 119 6.333 8.358 10.617 1.00 15.56 H +ATOM 1817 N ASP A 120 4.162 7.806 12.592 1.00 13.18 N +ANISOU 1817 N ASP A 120 2660 1605 741 -196 292 -134 N +ATOM 1818 CA ASP A 120 3.695 7.931 13.974 1.00 15.67 C +ANISOU 1818 CA ASP A 120 3114 1791 1050 -6 666 2 C +ATOM 1819 C ASP A 120 2.654 6.873 14.295 1.00 15.13 C +ANISOU 1819 C ASP A 120 2993 1804 952 53 587 103 C +ATOM 1820 O ASP A 120 2.701 6.240 15.354 1.00 16.35 O +ANISOU 1820 O ASP A 120 3304 1904 1004 100 332 201 O +ATOM 1821 CB ASP A 120 3.045 9.292 14.195 1.00 18.87 C +ANISOU 1821 CB ASP A 120 3520 1944 1704 160 584 -83 C +ATOM 1822 CG ASP A 120 4.028 10.417 14.252 1.00 24.50 C +ANISOU 1822 CG ASP A 120 4460 2316 2534 44 816 -365 C +ATOM 1823 OD1 ASP A 120 5.217 10.173 14.531 1.00 25.98 O +ANISOU 1823 OD1 ASP A 120 4534 2458 2881 -120 188 -531 O +ATOM 1824 OD2 ASP A 120 3.592 11.569 14.033 1.00 26.20 O +ANISOU 1824 OD2 ASP A 120 4881 2451 2624 53 1031 -435 O +ATOM 1825 H ASP A 120 3.978 8.482 12.093 1.00 15.83 H +ATOM 1826 HA ASP A 120 4.466 7.835 14.555 1.00 18.83 H +ATOM 1827 HB2 ASP A 120 2.432 9.469 13.464 1.00 22.66 H +ATOM 1828 HB3 ASP A 120 2.562 9.276 15.036 1.00 22.66 H +ATOM 1829 N GLN A 121 1.729 6.631 13.374 1.00 14.48 N +ANISOU 1829 N GLN A 121 2687 1779 1037 90 704 235 N +ATOM 1830 CA GLN A 121 0.704 5.632 13.596 1.00 14.00 C +ANISOU 1830 CA GLN A 121 2396 1853 1072 164 534 143 C +ATOM 1831 C GLN A 121 1.304 4.239 13.697 1.00 13.03 C +ANISOU 1831 C GLN A 121 2347 1759 844 87 436 367 C +ATOM 1832 O GLN A 121 0.849 3.422 14.505 1.00 13.86 O +ANISOU 1832 O GLN A 121 2626 1744 898 -68 498 273 O +ATOM 1833 CB GLN A 121 -0.316 5.706 12.471 1.00 13.46 C +ANISOU 1833 CB GLN A 121 2063 1902 1148 223 688 77 C +ATOM 1834 CG GLN A 121 -1.084 7.019 12.449 1.00 14.77 C +ANISOU 1834 CG GLN A 121 1894 2027 1690 239 809 114 C +ATOM 1835 CD GLN A 121 -1.947 7.103 11.217 1.00 16.55 C +ANISOU 1835 CD GLN A 121 2256 2043 1991 161 425 227 C +ATOM 1836 OE1 GLN A 121 -2.795 6.247 10.979 1.00 19.69 O +ANISOU 1836 OE1 GLN A 121 3060 1906 2516 141 428 105 O +ATOM 1837 NE2 GLN A 121 -1.716 8.115 10.406 1.00 16.64 N +ANISOU 1837 NE2 GLN A 121 2278 2133 1912 160 546 437 N +ATOM 1838 H GLN A 121 1.675 7.032 12.615 1.00 17.40 H +ATOM 1839 HA GLN A 121 0.250 5.813 14.434 1.00 16.83 H +ATOM 1840 HB2 GLN A 121 0.145 5.615 11.622 1.00 16.17 H +ATOM 1841 HB3 GLN A 121 -0.957 4.986 12.580 1.00 16.17 H +ATOM 1842 HG2 GLN A 121 -1.655 7.075 13.231 1.00 17.74 H +ATOM 1843 HG3 GLN A 121 -0.459 7.761 12.441 1.00 17.74 H +ATOM 1844 HE21 GLN A 121 -1.099 8.684 10.593 1.00 19.99 H +ATOM 1845 HE22 GLN A 121 -2.182 8.207 9.689 1.00 19.99 H +ATOM 1846 N ILE A 122 2.323 3.945 12.893 1.00 13.04 N +ANISOU 1846 N ILE A 122 2359 1662 935 -69 504 342 N +ATOM 1847 CA ILE A 122 2.952 2.626 12.952 1.00 12.43 C +ANISOU 1847 CA ILE A 122 2171 1625 927 -13 336 208 C +ATOM 1848 C ILE A 122 3.542 2.405 14.336 1.00 13.98 C +ANISOU 1848 C ILE A 122 2931 1521 858 -3 467 -12 C +ATOM 1849 O ILE A 122 3.353 1.346 14.948 1.00 15.67 O +ANISOU 1849 O ILE A 122 3407 1501 1045 -63 564 132 O +ATOM 1850 CB ILE A 122 3.998 2.456 11.829 1.00 12.28 C +ANISOU 1850 CB ILE A 122 2188 1683 796 20 210 294 C +ATOM 1851 CG1 ILE A 122 3.336 2.367 10.448 1.00 11.84 C +ANISOU 1851 CG1 ILE A 122 2067 1639 793 -46 207 177 C +ATOM 1852 CG2 ILE A 122 4.829 1.168 12.075 1.00 12.05 C +ANISOU 1852 CG2 ILE A 122 1961 1562 1054 220 97 148 C +ATOM 1853 CD1 ILE A 122 4.258 2.705 9.297 1.00 13.13 C +ANISOU 1853 CD1 ILE A 122 2421 1637 930 -142 436 235 C +ATOM 1854 H ILE A 122 2.665 4.481 12.314 1.00 15.67 H +ATOM 1855 HA ILE A 122 2.275 1.949 12.800 1.00 14.94 H +ATOM 1856 HB ILE A 122 4.572 3.238 11.845 1.00 14.76 H +ATOM 1857 HG12 ILE A 122 3.018 1.460 10.314 1.00 14.23 H +ATOM 1858 HG13 ILE A 122 2.591 2.987 10.420 1.00 14.23 H +ATOM 1859 HG21 ILE A 122 5.326 0.954 11.270 1.00 14.48 H +ATOM 1860 HG22 ILE A 122 5.442 1.323 12.811 1.00 14.48 H +ATOM 1861 HG23 ILE A 122 4.226 0.440 12.295 1.00 14.48 H +ATOM 1862 HD11 ILE A 122 3.766 2.625 8.465 1.00 15.77 H +ATOM 1863 HD12 ILE A 122 4.579 3.614 9.406 1.00 15.77 H +ATOM 1864 HD13 ILE A 122 5.006 2.088 9.300 1.00 15.77 H +ATOM 1865 N ALA A 123 4.197 3.417 14.880 1.00 14.44 N +ANISOU 1865 N ALA A 123 2932 1637 917 57 145 157 N +ATOM 1866 CA ALA A 123 4.823 3.243 16.184 1.00 15.20 C +ANISOU 1866 CA ALA A 123 3008 1915 853 -29 186 -89 C +ATOM 1867 C ALA A 123 3.777 2.911 17.248 1.00 15.32 C +ANISOU 1867 C ALA A 123 3024 1980 817 -121 317 -66 C +ATOM 1868 O ALA A 123 4.008 2.060 18.118 1.00 16.70 O +ANISOU 1868 O ALA A 123 3379 2052 916 -200 92 259 O +ATOM 1869 CB ALA A 123 5.585 4.502 16.559 1.00 17.05 C +ANISOU 1869 CB ALA A 123 3292 2018 1167 63 -84 66 C +ATOM 1870 H ALA A 123 4.293 4.195 14.527 1.00 17.34 H +ATOM 1871 HA ALA A 123 5.456 2.509 16.141 1.00 18.27 H +ATOM 1872 HB1 ALA A 123 6.046 4.353 17.399 1.00 20.48 H +ATOM 1873 HB2 ALA A 123 6.227 4.703 15.860 1.00 20.48 H +ATOM 1874 HB3 ALA A 123 4.957 5.235 16.652 1.00 20.48 H +ATOM 1875 N LYS A 124 2.637 3.460 17.257 1.00 16.60 N +ANISOU 1875 N LYS A 124 3354 2024 930 6 412 -87 N +ATOM 1876 CA LYS A 124 1.547 3.193 18.174 1.00 18.64 C +ANISOU 1876 CA LYS A 124 3540 2295 1247 61 853 126 C +ATOM 1877 C LYS A 124 0.926 1.822 18.018 1.00 18.36 C +ANISOU 1877 C LYS A 124 3456 2237 1284 59 913 90 C +ATOM 1878 O LYS A 124 0.249 1.402 18.863 1.00 20.91 O +ANISOU 1878 O LYS A 124 4163 2476 1305 -86 790 92 O +ATOM 1879 CB LYS A 124 0.503 4.250 18.039 1.00 22.21 C +ANISOU 1879 CB LYS A 124 4323 2503 1611 182 931 141 C +ATOM 1880 CG LYS A 124 1.004 5.593 18.510 1.00 26.34 C +ANISOU 1880 CG LYS A 124 4779 2768 2461 313 1271 214 C +ATOM 1881 CD LYS A 124 -0.023 6.659 18.357 1.00 29.25 C +ANISOU 1881 CD LYS A 124 5207 2956 2949 260 1350 273 C +ATOM 1882 H LYS A 124 2.413 4.065 16.688 1.00 19.94 H +ATOM 1883 HA LYS A 124 1.906 3.225 19.074 1.00 22.39 H +ATOM 1884 HB2 LYS A 124 0.248 4.330 17.107 1.00 26.67 H +ATOM 1885 HB3 LYS A 124 -0.268 4.008 18.575 1.00 26.67 H +ATOM 1886 HG2 LYS A 124 1.241 5.534 19.449 1.00 31.63 H +ATOM 1887 HG3 LYS A 124 1.781 5.845 17.987 1.00 31.63 H +ATOM 1888 HD2 LYS A 124 -0.251 6.747 17.418 1.00 35.12 H +ATOM 1889 HD3 LYS A 124 -0.811 6.417 18.869 1.00 35.12 H +ATOM 1890 N ALA A 125 1.058 1.269 16.852 1.00 15.55 N +ANISOU 1890 N ALA A 125 2866 1823 1220 98 731 444 N +ATOM 1891 CA ALA A 125 0.495 -0.052 16.589 1.00 14.78 C +ANISOU 1891 CA ALA A 125 2623 1826 1166 -94 386 532 C +ATOM 1892 C ALA A 125 1.424 -1.186 16.984 1.00 14.99 C +ANISOU 1892 C ALA A 125 2538 1871 1286 -183 209 262 C +ATOM 1893 O ALA A 125 1.030 -2.355 16.899 1.00 15.93 O +ANISOU 1893 O ALA A 125 2599 1829 1625 -160 415 -67 O +ATOM 1894 CB ALA A 125 0.148 -0.164 15.098 1.00 15.64 C +ANISOU 1894 CB ALA A 125 2715 1939 1288 -147 237 526 C +ATOM 1895 H ALA A 125 1.467 1.626 16.185 1.00 18.68 H +ATOM 1896 HA ALA A 125 -0.320 -0.157 17.104 1.00 17.75 H +ATOM 1897 HB1 ALA A 125 -0.216 -1.046 14.924 1.00 18.79 H +ATOM 1898 HB2 ALA A 125 -0.508 0.515 14.875 1.00 18.79 H +ATOM 1899 HB3 ALA A 125 0.954 -0.030 14.575 1.00 18.79 H +ATOM 1900 N LEU A 126 2.620 -0.880 17.450 1.00 16.94 N +ANISOU 1900 N LEU A 126 2956 1933 1548 -130 98 111 N +ATOM 1901 CA LEU A 126 3.539 -1.939 17.822 1.00 19.62 C +ANISOU 1901 CA LEU A 126 3025 2188 2240 10 412 223 C +ATOM 1902 C LEU A 126 3.323 -2.497 19.229 1.00 22.06 C +ANISOU 1902 C LEU A 126 3429 2599 2353 102 416 254 C +ATOM 1903 O LEU A 126 3.914 -3.541 19.567 1.00 23.15 O +ANISOU 1903 O LEU A 126 3529 2685 2581 -149 728 303 O +ATOM 1904 CB LEU A 126 4.970 -1.442 17.698 1.00 18.11 C +ANISOU 1904 CB LEU A 126 2844 1939 2099 4 477 347 C +ATOM 1905 CG LEU A 126 5.311 -0.796 16.360 1.00 18.12 C +ANISOU 1905 CG LEU A 126 2824 1913 2147 -61 590 314 C +ATOM 1906 CD1 LEU A 126 6.804 -0.382 16.359 1.00 19.36 C +ANISOU 1906 CD1 LEU A 126 3043 1857 2455 -187 948 256 C +ATOM 1907 CD2 LEU A 126 5.039 -1.682 15.167 1.00 18.38 C +ANISOU 1907 CD2 LEU A 126 2771 1838 2374 48 478 220 C +ATOM 1908 OXT LEU A 126 2.589 -1.929 20.034 1.00 23.01 O +ANISOU 1908 OXT LEU A 126 3613 2936 2195 167 395 370 O +ATOM 1909 H LEU A 126 2.919 -0.081 17.559 1.00 20.35 H +ATOM 1910 HA LEU A 126 3.380 -2.677 17.213 1.00 23.56 H +ATOM 1911 HB2 LEU A 126 5.126 -0.780 18.390 1.00 21.75 H +ATOM 1912 HB3 LEU A 126 5.568 -2.196 17.819 1.00 21.75 H +ATOM 1913 HG LEU A 126 4.734 -0.023 16.260 1.00 21.76 H +ATOM 1914 HD11 LEU A 126 7.011 0.053 15.517 1.00 23.25 H +ATOM 1915 HD12 LEU A 126 6.963 0.230 17.095 1.00 23.25 H +ATOM 1916 HD13 LEU A 126 7.352 -1.176 16.465 1.00 23.25 H +ATOM 1917 HD21 LEU A 126 5.330 -1.226 14.362 1.00 22.08 H +ATOM 1918 HD22 LEU A 126 5.529 -2.512 15.272 1.00 22.08 H +ATOM 1919 HD23 LEU A 126 4.087 -1.863 15.119 1.00 22.08 H +TER 1920 LEU A 126 +HETATM 1921 S SO4 A 301 -3.661 -4.767 4.414 0.66 18.07 S +ANISOU 1921 S SO4 A 301 2779 2374 1712 -317 -158 201 S +HETATM 1922 O1 SO4 A 301 -4.236 -5.589 3.413 0.42 17.10 O +ANISOU 1922 O1 SO4 A 301 2675 2359 1463 -473 24 98 O +HETATM 1923 O2 SO4 A 301 -2.923 -3.726 3.703 1.00 19.18 O +ANISOU 1923 O2 SO4 A 301 2799 2589 1898 -441 179 223 O +HETATM 1924 O3 SO4 A 301 -4.600 -4.204 5.296 0.76 18.96 O +ANISOU 1924 O3 SO4 A 301 2845 2529 1830 -316 71 307 O +HETATM 1925 O4 SO4 A 301 -2.823 -5.616 5.209 0.59 17.05 O +ANISOU 1925 O4 SO4 A 301 2781 2302 1394 -120 -384 315 O +HETATM 1926 C ACT A 302 9.411 5.049 -11.251 1.00 32.98 C +ANISOU 1926 C ACT A 302 4563 4005 3962 -398 1989 34 C +HETATM 1927 O ACT A 302 10.530 5.623 -11.248 1.00 34.05 O +ANISOU 1927 O ACT A 302 4761 4035 4140 -176 1721 -23 O +HETATM 1928 OXT ACT A 302 8.873 4.314 -10.364 0.96 32.75 O +ANISOU 1928 OXT ACT A 302 4450 4061 3933 -286 1975 -238 O +HETATM 1929 CH3 ACT A 302 8.578 5.333 -12.472 0.87 34.28 C +ANISOU 1929 CH3 ACT A 302 4734 4053 4238 -524 2243 127 C +HETATM 1930 H1 ACT A 302 9.037 5.002 -13.260 1.00 41.16 H +HETATM 1931 H2 ACT A 302 7.719 4.890 -12.387 1.00 41.16 H +HETATM 1932 H3 ACT A 302 8.442 6.290 -12.554 1.00 41.16 H +HETATM 1933 C1 GG2 A 303 8.532 2.564 9.251 1.00 12.78 C +ANISOU 1933 C1 GG2 A 303 2478 1487 891 -207 -203 37 C +HETATM 1934 C2 GG2 A 303 9.465 2.708 10.266 1.00 13.27 C +ANISOU 1934 C2 GG2 A 303 2519 1638 886 -124 134 84 C +HETATM 1935 C3 GG2 A 303 9.854 3.977 10.637 1.00 13.43 C +ANISOU 1935 C3 GG2 A 303 2518 1642 942 -88 218 18 C +HETATM 1936 O4 GG2 A 303 8.089 1.351 8.858 1.00 15.57 O +ANISOU 1936 O4 GG2 A 303 3024 1446 1445 -235 -263 85 O +HETATM 1937 N6 GG2 A 303 9.596 6.643 11.676 1.00 13.19 N +ANISOU 1937 N6 GG2 A 303 2221 1772 1019 -216 414 -217 N +HETATM 1938 C7 GG2 A 303 9.846 9.298 6.440 1.00 12.96 C +ANISOU 1938 C7 GG2 A 303 1941 2043 942 -192 12 -192 C +HETATM 1939 C8 GG2 A 303 10.078 7.757 8.212 1.00 11.99 C +ANISOU 1939 C8 GG2 A 303 2093 1545 916 9 262 -301 C +HETATM 1940 C10 GG2 A 303 9.766 7.938 11.854 1.00 13.15 C +ANISOU 1940 C10 GG2 A 303 2082 1780 1136 -155 86 -261 C +HETATM 1941 C11 GG2 A 303 9.724 8.587 13.202 1.00 14.54 C +ANISOU 1941 C11 GG2 A 303 2557 1752 1215 -267 -8 -347 C +HETATM 1942 C12 GG2 A 303 10.002 8.559 10.566 1.00 12.38 C +ANISOU 1942 C12 GG2 A 303 1851 1595 1259 -100 123 -52 C +HETATM 1943 C13 GG2 A 303 9.889 7.466 9.642 1.00 12.14 C +ANISOU 1943 C13 GG2 A 303 1975 1545 1092 98 84 -224 C +HETATM 1944 C14 GG2 A 303 10.796 9.312 4.230 1.00 13.66 C +ANISOU 1944 C14 GG2 A 303 2199 2333 659 4 -159 -127 C +HETATM 1945 C15 GG2 A 303 8.704 0.204 9.432 1.00 16.57 C +ANISOU 1945 C15 GG2 A 303 3246 1443 1607 -344 -475 453 C +HETATM 1946 C16 GG2 A 303 9.684 9.871 3.709 1.00 14.47 C +ANISOU 1946 C16 GG2 A 303 2355 2210 932 -6 -20 237 C +HETATM 1947 C19 GG2 A 303 8.743 9.547 1.616 1.00 18.23 C +ANISOU 1947 C19 GG2 A 303 3048 2440 1439 -811 -355 331 C +HETATM 1948 C20 GG2 A 303 10.546 11.173 1.874 1.00 17.39 C +ANISOU 1948 C20 GG2 A 303 2789 2564 1254 -624 208 292 C +HETATM 1949 C21 GG2 A 303 10.353 11.592 0.420 1.00 17.47 C +ANISOU 1949 C21 GG2 A 303 2702 2602 1334 -991 116 -28 C +HETATM 1950 C22 GG2 A 303 8.755 9.866 5.900 1.00 14.63 C +ANISOU 1950 C22 GG2 A 303 1985 2302 1270 -102 113 176 C +HETATM 1951 C24 GG2 A 303 9.448 10.066 8.773 1.00 12.78 C +ANISOU 1951 C24 GG2 A 303 2226 1573 1055 -107 260 -230 C +HETATM 1952 C4 GG2 A 303 9.405 5.112 9.970 1.00 11.43 C +ANISOU 1952 C4 GG2 A 303 1866 1611 866 -224 48 18 C +HETATM 1953 C5 GG2 A 303 8.488 4.893 8.945 1.00 12.10 C +ANISOU 1953 C5 GG2 A 303 1960 1653 984 -251 331 -115 C +HETATM 1954 C6 GG2 A 303 8.071 3.636 8.565 1.00 11.97 C +ANISOU 1954 C6 GG2 A 303 2123 1593 832 -61 135 -43 C +HETATM 1955 N1 GG2 A 303 9.713 6.362 10.356 1.00 12.15 N +ANISOU 1955 N1 GG2 A 303 2258 1592 765 -45 224 -92 N +HETATM 1956 N5 GG2 A 303 9.853 9.000 7.832 1.00 12.74 N +ANISOU 1956 N5 GG2 A 303 2170 1655 1017 -150 58 -121 N +HETATM 1957 C44 GG2 A 303 10.894 9.032 5.608 1.00 13.43 C +ANISOU 1957 C44 GG2 A 303 2038 2260 805 -42 -55 -110 C +HETATM 1958 N2 GG2 A 303 9.618 10.175 2.358 1.00 15.69 N +ANISOU 1958 N2 GG2 A 303 2687 2220 1053 -417 -253 -4 N +HETATM 1959 C18 GG2 A 303 8.664 10.150 4.538 1.00 15.79 C +ANISOU 1959 C18 GG2 A 303 2264 2312 1424 45 64 401 C +HETATM 1960 O3 GG2 A 303 10.359 6.870 7.520 1.00 12.56 O +ANISOU 1960 O3 GG2 A 303 2149 1586 1037 -306 359 -259 O +HETATM 1961 C25 GG2 A 303 10.142 10.358 -0.420 1.00 18.83 C +ANISOU 1961 C25 GG2 A 303 3021 2602 1530 -512 302 155 C +HETATM 1962 O2 GG2 A 303 7.909 8.820 2.039 1.00 20.82 O +ANISOU 1962 O2 GG2 A 303 3253 2707 1949 -911 -412 239 O +HETATM 1963 C23 GG2 A 303 8.894 9.738 0.116 1.00 20.24 C +ANISOU 1963 C23 GG2 A 303 3402 2534 1756 -651 -135 366 C +HETATM 1964 O1 GG2 A 303 10.143 9.708 13.396 1.00 15.65 O +ANISOU 1964 O1 GG2 A 303 2315 2076 1555 -121 200 -483 O +HETATM 1965 N3 GG2 A 303 9.303 7.829 14.165 1.00 14.95 N +ANISOU 1965 N3 GG2 A 303 2800 1787 1093 -130 276 -27 N +HETATM 1966 C17 GG2 A 303 10.212 9.957 10.102 1.00 13.20 C +ANISOU 1966 C17 GG2 A 303 2319 1598 1097 -110 288 -211 C +HETATM 1967 H2 GG2 A 303 9.822 1.961 10.689 1.00 15.95 H +HETATM 1968 H3 GG2 A 303 10.435 4.078 11.356 1.00 16.14 H +HETATM 1969 H14 GG2 A 303 11.510 9.108 3.670 1.00 16.42 H +HETATM 1970 H151 GG2 A 303 9.662 0.242 9.283 1.00 19.91 H +HETATM 1971 H152 GG2 A 303 8.344 -0.597 9.019 1.00 19.91 H +HETATM 1972 H153 GG2 A 303 8.526 0.184 10.385 1.00 19.91 H +HETATM 1973 H201 GG2 A 303 11.445 10.822 1.970 1.00 20.89 H +HETATM 1974 H202 GG2 A 303 10.458 11.963 2.430 1.00 20.89 H +HETATM 1975 H211 GG2 A 303 9.576 12.169 0.349 1.00 20.99 H +HETATM 1976 H212 GG2 A 303 11.142 12.063 0.111 1.00 20.99 H +HETATM 1977 H22 GG2 A 303 8.037 10.077 6.452 1.00 17.57 H +HETATM 1978 H241 GG2 A 303 9.671 10.920 8.370 1.00 15.35 H +HETATM 1979 H242 GG2 A 303 8.503 9.954 8.962 1.00 15.35 H +HETATM 1980 H5 GG2 A 303 8.141 5.630 8.496 1.00 14.54 H +HETATM 1981 H6 GG2 A 303 7.485 3.526 7.852 1.00 14.39 H +HETATM 1982 H44 GG2 A 303 11.676 8.664 5.951 1.00 16.14 H +HETATM 1983 H18 GG2 A 303 7.889 10.537 4.200 1.00 18.97 H +HETATM 1984 H251 GG2 A 303 10.892 9.750 -0.324 1.00 22.61 H +HETATM 1985 H252 GG2 A 303 10.028 10.598 -1.353 1.00 22.61 H +HETATM 1986 H231 GG2 A 303 8.812 8.862 -0.293 1.00 24.32 H +HETATM 1987 H232 GG2 A 303 8.152 10.290 -0.177 1.00 24.32 H +HETATM 1988 HN31 GG2 A 303 9.262 8.183 15.110 1.00 17.96 H +HETATM 1989 HN32 GG2 A 303 8.995 6.897 13.961 1.00 17.96 H +HETATM 1990 H171 GG2 A 303 11.157 10.129 9.964 1.00 15.86 H +HETATM 1991 H172 GG2 A 303 9.855 10.585 10.749 1.00 15.86 H +HETATM 1992 C ACT A 304 15.886 11.412 -19.484 1.00 27.08 C +ANISOU 1992 C ACT A 304 3320 4424 2547 223 -555 -556 C +HETATM 1993 O ACT A 304 15.251 11.309 -20.556 0.69 29.20 O +ANISOU 1993 O ACT A 304 3796 4508 2789 273 -192 -332 O +HETATM 1994 OXT ACT A 304 17.080 11.056 -19.384 0.99 30.31 O +ANISOU 1994 OXT ACT A 304 4356 4382 2777 -102 -563 -416 O +HETATM 1995 CH3 ACT A 304 15.200 12.005 -18.288 0.92 28.72 C +ANISOU 1995 CH3 ACT A 304 3581 4499 2831 271 -355 -705 C +HETATM 1996 H1 ACT A 304 15.888 12.600 -17.747 1.00 34.48 H +HETATM 1997 H2 ACT A 304 14.389 12.605 -18.608 1.00 34.48 H +HETATM 1998 H3 ACT A 304 14.840 11.227 -17.667 1.00 34.48 H +HETATM 1999 O HOH A 401 5.713 6.388 -11.602 0.75 26.73 O +HETATM 2000 O HOH A 402 25.433 6.842 -1.992 1.00 23.00 O +HETATM 2001 O HOH A 403 10.889 26.878 -17.609 1.00 39.52 O +HETATM 2002 O HOH A 404 16.392 21.784 -12.381 0.62 22.90 O +HETATM 2003 O HOH A 405 3.464 21.088 -0.987 0.78 29.43 O +HETATM 2004 O HOH A 406 20.272 3.055 -4.081 0.81 26.37 O +HETATM 2005 O HOH A 407 -4.863 5.958 9.539 1.00 33.51 O +HETATM 2006 O HOH A 408 5.399 9.044 2.416 0.67 20.88 O +HETATM 2007 O HOH A 409 -4.264 -10.406 14.741 0.66 21.09 O +HETATM 2008 O HOH A 410 31.942 25.012 -7.765 0.92 19.68 O +HETATM 2009 O HOH A 411 9.750 15.841 -15.686 0.83 25.26 O +HETATM 2010 O HOH A 412 11.689 14.084 -15.132 0.90 29.35 O +HETATM 2011 O HOH A 413 25.204 26.145 -0.422 1.00 28.29 O +HETATM 2012 O HOH A 414 5.573 -13.103 6.749 1.00 20.81 O +HETATM 2013 O HOH A 415 23.593 7.166 -4.129 0.86 17.07 O +HETATM 2014 O HOH A 416 1.748 14.711 8.661 0.92 26.95 O +HETATM 2015 O HOH A 417 2.829 22.031 -9.780 1.00 19.66 O +HETATM 2016 O HOH A 418 -2.972 -1.059 3.852 0.96 18.25 O +HETATM 2017 O HOH A 419 28.646 18.735 -3.224 0.72 17.27 O +HETATM 2018 O HOH A 420 20.557 6.613 7.880 0.62 16.70 O +HETATM 2019 O HOH A 421 17.473 -5.404 9.316 1.00 30.97 O +HETATM 2020 O HOH A 422 15.877 23.104 -19.309 0.80 31.57 O +HETATM 2021 O HOH A 423 21.655 13.661 -19.370 1.00 22.57 O +HETATM 2022 O HOH A 424 6.968 10.634 11.893 0.75 15.96 O +HETATM 2023 O HOH A 425 27.593 20.369 2.305 0.82 21.68 O +HETATM 2024 O HOH A 426 8.552 -8.484 18.698 1.00 29.78 O +HETATM 2025 O HOH A 427 10.497 18.183 -17.051 1.00 24.62 O +HETATM 2026 O HOH A 428 -4.391 6.523 6.909 1.00 25.01 O +HETATM 2027 O HOH A 429 -1.755 3.773 15.286 0.99 21.59 O +HETATM 2028 O HOH A 430 23.680 9.016 4.429 0.86 19.28 O +HETATM 2029 O HOH A 431 -1.016 -10.157 5.835 1.00 25.99 O +HETATM 2030 O HOH A 432 8.494 3.664 -6.552 1.00 23.09 O +HETATM 2031 O HOH A 433 17.129 8.333 -19.012 1.00 32.95 O +HETATM 2032 O HOH A 434 -5.842 -3.926 9.829 1.00 27.98 O +HETATM 2033 O HOH A 435 9.832 8.380 -12.028 1.00 20.00 O +HETATM 2034 O HOH A 436 10.169 20.602 3.450 1.00 34.52 O +HETATM 2035 O HOH A 437 13.448 12.610 1.983 1.00 13.59 O +HETATM 2036 O HOH A 438 4.456 -2.677 1.973 1.00 23.21 O +HETATM 2037 O HOH A 439 21.488 2.114 0.273 0.91 20.25 O +HETATM 2038 O HOH A 440 -5.354 0.530 4.158 1.00 24.60 O +HETATM 2039 O HOH A 441 15.887 9.439 -12.548 1.00 28.39 O +HETATM 2040 O HOH A 442 23.909 7.653 7.449 1.00 31.49 O +HETATM 2041 O HOH A 443 19.237 21.890 -12.780 0.77 24.98 O +HETATM 2042 O HOH A 444 10.652 12.399 12.973 1.00 17.37 O +HETATM 2043 O HOH A 445 19.421 3.439 11.660 1.00 17.73 O +HETATM 2044 O HOH A 446 1.678 -1.073 -0.090 0.90 27.64 O +HETATM 2045 O HOH A 447 14.632 23.650 3.286 1.00 25.37 O +HETATM 2046 O HOH A 448 5.277 4.100 -8.348 0.93 24.56 O +HETATM 2047 O HOH A 449 7.889 -8.022 2.119 1.00 41.24 O +HETATM 2048 O HOH A 450 23.658 28.869 -9.452 0.97 20.77 O +HETATM 2049 O HOH A 451 5.897 8.903 -12.152 0.97 27.42 O +HETATM 2050 O HOH A 452 15.333 -1.981 10.988 0.89 18.07 O +HETATM 2051 O HOH A 453 11.489 13.264 10.402 0.87 14.79 O +HETATM 2052 O HOH A 454 2.477 -6.377 2.075 0.93 18.76 O +HETATM 2053 O HOH A 455 8.569 -12.559 16.033 1.00 21.87 O +HETATM 2054 O HOH A 456 3.666 7.673 17.547 1.00 25.40 O +HETATM 2055 O HOH A 457 23.040 13.241 6.340 1.00 22.08 O +HETATM 2056 O HOH A 458 6.382 18.021 4.344 0.90 20.42 O +HETATM 2057 O HOH A 459 10.681 -13.315 13.870 1.00 22.63 O +HETATM 2058 O HOH A 460 0.094 15.781 2.791 1.00 18.21 O +HETATM 2059 O HOH A 461 -5.540 2.228 8.376 1.00 27.75 O +HETATM 2060 O HOH A 462 -6.549 -14.328 10.927 1.00 25.05 O +HETATM 2061 O HOH A 463 -4.820 2.105 12.781 1.00 22.27 O +HETATM 2062 O HOH A 464 -3.123 11.812 10.570 1.00 22.44 O +HETATM 2063 O HOH A 465 -1.220 4.874 1.486 1.00 18.58 O +HETATM 2064 O HOH A 466 8.706 16.522 7.961 0.63 18.42 O +HETATM 2065 O HOH A 467 -3.085 -6.588 7.841 1.00 17.33 O +HETATM 2066 O HOH A 468 27.307 24.766 -7.007 1.00 14.09 O +HETATM 2067 O HOH A 469 8.847 30.331 -14.070 1.00 33.62 O +HETATM 2068 O HOH A 470 15.986 -1.692 -1.185 1.00 29.57 O +HETATM 2069 O HOH A 471 22.359 9.771 10.317 0.85 19.05 O +HETATM 2070 O HOH A 472 -2.846 6.114 3.310 1.00 22.68 O +HETATM 2071 O HOH A 473 -0.788 -7.452 3.524 1.00 25.37 O +HETATM 2072 O HOH A 474 21.719 23.584 1.978 1.00 20.77 O +HETATM 2073 O HOH A 475 19.630 25.700 -8.096 0.76 24.90 O +HETATM 2074 O HOH A 476 4.311 -6.568 15.866 1.00 21.52 O +HETATM 2075 O HOH A 477 10.477 2.334 2.509 1.00 15.51 O +HETATM 2076 O HOH A 478 3.639 17.930 -9.383 1.00 16.79 O +HETATM 2077 O HOH A 479 14.609 -6.518 2.890 0.60 16.56 O +HETATM 2078 O HOH A 480 5.727 -5.120 18.014 0.70 19.07 O +HETATM 2079 O HOH A 481 6.218 -4.318 0.701 0.68 20.27 O +HETATM 2080 O HOH A 482 11.406 14.455 2.606 1.00 18.30 O +HETATM 2081 O HOH A 483 16.959 4.842 -4.671 1.00 29.03 O +HETATM 2082 O HOH A 484 -3.663 4.493 13.097 1.00 22.03 O +HETATM 2083 O HOH A 485 15.140 19.270 8.558 1.00 15.04 O +HETATM 2084 O HOH A 486 22.972 7.971 1.863 0.77 14.93 O +HETATM 2085 O HOH A 487 13.263 16.509 -17.242 1.00 26.53 O +HETATM 2086 O HOH A 488 8.865 24.141 -4.752 0.80 23.29 O +HETATM 2087 O HOH A 489 10.751 -10.203 18.741 1.00 31.42 O +HETATM 2088 O HOH A 490 18.619 10.930 -21.842 1.00 38.18 O +HETATM 2089 O HOH A 491 22.559 5.392 3.021 1.00 31.05 O +HETATM 2090 O HOH A 492 10.962 26.681 2.008 1.00 49.78 O +HETATM 2091 O HOH A 493 3.145 19.664 -7.279 1.00 16.34 O +HETATM 2092 O HOH A 494 29.468 18.670 1.160 0.91 32.34 O +HETATM 2093 O HOH A 495 -2.783 8.574 7.718 1.00 19.07 O +HETATM 2094 O HOH A 496 6.586 1.795 19.488 0.80 24.97 O +HETATM 2095 O HOH A 497 18.008 19.852 7.490 1.00 18.19 O +HETATM 2096 O HOH A 498 10.396 18.702 7.192 0.66 25.00 O +HETATM 2097 O HOH A 499 -6.681 4.177 4.991 1.00 36.93 O +HETATM 2098 O HOH A 500 11.795 16.699 4.193 0.76 21.54 O +HETATM 2099 O HOH A 501 -0.746 -10.657 10.318 0.81 19.44 O +HETATM 2100 O HOH A 502 -3.956 13.715 -1.586 1.00 26.68 O +HETATM 2101 O HOH A 503 22.450 25.987 0.619 1.00 27.50 O +HETATM 2102 O HOH A 504 20.119 8.484 11.574 0.76 22.71 O +HETATM 2103 O HOH A 505 -3.401 -5.663 15.031 1.00 22.61 O +HETATM 2104 O HOH A 506 0.582 12.857 -2.384 1.00 23.35 O +HETATM 2105 O HOH A 507 21.518 2.433 7.729 1.00 37.23 O +HETATM 2106 O HOH A 508 17.166 -4.274 16.134 0.76 29.02 O +HETATM 2107 O HOH A 509 8.663 8.569 17.062 0.82 20.79 O +HETATM 2108 O HOH A 510 20.623 16.694 -20.277 1.00 44.14 O +HETATM 2109 O HOH A 511 20.932 1.550 10.369 1.00 42.99 O +HETATM 2110 O HOH A 512 -1.111 9.718 5.698 1.00 16.94 O +HETATM 2111 O HOH A 513 8.963 -5.296 20.136 1.00 23.67 O +HETATM 2112 O HOH A 514 14.617 -4.278 9.699 0.90 20.02 O +HETATM 2113 O HOH A 515 30.931 15.026 1.954 1.00 29.05 O +HETATM 2114 O HOH A 516 22.216 4.786 -4.590 0.83 25.20 O +HETATM 2115 O HOH A 517 8.490 0.598 1.127 1.00 33.90 O +HETATM 2116 O HOH A 518 9.990 16.291 11.225 0.81 27.44 O +HETATM 2117 O HOH A 519 0.738 -14.228 8.346 1.00 32.55 O +HETATM 2118 O HOH A 520 2.935 13.981 11.365 1.00 39.30 O +HETATM 2119 O HOH A 521 14.709 3.157 -8.334 1.00 45.21 O +HETATM 2120 O HOH A 522 11.993 8.905 -13.724 1.00 25.97 O +HETATM 2121 O HOH A 523 -2.176 0.042 1.342 1.00 21.27 O +HETATM 2122 O HOH A 524 -0.679 14.656 5.232 1.00 22.50 O +HETATM 2123 O HOH A 525 5.639 24.763 -8.307 0.82 25.11 O +HETATM 2124 O HOH A 526 -0.318 8.591 15.679 1.00 40.69 O +HETATM 2125 O HOH A 527 6.325 16.732 6.753 0.53 16.36 O +HETATM 2126 O HOH A 528 21.894 -4.946 8.281 1.00 35.21 O +HETATM 2127 O HOH A 529 21.821 12.627 -8.315 1.00 49.78 O +HETATM 2128 O HOH A 530 11.498 18.209 9.738 1.00 24.22 O +HETATM 2129 O HOH A 531 -4.585 10.287 9.009 1.00 23.32 O +HETATM 2130 O HOH A 532 20.742 5.837 10.613 1.00 22.80 O +HETATM 2131 O HOH A 533 14.396 21.899 9.245 1.00 31.86 O +HETATM 2132 O HOH A 534 4.656 20.101 4.518 0.96 34.13 O +HETATM 2133 O HOH A 535 -4.787 0.547 10.416 1.00 24.63 O +HETATM 2134 O HOH A 536 22.151 1.805 -2.486 1.00 35.13 O +HETATM 2135 O HOH A 537 17.399 22.447 7.290 1.00 31.36 O +HETATM 2136 O HOH A 538 23.822 20.221 -18.284 1.00 39.04 O +HETATM 2137 O HOH A 539 -5.777 -7.582 7.652 0.95 34.53 O +HETATM 2138 O HOH A 540 24.118 11.426 10.205 0.75 29.05 O +HETATM 2139 O HOH A 541 4.382 16.413 8.792 0.79 27.11 O +HETATM 2140 O HOH A 542 19.862 3.347 14.348 1.00 18.53 O +HETATM 2141 O HOH A 543 -1.800 20.002 2.945 0.76 20.05 O +HETATM 2142 O HOH A 544 23.542 18.644 -13.619 1.00 39.20 O +HETATM 2143 O HOH A 545 -6.417 -1.590 10.831 1.00 29.73 O +HETATM 2144 O HOH A 546 -6.305 8.840 10.941 1.00 32.48 O +HETATM 2145 O HOH A 547 11.491 11.305 -15.667 1.00 32.08 O +HETATM 2146 O HOH A 548 -6.369 3.891 9.681 1.00 33.08 O +HETATM 2147 O HOH A 549 -2.626 2.640 0.776 1.00 20.45 O +HETATM 2148 O HOH A 550 -1.605 -8.991 8.209 1.00 19.48 O +HETATM 2149 O HOH A 551 23.586 5.617 9.901 1.00 41.25 O +HETATM 2150 O HOH A 552 -1.988 16.294 0.862 0.54 18.24 O +HETATM 2151 O HOH A 553 21.772 4.661 6.417 1.00 33.03 O +HETATM 2152 O HOH A 554 20.992 9.738 -8.185 1.00 41.05 O +HETATM 2153 O HOH A 555 32.232 18.820 0.730 0.59 21.49 O +HETATM 2154 O HOH A 556 -5.265 6.104 1.616 1.00 34.04 O +HETATM 2155 O HOH A 557 31.190 12.769 3.403 1.00 37.61 O +HETATM 2156 O HOH A 558 -2.194 12.229 5.500 1.00 21.82 O +HETATM 2157 O HOH A 559 -2.259 8.687 3.584 1.00 24.93 O +HETATM 2158 O HOH A 560 23.988 3.067 11.815 1.00 37.77 O +ENDMDL +MASTER 0 0 0 8 0 0 12 6 1167 1 0 20 +END diff --git a/examples/6w70_ligand.sdf b/examples/6w70_ligand.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0035ab93f1d318058861ab611bf4cdef418f12cf --- /dev/null +++ b/examples/6w70_ligand.sdf @@ -0,0 +1,170 @@ +GG2 + ModelServer 0.9.9 + + 59 63 0 0 0 0 0 0 0 0 0 + 8.5320 2.5640 9.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4650 2.7080 10.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8540 3.9770 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0890 1.3510 8.8580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5960 6.6430 11.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8460 9.2980 6.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0780 7.7570 8.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7660 7.9380 11.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7240 8.5870 13.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0020 8.5590 10.5660 C 0 0 0 0 0 0 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0 0 0 + 7.8890 10.5370 4.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8920 9.7500 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0280 10.5980 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8120 8.8620 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1520 10.2900 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2620 8.1830 15.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9950 6.8970 13.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1570 10.1290 9.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8550 10.5850 10.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 22 2 0 0 0 0 + 2 3 2 0 0 0 0 + 2 35 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 36 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 8 2 0 0 0 0 + 6 25 2 0 0 0 0 + 6 18 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 28 2 0 0 0 0 + 7 11 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 32 2 0 0 0 0 + 9 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 23 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 25 1 0 0 0 0 + 12 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 13 39 1 0 0 0 0 + 13 40 1 0 0 0 0 + 14 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 15 31 1 0 0 0 0 + 15 30 2 0 0 0 0 + 15 26 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 26 1 0 0 0 0 + 16 41 1 0 0 0 0 + 16 42 1 0 0 0 0 + 17 29 1 0 0 0 0 + 17 43 1 0 0 0 0 + 17 44 1 0 0 0 0 + 18 27 2 0 0 0 0 + 18 45 1 0 0 0 0 + 19 24 1 0 0 0 0 + 19 34 1 0 0 0 0 + 19 46 1 0 0 0 0 + 19 47 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 48 1 0 0 0 0 + 22 49 1 0 0 0 0 + 25 50 1 0 0 0 0 + 27 51 1 0 0 0 0 + 29 31 1 0 0 0 0 + 29 52 1 0 0 0 0 + 29 53 1 0 0 0 0 + 31 54 1 0 0 0 0 + 31 55 1 0 0 0 0 + 33 56 1 0 0 0 0 + 33 57 1 0 0 0 0 + 34 58 1 0 0 0 0 + 34 59 1 0 0 0 0 +M END +> +jhYbiAhZngEaKGexZ2WIZQ + +> +2022-10-10 01:28:25 + +> +0.9.9 + +> +ligand + +> +pdb-bcif + +> +6w70 + +> +atom_site + +> +{"label_asym_id":"E","auth_seq_id":303} + +> +49 + +> +60 + +> +10 + +> +220 + +> +0 + +> +59 + +$$$$ diff --git a/inference.py b/inference.py new file mode 100644 index 0000000000000000000000000000000000000000..5191a9d652e147bb22ef791453544ab8e22b6cb9 --- /dev/null +++ b/inference.py @@ -0,0 +1,221 @@ +import copy +import os +import torch + +import time +from argparse import ArgumentParser, Namespace, FileType +from rdkit.Chem import RemoveHs +from functools import partial +import numpy as np +import pandas as pd +from rdkit import RDLogger +from rdkit.Chem import MolFromSmiles, AddHs +from torch_geometric.loader import DataLoader + +from datasets.process_mols import read_molecule, generate_conformer, write_mol_with_coords +from datasets.pdbbind import PDBBind +from utils.diffusion_utils import t_to_sigma as t_to_sigma_compl, get_t_schedule +from utils.sampling import randomize_position, sampling +from utils.utils import get_model +from utils.visualise import PDBFile +from tqdm import tqdm + +RDLogger.DisableLog('rdApp.*') +import yaml +parser = ArgumentParser() +parser.add_argument('--config', type=FileType(mode='r'), default=None) +parser.add_argument('--protein_ligand_csv', type=str, default=None, help='Path to a .csv file specifying the input as described in the README. If this is not None, it will be used instead of the --protein_path and --ligand parameters') +parser.add_argument('--protein_path', type=str, default='data/dummy_data/1a0q_protein.pdb', help='Path to the protein .pdb file') +parser.add_argument('--ligand', type=str, default='COc(cc1)ccc1C#N', help='Either a SMILES string or the path to a molecule file that rdkit can read') +parser.add_argument('--out_dir', type=str, default='results/user_inference', help='Directory where the outputs will be written to') +parser.add_argument('--esm_embeddings_path', type=str, default='data/esm2_output', help='If this is set then the LM embeddings at that path will be used for the receptor features') +parser.add_argument('--save_visualisation', action='store_true', default=False, help='Save a pdb file with all of the steps of the reverse diffusion') +parser.add_argument('--samples_per_complex', type=int, default=10, help='Number of samples to generate') + +parser.add_argument('--model_dir', type=str, default='workdir/paper_score_model', help='Path to folder with trained score model and hyperparameters') +parser.add_argument('--ckpt', type=str, default='best_ema_inference_epoch_model.pt', help='Checkpoint to use for the score model') +parser.add_argument('--confidence_model_dir', type=str, default='workdir/paper_confidence_model', help='Path to folder with trained confidence model and hyperparameters') +parser.add_argument('--confidence_ckpt', type=str, default='best_model_epoch75.pt', help='Checkpoint to use for the confidence model') + +parser.add_argument('--batch_size', type=int, default=32, help='') +parser.add_argument('--cache_path', type=str, default='data/cache', help='Folder from where to load/restore cached dataset') +parser.add_argument('--no_random', action='store_true', default=False, help='Use no randomness in reverse diffusion') +parser.add_argument('--no_final_step_noise', action='store_true', default=False, help='Use no noise in the final step of the reverse diffusion') +parser.add_argument('--ode', action='store_true', default=False, help='Use ODE formulation for inference') +parser.add_argument('--inference_steps', type=int, default=20, help='Number of denoising steps') +parser.add_argument('--num_workers', type=int, default=1, help='Number of workers for creating the dataset') +parser.add_argument('--sigma_schedule', type=str, default='expbeta', help='') +parser.add_argument('--actual_steps', type=int, default=None, help='Number of denoising steps that are actually performed') +parser.add_argument('--keep_local_structures', action='store_true', default=False, help='Keeps the local structure when specifying an input with 3D coordinates instead of generating them with RDKit') +args = parser.parse_args() +if args.config: + config_dict = yaml.load(args.config, Loader=yaml.FullLoader) + arg_dict = args.__dict__ + for key, value in config_dict.items(): + if isinstance(value, list): + for v in value: + arg_dict[key].append(v) + else: + arg_dict[key] = value + +os.makedirs(args.out_dir, exist_ok=True) + +with open(f'{args.model_dir}/model_parameters.yml') as f: + score_model_args = Namespace(**yaml.full_load(f)) + +if args.confidence_model_dir is not None: + with open(f'{args.confidence_model_dir}/model_parameters.yml') as f: + confidence_args = Namespace(**yaml.full_load(f)) + +device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') + +if args.protein_ligand_csv is not None: + df = pd.read_csv(args.protein_ligand_csv) + protein_path_list = df['protein_path'].tolist() + ligand_descriptions = df['ligand'].tolist() +else: + protein_path_list = [args.protein_path] + ligand_descriptions = [args.ligand] + + +test_dataset = PDBBind(transform=None, root='', protein_path_list=protein_path_list, ligand_descriptions=ligand_descriptions, + receptor_radius=score_model_args.receptor_radius, cache_path=args.cache_path, + remove_hs=score_model_args.remove_hs, max_lig_size=None, + c_alpha_max_neighbors=score_model_args.c_alpha_max_neighbors, matching=False, keep_original=False, + popsize=score_model_args.matching_popsize, maxiter=score_model_args.matching_maxiter, + all_atoms=score_model_args.all_atoms, atom_radius=score_model_args.atom_radius, + atom_max_neighbors=score_model_args.atom_max_neighbors, + esm_embeddings_path= args.esm_embeddings_path if score_model_args.esm_embeddings_path is not None else None, + require_ligand=True, num_workers=args.num_workers, keep_local_structures=args.keep_local_structures) +test_loader = DataLoader(dataset=test_dataset, batch_size=1, shuffle=False) + +if args.confidence_model_dir is not None: + if not (confidence_args.use_original_model_cache or confidence_args.transfer_weights): # if the confidence model uses the same type of data as the original model then we do not need this dataset and can just use the complexes + print('HAPPENING | confidence model uses different type of graphs than the score model. Loading (or creating if not existing) the data for the confidence model now.') + confidence_test_dataset = PDBBind(transform=None, root='', protein_path_list=protein_path_list, + ligand_descriptions=ligand_descriptions, receptor_radius=confidence_args.receptor_radius, + cache_path=args.cache_path, remove_hs=confidence_args.remove_hs, max_lig_size=None, + c_alpha_max_neighbors=confidence_args.c_alpha_max_neighbors, matching=False, keep_original=False, + popsize=confidence_args.matching_popsize, maxiter=confidence_args.matching_maxiter, + all_atoms=confidence_args.all_atoms, atom_radius=confidence_args.atom_radius, + atom_max_neighbors=confidence_args.atom_max_neighbors, + esm_embeddings_path=args.esm_embeddings_path if confidence_args.esm_embeddings_path is not None else None, + require_ligand=True, num_workers=args.num_workers) + confidence_complex_dict = {d.name: d for d in confidence_test_dataset} + +t_to_sigma = partial(t_to_sigma_compl, args=score_model_args) + +model = get_model(score_model_args, device, t_to_sigma=t_to_sigma, no_parallel=True) +state_dict = torch.load(f'{args.model_dir}/{args.ckpt}', map_location=torch.device('cpu')) +model.load_state_dict(state_dict, strict=True) +model = model.to(device) +model.eval() + +if args.confidence_model_dir is not None: + if confidence_args.transfer_weights: + with open(f'{confidence_args.original_model_dir}/model_parameters.yml') as f: + confidence_model_args = Namespace(**yaml.full_load(f)) + else: + confidence_model_args = confidence_args + confidence_model = get_model(confidence_model_args, device, t_to_sigma=t_to_sigma, no_parallel=True, confidence_mode=True) + state_dict = torch.load(f'{args.confidence_model_dir}/{args.confidence_ckpt}', map_location=torch.device('cpu')) + confidence_model.load_state_dict(state_dict, strict=True) + confidence_model = confidence_model.to(device) + confidence_model.eval() +else: + confidence_model = None + confidence_args = None + confidence_model_args = None + +tr_schedule = get_t_schedule(inference_steps=args.inference_steps) +rot_schedule = tr_schedule +tor_schedule = tr_schedule +print('common t schedule', tr_schedule) + +failures, skipped, confidences_list, names_list, run_times, min_self_distances_list = 0, 0, [], [], [], [] +N = args.samples_per_complex +print('Size of test dataset: ', len(test_dataset)) +for idx, orig_complex_graph in tqdm(enumerate(test_loader)): + if confidence_model is not None and not (confidence_args.use_original_model_cache or confidence_args.transfer_weights) and orig_complex_graph.name[0] not in confidence_complex_dict.keys(): + skipped += 1 + print(f"HAPPENING | The confidence dataset did not contain {orig_complex_graph.name[0]}. We are skipping this complex.") + continue + try: + data_list = [copy.deepcopy(orig_complex_graph) for _ in range(N)] + randomize_position(data_list, score_model_args.no_torsion, args.no_random,score_model_args.tr_sigma_max) + pdb = None + lig = orig_complex_graph.mol[0] + if args.save_visualisation: + visualization_list = [] + for graph in data_list: + pdb = PDBFile(lig) + pdb.add(lig, 0, 0) + pdb.add((orig_complex_graph['ligand'].pos + orig_complex_graph.original_center).detach().cpu(), 1, 0) + pdb.add((graph['ligand'].pos + graph.original_center).detach().cpu(), part=1, order=1) + visualization_list.append(pdb) + else: + visualization_list = None + + start_time = time.time() + if confidence_model is not None and not (confidence_args.use_original_model_cache or confidence_args.transfer_weights): + confidence_data_list = [copy.deepcopy(confidence_complex_dict[orig_complex_graph.name[0]]) for _ in range(N)] + else: + confidence_data_list = None + + data_list, confidence = sampling(data_list=data_list, model=model, + inference_steps=args.actual_steps if args.actual_steps is not None else args.inference_steps, + tr_schedule=tr_schedule, rot_schedule=rot_schedule, tor_schedule=tor_schedule, + device=device, t_to_sigma=t_to_sigma, model_args=score_model_args, no_random=args.no_random, + ode=args.ode, visualization_list=visualization_list, confidence_model=confidence_model, + confidence_data_list=confidence_data_list, confidence_model_args=confidence_model_args, + batch_size=args.batch_size, no_final_step_noise=args.no_final_step_noise) + ligand_pos = np.asarray([complex_graph['ligand'].pos.cpu().numpy() + orig_complex_graph.original_center.cpu().numpy() for complex_graph in data_list]) + run_times.append(time.time() - start_time) + + if confidence is not None and isinstance(confidence_args.rmsd_classification_cutoff, list): + confidence = confidence[:,0] + if confidence is not None: + confidence = confidence.cpu().numpy() + re_order = np.argsort(confidence)[::-1] + confidence = confidence[re_order] + confidences_list.append(confidence) + ligand_pos = ligand_pos[re_order] + write_dir = f'{args.out_dir}/index{idx}_{data_list[0]["name"][0].replace("/","-")}' + os.makedirs(write_dir, exist_ok=True) + for rank, pos in enumerate(ligand_pos): + mol_pred = copy.deepcopy(lig) + if score_model_args.remove_hs: mol_pred = RemoveHs(mol_pred) + if rank == 0: write_mol_with_coords(mol_pred, pos, os.path.join(write_dir, f'rank{rank+1}.sdf')) + write_mol_with_coords(mol_pred, pos, os.path.join(write_dir, f'rank{rank+1}_confidence{confidence[rank]:.2f}.sdf')) + self_distances = np.linalg.norm(ligand_pos[:, :, None, :] - ligand_pos[:, None, :, :], axis=-1) + self_distances = np.where(np.eye(self_distances.shape[2]), np.inf, self_distances) + min_self_distances_list.append(np.min(self_distances, axis=(1, 2))) + + if args.save_visualisation: + if confidence is not None: + for rank, batch_idx in enumerate(re_order): + visualization_list[batch_idx].write(os.path.join(write_dir, f'rank{rank+1}_reverseprocess.pdb')) + else: + for rank, batch_idx in enumerate(ligand_pos): + visualization_list[batch_idx].write(os.path.join(write_dir, f'rank{rank+1}_reverseprocess.pdb')) + names_list.append(orig_complex_graph.name[0]) + except Exception as e: + print("Failed on", orig_complex_graph["name"], e) + failures += 1 + raise e + +print(f'Failed for {failures} complexes') +print(f'Skipped {skipped} complexes') + +min_self_distances = np.array(min_self_distances_list) +confidences = np.array(confidences_list) +names = np.array(names_list) +run_times = np.array(run_times) +np.save(f'{args.out_dir}/min_self_distances.npy', min_self_distances) +np.save(f'{args.out_dir}/confidences.npy', confidences) +np.save(f'{args.out_dir}/run_times.npy', run_times) +np.save(f'{args.out_dir}/complex_names.npy', np.array(names)) + +print(f'Results are in {args.out_dir}') + + diff --git a/models/all_atom_score_model.py b/models/all_atom_score_model.py new file mode 100644 index 0000000000000000000000000000000000000000..6c08aefdb972589303525275a948a8b21da1d346 --- /dev/null +++ b/models/all_atom_score_model.py @@ -0,0 +1,415 @@ +from e3nn import o3 +import torch +from torch import nn +from torch.nn import functional as F +from torch_cluster import radius, radius_graph +from torch_scatter import scatter_mean +import numpy as np + +from models.score_model import AtomEncoder, TensorProductConvLayer, GaussianSmearing +from utils import so3, torus +from datasets.process_mols import lig_feature_dims, rec_residue_feature_dims, rec_atom_feature_dims + + +class TensorProductScoreModel(torch.nn.Module): + def __init__(self, t_to_sigma, device, timestep_emb_func, in_lig_edge_features=4, sigma_embed_dim=32, sh_lmax=2, + ns=16, nv=4, num_conv_layers=2, lig_max_radius=5, rec_max_radius=30, cross_max_distance=250, + center_max_distance=30, distance_embed_dim=32, cross_distance_embed_dim=32, no_torsion=False, + scale_by_sigma=True, use_second_order_repr=False, batch_norm=True, + dynamic_max_cross=False, dropout=0.0, lm_embedding_type=False, confidence_mode=False, + confidence_dropout=0, confidence_no_batchnorm=False, num_confidence_outputs=1): + super(TensorProductScoreModel, self).__init__() + self.t_to_sigma = t_to_sigma + self.in_lig_edge_features = in_lig_edge_features + self.sigma_embed_dim = sigma_embed_dim + self.lig_max_radius = lig_max_radius + self.rec_max_radius = rec_max_radius + self.cross_max_distance = cross_max_distance + self.dynamic_max_cross = dynamic_max_cross + self.center_max_distance = center_max_distance + self.distance_embed_dim = distance_embed_dim + self.cross_distance_embed_dim = cross_distance_embed_dim + self.sh_irreps = o3.Irreps.spherical_harmonics(lmax=sh_lmax) + self.ns, self.nv = ns, nv + self.scale_by_sigma = scale_by_sigma + self.device = device + self.no_torsion = no_torsion + self.num_conv_layers = num_conv_layers + self.timestep_emb_func = timestep_emb_func + self.confidence_mode = confidence_mode + self.num_conv_layers = num_conv_layers + + # embedding layers + self.lig_node_embedding = AtomEncoder(emb_dim=ns, feature_dims=lig_feature_dims, sigma_embed_dim=sigma_embed_dim) + self.lig_edge_embedding = nn.Sequential(nn.Linear(in_lig_edge_features + sigma_embed_dim + distance_embed_dim, ns),nn.ReLU(),nn.Dropout(dropout),nn.Linear(ns, ns)) + + self.rec_node_embedding = AtomEncoder(emb_dim=ns, feature_dims=rec_residue_feature_dims, sigma_embed_dim=sigma_embed_dim, lm_embedding_type=lm_embedding_type) + self.rec_edge_embedding = nn.Sequential(nn.Linear(sigma_embed_dim + distance_embed_dim, ns), nn.ReLU(), nn.Dropout(dropout),nn.Linear(ns, ns)) + + self.atom_node_embedding = AtomEncoder(emb_dim=ns, feature_dims=rec_atom_feature_dims, sigma_embed_dim=sigma_embed_dim) + self.atom_edge_embedding = nn.Sequential(nn.Linear(sigma_embed_dim + distance_embed_dim, ns), nn.ReLU(), nn.Dropout(dropout),nn.Linear(ns, ns)) + + self.lr_edge_embedding = nn.Sequential(nn.Linear(sigma_embed_dim + cross_distance_embed_dim, ns), nn.ReLU(), nn.Dropout(dropout),nn.Linear(ns, ns)) + self.ar_edge_embedding = nn.Sequential(nn.Linear(sigma_embed_dim + distance_embed_dim, ns), nn.ReLU(), nn.Dropout(dropout),nn.Linear(ns, ns)) + self.la_edge_embedding = nn.Sequential(nn.Linear(sigma_embed_dim + cross_distance_embed_dim, ns), nn.ReLU(), nn.Dropout(dropout),nn.Linear(ns, ns)) + + self.lig_distance_expansion = GaussianSmearing(0.0, lig_max_radius, distance_embed_dim) + self.rec_distance_expansion = GaussianSmearing(0.0, rec_max_radius, distance_embed_dim) + self.cross_distance_expansion = GaussianSmearing(0.0, cross_max_distance, cross_distance_embed_dim) + + if use_second_order_repr: + irrep_seq = [ + f'{ns}x0e', + f'{ns}x0e + {nv}x1o + {nv}x2e', + f'{ns}x0e + {nv}x1o + {nv}x2e + {nv}x1e + {nv}x2o', + f'{ns}x0e + {nv}x1o + {nv}x2e + {nv}x1e + {nv}x2o + {ns}x0o' + ] + else: + irrep_seq = [ + f'{ns}x0e', + f'{ns}x0e + {nv}x1o', + f'{ns}x0e + {nv}x1o + {nv}x1e', + f'{ns}x0e + {nv}x1o + {nv}x1e + {ns}x0o' + ] + + # convolutional layers + conv_layers = [] + for i in range(num_conv_layers): + in_irreps = irrep_seq[min(i, len(irrep_seq) - 1)] + out_irreps = irrep_seq[min(i + 1, len(irrep_seq) - 1)] + parameters = { + 'in_irreps': in_irreps, + 'sh_irreps': self.sh_irreps, + 'out_irreps': out_irreps, + 'n_edge_features': 3 * ns, + 'residual': False, + 'batch_norm': batch_norm, + 'dropout': dropout + } + + for _ in range(9): # 3 intra & 6 inter per each layer + conv_layers.append(TensorProductConvLayer(**parameters)) + + self.conv_layers = nn.ModuleList(conv_layers) + + # confidence and affinity prediction layers + if self.confidence_mode: + output_confidence_dim = num_confidence_outputs + + self.confidence_predictor = nn.Sequential( + nn.Linear(2 * self.ns if num_conv_layers >= 3 else self.ns, ns), + nn.BatchNorm1d(ns) if not confidence_no_batchnorm else nn.Identity(), + nn.ReLU(), + nn.Dropout(confidence_dropout), + nn.Linear(ns, ns), + nn.BatchNorm1d(ns) if not confidence_no_batchnorm else nn.Identity(), + nn.ReLU(), + nn.Dropout(confidence_dropout), + nn.Linear(ns, output_confidence_dim) + ) + + else: + # convolution for translational and rotational scores + self.center_distance_expansion = GaussianSmearing(0.0, center_max_distance, distance_embed_dim) + self.center_edge_embedding = nn.Sequential( + nn.Linear(distance_embed_dim + sigma_embed_dim, ns), + nn.ReLU(), + nn.Dropout(dropout), + nn.Linear(ns, ns) + ) + + self.final_conv = TensorProductConvLayer( + in_irreps=self.conv_layers[-1].out_irreps, + sh_irreps=self.sh_irreps, + out_irreps=f'2x1o + 2x1e', + n_edge_features=2 * ns, + residual=False, + dropout=dropout, + batch_norm=batch_norm + ) + + self.tr_final_layer = nn.Sequential(nn.Linear(1 + sigma_embed_dim, ns), nn.Dropout(dropout), nn.ReLU(), nn.Linear(ns, 1)) + self.rot_final_layer = nn.Sequential(nn.Linear(1 + sigma_embed_dim, ns), nn.Dropout(dropout), nn.ReLU(), nn.Linear(ns, 1)) + + if not no_torsion: + # convolution for torsional score + self.final_edge_embedding = nn.Sequential( + nn.Linear(distance_embed_dim, ns), + nn.ReLU(), + nn.Dropout(dropout), + nn.Linear(ns, ns) + ) + self.final_tp_tor = o3.FullTensorProduct(self.sh_irreps, "2e") + self.tor_bond_conv = TensorProductConvLayer( + in_irreps=self.conv_layers[-1].out_irreps, + sh_irreps=self.final_tp_tor.irreps_out, + out_irreps=f'{ns}x0o + {ns}x0e', + n_edge_features=3 * ns, + residual=False, + dropout=dropout, + batch_norm=batch_norm + ) + self.tor_final_layer = nn.Sequential( + nn.Linear(2 * ns if not self.odd_parity else ns, ns, bias=False), + nn.Tanh(), + nn.Dropout(dropout), + nn.Linear(ns, 1, bias=False) + ) + + def forward(self, data): + if not self.confidence_mode: + tr_sigma, rot_sigma, tor_sigma = self.t_to_sigma(*[data.complex_t[noise_type] for noise_type in ['tr', 'rot', 'tor']]) + else: + tr_sigma, rot_sigma, tor_sigma = [data.complex_t[noise_type] for noise_type in ['tr', 'rot', 'tor']] + + # build ligand graph + lig_node_attr, lig_edge_index, lig_edge_attr, lig_edge_sh = self.build_lig_conv_graph(data) + lig_node_attr = self.lig_node_embedding(lig_node_attr) + lig_edge_attr = self.lig_edge_embedding(lig_edge_attr) + + # build receptor graph + rec_node_attr, rec_edge_index, rec_edge_attr, rec_edge_sh = self.build_rec_conv_graph(data) + rec_node_attr = self.rec_node_embedding(rec_node_attr) + rec_edge_attr = self.rec_edge_embedding(rec_edge_attr) + + # build atom graph + atom_node_attr, atom_edge_index, atom_edge_attr, atom_edge_sh = self.build_atom_conv_graph(data) + atom_node_attr = self.atom_node_embedding(atom_node_attr) + atom_edge_attr = self.atom_edge_embedding(atom_edge_attr) + + # build cross graph + cross_cutoff = (tr_sigma * 3 + 20).unsqueeze(1) if self.dynamic_max_cross else self.cross_max_distance + lr_edge_index, lr_edge_attr, lr_edge_sh, la_edge_index, la_edge_attr, \ + la_edge_sh, ar_edge_index, ar_edge_attr, ar_edge_sh = self.build_cross_conv_graph(data, cross_cutoff) + lr_edge_attr= self.lr_edge_embedding(lr_edge_attr) + la_edge_attr = self.la_edge_embedding(la_edge_attr) + ar_edge_attr = self.ar_edge_embedding(ar_edge_attr) + + for l in range(self.num_conv_layers): + # LIGAND updates + lig_edge_attr_ = torch.cat([lig_edge_attr, lig_node_attr[lig_edge_index[0], :self.ns], lig_node_attr[lig_edge_index[1], :self.ns]], -1) + lig_update = self.conv_layers[9*l](lig_node_attr, lig_edge_index, lig_edge_attr_, lig_edge_sh) + + lr_edge_attr_ = torch.cat([lr_edge_attr, lig_node_attr[lr_edge_index[0], :self.ns], rec_node_attr[lr_edge_index[1], :self.ns]], -1) + lr_update = self.conv_layers[9*l+1](rec_node_attr, lr_edge_index, lr_edge_attr_, lr_edge_sh, + out_nodes=lig_node_attr.shape[0]) + + la_edge_attr_ = torch.cat([la_edge_attr, lig_node_attr[la_edge_index[0], :self.ns], atom_node_attr[la_edge_index[1], :self.ns]], -1) + la_update = self.conv_layers[9*l+2](atom_node_attr, la_edge_index, la_edge_attr_, la_edge_sh, + out_nodes=lig_node_attr.shape[0]) + + if l != self.num_conv_layers-1: # last layer optimisation + + # ATOM UPDATES + atom_edge_attr_ = torch.cat([atom_edge_attr, atom_node_attr[atom_edge_index[0], :self.ns], atom_node_attr[atom_edge_index[1], :self.ns]], -1) + atom_update = self.conv_layers[9*l+3](atom_node_attr, atom_edge_index, atom_edge_attr_, atom_edge_sh) + + al_edge_attr_ = torch.cat([la_edge_attr, atom_node_attr[la_edge_index[1], :self.ns], lig_node_attr[la_edge_index[0], :self.ns]], -1) + al_update = self.conv_layers[9*l+4](lig_node_attr, torch.flip(la_edge_index, dims=[0]), al_edge_attr_, + la_edge_sh, out_nodes=atom_node_attr.shape[0]) + + ar_edge_attr_ = torch.cat([ar_edge_attr, atom_node_attr[ar_edge_index[0], :self.ns], rec_node_attr[ar_edge_index[1], :self.ns]],-1) + ar_update = self.conv_layers[9*l+5](rec_node_attr, ar_edge_index, ar_edge_attr_, ar_edge_sh, out_nodes=atom_node_attr.shape[0]) + + # RECEPTOR updates + rec_edge_attr_ = torch.cat([rec_edge_attr, rec_node_attr[rec_edge_index[0], :self.ns], rec_node_attr[rec_edge_index[1], :self.ns]], -1) + rec_update = self.conv_layers[9*l+6](rec_node_attr, rec_edge_index, rec_edge_attr_, rec_edge_sh) + + rl_edge_attr_ = torch.cat([lr_edge_attr, rec_node_attr[lr_edge_index[1], :self.ns], lig_node_attr[lr_edge_index[0], :self.ns]], -1) + rl_update = self.conv_layers[9*l+7](lig_node_attr, torch.flip(lr_edge_index, dims=[0]), rl_edge_attr_, + lr_edge_sh, out_nodes=rec_node_attr.shape[0]) + + ra_edge_attr_ = torch.cat([ar_edge_attr, rec_node_attr[ar_edge_index[1], :self.ns], atom_node_attr[ar_edge_index[0], :self.ns]], -1) + ra_update = self.conv_layers[9*l+8](atom_node_attr, torch.flip(ar_edge_index, dims=[0]), ra_edge_attr_, + ar_edge_sh, out_nodes=rec_node_attr.shape[0]) + + # padding original features and update features with residual updates + lig_node_attr = F.pad(lig_node_attr, (0, lig_update.shape[-1] - lig_node_attr.shape[-1])) + lig_node_attr = lig_node_attr + lig_update + la_update + lr_update + + if l != self.num_conv_layers - 1: # last layer optimisation + atom_node_attr = F.pad(atom_node_attr, (0, atom_update.shape[-1] - rec_node_attr.shape[-1])) + atom_node_attr = atom_node_attr + atom_update + al_update + ar_update + rec_node_attr = F.pad(rec_node_attr, (0, rec_update.shape[-1] - rec_node_attr.shape[-1])) + rec_node_attr = rec_node_attr + rec_update + ra_update + rl_update + + # confidence and affinity prediction + if self.confidence_mode: + scalar_lig_attr = torch.cat([lig_node_attr[:,:self.ns],lig_node_attr[:,-self.ns:]], dim=1) if self.num_conv_layers >= 3 else lig_node_attr[:,:self.ns] + confidence = self.confidence_predictor(scatter_mean(scalar_lig_attr, data['ligand'].batch, dim=0)).squeeze(dim=-1) + return confidence + + # compute translational and rotational score vectors + center_edge_index, center_edge_attr, center_edge_sh = self.build_center_conv_graph(data) + center_edge_attr = self.center_edge_embedding(center_edge_attr) + center_edge_attr = torch.cat([center_edge_attr, lig_node_attr[center_edge_index[0], :self.ns]], -1) + global_pred = self.final_conv(lig_node_attr, center_edge_index, center_edge_attr, center_edge_sh, out_nodes=data.num_graphs) + + tr_pred = global_pred[:, :3] + global_pred[:, 6:9] + rot_pred = global_pred[:, 3:6] + global_pred[:, 9:] + data.graph_sigma_emb = self.timestep_emb_func(data.complex_t['tr']) + + # adjust the magniture of the score vectors + tr_norm = torch.linalg.vector_norm(tr_pred, dim=1).unsqueeze(1) + tr_pred = tr_pred / tr_norm * self.tr_final_layer(torch.cat([tr_norm, data.graph_sigma_emb], dim=1)) + + rot_norm = torch.linalg.vector_norm(rot_pred, dim=1).unsqueeze(1) + rot_pred = rot_pred / rot_norm * self.rot_final_layer(torch.cat([rot_norm, data.graph_sigma_emb], dim=1)) + + if self.scale_by_sigma: + tr_pred = tr_pred / tr_sigma.unsqueeze(1) + rot_pred = rot_pred * so3.score_norm(rot_sigma.cpu()).unsqueeze(1).to(data['ligand'].x.device) + + if self.no_torsion or data['ligand'].edge_mask.sum() == 0: return tr_pred, rot_pred, torch.empty(0,device=self.device) + + # torsional components + tor_bonds, tor_edge_index, tor_edge_attr, tor_edge_sh = self.build_bond_conv_graph(data) + tor_bond_vec = data['ligand'].pos[tor_bonds[1]] - data['ligand'].pos[tor_bonds[0]] + tor_bond_attr = lig_node_attr[tor_bonds[0]] + lig_node_attr[tor_bonds[1]] + + tor_bonds_sh = o3.spherical_harmonics("2e", tor_bond_vec, normalize=True, normalization='component') + tor_edge_sh = self.final_tp_tor(tor_edge_sh, tor_bonds_sh[tor_edge_index[0]]) + + tor_edge_attr = torch.cat([tor_edge_attr, lig_node_attr[tor_edge_index[1], :self.ns], + tor_bond_attr[tor_edge_index[0], :self.ns]], -1) + tor_pred = self.tor_bond_conv(lig_node_attr, tor_edge_index, tor_edge_attr, tor_edge_sh, + out_nodes=data['ligand'].edge_mask.sum(), reduce='mean') + tor_pred = self.tor_final_layer(tor_pred).squeeze(1) + edge_sigma = tor_sigma[data['ligand'].batch][data['ligand', 'ligand'].edge_index[0]][data['ligand'].edge_mask] + + if self.scale_by_sigma: + tor_pred = tor_pred * torch.sqrt(torch.tensor(torus.score_norm(edge_sigma.cpu().numpy())).float() + .to(data['ligand'].x.device)) + return tr_pred, rot_pred, tor_pred + + def build_lig_conv_graph(self, data): + # build the graph between ligand atoms + data['ligand'].node_sigma_emb = self.timestep_emb_func(data['ligand'].node_t['tr']) + + radius_edges = radius_graph(data['ligand'].pos, self.lig_max_radius, data['ligand'].batch) + edge_index = torch.cat([data['ligand', 'ligand'].edge_index, radius_edges], 1).long() + edge_attr = torch.cat([ + data['ligand', 'ligand'].edge_attr, + torch.zeros(radius_edges.shape[-1], self.in_lig_edge_features, device=data['ligand'].x.device) + ], 0) + + edge_sigma_emb = data['ligand'].node_sigma_emb[edge_index[0].long()] + edge_attr = torch.cat([edge_attr, edge_sigma_emb], 1) + node_attr = torch.cat([data['ligand'].x, data['ligand'].node_sigma_emb], 1) + + src, dst = edge_index + edge_vec = data['ligand'].pos[dst.long()] - data['ligand'].pos[src.long()] + edge_length_emb = self.lig_distance_expansion(edge_vec.norm(dim=-1)) + + edge_attr = torch.cat([edge_attr, edge_length_emb], 1) + edge_sh = o3.spherical_harmonics(self.sh_irreps, edge_vec, normalize=True, normalization='component') + + return node_attr, edge_index, edge_attr, edge_sh + + def build_rec_conv_graph(self, data): + # build the graph between receptor residues + data['receptor'].node_sigma_emb = self.timestep_emb_func(data['receptor'].node_t['tr']) + node_attr = torch.cat([data['receptor'].x, data['receptor'].node_sigma_emb], 1) + + # this assumes the edges were already created in preprocessing since protein's structure is fixed + edge_index = data['receptor', 'receptor'].edge_index + src, dst = edge_index + edge_vec = data['receptor'].pos[dst.long()] - data['receptor'].pos[src.long()] + + edge_length_emb = self.rec_distance_expansion(edge_vec.norm(dim=-1)) + edge_sigma_emb = data['receptor'].node_sigma_emb[edge_index[0].long()] + edge_attr = torch.cat([edge_sigma_emb, edge_length_emb], 1) + edge_sh = o3.spherical_harmonics(self.sh_irreps, edge_vec, normalize=True, normalization='component') + + return node_attr, edge_index, edge_attr, edge_sh + + def build_atom_conv_graph(self, data): + # build the graph between receptor atoms + data['atom'].node_sigma_emb = self.timestep_emb_func(data['atom'].node_t['tr']) + node_attr = torch.cat([data['atom'].x, data['atom'].node_sigma_emb], 1) + + # this assumes the edges were already created in preprocessing since protein's structure is fixed + edge_index = data['atom', 'atom'].edge_index + src, dst = edge_index + edge_vec = data['atom'].pos[dst.long()] - data['atom'].pos[src.long()] + + edge_length_emb = self.lig_distance_expansion(edge_vec.norm(dim=-1)) + edge_sigma_emb = data['atom'].node_sigma_emb[edge_index[0].long()] + edge_attr = torch.cat([edge_sigma_emb, edge_length_emb], 1) + edge_sh = o3.spherical_harmonics(self.sh_irreps, edge_vec, normalize=True, normalization='component') + + return node_attr, edge_index, edge_attr, edge_sh + + def build_cross_conv_graph(self, data, lr_cross_distance_cutoff): + # build the cross edges between ligan atoms, receptor residues and receptor atoms + + # LIGAND to RECEPTOR + if torch.is_tensor(lr_cross_distance_cutoff): + # different cutoff for every graph + lr_edge_index = radius(data['receptor'].pos / lr_cross_distance_cutoff[data['receptor'].batch], + data['ligand'].pos / lr_cross_distance_cutoff[data['ligand'].batch], 1, + data['receptor'].batch, data['ligand'].batch, max_num_neighbors=10000) + else: + lr_edge_index = radius(data['receptor'].pos, data['ligand'].pos, lr_cross_distance_cutoff, + data['receptor'].batch, data['ligand'].batch, max_num_neighbors=10000) + + lr_edge_vec = data['receptor'].pos[lr_edge_index[1].long()] - data['ligand'].pos[lr_edge_index[0].long()] + lr_edge_length_emb = self.cross_distance_expansion(lr_edge_vec.norm(dim=-1)) + lr_edge_sigma_emb = data['ligand'].node_sigma_emb[lr_edge_index[0].long()] + lr_edge_attr = torch.cat([lr_edge_sigma_emb, lr_edge_length_emb], 1) + lr_edge_sh = o3.spherical_harmonics(self.sh_irreps, lr_edge_vec, normalize=True, normalization='component') + + cutoff_d = lr_cross_distance_cutoff[data['ligand'].batch[lr_edge_index[0]]].squeeze() \ + if torch.is_tensor(lr_cross_distance_cutoff) else lr_cross_distance_cutoff + + # LIGAND to ATOM + la_edge_index = radius(data['atom'].pos, data['ligand'].pos, self.lig_max_radius, + data['atom'].batch, data['ligand'].batch, max_num_neighbors=10000) + + la_edge_vec = data['atom'].pos[la_edge_index[1].long()] - data['ligand'].pos[la_edge_index[0].long()] + la_edge_length_emb = self.cross_distance_expansion(la_edge_vec.norm(dim=-1)) + la_edge_sigma_emb = data['ligand'].node_sigma_emb[la_edge_index[0].long()] + la_edge_attr = torch.cat([la_edge_sigma_emb, la_edge_length_emb], 1) + la_edge_sh = o3.spherical_harmonics(self.sh_irreps, la_edge_vec, normalize=True, normalization='component') + + # ATOM to RECEPTOR + ar_edge_index = data['atom', 'receptor'].edge_index + ar_edge_vec = data['receptor'].pos[ar_edge_index[1].long()] - data['atom'].pos[ar_edge_index[0].long()] + ar_edge_length_emb = self.rec_distance_expansion(ar_edge_vec.norm(dim=-1)) + ar_edge_sigma_emb = data['atom'].node_sigma_emb[ar_edge_index[0].long()] + ar_edge_attr = torch.cat([ar_edge_sigma_emb, ar_edge_length_emb], 1) + ar_edge_sh = o3.spherical_harmonics(self.sh_irreps, ar_edge_vec, normalize=True, normalization='component') + + return lr_edge_index, lr_edge_attr, lr_edge_sh, la_edge_index, la_edge_attr, \ + la_edge_sh, ar_edge_index, ar_edge_attr, ar_edge_sh + + def build_center_conv_graph(self, data): + # build the filter for the convolution of the center with the ligand atoms + # for translational and rotational score + edge_index = torch.cat([data['ligand'].batch.unsqueeze(0), torch.arange(len(data['ligand'].batch)).to(data['ligand'].x.device).unsqueeze(0)], dim=0) + + center_pos, count = torch.zeros((data.num_graphs, 3)).to(data['ligand'].x.device), torch.zeros((data.num_graphs, 3)).to(data['ligand'].x.device) + center_pos.index_add_(0, index=data['ligand'].batch, source=data['ligand'].pos) + center_pos = center_pos / torch.bincount(data['ligand'].batch).unsqueeze(1) + + edge_vec = data['ligand'].pos[edge_index[1]] - center_pos[edge_index[0]] + edge_attr = self.center_distance_expansion(edge_vec.norm(dim=-1)) + edge_sigma_emb = data['ligand'].node_sigma_emb[edge_index[1].long()] + edge_attr = torch.cat([edge_attr, edge_sigma_emb], 1) + edge_sh = o3.spherical_harmonics(self.sh_irreps, edge_vec, normalize=True, normalization='component') + return edge_index, edge_attr, edge_sh + + def build_bond_conv_graph(self, data): + # build graph for the pseudotorque layer + bonds = data['ligand', 'ligand'].edge_index[:, data['ligand'].edge_mask].long() + bond_pos = (data['ligand'].pos[bonds[0]] + data['ligand'].pos[bonds[1]]) / 2 + bond_batch = data['ligand'].batch[bonds[0]] + edge_index = radius(data['ligand'].pos, bond_pos, self.lig_max_radius, batch_x=data['ligand'].batch, batch_y=bond_batch) + + edge_vec = data['ligand'].pos[edge_index[1]] - bond_pos[edge_index[0]] + edge_attr = self.lig_distance_expansion(edge_vec.norm(dim=-1)) + + edge_attr = self.final_edge_embedding(edge_attr) + edge_sh = o3.spherical_harmonics(self.sh_irreps, edge_vec, normalize=True, normalization='component') + + return bonds, edge_index, edge_attr, edge_sh diff --git a/models/score_model.py b/models/score_model.py new file mode 100644 index 0000000000000000000000000000000000000000..60c64feabdb3d23096a61e4b5e77004b87d6febd --- /dev/null +++ b/models/score_model.py @@ -0,0 +1,442 @@ +import math + +from e3nn import o3 +import torch +from torch import nn +from torch.nn import functional as F +from torch_cluster import radius, radius_graph +from torch_scatter import scatter, scatter_mean +import numpy as np +from e3nn.nn import BatchNorm + +from utils import so3, torus +from datasets.process_mols import lig_feature_dims, rec_residue_feature_dims + + +class AtomEncoder(torch.nn.Module): + + def __init__(self, emb_dim, feature_dims, sigma_embed_dim, lm_embedding_type= None): + # first element of feature_dims tuple is a list with the lenght of each categorical feature and the second is the number of scalar features + super(AtomEncoder, self).__init__() + self.atom_embedding_list = torch.nn.ModuleList() + self.num_categorical_features = len(feature_dims[0]) + self.num_scalar_features = feature_dims[1] + sigma_embed_dim + self.lm_embedding_type = lm_embedding_type + for i, dim in enumerate(feature_dims[0]): + emb = torch.nn.Embedding(dim, emb_dim) + torch.nn.init.xavier_uniform_(emb.weight.data) + self.atom_embedding_list.append(emb) + + if self.num_scalar_features > 0: + self.linear = torch.nn.Linear(self.num_scalar_features, emb_dim) + if self.lm_embedding_type is not None: + if self.lm_embedding_type == 'esm': + self.lm_embedding_dim = 1280 + else: raise ValueError('LM Embedding type was not correctly determined. LM embedding type: ', self.lm_embedding_type) + self.lm_embedding_layer = torch.nn.Linear(self.lm_embedding_dim + emb_dim, emb_dim) + + def forward(self, x): + x_embedding = 0 + if self.lm_embedding_type is not None: + assert x.shape[1] == self.num_categorical_features + self.num_scalar_features + self.lm_embedding_dim + else: + assert x.shape[1] == self.num_categorical_features + self.num_scalar_features + for i in range(self.num_categorical_features): + x_embedding += self.atom_embedding_list[i](x[:, i].long()) + + if self.num_scalar_features > 0: + x_embedding += self.linear(x[:, self.num_categorical_features:self.num_categorical_features + self.num_scalar_features]) + if self.lm_embedding_type is not None: + x_embedding = self.lm_embedding_layer(torch.cat([x_embedding, x[:, -self.lm_embedding_dim:]], axis=1)) + return x_embedding + + +class TensorProductConvLayer(torch.nn.Module): + def __init__(self, in_irreps, sh_irreps, out_irreps, n_edge_features, residual=True, batch_norm=True, dropout=0.0, + hidden_features=None): + super(TensorProductConvLayer, self).__init__() + self.in_irreps = in_irreps + self.out_irreps = out_irreps + self.sh_irreps = sh_irreps + self.residual = residual + if hidden_features is None: + hidden_features = n_edge_features + + self.tp = tp = o3.FullyConnectedTensorProduct(in_irreps, sh_irreps, out_irreps, shared_weights=False) + + self.fc = nn.Sequential( + nn.Linear(n_edge_features, hidden_features), + nn.ReLU(), + nn.Dropout(dropout), + nn.Linear(hidden_features, tp.weight_numel) + ) + self.batch_norm = BatchNorm(out_irreps) if batch_norm else None + + def forward(self, node_attr, edge_index, edge_attr, edge_sh, out_nodes=None, reduce='mean'): + + edge_src, edge_dst = edge_index + tp = self.tp(node_attr[edge_dst], edge_sh, self.fc(edge_attr)) + + out_nodes = out_nodes or node_attr.shape[0] + out = scatter(tp, edge_src, dim=0, dim_size=out_nodes, reduce=reduce) + + if self.residual: + padded = F.pad(node_attr, (0, out.shape[-1] - node_attr.shape[-1])) + out = out + padded + + if self.batch_norm: + out = self.batch_norm(out) + return out + + +class TensorProductScoreModel(torch.nn.Module): + def __init__(self, t_to_sigma, device, timestep_emb_func, in_lig_edge_features=4, sigma_embed_dim=32, sh_lmax=2, + ns=16, nv=4, num_conv_layers=2, lig_max_radius=5, rec_max_radius=30, cross_max_distance=250, + center_max_distance=30, distance_embed_dim=32, cross_distance_embed_dim=32, no_torsion=False, + scale_by_sigma=True, use_second_order_repr=False, batch_norm=True, + dynamic_max_cross=False, dropout=0.0, lm_embedding_type=None, confidence_mode=False, + confidence_dropout=0, confidence_no_batchnorm=False, num_confidence_outputs=1): + super(TensorProductScoreModel, self).__init__() + self.t_to_sigma = t_to_sigma + self.in_lig_edge_features = in_lig_edge_features + self.sigma_embed_dim = sigma_embed_dim + self.lig_max_radius = lig_max_radius + self.rec_max_radius = rec_max_radius + self.cross_max_distance = cross_max_distance + self.dynamic_max_cross = dynamic_max_cross + self.center_max_distance = center_max_distance + self.distance_embed_dim = distance_embed_dim + self.cross_distance_embed_dim = cross_distance_embed_dim + self.sh_irreps = o3.Irreps.spherical_harmonics(lmax=sh_lmax) + self.ns, self.nv = ns, nv + self.scale_by_sigma = scale_by_sigma + self.device = device + self.no_torsion = no_torsion + self.timestep_emb_func = timestep_emb_func + self.confidence_mode = confidence_mode + self.num_conv_layers = num_conv_layers + + self.lig_node_embedding = AtomEncoder(emb_dim=ns, feature_dims=lig_feature_dims, sigma_embed_dim=sigma_embed_dim) + self.lig_edge_embedding = nn.Sequential(nn.Linear(in_lig_edge_features + sigma_embed_dim + distance_embed_dim, ns),nn.ReLU(), nn.Dropout(dropout),nn.Linear(ns, ns)) + + self.rec_node_embedding = AtomEncoder(emb_dim=ns, feature_dims=rec_residue_feature_dims, sigma_embed_dim=sigma_embed_dim, lm_embedding_type=lm_embedding_type) + self.rec_edge_embedding = nn.Sequential(nn.Linear(sigma_embed_dim + distance_embed_dim, ns), nn.ReLU(), nn.Dropout(dropout),nn.Linear(ns, ns)) + + self.cross_edge_embedding = nn.Sequential(nn.Linear(sigma_embed_dim + cross_distance_embed_dim, ns), nn.ReLU(), nn.Dropout(dropout),nn.Linear(ns, ns)) + + self.lig_distance_expansion = GaussianSmearing(0.0, lig_max_radius, distance_embed_dim) + self.rec_distance_expansion = GaussianSmearing(0.0, rec_max_radius, distance_embed_dim) + self.cross_distance_expansion = GaussianSmearing(0.0, cross_max_distance, cross_distance_embed_dim) + + if use_second_order_repr: + irrep_seq = [ + f'{ns}x0e', + f'{ns}x0e + {nv}x1o + {nv}x2e', + f'{ns}x0e + {nv}x1o + {nv}x2e + {nv}x1e + {nv}x2o', + f'{ns}x0e + {nv}x1o + {nv}x2e + {nv}x1e + {nv}x2o + {ns}x0o' + ] + else: + irrep_seq = [ + f'{ns}x0e', + f'{ns}x0e + {nv}x1o', + f'{ns}x0e + {nv}x1o + {nv}x1e', + f'{ns}x0e + {nv}x1o + {nv}x1e + {ns}x0o' + ] + + lig_conv_layers, rec_conv_layers, lig_to_rec_conv_layers, rec_to_lig_conv_layers = [], [], [], [] + for i in range(num_conv_layers): + in_irreps = irrep_seq[min(i, len(irrep_seq) - 1)] + out_irreps = irrep_seq[min(i + 1, len(irrep_seq) - 1)] + parameters = { + 'in_irreps': in_irreps, + 'sh_irreps': self.sh_irreps, + 'out_irreps': out_irreps, + 'n_edge_features': 3 * ns, + 'hidden_features': 3 * ns, + 'residual': False, + 'batch_norm': batch_norm, + 'dropout': dropout + } + + lig_layer = TensorProductConvLayer(**parameters) + lig_conv_layers.append(lig_layer) + rec_layer = TensorProductConvLayer(**parameters) + rec_conv_layers.append(rec_layer) + lig_to_rec_layer = TensorProductConvLayer(**parameters) + lig_to_rec_conv_layers.append(lig_to_rec_layer) + rec_to_lig_layer = TensorProductConvLayer(**parameters) + rec_to_lig_conv_layers.append(rec_to_lig_layer) + + self.lig_conv_layers = nn.ModuleList(lig_conv_layers) + self.rec_conv_layers = nn.ModuleList(rec_conv_layers) + self.lig_to_rec_conv_layers = nn.ModuleList(lig_to_rec_conv_layers) + self.rec_to_lig_conv_layers = nn.ModuleList(rec_to_lig_conv_layers) + + if self.confidence_mode: + self.confidence_predictor = nn.Sequential( + nn.Linear(2*self.ns if num_conv_layers >= 3 else self.ns,ns), + nn.BatchNorm1d(ns) if not confidence_no_batchnorm else nn.Identity(), + nn.ReLU(), + nn.Dropout(confidence_dropout), + nn.Linear(ns, ns), + nn.BatchNorm1d(ns) if not confidence_no_batchnorm else nn.Identity(), + nn.ReLU(), + nn.Dropout(confidence_dropout), + nn.Linear(ns, num_confidence_outputs) + ) + else: + # center of mass translation and rotation components + self.center_distance_expansion = GaussianSmearing(0.0, center_max_distance, distance_embed_dim) + self.center_edge_embedding = nn.Sequential( + nn.Linear(distance_embed_dim + sigma_embed_dim, ns), + nn.ReLU(), + nn.Dropout(dropout), + nn.Linear(ns, ns) + ) + + self.final_conv = TensorProductConvLayer( + in_irreps=self.lig_conv_layers[-1].out_irreps, + sh_irreps=self.sh_irreps, + out_irreps=f'2x1o + 2x1e', + n_edge_features=2 * ns, + residual=False, + dropout=dropout, + batch_norm=batch_norm + ) + self.tr_final_layer = nn.Sequential(nn.Linear(1 + sigma_embed_dim, ns),nn.Dropout(dropout), nn.ReLU(), nn.Linear(ns, 1)) + self.rot_final_layer = nn.Sequential(nn.Linear(1 + sigma_embed_dim, ns),nn.Dropout(dropout), nn.ReLU(), nn.Linear(ns, 1)) + + if not no_torsion: + # torsion angles components + self.final_edge_embedding = nn.Sequential( + nn.Linear(distance_embed_dim, ns), + nn.ReLU(), + nn.Dropout(dropout), + nn.Linear(ns, ns) + ) + self.final_tp_tor = o3.FullTensorProduct(self.sh_irreps, "2e") + self.tor_bond_conv = TensorProductConvLayer( + in_irreps=self.lig_conv_layers[-1].out_irreps, + sh_irreps=self.final_tp_tor.irreps_out, + out_irreps=f'{ns}x0o + {ns}x0e', + n_edge_features=3 * ns, + residual=False, + dropout=dropout, + batch_norm=batch_norm + ) + self.tor_final_layer = nn.Sequential( + nn.Linear(2 * ns, ns, bias=False), + nn.Tanh(), + nn.Dropout(dropout), + nn.Linear(ns, 1, bias=False) + ) + + def forward(self, data): + if not self.confidence_mode: + tr_sigma, rot_sigma, tor_sigma = self.t_to_sigma(*[data.complex_t[noise_type] for noise_type in ['tr', 'rot', 'tor']]) + else: + tr_sigma, rot_sigma, tor_sigma = [data.complex_t[noise_type] for noise_type in ['tr', 'rot', 'tor']] + + # build ligand graph + lig_node_attr, lig_edge_index, lig_edge_attr, lig_edge_sh = self.build_lig_conv_graph(data) + lig_src, lig_dst = lig_edge_index + lig_node_attr = self.lig_node_embedding(lig_node_attr) + lig_edge_attr = self.lig_edge_embedding(lig_edge_attr) + + # build receptor graph + rec_node_attr, rec_edge_index, rec_edge_attr, rec_edge_sh = self.build_rec_conv_graph(data) + rec_src, rec_dst = rec_edge_index + rec_node_attr = self.rec_node_embedding(rec_node_attr) + rec_edge_attr = self.rec_edge_embedding(rec_edge_attr) + + # build cross graph + if self.dynamic_max_cross: + cross_cutoff = (tr_sigma * 3 + 20).unsqueeze(1) + else: + cross_cutoff = self.cross_max_distance + cross_edge_index, cross_edge_attr, cross_edge_sh = self.build_cross_conv_graph(data, cross_cutoff) + cross_lig, cross_rec = cross_edge_index + cross_edge_attr = self.cross_edge_embedding(cross_edge_attr) + + for l in range(len(self.lig_conv_layers)): + # intra graph message passing + lig_edge_attr_ = torch.cat([lig_edge_attr, lig_node_attr[lig_src, :self.ns], lig_node_attr[lig_dst, :self.ns]], -1) + lig_intra_update = self.lig_conv_layers[l](lig_node_attr, lig_edge_index, lig_edge_attr_, lig_edge_sh) + + # inter graph message passing + rec_to_lig_edge_attr_ = torch.cat([cross_edge_attr, lig_node_attr[cross_lig, :self.ns], rec_node_attr[cross_rec, :self.ns]], -1) + lig_inter_update = self.rec_to_lig_conv_layers[l](rec_node_attr, cross_edge_index, rec_to_lig_edge_attr_, cross_edge_sh, + out_nodes=lig_node_attr.shape[0]) + + if l != len(self.lig_conv_layers) - 1: + rec_edge_attr_ = torch.cat([rec_edge_attr, rec_node_attr[rec_src, :self.ns], rec_node_attr[rec_dst, :self.ns]], -1) + rec_intra_update = self.rec_conv_layers[l](rec_node_attr, rec_edge_index, rec_edge_attr_, rec_edge_sh) + + lig_to_rec_edge_attr_ = torch.cat([cross_edge_attr, lig_node_attr[cross_lig, :self.ns], rec_node_attr[cross_rec, :self.ns]], -1) + rec_inter_update = self.lig_to_rec_conv_layers[l](lig_node_attr, torch.flip(cross_edge_index, dims=[0]), lig_to_rec_edge_attr_, + cross_edge_sh, out_nodes=rec_node_attr.shape[0]) + + # padding original features + lig_node_attr = F.pad(lig_node_attr, (0, lig_intra_update.shape[-1] - lig_node_attr.shape[-1])) + + # update features with residual updates + lig_node_attr = lig_node_attr + lig_intra_update + lig_inter_update + + if l != len(self.lig_conv_layers) - 1: + rec_node_attr = F.pad(rec_node_attr, (0, rec_intra_update.shape[-1] - rec_node_attr.shape[-1])) + rec_node_attr = rec_node_attr + rec_intra_update + rec_inter_update + + # compute confidence score + if self.confidence_mode: + scalar_lig_attr = torch.cat([lig_node_attr[:,:self.ns],lig_node_attr[:,-self.ns:] ], dim=1) if self.num_conv_layers >= 3 else lig_node_attr[:,:self.ns] + confidence = self.confidence_predictor(scatter_mean(scalar_lig_attr, data['ligand'].batch, dim=0)).squeeze(dim=-1) + return confidence + + # compute translational and rotational score vectors + center_edge_index, center_edge_attr, center_edge_sh = self.build_center_conv_graph(data) + center_edge_attr = self.center_edge_embedding(center_edge_attr) + center_edge_attr = torch.cat([center_edge_attr, lig_node_attr[center_edge_index[0], :self.ns]], -1) + global_pred = self.final_conv(lig_node_attr, center_edge_index, center_edge_attr, center_edge_sh, out_nodes=data.num_graphs) + + tr_pred = global_pred[:, :3] + global_pred[:, 6:9] + rot_pred = global_pred[:, 3:6] + global_pred[:, 9:] + data.graph_sigma_emb = self.timestep_emb_func(data.complex_t['tr']) + + # fix the magnitude of translational and rotational score vectors + tr_norm = torch.linalg.vector_norm(tr_pred, dim=1).unsqueeze(1) + tr_pred = tr_pred / tr_norm * self.tr_final_layer(torch.cat([tr_norm, data.graph_sigma_emb], dim=1)) + rot_norm = torch.linalg.vector_norm(rot_pred, dim=1).unsqueeze(1) + rot_pred = rot_pred / rot_norm * self.rot_final_layer(torch.cat([rot_norm, data.graph_sigma_emb], dim=1)) + + if self.scale_by_sigma: + tr_pred = tr_pred / tr_sigma.unsqueeze(1) + rot_pred = rot_pred * so3.score_norm(rot_sigma.cpu()).unsqueeze(1).to(data['ligand'].x.device) + + if self.no_torsion or data['ligand'].edge_mask.sum() == 0: return tr_pred, rot_pred, torch.empty(0, device=self.device) + + # torsional components + tor_bonds, tor_edge_index, tor_edge_attr, tor_edge_sh = self.build_bond_conv_graph(data) + tor_bond_vec = data['ligand'].pos[tor_bonds[1]] - data['ligand'].pos[tor_bonds[0]] + tor_bond_attr = lig_node_attr[tor_bonds[0]] + lig_node_attr[tor_bonds[1]] + + tor_bonds_sh = o3.spherical_harmonics("2e", tor_bond_vec, normalize=True, normalization='component') + tor_edge_sh = self.final_tp_tor(tor_edge_sh, tor_bonds_sh[tor_edge_index[0]]) + + tor_edge_attr = torch.cat([tor_edge_attr, lig_node_attr[tor_edge_index[1], :self.ns], + tor_bond_attr[tor_edge_index[0], :self.ns]], -1) + tor_pred = self.tor_bond_conv(lig_node_attr, tor_edge_index, tor_edge_attr, tor_edge_sh, + out_nodes=data['ligand'].edge_mask.sum(), reduce='mean') + tor_pred = self.tor_final_layer(tor_pred).squeeze(1) + edge_sigma = tor_sigma[data['ligand'].batch][data['ligand', 'ligand'].edge_index[0]][data['ligand'].edge_mask] + + if self.scale_by_sigma: + tor_pred = tor_pred * torch.sqrt(torch.tensor(torus.score_norm(edge_sigma.cpu().numpy())).float() + .to(data['ligand'].x.device)) + return tr_pred, rot_pred, tor_pred + + def build_lig_conv_graph(self, data): + # builds the ligand graph edges and initial node and edge features + data['ligand'].node_sigma_emb = self.timestep_emb_func(data['ligand'].node_t['tr']) + + # compute edges + radius_edges = radius_graph(data['ligand'].pos, self.lig_max_radius, data['ligand'].batch) + edge_index = torch.cat([data['ligand', 'ligand'].edge_index, radius_edges], 1).long() + edge_attr = torch.cat([ + data['ligand', 'ligand'].edge_attr, + torch.zeros(radius_edges.shape[-1], self.in_lig_edge_features, device=data['ligand'].x.device) + ], 0) + + # compute initial features + edge_sigma_emb = data['ligand'].node_sigma_emb[edge_index[0].long()] + edge_attr = torch.cat([edge_attr, edge_sigma_emb], 1) + node_attr = torch.cat([data['ligand'].x, data['ligand'].node_sigma_emb], 1) + + src, dst = edge_index + edge_vec = data['ligand'].pos[dst.long()] - data['ligand'].pos[src.long()] + edge_length_emb = self.lig_distance_expansion(edge_vec.norm(dim=-1)) + + edge_attr = torch.cat([edge_attr, edge_length_emb], 1) + edge_sh = o3.spherical_harmonics(self.sh_irreps, edge_vec, normalize=True, normalization='component') + + return node_attr, edge_index, edge_attr, edge_sh + + def build_rec_conv_graph(self, data): + # builds the receptor initial node and edge embeddings + data['receptor'].node_sigma_emb = self.timestep_emb_func(data['receptor'].node_t['tr']) # tr rot and tor noise is all the same + node_attr = torch.cat([data['receptor'].x, data['receptor'].node_sigma_emb], 1) + + # this assumes the edges were already created in preprocessing since protein's structure is fixed + edge_index = data['receptor', 'receptor'].edge_index + src, dst = edge_index + edge_vec = data['receptor'].pos[dst.long()] - data['receptor'].pos[src.long()] + + edge_length_emb = self.rec_distance_expansion(edge_vec.norm(dim=-1)) + edge_sigma_emb = data['receptor'].node_sigma_emb[edge_index[0].long()] + edge_attr = torch.cat([edge_sigma_emb, edge_length_emb], 1) + edge_sh = o3.spherical_harmonics(self.sh_irreps, edge_vec, normalize=True, normalization='component') + + return node_attr, edge_index, edge_attr, edge_sh + + def build_cross_conv_graph(self, data, cross_distance_cutoff): + # builds the cross edges between ligand and receptor + if torch.is_tensor(cross_distance_cutoff): + # different cutoff for every graph (depends on the diffusion time) + edge_index = radius(data['receptor'].pos / cross_distance_cutoff[data['receptor'].batch], + data['ligand'].pos / cross_distance_cutoff[data['ligand'].batch], 1, + data['receptor'].batch, data['ligand'].batch, max_num_neighbors=10000) + else: + edge_index = radius(data['receptor'].pos, data['ligand'].pos, cross_distance_cutoff, + data['receptor'].batch, data['ligand'].batch, max_num_neighbors=10000) + + src, dst = edge_index + edge_vec = data['receptor'].pos[dst.long()] - data['ligand'].pos[src.long()] + + edge_length_emb = self.cross_distance_expansion(edge_vec.norm(dim=-1)) + edge_sigma_emb = data['ligand'].node_sigma_emb[src.long()] + edge_attr = torch.cat([edge_sigma_emb, edge_length_emb], 1) + edge_sh = o3.spherical_harmonics(self.sh_irreps, edge_vec, normalize=True, normalization='component') + + return edge_index, edge_attr, edge_sh + + def build_center_conv_graph(self, data): + # builds the filter and edges for the convolution generating translational and rotational scores + edge_index = torch.cat([data['ligand'].batch.unsqueeze(0), torch.arange(len(data['ligand'].batch)).to(data['ligand'].x.device).unsqueeze(0)], dim=0) + + center_pos, count = torch.zeros((data.num_graphs, 3)).to(data['ligand'].x.device), torch.zeros((data.num_graphs, 3)).to(data['ligand'].x.device) + center_pos.index_add_(0, index=data['ligand'].batch, source=data['ligand'].pos) + center_pos = center_pos / torch.bincount(data['ligand'].batch).unsqueeze(1) + + edge_vec = data['ligand'].pos[edge_index[1]] - center_pos[edge_index[0]] + edge_attr = self.center_distance_expansion(edge_vec.norm(dim=-1)) + edge_sigma_emb = data['ligand'].node_sigma_emb[edge_index[1].long()] + edge_attr = torch.cat([edge_attr, edge_sigma_emb], 1) + edge_sh = o3.spherical_harmonics(self.sh_irreps, edge_vec, normalize=True, normalization='component') + return edge_index, edge_attr, edge_sh + + def build_bond_conv_graph(self, data): + # builds the graph for the convolution between the center of the rotatable bonds and the neighbouring nodes + bonds = data['ligand', 'ligand'].edge_index[:, data['ligand'].edge_mask].long() + bond_pos = (data['ligand'].pos[bonds[0]] + data['ligand'].pos[bonds[1]]) / 2 + bond_batch = data['ligand'].batch[bonds[0]] + edge_index = radius(data['ligand'].pos, bond_pos, self.lig_max_radius, batch_x=data['ligand'].batch, batch_y=bond_batch) + + edge_vec = data['ligand'].pos[edge_index[1]] - bond_pos[edge_index[0]] + edge_attr = self.lig_distance_expansion(edge_vec.norm(dim=-1)) + + edge_attr = self.final_edge_embedding(edge_attr) + edge_sh = o3.spherical_harmonics(self.sh_irreps, edge_vec, normalize=True, normalization='component') + + return bonds, edge_index, edge_attr, edge_sh + + +class GaussianSmearing(torch.nn.Module): + # used to embed the edge distances + def __init__(self, start=0.0, stop=5.0, num_gaussians=50): + super().__init__() + offset = torch.linspace(start, stop, num_gaussians) + self.coeff = -0.5 / (offset[1] - offset[0]).item() ** 2 + self.register_buffer('offset', offset) + + def forward(self, dist): + dist = dist.view(-1, 1) - self.offset.view(1, -1) + return torch.exp(self.coeff * torch.pow(dist, 2)) diff --git a/pre-requirements.txt b/pre-requirements.txt new file mode 100644 index 0000000000000000000000000000000000000000..310006f88e3cb9b392bd73764f37030463783e32 --- /dev/null +++ b/pre-requirements.txt @@ -0,0 +1,13 @@ +pyg==0.7.1 +pyyaml==6.0 +scipy==1.7.3 +networkx==2.6.3 +biopython==1.79 +rdkit-pypi==2022.03.5 +e3nn==0.5.0 +spyrmsd==0.5.2 +pandas==1.3.5 +biopandas==0.4.1 +torch==1.12.1+cu113 +-f https://download.pytorch.org/whl/torch/ +-f https://data.pyg.org/whl/torch-1.12.1+cu113.html \ No newline at end of file diff --git a/requirements.txt b/requirements.txt new file mode 100644 index 0000000000000000000000000000000000000000..39ce15a5fcf11dd0d10c59842debd0954b1663f6 --- /dev/null +++ b/requirements.txt @@ -0,0 +1,6 @@ +git+https://github.com/pyg-team/pytorch_geometric.git@2.1.0 +https://data.pyg.org/whl/torch-1.12.0%2Bcu113/torch_scatter-2.1.0%2Bpt112cu113-cp38-cp38-linux_x86_64.whl +https://data.pyg.org/whl/torch-1.12.0%2Bcu113/torch_sparse-0.6.16%2Bpt112cu113-cp38-cp38-linux_x86_64.whl +https://data.pyg.org/whl/torch-1.12.0%2Bcu113/torch_cluster-1.6.0%2Bpt112cu113-cp38-cp38-linux_x86_64.whl +https://data.pyg.org/whl/torch-1.12.0%2Bcu113/torch_spline_conv-1.2.1%2Bpt112cu113-cp38-cp38-linux_x86_64.whl +-f https://data.pyg.org/whl/torch-1.12.1+cu113.html \ No newline at end of file diff --git a/train.py b/train.py new file mode 100644 index 0000000000000000000000000000000000000000..b58e78854fe9908a1351b1dffde9ce7e9800ed79 --- /dev/null +++ b/train.py @@ -0,0 +1,158 @@ +import copy +import math +import os +from functools import partial + +import wandb +import torch +torch.multiprocessing.set_sharing_strategy('file_system') + +import resource +rlimit = resource.getrlimit(resource.RLIMIT_NOFILE) +resource.setrlimit(resource.RLIMIT_NOFILE, (64000, rlimit[1])) + +import yaml + +from utils.diffusion_utils import t_to_sigma as t_to_sigma_compl +from datasets.pdbbind import construct_loader +from utils.parsing import parse_train_args +from utils.training import train_epoch, test_epoch, loss_function, inference_epoch +from utils.utils import save_yaml_file, get_optimizer_and_scheduler, get_model, ExponentialMovingAverage + + +def train(args, model, optimizer, scheduler, ema_weights, train_loader, val_loader, t_to_sigma, run_dir): + best_val_loss = math.inf + best_val_inference_value = math.inf if args.inference_earlystop_goal == 'min' else 0 + best_epoch = 0 + best_val_inference_epoch = 0 + loss_fn = partial(loss_function, tr_weight=args.tr_weight, rot_weight=args.rot_weight, + tor_weight=args.tor_weight, no_torsion=args.no_torsion) + + print("Starting training...") + for epoch in range(args.n_epochs): + if epoch % 5 == 0: print("Run name: ", args.run_name) + logs = {} + train_losses = train_epoch(model, train_loader, optimizer, device, t_to_sigma, loss_fn, ema_weights) + print("Epoch {}: Training loss {:.4f} tr {:.4f} rot {:.4f} tor {:.4f}" + .format(epoch, train_losses['loss'], train_losses['tr_loss'], train_losses['rot_loss'], + train_losses['tor_loss'])) + + ema_weights.store(model.parameters()) + if args.use_ema: ema_weights.copy_to(model.parameters()) # load ema parameters into model for running validation and inference + val_losses = test_epoch(model, val_loader, device, t_to_sigma, loss_fn, args.test_sigma_intervals) + print("Epoch {}: Validation loss {:.4f} tr {:.4f} rot {:.4f} tor {:.4f}" + .format(epoch, val_losses['loss'], val_losses['tr_loss'], val_losses['rot_loss'], val_losses['tor_loss'])) + + if args.val_inference_freq != None and (epoch + 1) % args.val_inference_freq == 0: + inf_metrics = inference_epoch(model, val_loader.dataset.complex_graphs[:args.num_inference_complexes], device, t_to_sigma, args) + print("Epoch {}: Val inference rmsds_lt2 {:.3f} rmsds_lt5 {:.3f}" + .format(epoch, inf_metrics['rmsds_lt2'], inf_metrics['rmsds_lt5'])) + logs.update({'valinf_' + k: v for k, v in inf_metrics.items()}, step=epoch + 1) + + if not args.use_ema: ema_weights.copy_to(model.parameters()) + ema_state_dict = copy.deepcopy(model.module.state_dict() if device.type == 'cuda' else model.state_dict()) + ema_weights.restore(model.parameters()) + + if args.wandb: + logs.update({'train_' + k: v for k, v in train_losses.items()}) + logs.update({'val_' + k: v for k, v in val_losses.items()}) + logs['current_lr'] = optimizer.param_groups[0]['lr'] + wandb.log(logs, step=epoch + 1) + + state_dict = model.module.state_dict() if device.type == 'cuda' else model.state_dict() + if args.inference_earlystop_metric in logs.keys() and \ + (args.inference_earlystop_goal == 'min' and logs[args.inference_earlystop_metric] <= best_val_inference_value or + args.inference_earlystop_goal == 'max' and logs[args.inference_earlystop_metric] >= best_val_inference_value): + best_val_inference_value = logs[args.inference_earlystop_metric] + best_val_inference_epoch = epoch + torch.save(state_dict, os.path.join(run_dir, 'best_inference_epoch_model.pt')) + torch.save(ema_state_dict, os.path.join(run_dir, 'best_ema_inference_epoch_model.pt')) + if val_losses['loss'] <= best_val_loss: + best_val_loss = val_losses['loss'] + best_epoch = epoch + torch.save(state_dict, os.path.join(run_dir, 'best_model.pt')) + torch.save(ema_state_dict, os.path.join(run_dir, 'best_ema_model.pt')) + + if scheduler: + if args.val_inference_freq is not None: + scheduler.step(best_val_inference_value) + else: + scheduler.step(val_losses['loss']) + + torch.save({ + 'epoch': epoch, + 'model': state_dict, + 'optimizer': optimizer.state_dict(), + 'ema_weights': ema_weights.state_dict(), + }, os.path.join(run_dir, 'last_model.pt')) + + print("Best Validation Loss {} on Epoch {}".format(best_val_loss, best_epoch)) + print("Best inference metric {} on Epoch {}".format(best_val_inference_value, best_val_inference_epoch)) + + +def main_function(): + args = parse_train_args() + if args.config: + config_dict = yaml.load(args.config, Loader=yaml.FullLoader) + arg_dict = args.__dict__ + for key, value in config_dict.items(): + if isinstance(value, list): + for v in value: + arg_dict[key].append(v) + else: + arg_dict[key] = value + args.config = args.config.name + assert (args.inference_earlystop_goal == 'max' or args.inference_earlystop_goal == 'min') + if args.val_inference_freq is not None and args.scheduler is not None: + assert (args.scheduler_patience > args.val_inference_freq) # otherwise we will just stop training after args.scheduler_patience epochs + if args.cudnn_benchmark: + torch.backends.cudnn.benchmark = True + + # construct loader + t_to_sigma = partial(t_to_sigma_compl, args=args) + train_loader, val_loader = construct_loader(args, t_to_sigma) + + model = get_model(args, device, t_to_sigma=t_to_sigma) + optimizer, scheduler = get_optimizer_and_scheduler(args, model, scheduler_mode=args.inference_earlystop_goal if args.val_inference_freq is not None else 'min') + ema_weights = ExponentialMovingAverage(model.parameters(),decay=args.ema_rate) + + if args.restart_dir: + try: + dict = torch.load(f'{args.restart_dir}/last_model.pt', map_location=torch.device('cpu')) + if args.restart_lr is not None: dict['optimizer']['param_groups'][0]['lr'] = args.restart_lr + optimizer.load_state_dict(dict['optimizer']) + model.module.load_state_dict(dict['model'], strict=True) + if hasattr(args, 'ema_rate'): + ema_weights.load_state_dict(dict['ema_weights'], device=device) + print("Restarting from epoch", dict['epoch']) + except Exception as e: + print("Exception", e) + dict = torch.load(f'{args.restart_dir}/best_model.pt', map_location=torch.device('cpu')) + model.module.load_state_dict(dict, strict=True) + print("Due to exception had to take the best epoch and no optimiser") + + numel = sum([p.numel() for p in model.parameters()]) + print('Model with', numel, 'parameters') + + if args.wandb: + wandb.init( + entity='entity', + settings=wandb.Settings(start_method="fork"), + project=args.project, + name=args.run_name, + config=args + ) + wandb.log({'numel': numel}) + + # record parameters + run_dir = os.path.join(args.log_dir, args.run_name) + yaml_file_name = os.path.join(run_dir, 'model_parameters.yml') + save_yaml_file(yaml_file_name, args.__dict__) + args.device = device + + train(args, model, optimizer, scheduler, ema_weights, train_loader, val_loader, t_to_sigma, run_dir) + + +if __name__ == '__main__': + device = torch.device('cuda:0' if torch.cuda.is_available() else 'cpu') + main_function() \ No newline at end of file diff --git a/utils/diffusion_utils.py b/utils/diffusion_utils.py new file mode 100644 index 0000000000000000000000000000000000000000..e1ffde4e19722363b743dae37fa65fdfafb5e90a --- /dev/null +++ b/utils/diffusion_utils.py @@ -0,0 +1,96 @@ +import math +import numpy as np +import torch +import torch.nn.functional as F +from torch import nn +from scipy.stats import beta + +from utils.geometry import axis_angle_to_matrix, rigid_transform_Kabsch_3D_torch +from utils.torsion import modify_conformer_torsion_angles + + +def t_to_sigma(t_tr, t_rot, t_tor, args): + tr_sigma = args.tr_sigma_min ** (1-t_tr) * args.tr_sigma_max ** t_tr + rot_sigma = args.rot_sigma_min ** (1-t_rot) * args.rot_sigma_max ** t_rot + tor_sigma = args.tor_sigma_min ** (1-t_tor) * args.tor_sigma_max ** t_tor + return tr_sigma, rot_sigma, tor_sigma + + +def modify_conformer(data, tr_update, rot_update, torsion_updates): + lig_center = torch.mean(data['ligand'].pos, dim=0, keepdim=True) + rot_mat = axis_angle_to_matrix(rot_update.squeeze()) + rigid_new_pos = (data['ligand'].pos - lig_center) @ rot_mat.T + tr_update + lig_center + + if torsion_updates is not None: + flexible_new_pos = modify_conformer_torsion_angles(rigid_new_pos, + data['ligand', 'ligand'].edge_index.T[data['ligand'].edge_mask], + data['ligand'].mask_rotate if isinstance(data['ligand'].mask_rotate, np.ndarray) else data['ligand'].mask_rotate[0], + torsion_updates).to(rigid_new_pos.device) + R, t = rigid_transform_Kabsch_3D_torch(flexible_new_pos.T, rigid_new_pos.T) + aligned_flexible_pos = flexible_new_pos @ R.T + t.T + data['ligand'].pos = aligned_flexible_pos + else: + data['ligand'].pos = rigid_new_pos + return data + + +def sinusoidal_embedding(timesteps, embedding_dim, max_positions=10000): + """ from https://github.com/hojonathanho/diffusion/blob/master/diffusion_tf/nn.py """ + assert len(timesteps.shape) == 1 + half_dim = embedding_dim // 2 + emb = math.log(max_positions) / (half_dim - 1) + emb = torch.exp(torch.arange(half_dim, dtype=torch.float32, device=timesteps.device) * -emb) + emb = timesteps.float()[:, None] * emb[None, :] + emb = torch.cat([torch.sin(emb), torch.cos(emb)], dim=1) + if embedding_dim % 2 == 1: # zero pad + emb = F.pad(emb, (0, 1), mode='constant') + assert emb.shape == (timesteps.shape[0], embedding_dim) + return emb + + +class GaussianFourierProjection(nn.Module): + """Gaussian Fourier embeddings for noise levels. + from https://github.com/yang-song/score_sde_pytorch/blob/1618ddea340f3e4a2ed7852a0694a809775cf8d0/models/layerspp.py#L32 + """ + + def __init__(self, embedding_size=256, scale=1.0): + super().__init__() + self.W = nn.Parameter(torch.randn(embedding_size//2) * scale, requires_grad=False) + + def forward(self, x): + x_proj = x[:, None] * self.W[None, :] * 2 * np.pi + emb = torch.cat([torch.sin(x_proj), torch.cos(x_proj)], dim=-1) + return emb + + +def get_timestep_embedding(embedding_type, embedding_dim, embedding_scale=10000): + if embedding_type == 'sinusoidal': + emb_func = (lambda x : sinusoidal_embedding(embedding_scale * x, embedding_dim)) + elif embedding_type == 'fourier': + emb_func = GaussianFourierProjection(embedding_size=embedding_dim, scale=embedding_scale) + else: + raise NotImplemented + return emb_func + + +def get_t_schedule(inference_steps): + return np.linspace(1, 0, inference_steps + 1)[:-1] + + +def set_time(complex_graphs, t_tr, t_rot, t_tor, batchsize, all_atoms, device): + complex_graphs['ligand'].node_t = { + 'tr': t_tr * torch.ones(complex_graphs['ligand'].num_nodes).to(device), + 'rot': t_rot * torch.ones(complex_graphs['ligand'].num_nodes).to(device), + 'tor': t_tor * torch.ones(complex_graphs['ligand'].num_nodes).to(device)} + complex_graphs['receptor'].node_t = { + 'tr': t_tr * torch.ones(complex_graphs['receptor'].num_nodes).to(device), + 'rot': t_rot * torch.ones(complex_graphs['receptor'].num_nodes).to(device), + 'tor': t_tor * torch.ones(complex_graphs['receptor'].num_nodes).to(device)} + complex_graphs.complex_t = {'tr': t_tr * torch.ones(batchsize).to(device), + 'rot': t_rot * torch.ones(batchsize).to(device), + 'tor': t_tor * torch.ones(batchsize).to(device)} + if all_atoms: + complex_graphs['atom'].node_t = { + 'tr': t_tr * torch.ones(complex_graphs['atom'].num_nodes).to(device), + 'rot': t_rot * torch.ones(complex_graphs['atom'].num_nodes).to(device), + 'tor': t_tor * torch.ones(complex_graphs['atom'].num_nodes).to(device)} \ No newline at end of file diff --git a/utils/geometry.py b/utils/geometry.py new file mode 100644 index 0000000000000000000000000000000000000000..0b54bbea5b258e72cd10aaf317a946a1794a1af5 --- /dev/null +++ b/utils/geometry.py @@ -0,0 +1,123 @@ +import math + +import torch + + +def quaternion_to_matrix(quaternions): + """ + From https://pytorch3d.readthedocs.io/en/latest/_modules/pytorch3d/transforms/rotation_conversions.html + Convert rotations given as quaternions to rotation matrices. + + Args: + quaternions: quaternions with real part first, + as tensor of shape (..., 4). + + Returns: + Rotation matrices as tensor of shape (..., 3, 3). + """ + r, i, j, k = torch.unbind(quaternions, -1) + two_s = 2.0 / (quaternions * quaternions).sum(-1) + + o = torch.stack( + ( + 1 - two_s * (j * j + k * k), + two_s * (i * j - k * r), + two_s * (i * k + j * r), + two_s * (i * j + k * r), + 1 - two_s * (i * i + k * k), + two_s * (j * k - i * r), + two_s * (i * k - j * r), + two_s * (j * k + i * r), + 1 - two_s * (i * i + j * j), + ), + -1, + ) + return o.reshape(quaternions.shape[:-1] + (3, 3)) + + +def axis_angle_to_quaternion(axis_angle): + """ + From https://pytorch3d.readthedocs.io/en/latest/_modules/pytorch3d/transforms/rotation_conversions.html + Convert rotations given as axis/angle to quaternions. + + Args: + axis_angle: Rotations given as a vector in axis angle form, + as a tensor of shape (..., 3), where the magnitude is + the angle turned anticlockwise in radians around the + vector's direction. + + Returns: + quaternions with real part first, as tensor of shape (..., 4). + """ + angles = torch.norm(axis_angle, p=2, dim=-1, keepdim=True) + half_angles = 0.5 * angles + eps = 1e-6 + small_angles = angles.abs() < eps + sin_half_angles_over_angles = torch.empty_like(angles) + sin_half_angles_over_angles[~small_angles] = ( + torch.sin(half_angles[~small_angles]) / angles[~small_angles] + ) + # for x small, sin(x/2) is about x/2 - (x/2)^3/6 + # so sin(x/2)/x is about 1/2 - (x*x)/48 + sin_half_angles_over_angles[small_angles] = ( + 0.5 - (angles[small_angles] * angles[small_angles]) / 48 + ) + quaternions = torch.cat( + [torch.cos(half_angles), axis_angle * sin_half_angles_over_angles], dim=-1 + ) + return quaternions + + +def axis_angle_to_matrix(axis_angle): + """ + From https://pytorch3d.readthedocs.io/en/latest/_modules/pytorch3d/transforms/rotation_conversions.html + Convert rotations given as axis/angle to rotation matrices. + + Args: + axis_angle: Rotations given as a vector in axis angle form, + as a tensor of shape (..., 3), where the magnitude is + the angle turned anticlockwise in radians around the + vector's direction. + + Returns: + Rotation matrices as tensor of shape (..., 3, 3). + """ + return quaternion_to_matrix(axis_angle_to_quaternion(axis_angle)) + + +def rigid_transform_Kabsch_3D_torch(A, B): + # R = 3x3 rotation matrix, t = 3x1 column vector + # This already takes residue identity into account. + + assert A.shape[1] == B.shape[1] + num_rows, num_cols = A.shape + if num_rows != 3: + raise Exception(f"matrix A is not 3xN, it is {num_rows}x{num_cols}") + num_rows, num_cols = B.shape + if num_rows != 3: + raise Exception(f"matrix B is not 3xN, it is {num_rows}x{num_cols}") + + + # find mean column wise: 3 x 1 + centroid_A = torch.mean(A, axis=1, keepdims=True) + centroid_B = torch.mean(B, axis=1, keepdims=True) + + # subtract mean + Am = A - centroid_A + Bm = B - centroid_B + + H = Am @ Bm.T + + # find rotation + U, S, Vt = torch.linalg.svd(H) + + R = Vt.T @ U.T + # special reflection case + if torch.linalg.det(R) < 0: + # print("det(R) < R, reflection detected!, correcting for it ...") + SS = torch.diag(torch.tensor([1.,1.,-1.], device=A.device)) + R = (Vt.T @ SS) @ U.T + assert math.fabs(torch.linalg.det(R) - 1) < 3e-3 # note I had to change this error bound to be higher + + t = -R @ centroid_A + centroid_B + return R, t diff --git a/utils/parsing.py b/utils/parsing.py new file mode 100644 index 0000000000000000000000000000000000000000..8f76d757c3965d9da19a79c300457a298140f3fb --- /dev/null +++ b/utils/parsing.py @@ -0,0 +1,86 @@ + +from argparse import ArgumentParser,FileType + +def parse_train_args(): + + # General arguments + parser = ArgumentParser() + parser.add_argument('--config', type=FileType(mode='r'), default=None) + parser.add_argument('--log_dir', type=str, default='workdir', help='Folder in which to save model and logs') + parser.add_argument('--restart_dir', type=str, help='Folder of previous training model from which to restart') + parser.add_argument('--cache_path', type=str, default='data/cache', help='Folder from where to load/restore cached dataset') + parser.add_argument('--data_dir', type=str, default='data/PDBBind_processed/', help='Folder containing original structures') + parser.add_argument('--split_train', type=str, default='data/splits/timesplit_no_lig_overlap_train', help='Path of file defining the split') + parser.add_argument('--split_val', type=str, default='data/splits/timesplit_no_lig_overlap_val', help='Path of file defining the split') + parser.add_argument('--split_test', type=str, default='data/splits/timesplit_test', help='Path of file defining the split') + parser.add_argument('--test_sigma_intervals', action='store_true', default=False, help='Whether to log loss per noise interval') + parser.add_argument('--val_inference_freq', type=int, default=5, help='Frequency of epochs for which to run expensive inference on val data') + parser.add_argument('--train_inference_freq', type=int, default=None, help='Frequency of epochs for which to run expensive inference on train data') + parser.add_argument('--inference_steps', type=int, default=20, help='Number of denoising steps for inference on val') + parser.add_argument('--num_inference_complexes', type=int, default=100, help='Number of complexes for which inference is run every val/train_inference_freq epochs (None will run it on all)') + parser.add_argument('--inference_earlystop_metric', type=str, default='valinf_rmsds_lt2', help='This is the metric that is addionally used when val_inference_freq is not None') + parser.add_argument('--inference_earlystop_goal', type=str, default='max', help='Whether to maximize or minimize metric') + parser.add_argument('--wandb', action='store_true', default=False, help='') + parser.add_argument('--project', type=str, default='difdock_train', help='') + parser.add_argument('--run_name', type=str, default='', help='') + parser.add_argument('--cudnn_benchmark', action='store_true', default=False, help='CUDA optimization parameter for faster training') + parser.add_argument('--num_dataloader_workers', type=int, default=0, help='Number of workers for dataloader') + parser.add_argument('--pin_memory', action='store_true', default=False, help='pin_memory arg of dataloader') + + # Training arguments + parser.add_argument('--n_epochs', type=int, default=400, help='Number of epochs for training') + parser.add_argument('--batch_size', type=int, default=32, help='Batch size') + parser.add_argument('--scheduler', type=str, default=None, help='LR scheduler') + parser.add_argument('--scheduler_patience', type=int, default=20, help='Patience of the LR scheduler') + parser.add_argument('--lr', type=float, default=1e-3, help='Initial learning rate') + parser.add_argument('--restart_lr', type=float, default=None, help='If this is not none, the lr of the optimizer will be overwritten with this value when restarting from a checkpoint.') + parser.add_argument('--w_decay', type=float, default=0.0, help='Weight decay added to loss') + parser.add_argument('--num_workers', type=int, default=1, help='Number of workers for preprocessing') + parser.add_argument('--use_ema', action='store_true', default=False, help='Whether or not to use ema for the model weights') + parser.add_argument('--ema_rate', type=float, default=0.999, help='decay rate for the exponential moving average model parameters ') + + # Dataset + parser.add_argument('--limit_complexes', type=int, default=0, help='If positive, the number of training and validation complexes is capped') + parser.add_argument('--all_atoms', action='store_true', default=False, help='Whether to use the all atoms model') + parser.add_argument('--receptor_radius', type=float, default=30, help='Cutoff on distances for receptor edges') + parser.add_argument('--c_alpha_max_neighbors', type=int, default=10, help='Maximum number of neighbors for each residue') + parser.add_argument('--atom_radius', type=float, default=5, help='Cutoff on distances for atom connections') + parser.add_argument('--atom_max_neighbors', type=int, default=8, help='Maximum number of atom neighbours for receptor') + parser.add_argument('--matching_popsize', type=int, default=20, help='Differential evolution popsize parameter in matching') + parser.add_argument('--matching_maxiter', type=int, default=20, help='Differential evolution maxiter parameter in matching') + parser.add_argument('--max_lig_size', type=int, default=None, help='Maximum number of heavy atoms in ligand') + parser.add_argument('--remove_hs', action='store_true', default=False, help='remove Hs') + parser.add_argument('--num_conformers', type=int, default=1, help='Number of conformers to match to each ligand') + parser.add_argument('--esm_embeddings_path', type=str, default=None, help='If this is set then the LM embeddings at that path will be used for the receptor features') + + # Diffusion + parser.add_argument('--tr_weight', type=float, default=0.33, help='Weight of translation loss') + parser.add_argument('--rot_weight', type=float, default=0.33, help='Weight of rotation loss') + parser.add_argument('--tor_weight', type=float, default=0.33, help='Weight of torsional loss') + parser.add_argument('--rot_sigma_min', type=float, default=0.1, help='Minimum sigma for rotational component') + parser.add_argument('--rot_sigma_max', type=float, default=1.65, help='Maximum sigma for rotational component') + parser.add_argument('--tr_sigma_min', type=float, default=0.1, help='Minimum sigma for translational component') + parser.add_argument('--tr_sigma_max', type=float, default=30, help='Maximum sigma for translational component') + parser.add_argument('--tor_sigma_min', type=float, default=0.0314, help='Minimum sigma for torsional component') + parser.add_argument('--tor_sigma_max', type=float, default=3.14, help='Maximum sigma for torsional component') + parser.add_argument('--no_torsion', action='store_true', default=False, help='If set only rigid matching') + + # Model + parser.add_argument('--num_conv_layers', type=int, default=2, help='Number of interaction layers') + parser.add_argument('--max_radius', type=float, default=5.0, help='Radius cutoff for geometric graph') + parser.add_argument('--scale_by_sigma', action='store_true', default=True, help='Whether to normalise the score') + parser.add_argument('--ns', type=int, default=16, help='Number of hidden features per node of order 0') + parser.add_argument('--nv', type=int, default=4, help='Number of hidden features per node of order >0') + parser.add_argument('--distance_embed_dim', type=int, default=32, help='Embedding size for the distance') + parser.add_argument('--cross_distance_embed_dim', type=int, default=32, help='Embeddings size for the cross distance') + parser.add_argument('--no_batch_norm', action='store_true', default=False, help='If set, it removes the batch norm') + parser.add_argument('--use_second_order_repr', action='store_true', default=False, help='Whether to use only up to first order representations or also second') + parser.add_argument('--cross_max_distance', type=float, default=80, help='Maximum cross distance in case not dynamic') + parser.add_argument('--dynamic_max_cross', action='store_true', default=False, help='Whether to use the dynamic distance cutoff') + parser.add_argument('--dropout', type=float, default=0.0, help='MLP dropout') + parser.add_argument('--embedding_type', type=str, default="sinusoidal", help='Type of diffusion time embedding') + parser.add_argument('--sigma_embed_dim', type=int, default=32, help='Size of the embedding of the diffusion time') + parser.add_argument('--embedding_scale', type=int, default=1000, help='Parameter of the diffusion time embedding') + + args = parser.parse_args() + return args diff --git a/utils/sampling.py b/utils/sampling.py new file mode 100644 index 0000000000000000000000000000000000000000..c764eeb718f47060f25b2b48964c536570ad5ee9 --- /dev/null +++ b/utils/sampling.py @@ -0,0 +1,114 @@ +import numpy as np +import torch +from torch_geometric.loader import DataLoader + +from utils.diffusion_utils import modify_conformer, set_time +from utils.torsion import modify_conformer_torsion_angles +from scipy.spatial.transform import Rotation as R + + +def randomize_position(data_list, no_torsion, no_random, tr_sigma_max): + # in place modification of the list + if not no_torsion: + # randomize torsion angles + for complex_graph in data_list: + torsion_updates = np.random.uniform(low=-np.pi, high=np.pi, size=complex_graph['ligand'].edge_mask.sum()) + complex_graph['ligand'].pos = \ + modify_conformer_torsion_angles(complex_graph['ligand'].pos, + complex_graph['ligand', 'ligand'].edge_index.T[ + complex_graph['ligand'].edge_mask], + complex_graph['ligand'].mask_rotate[0], torsion_updates) + + for complex_graph in data_list: + # randomize position + molecule_center = torch.mean(complex_graph['ligand'].pos, dim=0, keepdim=True) + random_rotation = torch.from_numpy(R.random().as_matrix()).float() + complex_graph['ligand'].pos = (complex_graph['ligand'].pos - molecule_center) @ random_rotation.T + # base_rmsd = np.sqrt(np.sum((complex_graph['ligand'].pos.cpu().numpy() - orig_complex_graph['ligand'].pos.numpy()) ** 2, axis=1).mean()) + + if not no_random: # note for now the torsion angles are still randomised + tr_update = torch.normal(mean=0, std=tr_sigma_max, size=(1, 3)) + complex_graph['ligand'].pos += tr_update + + +def sampling(data_list, model, inference_steps, tr_schedule, rot_schedule, tor_schedule, device, t_to_sigma, model_args, + no_random=False, ode=False, visualization_list=None, confidence_model=None, confidence_data_list=None, + confidence_model_args=None, batch_size=32, no_final_step_noise=False): + N = len(data_list) + + for t_idx in range(inference_steps): + t_tr, t_rot, t_tor = tr_schedule[t_idx], rot_schedule[t_idx], tor_schedule[t_idx] + dt_tr = tr_schedule[t_idx] - tr_schedule[t_idx + 1] if t_idx < inference_steps - 1 else tr_schedule[t_idx] + dt_rot = rot_schedule[t_idx] - rot_schedule[t_idx + 1] if t_idx < inference_steps - 1 else rot_schedule[t_idx] + dt_tor = tor_schedule[t_idx] - tor_schedule[t_idx + 1] if t_idx < inference_steps - 1 else tor_schedule[t_idx] + + loader = DataLoader(data_list, batch_size=batch_size) + new_data_list = [] + + for complex_graph_batch in loader: + b = complex_graph_batch.num_graphs + complex_graph_batch = complex_graph_batch.to(device) + + tr_sigma, rot_sigma, tor_sigma = t_to_sigma(t_tr, t_rot, t_tor) + set_time(complex_graph_batch, t_tr, t_rot, t_tor, b, model_args.all_atoms, device) + + with torch.no_grad(): + tr_score, rot_score, tor_score = model(complex_graph_batch) + + tr_g = tr_sigma * torch.sqrt(torch.tensor(2 * np.log(model_args.tr_sigma_max / model_args.tr_sigma_min))) + rot_g = 2 * rot_sigma * torch.sqrt(torch.tensor(np.log(model_args.rot_sigma_max / model_args.rot_sigma_min))) + + if ode: + tr_perturb = (0.5 * tr_g ** 2 * dt_tr * tr_score.cpu()).cpu() + rot_perturb = (0.5 * rot_score.cpu() * dt_rot * rot_g ** 2).cpu() + else: + tr_z = torch.zeros((b, 3)) if no_random or (no_final_step_noise and t_idx == inference_steps - 1) \ + else torch.normal(mean=0, std=1, size=(b, 3)) + tr_perturb = (tr_g ** 2 * dt_tr * tr_score.cpu() + tr_g * np.sqrt(dt_tr) * tr_z).cpu() + + rot_z = torch.zeros((b, 3)) if no_random or (no_final_step_noise and t_idx == inference_steps - 1) \ + else torch.normal(mean=0, std=1, size=(b, 3)) + rot_perturb = (rot_score.cpu() * dt_rot * rot_g ** 2 + rot_g * np.sqrt(dt_rot) * rot_z).cpu() + + if not model_args.no_torsion: + tor_g = tor_sigma * torch.sqrt(torch.tensor(2 * np.log(model_args.tor_sigma_max / model_args.tor_sigma_min))) + if ode: + tor_perturb = (0.5 * tor_g ** 2 * dt_tor * tor_score.cpu()).numpy() + else: + tor_z = torch.zeros(tor_score.shape) if no_random or (no_final_step_noise and t_idx == inference_steps - 1) \ + else torch.normal(mean=0, std=1, size=tor_score.shape) + tor_perturb = (tor_g ** 2 * dt_tor * tor_score.cpu() + tor_g * np.sqrt(dt_tor) * tor_z).numpy() + torsions_per_molecule = tor_perturb.shape[0] // b + else: + tor_perturb = None + + # Apply noise + new_data_list.extend([modify_conformer(complex_graph, tr_perturb[i:i + 1], rot_perturb[i:i + 1].squeeze(0), + tor_perturb[i * torsions_per_molecule:(i + 1) * torsions_per_molecule] if not model_args.no_torsion else None) + for i, complex_graph in enumerate(complex_graph_batch.to('cpu').to_data_list())]) + data_list = new_data_list + + if visualization_list is not None: + for idx, visualization in enumerate(visualization_list): + visualization.add((data_list[idx]['ligand'].pos + data_list[idx].original_center).detach().cpu(), + part=1, order=t_idx + 2) + + with torch.no_grad(): + if confidence_model is not None: + loader = DataLoader(data_list, batch_size=batch_size) + confidence_loader = iter(DataLoader(confidence_data_list, batch_size=batch_size)) + confidence = [] + for complex_graph_batch in loader: + complex_graph_batch = complex_graph_batch.to(device) + if confidence_data_list is not None: + confidence_complex_graph_batch = next(confidence_loader).to(device) + confidence_complex_graph_batch['ligand'].pos = complex_graph_batch['ligand'].pos + set_time(confidence_complex_graph_batch, 0, 0, 0, N, confidence_model_args.all_atoms, device) + confidence.append(confidence_model(confidence_complex_graph_batch)) + else: + confidence.append(confidence_model(complex_graph_batch)) + confidence = torch.cat(confidence, dim=0) + else: + confidence = None + + return data_list, confidence diff --git a/utils/so3.py b/utils/so3.py new file mode 100644 index 0000000000000000000000000000000000000000..fe2d13cc1f224147e71c440d218afe6f8088f50c --- /dev/null +++ b/utils/so3.py @@ -0,0 +1,95 @@ +import os +import numpy as np +import torch +from scipy.spatial.transform import Rotation + +MIN_EPS, MAX_EPS, N_EPS = 0.01, 2, 1000 +X_N = 2000 + +""" + Preprocessing for the SO(3) sampling and score computations, truncated infinite series are computed and then + cached to memory, therefore the precomputation is only run the first time the repository is run on a machine +""" + +omegas = np.linspace(0, np.pi, X_N + 1)[1:] + + +def _compose(r1, r2): # R1 @ R2 but for Euler vecs + return Rotation.from_matrix(Rotation.from_rotvec(r1).as_matrix() @ Rotation.from_rotvec(r2).as_matrix()).as_rotvec() + + +def _expansion(omega, eps, L=2000): # the summation term only + p = 0 + for l in range(L): + p += (2 * l + 1) * np.exp(-l * (l + 1) * eps**2) * np.sin(omega * (l + 1 / 2)) / np.sin(omega / 2) + return p + + +def _density(expansion, omega, marginal=True): # if marginal, density over [0, pi], else over SO(3) + if marginal: + return expansion * (1 - np.cos(omega)) / np.pi + else: + return expansion / 8 / np.pi ** 2 # the constant factor doesn't affect any actual calculations though + + +def _score(exp, omega, eps, L=2000): # score of density over SO(3) + dSigma = 0 + for l in range(L): + hi = np.sin(omega * (l + 1 / 2)) + dhi = (l + 1 / 2) * np.cos(omega * (l + 1 / 2)) + lo = np.sin(omega / 2) + dlo = 1 / 2 * np.cos(omega / 2) + dSigma += (2 * l + 1) * np.exp(-l * (l + 1) * eps**2) * (lo * dhi - hi * dlo) / lo ** 2 + return dSigma / exp + + +if os.path.exists('.so3_omegas_array2.npy'): + _omegas_array = np.load('.so3_omegas_array2.npy') + _cdf_vals = np.load('.so3_cdf_vals2.npy') + _score_norms = np.load('.so3_score_norms2.npy') + _exp_score_norms = np.load('.so3_exp_score_norms2.npy') +else: + _eps_array = 10 ** np.linspace(np.log10(MIN_EPS), np.log10(MAX_EPS), N_EPS) + _omegas_array = np.linspace(0, np.pi, X_N + 1)[1:] + + _exp_vals = np.asarray([_expansion(_omegas_array, eps) for eps in _eps_array]) + _pdf_vals = np.asarray([_density(_exp, _omegas_array, marginal=True) for _exp in _exp_vals]) + _cdf_vals = np.asarray([_pdf.cumsum() / X_N * np.pi for _pdf in _pdf_vals]) + _score_norms = np.asarray([_score(_exp_vals[i], _omegas_array, _eps_array[i]) for i in range(len(_eps_array))]) + + _exp_score_norms = np.sqrt(np.sum(_score_norms**2 * _pdf_vals, axis=1) / np.sum(_pdf_vals, axis=1) / np.pi) + + np.save('.so3_omegas_array2.npy', _omegas_array) + np.save('.so3_cdf_vals2.npy', _cdf_vals) + np.save('.so3_score_norms2.npy', _score_norms) + np.save('.so3_exp_score_norms2.npy', _exp_score_norms) + + +def sample(eps): + eps_idx = (np.log10(eps) - np.log10(MIN_EPS)) / (np.log10(MAX_EPS) - np.log10(MIN_EPS)) * N_EPS + eps_idx = np.clip(np.around(eps_idx).astype(int), a_min=0, a_max=N_EPS - 1) + + x = np.random.rand() + return np.interp(x, _cdf_vals[eps_idx], _omegas_array) + + +def sample_vec(eps): + x = np.random.randn(3) + x /= np.linalg.norm(x) + return x * sample(eps) + + +def score_vec(eps, vec): + eps_idx = (np.log10(eps) - np.log10(MIN_EPS)) / (np.log10(MAX_EPS) - np.log10(MIN_EPS)) * N_EPS + eps_idx = np.clip(np.around(eps_idx).astype(int), a_min=0, a_max=N_EPS - 1) + + om = np.linalg.norm(vec) + return np.interp(om, _omegas_array, _score_norms[eps_idx]) * vec / om + + +def score_norm(eps): + eps = eps.numpy() + eps_idx = (np.log10(eps) - np.log10(MIN_EPS)) / (np.log10(MAX_EPS) - np.log10(MIN_EPS)) * N_EPS + eps_idx = np.clip(np.around(eps_idx).astype(int), a_min=0, a_max=N_EPS-1) + return torch.from_numpy(_exp_score_norms[eps_idx]).float() + diff --git a/utils/torsion.py b/utils/torsion.py new file mode 100644 index 0000000000000000000000000000000000000000..e25ca42d989b137132b789a848c2cb54b85c0ec4 --- /dev/null +++ b/utils/torsion.py @@ -0,0 +1,94 @@ +import networkx as nx +import numpy as np +import torch, copy +from scipy.spatial.transform import Rotation as R +from torch_geometric.utils import to_networkx +from torch_geometric.data import Data + +""" + Preprocessing and computation for torsional updates to conformers +""" + + +def get_transformation_mask(pyg_data): + G = to_networkx(pyg_data.to_homogeneous(), to_undirected=False) + to_rotate = [] + edges = pyg_data['ligand', 'ligand'].edge_index.T.numpy() + for i in range(0, edges.shape[0], 2): + assert edges[i, 0] == edges[i+1, 1] + + G2 = G.to_undirected() + G2.remove_edge(*edges[i]) + if not nx.is_connected(G2): + l = list(sorted(nx.connected_components(G2), key=len)[0]) + if len(l) > 1: + if edges[i, 0] in l: + to_rotate.append([]) + to_rotate.append(l) + else: + to_rotate.append(l) + to_rotate.append([]) + continue + to_rotate.append([]) + to_rotate.append([]) + + mask_edges = np.asarray([0 if len(l) == 0 else 1 for l in to_rotate], dtype=bool) + mask_rotate = np.zeros((np.sum(mask_edges), len(G.nodes())), dtype=bool) + idx = 0 + for i in range(len(G.edges())): + if mask_edges[i]: + mask_rotate[idx][np.asarray(to_rotate[i], dtype=int)] = True + idx += 1 + + return mask_edges, mask_rotate + + +def modify_conformer_torsion_angles(pos, edge_index, mask_rotate, torsion_updates, as_numpy=False): + pos = copy.deepcopy(pos) + if type(pos) != np.ndarray: pos = pos.cpu().numpy() + + for idx_edge, e in enumerate(edge_index.cpu().numpy()): + if torsion_updates[idx_edge] == 0: + continue + u, v = e[0], e[1] + + # check if need to reverse the edge, v should be connected to the part that gets rotated + assert not mask_rotate[idx_edge, u] + assert mask_rotate[idx_edge, v] + + rot_vec = pos[u] - pos[v] # convention: positive rotation if pointing inwards + rot_vec = rot_vec * torsion_updates[idx_edge] / np.linalg.norm(rot_vec) # idx_edge! + rot_mat = R.from_rotvec(rot_vec).as_matrix() + + pos[mask_rotate[idx_edge]] = (pos[mask_rotate[idx_edge]] - pos[v]) @ rot_mat.T + pos[v] + + if not as_numpy: pos = torch.from_numpy(pos.astype(np.float32)) + return pos + + +def perturb_batch(data, torsion_updates, split=False, return_updates=False): + if type(data) is Data: + return modify_conformer_torsion_angles(data.pos, + data.edge_index.T[data.edge_mask], + data.mask_rotate, torsion_updates) + pos_new = [] if split else copy.deepcopy(data.pos) + edges_of_interest = data.edge_index.T[data.edge_mask] + idx_node = 0 + idx_edges = 0 + torsion_update_list = [] + for i, mask_rotate in enumerate(data.mask_rotate): + pos = data.pos[idx_node:idx_node + mask_rotate.shape[1]] + edges = edges_of_interest[idx_edges:idx_edges + mask_rotate.shape[0]] - idx_node + torsion_update = torsion_updates[idx_edges:idx_edges + mask_rotate.shape[0]] + torsion_update_list.append(torsion_update) + pos_new_ = modify_conformer_torsion_angles(pos, edges, mask_rotate, torsion_update) + if split: + pos_new.append(pos_new_) + else: + pos_new[idx_node:idx_node + mask_rotate.shape[1]] = pos_new_ + + idx_node += mask_rotate.shape[1] + idx_edges += mask_rotate.shape[0] + if return_updates: + return pos_new, torsion_update_list + return pos_new \ No newline at end of file diff --git a/utils/torus.py b/utils/torus.py new file mode 100644 index 0000000000000000000000000000000000000000..51030f354c22eb03f06709eda80664a83f71c750 --- /dev/null +++ b/utils/torus.py @@ -0,0 +1,82 @@ +import numpy as np +import tqdm +import os + +""" + Preprocessing for the SO(2)/torus sampling and score computations, truncated infinite series are computed and then + cached to memory, therefore the precomputation is only run the first time the repository is run on a machine +""" + + +def p(x, sigma, N=10): + p_ = 0 + for i in tqdm.trange(-N, N + 1): + p_ += np.exp(-(x + 2 * np.pi * i) ** 2 / 2 / sigma ** 2) + return p_ + + +def grad(x, sigma, N=10): + p_ = 0 + for i in tqdm.trange(-N, N + 1): + p_ += (x + 2 * np.pi * i) / sigma ** 2 * np.exp(-(x + 2 * np.pi * i) ** 2 / 2 / sigma ** 2) + return p_ + + +X_MIN, X_N = 1e-5, 5000 # relative to pi +SIGMA_MIN, SIGMA_MAX, SIGMA_N = 3e-3, 2, 5000 # relative to pi + +x = 10 ** np.linspace(np.log10(X_MIN), 0, X_N + 1) * np.pi +sigma = 10 ** np.linspace(np.log10(SIGMA_MIN), np.log10(SIGMA_MAX), SIGMA_N + 1) * np.pi + +if os.path.exists('.p.npy'): + p_ = np.load('.p.npy') + score_ = np.load('.score.npy') +else: + p_ = p(x, sigma[:, None], N=100) + np.save('.p.npy', p_) + + score_ = grad(x, sigma[:, None], N=100) / p_ + np.save('.score.npy', score_) + + +def score(x, sigma): + x = (x + np.pi) % (2 * np.pi) - np.pi + sign = np.sign(x) + x = np.log(np.abs(x) / np.pi) + x = (x - np.log(X_MIN)) / (0 - np.log(X_MIN)) * X_N + x = np.round(np.clip(x, 0, X_N)).astype(int) + sigma = np.log(sigma / np.pi) + sigma = (sigma - np.log(SIGMA_MIN)) / (np.log(SIGMA_MAX) - np.log(SIGMA_MIN)) * SIGMA_N + sigma = np.round(np.clip(sigma, 0, SIGMA_N)).astype(int) + return -sign * score_[sigma, x] + + +def p(x, sigma): + x = (x + np.pi) % (2 * np.pi) - np.pi + x = np.log(np.abs(x) / np.pi) + x = (x - np.log(X_MIN)) / (0 - np.log(X_MIN)) * X_N + x = np.round(np.clip(x, 0, X_N)).astype(int) + sigma = np.log(sigma / np.pi) + sigma = (sigma - np.log(SIGMA_MIN)) / (np.log(SIGMA_MAX) - np.log(SIGMA_MIN)) * SIGMA_N + sigma = np.round(np.clip(sigma, 0, SIGMA_N)).astype(int) + return p_[sigma, x] + + +def sample(sigma): + out = sigma * np.random.randn(*sigma.shape) + out = (out + np.pi) % (2 * np.pi) - np.pi + return out + + +score_norm_ = score( + sample(sigma[None].repeat(10000, 0).flatten()), + sigma[None].repeat(10000, 0).flatten() +).reshape(10000, -1) +score_norm_ = (score_norm_ ** 2).mean(0) + + +def score_norm(sigma): + sigma = np.log(sigma / np.pi) + sigma = (sigma - np.log(SIGMA_MIN)) / (np.log(SIGMA_MAX) - np.log(SIGMA_MIN)) * SIGMA_N + sigma = np.round(np.clip(sigma, 0, SIGMA_N)).astype(int) + return score_norm_[sigma] diff --git a/utils/training.py b/utils/training.py new file mode 100644 index 0000000000000000000000000000000000000000..83d1043486c24fd7ca858b0457dc1bdcf40c1e99 --- /dev/null +++ b/utils/training.py @@ -0,0 +1,236 @@ +import copy + +import numpy as np +from torch_geometric.loader import DataLoader +from tqdm import tqdm + +from confidence.dataset import ListDataset +from utils import so3, torus +from utils.sampling import randomize_position, sampling +import torch +from utils.diffusion_utils import get_t_schedule + + +def loss_function(tr_pred, rot_pred, tor_pred, data, t_to_sigma, device, tr_weight=1, rot_weight=1, + tor_weight=1, apply_mean=True, no_torsion=False): + tr_sigma, rot_sigma, tor_sigma = t_to_sigma( + *[torch.cat([d.complex_t[noise_type] for d in data]) if device.type == 'cuda' else data.complex_t[noise_type] + for noise_type in ['tr', 'rot', 'tor']]) + mean_dims = (0, 1) if apply_mean else 1 + + # translation component + tr_score = torch.cat([d.tr_score for d in data], dim=0) if device.type == 'cuda' else data.tr_score + tr_sigma = tr_sigma.unsqueeze(-1) + tr_loss = ((tr_pred.cpu() - tr_score) ** 2 * tr_sigma ** 2).mean(dim=mean_dims) + tr_base_loss = (tr_score ** 2 * tr_sigma ** 2).mean(dim=mean_dims).detach() + + # rotation component + rot_score = torch.cat([d.rot_score for d in data], dim=0) if device.type == 'cuda' else data.rot_score + rot_score_norm = so3.score_norm(rot_sigma.cpu()).unsqueeze(-1) + rot_loss = (((rot_pred.cpu() - rot_score) / rot_score_norm) ** 2).mean(dim=mean_dims) + rot_base_loss = ((rot_score / rot_score_norm) ** 2).mean(dim=mean_dims).detach() + + # torsion component + if not no_torsion: + edge_tor_sigma = torch.from_numpy( + np.concatenate([d.tor_sigma_edge for d in data] if device.type == 'cuda' else data.tor_sigma_edge)) + tor_score = torch.cat([d.tor_score for d in data], dim=0) if device.type == 'cuda' else data.tor_score + tor_score_norm2 = torch.tensor(torus.score_norm(edge_tor_sigma.cpu().numpy())).float() + tor_loss = ((tor_pred.cpu() - tor_score) ** 2 / tor_score_norm2) + tor_base_loss = ((tor_score ** 2 / tor_score_norm2)).detach() + if apply_mean: + tor_loss, tor_base_loss = tor_loss.mean() * torch.ones(1, dtype=torch.float), tor_base_loss.mean() * torch.ones(1, dtype=torch.float) + else: + index = torch.cat([torch.ones(d['ligand'].edge_mask.sum()) * i for i, d in + enumerate(data)]).long() if device.type == 'cuda' else data['ligand'].batch[ + data['ligand', 'ligand'].edge_index[0][data['ligand'].edge_mask]] + num_graphs = len(data) if device.type == 'cuda' else data.num_graphs + t_l, t_b_l, c = torch.zeros(num_graphs), torch.zeros(num_graphs), torch.zeros(num_graphs) + c.index_add_(0, index, torch.ones(tor_loss.shape)) + c = c + 0.0001 + t_l.index_add_(0, index, tor_loss) + t_b_l.index_add_(0, index, tor_base_loss) + tor_loss, tor_base_loss = t_l / c, t_b_l / c + else: + if apply_mean: + tor_loss, tor_base_loss = torch.zeros(1, dtype=torch.float), torch.zeros(1, dtype=torch.float) + else: + tor_loss, tor_base_loss = torch.zeros(len(rot_loss), dtype=torch.float), torch.zeros(len(rot_loss), dtype=torch.float) + + loss = tr_loss * tr_weight + rot_loss * rot_weight + tor_loss * tor_weight + return loss, tr_loss.detach(), rot_loss.detach(), tor_loss.detach(), tr_base_loss, rot_base_loss, tor_base_loss + + +class AverageMeter(): + def __init__(self, types, unpooled_metrics=False, intervals=1): + self.types = types + self.intervals = intervals + self.count = 0 if intervals == 1 else torch.zeros(len(types), intervals) + self.acc = {t: torch.zeros(intervals) for t in types} + self.unpooled_metrics = unpooled_metrics + + def add(self, vals, interval_idx=None): + if self.intervals == 1: + self.count += 1 if vals[0].dim() == 0 else len(vals[0]) + for type_idx, v in enumerate(vals): + self.acc[self.types[type_idx]] += v.sum() if self.unpooled_metrics else v + else: + for type_idx, v in enumerate(vals): + self.count[type_idx].index_add_(0, interval_idx[type_idx], torch.ones(len(v))) + if not torch.allclose(v, torch.tensor(0.0)): + self.acc[self.types[type_idx]].index_add_(0, interval_idx[type_idx], v) + + def summary(self): + if self.intervals == 1: + out = {k: v.item() / self.count for k, v in self.acc.items()} + return out + else: + out = {} + for i in range(self.intervals): + for type_idx, k in enumerate(self.types): + out['int' + str(i) + '_' + k] = ( + list(self.acc.values())[type_idx][i] / self.count[type_idx][i]).item() + return out + + +def train_epoch(model, loader, optimizer, device, t_to_sigma, loss_fn, ema_weigths): + model.train() + meter = AverageMeter(['loss', 'tr_loss', 'rot_loss', 'tor_loss', 'tr_base_loss', 'rot_base_loss', 'tor_base_loss']) + + for data in tqdm(loader, total=len(loader)): + if device.type == 'cuda' and len(data) == 1 or device.type == 'cpu' and data.num_graphs == 1: + print("Skipping batch of size 1 since otherwise batchnorm would not work.") + optimizer.zero_grad() + try: + tr_pred, rot_pred, tor_pred = model(data) + loss, tr_loss, rot_loss, tor_loss, tr_base_loss, rot_base_loss, tor_base_loss = \ + loss_fn(tr_pred, rot_pred, tor_pred, data=data, t_to_sigma=t_to_sigma, device=device) + loss.backward() + optimizer.step() + ema_weigths.update(model.parameters()) + meter.add([loss.cpu().detach(), tr_loss, rot_loss, tor_loss, tr_base_loss, rot_base_loss, tor_base_loss]) + except RuntimeError as e: + if 'out of memory' in str(e): + print('| WARNING: ran out of memory, skipping batch') + for p in model.parameters(): + if p.grad is not None: + del p.grad # free some memory + torch.cuda.empty_cache() + continue + elif 'Input mismatch' in str(e): + print('| WARNING: weird torch_cluster error, skipping batch') + for p in model.parameters(): + if p.grad is not None: + del p.grad # free some memory + torch.cuda.empty_cache() + continue + else: + raise e + + return meter.summary() + + +def test_epoch(model, loader, device, t_to_sigma, loss_fn, test_sigma_intervals=False): + model.eval() + meter = AverageMeter(['loss', 'tr_loss', 'rot_loss', 'tor_loss', 'tr_base_loss', 'rot_base_loss', 'tor_base_loss'], + unpooled_metrics=True) + + if test_sigma_intervals: + meter_all = AverageMeter( + ['loss', 'tr_loss', 'rot_loss', 'tor_loss', 'tr_base_loss', 'rot_base_loss', 'tor_base_loss'], + unpooled_metrics=True, intervals=10) + + for data in tqdm(loader, total=len(loader)): + try: + with torch.no_grad(): + tr_pred, rot_pred, tor_pred = model(data) + + loss, tr_loss, rot_loss, tor_loss, tr_base_loss, rot_base_loss, tor_base_loss = \ + loss_fn(tr_pred, rot_pred, tor_pred, data=data, t_to_sigma=t_to_sigma, apply_mean=False, device=device) + meter.add([loss.cpu().detach(), tr_loss, rot_loss, tor_loss, tr_base_loss, rot_base_loss, tor_base_loss]) + + if test_sigma_intervals > 0: + complex_t_tr, complex_t_rot, complex_t_tor = [torch.cat([d.complex_t[noise_type] for d in data]) for + noise_type in ['tr', 'rot', 'tor']] + sigma_index_tr = torch.round(complex_t_tr.cpu() * (10 - 1)).long() + sigma_index_rot = torch.round(complex_t_rot.cpu() * (10 - 1)).long() + sigma_index_tor = torch.round(complex_t_tor.cpu() * (10 - 1)).long() + meter_all.add( + [loss.cpu().detach(), tr_loss, rot_loss, tor_loss, tr_base_loss, rot_base_loss, tor_base_loss], + [sigma_index_tr, sigma_index_tr, sigma_index_rot, sigma_index_tor, sigma_index_tr, sigma_index_rot, + sigma_index_tor, sigma_index_tr]) + + except RuntimeError as e: + if 'out of memory' in str(e): + print('| WARNING: ran out of memory, skipping batch') + for p in model.parameters(): + if p.grad is not None: + del p.grad # free some memory + torch.cuda.empty_cache() + continue + elif 'Input mismatch' in str(e): + print('| WARNING: weird torch_cluster error, skipping batch') + for p in model.parameters(): + if p.grad is not None: + del p.grad # free some memory + torch.cuda.empty_cache() + continue + else: + raise e + + out = meter.summary() + if test_sigma_intervals > 0: out.update(meter_all.summary()) + return out + + +def inference_epoch(model, complex_graphs, device, t_to_sigma, args): + t_schedule = get_t_schedule(inference_steps=args.inference_steps) + tr_schedule, rot_schedule, tor_schedule = t_schedule, t_schedule, t_schedule + + dataset = ListDataset(complex_graphs) + loader = DataLoader(dataset=dataset, batch_size=1, shuffle=False) + rmsds = [] + + for orig_complex_graph in tqdm(loader): + data_list = [copy.deepcopy(orig_complex_graph)] + randomize_position(data_list, args.no_torsion, False, args.tr_sigma_max) + + predictions_list = None + failed_convergence_counter = 0 + while predictions_list == None: + try: + predictions_list, confidences = sampling(data_list=data_list, model=model.module if device.type=='cuda' else model, + inference_steps=args.inference_steps, + tr_schedule=tr_schedule, rot_schedule=rot_schedule, + tor_schedule=tor_schedule, + device=device, t_to_sigma=t_to_sigma, model_args=args) + except Exception as e: + if 'failed to converge' in str(e): + failed_convergence_counter += 1 + if failed_convergence_counter > 5: + print('| WARNING: SVD failed to converge 5 times - skipping the complex') + break + print('| WARNING: SVD failed to converge - trying again with a new sample') + else: + raise e + if failed_convergence_counter > 5: continue + if args.no_torsion: + orig_complex_graph['ligand'].orig_pos = (orig_complex_graph['ligand'].pos.cpu().numpy() + + orig_complex_graph.original_center.cpu().numpy()) + + filterHs = torch.not_equal(predictions_list[0]['ligand'].x[:, 0], 0).cpu().numpy() + + if isinstance(orig_complex_graph['ligand'].orig_pos, list): + orig_complex_graph['ligand'].orig_pos = orig_complex_graph['ligand'].orig_pos[0] + + ligand_pos = np.asarray( + [complex_graph['ligand'].pos.cpu().numpy()[filterHs] for complex_graph in predictions_list]) + orig_ligand_pos = np.expand_dims( + orig_complex_graph['ligand'].orig_pos[filterHs] - orig_complex_graph.original_center.cpu().numpy(), axis=0) + rmsd = np.sqrt(((ligand_pos - orig_ligand_pos) ** 2).sum(axis=2).mean(axis=1)) + rmsds.append(rmsd) + + rmsds = np.array(rmsds) + losses = {'rmsds_lt2': (100 * (rmsds < 2).sum() / len(rmsds)), + 'rmsds_lt5': (100 * (rmsds < 5).sum() / len(rmsds))} + return losses diff --git a/utils/utils.py b/utils/utils.py new file mode 100644 index 0000000000000000000000000000000000000000..975319f9c88c1117d07ed5da7564cae032c5a741 --- /dev/null +++ b/utils/utils.py @@ -0,0 +1,243 @@ +import os +import subprocess +import warnings +from datetime import datetime +import signal +from contextlib import contextmanager +import numpy as np +import torch +import yaml +from rdkit import Chem +from rdkit.Chem import RemoveHs, MolToPDBFile +from torch_geometric.nn.data_parallel import DataParallel + +from models.all_atom_score_model import TensorProductScoreModel as AAScoreModel +from models.score_model import TensorProductScoreModel as CGScoreModel +from utils.diffusion_utils import get_timestep_embedding +from spyrmsd import rmsd, molecule + + +def get_obrmsd(mol1_path, mol2_path, cache_name=None): + cache_name = datetime.now().strftime('date%d-%m_time%H-%M-%S.%f') if cache_name is None else cache_name + os.makedirs(".openbabel_cache", exist_ok=True) + if not isinstance(mol1_path, str): + MolToPDBFile(mol1_path, '.openbabel_cache/obrmsd_mol1_cache.pdb') + mol1_path = '.openbabel_cache/obrmsd_mol1_cache.pdb' + if not isinstance(mol2_path, str): + MolToPDBFile(mol2_path, '.openbabel_cache/obrmsd_mol2_cache.pdb') + mol2_path = '.openbabel_cache/obrmsd_mol2_cache.pdb' + with warnings.catch_warnings(): + warnings.simplefilter("ignore") + return_code = subprocess.run(f"obrms {mol1_path} {mol2_path} > .openbabel_cache/obrmsd_{cache_name}.rmsd", + shell=True) + print(return_code) + obrms_output = read_strings_from_txt(f".openbabel_cache/obrmsd_{cache_name}.rmsd") + rmsds = [line.split(" ")[-1] for line in obrms_output] + return np.array(rmsds, dtype=np.float) + + +def remove_all_hs(mol): + params = Chem.RemoveHsParameters() + params.removeAndTrackIsotopes = True + params.removeDefiningBondStereo = True + params.removeDegreeZero = True + params.removeDummyNeighbors = True + params.removeHigherDegrees = True + params.removeHydrides = True + params.removeInSGroups = True + params.removeIsotopes = True + params.removeMapped = True + params.removeNonimplicit = True + params.removeOnlyHNeighbors = True + params.removeWithQuery = True + params.removeWithWedgedBond = True + return RemoveHs(mol, params) + + +def read_strings_from_txt(path): + # every line will be one element of the returned list + with open(path) as file: + lines = file.readlines() + return [line.rstrip() for line in lines] + + +def save_yaml_file(path, content): + assert isinstance(path, str), f'path must be a string, got {path} which is a {type(path)}' + content = yaml.dump(data=content) + if '/' in path and os.path.dirname(path) and not os.path.exists(os.path.dirname(path)): + os.makedirs(os.path.dirname(path)) + with open(path, 'w') as f: + f.write(content) + + +def get_optimizer_and_scheduler(args, model, scheduler_mode='min'): + optimizer = torch.optim.Adam(filter(lambda p: p.requires_grad, model.parameters()), lr=args.lr, weight_decay=args.w_decay) + + if args.scheduler == 'plateau': + scheduler = torch.optim.lr_scheduler.ReduceLROnPlateau(optimizer, mode=scheduler_mode, factor=0.7, + patience=args.scheduler_patience, min_lr=args.lr / 100) + else: + print('No scheduler') + scheduler = None + + return optimizer, scheduler + + +def get_model(args, device, t_to_sigma, no_parallel=False, confidence_mode=False): + if 'all_atoms' in args and args.all_atoms: + model_class = AAScoreModel + else: + model_class = CGScoreModel + + timestep_emb_func = get_timestep_embedding( + embedding_type=args.embedding_type, + embedding_dim=args.sigma_embed_dim, + embedding_scale=args.embedding_scale) + + lm_embedding_type = None + if args.esm_embeddings_path is not None: lm_embedding_type = 'esm' + + model = model_class(t_to_sigma=t_to_sigma, + device=device, + no_torsion=args.no_torsion, + timestep_emb_func=timestep_emb_func, + num_conv_layers=args.num_conv_layers, + lig_max_radius=args.max_radius, + scale_by_sigma=args.scale_by_sigma, + sigma_embed_dim=args.sigma_embed_dim, + ns=args.ns, nv=args.nv, + distance_embed_dim=args.distance_embed_dim, + cross_distance_embed_dim=args.cross_distance_embed_dim, + batch_norm=not args.no_batch_norm, + dropout=args.dropout, + use_second_order_repr=args.use_second_order_repr, + cross_max_distance=args.cross_max_distance, + dynamic_max_cross=args.dynamic_max_cross, + lm_embedding_type=lm_embedding_type, + confidence_mode=confidence_mode, + num_confidence_outputs=len( + args.rmsd_classification_cutoff) + 1 if 'rmsd_classification_cutoff' in args and isinstance( + args.rmsd_classification_cutoff, list) else 1) + + if device.type == 'cuda' and not no_parallel: + model = DataParallel(model) + model.to(device) + return model + + +def get_symmetry_rmsd(mol, coords1, coords2, mol2=None): + with time_limit(10): + mol = molecule.Molecule.from_rdkit(mol) + mol2 = molecule.Molecule.from_rdkit(mol2) if mol2 is not None else mol2 + mol2_atomicnums = mol2.atomicnums if mol2 is not None else mol.atomicnums + mol2_adjacency_matrix = mol2.adjacency_matrix if mol2 is not None else mol.adjacency_matrix + RMSD = rmsd.symmrmsd( + coords1, + coords2, + mol.atomicnums, + mol2_atomicnums, + mol.adjacency_matrix, + mol2_adjacency_matrix, + ) + return RMSD + + +class TimeoutException(Exception): pass + + +@contextmanager +def time_limit(seconds): + def signal_handler(signum, frame): + raise TimeoutException("Timed out!") + + signal.signal(signal.SIGALRM, signal_handler) + signal.alarm(seconds) + try: + yield + finally: + signal.alarm(0) + + +class ExponentialMovingAverage: + """ from https://github.com/yang-song/score_sde_pytorch/blob/main/models/ema.py + Maintains (exponential) moving average of a set of parameters. """ + + def __init__(self, parameters, decay, use_num_updates=True): + """ + Args: + parameters: Iterable of `torch.nn.Parameter`; usually the result of + `model.parameters()`. + decay: The exponential decay. + use_num_updates: Whether to use number of updates when computing + averages. + """ + if decay < 0.0 or decay > 1.0: + raise ValueError('Decay must be between 0 and 1') + self.decay = decay + self.num_updates = 0 if use_num_updates else None + self.shadow_params = [p.clone().detach() + for p in parameters if p.requires_grad] + self.collected_params = [] + + def update(self, parameters): + """ + Update currently maintained parameters. + Call this every time the parameters are updated, such as the result of + the `optimizer.step()` call. + Args: + parameters: Iterable of `torch.nn.Parameter`; usually the same set of + parameters used to initialize this object. + """ + decay = self.decay + if self.num_updates is not None: + self.num_updates += 1 + decay = min(decay, (1 + self.num_updates) / (10 + self.num_updates)) + one_minus_decay = 1.0 - decay + with torch.no_grad(): + parameters = [p for p in parameters if p.requires_grad] + for s_param, param in zip(self.shadow_params, parameters): + s_param.sub_(one_minus_decay * (s_param - param)) + + def copy_to(self, parameters): + """ + Copy current parameters into given collection of parameters. + Args: + parameters: Iterable of `torch.nn.Parameter`; the parameters to be + updated with the stored moving averages. + """ + parameters = [p for p in parameters if p.requires_grad] + for s_param, param in zip(self.shadow_params, parameters): + if param.requires_grad: + param.data.copy_(s_param.data) + + def store(self, parameters): + """ + Save the current parameters for restoring later. + Args: + parameters: Iterable of `torch.nn.Parameter`; the parameters to be + temporarily stored. + """ + self.collected_params = [param.clone() for param in parameters] + + def restore(self, parameters): + """ + Restore the parameters stored with the `store` method. + Useful to validate the model with EMA parameters without affecting the + original optimization process. Store the parameters before the + `copy_to` method. After validation (or model saving), use this to + restore the former parameters. + Args: + parameters: Iterable of `torch.nn.Parameter`; the parameters to be + updated with the stored parameters. + """ + for c_param, param in zip(self.collected_params, parameters): + param.data.copy_(c_param.data) + + def state_dict(self): + return dict(decay=self.decay, num_updates=self.num_updates, + shadow_params=self.shadow_params) + + def load_state_dict(self, state_dict, device): + self.decay = state_dict['decay'] + self.num_updates = state_dict['num_updates'] + self.shadow_params = [tensor.to(device) for tensor in state_dict['shadow_params']] diff --git a/utils/visualise.py b/utils/visualise.py new file mode 100644 index 0000000000000000000000000000000000000000..fc6554296ed9a394a37646c79fa3208828eff8bd --- /dev/null +++ b/utils/visualise.py @@ -0,0 +1,52 @@ +from rdkit.Chem.rdmolfiles import MolToPDBBlock, MolToPDBFile +import rdkit.Chem +from rdkit import Geometry +from collections import defaultdict +import copy +import numpy as np +import torch + + +class PDBFile: + def __init__(self, mol): + self.parts = defaultdict(dict) + self.mol = copy.deepcopy(mol) + [self.mol.RemoveConformer(j) for j in range(mol.GetNumConformers()) if j] + def add(self, coords, order, part=0, repeat=1): + if type(coords) in [rdkit.Chem.Mol, rdkit.Chem.RWMol]: + block = MolToPDBBlock(coords).split('\n')[:-2] + self.parts[part][order] = {'block': block, 'repeat': repeat} + return + elif type(coords) is np.ndarray: + coords = coords.astype(np.float64) + elif type(coords) is torch.Tensor: + coords = coords.double().numpy() + for i in range(coords.shape[0]): + self.mol.GetConformer(0).SetAtomPosition(i, Geometry.Point3D(coords[i, 0], coords[i, 1], coords[i, 2])) + block = MolToPDBBlock(self.mol).split('\n')[:-2] + self.parts[part][order] = {'block': block, 'repeat': repeat} + + def write(self, path=None, limit_parts=None): + is_first = True + str_ = '' + for part in sorted(self.parts.keys()): + if limit_parts and part >= limit_parts: + break + part = self.parts[part] + keys_positive = sorted(filter(lambda x: x >=0, part.keys())) + keys_negative = sorted(filter(lambda x: x < 0, part.keys())) + keys = list(keys_positive) + list(keys_negative) + for key in keys: + block = part[key]['block'] + times = part[key]['repeat'] + for _ in range(times): + if not is_first: + block = [line for line in block if 'CONECT' not in line] + is_first = False + str_ += 'MODEL\n' + str_ += '\n'.join(block) + str_ += '\nENDMDL\n' + if not path: + return str_ + with open(path, 'w') as f: + f.write(str_) \ No newline at end of file diff --git a/visualizations/README.md b/visualizations/README.md new file mode 100644 index 0000000000000000000000000000000000000000..0675fb01e8b5d5a8952031bf40de90b89dcfcf40 --- /dev/null +++ b/visualizations/README.md @@ -0,0 +1,14 @@ +## Visualizations of complexes that were unseen during training. EquiBind (cyan), DockDiff highest confidence sample (red), all other DockDiff samples (orange), and the crystal structure (green). + +Complex 6agt: +![Alt Text](example_6agt_symmetric.gif) + +Complex 6dz3: +![Alt Text](example_6dz3_symmetric.gif) + +Complex 6gdy: +![Alt Text](example_6gdy_symmetric.gif) + +Complex 6ckl: +![Alt Text](example_6ckl_symmetric.gif) + diff --git a/visualizations/overview.png b/visualizations/overview.png new file mode 100644 index 0000000000000000000000000000000000000000..e89749c769eebe3073dae870743a78a4178e8106 Binary files /dev/null and b/visualizations/overview.png differ diff --git a/workdir/paper_confidence_model/best_model_epoch75.pt b/workdir/paper_confidence_model/best_model_epoch75.pt new file mode 100644 index 0000000000000000000000000000000000000000..8dece97fadd71dc430bee98a59f9879df3dd9f8d --- /dev/null +++ b/workdir/paper_confidence_model/best_model_epoch75.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:18d0fcc97fc55436786db02305ac61c734ad682aa5f8dee601555369c8461a57 +size 19312669 diff --git a/workdir/paper_confidence_model/model_parameters.yml b/workdir/paper_confidence_model/model_parameters.yml new file mode 100644 index 0000000000000000000000000000000000000000..2b6cd415d398bbcb409734c1bccf478b088d40f4 --- /dev/null +++ b/workdir/paper_confidence_model/model_parameters.yml @@ -0,0 +1,85 @@ +all_atoms: true +atom_max_neighbors: 8 +atom_radius: 5 +balance: false +batch_size: 16 +best_model_save_frequency: 5 +c_alpha_max_neighbors: 24 +cache_creation_id: 1 +cache_ids_to_combine: +- '1' +- '2' +- '3' +- '4' +cache_path: data/cache +ckpt: best_model.pt +confidence_dropout: 0.0 +confidence_loss_weigth: 1 +confidence_no_batchnorm: false +confidence_weight: 0.33 +config: null +cross_distance_embed_dim: 32 +cross_max_distance: 80 +data_dir: data/PDBBind_processed/ +distance_embed_dim: 32 +dropout: 0.1 +dynamic_max_cross: true +embedding_scale: 10000 +embedding_type: sinusoidal +esm_embeddings_path: data/esm2_3billion_embeddings.pt +high_confidence_threshold: 5.0 +include_confidence_prediction: false +inference_steps: 20 +limit_complexes: 0 +lm_embeddings_path: null +log_dir: workdir +lr: 0.0003 +main_metric: loss +main_metric_goal: min +matching_maxiter: 20 +matching_popsize: 20 +max_lig_size: null +max_radius: 5.0 +model_save_frequency: 0 +n_epochs: 100 +no_batch_norm: false +no_torsion: false +ns: 24 +num_conformers: 1 +num_conv_layers: 5 +num_workers: 1 +nv: 6 +original_model_dir: workdir/temp_restart_ema_ESM2emb_tr34 +project: diffdock_confidence +receptor_radius: 15.0 +remove_hs: true +restart_dir: null +rmsd_classification_cutoff: +- 2.0 +rmsd_prediction: false +rot_sigma_max: 1.55 +rot_sigma_min: 0.03 +rot_weight: 0.33 +run_name: confidencetrain_samples28_FILTERFROM_ema_ESM2emb_tr34 +samples_per_complex: 7 +scale_by_sigma: true +scheduler: plateau +scheduler_patience: 50 +sigma_embed_dim: 32 +split_test: data/splits/timesplit_test +split_train: data/splits/timesplit_no_lig_overlap_train +split_val: data/splits/timesplit_no_lig_overlap_val +tor_sigma_max: 3.14 +tor_sigma_min: 0.0314 +tor_sigma_schedule: expbeta +tor_weight: 0.33 +tr_only_confidence: true +tr_sigma_max: 34.0 +tr_sigma_min: 0.1 +tr_weight: 0.33 +train_sampling: linear +transfer_weights: false +use_original_model_cache: false +use_second_order_repr: false +w_decay: 0.0 +wandb: true diff --git a/workdir/paper_score_model/best_ema_inference_epoch_model.pt b/workdir/paper_score_model/best_ema_inference_epoch_model.pt new file mode 100644 index 0000000000000000000000000000000000000000..4da2d624767347fbe13061caf5481fe01bef6c36 --- /dev/null +++ b/workdir/paper_score_model/best_ema_inference_epoch_model.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:223bb103be8ff9eba3a04983f4c9cc3a36e33e626c156918dba440c04fd97e01 +size 81161885 diff --git a/workdir/paper_score_model/model_parameters.yml b/workdir/paper_score_model/model_parameters.yml new file mode 100644 index 0000000000000000000000000000000000000000..ad594c6a5b3c10499fbe02c0a3263fbad3ce66e1 --- /dev/null +++ b/workdir/paper_score_model/model_parameters.yml @@ -0,0 +1,83 @@ +all_atoms: false +atom_max_neighbors: 8 +atom_radius: 5 +batch_size: 16 +c_alpha_max_neighbors: 24 +cache_path: /data/rsg/nlp/hstark/ligbind/data/cacheNew +confidence_dropout: 0.0 +confidence_no_batchnorm: false +config: null +cross_distance_embed_dim: 64 +cross_max_distance: 80 +cudnn_benchmark: true +data_dir: data/PDBBind_processed/ +dataset: pdbbind +distance_embed_dim: 64 +dropout: 0.1 +dynamic_max_cross: true +ema_rate: 0.999 +embedding_scale: 10000 +embedding_type: sinusoidal +esm_embeddings_path: data/esm2_3billion_embeddings.pt +high_confidence_threshold: 5.0 +include_confidence_prediction: false +inf_pocket_cutoff: 5 +inf_pocket_knowledge: false +inference_earlystop_goal: max +inference_earlystop_metric: valinf_rmsds_lt2 +inference_steps: 20 +limit_complexes: 0 +lm_embeddings_path: null +log_dir: workdir +lr: 0.001 +matching_maxiter: 20 +matching_popsize: 20 +max_lig_size: null +max_radius: 5.0 +multiplicity: 1 +n_epochs: 850 +no_batch_norm: false +no_torsion: false +norm_by_sigma: false +not_full_dataset: false +ns: 48 +num_conformers: 1 +num_conv_layers: 6 +num_dataloader_workers: 1 +num_gpus: 1 +num_inference_complexes: 500 +num_workers: 1 +nv: 10 +odd_parity: false +pin_memory: true +pretrained_model: null +project: diffdock_train +receptor_radius: 15.0 +remove_hs: true +restart_dir: null +rot_sigma_max: 1.55 +rot_sigma_min: 0.03 +rot_weight: 0.33 +run_name: big_ema_ESM2emb +scale_by_sigma: true +scheduler: plateau +scheduler_patience: 30 +sigma_embed_dim: 64 +split_test: data/splits/timesplit_test +split_train: data/splits/timesplit_no_lig_overlap_train +split_val: data/splits/timesplit_no_lig_overlap_val +test_sigma_intervals: true +tor_sigma_max: 3.14 +tor_sigma_min: 0.0314 +tor_weight: 0.33 +tr_only_confidence: true +tr_sigma_max: 19.0 +tr_sigma_min: 0.1 +tr_weight: 0.33 +train_inference_freq: null +train_sampling: linear +use_ema: true +use_second_order_repr: false +val_inference_freq: 5 +w_decay: 0.0 +wandb: true