Mercurial > repos > bgruening > xchem_transfs_scoring
changeset 0:de29b4f35536 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
| author | bgruening |
|---|---|
| date | Fri, 27 Mar 2020 09:18:53 -0400 |
| parents | |
| children | 8d9c8ba2ec86 |
| files | README.txt server/transfs.py server/transfs.xml test-data/ligands.sdf test-data/receptor.pdb transfs.py transfs.xml |
| diffstat | 7 files changed, 4036 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/README.txt Fri Mar 27 09:18:53 2020 -0400 @@ -0,0 +1,27 @@ +THIS TOOL WILL NOT RUN AT PRESENT. + +The tool is 'work in progress' and needs at least the following sorting out: + +1. Execution environment + +Current the xchem_deep_score.py code can be run in the informaticsmatters/deep-app-ubuntu-1604:latest +container (see instructions at the top of the python file for doing so). The Galaxy execution environment needs +to define to run as this docker container. +Alternatively a conda environment could potentially be created but the dependencies are very complex and +some components need to be built from source. +Details for the dependencies are mostly described in the GitHub repo for the docker image: +https://github.com/InformaticsMatters/dls-deep/tree/ubuntu + +2. GPU availability + +The code must run in an environment with a GPU and with the CUDA drivers. +The docker image mentioned above has everything that is needed and will run on a GPU enabled environment +(a special version of Docker on the host machine is needed that supports GPUs). + +Only the predictions need a GPU. The prior and latter steps run on CPU. Without a GPU you can specify the --mock +option which uses random numbers for the predicted scores. + +3. Associated Python scripts. + +The docker image contains additional python scripts (primarily /train/fragalysis_test_files/predict.py) +that are needed. If not running in a container these will need to be made available. \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/server/transfs.py Fri Mar 27 09:18:53 2020 -0400 @@ -0,0 +1,322 @@ +# Create dir containing ligands.sdf and protein.pdb +# Enter docker container like this: +# docker run -it --rm --gpus all -v $PWD:/root/train/fragalysis_test_files/work:Z informaticsmatters/deep-app-ubuntu-1604:latest bash +# +# Now inside the container run like this: +# mkdir /tmp/work +# rm -rf /tmp/work/* && python3 work/transfs.py -i work/test-data/ligands.sdf -r work/test-data/receptor.pdb -d 2 -w /tmp/work +# +# If testing with no GPU you can use the --mock option to generate random scores +# +# Start container for testing like this: +# docker run -it --rm -v $PWD:$PWD:Z -w $PWD informaticsmatters/deep-app-ubuntu-1604:latest bash +# Inside container test like this: +# mkdir /tmp/work +# cd chemicaltoolbox/xchem-deep +# rm -rf /tmp/work/* && python3 transfs.py -i test-data/ligands.sdf -r test-data/receptor.pdb -d 2 -w /tmp/work --mock +# + +import argparse, os, sys, math +import subprocess +import random +from openbabel import pybel + +types_file_name = 'inputs.types' +types_file_name = 'inputs.types' +predict_file_name = 'predictions.txt' +work_dir = '.' +paths = None +inputs_protein = [] +inputs_ligands = [] + + +def log(*args, **kwargs): + """Log output to STDERR + """ + print(*args, file=sys.stderr, ** kwargs) + +def write_raw_inputs(receptor_pdb, ligands_sdf, distance): + """ + Analyses the PDB file for waters that clash with each ligand in the SDF and writes out: + 1. a PDB file named like receptor-123-543.pdb where the numeric parts are the waters that have been omitted + 2. a corresponding directory named like receptor-123-543 + 3. an SDF named like receptor-123-543/ligands.sdf containing those ligands that correspond to that receptor. + :param receptor_pdb: A PDB file without the ligand but with the crystallographic waters + :param ligands_sdf: A SDF with the docked poses + :param distance: The distance to consider when removing waters. Only heavy atoms in the ligand are considered. + :return: + """ + + global work_dir + global inputs_protein + global inputs_ligands + global paths + + + log("Writing data to", work_dir) + if not os.path.isdir(work_dir): + os.mkdir(work_dir) + + receptor_file = os.path.basename(receptor_pdb) + + sdf_writers = {} + paths = [] + + # read the receptor once as we'll need to process it many times + with open(receptor_pdb, 'r') as f: + lines = f.readlines() + + count = 0 + for mol in pybel.readfile("sdf", ligands_sdf): + count += 1 + if count % 50000 == 0: + log('Processed', count) + + try: + # print("Processing mol", mol.title) + + clone = pybel.Molecule(mol) + clone.removeh() + + coords = [] + for atom in clone.atoms: + coords.append(atom.coords) + + watnumcode = '' + + # getting receptor without waters that will clash with ligand + new_receptor_pdb = [] + for line in lines: + if line[17:20] == 'HOH': + x, y, z = float(line[30:39]), float(line[39:46]), float(line[46:55]) + distances = [] + for i in coords: + distances.append(math.sqrt((x-i[0])**2 + (y-i[1])**2 + (z-i[2])**2)) # calculates distance based on cartesian coordinates + if min(distances) > distance: # if all distances are larger than 2.0A, then molecule makes it to new file + new_receptor_pdb.append(line) + else: + watnum = line[23:28].strip() + # print("Skipped water " + watnum) + watnumcode += '-' + watnum + if line[17:20] != 'LIG' and line[17:20] != 'HOH': # ligand lines are also removed + new_receptor_pdb.append(line) + + + name = receptor_file[0:-4] + watnumcode + # print('CODE:', name) + mol.data['TransFSReceptor'] = name + + + if watnumcode not in sdf_writers: + # we've not yet encountered this combination of waters so need to write the PDB file + + dir = os.path.sep.join([work_dir, name]) + log('WRITING to :', dir) + + os.mkdir(dir) + paths.append(dir) + + sdf_writers[watnumcode] = pybel.Outputfile("sdf", os.path.sep.join([dir, 'ligands.sdf'])) + + # writing into new pdb file + receptor_writer = open(os.path.sep.join([work_dir, name + '.pdb']), "w+") + for line in new_receptor_pdb: + receptor_writer.write(str(line)) + receptor_writer.close() + + # write the molecule to the corresponding SDF file + sdf_out = sdf_writers[watnumcode] + sdf_out.write(mol) + + except Exception as e: + log('Failed to handle molecule: '+ str(e)) + continue + + for writer in sdf_writers.values(): + writer.close() + + log('Wrote', count, 'molecules and', len(sdf_writers), 'proteins') + +def write_inputs(protein_file, ligands_file, distance): + """ + Runs gninatyper on the proteins and ligands and generates the input.types file that will tell the predictor + what ligands correspond to what proteins. + + :param protein_file: + :param ligands_file: + :param distance: + :return: + """ + + global types_file_name + global work_dir + global inputs_protein + global inputs_ligands + global prepared_ligands + + write_raw_inputs(protein_file, ligands_file, distance) + + types_path = os.path.sep.join([work_dir, types_file_name]) + log("Writing types to", types_path) + with open(types_path, 'w') as types_file: + + for path in paths: + + log("Gninatyping ligands in", path) + + ligands_dir = os.path.sep.join([path, 'ligands']) + os.mkdir(ligands_dir) + + cmd1 = ['gninatyper', os.path.sep.join([path, 'ligands.sdf']), os.path.sep.join([ligands_dir, 'ligand'])] + log('CMD:', cmd1) + exit_code = subprocess.call(cmd1) + log("Status:", exit_code) + if exit_code: + raise Exception("Failed to write ligands") + ligand_gninatypes = os.listdir(os.path.sep.join([path, 'ligands'])) + + log("Gninatyping proteins in", path) + + proteins_dir = os.path.sep.join([path, 'proteins']) + os.mkdir(proteins_dir) + + cmd2 = ['gninatyper', path + '.pdb', os.path.sep.join([proteins_dir, 'protein'])] + log('CMD:', cmd2) + exit_code = subprocess.call(cmd2) + log("Status:", exit_code) + if exit_code: + raise Exception("Failed to write proteins") + protein_gninatypes = os.listdir(os.path.sep.join([path, 'proteins'])) + + num_proteins = 0 + num_ligands = 0 + + for protein in protein_gninatypes: + num_proteins += 1 + num_ligands = 0 + inputs_protein.append(protein) + inputs_protein.append(os.path.sep.join([path, 'proteins', protein])) + for ligand in ligand_gninatypes: + num_ligands += 1 + log("Handling", protein, ligand) + inputs_ligands.append(os.path.sep.join([path, 'ligands', ligand])) + line = "0 {0}{3}proteins{3}{1} {0}{3}ligands{3}{2}\n".format(path, protein, ligand, os.path.sep) + types_file.write(line) + + return num_proteins, num_ligands + + +def generate_predictions_filename(work_dir, predict_file_name): + return "{0}{1}{2}".format(work_dir, os.path.sep, predict_file_name) + + +def run_predictions(): + global types_file_name + global predict_file_name + global work_dir + # python3 scripts/predict.py -m resources/dense.prototxt -w resources/weights.caffemodel -i work_0/test_set.types >> work_0/caffe_output/predictions.txt + cmd1 = ['python3', '/train/fragalysis_test_files/scripts/predict.py', + '-m', '/train/fragalysis_test_files/resources/dense.prototxt', + '-w', '/train/fragalysis_test_files/resources/weights.caffemodel', + '-i', os.path.sep.join([work_dir, types_file_name]), + '-o', os.path.sep.join([work_dir, predict_file_name])] + log("CMD:", cmd1) + subprocess.call(cmd1) + + +def mock_predictions(): + global work_dir + global predict_file_name + + log("WARNING: generating mock results instead of running on GPU") + outfile = generate_predictions_filename(work_dir, predict_file_name) + count = 0 + with open(outfile, 'w') as predictions: + for path in paths: + log("Reading", path) + protein_gninatypes = os.listdir(os.path.sep.join([path, 'proteins'])) + ligand_gninatypes = os.listdir(os.path.sep.join([path, 'ligands'])) + for protein in protein_gninatypes: + for ligand in ligand_gninatypes: + count += 1 + score = random.random() + line = "{0} | 0 {1}{4}proteins{4}{2} {1}{4}ligands{4}{3}\n".format(score, path, protein, ligand, + os.path.sep) + # log("Writing", line) + predictions.write(line) + + log('Wrote', count, 'mock predictions') + + +def read_predictions(): + global predict_file_name + global work_dir + scores = {} + with open("{0}{1}{2}".format(work_dir, os.path.sep, predict_file_name), 'r') as input: + for line in input: + # log(line) + tokens = line.split() + if len(tokens) == 5 and tokens[1] == '|': + # log(len(tokens), tokens[0], tokens[3], tokens[4]) + record_no = inputs_ligands.index(tokens[4]) + if record_no is not None: + # log(record_no, tokens[0]) + scores[record_no] = tokens[0] + log("Found", len(scores), "scores") + return scores + + +def patch_scores_sdf(outfile, scores): + + counter = 0 + sdf_path = "{0}{1}{2}".format(work_dir, os.path.sep, outfile) + log("Writing results to {0}".format(sdf_path)) + sdf_file = pybel.Outputfile("sdf", sdf_path) + + for path in paths: + for mol in pybel.readfile("sdf", os.path.sep.join([path, 'ligands.sdf'])): + if counter in scores: + score = scores[counter] + # og("Score for record {0} is {1}".format(counter, score)) + mol.data['TransFSScore'] = score + sdf_file.write(mol) + else: + log("No score found for record", counter) + counter += 1 + sdf_file.close() + + +def execute(ligands_sdf, protein, outfile, distance, mock=False): + + write_inputs(protein, ligands_sdf, distance) + if mock: + mock_predictions() + else: + run_predictions() + scores = read_predictions() + patch_scores_sdf(outfile, scores) + + +def main(): + global work_dir + + parser = argparse.ArgumentParser(description='XChem deep - pose scoring') + + parser.add_argument('-i', '--input', help="SDF containing the poses to score)") + parser.add_argument('-r', '--receptor', help="Receptor file for scoring (PDB format)") + parser.add_argument('-d', '--distance', type=float, default=2.0, help="Cuttoff for removing waters") + parser.add_argument('-o', '--outfile', default='output.sdf', help="File name for results") + parser.add_argument('-w', '--work-dir', default=".", help="Working directory") + parser.add_argument('--mock', action='store_true', help='Generate mock scores rather than run on GPU') + + args = parser.parse_args() + log("XChem deep args: ", args) + + work_dir = args.work_dir + + execute(args.input, args.receptor, args.outfile, args.distance, mock=args.mock) + + +if __name__ == "__main__": + main() +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/server/transfs.xml Fri Mar 27 09:18:53 2020 -0400 @@ -0,0 +1,108 @@ +<tool id="xchem_transfs_scoring" name="XChem TransFS pose scoring" version="0.2.0"> + <description>using deep learning</description> + + <requirements> + <!--requirement type="package" version="3.0.0">openbabel</requirement--> + <!--requirement type="package" version="3.7">python</requirement--> + <!-- many other requirements are needed --> + <container type="docker">informaticsmatters/deep-app-ubuntu-1604:latest</container> + </requirements> + <command detect_errors="exit_code"><![CDATA[ + + cd /train/fragalysis_test_files/ && + mkdir workdir && + cd workdir && + + cp '$ligands' ligands.sdf && + cp '$receptor' receptor.pdb && + + ##mkdir -p /root/train/ && + ##ln -s /train/fragalysis_test_files/ /root/train/ && + + ##adduser centos --uid 1000 --quiet --no-create-home --system && + ##apt install sudo -y && + + ## mkdir -p ligands && + cd ../ && + python '$__tool_directory__/transfs.py' -i ./workdir/ligands.sdf -r ./workdir/receptor.pdb -d $distance -w /train/fragalysis_test_files/workdir && + ls -l && + ls -l workdir && + sudo -u ubuntu cp ./workdir/output.sdf '$output' && + head -n 10000 ./workdir/output.sdf && + + mkdir -p ./pdb && + cp -r ./workdir/receptor*.pdb ./pdb && + tar -cvhf archiv.tar ./pdb && + sudo -u ubuntu cp archiv.tar '$output_receptors' && + + sudo -u ubuntu cp ./workdir/predictions.txt '$predictions' + + + ]]></command> + + <inputs> + <param type="data" name="receptor" format="pdb" label="Receptor" help="Select a receptor (pdb format)."/> + <param type="data" name="ligands" format="sdf,mol" label="Ligands" help="Ligands (docked poses) in SDF format)"/> + <param name="distance" type="float" value="2.0" min="1.0" max="5.0" label="Distance to waters" help="Remove waters closer than this distance to any ligand heavy atom"/> + <param type="hidden" name="mock" value="" label="Mock calculations" help="Use random numbers instead of running on GPU"/> + </inputs> + <outputs> + <data name="output" format="sdf" label="XChem pose scoring on ${on_string}"/> + <data name="predictions" format="txt" label="Predictions on ${on_string}"/> + <data name="output_receptors" format="tar" label="Receptors ${on_string}"/> + + <!--collection name="pdb_files" type="list" label="PDB files with variable number of waters"> + <discover_datasets pattern="__name_and_ext__" directory="pdb" /> + </collection--> + </outputs> + + <tests> + <test> + <param name="receptor" value="receptor.pdb"/> + <param name="ligands" value="ligands.sdf"/> + <!--param name="mock" value="- -mock"/--> + <param name="distance" value="4.0"/> + <output name="output" ftype="sdf"> + <assert_contents> + <has_text text="TransFSReceptor"/> + <has_text text="TransFSScore"/> + </assert_contents> + </output> + <!--output_collection name="pdb_files" type="list" count="2" /--> + </test> + </tests> + <help><![CDATA[ + +.. class:: infomark + +This tool performs scoring of docked ligand poses using deep learning. +It uses the gnina and libmolgrid toolkits to perform the scoring to generate +a prediction for how good the pose is. + + +----- + +.. class:: infomark + +**Inputs** + +1. The protein receptor to dock into as a file in PDB format. This should have the ligand removed but retain the waters. +2. A set of ligand poses to score in SDF format. + +----- + +.. class:: infomark + +**Outputs** + +An SDF file is produced as output. The binding affinity scores are contained within the SDF file +as the TransFSScore property and the PDB file (with the waters that clash with the ligand removed) +that was used for the scoring as the TransFSReceptor property. +Values for the score range from 0 (poor binding) to 1 (good binding). + +A set of PDB files is also output, each one with different crystallographic waters removed. Each ligand is +examined against input PDB structure and the with waters that clash (any heavy atom of the ligand closer than +the 'distance' parameter being removed. The filenames are encoded with the water numbers that are removed. + + ]]></help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligands.sdf Fri Mar 27 09:18:53 2020 -0400 @@ -0,0 +1,1510 @@ +MolPort-002-851-943 + rDOCK(R) 3D +libRbt.so/2013.1/901 2013/11/27 + 19 20 0 0 0 0 0 0 0 0999 V2000 + 28.6216 -44.1866 73.3638 C 0 0 0 0 0 0 + 30.1353 -44.0328 73.4362 C 0 0 0 0 0 0 + 30.7597 -45.2722 73.8147 O 0 0 0 0 0 0 + 32.1148 -45.2860 73.9853 C 0 0 0 0 0 0 + 32.8758 -44.2937 74.5886 C 0 0 0 0 0 0 + 34.2640 -44.4447 74.6917 C 0 0 0 0 0 0 + 34.9396 -43.4382 75.2691 F 0 0 0 0 0 0 + 34.9421 -45.5768 74.2048 C 0 0 0 0 0 0 + 34.1425 -46.5638 73.5990 C 0 0 0 0 0 0 + 32.7560 -46.4133 73.4768 C 0 0 0 0 0 0 + 36.4169 -45.7333 74.2945 C 0 0 0 0 0 0 + 37.3030 -44.7299 73.8615 C 0 0 0 0 0 0 + 38.6916 -44.8971 73.9261 C 0 0 0 0 0 0 + 39.2314 -46.0682 74.4460 C 0 0 0 0 0 0 + 38.3836 -47.0720 74.8981 C 0 0 0 0 0 0 + 36.9964 -46.9076 74.8159 C 0 0 0 0 0 0 + 30.6590 -43.6789 72.0407 C 0 0 0 0 0 0 + 31.1658 -44.4817 71.2685 O 0 0 0 0 0 0 + 30.5050 -42.3687 71.7235 O 0 0 0 0 0 0 + 1 2 1 0 0 0 + 2 3 1 0 0 0 + 2 17 1 0 0 0 + 3 4 1 0 0 0 + 4 5 2 0 0 0 + 4 10 1 0 0 0 + 5 6 1 0 0 0 + 6 7 1 0 0 0 + 6 8 2 0 0 0 + 8 9 1 0 0 0 + 8 11 1 0 0 0 + 9 10 2 0 0 0 + 11 12 2 0 0 0 + 11 16 1 0 0 0 + 12 13 1 0 0 0 + 13 14 2 0 0 0 + 14 15 1 0 0 0 + 15 16 2 0 0 0 + 17 18 2 0 0 0 + 17 19 1 0 0 0 +M END +> <CHROM.1> +-177.01127901,-99.92003744,40.28785274,-50.56487888,33.82101420,-44.94803558 +73.75196667,2.86183962,-0.16145766,-0.25378100 + +> <Name> +MolPort-002-851-943 + +> <RI> +0 + +> <Rbt.Current_Directory> +/home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4 + +> <Rbt.Executable> +rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) + +> <Rbt.Library> +libRbt.so (2013.1, Build901 2013/11/27) + +> <Rbt.Parameter_File> +/rDock_2013.1/data/scripts/dock.prm + +> <Rbt.Receptor> +docking.prm + +> <SCORE> +-6.92904 + +> <SCORE.INTER> +-6.0525 + +> <SCORE.INTER.CONST> +1 + +> <SCORE.INTER.POLAR> 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/receptor.pdb Fri Mar 27 09:18:53 2020 -0400 @@ -0,0 +1,1640 @@ +HEADER ---- 26-MAY-17 1umyp +TITLE NUDT7A-x0129 +EXPDTA X-RAY DIFFRACTION +REMARK 2 +REMARK 2 RESOLUTION. 2.45 ANGSTROMS +REMARK 3 +REMARK 3 R VALUE 0.174 +REMARK 50 DEPOSITOR +REMARK 50 admin +REMARK 50 PROJECT +REMARK 50 NUDT7 +REMARK 50 STRUCFILE +REMARK 50 /dls/science/groups/proasis/Data/PPWEB/oxc1umyp.pdb.gz +REMARK 50 STRUCSOURCE +REMARK 50 oxc +HET ACT D 1 4 +HET ACT D 2 4 +HET DMS C 1 4 +HET DMS C 2 4 +CRYST1 125.992 125.992 41.625 90.00 90.00 120.00 P 3 2 1 0 +ATOM 1 N SER A 15 59.869 -59.274 94.881 1.00 76.84 N +ATOM 2 CA SER A 15 59.985 -57.783 94.828 1.00 71.13 C +ATOM 3 C SER A 15 58.610 -57.164 94.540 1.00 67.52 C +ATOM 4 O SER A 15 57.643 -57.893 94.314 1.00 65.98 O +ATOM 5 CB SER A 15 61.002 -57.390 93.761 1.00 66.24 C +ATOM 6 OG SER A 15 60.570 -57.811 92.472 1.00 67.23 O +ATOM 7 N MET A 16 58.539 -55.834 94.563 1.00 58.08 N +ATOM 8 CA MET A 16 57.293 -55.088 94.326 1.00 59.05 C +ATOM 9 C MET A 16 56.683 -55.346 92.933 1.00 60.19 C +ATOM 10 O MET A 16 55.452 -55.432 92.802 1.00 57.04 O +ATOM 11 CB MET A 16 57.515 -53.574 94.563 1.00 55.78 C +ATOM 12 CG MET A 16 56.673 -52.616 93.735 1.00 58.54 C +ATOM 13 SD MET A 16 56.941 -50.885 94.202 1.00 67.90 S +ATOM 14 CE MET A 16 58.554 -50.592 93.508 1.00 63.96 C +ATOM 15 N LEU A 17 57.526 -55.468 91.912 1.00 53.59 N +ATOM 16 CA LEU A 17 57.027 -55.566 90.550 1.00 55.31 C +ATOM 17 C LEU A 17 56.583 -56.984 90.257 1.00 55.34 C +ATOM 18 O LEU A 17 55.576 -57.195 89.583 1.00 50.16 O +ATOM 19 CB LEU A 17 58.079 -55.116 89.534 1.00 53.94 C +ATOM 20 CG LEU A 17 58.257 -53.602 89.470 1.00 56.21 C +ATOM 21 CD1 LEU A 17 59.299 -53.272 88.406 1.00 54.07 C +ATOM 22 CD2 LEU A 17 56.947 -52.872 89.190 1.00 55.51 C +ATOM 23 N ASP A 18 57.343 -57.937 90.783 1.00 53.67 N +ATOM 24 CA ASP A 18 57.063 -59.355 90.610 1.00 55.96 C +ATOM 25 C ASP A 18 55.817 -59.777 91.346 1.00 54.31 C +ATOM 26 O ASP A 18 55.071 -60.644 90.851 1.00 51.31 O +ATOM 27 CB ASP A 18 58.244 -60.213 91.111 1.00 63.00 C +ATOM 28 CG ASP A 18 59.374 -60.344 90.084 1.00 68.30 C +ATOM 29 OD1 ASP A 18 59.406 -59.615 89.060 1.00 65.22 O +ATOM 30 OD2 ASP A 18 60.238 -61.215 90.313 1.00 75.83 O +ATOM 31 N ASP A 19 55.625 -59.203 92.540 1.00 51.81 N +ATOM 32 CA ASP A 19 54.401 -59.389 93.315 1.00 54.58 C +ATOM 33 C ASP A 19 53.161 -58.848 92.558 1.00 48.17 C +ATOM 34 O ASP A 19 52.182 -59.582 92.412 1.00 43.63 O +ATOM 35 CB ASP A 19 54.528 -58.761 94.712 1.00 64.34 C +ATOM 36 CG ASP A 19 55.601 -59.459 95.597 1.00 73.54 C +ATOM 37 OD1 ASP A 19 56.010 -60.625 95.311 1.00 69.01 O +ATOM 38 OD2 ASP A 19 56.047 -58.812 96.580 1.00 74.57 O +ATOM 39 N ALA A 20 53.250 -57.621 92.027 1.00 39.46 N +ATOM 40 CA ALA A 20 52.188 -57.028 91.253 1.00 39.99 C +ATOM 41 C ALA A 20 51.777 -57.889 90.072 1.00 40.25 C +ATOM 42 O ALA A 20 50.583 -58.151 89.910 1.00 35.86 O +ATOM 43 CB ALA A 20 52.557 -55.647 90.771 1.00 39.41 C +ATOM 44 N LYS A 21 52.745 -58.347 89.277 1.00 40.37 N +ATOM 45 CA LYS A 21 52.457 -59.249 88.138 1.00 44.30 C +ATOM 46 C LYS A 21 51.734 -60.577 88.536 1.00 41.38 C +ATOM 47 O LYS A 21 50.758 -60.986 87.901 1.00 37.94 O +ATOM 48 CB LYS A 21 53.726 -59.586 87.360 1.00 49.00 C +ATOM 49 CG LYS A 21 54.303 -58.445 86.556 1.00 61.44 C +ATOM 50 CD LYS A 21 55.634 -58.824 85.868 1.00 72.16 C +ATOM 51 CE LYS A 21 56.875 -58.346 86.637 1.00 73.75 C +ATOM 52 NZ LYS A 21 58.003 -57.940 85.749 1.00 73.78 N +ATOM 53 N ALA A 22 52.212 -61.231 89.580 1.00 37.90 N +ATOM 54 CA ALA A 22 51.594 -62.468 90.048 1.00 40.35 C +ATOM 55 C ALA A 22 50.148 -62.216 90.535 1.00 39.35 C +ATOM 56 O ALA A 22 49.270 -62.988 90.208 1.00 37.53 O +ATOM 57 CB ALA A 22 52.440 -63.108 91.161 1.00 38.35 C +ATOM 58 N ARG A 23 49.908 -61.146 91.301 1.00 37.64 N +ATOM 59 CA ARG A 23 48.526 -60.790 91.699 1.00 40.47 C +ATOM 60 C ARG A 23 47.627 -60.611 90.483 1.00 37.55 C +ATOM 61 O ARG A 23 46.549 -61.197 90.426 1.00 36.67 O +ATOM 62 CB ARG A 23 48.462 -59.486 92.486 1.00 43.20 C +ATOM 63 CG ARG A 23 49.124 -59.496 93.838 1.00 48.25 C +ATOM 64 CD ARG A 23 48.352 -60.285 94.847 1.00 56.96 C +ATOM 65 NE ARG A 23 48.828 -59.932 96.190 1.00 68.23 N +ATOM 66 CZ ARG A 23 48.260 -59.056 97.023 1.00 66.72 C +ATOM 67 NH1 ARG A 23 47.149 -58.396 96.710 1.00 62.67 N +ATOM 68 NH2 ARG A 23 48.819 -58.840 98.200 1.00 69.91 N +ATOM 69 N LEU A 24 48.106 -59.804 89.532 1.00 34.58 N +ATOM 70 CA LEU A 24 47.371 -59.435 88.316 1.00 34.36 C +ATOM 71 C LEU A 24 47.037 -60.621 87.445 1.00 34.83 C +ATOM 72 O LEU A 24 45.976 -60.635 86.836 1.00 33.67 O +ATOM 73 CB LEU A 24 48.105 -58.367 87.482 1.00 31.00 C +ATOM 74 CG LEU A 24 48.168 -56.919 88.036 1.00 33.36 C +ATOM 75 CD1 LEU A 24 49.226 -56.038 87.359 1.00 32.66 C +ATOM 76 CD2 LEU A 24 46.815 -56.232 87.932 1.00 33.87 C +ATOM 77 N ARG A 25 47.919 -61.610 87.390 1.00 37.18 N +ATOM 78 CA ARG A 25 47.674 -62.798 86.565 1.00 42.43 C +ATOM 79 C ARG A 25 46.485 -63.639 87.042 1.00 40.54 C +ATOM 80 O ARG A 25 45.858 -64.281 86.239 1.00 41.31 O +ATOM 81 CB ARG A 25 48.933 -63.673 86.445 1.00 50.24 C +ATOM 82 CG ARG A 25 49.942 -63.075 85.472 1.00 57.10 C +ATOM 83 CD ARG A 25 51.197 -63.910 85.311 1.00 65.68 C +ATOM 84 NE ARG A 25 52.246 -63.099 84.663 1.00 75.04 N +ATOM 85 CZ ARG A 25 53.450 -62.808 85.174 1.00 77.39 C +ATOM 86 NH1 ARG A 25 53.839 -63.295 86.369 1.00 78.79 N +ATOM 87 NH2 ARG A 25 54.290 -62.032 84.469 1.00 73.19 N +ATOM 88 N LYS A 26 46.155 -63.585 88.327 1.00 41.88 N +ATOM 89 CA LYS A 26 45.030 -64.324 88.885 1.00 42.71 C +ATOM 90 C LYS A 26 43.684 -63.762 88.406 1.00 40.39 C +ATOM 91 O LYS A 26 42.689 -64.439 88.510 1.00 37.65 O +ATOM 92 CB LYS A 26 45.048 -64.309 90.425 1.00 49.05 C +ATOM 93 CG LYS A 26 46.384 -64.601 91.124 1.00 58.11 C +ATOM 94 CD LYS A 26 46.956 -66.001 90.901 1.00 66.09 C +ATOM 95 CE LYS A 26 46.827 -66.894 92.138 1.00 75.31 C +ATOM 96 NZ LYS A 26 47.457 -66.301 93.364 1.00 77.19 N +ATOM 97 N TYR A 27 43.644 -62.524 87.901 1.00 38.69 N +ATOM 98 CA TYR A 27 42.400 -61.916 87.466 1.00 36.75 C +ATOM 99 C TYR A 27 42.277 -61.829 85.930 1.00 35.52 C +ATOM 100 O TYR A 27 41.286 -61.266 85.405 1.00 34.85 O +ATOM 101 CB TYR A 27 42.231 -60.535 88.132 1.00 35.22 C +ATOM 102 CG TYR A 27 42.101 -60.598 89.644 1.00 35.27 C +ATOM 103 CD1 TYR A 27 43.225 -60.740 90.427 1.00 34.55 C +ATOM 104 CD2 TYR A 27 40.836 -60.514 90.298 1.00 36.92 C +ATOM 105 CE1 TYR A 27 43.140 -60.831 91.796 1.00 34.73 C +ATOM 106 CE2 TYR A 27 40.741 -60.600 91.696 1.00 37.11 C +ATOM 107 CZ TYR A 27 41.910 -60.758 92.436 1.00 37.83 C +ATOM 108 OH TYR A 27 41.922 -60.809 93.826 1.00 41.19 O +ATOM 109 N ASP A 28 43.258 -62.394 85.226 1.00 34.58 N +ATOM 110 CA ASP A 28 43.323 -62.362 83.765 1.00 39.35 C +ATOM 111 C ASP A 28 42.203 -63.243 83.211 1.00 46.04 C +ATOM 112 O ASP A 28 42.129 -64.428 83.530 1.00 44.68 O +ATOM 113 CB ASP A 28 44.678 -62.924 83.287 1.00 40.62 C +ATOM 114 CG ASP A 28 44.909 -62.767 81.769 1.00 43.72 C +ATOM 115 OD1 ASP A 28 44.216 -62.007 81.069 1.00 46.68 O +ATOM 116 OD2 ASP A 28 45.838 -63.390 81.270 1.00 49.55 O +ATOM 117 N ILE A 29 41.318 -62.659 82.416 1.00 49.53 N +ATOM 118 CA ILE A 29 40.295 -63.437 81.743 1.00 52.63 C +ATOM 119 C ILE A 29 40.730 -63.907 80.344 1.00 51.55 C +ATOM 120 O ILE A 29 40.001 -64.655 79.718 1.00 54.17 O +ATOM 121 CB ILE A 29 38.939 -62.686 81.697 1.00 58.55 C +ATOM 122 CG1 ILE A 29 38.957 -61.514 80.728 1.00 62.82 C +ATOM 123 CG2 ILE A 29 38.529 -62.208 83.092 1.00 60.31 C +ATOM 124 CD1 ILE A 29 37.671 -61.430 79.936 1.00 70.72 C +ATOM 125 N GLY A 30 41.894 -63.451 79.860 1.00 51.27 N +ATOM 126 CA GLY A 30 42.379 -63.734 78.498 1.00 50.94 C +ATOM 127 C GLY A 30 41.544 -63.207 77.315 1.00 53.51 C +ATOM 128 O GLY A 30 40.975 -62.086 77.347 1.00 49.35 O +ATOM 129 N GLY A 31 41.490 -64.017 76.250 1.00 49.94 N +ATOM 130 CA GLY A 31 40.732 -63.680 75.038 1.00 48.24 C +ATOM 131 C GLY A 31 39.321 -64.231 75.007 1.00 45.20 C +ATOM 132 O GLY A 31 38.641 -64.145 73.997 1.00 40.83 O +ATOM 133 N LYS A 32 38.893 -64.798 76.128 1.00 49.88 N +ATOM 134 CA LYS A 32 37.551 -65.388 76.313 1.00 50.48 C +ATOM 135 C LYS A 32 36.389 -64.604 75.636 1.00 48.01 C +ATOM 136 O LYS A 32 35.650 -65.184 74.852 1.00 47.85 O +ATOM 137 CB LYS A 32 37.330 -65.566 77.825 1.00 52.78 C +ATOM 138 CG LYS A 32 36.278 -66.569 78.227 1.00 59.77 C +ATOM 139 CD LYS A 32 36.391 -66.949 79.698 1.00 60.05 C +ATOM 140 CE LYS A 32 37.540 -67.906 79.946 1.00 65.70 C +ATOM 141 NZ LYS A 32 37.351 -68.629 81.225 1.00 66.67 N +ATOM 142 N TYR A 33 36.292 -63.290 75.890 1.00 45.21 N +ATOM 143 CA TYR A 33 35.230 -62.401 75.333 1.00 42.29 C +ATOM 144 C TYR A 33 35.615 -61.655 74.026 1.00 42.57 C +ATOM 145 O TYR A 33 34.818 -60.875 73.493 1.00 40.22 O +ATOM 146 CB TYR A 33 34.793 -61.381 76.421 1.00 41.51 C +ATOM 147 CG TYR A 33 33.934 -62.014 77.508 1.00 40.90 C +ATOM 148 CD1 TYR A 33 34.473 -62.928 78.401 1.00 40.74 C +ATOM 149 CD2 TYR A 33 32.572 -61.732 77.617 1.00 40.17 C +ATOM 150 CE1 TYR A 33 33.687 -63.541 79.381 1.00 43.59 C +ATOM 151 CE2 TYR A 33 31.780 -62.340 78.598 1.00 40.47 C +ATOM 152 CZ TYR A 33 32.338 -63.245 79.480 1.00 40.44 C +ATOM 153 OH TYR A 33 31.582 -63.886 80.450 1.00 38.75 O +ATOM 154 N SER A 34 36.807 -61.925 73.489 1.00 39.94 N +ATOM 155 CA SER A 34 37.360 -61.131 72.392 1.00 43.47 C +ATOM 156 C SER A 34 36.736 -61.354 71.009 1.00 46.20 C +ATOM 157 O SER A 34 36.883 -60.491 70.139 1.00 48.48 O +ATOM 158 CB SER A 34 38.862 -61.381 72.296 1.00 45.79 C +ATOM 159 OG SER A 34 39.154 -62.733 71.917 1.00 53.07 O +ATOM 160 N HIS A 35 36.061 -62.493 70.814 1.00 44.26 N +ATOM 161 CA HIS A 35 35.469 -62.854 69.526 1.00 49.79 C +ATOM 162 C HIS A 35 33.994 -62.438 69.352 1.00 52.30 C +ATOM 163 O HIS A 35 33.476 -62.478 68.248 1.00 55.58 O +ATOM 164 CB HIS A 35 35.685 -64.352 69.276 1.00 55.99 C +ATOM 165 CG HIS A 35 37.116 -64.763 69.472 1.00 66.63 C +ATOM 166 ND1 HIS A 35 38.151 -64.254 68.702 1.00 64.71 N +ATOM 167 CD2 HIS A 35 37.697 -65.563 70.398 1.00 69.90 C +ATOM 168 CE1 HIS A 35 39.299 -64.751 69.124 1.00 67.00 C +ATOM 169 NE2 HIS A 35 39.053 -65.550 70.149 1.00 77.48 N +ATOM 170 N LEU A 36 33.331 -62.000 70.414 1.00 46.22 N +ATOM 171 CA LEU A 36 31.934 -61.574 70.314 1.00 42.70 C +ATOM 172 C LEU A 36 31.763 -60.378 69.339 1.00 42.23 C +ATOM 173 O LEU A 36 32.631 -59.516 69.268 1.00 37.16 O +ATOM 174 CB LEU A 36 31.388 -61.210 71.716 1.00 39.77 C +ATOM 175 CG LEU A 36 31.260 -62.405 72.666 1.00 38.90 C +ATOM 176 CD1 LEU A 36 31.020 -61.960 74.083 1.00 39.89 C +ATOM 177 CD2 LEU A 36 30.159 -63.337 72.222 1.00 40.85 C +ATOM 178 N PRO A 37 30.628 -60.311 68.603 1.00 42.44 N +ATOM 179 CA PRO A 37 30.410 -59.276 67.547 1.00 39.81 C +ATOM 180 C PRO A 37 30.013 -57.853 68.051 1.00 39.94 C +ATOM 181 O PRO A 37 28.948 -57.318 67.702 1.00 42.02 O +ATOM 182 CB PRO A 37 29.288 -59.912 66.700 1.00 39.57 C +ATOM 183 CG PRO A 37 28.477 -60.692 67.684 1.00 39.58 C +ATOM 184 CD PRO A 37 29.487 -61.248 68.684 1.00 39.89 C +ATOM 185 N TYR A 38 30.858 -57.233 68.868 1.00 39.52 N +ATOM 186 CA TYR A 38 30.575 -55.867 69.340 1.00 36.09 C +ATOM 187 C TYR A 38 31.355 -54.821 68.529 1.00 33.66 C +ATOM 188 O TYR A 38 32.288 -55.170 67.818 1.00 28.48 O +ATOM 189 CB TYR A 38 30.971 -55.767 70.808 1.00 37.48 C +ATOM 190 CG TYR A 38 30.029 -56.436 71.776 1.00 37.03 C +ATOM 191 CD1 TYR A 38 28.884 -55.782 72.191 1.00 38.18 C +ATOM 192 CD2 TYR A 38 30.294 -57.701 72.302 1.00 35.54 C +ATOM 193 CE1 TYR A 38 28.017 -56.360 73.089 1.00 39.38 C +ATOM 194 CE2 TYR A 38 29.424 -58.295 73.211 1.00 36.25 C +ATOM 195 CZ TYR A 38 28.287 -57.613 73.606 1.00 37.38 C +ATOM 196 OH TYR A 38 27.392 -58.161 74.502 1.00 36.64 O +ATOM 197 N ASN A 39 30.978 -53.550 68.664 1.00 32.87 N +ATOM 198 CA ASN A 39 31.907 -52.425 68.430 1.00 36.94 C +ATOM 199 C ASN A 39 32.990 -52.421 69.512 1.00 33.83 C +ATOM 200 O ASN A 39 32.670 -52.338 70.679 1.00 33.81 O +ATOM 201 CB ASN A 39 31.172 -51.076 68.471 1.00 40.47 C +ATOM 202 CG ASN A 39 30.109 -50.974 67.392 1.00 44.76 C +ATOM 203 OD1 ASN A 39 30.343 -51.350 66.235 1.00 46.33 O +ATOM 204 ND2 ASN A 39 28.920 -50.508 67.770 1.00 50.13 N +ATOM 205 N LYS A 40 34.250 -52.486 69.109 1.00 32.57 N +ATOM 206 CA LYS A 40 35.358 -52.859 69.984 1.00 33.26 C +ATOM 207 C LYS A 40 36.365 -51.729 70.225 1.00 34.63 C +ATOM 208 O LYS A 40 36.851 -51.144 69.272 1.00 35.94 O +ATOM 209 CB LYS A 40 36.033 -54.108 69.407 1.00 34.74 C +ATOM 210 CG LYS A 40 35.180 -55.354 69.641 1.00 34.87 C +ATOM 211 CD LYS A 40 35.716 -56.642 69.057 1.00 34.95 C +ATOM 212 CE LYS A 40 36.988 -57.064 69.741 1.00 38.42 C +ATOM 213 NZ LYS A 40 36.908 -57.177 71.233 1.00 38.57 N +ATOM 214 N TYR A 41 36.615 -51.413 71.511 1.00 35.88 N +ATOM 215 CA TYR A 41 37.607 -50.423 71.990 1.00 33.87 C +ATOM 216 C TYR A 41 38.480 -51.135 73.012 1.00 33.61 C +ATOM 217 O TYR A 41 37.996 -52.075 73.664 1.00 32.71 O +ATOM 218 CB TYR A 41 36.947 -49.219 72.693 1.00 35.30 C +ATOM 219 CG TYR A 41 36.096 -48.368 71.802 1.00 37.14 C +ATOM 220 CD1 TYR A 41 34.861 -48.833 71.344 1.00 41.65 C +ATOM 221 CD2 TYR A 41 36.541 -47.123 71.349 1.00 40.76 C +ATOM 222 CE1 TYR A 41 34.077 -48.073 70.478 1.00 43.26 C +ATOM 223 CE2 TYR A 41 35.772 -46.354 70.475 1.00 41.56 C +ATOM 224 CZ TYR A 41 34.535 -46.831 70.051 1.00 45.18 C +ATOM 225 OH TYR A 41 33.737 -46.080 69.214 1.00 47.77 O +ATOM 226 N SER A 42 39.756 -50.707 73.136 1.00 30.74 N +ATOM 227 CA SER A 42 40.669 -51.159 74.189 1.00 28.09 C +ATOM 228 C SER A 42 41.258 -49.949 74.926 1.00 28.02 C +ATOM 229 O SER A 42 41.402 -48.869 74.344 1.00 26.87 O +ATOM 230 CB SER A 42 41.802 -52.020 73.645 1.00 30.45 C +ATOM 231 OG SER A 42 41.338 -53.186 72.976 1.00 33.65 O +ATOM 232 N VAL A 43 41.547 -50.130 76.225 1.00 28.46 N +ATOM 233 CA VAL A 43 42.272 -49.147 77.022 1.00 29.83 C +ATOM 234 C VAL A 43 43.439 -49.827 77.699 1.00 30.64 C +ATOM 235 O VAL A 43 43.378 -51.030 77.989 1.00 31.08 O +ATOM 236 CB VAL A 43 41.433 -48.383 78.092 1.00 30.64 C +ATOM 237 CG1 VAL A 43 40.329 -47.588 77.448 1.00 32.08 C +ATOM 238 CG2 VAL A 43 40.823 -49.302 79.122 1.00 31.72 C +ATOM 239 N LEU A 44 44.502 -49.035 77.910 1.00 30.54 N +ATOM 240 CA LEU A 44 45.672 -49.435 78.661 1.00 30.37 C +ATOM 241 C LEU A 44 45.679 -48.770 80.028 1.00 28.25 C +ATOM 242 O LEU A 44 45.547 -47.566 80.127 1.00 30.11 O +ATOM 243 CB LEU A 44 46.925 -49.026 77.893 1.00 30.48 C +ATOM 244 CG LEU A 44 48.258 -49.509 78.463 1.00 28.05 C +ATOM 245 CD1 LEU A 44 48.379 -51.001 78.331 1.00 28.81 C +ATOM 246 CD2 LEU A 44 49.446 -48.832 77.787 1.00 27.97 C +ATOM 247 N LEU A 45 45.843 -49.575 81.067 1.00 29.00 N +ATOM 248 CA LEU A 45 46.026 -49.109 82.443 1.00 30.00 C +ATOM 249 C LEU A 45 47.538 -49.159 82.724 1.00 28.65 C +ATOM 250 O LEU A 45 48.068 -50.229 83.021 1.00 28.47 O +ATOM 251 CB LEU A 45 45.250 -50.008 83.418 1.00 33.37 C +ATOM 252 CG LEU A 45 43.708 -49.864 83.541 1.00 37.04 C +ATOM 253 CD1 LEU A 45 43.036 -49.481 82.239 1.00 38.49 C +ATOM 254 CD2 LEU A 45 43.052 -51.127 84.060 1.00 39.21 C +ATOM 255 N PRO A 46 48.247 -48.031 82.562 1.00 27.90 N +ATOM 256 CA PRO A 46 49.706 -48.072 82.624 1.00 28.84 C +ATOM 257 C PRO A 46 50.267 -47.885 84.056 1.00 28.93 C +ATOM 258 O PRO A 46 49.991 -46.875 84.688 1.00 29.13 O +ATOM 259 CB PRO A 46 50.119 -46.921 81.689 1.00 29.05 C +ATOM 260 CG PRO A 46 48.867 -46.277 81.213 1.00 29.73 C +ATOM 261 CD PRO A 46 47.813 -46.674 82.207 1.00 29.77 C +ATOM 262 N LEU A 47 50.965 -48.904 84.564 1.00 29.50 N +ATOM 263 CA LEU A 47 51.579 -48.887 85.889 1.00 32.12 C +ATOM 264 C LEU A 47 53.026 -48.436 85.823 1.00 33.16 C +ATOM 265 O LEU A 47 53.813 -49.012 85.091 1.00 31.34 O +ATOM 266 CB LEU A 47 51.587 -50.266 86.519 1.00 33.16 C +ATOM 267 CG LEU A 47 50.273 -50.705 87.134 1.00 36.86 C +ATOM 268 CD1 LEU A 47 50.442 -52.147 87.589 1.00 39.05 C +ATOM 269 CD2 LEU A 47 49.842 -49.791 88.282 1.00 37.88 C +ATOM 270 N VAL A 48 53.359 -47.454 86.651 1.00 35.19 N +ATOM 271 CA VAL A 48 54.678 -46.841 86.715 1.00 37.27 C +ATOM 272 C VAL A 48 55.192 -46.934 88.148 1.00 34.93 C +ATOM 273 O VAL A 48 54.511 -46.472 89.059 1.00 32.33 O +ATOM 274 CB VAL A 48 54.554 -45.352 86.347 1.00 40.61 C +ATOM 275 CG1 VAL A 48 55.858 -44.605 86.591 1.00 45.11 C +ATOM 276 CG2 VAL A 48 54.148 -45.207 84.883 1.00 45.33 C +ATOM 277 N ALA A 49 56.387 -47.487 88.338 1.00 36.00 N +ATOM 278 CA ALA A 49 57.080 -47.455 89.656 1.00 40.78 C +ATOM 279 C ALA A 49 57.953 -46.203 89.850 1.00 41.66 C +ATOM 280 O ALA A 49 58.778 -45.918 89.024 1.00 47.69 O +ATOM 281 CB ALA A 49 57.915 -48.698 89.834 1.00 41.39 C +ATOM 282 N LYS A 50 57.776 -45.492 90.963 1.00 47.21 N +ATOM 283 CA LYS A 50 58.407 -44.190 91.228 1.00 47.99 C +ATOM 284 C LYS A 50 58.493 -44.028 92.765 1.00 49.56 C +ATOM 285 O LYS A 50 57.492 -44.229 93.467 1.00 43.65 O +ATOM 286 CB LYS A 50 57.517 -43.088 90.642 1.00 54.47 C +ATOM 287 CG LYS A 50 58.184 -42.001 89.829 1.00 62.72 C +ATOM 288 CD LYS A 50 58.317 -40.701 90.609 1.00 70.59 C +ATOM 289 CE LYS A 50 57.013 -39.911 90.657 1.00 75.12 C +ATOM 290 NZ LYS A 50 56.960 -39.021 91.852 1.00 74.77 N +ATOM 291 N GLU A 51 59.682 -43.696 93.284 1.00 49.40 N +ATOM 292 CA GLU A 51 59.904 -43.445 94.709 1.00 43.93 C +ATOM 293 C GLU A 51 59.518 -44.605 95.575 1.00 38.87 C +ATOM 294 O GLU A 51 59.008 -44.432 96.669 1.00 40.86 O +ATOM 295 CB GLU A 51 59.174 -42.185 95.171 1.00 51.40 C +ATOM 296 CG GLU A 51 59.653 -40.916 94.494 1.00 59.51 C +ATOM 297 CD GLU A 51 58.876 -39.686 94.933 1.00 70.89 C +ATOM 298 OE1 GLU A 51 58.842 -38.709 94.155 1.00 83.77 O +ATOM 299 OE2 GLU A 51 58.290 -39.682 96.044 1.00 78.42 O +ATOM 300 N GLY A 52 59.776 -45.797 95.081 1.00 38.77 N +ATOM 301 CA GLY A 52 59.422 -47.020 95.765 1.00 41.51 C +ATOM 302 C GLY A 52 57.955 -47.437 95.749 1.00 45.30 C +ATOM 303 O GLY A 52 57.615 -48.403 96.430 1.00 49.45 O +ATOM 304 N LYS A 53 57.097 -46.767 94.970 1.00 43.42 N +ATOM 305 CA LYS A 53 55.629 -46.994 95.016 1.00 48.49 C +ATOM 306 C LYS A 53 55.019 -47.138 93.617 1.00 42.79 C +ATOM 307 O LYS A 53 55.452 -46.471 92.675 1.00 38.98 O +ATOM 308 CB LYS A 53 54.954 -45.851 95.806 1.00 51.67 C +ATOM 309 CG LYS A 53 55.230 -45.971 97.310 1.00 61.93 C +ATOM 310 CD LYS A 53 54.971 -44.724 98.168 1.00 74.73 C +ATOM 311 CE LYS A 53 55.519 -43.407 97.604 1.00 80.53 C +ATOM 312 NZ LYS A 53 54.580 -42.709 96.664 1.00 82.31 N +ATOM 313 N LEU A 54 54.022 -48.009 93.465 1.00 41.84 N +ATOM 314 CA LEU A 54 53.314 -48.112 92.159 1.00 38.43 C +ATOM 315 C LEU A 54 52.386 -46.923 91.997 1.00 34.22 C +ATOM 316 O LEU A 54 51.773 -46.472 92.985 1.00 36.40 O +ATOM 317 CB LEU A 54 52.545 -49.421 92.020 1.00 37.44 C +ATOM 318 CG LEU A 54 53.373 -50.696 91.925 1.00 40.29 C +ATOM 319 CD1 LEU A 54 52.451 -51.902 91.970 1.00 42.52 C +ATOM 320 CD2 LEU A 54 54.248 -50.756 90.678 1.00 41.15 C +ATOM 321 N HIS A 55 52.327 -46.413 90.768 1.00 34.04 N +ATOM 322 CA HIS A 55 51.417 -45.326 90.330 1.00 35.28 C +ATOM 323 C HIS A 55 50.667 -45.726 89.035 1.00 35.27 C +ATOM 324 O HIS A 55 51.160 -46.561 88.285 1.00 32.70 O +ATOM 325 CB HIS A 55 52.224 -44.089 89.953 1.00 37.12 C +ATOM 326 CG HIS A 55 52.967 -43.459 91.087 1.00 37.38 C +ATOM 327 ND1 HIS A 55 54.070 -44.044 91.677 1.00 38.95 N +ATOM 328 CD2 HIS A 55 52.792 -42.270 91.703 1.00 35.72 C +ATOM 329 CE1 HIS A 55 54.506 -43.259 92.643 1.00 38.27 C +ATOM 330 NE2 HIS A 55 53.758 -42.172 92.669 1.00 38.23 N +ATOM 331 N LEU A 56 49.504 -45.110 88.776 1.00 34.13 N +ATOM 332 CA LEU A 56 48.820 -45.180 87.480 1.00 33.44 C +ATOM 333 C LEU A 56 49.001 -43.866 86.698 1.00 33.43 C +ATOM 334 O LEU A 56 48.935 -42.773 87.262 1.00 31.55 O +ATOM 335 CB LEU A 56 47.314 -45.443 87.652 1.00 34.80 C +ATOM 336 CG LEU A 56 46.856 -46.892 87.889 1.00 36.73 C +ATOM 337 CD1 LEU A 56 45.415 -46.965 88.403 1.00 40.12 C +ATOM 338 CD2 LEU A 56 46.955 -47.721 86.629 1.00 34.07 C +ATOM 339 N LEU A 57 49.175 -43.997 85.390 1.00 32.43 N +ATOM 340 CA LEU A 57 49.251 -42.871 84.458 1.00 34.60 C +ATOM 341 C LEU A 57 47.896 -42.577 83.762 1.00 35.03 C +ATOM 342 O LEU A 57 47.314 -43.484 83.137 1.00 31.31 O +ATOM 343 CB LEU A 57 50.316 -43.201 83.400 1.00 36.89 C +ATOM 344 CG LEU A 57 50.673 -42.152 82.342 1.00 40.14 C +ATOM 345 CD1 LEU A 57 52.143 -42.229 81.977 1.00 40.63 C +ATOM 346 CD2 LEU A 57 49.856 -42.360 81.074 1.00 43.79 C +ATOM 347 N PHE A 58 47.443 -41.310 83.845 1.00 34.61 N +ATOM 348 CA PHE A 58 46.192 -40.824 83.230 1.00 34.73 C +ATOM 349 C PHE A 58 46.476 -39.752 82.169 1.00 39.11 C +ATOM 350 O PHE A 58 47.558 -39.145 82.152 1.00 42.59 O +ATOM 351 CB PHE A 58 45.263 -40.219 84.306 1.00 35.21 C +ATOM 352 CG PHE A 58 44.878 -41.187 85.423 1.00 35.55 C +ATOM 353 CD1 PHE A 58 45.727 -41.405 86.513 1.00 35.04 C +ATOM 354 CD2 PHE A 58 43.680 -41.905 85.369 1.00 33.75 C +ATOM 355 CE1 PHE A 58 45.384 -42.285 87.519 1.00 35.29 C +ATOM 356 CE2 PHE A 58 43.345 -42.805 86.360 1.00 33.87 C +ATOM 357 CZ PHE A 58 44.176 -42.975 87.453 1.00 36.47 C +ATOM 358 N THR A 59 45.510 -39.538 81.274 1.00 39.45 N +ATOM 359 CA THR A 59 45.526 -38.443 80.297 1.00 37.61 C +ATOM 360 C THR A 59 44.362 -37.520 80.601 1.00 39.16 C +ATOM 361 O THR A 59 43.324 -37.982 81.086 1.00 39.15 O +ATOM 362 CB THR A 59 45.341 -38.928 78.849 1.00 37.75 C +ATOM 363 OG1 THR A 59 44.091 -39.614 78.720 1.00 44.11 O +ATOM 364 CG2 THR A 59 46.468 -39.851 78.409 1.00 35.82 C +ATOM 365 N VAL A 60 44.550 -36.220 80.358 1.00 36.94 N +ATOM 366 CA VAL A 60 43.443 -35.289 80.234 1.00 36.16 C +ATOM 367 C VAL A 60 43.195 -35.166 78.724 1.00 40.02 C +ATOM 368 O VAL A 60 44.107 -34.817 77.955 1.00 38.32 O +ATOM 369 CB VAL A 60 43.771 -33.918 80.858 1.00 37.55 C +ATOM 370 CG1 VAL A 60 42.581 -32.959 80.774 1.00 37.42 C +ATOM 371 CG2 VAL A 60 44.205 -34.074 82.308 1.00 36.21 C +ATOM 372 N ARG A 61 41.981 -35.488 78.288 1.00 41.09 N +ATOM 373 CA ARG A 61 41.620 -35.342 76.871 1.00 48.19 C +ATOM 374 C ARG A 61 41.643 -33.880 76.414 1.00 47.15 C +ATOM 375 O ARG A 61 41.298 -32.989 77.189 1.00 45.38 O +ATOM 376 CB ARG A 61 40.221 -35.893 76.619 1.00 53.27 C +ATOM 377 CG ARG A 61 40.125 -37.404 76.767 1.00 58.55 C +ATOM 378 CD ARG A 61 38.667 -37.852 76.842 1.00 62.72 C +ATOM 379 NE ARG A 61 38.005 -37.775 75.539 1.00 64.67 N +ATOM 380 CZ ARG A 61 38.173 -38.645 74.532 1.00 70.61 C +ATOM 381 NH1 ARG A 61 38.989 -39.699 74.648 1.00 66.43 N +ATOM 382 NH2 ARG A 61 37.509 -38.465 73.387 1.00 75.85 N +ATOM 383 N SER A 62 42.045 -33.647 75.168 1.00 48.53 N +ATOM 384 CA SER A 62 42.093 -32.287 74.605 1.00 61.00 C +ATOM 385 C SER A 62 40.732 -31.576 74.625 1.00 64.55 C +ATOM 386 O SER A 62 39.684 -32.227 74.572 1.00 61.56 O +ATOM 387 CB SER A 62 42.589 -32.309 73.153 1.00 62.69 C +ATOM 388 OG SER A 62 42.380 -31.045 72.539 1.00 64.72 O +ATOM 389 N GLU A 63 40.769 -30.243 74.665 1.00 70.54 N +ATOM 390 CA GLU A 63 39.545 -29.417 74.574 1.00 77.31 C +ATOM 391 C GLU A 63 38.844 -29.481 73.208 1.00 83.41 C +ATOM 392 O GLU A 63 37.617 -29.542 73.158 1.00 81.58 O +ATOM 393 CB GLU A 63 39.846 -27.961 74.925 1.00 77.49 C +ATOM 394 CG GLU A 63 40.314 -27.750 76.357 1.00 81.08 C +ATOM 395 CD GLU A 63 39.310 -28.237 77.390 1.00 83.76 C +ATOM 396 OE1 GLU A 63 38.101 -28.334 77.073 1.00 84.32 O +ATOM 397 OE2 GLU A 63 39.734 -28.527 78.527 1.00 87.96 O +ATOM 398 N LYS A 64 39.632 -29.485 72.124 1.00 94.29 N +ATOM 399 CA LYS A 64 39.151 -29.701 70.734 1.00 96.55 C +ATOM 400 C LYS A 64 38.188 -30.887 70.550 1.00 93.59 C +ATOM 401 O LYS A 64 37.279 -30.833 69.727 1.00100.90 O +ATOM 402 CB LYS A 64 40.339 -29.953 69.777 1.00102.92 C +ATOM 403 CG LYS A 64 41.251 -28.766 69.490 1.00109.14 C +ATOM 404 CD LYS A 64 42.378 -29.168 68.521 1.00113.30 C +ATOM 405 CE LYS A 64 41.929 -29.155 67.050 1.00117.46 C +ATOM 406 NZ LYS A 64 41.487 -27.796 66.576 1.00120.01 N +ATOM 407 N LEU A 65 38.409 -31.959 71.297 1.00 91.22 N +ATOM 408 CA LEU A 65 37.787 -33.237 70.998 1.00 93.53 C +ATOM 409 C LEU A 65 36.260 -33.240 70.905 1.00 97.97 C +ATOM 410 O LEU A 65 35.569 -32.605 71.704 1.00 89.78 O +ATOM 411 CB LEU A 65 38.248 -34.312 72.002 1.00 91.00 C +ATOM 412 CG LEU A 65 39.674 -34.863 71.837 1.00 91.92 C +ATOM 413 CD1 LEU A 65 39.884 -36.083 72.729 1.00 88.15 C +ATOM 414 CD2 LEU A 65 40.006 -35.214 70.388 1.00 90.32 C +ATOM 415 N ARG A 66 35.799 -33.869 69.822 1.00107.53 N +ATOM 416 CA ARG A 66 34.574 -34.692 69.732 1.00110.13 C +ATOM 417 C ARG A 66 33.827 -35.000 71.070 1.00104.48 C +ATOM 418 O ARG A 66 33.156 -34.125 71.613 1.00 97.31 O +ATOM 419 CB ARG A 66 34.954 -35.996 68.975 1.00115.40 C +ATOM 420 CG ARG A 66 36.307 -36.593 69.418 1.00116.99 C +ATOM 421 CD ARG A 66 36.338 -38.115 69.501 1.00117.50 C +ATOM 422 NE ARG A 66 36.420 -38.728 68.179 1.00125.39 N +ATOM 423 CZ ARG A 66 37.521 -38.801 67.422 1.00122.17 C +ATOM 424 NH1 ARG A 66 38.690 -38.293 67.826 1.00114.96 N +ATOM 425 NH2 ARG A 66 37.446 -39.389 66.231 1.00121.03 N +ATOM 426 N ARG A 67 33.945 -36.222 71.593 1.00103.29 N +ATOM 427 CA ARG A 67 33.241 -36.659 72.788 1.00102.09 C +ATOM 428 C ARG A 67 34.125 -36.397 74.024 1.00 94.43 C +ATOM 429 O ARG A 67 35.283 -36.820 74.071 1.00 88.70 O +ATOM 430 CB ARG A 67 32.910 -38.164 72.658 1.00115.39 C +ATOM 431 CG ARG A 67 32.044 -38.783 73.770 1.00120.49 C +ATOM 432 CD ARG A 67 31.725 -40.270 73.548 1.00122.72 C +ATOM 433 NE ARG A 67 32.809 -41.009 72.879 1.00127.07 N +ATOM 434 CZ ARG A 67 33.978 -41.363 73.428 1.00118.95 C +ATOM 435 NH1 ARG A 67 34.267 -41.069 74.695 1.00116.64 N +ATOM 436 NH2 ARG A 67 34.879 -42.020 72.694 1.00112.91 N +ATOM 437 N ALA A 68 33.573 -35.677 75.000 1.00 84.97 N +ATOM 438 CA ALA A 68 34.109 -35.599 76.369 1.00 79.74 C +ATOM 439 C ALA A 68 35.438 -34.838 76.477 1.00 77.99 C +ATOM 440 O ALA A 68 36.406 -35.351 77.050 1.00 79.77 O +ATOM 441 CB ALA A 68 34.218 -37.004 76.979 1.00 75.16 C +ATOM 442 N PRO A 69 35.475 -33.590 75.969 1.00 72.09 N +ATOM 443 CA PRO A 69 36.718 -32.823 76.012 1.00 67.05 C +ATOM 444 C PRO A 69 37.081 -32.455 77.448 1.00 62.12 C +ATOM 445 O PRO A 69 36.187 -32.303 78.288 1.00 57.63 O +ATOM 446 CB PRO A 69 36.371 -31.565 75.208 1.00 70.41 C +ATOM 447 CG PRO A 69 34.919 -31.349 75.503 1.00 70.15 C +ATOM 448 CD PRO A 69 34.321 -32.732 75.618 1.00 70.71 C +ATOM 449 N GLY A 70 38.375 -32.331 77.738 1.00 59.56 N +ATOM 450 CA GLY A 70 38.831 -31.938 79.082 1.00 53.72 C +ATOM 451 C GLY A 70 38.753 -33.018 80.170 1.00 53.02 C +ATOM 452 O GLY A 70 39.200 -32.751 81.279 1.00 54.77 O +ATOM 453 N GLU A 71 38.223 -34.222 79.871 1.00 49.53 N +ATOM 454 CA GLU A 71 38.059 -35.305 80.870 1.00 54.05 C +ATOM 455 C GLU A 71 39.302 -36.186 81.077 1.00 45.47 C +ATOM 456 O GLU A 71 40.121 -36.390 80.168 1.00 38.87 O +ATOM 457 CB GLU A 71 36.884 -36.239 80.525 1.00 61.99 C +ATOM 458 CG GLU A 71 35.523 -35.553 80.376 1.00 75.34 C +ATOM 459 CD GLU A 71 34.810 -35.227 81.687 1.00 80.01 C +ATOM 460 OE1 GLU A 71 33.564 -35.272 81.689 1.00 89.68 O +ATOM 461 OE2 GLU A 71 35.461 -34.916 82.711 1.00 92.16 O +ATOM 462 N VAL A 72 39.387 -36.716 82.287 1.00 38.85 N +ATOM 463 CA VAL A 72 40.442 -37.618 82.673 1.00 38.12 C +ATOM 464 C VAL A 72 40.059 -39.017 82.174 1.00 39.02 C +ATOM 465 O VAL A 72 38.972 -39.515 82.481 1.00 39.98 O +ATOM 466 CB VAL A 72 40.697 -37.578 84.200 1.00 35.88 C +ATOM 467 CG1 VAL A 72 41.708 -38.635 84.628 1.00 37.80 C +ATOM 468 CG2 VAL A 72 41.210 -36.207 84.599 1.00 35.07 C +ATOM 469 N CYS A 73 40.963 -39.619 81.401 0.62 41.19 N +ATOM 470 CA CYS A 73 40.772 -40.923 80.774 0.62 42.06 C +ATOM 471 C CYS A 73 42.100 -41.721 80.851 0.62 38.81 C +ATOM 472 O CYS A 73 43.119 -41.205 81.310 0.62 35.54 O +ATOM 473 CB CYS A 73 40.331 -40.717 79.311 0.62 48.22 C +ATOM 474 SG CYS A 73 38.976 -41.782 78.753 0.62 64.83 S +ATOM 475 N PHE A 74 42.059 -42.985 80.445 1.00 34.03 N +ATOM 476 CA PHE A 74 43.237 -43.779 80.201 1.00 30.91 C +ATOM 477 C PHE A 74 43.484 -43.751 78.693 1.00 30.88 C +ATOM 478 O PHE A 74 42.572 -43.505 77.916 1.00 31.10 O +ATOM 479 CB PHE A 74 43.026 -45.238 80.651 1.00 30.60 C +ATOM 480 CG PHE A 74 43.034 -45.438 82.142 1.00 30.58 C +ATOM 481 CD1 PHE A 74 44.201 -45.218 82.881 1.00 30.01 C +ATOM 482 CD2 PHE A 74 41.897 -45.889 82.809 1.00 30.54 C +ATOM 483 CE1 PHE A 74 44.231 -45.387 84.243 1.00 29.15 C +ATOM 484 CE2 PHE A 74 41.916 -46.080 84.190 1.00 30.42 C +ATOM 485 CZ PHE A 74 43.085 -45.842 84.902 1.00 32.63 C +ATOM 486 N PRO A 75 44.731 -43.989 78.271 1.00 31.11 N +ATOM 487 CA PRO A 75 44.985 -44.098 76.840 1.00 30.56 C +ATOM 488 C PRO A 75 44.202 -45.260 76.217 1.00 32.16 C +ATOM 489 O PRO A 75 44.038 -46.322 76.851 1.00 29.88 O +ATOM 490 CB PRO A 75 46.494 -44.391 76.749 1.00 30.04 C +ATOM 491 CG PRO A 75 47.037 -44.360 78.121 1.00 30.31 C +ATOM 492 CD PRO A 75 45.949 -44.099 79.100 1.00 29.75 C +ATOM 493 N GLY A 76 43.733 -45.072 74.987 1.00 33.20 N +ATOM 494 CA GLY A 76 42.997 -46.132 74.302 1.00 34.02 C +ATOM 495 C GLY A 76 42.171 -45.634 73.157 1.00 32.68 C +ATOM 496 O GLY A 76 42.167 -44.465 72.880 1.00 28.88 O +ATOM 497 N GLY A 77 41.445 -46.537 72.511 1.00 34.36 N +ATOM 498 CA GLY A 77 40.637 -46.166 71.364 1.00 32.05 C +ATOM 499 C GLY A 77 40.092 -47.348 70.628 1.00 34.62 C +ATOM 500 O GLY A 77 40.163 -48.493 71.105 1.00 35.31 O +ATOM 501 N LYS A 78 39.587 -47.065 69.431 1.00 36.08 N +ATOM 502 CA LYS A 78 38.793 -48.009 68.659 1.00 34.84 C +ATOM 503 C LYS A 78 39.651 -48.998 67.920 1.00 31.95 C +ATOM 504 O LYS A 78 40.637 -48.634 67.342 1.00 35.70 O +ATOM 505 CB LYS A 78 37.942 -47.228 67.676 1.00 37.60 C +ATOM 506 CG LYS A 78 36.913 -48.045 66.927 1.00 44.20 C +ATOM 507 CD LYS A 78 35.795 -47.121 66.455 1.00 50.79 C +ATOM 508 CE LYS A 78 34.945 -47.734 65.341 1.00 56.26 C +ATOM 509 NZ LYS A 78 34.497 -49.118 65.633 1.00 56.19 N +ATOM 510 N ARG A 79 39.281 -50.270 67.923 1.00 33.69 N +ATOM 511 CA ARG A 79 40.039 -51.286 67.177 1.00 32.28 C +ATOM 512 C ARG A 79 39.987 -51.018 65.690 1.00 30.58 C +ATOM 513 O ARG A 79 39.001 -50.495 65.204 1.00 27.95 O +ATOM 514 CB ARG A 79 39.484 -52.671 67.430 1.00 33.26 C +ATOM 515 CG ARG A 79 40.287 -53.776 66.755 1.00 33.99 C +ATOM 516 CD ARG A 79 39.974 -55.139 67.335 1.00 35.30 C +ATOM 517 NE ARG A 79 40.590 -56.243 66.573 1.00 36.42 N +ATOM 518 CZ ARG A 79 40.731 -57.496 67.025 1.00 36.61 C +ATOM 519 NH1 ARG A 79 40.332 -57.845 68.255 1.00 38.42 N +ATOM 520 NH2 ARG A 79 41.287 -58.419 66.252 1.00 39.92 N +ATOM 521 N ASP A 80 41.064 -51.354 64.976 1.00 30.89 N +ATOM 522 CA ASP A 80 41.097 -51.181 63.528 1.00 31.87 C +ATOM 523 C ASP A 80 41.639 -52.439 62.856 1.00 33.18 C +ATOM 524 O ASP A 80 42.096 -53.368 63.554 1.00 33.76 O +ATOM 525 CB ASP A 80 41.776 -49.830 63.112 1.00 30.86 C +ATOM 526 CG ASP A 80 43.324 -49.888 62.945 1.00 30.60 C +ATOM 527 OD1 ASP A 80 43.988 -50.954 62.889 1.00 31.12 O +ATOM 528 OD2 ASP A 80 43.883 -48.783 62.826 1.00 31.84 O +ATOM 529 N PRO A 81 41.570 -52.505 61.506 1.00 33.56 N +ATOM 530 CA PRO A 81 41.875 -53.809 60.884 1.00 33.85 C +ATOM 531 C PRO A 81 43.313 -54.240 60.945 1.00 35.35 C +ATOM 532 O PRO A 81 43.571 -55.432 60.765 1.00 37.07 O +ATOM 533 CB PRO A 81 41.414 -53.637 59.429 1.00 34.00 C +ATOM 534 CG PRO A 81 40.430 -52.516 59.463 1.00 33.75 C +ATOM 535 CD PRO A 81 40.946 -51.585 60.540 1.00 33.59 C +ATOM 536 N THR A 82 44.246 -53.313 61.210 1.00 39.97 N +ATOM 537 CA THR A 82 45.680 -53.683 61.382 1.00 39.57 C +ATOM 538 C THR A 82 45.993 -54.397 62.724 1.00 43.20 C +ATOM 539 O THR A 82 47.052 -55.035 62.844 1.00 41.80 O +ATOM 540 CB THR A 82 46.654 -52.471 61.249 1.00 39.22 C +ATOM 541 OG1 THR A 82 46.741 -51.743 62.475 1.00 39.38 O +ATOM 542 CG2 THR A 82 46.243 -51.498 60.149 1.00 41.48 C +ATOM 543 N ASP A 83 45.115 -54.269 63.738 1.00 42.22 N +ATOM 544 CA ASP A 83 45.397 -54.844 65.073 1.00 38.14 C +ATOM 545 C ASP A 83 45.251 -56.369 65.027 1.00 39.26 C +ATOM 546 O ASP A 83 44.193 -56.864 64.622 1.00 40.53 O +ATOM 547 CB ASP A 83 44.452 -54.282 66.132 1.00 34.13 C +ATOM 548 CG ASP A 83 44.579 -52.793 66.314 1.00 32.80 C +ATOM 549 OD1 ASP A 83 45.704 -52.277 66.312 1.00 31.27 O +ATOM 550 OD2 ASP A 83 43.544 -52.113 66.481 1.00 31.18 O +ATOM 551 N MET A 84 46.300 -57.087 65.444 1.00 39.04 N +ATOM 552 CA MET A 84 46.286 -58.562 65.576 1.00 42.03 C +ATOM 553 C MET A 84 45.330 -59.091 66.654 1.00 39.18 C +ATOM 554 O MET A 84 44.823 -60.213 66.549 1.00 37.06 O +ATOM 555 CB MET A 84 47.698 -59.102 65.911 1.00 49.01 C +ATOM 556 CG MET A 84 48.688 -59.205 64.736 1.00 63.07 C +ATOM 557 SD MET A 84 48.495 -60.514 63.462 1.00 76.17 S +ATOM 558 CE MET A 84 47.756 -61.900 64.352 1.00 79.33 C +ATOM 559 N ASP A 85 45.175 -58.333 67.736 1.00 37.50 N +ATOM 560 CA ASP A 85 44.293 -58.699 68.848 1.00 34.95 C +ATOM 561 C ASP A 85 43.975 -57.408 69.603 1.00 33.63 C +ATOM 562 O ASP A 85 44.454 -56.332 69.192 1.00 33.49 O +ATOM 563 CB ASP A 85 44.948 -59.798 69.724 1.00 34.17 C +ATOM 564 CG ASP A 85 46.339 -59.407 70.256 1.00 37.77 C +ATOM 565 OD1 ASP A 85 46.664 -58.205 70.338 1.00 33.85 O +ATOM 566 OD2 ASP A 85 47.102 -60.321 70.641 1.00 41.15 O +ATOM 567 N ASP A 86 43.207 -57.510 70.692 1.00 30.84 N +ATOM 568 CA ASP A 86 42.717 -56.341 71.465 1.00 31.03 C +ATOM 569 C ASP A 86 43.805 -55.582 72.224 1.00 29.07 C +ATOM 570 O ASP A 86 43.698 -54.367 72.441 1.00 30.37 O +ATOM 571 CB ASP A 86 41.548 -56.738 72.408 1.00 30.59 C +ATOM 572 CG ASP A 86 40.250 -57.053 71.636 1.00 32.89 C +ATOM 573 OD1 ASP A 86 39.880 -56.277 70.723 1.00 34.99 O +ATOM 574 OD2 ASP A 86 39.586 -58.074 71.935 1.00 38.14 O +ATOM 575 N ALA A 87 44.838 -56.302 72.620 1.00 29.85 N +ATOM 576 CA ALA A 87 46.033 -55.708 73.242 1.00 30.49 C +ATOM 577 C ALA A 87 46.778 -54.807 72.265 1.00 30.32 C +ATOM 578 O ALA A 87 47.219 -53.700 72.601 1.00 27.57 O +ATOM 579 CB ALA A 87 46.956 -56.818 73.720 1.00 30.21 C +ATOM 580 N ALA A 88 46.909 -55.285 71.029 1.00 32.63 N +ATOM 581 CA ALA A 88 47.537 -54.470 69.973 1.00 33.06 C +ATOM 582 C ALA A 88 46.848 -53.112 69.820 1.00 31.74 C +ATOM 583 O ALA A 88 47.529 -52.118 69.698 1.00 33.48 O +ATOM 584 CB ALA A 88 47.594 -55.223 68.659 1.00 33.25 C +ATOM 585 N THR A 89 45.511 -53.072 69.904 1.00 31.24 N +ATOM 586 CA THR A 89 44.746 -51.795 69.883 1.00 29.02 C +ATOM 587 C THR A 89 45.162 -50.825 70.968 1.00 31.56 C +ATOM 588 O THR A 89 45.295 -49.602 70.727 1.00 30.14 O +ATOM 589 CB THR A 89 43.226 -52.044 70.066 1.00 26.92 C +ATOM 590 OG1 THR A 89 42.748 -52.928 69.040 1.00 26.23 O +ATOM 591 CG2 THR A 89 42.423 -50.724 70.047 1.00 25.60 C +ATOM 592 N ALA A 90 45.320 -51.371 72.178 1.00 32.53 N +ATOM 593 CA ALA A 90 45.701 -50.571 73.331 1.00 30.91 C +ATOM 594 C ALA A 90 47.111 -49.976 73.161 1.00 29.69 C +ATOM 595 O ALA A 90 47.320 -48.803 73.416 1.00 29.72 O +ATOM 596 CB ALA A 90 45.623 -51.414 74.591 1.00 30.30 C +ATOM 597 N LEU A 91 48.053 -50.803 72.729 1.00 30.28 N +ATOM 598 CA LEU A 91 49.438 -50.371 72.472 1.00 33.12 C +ATOM 599 C LEU A 91 49.577 -49.320 71.349 1.00 34.02 C +ATOM 600 O LEU A 91 50.250 -48.294 71.540 1.00 32.44 O +ATOM 601 CB LEU A 91 50.337 -51.576 72.162 1.00 31.98 C +ATOM 602 CG LEU A 91 50.465 -52.614 73.291 1.00 32.97 C +ATOM 603 CD1 LEU A 91 51.478 -53.696 72.983 1.00 33.25 C +ATOM 604 CD2 LEU A 91 50.862 -51.926 74.572 1.00 34.43 C +ATOM 605 N ARG A 92 48.933 -49.579 70.207 1.00 34.56 N +ATOM 606 CA ARG A 92 48.903 -48.641 69.062 1.00 34.54 C +ATOM 607 C ARG A 92 48.393 -47.266 69.442 1.00 34.67 C +ATOM 608 O ARG A 92 48.994 -46.253 69.099 1.00 33.40 O +ATOM 609 CB ARG A 92 48.054 -49.202 67.915 1.00 35.90 C +ATOM 610 CG ARG A 92 47.854 -48.229 66.734 1.00 36.25 C +ATOM 611 CD ARG A 92 47.156 -48.865 65.533 1.00 36.57 C +ATOM 612 NE ARG A 92 45.864 -49.453 65.918 1.00 35.43 N +ATOM 613 CZ ARG A 92 44.733 -48.774 66.114 1.00 35.88 C +ATOM 614 NH1 ARG A 92 44.674 -47.455 65.939 1.00 32.81 N +ATOM 615 NH2 ARG A 92 43.631 -49.437 66.484 1.00 37.69 N +ATOM 616 N GLU A 93 47.272 -47.243 70.153 1.00 36.92 N +ATOM 617 CA GLU A 93 46.684 -45.992 70.613 1.00 35.92 C +ATOM 618 C GLU A 93 47.547 -45.253 71.664 1.00 35.67 C +ATOM 619 O GLU A 93 47.609 -44.036 71.641 1.00 36.88 O +ATOM 620 CB GLU A 93 45.259 -46.253 71.137 1.00 38.69 C +ATOM 621 CG GLU A 93 44.246 -46.592 70.041 1.00 42.78 C +ATOM 622 CD GLU A 93 43.795 -45.369 69.246 1.00 44.23 C +ATOM 623 OE1 GLU A 93 44.438 -44.311 69.287 1.00 55.48 O +ATOM 624 OE2 GLU A 93 42.782 -45.448 68.565 1.00 53.01 O +ATOM 625 N ALA A 94 48.193 -45.991 72.576 1.00 35.38 N +ATOM 626 CA ALA A 94 49.053 -45.398 73.581 1.00 35.74 C +ATOM 627 C ALA A 94 50.286 -44.727 72.943 1.00 35.59 C +ATOM 628 O ALA A 94 50.643 -43.629 73.344 1.00 35.28 O +ATOM 629 CB ALA A 94 49.488 -46.434 74.590 1.00 36.18 C +ATOM 630 N GLN A 95 50.890 -45.371 71.947 1.00 33.87 N +ATOM 631 CA GLN A 95 51.989 -44.795 71.172 1.00 37.82 C +ATOM 632 C GLN A 95 51.596 -43.468 70.516 1.00 40.54 C +ATOM 633 O GLN A 95 52.244 -42.429 70.714 1.00 40.45 O +ATOM 634 CB GLN A 95 52.482 -45.793 70.111 1.00 38.55 C +ATOM 635 CG GLN A 95 53.623 -45.247 69.235 1.00 43.88 C +ATOM 636 CD GLN A 95 54.570 -46.305 68.672 1.00 45.09 C +ATOM 637 OE1 GLN A 95 54.226 -47.473 68.506 1.00 51.97 O +ATOM 638 NE2 GLN A 95 55.785 -45.890 68.394 1.00 56.41 N +ATOM 639 N GLU A 96 50.516 -43.517 69.761 1.00 41.41 N +ATOM 640 CA GLU A 96 49.982 -42.340 69.115 1.00 42.75 C +ATOM 641 C GLU A 96 49.559 -41.207 70.090 1.00 40.57 C +ATOM 642 O GLU A 96 49.725 -40.023 69.776 1.00 42.01 O +ATOM 643 CB GLU A 96 48.890 -42.784 68.114 1.00 50.11 C +ATOM 644 CG GLU A 96 47.574 -42.030 68.102 1.00 56.40 C +ATOM 645 CD GLU A 96 47.627 -40.687 67.414 1.00 61.19 C +ATOM 646 OE1 GLU A 96 48.723 -40.193 67.085 1.00 70.13 O +ATOM 647 OE2 GLU A 96 46.544 -40.116 67.205 1.00 67.28 O +ATOM 648 N GLU A 97 49.061 -41.536 71.283 1.00 39.33 N +ATOM 649 CA GLU A 97 48.540 -40.492 72.178 1.00 36.43 C +ATOM 650 C GLU A 97 49.576 -39.895 73.122 1.00 37.62 C +ATOM 651 O GLU A 97 49.519 -38.706 73.403 1.00 36.28 O +ATOM 652 CB GLU A 97 47.354 -41.005 72.985 1.00 38.26 C +ATOM 653 CG GLU A 97 46.117 -41.260 72.139 1.00 41.28 C +ATOM 654 CD GLU A 97 45.120 -42.250 72.750 1.00 43.84 C +ATOM 655 OE1 GLU A 97 45.237 -42.575 73.947 1.00 41.83 O +ATOM 656 OE2 GLU A 97 44.220 -42.710 72.006 1.00 41.43 O +ATOM 657 N VAL A 98 50.479 -40.723 73.657 1.00 36.05 N +ATOM 658 CA VAL A 98 51.483 -40.266 74.625 1.00 34.75 C +ATOM 659 C VAL A 98 52.929 -40.672 74.286 1.00 35.57 C +ATOM 660 O VAL A 98 53.811 -40.477 75.113 1.00 34.71 O +ATOM 661 CB VAL A 98 51.123 -40.749 76.048 1.00 34.09 C +ATOM 662 CG1 VAL A 98 49.740 -40.249 76.429 1.00 35.34 C +ATOM 663 CG2 VAL A 98 51.152 -42.264 76.189 1.00 32.08 C +ATOM 664 N GLY A 99 53.168 -41.235 73.094 1.00 35.83 N +ATOM 665 CA GLY A 99 54.513 -41.615 72.678 1.00 38.31 C +ATOM 666 C GLY A 99 55.063 -42.920 73.241 1.00 44.31 C +ATOM 667 O GLY A 99 56.208 -43.292 72.948 1.00 45.74 O +ATOM 668 N LEU A 100 54.249 -43.658 73.993 1.00 44.35 N +ATOM 669 CA LEU A 100 54.684 -44.930 74.557 1.00 43.24 C +ATOM 670 C LEU A 100 54.976 -45.954 73.477 1.00 41.46 C +ATOM 671 O LEU A 100 54.085 -46.313 72.725 1.00 44.91 O +ATOM 672 CB LEU A 100 53.611 -45.481 75.502 1.00 43.57 C +ATOM 673 CG LEU A 100 54.003 -46.688 76.353 1.00 46.01 C +ATOM 674 CD1 LEU A 100 55.050 -46.328 77.419 1.00 41.28 C +ATOM 675 CD2 LEU A 100 52.744 -47.278 76.996 1.00 49.74 C +ATOM 676 N ARG A 101 56.197 -46.471 73.471 1.00 41.89 N +ATOM 677 CA ARG A 101 56.700 -47.398 72.467 1.00 50.27 C +ATOM 678 C ARG A 101 56.473 -48.859 72.927 1.00 55.62 C +ATOM 679 O ARG A 101 56.548 -49.141 74.138 1.00 52.62 O +ATOM 680 CB ARG A 101 58.194 -47.154 72.261 1.00 57.13 C +ATOM 681 CG ARG A 101 58.609 -46.924 70.823 1.00 67.95 C +ATOM 682 CD ARG A 101 58.751 -45.446 70.522 1.00 71.36 C +ATOM 683 NE ARG A 101 60.033 -44.949 71.026 1.00 79.19 N +ATOM 684 CZ ARG A 101 60.584 -43.769 70.716 1.00 84.76 C +ATOM 685 NH1 ARG A 101 59.976 -42.909 69.899 1.00 84.63 N +ATOM 686 NH2 ARG A 101 61.767 -43.442 71.236 1.00 90.43 N +ATOM 687 N PRO A 102 56.178 -49.789 71.987 1.00 61.94 N +ATOM 688 CA PRO A 102 55.944 -51.157 72.480 1.00 61.92 C +ATOM 689 C PRO A 102 57.020 -51.861 73.309 1.00 52.83 C +ATOM 690 O PRO A 102 56.652 -52.629 74.178 1.00 47.86 O +ATOM 691 CB PRO A 102 55.558 -51.922 71.201 1.00 65.49 C +ATOM 692 CG PRO A 102 54.707 -50.901 70.481 1.00 67.58 C +ATOM 693 CD PRO A 102 55.382 -49.559 70.753 1.00 69.71 C +ATOM 694 N HIS A 103 58.303 -51.583 73.100 1.00 48.80 N +ATOM 695 CA HIS A 103 59.353 -52.119 73.997 1.00 49.16 C +ATOM 696 C HIS A 103 59.353 -51.489 75.429 1.00 43.34 C +ATOM 697 O HIS A 103 59.983 -52.018 76.343 1.00 40.37 O +ATOM 698 CB HIS A 103 60.761 -52.012 73.342 1.00 56.47 C +ATOM 699 CG HIS A 103 61.308 -50.602 73.260 1.00 62.69 C +ATOM 700 ND1 HIS A 103 61.010 -49.735 72.223 1.00 59.93 N +ATOM 701 CD2 HIS A 103 62.146 -49.921 74.083 1.00 61.50 C +ATOM 702 CE1 HIS A 103 61.635 -48.584 72.414 1.00 63.37 C +ATOM 703 NE2 HIS A 103 62.331 -48.669 73.534 1.00 64.44 N +ATOM 704 N GLN A 104 58.644 -50.372 75.623 1.00 38.71 N +ATOM 705 CA GLN A 104 58.561 -49.742 76.925 1.00 36.18 C +ATOM 706 C GLN A 104 57.395 -50.236 77.760 1.00 34.51 C +ATOM 707 O GLN A 104 57.155 -49.683 78.823 1.00 34.36 O +ATOM 708 CB GLN A 104 58.464 -48.236 76.772 1.00 36.94 C +ATOM 709 CG GLN A 104 59.595 -47.620 75.938 1.00 39.97 C +ATOM 710 CD GLN A 104 59.467 -46.114 75.823 1.00 44.07 C +ATOM 711 OE1 GLN A 104 60.278 -45.365 76.390 1.00 47.65 O +ATOM 712 NE2 GLN A 104 58.428 -45.654 75.125 1.00 35.37 N +ATOM 713 N VAL A 105 56.673 -51.252 77.287 1.00 32.05 N +ATOM 714 CA VAL A 105 55.506 -51.765 77.970 1.00 35.27 C +ATOM 715 C VAL A 105 55.426 -53.312 77.928 1.00 35.32 C +ATOM 716 O VAL A 105 55.592 -53.939 76.892 1.00 35.30 O +ATOM 717 CB VAL A 105 54.223 -51.062 77.453 1.00 39.33 C +ATOM 718 CG1 VAL A 105 54.134 -51.079 75.942 1.00 39.77 C +ATOM 719 CG2 VAL A 105 52.971 -51.693 78.054 1.00 41.53 C +ATOM 720 N GLU A 106 55.234 -53.918 79.098 1.00 37.08 N +ATOM 721 CA GLU A 106 54.935 -55.347 79.217 1.00 37.24 C +ATOM 722 C GLU A 106 53.429 -55.502 79.607 1.00 36.88 C +ATOM 723 O GLU A 106 53.005 -55.161 80.728 1.00 34.68 O +ATOM 724 CB GLU A 106 55.849 -55.983 80.279 1.00 38.43 C +ATOM 725 CG GLU A 106 55.695 -57.497 80.440 1.00 39.94 C +ATOM 726 CD GLU A 106 56.467 -58.075 81.640 1.00 44.27 C +ATOM 727 OE1 GLU A 106 57.229 -57.347 82.352 1.00 41.42 O +ATOM 728 OE2 GLU A 106 56.292 -59.291 81.875 1.00 43.29 O +ATOM 729 N VAL A 107 52.632 -56.010 78.681 1.00 35.10 N +ATOM 730 CA VAL A 107 51.226 -56.274 78.951 1.00 37.87 C +ATOM 731 C VAL A 107 51.141 -57.539 79.795 1.00 38.81 C +ATOM 732 O VAL A 107 51.579 -58.586 79.368 1.00 41.40 O +ATOM 733 CB VAL A 107 50.394 -56.435 77.654 1.00 37.12 C +ATOM 734 CG1 VAL A 107 48.929 -56.833 77.967 1.00 34.84 C +ATOM 735 CG2 VAL A 107 50.451 -55.135 76.841 1.00 37.15 C +ATOM 736 N VAL A 108 50.546 -57.421 80.973 1.00 40.22 N +ATOM 737 CA VAL A 108 50.556 -58.478 81.970 1.00 42.81 C +ATOM 738 C VAL A 108 49.256 -59.288 81.955 1.00 41.99 C +ATOM 739 O VAL A 108 49.273 -60.500 82.254 1.00 38.32 O +ATOM 740 CB VAL A 108 50.730 -57.868 83.378 1.00 44.90 C +ATOM 741 CG1 VAL A 108 50.679 -58.947 84.438 1.00 50.76 C +ATOM 742 CG2 VAL A 108 52.034 -57.124 83.465 1.00 47.62 C +ATOM 743 N CYS A 109 48.142 -58.598 81.685 1.00 37.43 N +ATOM 744 CA CYS A 109 46.821 -59.188 81.703 1.00 38.28 C +ATOM 745 C CYS A 109 45.692 -58.292 81.161 1.00 35.74 C +ATOM 746 O CYS A 109 45.811 -57.068 81.006 1.00 36.62 O +ATOM 747 CB CYS A 109 46.436 -59.602 83.126 1.00 41.13 C +ATOM 748 SG CYS A 109 45.841 -58.261 84.144 1.00 44.16 S +ATOM 749 N CYS A 110 44.577 -58.956 80.974 1.00 32.96 N +ATOM 750 CA CYS A 110 43.362 -58.417 80.441 1.00 36.36 C +ATOM 751 C CYS A 110 42.308 -58.519 81.568 1.00 35.30 C +ATOM 752 O CYS A 110 41.987 -59.625 82.011 1.00 33.51 O +ATOM 753 CB CYS A 110 43.010 -59.324 79.248 1.00 39.15 C +ATOM 754 SG CYS A 110 41.462 -58.982 78.466 1.00 45.91 S +ATOM 755 N LEU A 111 41.813 -57.384 82.050 1.00 32.09 N +ATOM 756 CA LEU A 111 40.787 -57.362 83.087 1.00 33.96 C +ATOM 757 C LEU A 111 39.376 -57.516 82.492 1.00 39.33 C +ATOM 758 O LEU A 111 39.223 -57.618 81.267 1.00 37.97 O +ATOM 759 CB LEU A 111 40.880 -56.079 83.931 1.00 33.41 C +ATOM 760 CG LEU A 111 42.079 -56.016 84.880 1.00 35.96 C +ATOM 761 CD1 LEU A 111 42.150 -54.675 85.569 1.00 37.43 C +ATOM 762 CD2 LEU A 111 42.036 -57.122 85.910 1.00 38.47 C +ATOM 763 N VAL A 112 38.362 -57.582 83.373 1.00 38.80 N +ATOM 764 CA VAL A 112 36.973 -57.687 82.956 1.00 41.17 C +ATOM 765 C VAL A 112 36.563 -56.575 82.013 1.00 37.12 C +ATOM 766 O VAL A 112 36.704 -55.405 82.353 1.00 35.84 O +ATOM 767 CB VAL A 112 35.912 -57.695 84.124 1.00 45.86 C +ATOM 768 CG1 VAL A 112 35.853 -59.070 84.767 1.00 49.79 C +ATOM 769 CG2 VAL A 112 36.124 -56.594 85.159 1.00 45.73 C +ATOM 770 N PRO A 113 35.988 -56.941 80.861 1.00 35.69 N +ATOM 771 CA PRO A 113 35.512 -55.900 79.965 1.00 38.34 C +ATOM 772 C PRO A 113 34.248 -55.285 80.464 1.00 36.47 C +ATOM 773 O PRO A 113 33.573 -55.858 81.300 1.00 38.09 O +ATOM 774 CB PRO A 113 35.272 -56.618 78.652 1.00 39.67 C +ATOM 775 CG PRO A 113 35.098 -58.037 79.008 1.00 40.57 C +ATOM 776 CD PRO A 113 35.941 -58.267 80.239 1.00 37.94 C +ATOM 777 N CYS A 114 33.916 -54.102 79.983 0.62 36.75 N +ATOM 778 CA CYS A 114 32.642 -53.546 80.330 0.62 36.31 C +ATOM 779 C CYS A 114 31.810 -53.308 79.055 0.62 35.41 C +ATOM 780 O CYS A 114 32.342 -53.140 77.957 0.62 31.55 O +ATOM 781 CB CYS A 114 32.799 -52.324 81.219 0.62 39.27 C +ATOM 782 SG CYS A 114 33.592 -50.894 80.493 0.62 44.60 S +ATOM 783 N LEU A 115 30.497 -53.388 79.238 0.62 34.25 N +ATOM 784 CA LEU A 115 29.516 -53.305 78.173 0.62 34.77 C +ATOM 785 C LEU A 115 28.878 -51.956 78.273 0.62 33.65 C +ATOM 786 O LEU A 115 28.522 -51.538 79.350 0.62 31.93 O +ATOM 787 CB LEU A 115 28.422 -54.359 78.367 0.62 34.77 C +ATOM 788 CG LEU A 115 28.779 -55.812 78.087 0.62 37.48 C +ATOM 789 CD1 LEU A 115 27.644 -56.725 78.536 0.62 37.36 C +ATOM 790 CD2 LEU A 115 29.117 -56.026 76.607 0.62 38.72 C +ATOM 791 N ILE A 116 28.705 -51.279 77.154 0.62 35.75 N +ATOM 792 CA ILE A 116 27.965 -50.028 77.175 0.62 38.69 C +ATOM 793 C ILE A 116 27.109 -49.909 75.911 0.62 38.38 C +ATOM 794 O ILE A 116 27.475 -50.440 74.854 0.62 37.65 O +ATOM 795 CB ILE A 116 28.918 -48.827 77.511 0.62 43.46 C +ATOM 796 CG1 ILE A 116 28.493 -47.497 76.847 0.62 45.09 C +ATOM 797 CG2 ILE A 116 30.393 -49.161 77.231 0.62 41.40 C +ATOM 798 CD1 ILE A 116 28.957 -47.324 75.414 0.62 46.93 C +ATOM 799 N ASP A 117 25.940 -49.276 76.051 0.62 38.85 N +ATOM 800 CA ASP A 117 25.101 -48.882 74.905 0.62 42.60 C +ATOM 801 C ASP A 117 24.512 -50.050 74.080 0.62 41.04 C +ATOM 802 O ASP A 117 24.185 -49.885 72.903 0.62 42.15 O +ATOM 803 CB ASP A 117 25.923 -47.934 74.008 0.62 46.21 C +ATOM 804 CG ASP A 117 25.078 -47.114 73.051 0.62 50.41 C +ATOM 805 OD1 ASP A 117 24.030 -46.597 73.480 0.62 46.23 O +ATOM 806 OD2 ASP A 117 25.489 -46.987 71.863 0.62 57.63 O +ATOM 807 N THR A 118 24.375 -51.221 74.703 0.62 38.25 N +ATOM 808 CA THR A 118 23.888 -52.469 74.063 0.62 39.96 C +ATOM 809 C THR A 118 24.888 -53.116 73.092 0.62 39.45 C +ATOM 810 O THR A 118 25.020 -54.351 73.095 0.62 38.57 O +ATOM 811 CB THR A 118 22.446 -52.391 73.404 0.62 39.22 C +ATOM 812 OG1 THR A 118 22.511 -52.124 71.994 0.62 35.19 O +ATOM 813 CG2 THR A 118 21.527 -51.364 74.086 0.62 38.80 C +ATOM 814 N ASP A 119 25.633 -52.298 72.339 1.00 37.68 N +ATOM 815 CA ASP A 119 26.403 -52.767 71.153 1.00 39.48 C +ATOM 816 C ASP A 119 27.941 -52.600 71.237 1.00 38.17 C +ATOM 817 O ASP A 119 28.642 -52.847 70.259 1.00 40.01 O +ATOM 818 CB ASP A 119 25.891 -52.021 69.901 1.00 40.81 C +ATOM 819 CG ASP A 119 26.050 -50.471 69.980 1.00 47.37 C +ATOM 820 OD1 ASP A 119 26.634 -49.883 70.942 1.00 47.19 O +ATOM 821 OD2 ASP A 119 25.529 -49.813 69.055 1.00 57.19 O +ATOM 822 N THR A 120 28.460 -52.205 72.395 1.00 34.82 N +ATOM 823 CA THR A 120 29.853 -51.782 72.524 1.00 35.28 C +ATOM 824 C THR A 120 30.551 -52.424 73.720 1.00 31.90 C +ATOM 825 O THR A 120 29.994 -52.454 74.829 1.00 31.92 O +ATOM 826 CB THR A 120 29.938 -50.233 72.644 1.00 35.52 C +ATOM 827 OG1 THR A 120 29.340 -49.645 71.487 1.00 36.26 O +ATOM 828 CG2 THR A 120 31.362 -49.765 72.785 1.00 33.89 C +ATOM 829 N LEU A 121 31.781 -52.881 73.488 1.00 29.55 N +ATOM 830 CA LEU A 121 32.585 -53.593 74.489 1.00 31.19 C +ATOM 831 C LEU A 121 34.003 -52.970 74.597 1.00 31.50 C +ATOM 832 O LEU A 121 34.737 -52.913 73.612 1.00 30.46 O +ATOM 833 CB LEU A 121 32.683 -55.100 74.143 1.00 32.35 C +ATOM 834 CG LEU A 121 33.456 -56.002 75.132 1.00 34.98 C +ATOM 835 CD1 LEU A 121 32.577 -56.521 76.228 1.00 38.04 C +ATOM 836 CD2 LEU A 121 34.083 -57.205 74.472 1.00 40.55 C +ATOM 837 N ILE A 122 34.371 -52.543 75.809 1.00 30.84 N +ATOM 838 CA ILE A 122 35.667 -51.954 76.124 1.00 31.03 C +ATOM 839 C ILE A 122 36.539 -52.905 76.947 1.00 31.21 C +ATOM 840 O ILE A 122 36.148 -53.278 78.044 1.00 33.15 O +ATOM 841 CB ILE A 122 35.452 -50.649 76.863 1.00 33.39 C +ATOM 842 CG1 ILE A 122 34.487 -49.787 76.010 1.00 35.07 C +ATOM 843 CG2 ILE A 122 36.791 -49.935 77.090 1.00 35.99 C +ATOM 844 CD1 ILE A 122 34.317 -48.368 76.454 1.00 36.35 C +ATOM 845 N THR A 123 37.701 -53.298 76.405 1.00 28.27 N +ATOM 846 CA THR A 123 38.576 -54.240 77.055 1.00 30.68 C +ATOM 847 C THR A 123 39.821 -53.551 77.680 1.00 31.58 C +ATOM 848 O THR A 123 40.621 -52.977 76.956 1.00 29.26 O +ATOM 849 CB THR A 123 39.038 -55.317 76.062 1.00 34.39 C +ATOM 850 OG1 THR A 123 37.898 -55.921 75.447 1.00 36.79 O +ATOM 851 CG2 THR A 123 39.848 -56.421 76.781 1.00 37.28 C +ATOM 852 N PRO A 124 39.979 -53.611 79.025 1.00 33.11 N +ATOM 853 CA PRO A 124 41.137 -53.017 79.695 1.00 32.76 C +ATOM 854 C PRO A 124 42.309 -53.968 79.885 1.00 31.67 C +ATOM 855 O PRO A 124 42.114 -55.069 80.350 1.00 34.29 O +ATOM 856 CB PRO A 124 40.575 -52.589 81.039 1.00 32.68 C +ATOM 857 CG PRO A 124 39.435 -53.495 81.312 1.00 32.13 C +ATOM 858 CD PRO A 124 38.951 -54.029 80.000 1.00 33.86 C +ATOM 859 N PHE A 125 43.507 -53.532 79.489 1.00 30.91 N +ATOM 860 CA PHE A 125 44.752 -54.261 79.709 1.00 30.40 C +ATOM 861 C PHE A 125 45.627 -53.506 80.692 1.00 32.91 C +ATOM 862 O PHE A 125 45.730 -52.273 80.625 1.00 33.90 O +ATOM 863 CB PHE A 125 45.510 -54.426 78.388 1.00 31.68 C +ATOM 864 CG PHE A 125 44.773 -55.260 77.375 1.00 28.44 C +ATOM 865 CD1 PHE A 125 43.843 -54.671 76.517 1.00 29.71 C +ATOM 866 CD2 PHE A 125 44.994 -56.618 77.291 1.00 26.37 C +ATOM 867 CE1 PHE A 125 43.122 -55.442 75.617 1.00 27.00 C +ATOM 868 CE2 PHE A 125 44.292 -57.401 76.388 1.00 26.31 C +ATOM 869 CZ PHE A 125 43.353 -56.816 75.561 1.00 26.70 C +ATOM 870 N VAL A 126 46.251 -54.236 81.617 1.00 33.99 N +ATOM 871 CA VAL A 126 47.230 -53.651 82.521 1.00 31.85 C +ATOM 872 C VAL A 126 48.646 -53.845 81.942 1.00 30.56 C +ATOM 873 O VAL A 126 49.009 -54.945 81.487 1.00 31.33 O +ATOM 874 CB VAL A 126 47.127 -54.252 83.933 1.00 32.36 C +ATOM 875 CG1 VAL A 126 48.132 -53.569 84.879 1.00 31.62 C +ATOM 876 CG2 VAL A 126 45.707 -54.102 84.477 1.00 30.36 C +ATOM 877 N GLY A 127 49.430 -52.773 81.962 1.00 29.15 N +ATOM 878 CA GLY A 127 50.781 -52.764 81.401 1.00 32.33 C +ATOM 879 C GLY A 127 51.803 -52.185 82.365 1.00 32.39 C +ATOM 880 O GLY A 127 51.545 -51.150 82.963 1.00 33.56 O +ATOM 881 N LEU A 128 52.933 -52.873 82.536 1.00 33.76 N +ATOM 882 CA LEU A 128 54.077 -52.351 83.295 1.00 39.76 C +ATOM 883 C LEU A 128 54.947 -51.498 82.396 1.00 36.18 C +ATOM 884 O LEU A 128 55.404 -51.972 81.343 1.00 31.92 O +ATOM 885 CB LEU A 128 54.977 -53.472 83.810 1.00 45.46 C +ATOM 886 CG LEU A 128 54.498 -54.489 84.826 1.00 54.84 C +ATOM 887 CD1 LEU A 128 55.748 -55.150 85.416 1.00 63.50 C +ATOM 888 CD2 LEU A 128 53.650 -53.853 85.927 1.00 60.33 C +ATOM 889 N ILE A 129 55.183 -50.268 82.826 1.00 36.95 N +ATOM 890 CA ILE A 129 55.892 -49.257 82.027 1.00 39.29 C +ATOM 891 C ILE A 129 57.350 -49.180 82.462 1.00 41.40 C +ATOM 892 O ILE A 129 57.643 -49.184 83.662 1.00 37.13 O +ATOM 893 CB ILE A 129 55.258 -47.853 82.201 1.00 41.48 C +ATOM 894 CG1 ILE A 129 53.760 -47.865 81.808 1.00 45.58 C +ATOM 895 CG2 ILE A 129 56.007 -46.802 81.401 1.00 41.82 C +ATOM 896 CD1 ILE A 129 53.448 -48.534 80.478 1.00 44.87 C +ATOM 897 N ASP A 130 58.240 -49.097 81.467 1.00 45.21 N +ATOM 898 CA ASP A 130 59.677 -48.895 81.661 1.00 45.92 C +ATOM 899 C ASP A 130 59.959 -47.682 82.524 1.00 42.79 C +ATOM 900 O ASP A 130 59.352 -46.624 82.350 1.00 41.85 O +ATOM 901 CB ASP A 130 60.397 -48.750 80.310 1.00 51.91 C +ATOM 902 CG ASP A 130 61.919 -48.745 80.452 1.00 60.62 C +ATOM 903 OD1 ASP A 130 62.527 -49.815 80.736 1.00 63.35 O +ATOM 904 OD2 ASP A 130 62.502 -47.650 80.289 1.00 59.38 O +ATOM 905 N HIS A 131 60.893 -47.841 83.459 1.00 45.40 N +ATOM 906 CA HIS A 131 61.290 -46.733 84.359 1.00 48.16 C +ATOM 907 C HIS A 131 61.873 -45.501 83.638 1.00 42.84 C +ATOM 908 O HIS A 131 61.808 -44.422 84.188 1.00 45.62 O +ATOM 909 CB HIS A 131 62.222 -47.211 85.511 1.00 49.88 C +ATOM 910 CG HIS A 131 63.662 -47.381 85.123 1.00 57.22 C +ATOM 911 ND1 HIS A 131 64.123 -48.448 84.374 1.00 59.34 N +ATOM 912 CD2 HIS A 131 64.749 -46.624 85.403 1.00 65.67 C +ATOM 913 CE1 HIS A 131 65.427 -48.335 84.203 1.00 61.39 C +ATOM 914 NE2 HIS A 131 65.832 -47.234 84.810 1.00 66.33 N +ATOM 915 N ASN A 132 62.419 -45.659 82.430 1.00 45.12 N +ATOM 916 CA ASN A 132 62.964 -44.531 81.619 1.00 49.18 C +ATOM 917 C ASN A 132 61.980 -43.869 80.625 1.00 51.05 C +ATOM 918 O ASN A 132 62.396 -43.030 79.842 1.00 48.52 O +ATOM 919 CB ASN A 132 64.247 -44.987 80.844 1.00 49.54 C +ATOM 920 CG ASN A 132 65.426 -45.339 81.779 1.00 55.45 C +ATOM 921 OD1 ASN A 132 66.286 -46.169 81.434 1.00 51.19 O +ATOM 922 ND2 ASN A 132 65.462 -44.715 82.971 1.00 49.45 N +ATOM 923 N PHE A 133 60.699 -44.247 80.637 1.00 50.03 N +ATOM 924 CA PHE A 133 59.704 -43.650 79.734 1.00 46.29 C +ATOM 925 C PHE A 133 59.411 -42.202 80.099 1.00 43.18 C +ATOM 926 O PHE A 133 59.225 -41.890 81.259 1.00 41.95 O +ATOM 927 CB PHE A 133 58.365 -44.453 79.748 1.00 46.44 C +ATOM 928 CG PHE A 133 57.221 -43.725 79.096 1.00 42.13 C +ATOM 929 CD1 PHE A 133 57.180 -43.562 77.710 1.00 40.44 C +ATOM 930 CD2 PHE A 133 56.208 -43.164 79.860 1.00 42.94 C +ATOM 931 CE1 PHE A 133 56.143 -42.877 77.116 1.00 41.07 C +ATOM 932 CE2 PHE A 133 55.156 -42.481 79.256 1.00 41.65 C +ATOM 933 CZ PHE A 133 55.122 -42.346 77.888 1.00 40.70 C +ATOM 934 N GLN A 134 59.326 -41.334 79.095 1.00 46.95 N +ATOM 935 CA GLN A 134 58.912 -39.953 79.307 1.00 51.92 C +ATOM 936 C GLN A 134 57.797 -39.576 78.333 1.00 47.64 C +ATOM 937 O GLN A 134 57.976 -39.630 77.124 1.00 43.15 O +ATOM 938 CB GLN A 134 60.104 -39.011 79.122 1.00 61.18 C +ATOM 939 CG GLN A 134 60.123 -37.879 80.136 1.00 71.29 C +ATOM 940 CD GLN A 134 60.962 -38.221 81.351 1.00 81.99 C +ATOM 941 OE1 GLN A 134 60.432 -38.499 82.427 1.00 86.33 O +ATOM 942 NE2 GLN A 134 62.291 -38.227 81.174 1.00 91.78 N +ATOM 943 N ALA A 135 56.648 -39.195 78.878 1.00 50.07 N +ATOM 944 CA ALA A 135 55.459 -38.918 78.077 1.00 50.98 C +ATOM 945 C ALA A 135 55.669 -37.741 77.137 1.00 51.75 C +ATOM 946 O ALA A 135 56.071 -36.654 77.584 1.00 47.91 O +ATOM 947 CB ALA A 135 54.291 -38.614 79.002 1.00 55.18 C +ATOM 948 N GLN A 136 55.372 -37.958 75.857 1.00 50.42 N +ATOM 949 CA GLN A 136 55.386 -36.906 74.838 1.00 51.64 C +ATOM 950 C GLN A 136 53.940 -36.738 74.334 1.00 45.39 C +ATOM 951 O GLN A 136 53.552 -37.317 73.302 1.00 41.77 O +ATOM 952 CB GLN A 136 56.351 -37.272 73.682 1.00 57.66 C +ATOM 953 CG GLN A 136 57.473 -38.219 74.065 1.00 66.44 C +ATOM 954 CD GLN A 136 58.585 -38.268 73.032 1.00 73.73 C +ATOM 955 OE1 GLN A 136 58.813 -39.294 72.368 1.00 79.89 O +ATOM 956 NE2 GLN A 136 59.288 -37.153 72.888 1.00 77.90 N +ATOM 957 N PRO A 137 53.105 -35.984 75.073 1.00 45.29 N +ATOM 958 CA PRO A 137 51.692 -35.879 74.638 1.00 48.48 C +ATOM 959 C PRO A 137 51.498 -35.430 73.162 1.00 48.36 C +ATOM 960 O PRO A 137 52.209 -34.535 72.693 1.00 56.45 O +ATOM 961 CB PRO A 137 51.092 -34.830 75.602 1.00 48.60 C +ATOM 962 CG PRO A 137 52.064 -34.632 76.714 1.00 46.59 C +ATOM 963 CD PRO A 137 53.334 -35.370 76.394 1.00 46.92 C +ATOM 964 N ASN A 138 50.573 -36.059 72.440 1.00 46.53 N +ATOM 965 CA ASN A 138 50.101 -35.526 71.148 1.00 45.82 C +ATOM 966 C ASN A 138 49.074 -34.430 71.474 1.00 43.72 C +ATOM 967 O ASN A 138 48.030 -34.740 71.998 1.00 45.51 O +ATOM 968 CB ASN A 138 49.511 -36.647 70.295 1.00 46.95 C +ATOM 969 CG ASN A 138 48.870 -36.161 69.014 1.00 49.36 C +ATOM 970 OD1 ASN A 138 48.661 -34.956 68.795 1.00 52.06 O +ATOM 971 ND2 ASN A 138 48.516 -37.121 68.157 1.00 46.11 N +ATOM 972 N PRO A 139 49.381 -33.142 71.183 1.00 45.94 N +ATOM 973 CA PRO A 139 48.493 -32.037 71.585 1.00 46.66 C +ATOM 974 C PRO A 139 47.123 -31.952 70.886 1.00 44.35 C +ATOM 975 O PRO A 139 46.207 -31.285 71.397 1.00 42.54 O +ATOM 976 CB PRO A 139 49.337 -30.789 71.297 1.00 45.91 C +ATOM 977 CG PRO A 139 50.243 -31.208 70.205 1.00 45.33 C +ATOM 978 CD PRO A 139 50.597 -32.623 70.524 1.00 46.02 C +ATOM 979 N ALA A 140 46.963 -32.639 69.765 1.00 43.97 N +ATOM 980 CA ALA A 140 45.638 -32.751 69.143 1.00 49.38 C +ATOM 981 C ALA A 140 44.666 -33.606 69.978 1.00 50.37 C +ATOM 982 O ALA A 140 43.456 -33.434 69.877 1.00 57.40 O +ATOM 983 CB ALA A 140 45.763 -33.333 67.742 1.00 49.15 C +ATOM 984 N GLU A 141 45.191 -34.534 70.776 1.00 49.04 N +ATOM 985 CA GLU A 141 44.347 -35.515 71.488 1.00 47.69 C +ATOM 986 C GLU A 141 44.412 -35.415 72.971 1.00 43.63 C +ATOM 987 O GLU A 141 43.394 -35.588 73.638 1.00 40.98 O +ATOM 988 CB GLU A 141 44.723 -36.917 71.070 1.00 48.31 C +ATOM 989 CG GLU A 141 45.035 -36.956 69.602 1.00 46.53 C +ATOM 990 CD GLU A 141 45.205 -38.329 69.096 1.00 45.45 C +ATOM 991 OE1 GLU A 141 44.534 -38.641 68.117 1.00 49.22 O +ATOM 992 OE2 GLU A 141 46.043 -39.067 69.635 1.00 51.44 O +ATOM 993 N VAL A 142 45.597 -35.088 73.481 1.00 43.56 N +ATOM 994 CA VAL A 142 45.894 -35.118 74.897 1.00 42.41 C +ATOM 995 C VAL A 142 46.408 -33.740 75.324 1.00 42.62 C +ATOM 996 O VAL A 142 47.402 -33.224 74.815 1.00 41.71 O +ATOM 997 CB VAL A 142 46.923 -36.241 75.168 1.00 40.67 C +ATOM 998 CG1 VAL A 142 47.579 -36.113 76.526 1.00 42.68 C +ATOM 999 CG2 VAL A 142 46.240 -37.581 75.060 1.00 39.35 C +ATOM 1000 N LYS A 143 45.720 -33.169 76.286 1.00 46.74 N +ATOM 1001 CA LYS A 143 46.064 -31.849 76.822 1.00 48.60 C +ATOM 1002 C LYS A 143 47.081 -31.942 77.967 1.00 46.18 C +ATOM 1003 O LYS A 143 47.749 -30.975 78.254 1.00 43.02 O +ATOM 1004 CB LYS A 143 44.760 -31.148 77.244 1.00 50.41 C +ATOM 1005 CG LYS A 143 44.867 -30.086 78.293 1.00 59.11 C +ATOM 1006 CD LYS A 143 43.517 -29.421 78.476 1.00 67.27 C +ATOM 1007 CE LYS A 143 43.564 -28.445 79.636 1.00 72.89 C +ATOM 1008 NZ LYS A 143 42.255 -27.750 79.740 1.00 82.81 N +ATOM 1009 N ASP A 144 47.191 -33.107 78.613 1.00 46.02 N +ATOM 1010 CA ASP A 144 48.001 -33.278 79.820 1.00 43.28 C +ATOM 1011 C ASP A 144 48.119 -34.773 80.196 1.00 44.02 C +ATOM 1012 O ASP A 144 47.266 -35.583 79.832 1.00 43.72 O +ATOM 1013 CB ASP A 144 47.349 -32.507 80.981 1.00 45.29 C +ATOM 1014 CG ASP A 144 48.281 -32.299 82.161 1.00 45.89 C +ATOM 1015 OD1 ASP A 144 49.495 -32.607 82.023 1.00 42.02 O +ATOM 1016 OD2 ASP A 144 47.779 -31.808 83.218 1.00 43.84 O +ATOM 1017 N VAL A 145 49.181 -35.109 80.923 1.00 43.16 N +ATOM 1018 CA VAL A 145 49.461 -36.457 81.429 1.00 42.31 C +ATOM 1019 C VAL A 145 49.917 -36.330 82.887 1.00 42.41 C +ATOM 1020 O VAL A 145 50.764 -35.507 83.178 1.00 49.58 O +ATOM 1021 CB VAL A 145 50.556 -37.117 80.580 1.00 43.78 C +ATOM 1022 CG1 VAL A 145 51.028 -38.416 81.181 1.00 47.06 C +ATOM 1023 CG2 VAL A 145 50.053 -37.367 79.160 1.00 45.79 C +ATOM 1024 N PHE A 146 49.344 -37.118 83.798 1.00 40.95 N +ATOM 1025 CA PHE A 146 49.753 -37.129 85.211 1.00 38.97 C +ATOM 1026 C PHE A 146 49.759 -38.533 85.862 1.00 37.90 C +ATOM 1027 O PHE A 146 49.128 -39.471 85.362 1.00 35.49 O +ATOM 1028 CB PHE A 146 48.889 -36.143 86.018 1.00 40.82 C +ATOM 1029 CG PHE A 146 47.418 -36.519 86.122 1.00 43.77 C +ATOM 1030 CD1 PHE A 146 46.566 -36.398 85.032 1.00 47.03 C +ATOM 1031 CD2 PHE A 146 46.886 -36.961 87.318 1.00 43.78 C +ATOM 1032 CE1 PHE A 146 45.222 -36.730 85.132 1.00 46.66 C +ATOM 1033 CE2 PHE A 146 45.543 -37.281 87.426 1.00 46.63 C +ATOM 1034 CZ PHE A 146 44.713 -37.179 86.326 1.00 45.96 C +ATOM 1035 N LEU A 147 50.463 -38.654 86.992 1.00 37.08 N +ATOM 1036 CA LEU A 147 50.505 -39.890 87.783 1.00 34.47 C +ATOM 1037 C LEU A 147 49.710 -39.728 89.073 1.00 35.11 C +ATOM 1038 O LEU A 147 49.635 -38.642 89.614 1.00 36.17 O +ATOM 1039 CB LEU A 147 51.941 -40.284 88.137 1.00 34.58 C +ATOM 1040 CG LEU A 147 52.931 -40.486 86.986 1.00 37.15 C +ATOM 1041 CD1 LEU A 147 54.301 -40.903 87.497 1.00 36.36 C +ATOM 1042 CD2 LEU A 147 52.426 -41.527 86.013 1.00 37.83 C +ATOM 1043 N VAL A 148 49.106 -40.821 89.549 1.00 32.18 N +ATOM 1044 CA VAL A 148 48.491 -40.859 90.859 1.00 31.27 C +ATOM 1045 C VAL A 148 49.021 -42.096 91.554 1.00 33.03 C +ATOM 1046 O VAL A 148 49.004 -43.182 90.967 1.00 39.17 O +ATOM 1047 CB VAL A 148 46.956 -40.979 90.772 1.00 29.77 C +ATOM 1048 CG1 VAL A 148 46.351 -40.968 92.167 1.00 30.91 C +ATOM 1049 CG2 VAL A 148 46.371 -39.865 89.906 1.00 29.74 C +ATOM 1050 N PRO A 149 49.491 -41.963 92.795 1.00 33.01 N +ATOM 1051 CA PRO A 149 49.832 -43.197 93.505 1.00 35.93 C +ATOM 1052 C PRO A 149 48.623 -44.162 93.647 1.00 36.93 C +ATOM 1053 O PRO A 149 47.497 -43.731 93.943 1.00 33.85 O +ATOM 1054 CB PRO A 149 50.268 -42.707 94.893 1.00 35.48 C +ATOM 1055 CG PRO A 149 50.506 -41.247 94.733 1.00 36.55 C +ATOM 1056 CD PRO A 149 49.549 -40.795 93.683 1.00 34.88 C +ATOM 1057 N LEU A 150 48.899 -45.448 93.477 1.00 35.23 N +ATOM 1058 CA LEU A 150 47.878 -46.476 93.443 1.00 35.34 C +ATOM 1059 C LEU A 150 47.116 -46.540 94.767 1.00 35.90 C +ATOM 1060 O LEU A 150 45.881 -46.687 94.781 1.00 36.11 O +ATOM 1061 CB LEU A 150 48.529 -47.819 93.082 1.00 33.81 C +ATOM 1062 CG LEU A 150 47.628 -48.967 92.697 1.00 33.39 C +ATOM 1063 CD1 LEU A 150 46.808 -48.683 91.439 1.00 34.51 C +ATOM 1064 CD2 LEU A 150 48.503 -50.183 92.491 1.00 34.34 C +ATOM 1065 N ALA A 151 47.848 -46.342 95.855 1.00 33.43 N +ATOM 1066 CA ALA A 151 47.286 -46.304 97.203 1.00 34.25 C +ATOM 1067 C ALA A 151 46.248 -45.206 97.446 1.00 34.72 C +ATOM 1068 O ALA A 151 45.422 -45.332 98.338 1.00 40.40 O +ATOM 1069 CB ALA A 151 48.407 -46.177 98.230 1.00 32.93 C +ATOM 1070 N TYR A 152 46.283 -44.121 96.688 1.00 34.70 N +ATOM 1071 CA TYR A 152 45.251 -43.083 96.806 1.00 34.07 C +ATOM 1072 C TYR A 152 43.803 -43.650 96.633 1.00 36.70 C +ATOM 1073 O TYR A 152 42.830 -43.185 97.272 1.00 33.31 O +ATOM 1074 CB TYR A 152 45.519 -41.974 95.779 1.00 34.02 C +ATOM 1075 CG TYR A 152 44.378 -41.015 95.659 1.00 36.97 C +ATOM 1076 CD1 TYR A 152 44.298 -39.875 96.465 1.00 34.72 C +ATOM 1077 CD2 TYR A 152 43.347 -41.264 94.744 1.00 36.72 C +ATOM 1078 CE1 TYR A 152 43.228 -38.997 96.338 1.00 37.55 C +ATOM 1079 CE2 TYR A 152 42.269 -40.417 94.623 1.00 37.37 C +ATOM 1080 CZ TYR A 152 42.196 -39.286 95.422 1.00 39.79 C +ATOM 1081 OH TYR A 152 41.081 -38.468 95.290 1.00 40.92 O +ATOM 1082 N PHE A 153 43.666 -44.655 95.774 1.00 33.73 N +ATOM 1083 CA PHE A 153 42.345 -45.154 95.435 1.00 36.78 C +ATOM 1084 C PHE A 153 41.734 -46.006 96.547 1.00 37.10 C +ATOM 1085 O PHE A 153 40.530 -46.259 96.519 1.00 36.18 O +ATOM 1086 CB PHE A 153 42.348 -45.844 94.066 1.00 33.77 C +ATOM 1087 CG PHE A 153 42.716 -44.917 92.976 1.00 33.93 C +ATOM 1088 CD1 PHE A 153 41.780 -43.992 92.498 1.00 34.82 C +ATOM 1089 CD2 PHE A 153 44.016 -44.866 92.489 1.00 32.25 C +ATOM 1090 CE1 PHE A 153 42.119 -43.089 91.492 1.00 31.67 C +ATOM 1091 CE2 PHE A 153 44.365 -43.954 91.504 1.00 31.84 C +ATOM 1092 CZ PHE A 153 43.413 -43.067 91.006 1.00 33.28 C +ATOM 1093 N LEU A 154 42.545 -46.380 97.533 1.00 36.01 N +ATOM 1094 CA LEU A 154 42.036 -46.953 98.777 1.00 38.29 C +ATOM 1095 C LEU A 154 41.511 -45.940 99.767 1.00 39.00 C +ATOM 1096 O LEU A 154 40.717 -46.322 100.582 1.00 43.24 O +ATOM 1097 CB LEU A 154 43.105 -47.799 99.477 1.00 41.60 C +ATOM 1098 CG LEU A 154 43.759 -48.886 98.630 1.00 44.01 C +ATOM 1099 CD1 LEU A 154 44.818 -49.601 99.434 1.00 47.04 C +ATOM 1100 CD2 LEU A 154 42.689 -49.837 98.136 1.00 43.81 C +ATOM 1101 N HIS A 155 41.956 -44.679 99.724 1.00 41.18 N +ATOM 1102 CA HIS A 155 41.450 -43.596 100.608 1.00 41.06 C +ATOM 1103 C HIS A 155 41.330 -42.287 99.845 1.00 41.30 C +ATOM 1104 O HIS A 155 42.041 -41.322 100.147 1.00 38.08 O +ATOM 1105 CB HIS A 155 42.397 -43.396 101.795 1.00 40.54 C +ATOM 1106 CG HIS A 155 42.461 -44.579 102.691 1.00 43.84 C +ATOM 1107 ND1 HIS A 155 41.411 -44.938 103.516 1.00 43.62 N +ATOM 1108 CD2 HIS A 155 43.422 -45.518 102.866 1.00 47.38 C +ATOM 1109 CE1 HIS A 155 41.731 -46.047 104.163 1.00 47.55 C +ATOM 1110 NE2 HIS A 155 42.951 -46.414 103.798 1.00 47.51 N +ATOM 1111 N PRO A 156 40.446 -42.254 98.836 1.00 41.39 N +ATOM 1112 CA PRO A 156 40.317 -41.075 97.991 1.00 44.86 C +ATOM 1113 C PRO A 156 39.544 -39.960 98.672 1.00 47.63 C +ATOM 1114 O PRO A 156 38.779 -40.216 99.605 1.00 51.08 O +ATOM 1115 CB PRO A 156 39.507 -41.607 96.799 1.00 45.94 C +ATOM 1116 CG PRO A 156 38.626 -42.646 97.408 1.00 43.94 C +ATOM 1117 CD PRO A 156 39.494 -43.312 98.441 1.00 42.58 C +ATOM 1118 N GLN A 157 39.742 -38.739 98.198 1.00 49.08 N +ATOM 1119 CA GLN A 157 38.926 -37.597 98.588 1.00 53.91 C +ATOM 1120 C GLN A 157 37.696 -37.529 97.658 1.00 53.60 C +ATOM 1121 O GLN A 157 37.821 -37.263 96.458 1.00 51.02 O +ATOM 1122 CB GLN A 157 39.758 -36.310 98.518 1.00 59.51 C +ATOM 1123 CG GLN A 157 39.014 -35.070 98.982 1.00 70.73 C +ATOM 1124 CD GLN A 157 39.866 -33.821 98.898 1.00 80.51 C +ATOM 1125 OE1 GLN A 157 40.884 -33.709 99.590 1.00 87.07 O +ATOM 1126 NE2 GLN A 157 39.458 -32.868 98.045 1.00 77.15 N +ATOM 1127 N VAL A 158 36.513 -37.754 98.221 1.00 56.70 N +ATOM 1128 CA VAL A 158 35.277 -37.919 97.444 1.00 57.24 C +ATOM 1129 C VAL A 158 34.440 -36.643 97.457 1.00 55.94 C +ATOM 1130 O VAL A 158 34.413 -35.929 98.436 1.00 55.57 O +ATOM 1131 CB VAL A 158 34.422 -39.089 98.002 1.00 59.29 C +ATOM 1132 CG1 VAL A 158 33.294 -39.467 97.025 1.00 57.86 C +ATOM 1133 CG2 VAL A 158 35.308 -40.290 98.315 1.00 57.64 C +ATOM 1134 N HIS A 159 33.773 -36.369 96.351 1.00 66.62 N +ATOM 1135 CA HIS A 159 32.838 -35.259 96.226 1.00 74.27 C +ATOM 1136 C HIS A 159 31.590 -35.810 95.505 1.00 73.67 C +ATOM 1137 O HIS A 159 31.723 -36.636 94.609 1.00 71.50 O +ATOM 1138 CB HIS A 159 33.507 -34.097 95.469 1.00 79.66 C +ATOM 1139 CG HIS A 159 32.597 -32.929 95.234 1.00 96.86 C +ATOM 1140 ND1 HIS A 159 32.284 -32.017 96.222 1.00103.33 N +ATOM 1141 CD2 HIS A 159 31.910 -32.541 94.132 1.00 98.20 C +ATOM 1142 CE1 HIS A 159 31.455 -31.111 95.735 1.00102.94 C +ATOM 1143 NE2 HIS A 159 31.210 -31.406 94.470 1.00 99.64 N +ATOM 1144 N ASP A 160 30.385 -35.385 95.899 1.00 81.63 N +ATOM 1145 CA ASP A 160 29.136 -35.944 95.325 1.00 80.52 C +ATOM 1146 C ASP A 160 28.389 -34.943 94.420 1.00 78.90 C +ATOM 1147 O ASP A 160 28.156 -33.809 94.826 1.00 78.40 O +ATOM 1148 CB ASP A 160 28.252 -36.480 96.456 1.00 83.53 C +ATOM 1149 CG ASP A 160 28.927 -37.619 97.251 1.00 84.35 C +ATOM 1150 OD1 ASP A 160 29.861 -38.272 96.732 1.00 90.65 O +ATOM 1151 OD2 ASP A 160 28.526 -37.870 98.406 1.00 80.37 O +ATOM 1152 N GLN A 161 28.064 -35.362 93.190 1.00 81.05 N +ATOM 1153 CA GLN A 161 27.393 -34.516 92.181 1.00 83.40 C +ATOM 1154 C GLN A 161 26.061 -35.158 91.780 1.00 90.25 C +ATOM 1155 O GLN A 161 25.349 -35.724 92.621 1.00 92.11 O +ATOM 1156 CB GLN A 161 28.282 -34.328 90.939 1.00 76.16 C +ATOM 1157 N ILE A 172 23.152 -39.627 93.085 1.00 95.75 N +ATOM 1158 CA ILE A 172 24.360 -39.103 93.718 1.00102.12 C +ATOM 1159 C ILE A 172 25.588 -39.875 93.187 1.00 92.50 C +ATOM 1160 O ILE A 172 25.788 -41.043 93.511 1.00 87.04 O +ATOM 1161 CB ILE A 172 24.228 -39.107 95.281 1.00110.62 C +ATOM 1162 CG1 ILE A 172 23.375 -37.897 95.772 1.00118.58 C +ATOM 1163 CG2 ILE A 172 25.585 -39.164 95.994 1.00106.91 C +ATOM 1164 CD1 ILE A 172 23.903 -36.495 95.464 1.00118.96 C +ATOM 1165 N ASN A 173 26.393 -39.183 92.373 1.00 86.96 N +ATOM 1166 CA ASN A 173 27.576 -39.730 91.682 1.00 76.46 C +ATOM 1167 C ASN A 173 28.872 -39.455 92.478 1.00 68.23 C +ATOM 1168 O ASN A 173 29.185 -38.292 92.724 1.00 66.16 O +ATOM 1169 CB ASN A 173 27.678 -39.061 90.290 1.00 72.76 C +ATOM 1170 CG ASN A 173 28.695 -39.728 89.374 1.00 74.47 C +ATOM 1171 OD1 ASN A 173 28.937 -40.930 89.464 1.00 76.50 O +ATOM 1172 ND2 ASN A 173 29.288 -38.947 88.475 1.00 72.89 N +ATOM 1173 N HIS A 174 29.613 -40.505 92.865 1.00 64.26 N +ATOM 1174 CA HIS A 174 30.931 -40.357 93.541 1.00 67.34 C +ATOM 1175 C HIS A 174 32.069 -39.923 92.556 1.00 63.80 C +ATOM 1176 O HIS A 174 32.408 -40.665 91.637 1.00 64.81 O +ATOM 1177 CB HIS A 174 31.362 -41.652 94.252 1.00 68.44 C +ATOM 1178 CG HIS A 174 30.413 -42.133 95.309 1.00 74.76 C +ATOM 1179 ND1 HIS A 174 29.915 -41.316 96.301 1.00 78.48 N +ATOM 1180 CD2 HIS A 174 29.904 -43.367 95.548 1.00 75.60 C +ATOM 1181 CE1 HIS A 174 29.127 -42.023 97.095 1.00 79.79 C +ATOM 1182 NE2 HIS A 174 29.100 -43.270 96.656 1.00 76.57 N +ATOM 1183 N ILE A 175 32.628 -38.724 92.766 1.00 58.88 N +ATOM 1184 CA ILE A 175 33.773 -38.181 92.018 1.00 57.72 C +ATOM 1185 C ILE A 175 35.009 -38.110 92.945 1.00 53.42 C +ATOM 1186 O ILE A 175 34.887 -37.659 94.077 1.00 53.04 O +ATOM 1187 CB ILE A 175 33.444 -36.761 91.486 1.00 61.53 C +ATOM 1188 CG1 ILE A 175 32.264 -36.820 90.504 1.00 67.40 C +ATOM 1189 CG2 ILE A 175 34.653 -36.101 90.820 1.00 59.05 C +ATOM 1190 CD1 ILE A 175 31.643 -35.467 90.168 1.00 72.92 C +ATOM 1191 N PHE A 176 36.180 -38.559 92.466 1.00 45.34 N +ATOM 1192 CA PHE A 176 37.452 -38.414 93.196 1.00 41.28 C +ATOM 1193 C PHE A 176 38.154 -37.096 92.802 1.00 42.22 C +ATOM 1194 O PHE A 176 38.185 -36.745 91.622 1.00 38.08 O +ATOM 1195 CB PHE A 176 38.408 -39.587 92.903 1.00 39.65 C +ATOM 1196 CG PHE A 176 37.878 -40.975 93.251 1.00 39.52 C +ATOM 1197 CD1 PHE A 176 36.806 -41.184 94.133 1.00 43.67 C +ATOM 1198 CD2 PHE A 176 38.490 -42.089 92.708 1.00 39.17 C +ATOM 1199 CE1 PHE A 176 36.360 -42.478 94.427 1.00 42.79 C +ATOM 1200 CE2 PHE A 176 38.065 -43.375 93.007 1.00 39.66 C +ATOM 1201 CZ PHE A 176 36.999 -43.573 93.870 1.00 41.64 C +ATOM 1202 N GLU A 177 38.711 -36.385 93.792 1.00 46.56 N +ATOM 1203 CA GLU A 177 39.556 -35.181 93.589 1.00 47.44 C +ATOM 1204 C GLU A 177 40.991 -35.510 94.007 1.00 44.06 C +ATOM 1205 O GLU A 177 41.227 -35.842 95.168 1.00 41.04 O +ATOM 1206 CB GLU A 177 39.088 -33.998 94.457 1.00 51.87 C +ATOM 1207 CG GLU A 177 37.590 -33.710 94.496 1.00 61.68 C +ATOM 1208 CD GLU A 177 37.081 -32.716 93.454 1.00 73.02 C +ATOM 1209 OE1 GLU A 177 35.920 -32.269 93.624 1.00 89.23 O +ATOM 1210 OE2 GLU A 177 37.797 -32.382 92.478 1.00 79.63 O +ATOM 1211 N TYR A 178 41.943 -35.418 93.082 1.00 39.97 N +ATOM 1212 CA TYR A 178 43.349 -35.667 93.400 1.00 39.29 C +ATOM 1213 C TYR A 178 44.128 -34.370 93.178 1.00 39.15 C +ATOM 1214 O TYR A 178 44.085 -33.821 92.090 1.00 35.99 O +ATOM 1215 CB TYR A 178 43.961 -36.782 92.517 1.00 37.93 C +ATOM 1216 CG TYR A 178 45.464 -36.934 92.737 1.00 38.23 C +ATOM 1217 CD1 TYR A 178 45.934 -37.511 93.899 1.00 40.01 C +ATOM 1218 CD2 TYR A 178 46.411 -36.433 91.821 1.00 38.58 C +ATOM 1219 CE1 TYR A 178 47.286 -37.641 94.147 1.00 39.83 C +ATOM 1220 CE2 TYR A 178 47.783 -36.554 92.063 1.00 37.71 C +ATOM 1221 CZ TYR A 178 48.204 -37.150 93.244 1.00 40.36 C +ATOM 1222 OH TYR A 178 49.528 -37.295 93.578 1.00 43.89 O +ATOM 1223 N THR A 179 44.861 -33.919 94.196 1.00 40.00 N +ATOM 1224 CA THR A 179 45.734 -32.755 94.084 1.00 41.28 C +ATOM 1225 C THR A 179 47.190 -33.230 94.024 1.00 39.55 C +ATOM 1226 O THR A 179 47.661 -33.897 94.925 1.00 40.85 O +ATOM 1227 CB THR A 179 45.521 -31.778 95.257 1.00 42.35 C +ATOM 1228 OG1 THR A 179 44.122 -31.442 95.364 1.00 43.90 O +ATOM 1229 CG2 THR A 179 46.346 -30.502 95.044 1.00 41.41 C +ATOM 1230 N ASN A 180 47.887 -32.906 92.942 1.00 40.92 N +ATOM 1231 CA ASN A 180 49.273 -33.341 92.747 1.00 41.07 C +ATOM 1232 C ASN A 180 50.169 -32.447 93.644 1.00 41.91 C +ATOM 1233 O ASN A 180 50.211 -31.240 93.440 1.00 37.18 O +ATOM 1234 CB ASN A 180 49.585 -33.208 91.259 1.00 40.83 C +ATOM 1235 CG ASN A 180 51.039 -33.443 90.910 1.00 43.25 C +ATOM 1236 OD1 ASN A 180 51.872 -33.844 91.726 1.00 43.18 O +ATOM 1237 ND2 ASN A 180 51.352 -33.165 89.660 1.00 49.24 N +ATOM 1238 N PRO A 181 50.830 -33.023 94.670 1.00 41.45 N +ATOM 1239 CA PRO A 181 51.630 -32.141 95.559 1.00 41.41 C +ATOM 1240 C PRO A 181 52.847 -31.469 94.864 1.00 41.55 C +ATOM 1241 O PRO A 181 53.379 -30.517 95.393 1.00 38.87 O +ATOM 1242 CB PRO A 181 52.089 -33.096 96.687 1.00 37.95 C +ATOM 1243 CG PRO A 181 52.103 -34.446 96.046 1.00 37.44 C +ATOM 1244 CD PRO A 181 50.916 -34.435 95.102 1.00 37.94 C +ATOM 1245 N GLU A 182 53.270 -31.957 93.701 1.00 48.11 N +ATOM 1246 CA GLU A 182 54.312 -31.276 92.888 1.00 55.23 C +ATOM 1247 C GLU A 182 53.981 -29.833 92.451 1.00 53.37 C +ATOM 1248 O GLU A 182 54.833 -28.944 92.585 1.00 52.11 O +ATOM 1249 CB GLU A 182 54.584 -32.070 91.622 1.00 63.66 C +ATOM 1250 CG GLU A 182 55.249 -33.418 91.844 1.00 70.17 C +ATOM 1251 CD GLU A 182 56.691 -33.301 92.291 1.00 76.68 C +ATOM 1252 OE1 GLU A 182 57.490 -32.539 91.656 1.00 78.01 O +ATOM 1253 OE2 GLU A 182 57.011 -33.997 93.279 1.00 77.72 O +ATOM 1254 N ASP A 183 52.762 -29.623 91.934 1.00 50.14 N +ATOM 1255 CA ASP A 183 52.290 -28.322 91.413 1.00 46.88 C +ATOM 1256 C ASP A 183 50.957 -27.763 91.965 1.00 47.74 C +ATOM 1257 O ASP A 183 50.512 -26.687 91.540 1.00 49.32 O +ATOM 1258 CB ASP A 183 52.192 -28.387 89.884 1.00 51.55 C +ATOM 1259 CG ASP A 183 51.175 -29.454 89.374 1.00 59.94 C +ATOM 1260 OD1 ASP A 183 50.174 -29.740 90.079 1.00 56.70 O +ATOM 1261 OD2 ASP A 183 51.384 -29.997 88.253 1.00 63.33 O +ATOM 1262 N GLY A 184 50.290 -28.471 92.873 1.00 48.75 N +ATOM 1263 CA GLY A 184 48.980 -28.010 93.423 1.00 48.14 C +ATOM 1264 C GLY A 184 47.736 -28.098 92.535 1.00 48.10 C +ATOM 1265 O GLY A 184 46.615 -27.701 92.963 1.00 44.86 O +ATOM 1266 N VAL A 185 47.907 -28.630 91.315 1.00 46.97 N +ATOM 1267 CA VAL A 185 46.784 -28.817 90.388 1.00 49.23 C +ATOM 1268 C VAL A 185 45.861 -29.963 90.824 1.00 48.09 C +ATOM 1269 O VAL A 185 46.337 -31.069 91.140 1.00 47.15 O +ATOM 1270 CB VAL A 185 47.265 -29.077 88.951 1.00 53.00 C +ATOM 1271 CG1 VAL A 185 46.077 -29.281 88.012 1.00 52.55 C +ATOM 1272 CG2 VAL A 185 48.117 -27.908 88.467 1.00 54.54 C +ATOM 1273 N THR A 186 44.557 -29.678 90.841 1.00 45.24 N +ATOM 1274 CA THR A 186 43.540 -30.649 91.217 1.00 49.39 C +ATOM 1275 C THR A 186 42.806 -31.240 90.004 1.00 50.32 C +ATOM 1276 O THR A 186 42.266 -30.518 89.183 1.00 56.10 O +ATOM 1277 CB THR A 186 42.576 -30.044 92.234 1.00 48.73 C +ATOM 1278 OG1 THR A 186 43.307 -29.801 93.443 1.00 51.19 O +ATOM 1279 CG2 THR A 186 41.405 -30.992 92.561 1.00 50.83 C +ATOM 1280 N TYR A 187 42.820 -32.566 89.899 1.00 49.05 N +ATOM 1281 CA TYR A 187 42.169 -33.278 88.811 1.00 45.18 C +ATOM 1282 C TYR A 187 40.944 -34.012 89.354 1.00 43.86 C +ATOM 1283 O TYR A 187 40.936 -34.480 90.499 1.00 46.53 O +ATOM 1284 CB TYR A 187 43.127 -34.289 88.181 1.00 44.66 C +ATOM 1285 CG TYR A 187 44.406 -33.739 87.588 1.00 47.77 C +ATOM 1286 CD1 TYR A 187 44.477 -33.357 86.237 1.00 51.01 C +ATOM 1287 CD2 TYR A 187 45.568 -33.620 88.363 1.00 46.66 C +ATOM 1288 CE1 TYR A 187 45.666 -32.866 85.688 1.00 52.60 C +ATOM 1289 CE2 TYR A 187 46.761 -33.145 87.821 1.00 45.74 C +ATOM 1290 CZ TYR A 187 46.816 -32.763 86.491 1.00 52.06 C +ATOM 1291 OH TYR A 187 48.011 -32.285 85.961 1.00 55.22 O +ATOM 1292 N GLN A 188 39.921 -34.114 88.513 1.00 45.54 N +ATOM 1293 CA GLN A 188 38.712 -34.898 88.790 1.00 47.75 C +ATOM 1294 C GLN A 188 38.759 -36.217 88.038 1.00 42.01 C +ATOM 1295 O GLN A 188 38.942 -36.214 86.820 1.00 37.37 O +ATOM 1296 CB GLN A 188 37.452 -34.165 88.339 1.00 52.13 C +ATOM 1297 CG GLN A 188 37.152 -32.895 89.122 1.00 64.21 C +ATOM 1298 CD GLN A 188 35.655 -32.616 89.224 1.00 73.90 C +ATOM 1299 OE1 GLN A 188 34.880 -32.810 88.254 1.00 74.13 O +ATOM 1300 NE2 GLN A 188 35.231 -32.174 90.410 1.00 77.49 N +ATOM 1301 N ILE A 189 38.537 -37.311 88.763 1.00 37.57 N +ATOM 1302 CA ILE A 189 38.522 -38.652 88.205 1.00 39.16 C +ATOM 1303 C ILE A 189 37.138 -39.291 88.487 1.00 38.46 C +ATOM 1304 O ILE A 189 36.720 -39.355 89.639 1.00 35.51 O +ATOM 1305 CB ILE A 189 39.674 -39.522 88.808 1.00 37.52 C +ATOM 1306 CG1 ILE A 189 41.023 -38.798 88.680 1.00 40.66 C +ATOM 1307 CG2 ILE A 189 39.759 -40.876 88.107 1.00 36.87 C +ATOM 1308 CD1 ILE A 189 42.213 -39.479 89.339 1.00 39.16 C +ATOM 1309 N LYS A 190 36.468 -39.805 87.447 1.00 39.34 N +ATOM 1310 CA LYS A 190 35.134 -40.372 87.595 1.00 40.00 C +ATOM 1311 C LYS A 190 34.765 -41.434 86.565 1.00 37.97 C +ATOM 1312 O LYS A 190 35.551 -41.743 85.648 1.00 37.04 O +ATOM 1313 CB LYS A 190 34.120 -39.241 87.558 1.00 47.31 C +ATOM 1314 CG LYS A 190 34.053 -38.467 86.248 1.00 49.59 C +ATOM 1315 CD LYS A 190 33.435 -37.090 86.473 1.00 54.86 C +ATOM 1316 CE LYS A 190 33.615 -36.145 85.286 1.00 65.94 C +ATOM 1317 NZ LYS A 190 34.181 -34.823 85.736 1.00 73.66 N +ATOM 1318 N GLY A 191 33.583 -42.037 86.739 1.00 36.71 N +ATOM 1319 CA GLY A 191 33.075 -42.978 85.740 1.00 36.94 C +ATOM 1320 C GLY A 191 33.874 -44.277 85.661 1.00 36.06 C +ATOM 1321 O GLY A 191 34.414 -44.728 86.681 1.00 37.33 O +ATOM 1322 N MET A 192 33.957 -44.855 84.463 0.62 35.83 N +ATOM 1323 CA MET A 192 34.675 -46.103 84.267 0.62 39.92 C +ATOM 1324 C MET A 192 36.167 -45.970 84.642 0.62 35.52 C +ATOM 1325 O MET A 192 36.758 -46.910 85.184 0.62 32.10 O +ATOM 1326 CB MET A 192 34.502 -46.635 82.826 0.62 45.02 C +ATOM 1327 CG MET A 192 35.253 -45.864 81.733 0.62 54.72 C +ATOM 1328 SD MET A 192 35.430 -46.763 80.166 0.62 64.76 S +ATOM 1329 CE MET A 192 36.958 -46.032 79.570 0.62 61.72 C +ATOM 1330 N THR A 193 36.748 -44.802 84.349 1.00 31.49 N +ATOM 1331 CA THR A 193 38.160 -44.499 84.658 1.00 30.45 C +ATOM 1332 C THR A 193 38.435 -44.664 86.145 1.00 29.69 C +ATOM 1333 O THR A 193 39.418 -45.332 86.550 1.00 33.11 O +ATOM 1334 CB THR A 193 38.547 -43.064 84.211 1.00 29.76 C +ATOM 1335 OG1 THR A 193 38.381 -42.925 82.786 1.00 28.98 O +ATOM 1336 CG2 THR A 193 40.004 -42.747 84.571 1.00 30.26 C +ATOM 1337 N ALA A 194 37.554 -44.097 86.952 1.00 26.63 N +ATOM 1338 CA ALA A 194 37.626 -44.280 88.411 1.00 28.29 C +ATOM 1339 C ALA A 194 37.317 -45.708 88.872 1.00 28.05 C +ATOM 1340 O ALA A 194 37.975 -46.183 89.787 1.00 28.53 O +ATOM 1341 CB ALA A 194 36.720 -43.282 89.134 1.00 27.49 C +ATOM 1342 N ASN A 195 36.337 -46.390 88.260 1.00 29.66 N +ATOM 1343 CA ASN A 195 36.019 -47.794 88.645 1.00 30.22 C +ATOM 1344 C ASN A 195 37.218 -48.724 88.432 1.00 27.43 C +ATOM 1345 O ASN A 195 37.546 -49.528 89.298 1.00 29.19 O +ATOM 1346 CB ASN A 195 34.799 -48.375 87.896 1.00 30.33 C +ATOM 1347 CG ASN A 195 33.515 -47.570 88.115 1.00 34.32 C +ATOM 1348 OD1 ASN A 195 33.375 -46.857 89.091 1.00 34.06 O +ATOM 1349 ND2 ASN A 195 32.571 -47.681 87.172 1.00 35.09 N +ATOM 1350 N LEU A 196 37.878 -48.583 87.292 1.00 27.41 N +ATOM 1351 CA LEU A 196 39.042 -49.416 86.928 1.00 27.59 C +ATOM 1352 C LEU A 196 40.270 -49.138 87.814 1.00 28.32 C +ATOM 1353 O LEU A 196 41.033 -50.053 88.170 1.00 29.18 O +ATOM 1354 CB LEU A 196 39.378 -49.261 85.437 1.00 26.61 C +ATOM 1355 CG LEU A 196 38.334 -49.801 84.441 1.00 28.90 C +ATOM 1356 CD1 LEU A 196 38.667 -49.387 83.011 1.00 31.33 C +ATOM 1357 CD2 LEU A 196 38.193 -51.312 84.478 1.00 28.43 C +ATOM 1358 N ALA A 197 40.447 -47.889 88.207 1.00 29.25 N +ATOM 1359 CA ALA A 197 41.589 -47.544 89.059 1.00 30.06 C +ATOM 1360 C ALA A 197 41.475 -48.205 90.446 1.00 29.66 C +ATOM 1361 O ALA A 197 42.463 -48.707 91.000 1.00 24.73 O +ATOM 1362 CB ALA A 197 41.710 -46.029 89.173 1.00 29.84 C +ATOM 1363 N VAL A 198 40.259 -48.169 91.002 1.00 30.34 N +ATOM 1364 CA VAL A 198 39.953 -48.826 92.290 1.00 28.25 C +ATOM 1365 C VAL A 198 40.135 -50.320 92.149 1.00 27.82 C +ATOM 1366 O VAL A 198 40.797 -50.917 92.974 1.00 30.61 O +ATOM 1367 CB VAL A 198 38.512 -48.462 92.786 1.00 28.88 C +ATOM 1368 CG1 VAL A 198 38.034 -49.342 93.930 1.00 29.05 C +ATOM 1369 CG2 VAL A 198 38.447 -47.000 93.217 1.00 28.99 C +ATOM 1370 N LEU A 199 39.591 -50.919 91.091 1.00 27.51 N +ATOM 1371 CA LEU A 199 39.813 -52.343 90.841 1.00 29.04 C +ATOM 1372 C LEU A 199 41.296 -52.763 90.901 1.00 29.26 C +ATOM 1373 O LEU A 199 41.652 -53.691 91.620 1.00 30.51 O +ATOM 1374 CB LEU A 199 39.214 -52.759 89.486 1.00 28.64 C +ATOM 1375 CG LEU A 199 39.448 -54.224 89.072 1.00 29.65 C +ATOM 1376 CD1 LEU A 199 38.834 -55.218 90.043 1.00 32.44 C +ATOM 1377 CD2 LEU A 199 38.940 -54.482 87.665 1.00 30.94 C +ATOM 1378 N VAL A 200 42.133 -52.088 90.119 1.00 31.14 N +ATOM 1379 CA VAL A 200 43.595 -52.350 90.044 1.00 31.96 C +ATOM 1380 C VAL A 200 44.281 -52.191 91.418 1.00 33.55 C +ATOM 1381 O VAL A 200 45.065 -53.072 91.819 1.00 31.89 O +ATOM 1382 CB VAL A 200 44.270 -51.415 88.997 1.00 31.19 C +ATOM 1383 CG1 VAL A 200 45.779 -51.407 89.147 1.00 32.07 C +ATOM 1384 CG2 VAL A 200 43.922 -51.890 87.597 1.00 30.93 C +ATOM 1385 N ALA A 201 43.973 -51.090 92.125 1.00 30.45 N +ATOM 1386 CA ALA A 201 44.419 -50.894 93.522 1.00 30.09 C +ATOM 1387 C ALA A 201 44.035 -52.018 94.476 1.00 31.80 C +ATOM 1388 O ALA A 201 44.881 -52.460 95.260 1.00 31.62 O +ATOM 1389 CB ALA A 201 43.895 -49.589 94.069 1.00 30.49 C +ATOM 1390 N PHE A 202 42.781 -52.492 94.433 1.00 31.51 N +ATOM 1391 CA PHE A 202 42.410 -53.681 95.248 1.00 31.08 C +ATOM 1392 C PHE A 202 43.227 -54.911 94.846 1.00 32.96 C +ATOM 1393 O PHE A 202 43.785 -55.600 95.699 1.00 31.71 O +ATOM 1394 CB PHE A 202 40.927 -54.081 95.130 1.00 29.37 C +ATOM 1395 CG PHE A 202 39.952 -53.123 95.742 1.00 29.58 C +ATOM 1396 CD1 PHE A 202 40.318 -52.184 96.718 1.00 30.42 C +ATOM 1397 CD2 PHE A 202 38.606 -53.213 95.379 1.00 31.16 C +ATOM 1398 CE1 PHE A 202 39.362 -51.313 97.268 1.00 32.11 C +ATOM 1399 CE2 PHE A 202 37.646 -52.361 95.935 1.00 33.52 C +ATOM 1400 CZ PHE A 202 38.028 -51.395 96.881 1.00 31.65 C +ATOM 1401 N ILE A 203 43.273 -55.213 93.549 1.00 31.76 N +ATOM 1402 CA ILE A 203 43.993 -56.411 93.113 1.00 31.80 C +ATOM 1403 C ILE A 203 45.417 -56.480 93.675 1.00 30.97 C +ATOM 1404 O ILE A 203 45.842 -57.522 94.115 1.00 32.27 O +ATOM 1405 CB ILE A 203 44.011 -56.547 91.582 1.00 29.88 C +ATOM 1406 CG1 ILE A 203 42.615 -56.932 91.089 1.00 31.22 C +ATOM 1407 CG2 ILE A 203 44.985 -57.633 91.144 1.00 31.22 C +ATOM 1408 CD1 ILE A 203 42.412 -56.800 89.584 1.00 31.70 C +ATOM 1409 N ILE A 204 46.136 -55.364 93.641 1.00 33.28 N +ATOM 1410 CA ILE A 204 47.576 -55.334 93.915 1.00 33.93 C +ATOM 1411 C ILE A 204 47.918 -55.068 95.381 1.00 33.13 C +ATOM 1412 O ILE A 204 48.932 -55.556 95.854 1.00 32.45 O +ATOM 1413 CB ILE A 204 48.280 -54.264 93.017 1.00 35.48 C +ATOM 1414 CG1 ILE A 204 48.244 -54.680 91.535 1.00 35.26 C +ATOM 1415 CG2 ILE A 204 49.740 -54.070 93.406 1.00 36.71 C +ATOM 1416 CD1 ILE A 204 48.712 -53.599 90.590 1.00 35.62 C +ATOM 1417 N LEU A 205 47.120 -54.253 96.073 1.00 34.19 N +ATOM 1418 CA LEU A 205 47.454 -53.824 97.430 1.00 35.43 C +ATOM 1419 C LEU A 205 46.708 -54.548 98.558 1.00 36.13 C +ATOM 1420 O LEU A 205 47.160 -54.484 99.689 1.00 36.79 O +ATOM 1421 CB LEU A 205 47.247 -52.323 97.590 1.00 34.69 C +ATOM 1422 CG LEU A 205 48.010 -51.393 96.654 1.00 38.12 C +ATOM 1423 CD1 LEU A 205 47.594 -49.982 96.995 1.00 36.91 C +ATOM 1424 CD2 LEU A 205 49.541 -51.525 96.741 1.00 39.01 C +ATOM 1425 N GLU A 206 45.607 -55.231 98.273 1.00 36.81 N +ATOM 1426 CA GLU A 206 44.854 -55.918 99.334 1.00 42.36 C +ATOM 1427 C GLU A 206 45.680 -56.976 100.028 1.00 43.88 C +ATOM 1428 O GLU A 206 46.457 -57.657 99.379 1.00 41.67 O +ATOM 1429 CB GLU A 206 43.569 -56.571 98.834 1.00 41.28 C +ATOM 1430 CG GLU A 206 43.746 -57.881 98.078 1.00 45.02 C +ATOM 1431 CD GLU A 206 42.430 -58.463 97.579 1.00 51.22 C +ATOM 1432 OE1 GLU A 206 41.344 -57.945 97.947 1.00 51.29 O +ATOM 1433 OE2 GLU A 206 42.495 -59.435 96.799 1.00 55.34 O +ATOM 1434 N LYS A 207 45.480 -57.105 101.342 1.00 51.24 N +ATOM 1435 CA LYS A 207 46.095 -58.161 102.168 1.00 59.50 C +ATOM 1436 C LYS A 207 47.623 -58.238 102.023 1.00 60.98 C +ATOM 1437 O LYS A 207 48.122 -59.233 101.509 1.00 65.86 O +ATOM 1438 CB LYS A 207 45.476 -59.529 101.846 1.00 62.79 C +ATOM 1439 CG LYS A 207 44.059 -59.729 102.333 1.00 71.02 C +ATOM 1440 CD LYS A 207 43.709 -61.218 102.279 1.00 82.75 C +ATOM 1441 CE LYS A 207 44.291 -62.000 103.467 1.00 85.07 C +ATOM 1442 NZ LYS A 207 44.951 -63.258 103.017 1.00 86.02 N +ATOM 1443 N LYS A 208 48.353 -57.199 102.453 1.00 65.75 N +ATOM 1444 CA LYS A 208 49.835 -57.190 102.395 1.00 81.45 C +ATOM 1445 C LYS A 208 50.469 -56.799 103.745 1.00 86.22 C +ATOM 1446 O LYS A 208 50.028 -55.816 104.356 1.00 73.38 O +ATOM 1447 CB LYS A 208 50.369 -56.249 101.285 1.00 89.25 C +ATOM 1448 CG LYS A 208 50.531 -56.906 99.913 1.00 91.32 C +ATOM 1449 CD LYS A 208 51.785 -56.470 99.170 1.00 92.88 C +ATOM 1450 CE LYS A 208 51.747 -54.999 98.807 1.00 92.46 C +ATOM 1451 NZ LYS A 208 52.588 -54.764 97.605 1.00 99.80 N +ATOM 1452 N PRO A 209 51.506 -57.566 104.205 1.00 98.41 N +ATOM 1453 CA PRO A 209 52.330 -57.170 105.378 1.00 99.39 C +ATOM 1454 C PRO A 209 53.065 -55.814 105.229 1.00 98.96 C +ATOM 1455 O PRO A 209 53.300 -55.369 104.104 1.00 95.41 O +ATOM 1456 CB PRO A 209 53.353 -58.319 105.493 1.00 98.81 C +ATOM 1457 CG PRO A 209 52.698 -59.496 104.846 1.00 96.59 C +ATOM 1458 CD PRO A 209 51.849 -58.935 103.741 1.00 96.01 C +ATOM 1459 N THR A 210 53.398 -55.171 106.353 1.00100.71 N +ATOM 1460 CA THR A 210 54.290 -53.993 106.366 1.00104.85 C +ATOM 1461 C THR A 210 55.640 -54.361 107.005 1.00102.90 C +ATOM 1462 O THR A 210 56.683 -54.337 106.345 1.00 87.40 O +ATOM 1463 CB THR A 210 53.657 -52.764 107.082 1.00104.75 C +ATOM 1464 OG1 THR A 210 53.640 -52.948 108.509 1.00101.45 O +ATOM 1465 CG2 THR A 210 52.243 -52.517 106.574 1.00102.63 C +TER 1466 THR A 210 +HETATM 1467 O HOH B 1 49.980 -52.344 68.182 1.00 48.00 O +HETATM 1468 O HOH B 2 34.353 -58.917 71.655 1.00 38.39 O +HETATM 1469 O HOH B 5 52.904 -39.443 69.430 1.00 56.63 O +HETATM 1470 O HOH B 6 48.416 -52.900 65.648 1.00 33.90 O +HETATM 1471 O HOH B 8 36.868 -54.820 73.025 1.00 30.81 O +HETATM 1472 O HOH B 9 34.902 -64.340 72.746 1.00 40.65 O +HETATM 1473 O HOH B 10 41.692 -55.893 63.850 1.00 32.95 O +HETATM 1474 O HOH B 11 43.092 -40.508 75.824 1.00 54.44 O +HETATM 1475 O HOH B 12 48.881 -55.571 65.520 1.00 36.44 O +HETATM 1476 O HOH B 13 65.280 -48.309 80.238 1.00 51.88 O +HETATM 1477 O HOH B 14 39.016 -53.814 71.325 1.00 43.91 O +HETATM 1478 O HOH B 15 49.718 -31.428 75.357 1.00 48.62 O +HETATM 1479 O HOH B 17 34.678 -52.650 66.283 1.00 40.50 O +HETATM 1480 O HOH B 19 49.195 -51.243 63.593 1.00 50.70 O +HETATM 1481 O HOH B 20 35.411 -42.359 82.741 1.00 41.32 O +HETATM 1482 O HOH B 21 44.650 -59.441 73.144 1.00 44.91 O +HETATM 1483 O HOH B 22 54.742 -54.819 74.318 1.00 46.49 O +HETATM 1484 O HOH B 23 26.165 -53.499 81.996 1.00 43.37 O +HETATM 1485 O HOH B 25 35.252 -68.020 74.834 1.00 63.21 O +HETATM 1486 O HOH B 26 46.254 -47.668 62.024 1.00 44.04 O +HETATM 1487 O HOH B 27 62.395 -46.538 77.908 1.00 57.79 O +HETATM 1488 O HOH B 28 58.242 -52.601 81.359 1.00 44.50 O +HETATM 1489 O HOH B 29 48.319 -29.262 74.516 1.00 70.00 O +HETATM 1490 O HOH B 30 32.589 -43.520 81.990 1.00 47.54 O +HETATM 1491 O HOH B 31 41.968 -60.135 71.574 1.00 42.94 O +HETATM 1492 O HOH B 34 49.595 -57.834 70.912 1.00 49.16 O +HETATM 1493 O HOH B 35 57.759 -41.845 71.020 1.00 68.92 O +HETATM 1494 O HOH B 36 33.359 -57.122 66.564 1.00 58.15 O +HETATM 1495 O HOH B 37 53.901 -56.650 76.030 1.00 45.99 O +HETATM 1496 O HOH B 38 38.499 -61.290 76.615 1.00 50.51 O +HETATM 1497 O HOH B 39 52.627 -48.749 73.046 1.00 44.96 O +HETATM 1498 O HOH B 40 42.570 -38.895 73.960 1.00 45.71 O +HETATM 1499 O HOH B 42 38.862 -48.609 63.419 1.00 55.99 O +HETATM 1500 O HOH B 43 25.135 -48.985 78.883 1.00 55.95 O +HETATM 1501 O HOH B 44 42.348 -60.644 74.468 1.00 43.84 O +HETATM 1502 O HOH B 45 49.490 -52.902 58.772 1.00 45.41 O +HETATM 1503 O HOH B 46 43.331 -28.561 74.987 1.00 57.45 O +HETATM 1504 O HOH B 48 45.399 -30.109 73.639 1.00 54.79 O +HETATM 1505 O HOH B 49 51.282 -62.254 82.379 1.00 58.27 O +HETATM 1506 O HOH B 50 46.155 -45.134 63.807 1.00 52.26 O +HETATM 1507 O HOH B 53 25.621 -56.209 75.126 1.00 34.56 O +HETATM 1508 O HOH B 55 50.673 -45.755 66.810 1.00 46.23 O +HETATM 1509 O HOH B 56 39.876 -44.335 68.347 1.00 47.12 O +HETATM 1510 O HOH B 58 58.422 -43.280 83.292 1.00 55.22 O +HETATM 1511 O HOH B 59 37.725 -58.881 75.551 1.00 43.80 O +HETATM 1512 O HOH B 61 49.571 -33.584 66.429 1.00 63.45 O +HETATM 1513 O HOH B 62 45.543 -61.240 78.558 1.00 60.08 O +HETATM 1514 O HOH B 63 42.057 -61.167 67.220 1.00 49.89 O +HETATM 1515 O HOH B 64 26.900 -53.777 75.264 1.00 59.32 O +HETATM 1516 O HOH B 65 52.480 -36.511 68.114 1.00 61.37 O +HETATM 1517 O HOH B 66 52.070 -43.340 66.550 1.00 53.91 O +HETATM 1518 O HOH B 68 49.347 -49.691 58.639 1.00 46.03 O +HETATM 1519 O HOH B 69 53.779 -38.372 71.476 1.00 60.91 O +HETATM 1520 O HOH B 72 21.161 -53.062 69.370 1.00 65.49 O +HETATM 1521 O HOH B 75 40.625 -60.432 69.396 1.00 63.58 O +HETATM 1522 O HOH B 77 31.676 -62.787 65.937 1.00 62.47 O +HETATM 1523 O HOH B 78 45.355 -62.908 70.984 1.00 64.61 O +HETATM 1524 O HOH B 79 41.696 -46.349 66.079 1.00 46.70 O +HETATM 1525 O HOH B 80 45.626 -30.347 82.991 1.00 58.11 O +HETATM 1526 O HOH B 82 63.229 -37.899 78.202 1.00 73.13 O +HETATM 1527 O HOH B 85 58.472 -54.957 82.520 1.00 52.46 O +HETATM 1528 O HOH B 86 35.075 -44.041 67.712 1.00 55.02 O +HETATM 1529 O HOH B 88 60.593 -50.287 70.133 1.00 61.48 O +HETATM 1530 O HOH B 90 43.066 -62.492 72.251 1.00 60.82 O +HETATM 1531 O HOH B 94 29.336 -63.774 65.343 1.00 53.37 O +HETATM 1532 O HOH B 96 52.560 -36.230 87.407 1.00 27.02 O +HETATM 1533 O HOH B 97 37.347 -39.034 84.538 1.00 47.64 O +HETATM 1534 O HOH B 98 51.052 -46.390 95.681 1.00 34.30 O +HETATM 1535 O HOH B 99 51.444 -56.685 95.087 1.00 48.13 O +HETATM 1536 O HOH B 101 53.522 -54.748 94.643 1.00 40.18 O +HETATM 1537 O HOH B 102 37.357 -35.847 84.702 1.00 45.46 O +HETATM 1538 O HOH B 103 49.818 -38.003 96.161 1.00 40.19 O +HETATM 1539 O HOH B 104 37.762 -46.775 97.616 1.00 42.46 O +HETATM 1540 O HOH B 105 44.589 -59.801 94.935 1.00 45.07 O +HETATM 1541 O HOH B 106 51.786 -44.256 97.590 1.00 56.92 O +HETATM 1542 O HOH B 108 58.103 -48.250 85.909 1.00 46.91 O +HETATM 1543 O HOH B 109 50.168 -65.613 89.558 1.00 54.05 O +HETATM 1544 O HOH B 110 53.011 -31.193 75.653 1.00 83.72 O +HETATM 1545 O HOH B 111 58.122 -50.649 69.979 1.00 54.92 O +HETATM 1546 O HOH B 113 55.809 -62.424 88.915 1.00 45.10 O +HETATM 1547 O HOH B 115 49.993 -45.975 101.667 1.00 48.49 O +HETATM 1548 O HOH B 116 59.906 -49.658 86.782 1.00 57.13 O +HETATM 1549 O HOH B 117 44.630 -41.067 100.320 1.00 45.26 O +HETATM 1550 O HOH B 118 38.290 -42.208 101.309 1.00 53.60 O +HETATM 1551 O HOH B 119 42.727 -64.102 94.004 1.00 60.03 O +HETATM 1552 O HOH B 121 44.678 -35.438 96.917 1.00 47.12 O +HETATM 1553 O HOH B 123 49.978 -63.544 94.280 1.00 72.07 O +HETATM 1554 O HOH B 124 31.943 -41.664 89.309 1.00 51.98 O +HETATM 1555 O HOH B 125 22.705 -49.692 77.515 1.00 53.68 O +HETATM 1556 O HOH B 126 52.912 -65.735 88.657 1.00 55.29 O +HETATM 1557 O HOH B 127 53.536 -50.128 95.575 1.00 45.46 O +HETATM 1558 O HOH B 128 40.021 -59.452 74.410 1.00 58.92 O +HETATM 1559 O HOH B 129 37.986 -52.997 62.046 1.00 59.57 O +HETATM 1560 O HOH B 131 48.522 -45.674 64.695 1.00 53.38 O +HETATM 1561 O HOH B 132 46.835 -60.203 74.718 1.00 52.23 O +HETATM 1562 O HOH B 133 32.312 -45.096 79.759 1.00 58.92 O +HETATM 1563 O HOH B 134 50.027 -32.383 87.452 1.00 48.92 O +HETATM 1564 O HOH B 137 60.217 -54.166 96.294 1.00 57.25 O +HETATM 1565 O HOH B 138 22.937 -54.677 70.220 1.00 53.91 O +HETATM 1566 O HOH B 139 36.469 -38.584 101.082 1.00 60.42 O +HETATM 1567 O HOH B 140 32.612 -51.234 64.717 1.00 53.95 O +HETATM 1568 O HOH B 141 31.641 -47.717 67.925 1.00 59.37 O +HETATM 1569 O HOH B 145 59.987 -51.995 79.283 1.00 64.42 O +HETATM 1570 O HOH B 146 43.124 -67.575 88.921 1.00 60.92 O +HETATM 1571 O HOH B 148 51.970 -46.102 99.639 1.00 53.99 O +HETATM 1572 O HOH B 152 36.679 -51.241 100.506 1.00 57.57 O +HETATM 1573 O HOH B 153 52.191 -61.314 94.961 1.00 58.41 O +HETATM 1574 O HOH B 154 43.934 -26.726 90.863 1.00 59.30 O +HETATM 1575 O HOH B 155 53.659 -36.279 85.569 1.00 52.56 O +HETATM 1576 O HOH B 158 42.200 -33.494 96.714 1.00 56.16 O +HETATM 1577 O HOH B 159 55.504 -39.201 82.113 1.00 59.28 O +HETATM 1578 O HOH B 160 30.376 -55.240 82.444 1.00 63.54 O +HETATM 1579 O HOH B 161 51.795 -59.031 96.828 1.00 67.98 O +HETATM 1580 O HOH B 162 22.526 -46.703 74.926 1.00 57.40 O +HETATM 1581 O HOH B 164 50.733 -57.148 73.024 1.00 56.47 O +HETATM 1582 O HOH B 165 48.104 -47.994 59.942 1.00 45.95 O +HETATM 1583 O HOH B 166 54.973 -56.153 97.297 1.00 64.13 O +HETATM 1584 O HOH B 167 39.253 -43.161 103.576 1.00 54.76 O +HETATM 1585 O HOH B 170 51.981 -48.990 95.987 1.00 43.41 O +HETATM 1586 O HOH B 171 51.448 -48.354 56.783 1.00 56.00 O +HETATM 1587 O HOH B 172 60.277 -51.573 96.315 1.00 57.45 O +HETATM 1588 O HOH B 174 51.577 -54.024 69.020 1.00 60.28 O +HETATM 1589 O HOH B 175 35.389 -59.160 66.962 1.00 73.86 O +HETATM 1590 O HOH B 176 54.325 -40.404 94.788 1.00 71.31 O +HETATM 1591 O HOH B 178 30.495 -40.155 85.802 1.00 63.37 O +HETATM 1592 O HOH B 179 50.958 -37.034 91.471 1.00 53.17 O +HETATM 1593 O HOH B 180 53.453 -52.474 96.288 1.00 57.62 O +HETATM 1594 O HOH B 182 54.933 -49.346 66.605 1.00 65.59 O +HETATM 1595 O HOH B 184 52.755 -38.706 96.230 1.00 60.20 O +HETATM 1596 O HOH B 188 48.197 -39.939 97.526 1.00 38.94 O +HETATM 1597 O HOH B 190 47.525 -59.982 77.805 1.00 58.12 O +HETATM 1598 O HOH B 191 51.832 -50.237 67.773 1.00 58.72 O +HETATM 1599 O HOH B 192 49.087 -42.082 98.262 1.00 50.34 O +HETATM 1600 O HOH B 193 60.481 -55.025 91.931 1.00 49.74 O +HETATM 1601 O HOH B 194 26.866 -55.431 67.876 1.00 55.14 O +HETATM 1602 O HOH B 196 42.244 -39.591 71.487 1.00 60.09 O +HETATM 1603 O HOH B 199 61.339 -56.770 90.212 1.00 59.65 O +HETATM 1604 C ACT D 1 39.632 -32.467 85.009 1.00 92.90 C +HETATM 1605 O ACT D 1 39.508 -32.058 86.187 1.00 93.19 O +HETATM 1606 CH3 ACT D 1 38.386 -32.806 84.223 1.00 84.58 C +HETATM 1607 OXT ACT D 1 40.773 -32.594 84.493 1.00 90.66 O +HETATM 1608 C ACT D 2 58.453 -56.204 76.997 1.00 88.70 C +HETATM 1609 O ACT D 2 57.709 -56.233 75.983 1.00 85.04 O +HETATM 1610 CH3 ACT D 2 58.693 -57.480 77.774 1.00 83.03 C +HETATM 1611 OXT ACT D 2 58.996 -55.131 77.372 1.00 85.86 O +HETATM 1612 O DMS C 1 60.177 -42.366 76.499 1.00 68.99 O +HETATM 1613 C1 DMS C 1 60.547 -42.644 73.915 1.00 91.27 C +HETATM 1614 C2 DMS C 1 58.286 -41.770 74.686 1.00 93.07 C +HETATM 1615 S DMS C 1 59.919 -41.707 75.193 1.00 96.08 S +HETATM 1616 O DMS C 2 62.131 -50.369 84.252 1.00100.77 O +HETATM 1617 C1 DMS C 2 63.293 -52.714 84.253 1.00108.09 C +HETATM 1618 C2 DMS C 2 60.654 -52.426 84.716 1.00115.63 C +HETATM 1619 S DMS C 2 61.947 -51.761 83.804 1.00116.45 S +END \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/transfs.py Fri Mar 27 09:18:53 2020 -0400 @@ -0,0 +1,321 @@ +# Create dir containing ligands.sdf and protein.pdb +# Enter docker container like this: +# docker run -it --rm --gpus all -v $PWD:/root/train/fragalysis_test_files/work:Z informaticsmatters/deep-app-ubuntu-1604:latest bash +# +# Now inside the container run like this: +# mkdir /tmp/work +# rm -rf /tmp/work/* && python3 work/transfs.py -i work/test-data/ligands.sdf -r work/test-data/receptor.pdb -d 2 -w /tmp/work +# +# If testing with no GPU you can use the --mock option to generate random scores +# +# Start container for testing like this: +# docker run -it --rm -v $PWD:$PWD:Z -w $PWD informaticsmatters/deep-app-ubuntu-1604:latest bash +# Inside container test like this: +# mkdir /tmp/work +# cd chemicaltoolbox/xchem-deep +# rm -rf /tmp/work/* && python3 transfs.py -i test-data/ligands.sdf -r test-data/receptor.pdb -d 2 -w /tmp/work --mock +# + +import argparse, os, sys, math +import subprocess +import random +from openbabel import pybel + +types_file_name = 'inputs.types' +types_file_name = 'inputs.types' +predict_file_name = 'predictions.txt' +work_dir = '.' +paths = None +inputs_protein = [] +inputs_ligands = [] + + +def log(*args, **kwargs): + """Log output to STDERR + """ + print(*args, file=sys.stderr, ** kwargs) + +def write_raw_inputs(receptor_pdb, ligands_sdf, distance): + """ + Analyses the PDB file for waters that clash with each ligand in the SDF and writes out: + 1. a PDB file named like receptor-123-543.pdb where the numeric parts are the waters that have been omitted + 2. a corresponding directory named like receptor-123-543 + 3. an SDF named like receptor-123-543/ligands.sdf containing those ligands that correspond to that receptor. + :param receptor_pdb: A PDB file without the ligand but with the crystallographic waters + :param ligands_sdf: A SDF with the docked poses + :param distance: The distance to consider when removing waters. Only heavy atoms in the ligand are considered. + :return: + """ + + global work_dir + global inputs_protein + global inputs_ligands + global paths + + + log("Writing data to", work_dir) + if not os.path.isdir(work_dir): + os.mkdir(work_dir) + + receptor_file = os.path.basename(receptor_pdb) + + sdf_writers = {} + paths = [] + + # read the receptor once as we'll need to process it many times + with open(receptor_pdb, 'r') as f: + lines = f.readlines() + + count = 0 + for mol in pybel.readfile("sdf", ligands_sdf): + count += 1 + if count % 50000 == 0: + log('Processed', count) + + try: + # print("Processing mol", mol.title) + + clone = pybel.Molecule(mol) + clone.removeh() + + coords = [] + for atom in clone.atoms: + coords.append(atom.coords) + + watnumcode = '' + + # getting receptor without waters that will clash with ligand + new_receptor_pdb = [] + for line in lines: + if line[17:20] == 'HOH': + x, y, z = float(line[30:39]), float(line[39:46]), float(line[46:55]) + distances = [] + for i in coords: + distances.append(math.sqrt((x-i[0])**2 + (y-i[1])**2 + (z-i[2])**2)) # calculates distance based on cartesian coordinates + if min(distances) > distance: # if all distances are larger than 2.0A, then molecule makes it to new file + new_receptor_pdb.append(line) + else: + watnum = line[23:28].strip() + # print("Skipped water " + watnum) + watnumcode += '-' + watnum + if line[17:20] != 'LIG' and line[17:20] != 'HOH': # ligand lines are also removed + new_receptor_pdb.append(line) + + + name = receptor_file[0:-4] + watnumcode + # print('CODE:', name) + mol.data['TransFSReceptor'] = name + + + if watnumcode not in sdf_writers: + # we've not yet encountered this combination of waters so need to write the PDB file + + dir = os.path.sep.join([work_dir, name]) + log('WRITING to :', dir) + + os.mkdir(dir) + paths.append(dir) + + sdf_writers[watnumcode] = pybel.Outputfile("sdf", os.path.sep.join([dir, 'ligands.sdf'])) + + # writing into new pdb file + receptor_writer = open(os.path.sep.join([work_dir, name + '.pdb']), "w+") + for line in new_receptor_pdb: + receptor_writer.write(str(line)) + receptor_writer.close() + + # write the molecule to the corresponding SDF file + sdf_out = sdf_writers[watnumcode] + sdf_out.write(mol) + + except Exception as e: + log('Failed to handle molecule: '+ str(e)) + continue + + for writer in sdf_writers.values(): + writer.close() + + log('Wrote', count, 'molecules and', len(sdf_writers), 'proteins') + +def write_inputs(protein_file, ligands_file, distance): + """ + Runs gninatyper on the proteins and ligands and generates the input.types file that will tell the predictor + what ligands correspond to what proteins. + + :param protein_file: + :param ligands_file: + :param distance: + :return: + """ + + global types_file_name + global work_dir + global inputs_protein + global inputs_ligands + global prepared_ligands + + write_raw_inputs(protein_file, ligands_file, distance) + + types_path = os.path.sep.join([work_dir, types_file_name]) + log("Writing types to", types_path) + with open(types_path, 'w') as types_file: + + for path in paths: + + log("Gninatyping ligands in", path) + + ligands_dir = os.path.sep.join([path, 'ligands']) + os.mkdir(ligands_dir) + + cmd1 = ['gninatyper', os.path.sep.join([path, 'ligands.sdf']), os.path.sep.join([ligands_dir, 'ligand'])] + log('CMD:', cmd1) + exit_code = subprocess.call(cmd1) + log("Status:", exit_code) + if exit_code: + raise Exception("Failed to write ligands") + ligand_gninatypes = os.listdir(os.path.sep.join([path, 'ligands'])) + + log("Gninatyping proteins in", path) + + proteins_dir = os.path.sep.join([path, 'proteins']) + os.mkdir(proteins_dir) + + cmd2 = ['gninatyper', path + '.pdb', os.path.sep.join([proteins_dir, 'protein'])] + log('CMD:', cmd2) + exit_code = subprocess.call(cmd2) + log("Status:", exit_code) + if exit_code: + raise Exception("Failed to write proteins") + protein_gninatypes = os.listdir(os.path.sep.join([path, 'proteins'])) + + num_proteins = 0 + num_ligands = 0 + + for protein in protein_gninatypes: + num_proteins += 1 + num_ligands = 0 + inputs_protein.append(protein) + inputs_protein.append(os.path.sep.join([path, 'proteins', protein])) + for ligand in ligand_gninatypes: + num_ligands += 1 + log("Handling", protein, ligand) + inputs_ligands.append(os.path.sep.join([path, 'ligands', ligand])) + line = "0 {0}{3}proteins{3}{1} {0}{3}ligands{3}{2}\n".format(path, protein, ligand, os.path.sep) + types_file.write(line) + + return num_proteins, num_ligands + + +def generate_predictions_filename(work_dir, predict_file_name): + return "{0}{1}{2}".format(work_dir, os.path.sep, predict_file_name) + + +def run_predictions(): + global types_file_name + global predict_file_name + global work_dir + # python3 scripts/predict.py -m resources/dense.prototxt -w resources/weights.caffemodel -i work_0/test_set.types >> work_0/caffe_output/predictions.txt + cmd1 = ['python3', '/train/fragalysis_test_files/scripts/predict.py', + '-m', '/train/fragalysis_test_files/resources/dense.prototxt', + '-w', '/train/fragalysis_test_files/resources/weights.caffemodel', + '-i', os.path.sep.join([work_dir, types_file_name]), + '-o', os.path.sep.join([work_dir, predict_file_name])] + log("CMD:", cmd1) + subprocess.call(cmd1) + + +def mock_predictions(): + global work_dir + global predict_file_name + + log("WARNING: generating mock results instead of running on GPU") + outfile = generate_predictions_filename(work_dir, predict_file_name) + count = 0 + with open(outfile, 'w') as predictions: + for path in paths: + log("Reading", path) + protein_gninatypes = os.listdir(os.path.sep.join([path, 'proteins'])) + ligand_gninatypes = os.listdir(os.path.sep.join([path, 'ligands'])) + for protein in protein_gninatypes: + for ligand in ligand_gninatypes: + count += 1 + score = random.random() + line = "{0} | 0 {1}{4}proteins{4}{2} {1}{4}ligands{4}{3}\n".format(score, path, protein, ligand, + os.path.sep) + # log("Writing", line) + predictions.write(line) + + log('Wrote', count, 'mock predictions') + + +def read_predictions(): + global predict_file_name + global work_dir + scores = {} + with open("{0}{1}{2}".format(work_dir, os.path.sep, predict_file_name), 'r') as input: + for line in input: + # log(line) + tokens = line.split() + if len(tokens) == 5 and tokens[1] == '|': + # log(len(tokens), tokens[0], tokens[3], tokens[4]) + record_no = inputs_ligands.index(tokens[4]) + if record_no is not None: + # log(record_no, tokens[0]) + scores[record_no] = tokens[0] + log("Found", len(scores), "scores") + return scores + + +def patch_scores_sdf(outfile, scores): + + counter = 0 + sdf_path = "{0}{1}{2}".format(work_dir, os.path.sep, outfile) + log("Writing results to {0}".format(sdf_path)) + sdf_file = pybel.Outputfile("sdf", sdf_path) + + for path in paths: + for mol in pybel.readfile("sdf", os.path.sep.join([path, 'ligands.sdf'])): + if counter in scores: + score = scores[counter] + # og("Score for record {0} is {1}".format(counter, score)) + mol.data['TransFSScore'] = score + sdf_file.write(mol) + else: + log("No score found for record", counter) + counter += 1 + sdf_file.close() + + +def execute(ligands_sdf, protein, outfile, distance, mock=False): + + write_inputs(protein, ligands_sdf, distance) + if mock: + mock_predictions() + else: + run_predictions() + scores = read_predictions() + patch_scores_sdf(outfile, scores) + + +def main(): + global work_dir + + parser = argparse.ArgumentParser(description='XChem deep - pose scoring') + + parser.add_argument('-i', '--input', help="SDF containing the poses to score)") + parser.add_argument('-r', '--receptor', help="Receptor file for scoring (PDB format)") + parser.add_argument('-d', '--distance', type=float, default=2.0, help="Cuttoff for removing waters") + parser.add_argument('-o', '--outfile', default='output.sdf', help="File name for results") + parser.add_argument('-w', '--work-dir', default=".", help="Working directory") + parser.add_argument('--mock', action='store_true', help='Generate mock scores rather than run on GPU') + + args = parser.parse_args() + log("XChem deep args: ", args) + + work_dir = args.work_dir + + execute(args.input, args.receptor, args.outfile, args.distance, mock=args.mock) + + +if __name__ == "__main__": + main()
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/transfs.xml Fri Mar 27 09:18:53 2020 -0400 @@ -0,0 +1,108 @@ +<tool id="xchem_transfs_scoring" name="XChem TransFS pose scoring" version="0.2.0"> + <description>using deep learning</description> + + <requirements> + <!--requirement type="package" version="3.0.0">openbabel</requirement--> + <!--requirement type="package" version="3.7">python</requirement--> + <!-- many other requirements are needed --> + <container type="docker">informaticsmatters/deep-app-ubuntu-1604:0.9</container> + </requirements> + <command detect_errors="exit_code"><![CDATA[ + + cd /train/fragalysis_test_files/ && + mkdir workdir && + cd workdir && + + cp '$ligands' ligands.sdf && + cp '$receptor' receptor.pdb && + + ##mkdir -p /root/train/ && + ##ln -s /train/fragalysis_test_files/ /root/train/ && + + ##adduser centos --uid 1000 --quiet --no-create-home --system && + ##apt install sudo -y && + + ## mkdir -p ligands && + cd ../ && + python '$__tool_directory__/transfs.py' -i ./workdir/ligands.sdf -r ./workdir/receptor.pdb -d $distance -w /train/fragalysis_test_files/workdir && + ls -l && + ls -l workdir && + sudo -u ubuntu cp ./workdir/output.sdf '$output' && + head -n 10000 ./workdir/output.sdf && + + mkdir -p ./pdb && + cp -r ./workdir/receptor*.pdb ./pdb && + tar -cvhf archiv.tar ./pdb && + sudo -u ubuntu cp archiv.tar '$output_receptors' && + + sudo -u ubuntu cp ./workdir/predictions.txt '$predictions' + + + ]]></command> + + <inputs> + <param type="data" name="receptor" format="pdb" label="Receptor" help="Select a receptor (pdb format)."/> + <param type="data" name="ligands" format="sdf,mol" label="Ligands" help="Ligands (docked poses) in SDF format)"/> + <param name="distance" type="float" value="2.0" min="1.0" max="5.0" label="Distance to waters" help="Remove waters closer than this distance to any ligand heavy atom"/> + <param type="hidden" name="mock" value="" label="Mock calculations" help="Use random numbers instead of running on GPU"/> + </inputs> + <outputs> + <data name="output" format="sdf" label="XChem pose scoring on ${on_string}"/> + <data name="predictions" format="txt" label="Predictions on ${on_string}"/> + <data name="output_receptors" format="tar" label="Receptors ${on_string}"/> + + <!--collection name="pdb_files" type="list" label="PDB files with variable number of waters"> + <discover_datasets pattern="__name_and_ext__" directory="pdb" /> + </collection--> + </outputs> + + <tests> + <test> + <param name="receptor" value="receptor.pdb"/> + <param name="ligands" value="ligands.sdf"/> + <param name="mock" value="--mock" /> + <param name="distance" value="4.0"/> + <output name="output" ftype="sdf"> + <assert_contents> + <has_text text="TransFSReceptor"/> + <has_text text="TransFSScore"/> + </assert_contents> + </output> + <!--output_collection name="pdb_files" type="list" count="2" /--> + </test> + </tests> + <help><![CDATA[ + +.. class:: infomark + +This tool performs scoring of docked ligand poses using deep learning. +It uses the gnina and libmolgrid toolkits to perform the scoring to generate +a prediction for how good the pose is. + + +----- + +.. class:: infomark + +**Inputs** + +1. The protein receptor to dock into as a file in PDB format. This should have the ligand removed but retain the waters. +2. A set of ligand poses to score in SDF format. + +----- + +.. class:: infomark + +**Outputs** + +An SDF file is produced as output. The binding affinity scores are contained within the SDF file +as the TransFSScore property and the PDB file (with the waters that clash with the ligand removed) +that was used for the scoring as the TransFSReceptor property. +Values for the score range from 0 (poor binding) to 1 (good binding). + +A set of PDB files is also output, each one with different crystallographic waters removed. Each ligand is +examined against input PDB structure and the with waters that clash (any heavy atom of the ligand closer than +the 'distance' parameter being removed. The filenames are encoded with the water numbers that are removed. + + ]]></help> +</tool>