From b258726158dadaa9c85992106b7be23d03f0caa0 Mon Sep 17 00:00:00 2001 From: Alex Maldonado Date: Tue, 6 May 2025 13:37:38 -0400 Subject: [PATCH 1/3] Fix pyproject.toml --- .gitignore | 1 + pixi.lock | 1887 +++++++----------------------------------------- pixi.toml | 2 +- pyproject.toml | 19 +- 4 files changed, 279 insertions(+), 1630 deletions(-) diff --git a/.gitignore b/.gitignore index c1230f7..88d35b1 100644 --- a/.gitignore +++ b/.gitignore @@ -11,6 +11,7 @@ public __pycache__ .vscode +build # Coverage .coverage diff --git a/pixi.lock b/pixi.lock index e543669..6dd2ec3 100644 --- a/pixi.lock +++ b/pixi.lock @@ -1,4 +1,4 @@ -version: 5 +version: 6 environments: default: channels: @@ -60,7 +60,7 @@ environments: - pypi: https://files.pythonhosted.org/packages/f1/54/65af8de681fa8255402c80eda2a501ba467921d5a7a028c9c22a2c2eedb5/msgpack-1.1.0-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl - pypi: https://files.pythonhosted.org/packages/88/ef/eb23f262cca3c0c4eb7ab1933c3b1f03d021f2c48f54763065b6f0e321be/packaging-24.2-py3-none-any.whl - 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{name = "Jacob Durrant", email = "durrantj@pitt.edu"} + {name = "Jacob Durrant", email = "durrantj@pitt.edu"}, + {name = "Alex Maldonado", email = "alex.maldonado@pitt.edu"}, ] -description = "TODO" -name = "povme" -version = "2.2.1" +license = "Apache-2.0" readme = "README.md" requires-python = ">=3.10,<3.13" # TODO: Keep this here until pixi releases building capabilities @@ -18,13 +20,20 @@ dependencies = [ "pyyaml>=6.0.2,<7", "loguru>=0.7.2,<0.8", "ray>=2.38.0,<3", + "pymolecule@git+https://github.com/durrantlab/pymolecule", ] +[project.urls] +Repository = "https://github.com/durrantlab/POVME" +Documentation = "https://durrantlab.github.io/POVME/" +Homepage = "https://durrantlab.github.io/POVME/" + [project.scripts] povme = "povme.cli:povme_cli" [build-system] -requires = ["setuptools"] +requires = ["setuptools", "wheel"] +build-backend = "setuptools.build_meta" [tool.setuptools.packages.find] where = ["."] From 47fa9fd52809cceecbae4b7729351cedc11dd045 Mon Sep 17 00:00:00 2001 From: Alex Maldonado Date: Tue, 6 May 2025 14:18:15 -0400 Subject: [PATCH 2/3] docs: Cleanup readme --- README.md | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/README.md b/README.md index 7adab26..e178995 100644 --- a/README.md +++ b/README.md @@ -1,6 +1,6 @@

POVME

-

Detect and characterize pockets from molecular simulations.

+

Detect and characterize protein pockets.

@@ -17,8 +17,8 @@

-POVME (POcket Volume MEasurer) is an open-source tool designed for detailed analysis of ligand-binding pocket shapes and volumes in proteins. -Initially developed to support structure-guided drug discovery, POVME has been widely adopted for its simplicity, speed, and flexibility. +POVME (**PO**cket **V**olume **ME**asurer) is an open-source tool designed for detailed analysis of ligand-binding pocket shapes and volumes in proteins. +Initially developed to support structure-based drug discovery, POVME has been widely adopted for its simplicity, speed, and flexibility. ## Why binding pocket analysis? @@ -42,7 +42,7 @@ pixi install Now you can activate the new virtual environment using ```sh -pixi shell +pixi shell -e dev ``` ## Installation @@ -95,8 +95,8 @@ This will install the specified version of `povme` and its dependencies into you If you use POVME in your work, please cite: -1. Durrant, J.D., L. Votapka, J. Sørensen, and R. E. Amaro (2014). "POVME 2.0: An Enhanced Tool for Determining Pocket Shape and Volume Characteristics." J. Chem. Theory Comput. 10(11):5047-5056. -2. Durrant, J. D., C. A. de Oliveira, et al. (2011). "POVME: An algorithm for measuring binding-pocket volumes." J Mol Graph Model 29(5): 773-776. +1. Durrant, J. D., Votapka, L., Sørensen, J., & Amaro, R. E. (2014). POVME 2.0: An Enhanced Tool for Determining Pocket Shape and Volume Characteristics. *J. Chem. Theory Comput. 10*(11), 5047-5056. +2. Durrant, J. D., de Oliveira, C. A. F., & McCammon, J. A. (2011). POVME: An algorithm for measuring binding-pocket volumes. *J. Mol. Graph. Model. 29*(5), 773-776. ## License From 1a0fd781e3ddba337380bf94d74ca4946c66ee69 Mon Sep 17 00:00:00 2001 From: Alex Maldonado Date: Wed, 7 May 2025 18:55:37 -0400 Subject: [PATCH 3/3] refactor: handle empty clusters with kmeans pocket detection --- povme/pocket/detect.py | 28 +- tests/conftest.py | 10 + tests/files/5csn/5csn.pdb | 2088 ++++++++++++++++++++++++++++++++ tests/files/5csn/pocket-id.yml | 8 + tests/test_pocketid.py | 21 + 5 files changed, 2151 insertions(+), 4 deletions(-) create mode 100644 tests/files/5csn/5csn.pdb create mode 100644 tests/files/5csn/pocket-id.yml diff --git a/povme/pocket/detect.py b/povme/pocket/detect.py index 040690a..8f96776 100644 --- a/povme/pocket/detect.py +++ b/povme/pocket/detect.py @@ -3,7 +3,7 @@ import numpy as np from loguru import logger from pymolecule import Molecule -from scipy.cluster.vq import kmeans2 +from scipy.cluster.vq import ClusterError, kmeans2 from scipy.spatial.distance import cdist from povme.config import PocketDetectConfig @@ -29,7 +29,6 @@ def __init__( self.config = PocketDetectConfig() def run(self, path_pdb: str, output_prefix: str = "") -> None: - config = self.config # If the output prefix includes a directory, create that directory if @@ -185,11 +184,32 @@ def run(self, path_pdb: str, output_prefix: str = "") -> None: # do I need to whiten stuff here? not sure what whitening is. - centroids, idx = kmeans2(pts, config.n_spheres) + n_points = pts.shape[0] + logger.debug("Pocket has {} points", n_points) + n_clusters = min(config.n_spheres, n_points) + try: + _, idx = kmeans2(pts, n_clusters, missing="raise") + except ClusterError: + logger.warning("One of the kmeans clusters are empty") + logger.warning("Retrying kmeans with different initialization") + try: + _, idx = kmeans2(pts, n_clusters, minit="++", missing="raise") + except ClusterError: + logger.warning("kmeans still has empty clusters") + logger.warning("We are using all points instead") + idx = np.arange(0, n_points) + except Exception as e: + raise e + except Exception as e: + raise e + finally: + cluster_labels = np.unique(idx) + logger.debug(f"Found clusters of {cluster_labels}") pts_string = "" - for cluster_num in range(config.n_spheres): + for cluster_num in cluster_labels: indexes_for_this_cluster = np.nonzero(idx == cluster_num)[0] + logger.debug(f"Point indices for cluster: {indexes_for_this_cluster}") cluster_pts = pts[indexes_for_this_cluster] cluster_center = np.mean(cluster_pts, axis=0) try: diff --git a/tests/conftest.py b/tests/conftest.py index db84fbd..d3c5151 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -54,6 +54,16 @@ def path_rel1_output(): return os.path.join(TEST_DIR, "tmp/", "rel1/") +@pytest.fixture +def path_5csn_config(): + return os.path.join(TEST_DIR, "files/5csn/pocket-id.yml") + + +@pytest.fixture +def path_5csn_output(): + return os.path.join(TEST_DIR, "tmp/", "5csn/") + + @pytest.fixture def path_rogfp2_pdb(): return os.path.join(TEST_DIR, "files/rogfp2/rogfp2.pdb") diff --git a/tests/files/5csn/5csn.pdb b/tests/files/5csn/5csn.pdb new file mode 100644 index 0000000..6f67cb8 --- /dev/null +++ b/tests/files/5csn/5csn.pdb @@ -0,0 +1,2088 @@ +HEADER TRANSFERASE 23-JUL-15 5CSN +TITLE S100B-RSK1 CRYSTAL STRUCTURE C +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: PROTEIN S100-B; +COMPND 3 CHAIN: A, B; +COMPND 4 SYNONYM: S-100 PROTEIN BETA CHAIN,S-100 PROTEIN SUBUNIT BETA,S100 +COMPND 5 CALCIUM-BINDING PROTEIN B; +COMPND 6 ENGINEERED: YES; +COMPND 7 MOL_ID: 2; +COMPND 8 MOLECULE: RIBOSOMAL PROTEIN S6 KINASE ALPHA-1; +COMPND 9 CHAIN: C; +COMPND 10 FRAGMENT: UNP RESIDUES 683-720; +COMPND 11 SYNONYM: S6K-ALPHA-1,90 KDA RIBOSOMAL PROTEIN S6 KINASE 1,P90S6K,MAP +COMPND 12 KINASE-ACTIVATED PROTEIN KINASE 1A,MAPKAPK-1A,RIBOSOMAL S6 KINASE 1, +COMPND 13 RSK-1; +COMPND 14 EC: 2.7.11.1; +COMPND 15 ENGINEERED: YES +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; +SOURCE 3 ORGANISM_COMMON: HUMAN; +SOURCE 4 ORGANISM_TAXID: 9606; +SOURCE 5 GENE: S100B; +SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; +SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; +SOURCE 8 MOL_ID: 2; +SOURCE 9 ORGANISM_SCIENTIFIC: HOMO SAPIENS; +SOURCE 10 ORGANISM_COMMON: HUMAN; +SOURCE 11 ORGANISM_TAXID: 9606; +SOURCE 12 GENE: RPS6KA1, MAPKAPK1A, RSK1; +SOURCE 13 EXPRESSION_SYSTEM: ESCHERICHIA COLI; +SOURCE 14 EXPRESSION_SYSTEM_TAXID: 562 +KEYWDS S100, KINASE, SIGNALING, INHIBITOR, TRANSFERASE +EXPDTA X-RAY DIFFRACTION +AUTHOR G.GOGL,L.NYITRAY +REVDAT 4 10-JAN-24 5CSN 1 REMARK +REVDAT 3 13-JAN-16 5CSN 1 JRNL +REVDAT 2 18-NOV-15 5CSN 1 JRNL +REVDAT 1 11-NOV-15 5CSN 0 +JRNL AUTH G.GOGL,A.ALEXA,B.KISS,G.KATONA,M.KOVACS,A.BODOR,A.REMENYI, +JRNL AUTH 2 L.NYITRAY +JRNL TITL STRUCTURAL BASIS OF RIBOSOMAL S6 KINASE 1 (RSK1) INHIBITION +JRNL TITL 2 BY S100B PROTEIN: MODULATION OF THE EXTRACELLULAR +JRNL TITL 3 SIGNAL-REGULATED KINASE (ERK) SIGNALING CASCADE IN A +JRNL TITL 4 CALCIUM-DEPENDENT WAY. +JRNL REF J.BIOL.CHEM. V. 291 11 2016 +JRNL REFN ESSN 1083-351X +JRNL PMID 26527685 +JRNL DOI 10.1074/JBC.M115.684928 +REMARK 2 +REMARK 2 RESOLUTION. 2.95 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : PHENIX DEV_1750 +REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN +REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE, +REMARK 3 : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER, +REMARK 3 : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY, +REMARK 3 : REETAL PAI,RANDY READ,JANE RICHARDSON, +REMARK 3 : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI, +REMARK 3 : NICHOLAS SAUTER,JACOB SMITH,LAURENT +REMARK 3 : STORONI,TOM TERWILLIGER,PETER ZWART +REMARK 3 +REMARK 3 REFINEMENT TARGET : ML +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.95 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 44.59 +REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.360 +REMARK 3 COMPLETENESS FOR RANGE (%) : 100.0 +REMARK 3 NUMBER OF REFLECTIONS : 6014 +REMARK 3 +REMARK 3 FIT TO DATA USED IN REFINEMENT. +REMARK 3 R VALUE (WORKING + TEST SET) : 0.253 +REMARK 3 R VALUE (WORKING SET) : 0.251 +REMARK 3 FREE R VALUE : 0.279 +REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.660 +REMARK 3 FREE R VALUE TEST SET COUNT : 280 +REMARK 3 +REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS). +REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE +REMARK 3 1 44.5901 - 3.7164 1.00 2940 137 0.2381 0.2521 +REMARK 3 2 3.7164 - 2.9500 1.00 2794 143 0.2915 0.3516 +REMARK 3 +REMARK 3 BULK SOLVENT MODELLING. +REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL +REMARK 3 SOLVENT RADIUS : 1.11 +REMARK 3 SHRINKAGE RADIUS : 0.90 +REMARK 3 K_SOL : NULL +REMARK 3 B_SOL : NULL +REMARK 3 +REMARK 3 ERROR ESTIMATES. +REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.430 +REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 28.660 +REMARK 3 +REMARK 3 B VALUES. +REMARK 3 FROM WILSON PLOT (A**2) : NULL +REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL +REMARK 3 OVERALL ANISOTROPIC B VALUE. +REMARK 3 B11 (A**2) : NULL +REMARK 3 B22 (A**2) : NULL +REMARK 3 B33 (A**2) : NULL +REMARK 3 B12 (A**2) : NULL +REMARK 3 B13 (A**2) : NULL +REMARK 3 B23 (A**2) : NULL +REMARK 3 +REMARK 3 TWINNING INFORMATION. +REMARK 3 FRACTION: NULL +REMARK 3 OPERATOR: NULL +REMARK 3 +REMARK 3 DEVIATIONS FROM IDEAL VALUES. +REMARK 3 RMSD COUNT +REMARK 3 BOND : 0.011 1622 +REMARK 3 ANGLE : 0.849 2149 +REMARK 3 CHIRALITY : 0.033 241 +REMARK 3 PLANARITY : 0.003 283 +REMARK 3 DIHEDRAL : 15.005 570 +REMARK 3 +REMARK 3 TLS DETAILS +REMARK 3 NUMBER OF TLS GROUPS : NULL +REMARK 3 +REMARK 3 NCS DETAILS +REMARK 3 NUMBER OF NCS GROUPS : NULL +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: NULL +REMARK 4 +REMARK 4 5CSN COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 23-JUL-15. +REMARK 100 THE DEPOSITION ID IS D_1000212122. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : 21-JUN-15 +REMARK 200 TEMPERATURE (KELVIN) : 100 +REMARK 200 PH : NULL +REMARK 200 NUMBER OF CRYSTALS USED : NULL +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : Y +REMARK 200 RADIATION SOURCE : ESRF +REMARK 200 BEAMLINE : ID29 +REMARK 200 X-RAY GENERATOR MODEL : NULL +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M +REMARK 200 WAVELENGTH OR RANGE (A) : 0.9677 +REMARK 200 MONOCHROMATOR : NULL +REMARK 200 OPTICS : NULL +REMARK 200 +REMARK 200 DETECTOR TYPE : PIXEL +REMARK 200 DETECTOR MANUFACTURER : DECTRIS PILATUS 2M +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS +REMARK 200 DATA SCALING SOFTWARE : XDS +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 6056 +REMARK 200 RESOLUTION RANGE HIGH (A) : 2.950 +REMARK 200 RESOLUTION RANGE LOW (A) : 44.590 +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : 99.9 +REMARK 200 DATA REDUNDANCY : 17.32 +REMARK 200 R MERGE (I) : NULL +REMARK 200 R SYM (I) : 0.15500 +REMARK 200 FOR THE DATA SET : 15.8500 +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.95 +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 3.03 +REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0 +REMARK 200 DATA REDUNDANCY IN SHELL : 17.81 +REMARK 200 R MERGE FOR SHELL (I) : NULL +REMARK 200 R SYM FOR SHELL (I) : 2.12600 +REMARK 200 FOR SHELL : 1.800 +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT +REMARK 200 SOFTWARE USED: PHASER +REMARK 200 STARTING MODEL: 3CZT +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 50.76 +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.50 +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M HEPES 7, 150 MM NACL, 20% +REMARK 280 PEG6000, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 296K +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -X+1/2,-Y,Z+1/2 +REMARK 290 3555 -X,Y+1/2,-Z+1/2 +REMARK 290 4555 X+1/2,-Y+1/2,-Z +REMARK 290 +REMARK 290 WHERE NNN -> OPERATOR NUMBER +REMARK 290 MMM -> TRANSLATION VECTOR +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS +REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM +REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY +REMARK 290 RELATED MOLECULES. +REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 18.39500 +REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 89.17000 +REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 19.96500 +REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 89.17000 +REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 18.39500 +REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 19.96500 +REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 +REMARK 290 REMARK: NULL +REMARK 300 +REMARK 300 BIOMOLECULE: 1 +REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM +REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN +REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON +REMARK 300 BURIED SURFACE AREA. +REMARK 350 +REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN +REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE +REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS +REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND +REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. +REMARK 350 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TRIMERIC +REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC +REMARK 350 SOFTWARE USED: PISA +REMARK 350 TOTAL BURIED SURFACE AREA: 4600 ANGSTROM**2 +REMARK 350 SURFACE AREA OF THE COMPLEX: 10740 ANGSTROM**2 +REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -67.0 KCAL/MOL +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 465 +REMARK 465 MISSING RESIDUES +REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE +REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) +REMARK 465 +REMARK 465 M RES C SSSEQI +REMARK 465 GLU A 91 +REMARK 465 GLY B -3 +REMARK 465 GLU B 89 +REMARK 465 HIS B 90 +REMARK 465 GLU B 91 +REMARK 465 GLY C 681 +REMARK 465 SER C 682 +REMARK 465 GLN C 683 +REMARK 465 SER C 684 +REMARK 465 GLN C 685 +REMARK 465 LEU C 686 +REMARK 465 SER C 687 +REMARK 465 HIS C 688 +REMARK 465 GLN C 689 +REMARK 465 ASP C 690 +REMARK 465 LEU C 691 +REMARK 465 GLN C 692 +REMARK 465 LEU C 693 +REMARK 465 VAL C 694 +REMARK 465 LYS C 695 +REMARK 465 GLY C 696 +REMARK 465 PRO C 716 +REMARK 465 ILE C 717 +REMARK 465 GLU C 718 +REMARK 465 SER C 719 +REMARK 465 SER C 720 +REMARK 470 +REMARK 470 MISSING ATOM +REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; +REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; +REMARK 470 I=INSERTION CODE): +REMARK 470 M RES CSSEQI ATOMS +REMARK 470 GLU A 21 CG CD OE1 OE2 +REMARK 470 LYS A 24 CG CD CE NZ +REMARK 470 LYS A 26 CG CD CE NZ +REMARK 470 LYS A 28 CG CD CE NZ +REMARK 470 LYS A 29 CG CD CE NZ +REMARK 470 LYS A 33 CG CD CE NZ +REMARK 470 GLU A 45 CG CD OE1 OE2 +REMARK 470 GLU A 51 CG CD OE1 OE2 +REMARK 470 LYS A 55 CG CD CE NZ +REMARK 470 GLU A 58 CG CD OE1 OE2 +REMARK 470 GLU A 86 CG CD OE1 OE2 +REMARK 470 HIS A 90 CG ND1 CD2 CE1 NE2 +REMARK 470 SER B -2 OG +REMARK 470 LYS B 55 CG CD CE NZ +REMARK 470 PHE B 88 CG CD1 CD2 CE1 CE2 CZ +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: TORSION ANGLES +REMARK 500 +REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: +REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) +REMARK 500 +REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- +REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 +REMARK 500 +REMARK 500 M RES CSSEQI PSI PHI +REMARK 500 PHE A 87 34.86 -91.66 +REMARK 500 PHE A 88 -13.10 -141.89 +REMARK 500 HIS B -1 113.37 -173.33 +REMARK 500 MET B 0 124.63 -9.06 +REMARK 500 PHE B 87 32.02 -92.66 +REMARK 500 PRO C 712 -139.78 -74.13 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 620 +REMARK 620 METAL COORDINATION +REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): +REMARK 620 +REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL +REMARK 620 CA A 101 CA +REMARK 620 N RES CSSEQI ATOM +REMARK 620 1 SER A 18 O +REMARK 620 2 GLU A 21 O 107.4 +REMARK 620 3 ASP A 23 O 73.5 100.2 +REMARK 620 4 LYS A 26 O 87.6 164.4 79.8 +REMARK 620 5 GLU A 31 OE1 77.7 66.7 142.9 122.2 +REMARK 620 6 GLU A 31 OE2 113.7 96.2 159.1 81.0 56.5 +REMARK 620 N 1 2 3 4 5 +REMARK 620 +REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL +REMARK 620 CA A 102 CA +REMARK 620 N RES CSSEQI ATOM +REMARK 620 1 ASP A 61 OD1 +REMARK 620 2 ASP A 63 OD1 59.4 +REMARK 620 3 ASP A 65 OD1 83.8 89.9 +REMARK 620 4 GLU A 67 O 102.0 161.4 86.4 +REMARK 620 5 GLU A 72 OE1 114.1 109.9 158.0 77.7 +REMARK 620 6 GLU A 72 OE2 70.1 58.4 146.0 119.4 56.0 +REMARK 620 N 1 2 3 4 5 +REMARK 620 +REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL +REMARK 620 CA B 101 CA +REMARK 620 N RES CSSEQI ATOM +REMARK 620 1 SER B 18 O +REMARK 620 2 GLU B 21 O 114.1 +REMARK 620 3 ASP B 23 O 75.5 96.5 +REMARK 620 4 LYS B 26 O 83.5 159.4 76.9 +REMARK 620 5 GLU B 31 OE1 104.4 104.2 156.9 80.1 +REMARK 620 6 GLU B 31 OE2 81.0 70.4 145.5 125.3 54.3 +REMARK 620 N 1 2 3 4 5 +REMARK 620 +REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL +REMARK 620 CA B 102 CA +REMARK 620 N RES CSSEQI ATOM +REMARK 620 1 ASP B 61 OD1 +REMARK 620 2 ASP B 63 OD1 61.6 +REMARK 620 3 ASP B 63 OD2 107.8 47.1 +REMARK 620 4 ASP B 65 OD1 70.8 89.0 96.1 +REMARK 620 5 ASP B 65 OD2 119.8 95.5 64.3 52.7 +REMARK 620 6 GLU B 67 O 78.9 140.3 164.9 73.0 100.6 +REMARK 620 7 GLU B 72 OE1 101.0 108.6 109.3 154.6 138.9 81.9 +REMARK 620 8 GLU B 72 OE2 65.5 57.2 83.3 133.7 147.5 111.7 53.4 +REMARK 620 N 1 2 3 4 5 6 7 +REMARK 800 +REMARK 800 SITE +REMARK 800 SITE_IDENTIFIER: AC1 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: binding site for residue CA A 101 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC2 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: binding site for residue CA A 102 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC3 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: binding site for residue CA B 101 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC4 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: binding site for residue CA B 102 +DBREF 5CSN A 0 91 UNP P04271 S100B_HUMAN 1 92 +DBREF 5CSN B 0 91 UNP P04271 S100B_HUMAN 1 92 +DBREF 5CSN C 683 720 UNP Q15418 KS6A1_HUMAN 683 720 +SEQADV 5CSN GLY A -3 UNP P04271 EXPRESSION TAG +SEQADV 5CSN SER A -2 UNP P04271 EXPRESSION TAG +SEQADV 5CSN HIS A -1 UNP P04271 EXPRESSION TAG +SEQADV 5CSN GLY B -3 UNP P04271 EXPRESSION TAG +SEQADV 5CSN SER B -2 UNP P04271 EXPRESSION TAG +SEQADV 5CSN HIS B -1 UNP P04271 EXPRESSION TAG +SEQADV 5CSN GLY C 681 UNP Q15418 EXPRESSION TAG +SEQADV 5CSN SER C 682 UNP Q15418 EXPRESSION TAG +SEQRES 1 A 95 GLY SER HIS MET SER GLU LEU GLU LYS ALA MET VAL ALA +SEQRES 2 A 95 LEU ILE ASP VAL PHE HIS GLN TYR SER GLY ARG GLU GLY +SEQRES 3 A 95 ASP LYS HIS LYS LEU LYS LYS SER GLU LEU LYS GLU LEU +SEQRES 4 A 95 ILE ASN ASN GLU LEU SER HIS PHE LEU GLU GLU ILE LYS +SEQRES 5 A 95 GLU GLN GLU VAL VAL ASP LYS VAL MET GLU THR LEU ASP +SEQRES 6 A 95 ASN ASP GLY ASP GLY GLU CYS ASP PHE GLN GLU PHE MET +SEQRES 7 A 95 ALA PHE VAL ALA MET VAL THR THR ALA CYS HIS GLU PHE +SEQRES 8 A 95 PHE GLU HIS GLU +SEQRES 1 B 95 GLY SER HIS MET SER GLU LEU GLU LYS ALA MET VAL ALA +SEQRES 2 B 95 LEU ILE ASP VAL PHE HIS GLN TYR SER GLY ARG GLU GLY +SEQRES 3 B 95 ASP LYS HIS LYS LEU LYS LYS SER GLU LEU LYS GLU LEU +SEQRES 4 B 95 ILE ASN ASN GLU LEU SER HIS PHE LEU GLU GLU ILE LYS +SEQRES 5 B 95 GLU GLN GLU VAL VAL ASP LYS VAL MET GLU THR LEU ASP +SEQRES 6 B 95 ASN ASP GLY ASP GLY GLU CYS ASP PHE GLN GLU PHE MET +SEQRES 7 B 95 ALA PHE VAL ALA MET VAL THR THR ALA CYS HIS GLU PHE +SEQRES 8 B 95 PHE GLU HIS GLU +SEQRES 1 C 40 GLY SER GLN SER GLN LEU SER HIS GLN ASP LEU GLN LEU +SEQRES 2 C 40 VAL LYS GLY ALA MET ALA ALA THR TYR SER ALA LEU ASN +SEQRES 3 C 40 SER SER LYS PRO THR PRO GLN LEU LYS PRO ILE GLU SER +SEQRES 4 C 40 SER +HET CA A 101 1 +HET CA A 102 1 +HET CA B 101 1 +HET CA B 102 1 +HETNAM CA CALCIUM ION +FORMUL 4 CA 4(CA 2+) +HELIX 1 AA1 SER A 1 GLY A 19 1 19 +HELIX 2 AA2 LYS A 28 LEU A 40 1 13 +HELIX 3 AA3 GLU A 49 ASP A 61 1 13 +HELIX 4 AA4 ASP A 69 PHE A 87 1 19 +HELIX 5 AA5 SER B 1 GLY B 19 1 19 +HELIX 6 AA6 LYS B 28 LEU B 40 1 13 +HELIX 7 AA7 GLU B 49 ASP B 61 1 13 +HELIX 8 AA8 ASP B 69 PHE B 87 1 19 +HELIX 9 AA9 ALA C 700 ASN C 706 1 7 +LINK O SER A 18 CA CA A 101 1555 1555 2.44 +LINK O GLU A 21 CA CA A 101 1555 1555 2.42 +LINK O ASP A 23 CA CA A 101 1555 1555 2.27 +LINK O LYS A 26 CA CA A 101 1555 1555 2.47 +LINK OE1 GLU A 31 CA CA A 101 1555 1555 2.32 +LINK OE2 GLU A 31 CA CA A 101 1555 1555 2.33 +LINK OD1 ASP A 61 CA CA A 102 1555 1555 2.35 +LINK OD1 ASP A 63 CA CA A 102 1555 1555 2.40 +LINK OD1 ASP A 65 CA CA A 102 1555 1555 2.29 +LINK O GLU A 67 CA CA A 102 1555 1555 2.37 +LINK OE1 GLU A 72 CA CA A 102 1555 1555 2.35 +LINK OE2 GLU A 72 CA CA A 102 1555 1555 2.33 +LINK O SER B 18 CA CA B 101 1555 1555 2.47 +LINK O GLU B 21 CA CA B 101 1555 1555 2.38 +LINK O ASP B 23 CA CA B 101 1555 1555 2.35 +LINK O LYS B 26 CA CA B 101 1555 1555 2.42 +LINK OE1 GLU B 31 CA CA B 101 1555 1555 2.36 +LINK OE2 GLU B 31 CA CA B 101 1555 1555 2.45 +LINK OD1 ASP B 61 CA CA B 102 1555 1555 2.53 +LINK OD1 ASP B 63 CA CA B 102 1555 1555 2.26 +LINK OD2 ASP B 63 CA CA B 102 1555 1555 2.98 +LINK OD1 ASP B 65 CA CA B 102 1555 1555 2.26 +LINK OD2 ASP B 65 CA CA B 102 1555 1555 2.61 +LINK O GLU B 67 CA CA B 102 1555 1555 2.37 +LINK OE1 GLU B 72 CA CA B 102 1555 1555 2.39 +LINK OE2 GLU B 72 CA CA B 102 1555 1555 2.48 +CISPEP 1 ALA C 697 MET C 698 0 -2.34 +SITE 1 AC1 5 SER A 18 GLU A 21 ASP A 23 LYS A 26 +SITE 2 AC1 5 GLU A 31 +SITE 1 AC2 5 ASP A 61 ASP A 63 ASP A 65 GLU A 67 +SITE 2 AC2 5 GLU A 72 +SITE 1 AC3 5 SER B 18 GLU B 21 ASP B 23 LYS B 26 +SITE 2 AC3 5 GLU B 31 +SITE 1 AC4 5 ASP B 61 ASP B 63 ASP B 65 GLU B 67 +SITE 2 AC4 5 GLU B 72 +CRYST1 36.790 39.930 178.340 90.00 90.00 90.00 P 21 21 21 8 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 0.027181 0.000000 0.000000 0.00000 +SCALE2 0.000000 0.025044 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.005607 0.00000 +ATOM 1 N GLY A -3 -5.041 -2.918 -41.019 1.00 46.58 N +ATOM 2 CA GLY A -3 -5.112 -4.310 -41.423 1.00 43.97 C +ATOM 3 C GLY A -3 -5.932 -5.146 -40.460 1.00 53.65 C +ATOM 4 O GLY A -3 -6.571 -4.607 -39.556 1.00 55.60 O +ATOM 5 N SER A -2 -5.915 -6.464 -40.642 1.00 54.77 N +ATOM 6 CA SER A -2 -6.679 -7.344 -39.766 1.00 54.09 C +ATOM 7 C SER A -2 -5.906 -7.703 -38.502 1.00 65.73 C +ATOM 8 O SER A -2 -6.500 -8.067 -37.487 1.00 60.05 O +ATOM 9 CB SER A -2 -7.071 -8.620 -40.510 1.00 49.82 C +ATOM 10 OG SER A -2 -5.934 -9.428 -40.759 1.00 53.11 O +ATOM 11 N HIS A -1 -4.582 -7.617 -38.564 1.00 62.24 N +ATOM 12 CA HIS A -1 -3.767 -7.798 -37.370 1.00 57.17 C +ATOM 13 C HIS A -1 -3.909 -6.578 -36.470 1.00 48.27 C +ATOM 14 O HIS A -1 -4.130 -5.468 -36.957 1.00 62.58 O +ATOM 15 CB HIS A -1 -2.299 -8.044 -37.728 1.00 56.91 C +ATOM 16 CG HIS A -1 -2.065 -9.316 -38.483 1.00 59.95 C +ATOM 17 ND1 HIS A -1 -0.806 -9.841 -38.682 1.00 55.18 N +ATOM 18 CD2 HIS A -1 -2.929 -10.176 -39.072 1.00 59.63 C +ATOM 19 CE1 HIS A -1 -0.904 -10.965 -39.369 1.00 49.80 C +ATOM 20 NE2 HIS A -1 -2.181 -11.191 -39.618 1.00 51.00 N +ATOM 21 N MET A 0 -3.814 -6.786 -35.162 1.00 50.12 N +ATOM 22 CA MET A 0 -3.648 -5.681 -34.227 1.00 48.53 C +ATOM 23 C MET A 0 -2.468 -4.812 -34.652 1.00 49.77 C +ATOM 24 O MET A 0 -1.361 -5.315 -34.841 1.00 65.91 O +ATOM 25 CB MET A 0 -3.450 -6.200 -32.803 1.00 47.41 C +ATOM 26 CG MET A 0 -4.717 -6.763 -32.184 1.00 55.69 C +ATOM 27 SD MET A 0 -5.927 -5.486 -31.792 1.00 73.00 S +ATOM 28 CE MET A 0 -7.389 -6.484 -31.519 1.00 84.64 C +ATOM 29 N SER A 1 -2.700 -3.513 -34.801 1.00 46.30 N +ATOM 30 CA SER A 1 -1.640 -2.623 -35.253 1.00 42.21 C +ATOM 31 C SER A 1 -0.692 -2.316 -34.107 1.00 37.36 C +ATOM 32 O SER A 1 -0.992 -2.606 -32.951 1.00 50.58 O +ATOM 33 CB SER A 1 -2.221 -1.326 -35.817 1.00 50.14 C +ATOM 34 OG SER A 1 -2.904 -0.599 -34.812 1.00 48.54 O +ATOM 35 N GLU A 2 0.450 -1.724 -34.436 1.00 54.87 N +ATOM 36 CA GLU A 2 1.382 -1.244 -33.426 1.00 40.76 C +ATOM 37 C GLU A 2 0.712 -0.214 -32.529 1.00 44.79 C +ATOM 38 O GLU A 2 0.878 -0.238 -31.309 1.00 56.57 O +ATOM 39 CB GLU A 2 2.625 -0.644 -34.086 1.00 57.26 C +ATOM 40 CG GLU A 2 3.428 -1.633 -34.921 1.00 42.94 C +ATOM 41 CD GLU A 2 2.916 -1.756 -36.345 1.00 65.54 C +ATOM 42 OE1 GLU A 2 1.753 -1.377 -36.602 1.00 63.01 O +ATOM 43 OE2 GLU A 2 3.679 -2.236 -37.210 1.00 86.02 O1- +ATOM 44 N LEU A 3 -0.045 0.689 -33.147 1.00 57.95 N +ATOM 45 CA LEU A 3 -0.820 1.685 -32.416 1.00 41.95 C +ATOM 46 C LEU A 3 -1.784 1.037 -31.427 1.00 52.22 C +ATOM 47 O LEU A 3 -1.863 1.448 -30.270 1.00 62.21 O +ATOM 48 CB LEU A 3 -1.590 2.577 -33.393 1.00 49.19 C +ATOM 49 CG LEU A 3 -2.486 3.676 -32.817 1.00 56.24 C +ATOM 50 CD1 LEU A 3 -1.765 4.467 -31.738 1.00 52.40 C +ATOM 51 CD2 LEU A 3 -2.963 4.596 -33.928 1.00 41.24 C +ATOM 52 N GLU A 4 -2.520 0.030 -31.886 1.00 52.84 N +ATOM 53 CA GLU A 4 -3.546 -0.580 -31.050 1.00 45.70 C +ATOM 54 C GLU A 4 -2.943 -1.388 -29.906 1.00 55.54 C +ATOM 55 O GLU A 4 -3.522 -1.455 -28.826 1.00 55.34 O +ATOM 56 CB GLU A 4 -4.461 -1.471 -31.893 1.00 48.95 C +ATOM 57 CG GLU A 4 -5.409 -0.704 -32.798 1.00 52.06 C +ATOM 58 CD GLU A 4 -6.112 -1.599 -33.801 1.00 56.60 C +ATOM 59 OE1 GLU A 4 -5.470 -2.539 -34.315 1.00 53.48 O +ATOM 60 OE2 GLU A 4 -7.307 -1.360 -34.076 1.00 60.80 O1- +ATOM 61 N LYS A 5 -1.775 -1.982 -30.136 1.00 49.43 N +ATOM 62 CA LYS A 5 -1.091 -2.747 -29.094 1.00 42.12 C +ATOM 63 C LYS A 5 -0.364 -1.821 -28.126 1.00 51.63 C +ATOM 64 O LYS A 5 -0.116 -2.178 -26.974 1.00 58.19 O +ATOM 65 CB LYS A 5 -0.121 -3.762 -29.702 1.00 47.04 C +ATOM 66 CG LYS A 5 -0.786 -4.769 -30.630 1.00 47.28 C +ATOM 67 CD LYS A 5 0.121 -5.957 -30.914 1.00 52.81 C +ATOM 68 CE LYS A 5 1.181 -5.623 -31.945 1.00 45.50 C +ATOM 69 NZ LYS A 5 1.586 -6.827 -32.720 1.00 81.28 N1+ +ATOM 70 N ALA A 6 -0.028 -0.629 -28.605 1.00 52.07 N +ATOM 71 CA ALA A 6 0.535 0.410 -27.756 1.00 57.62 C +ATOM 72 C ALA A 6 -0.510 0.828 -26.734 1.00 61.86 C +ATOM 73 O ALA A 6 -0.228 0.914 -25.539 1.00 69.66 O +ATOM 74 CB ALA A 6 0.991 1.600 -28.583 1.00 56.24 C +ATOM 75 N MET A 7 -1.716 1.092 -27.225 1.00 51.29 N +ATOM 76 CA MET A 7 -2.839 1.487 -26.383 1.00 62.71 C +ATOM 77 C MET A 7 -3.108 0.424 -25.318 1.00 58.76 C +ATOM 78 O MET A 7 -3.297 0.749 -24.146 1.00 71.91 O +ATOM 79 CB MET A 7 -4.084 1.723 -27.239 1.00 78.56 C +ATOM 80 CG MET A 7 -3.988 2.959 -28.125 1.00 57.13 C +ATOM 81 SD MET A 7 -5.389 3.159 -29.242 1.00 59.67 S +ATOM 82 CE MET A 7 -5.180 4.866 -29.743 1.00 62.24 C +ATOM 83 N VAL A 8 -3.137 -0.840 -25.735 1.00 56.80 N +ATOM 84 CA VAL A 8 -3.312 -1.959 -24.810 1.00 60.36 C +ATOM 85 C VAL A 8 -2.229 -1.951 -23.734 1.00 63.04 C +ATOM 86 O VAL A 8 -2.500 -2.219 -22.563 1.00 69.87 O +ATOM 87 CB VAL A 8 -3.293 -3.323 -25.539 1.00 56.82 C +ATOM 88 CG1 VAL A 8 -3.464 -4.463 -24.548 1.00 55.66 C +ATOM 89 CG2 VAL A 8 -4.375 -3.379 -26.600 1.00 51.55 C +ATOM 90 N ALA A 9 -1.003 -1.628 -24.133 1.00 58.43 N +ATOM 91 CA ALA A 9 0.123 -1.658 -23.210 1.00 58.18 C +ATOM 92 C ALA A 9 -0.030 -0.576 -22.149 1.00 62.78 C +ATOM 93 O ALA A 9 0.377 -0.761 -21.003 1.00 79.53 O +ATOM 94 CB ALA A 9 1.432 -1.487 -23.961 1.00 58.92 C +ATOM 95 N LEU A 10 -0.610 0.556 -22.536 1.00 69.93 N +ATOM 96 CA LEU A 10 -0.869 1.633 -21.590 1.00 56.07 C +ATOM 97 C LEU A 10 -1.851 1.151 -20.527 1.00 65.56 C +ATOM 98 O LEU A 10 -1.676 1.403 -19.336 1.00 78.09 O +ATOM 99 CB LEU A 10 -1.427 2.864 -22.307 1.00 52.75 C +ATOM 100 CG LEU A 10 -0.594 3.454 -23.447 1.00 53.99 C +ATOM 101 CD1 LEU A 10 -1.196 4.764 -23.929 1.00 61.57 C +ATOM 102 CD2 LEU A 10 0.841 3.661 -23.003 1.00 61.67 C +ATOM 103 N ILE A 11 -2.890 0.458 -20.984 1.00 68.29 N +ATOM 104 CA ILE A 11 -3.888 -0.145 -20.108 1.00 76.11 C +ATOM 105 C ILE A 11 -3.287 -1.206 -19.186 1.00 82.36 C +ATOM 106 O ILE A 11 -3.602 -1.262 -17.995 1.00 91.82 O +ATOM 107 CB ILE A 11 -5.035 -0.773 -20.926 1.00 66.87 C +ATOM 108 CG1 ILE A 11 -5.747 0.303 -21.750 1.00 60.56 C +ATOM 109 CG2 ILE A 11 -6.021 -1.491 -20.015 1.00 74.94 C +ATOM 110 CD1 ILE A 11 -6.644 -0.252 -22.834 1.00 67.89 C +ATOM 111 N ASP A 12 -2.409 -2.038 -19.740 1.00 71.21 N +ATOM 112 CA ASP A 12 -1.837 -3.152 -18.992 1.00 70.00 C +ATOM 113 C ASP A 12 -0.898 -2.686 -17.889 1.00 77.27 C +ATOM 114 O ASP A 12 -0.936 -3.211 -16.777 1.00 91.88 O +ATOM 115 CB ASP A 12 -1.092 -4.098 -19.936 1.00 71.86 C +ATOM 116 CG ASP A 12 -2.021 -4.817 -20.893 1.00 91.93 C +ATOM 117 OD1 ASP A 12 -3.253 -4.747 -20.693 1.00 83.59 O +ATOM 118 OD2 ASP A 12 -1.521 -5.454 -21.844 1.00 78.78 O1- +ATOM 119 N VAL A 13 -0.060 -1.701 -18.195 1.00 77.21 N +ATOM 120 CA VAL A 13 0.903 -1.201 -17.221 1.00 78.95 C +ATOM 121 C VAL A 13 0.175 -0.512 -16.066 1.00 86.25 C +ATOM 122 O VAL A 13 0.643 -0.535 -14.928 1.00103.99 O +ATOM 123 CB VAL A 13 1.936 -0.240 -17.867 1.00 75.74 C +ATOM 124 CG1 VAL A 13 1.305 1.092 -18.247 1.00 73.91 C +ATOM 125 CG2 VAL A 13 3.122 -0.033 -16.937 1.00 87.19 C +ATOM 126 N PHE A 14 -0.969 0.100 -16.362 1.00 77.76 N +ATOM 127 CA PHE A 14 -1.767 0.753 -15.333 1.00 74.86 C +ATOM 128 C PHE A 14 -2.318 -0.286 -14.359 1.00 93.20 C +ATOM 129 O PHE A 14 -2.177 -0.141 -13.145 1.00101.16 O +ATOM 130 CB PHE A 14 -2.905 1.562 -15.959 1.00 82.95 C +ATOM 131 CG PHE A 14 -3.802 2.228 -14.953 1.00 96.61 C +ATOM 132 CD1 PHE A 14 -3.408 3.396 -14.321 1.00 90.25 C +ATOM 133 CD2 PHE A 14 -5.042 1.691 -14.644 1.00 99.66 C +ATOM 134 CE1 PHE A 14 -4.229 4.014 -13.397 1.00 91.77 C +ATOM 135 CE2 PHE A 14 -5.868 2.305 -13.720 1.00 90.94 C +ATOM 136 CZ PHE A 14 -5.461 3.468 -13.096 1.00 94.25 C +ATOM 137 N HIS A 15 -2.943 -1.332 -14.894 1.00 94.90 N +ATOM 138 CA HIS A 15 -3.527 -2.373 -14.054 1.00 94.98 C +ATOM 139 C HIS A 15 -2.443 -3.174 -13.343 1.00 99.15 C +ATOM 140 O HIS A 15 -2.659 -3.696 -12.250 1.00101.82 O +ATOM 141 CB HIS A 15 -4.392 -3.326 -14.886 1.00 88.41 C +ATOM 142 CG HIS A 15 -5.709 -2.751 -15.303 1.00101.01 C +ATOM 143 ND1 HIS A 15 -6.704 -2.439 -14.402 1.00109.35 N +ATOM 144 CD2 HIS A 15 -6.205 -2.455 -16.528 1.00109.50 C +ATOM 145 CE1 HIS A 15 -7.751 -1.964 -15.053 1.00106.25 C +ATOM 146 NE2 HIS A 15 -7.474 -1.964 -16.344 1.00111.65 N +ATOM 147 N GLN A 16 -1.278 -3.268 -13.978 1.00 97.87 N +ATOM 148 CA GLN A 16 -0.117 -3.924 -13.384 1.00104.14 C +ATOM 149 C GLN A 16 0.315 -3.286 -12.066 1.00 93.15 C +ATOM 150 O GLN A 16 0.800 -3.971 -11.164 1.00107.86 O +ATOM 151 CB GLN A 16 1.052 -3.907 -14.377 1.00104.01 C +ATOM 152 CG GLN A 16 2.376 -4.415 -13.821 1.00111.45 C +ATOM 153 CD GLN A 16 3.489 -4.397 -14.854 1.00107.89 C +ATOM 154 OE1 GLN A 16 3.253 -4.144 -16.035 1.00110.27 O +ATOM 155 NE2 GLN A 16 4.713 -4.665 -14.410 1.00 95.78 N +ATOM 156 N TYR A 17 0.117 -1.978 -11.949 1.00 90.20 N +ATOM 157 CA TYR A 17 0.556 -1.253 -10.762 1.00100.40 C +ATOM 158 C TYR A 17 -0.574 -0.806 -9.840 1.00106.72 C +ATOM 159 O TYR A 17 -0.397 -0.751 -8.624 1.00117.61 O +ATOM 160 CB TYR A 17 1.396 -0.044 -11.175 1.00 94.08 C +ATOM 161 CG TYR A 17 2.807 -0.417 -11.569 1.00107.40 C +ATOM 162 CD1 TYR A 17 3.119 -0.747 -12.881 1.00104.43 C +ATOM 163 CD2 TYR A 17 3.822 -0.465 -10.622 1.00105.66 C +ATOM 164 CE1 TYR A 17 4.406 -1.097 -13.244 1.00 97.59 C +ATOM 165 CE2 TYR A 17 5.112 -0.818 -10.974 1.00106.06 C +ATOM 166 CZ TYR A 17 5.398 -1.130 -12.287 1.00100.02 C +ATOM 167 OH TYR A 17 6.680 -1.482 -12.642 1.00 96.45 O +ATOM 168 N SER A 18 -1.730 -0.479 -10.407 1.00 96.19 N +ATOM 169 CA SER A 18 -2.857 -0.057 -9.584 1.00103.10 C +ATOM 170 C SER A 18 -3.448 -1.213 -8.785 1.00111.01 C +ATOM 171 O SER A 18 -4.081 -0.995 -7.752 1.00110.99 O +ATOM 172 CB SER A 18 -3.942 0.580 -10.454 1.00104.47 C +ATOM 173 OG SER A 18 -4.594 -0.393 -11.253 1.00113.69 O +ATOM 174 N GLY A 19 -3.208 -2.438 -9.245 1.00111.70 N +ATOM 175 CA GLY A 19 -3.772 -3.615 -8.606 1.00112.50 C +ATOM 176 C GLY A 19 -2.989 -4.087 -7.397 1.00118.07 C +ATOM 177 O GLY A 19 -3.387 -5.038 -6.723 1.00126.42 O +ATOM 178 N ARG A 20 -1.870 -3.425 -7.124 1.00126.81 N +ATOM 179 CA ARG A 20 -0.920 -3.895 -6.120 1.00126.08 C +ATOM 180 C ARG A 20 -1.437 -3.666 -4.703 1.00117.75 C +ATOM 181 O ARG A 20 -1.625 -4.615 -3.942 1.00113.66 O +ATOM 182 CB ARG A 20 0.443 -3.225 -6.308 1.00115.50 C +ATOM 183 CG ARG A 20 1.058 -3.477 -7.676 1.00109.00 C +ATOM 184 CD ARG A 20 2.549 -3.185 -7.684 1.00104.29 C +ATOM 185 NE ARG A 20 3.194 -3.694 -8.891 1.00102.24 N +ATOM 186 CZ ARG A 20 4.505 -3.662 -9.110 1.00112.82 C +ATOM 187 NH1 ARG A 20 5.319 -3.144 -8.200 1.00112.81 N1+ +ATOM 188 NH2 ARG A 20 5.003 -4.151 -10.237 1.00114.77 N +ATOM 189 N GLU A 21 -1.663 -2.404 -4.352 1.00124.15 N +ATOM 190 CA GLU A 21 -2.119 -2.055 -3.011 1.00124.72 C +ATOM 191 C GLU A 21 -3.431 -1.275 -3.042 1.00128.64 C +ATOM 192 O GLU A 21 -3.642 -0.420 -3.905 1.00136.50 O +ATOM 193 CB GLU A 21 -1.046 -1.243 -2.280 1.00112.98 C +ATOM 194 N GLY A 22 -4.305 -1.581 -2.086 1.00129.76 N +ATOM 195 CA GLY A 22 -5.564 -0.875 -1.916 1.00118.60 C +ATOM 196 C GLY A 22 -6.488 -1.008 -3.111 1.00123.28 C +ATOM 197 O GLY A 22 -6.710 -2.111 -3.612 1.00118.53 O +ATOM 198 N ASP A 23 -7.040 0.118 -3.553 1.00125.77 N +ATOM 199 CA ASP A 23 -7.943 0.148 -4.700 1.00117.02 C +ATOM 200 C ASP A 23 -7.196 -0.363 -5.930 1.00122.43 C +ATOM 201 O ASP A 23 -6.204 0.230 -6.346 1.00115.90 O +ATOM 202 CB ASP A 23 -8.475 1.566 -4.928 1.00107.17 C +ATOM 203 CG ASP A 23 -9.589 1.623 -5.961 1.00107.91 C +ATOM 204 OD1 ASP A 23 -9.755 0.659 -6.738 1.00118.21 O +ATOM 205 OD2 ASP A 23 -10.306 2.644 -5.994 1.00104.28 O1- +ATOM 206 N LYS A 24 -7.687 -1.447 -6.524 1.00124.07 N +ATOM 207 CA LYS A 24 -6.988 -2.080 -7.639 1.00123.90 C +ATOM 208 C LYS A 24 -7.136 -1.312 -8.952 1.00120.79 C +ATOM 209 O LYS A 24 -6.493 -1.642 -9.948 1.00111.92 O +ATOM 210 CB LYS A 24 -7.485 -3.516 -7.825 1.00106.92 C +ATOM 211 N HIS A 25 -7.982 -0.288 -8.947 1.00115.63 N +ATOM 212 CA HIS A 25 -8.266 0.480 -10.155 1.00115.38 C +ATOM 213 C HIS A 25 -7.697 1.898 -10.100 1.00111.03 C +ATOM 214 O HIS A 25 -7.937 2.705 -10.998 1.00120.28 O +ATOM 215 CB HIS A 25 -9.770 0.507 -10.425 1.00118.90 C +ATOM 216 CG HIS A 25 -10.331 -0.832 -10.792 1.00132.84 C +ATOM 217 ND1 HIS A 25 -9.701 -1.679 -11.679 1.00139.32 N +ATOM 218 CD2 HIS A 25 -11.455 -1.473 -10.393 1.00149.76 C +ATOM 219 CE1 HIS A 25 -10.414 -2.783 -11.812 1.00143.87 C +ATOM 220 NE2 HIS A 25 -11.483 -2.683 -11.043 1.00160.24 N +ATOM 221 N LYS A 26 -6.942 2.196 -9.048 1.00101.21 N +ATOM 222 CA LYS A 26 -6.323 3.510 -8.902 1.00 97.02 C +ATOM 223 C LYS A 26 -4.897 3.368 -8.384 1.00106.93 C +ATOM 224 O LYS A 26 -4.555 2.371 -7.749 1.00110.26 O +ATOM 225 CB LYS A 26 -7.145 4.393 -7.962 1.00106.14 C +ATOM 226 N LEU A 27 -4.069 4.374 -8.651 1.00108.89 N +ATOM 227 CA LEU A 27 -2.708 4.394 -8.127 1.00108.40 C +ATOM 228 C LEU A 27 -2.516 5.311 -6.925 1.00117.39 C +ATOM 229 O LEU A 27 -2.585 6.534 -7.048 1.00117.03 O +ATOM 230 CB LEU A 27 -1.739 4.824 -9.233 1.00115.07 C +ATOM 231 CG LEU A 27 -1.599 3.932 -10.466 1.00109.49 C +ATOM 232 CD1 LEU A 27 -1.057 4.731 -11.639 1.00104.95 C +ATOM 233 CD2 LEU A 27 -0.690 2.760 -10.167 1.00108.16 C +ATOM 234 N LYS A 28 -2.269 4.713 -5.763 1.00117.43 N +ATOM 235 CA LYS A 28 -1.814 5.464 -4.601 1.00117.41 C +ATOM 236 C LYS A 28 -0.382 5.919 -4.853 1.00111.24 C +ATOM 237 O LYS A 28 0.256 5.449 -5.797 1.00105.20 O +ATOM 238 CB LYS A 28 -1.901 4.618 -3.331 1.00103.45 C +ATOM 239 N LYS A 29 0.119 6.835 -4.027 1.00118.19 N +ATOM 240 CA LYS A 29 1.464 7.374 -4.219 1.00109.22 C +ATOM 241 C LYS A 29 2.488 6.241 -4.228 1.00112.15 C +ATOM 242 O LYS A 29 3.462 6.272 -4.982 1.00108.19 O +ATOM 243 CB LYS A 29 1.803 8.391 -3.127 1.00109.98 C +ATOM 244 N SER A 30 2.255 5.255 -3.365 1.00115.76 N +ATOM 245 CA SER A 30 3.062 4.040 -3.298 1.00118.56 C +ATOM 246 C SER A 30 3.231 3.382 -4.663 1.00113.47 C +ATOM 247 O SER A 30 4.344 3.079 -5.093 1.00111.28 O +ATOM 248 CB SER A 30 2.436 3.043 -2.320 1.00119.28 C +ATOM 249 OG SER A 30 3.036 1.765 -2.440 1.00118.51 O +ATOM 250 N GLU A 31 2.104 3.163 -5.332 1.00111.59 N +ATOM 251 CA GLU A 31 2.067 2.460 -6.608 1.00107.62 C +ATOM 252 C GLU A 31 2.591 3.305 -7.767 1.00105.42 C +ATOM 253 O GLU A 31 3.237 2.787 -8.677 1.00106.33 O +ATOM 254 CB GLU A 31 0.638 2.007 -6.897 1.00 98.57 C +ATOM 255 CG GLU A 31 0.130 0.957 -5.931 1.00100.59 C +ATOM 256 CD GLU A 31 -1.378 0.872 -5.916 1.00109.84 C +ATOM 257 OE1 GLU A 31 -1.908 -0.256 -5.839 1.00124.72 O +ATOM 258 OE2 GLU A 31 -2.030 1.935 -5.978 1.00103.45 O1- +ATOM 259 N LEU A 32 2.299 4.601 -7.728 1.00106.22 N +ATOM 260 CA LEU A 32 2.795 5.548 -8.725 1.00 93.82 C +ATOM 261 C LEU A 32 4.321 5.554 -8.788 1.00 94.52 C +ATOM 262 O LEU A 32 4.909 5.531 -9.869 1.00 97.40 O +ATOM 263 CB LEU A 32 2.283 6.958 -8.428 1.00 97.18 C +ATOM 264 CG LEU A 32 2.766 8.060 -9.374 1.00 96.73 C +ATOM 265 CD1 LEU A 32 2.456 7.707 -10.821 1.00104.13 C +ATOM 266 CD2 LEU A 32 2.155 9.402 -9.005 1.00 96.23 C +ATOM 267 N LYS A 33 4.948 5.589 -7.617 1.00113.35 N +ATOM 268 CA LYS A 33 6.403 5.597 -7.494 1.00115.99 C +ATOM 269 C LYS A 33 7.055 4.394 -8.172 1.00100.06 C +ATOM 270 O LYS A 33 8.032 4.542 -8.906 1.00 87.44 O +ATOM 271 CB LYS A 33 6.809 5.640 -6.020 1.00118.51 C +ATOM 272 N GLU A 34 6.519 3.206 -7.915 1.00 97.39 N +ATOM 273 CA GLU A 34 7.053 1.989 -8.513 1.00110.32 C +ATOM 274 C GLU A 34 6.930 1.988 -10.037 1.00112.56 C +ATOM 275 O GLU A 34 7.866 1.598 -10.735 1.00116.12 O +ATOM 276 CB GLU A 34 6.329 0.767 -7.942 1.00124.05 C +ATOM 277 CG GLU A 34 6.402 0.642 -6.428 1.00124.46 C +ATOM 278 CD GLU A 34 5.617 -0.548 -5.906 1.00138.17 C +ATOM 279 OE1 GLU A 34 5.156 -1.366 -6.730 1.00131.97 O +ATOM 280 OE2 GLU A 34 5.462 -0.665 -4.673 1.00149.50 O1- +ATOM 281 N LEU A 35 5.775 2.414 -10.544 1.00101.93 N +ATOM 282 CA LEU A 35 5.543 2.494 -11.987 1.00 90.54 C +ATOM 283 C LEU A 35 6.597 3.343 -12.697 1.00 90.63 C +ATOM 284 O LEU A 35 7.274 2.874 -13.612 1.00 92.74 O +ATOM 285 CB LEU A 35 4.140 3.052 -12.262 1.00 84.17 C +ATOM 286 CG LEU A 35 3.574 3.002 -13.686 1.00 87.66 C +ATOM 287 CD1 LEU A 35 2.058 2.907 -13.636 1.00 85.50 C +ATOM 288 CD2 LEU A 35 3.987 4.218 -14.504 1.00 86.53 C +ATOM 289 N ILE A 36 6.713 4.596 -12.269 1.00 90.29 N +ATOM 290 CA ILE A 36 7.688 5.536 -12.815 1.00 79.30 C +ATOM 291 C ILE A 36 9.129 5.029 -12.760 1.00 91.22 C +ATOM 292 O ILE A 36 9.853 5.083 -13.753 1.00 98.23 O +ATOM 293 CB ILE A 36 7.614 6.889 -12.078 1.00 78.79 C +ATOM 294 CG1 ILE A 36 6.271 7.567 -12.354 1.00 85.67 C +ATOM 295 CG2 ILE A 36 8.764 7.795 -12.497 1.00 82.88 C +ATOM 296 CD1 ILE A 36 6.000 8.766 -11.476 1.00 91.18 C +ATOM 297 N ASN A 37 9.533 4.525 -11.599 1.00103.71 N +ATOM 298 CA ASN A 37 10.915 4.107 -11.391 1.00100.32 C +ATOM 299 C ASN A 37 11.299 2.837 -12.145 1.00 94.24 C +ATOM 300 O ASN A 37 12.453 2.673 -12.542 1.00 96.16 O +ATOM 301 CB ASN A 37 11.174 3.905 -9.895 1.00112.07 C +ATOM 302 CG ASN A 37 11.329 5.216 -9.150 1.00124.41 C +ATOM 303 OD1 ASN A 37 11.515 6.271 -9.757 1.00119.68 O +ATOM 304 ND2 ASN A 37 11.247 5.158 -7.825 1.00126.42 N +ATOM 305 N ASN A 38 10.337 1.945 -12.354 1.00 97.07 N +ATOM 306 CA ASN A 38 10.623 0.685 -13.031 1.00103.81 C +ATOM 307 C ASN A 38 10.352 0.737 -14.532 1.00100.78 C +ATOM 308 O ASN A 38 11.028 0.069 -15.314 1.00100.29 O +ATOM 309 CB ASN A 38 9.805 -0.448 -12.405 1.00111.78 C +ATOM 310 CG ASN A 38 10.290 -0.824 -11.017 1.00109.55 C +ATOM 311 OD1 ASN A 38 11.099 -1.738 -10.856 1.00111.95 O +ATOM 312 ND2 ASN A 38 9.794 -0.120 -10.006 1.00105.99 N +ATOM 313 N GLU A 39 9.361 1.528 -14.931 1.00102.84 N +ATOM 314 CA GLU A 39 8.908 1.519 -16.317 1.00 97.23 C +ATOM 315 C GLU A 39 9.221 2.806 -17.083 1.00 86.15 C +ATOM 316 O GLU A 39 9.131 2.829 -18.306 1.00 92.06 O +ATOM 317 CB GLU A 39 7.401 1.245 -16.371 1.00 92.76 C +ATOM 318 CG GLU A 39 6.935 0.104 -15.470 1.00 90.45 C +ATOM 319 CD GLU A 39 7.496 -1.252 -15.871 1.00101.42 C +ATOM 320 OE1 GLU A 39 7.970 -1.399 -17.017 1.00 97.85 O +ATOM 321 OE2 GLU A 39 7.463 -2.178 -15.033 1.00105.31 O1- +ATOM 322 N LEU A 40 9.574 3.875 -16.375 1.00 83.12 N +ATOM 323 CA LEU A 40 9.944 5.130 -17.032 1.00 82.67 C +ATOM 324 C LEU A 40 11.375 5.560 -16.714 1.00 96.27 C +ATOM 325 O LEU A 40 11.675 6.752 -16.659 1.00100.18 O +ATOM 326 CB LEU A 40 8.970 6.244 -16.640 1.00 94.51 C +ATOM 327 CG LEU A 40 7.527 6.079 -17.125 1.00 92.13 C +ATOM 328 CD1 LEU A 40 6.636 7.166 -16.546 1.00 67.27 C +ATOM 329 CD2 LEU A 40 7.467 6.086 -18.645 1.00 77.70 C +ATOM 330 N SER A 41 12.249 4.582 -16.507 1.00102.62 N +ATOM 331 CA SER A 41 13.627 4.834 -16.087 1.00101.71 C +ATOM 332 C SER A 41 14.538 5.422 -17.169 1.00108.39 C +ATOM 333 O SER A 41 15.727 5.634 -16.929 1.00123.06 O +ATOM 334 CB SER A 41 14.247 3.539 -15.559 1.00 98.66 C +ATOM 335 OG SER A 41 14.461 2.612 -16.611 1.00 95.33 O +ATOM 336 N HIS A 42 13.993 5.683 -18.353 1.00104.32 N +ATOM 337 CA HIS A 42 14.766 6.321 -19.420 1.00104.21 C +ATOM 338 C HIS A 42 14.273 7.712 -19.827 1.00 96.76 C +ATOM 339 O HIS A 42 15.005 8.468 -20.468 1.00 95.65 O +ATOM 340 CB HIS A 42 14.804 5.406 -20.648 1.00106.34 C +ATOM 341 CG HIS A 42 15.520 4.111 -20.412 1.00105.24 C +ATOM 342 ND1 HIS A 42 14.864 2.941 -20.094 1.00110.06 N +ATOM 343 CD2 HIS A 42 16.838 3.805 -20.447 1.00 98.45 C +ATOM 344 CE1 HIS A 42 15.748 1.970 -19.943 1.00110.45 C +ATOM 345 NE2 HIS A 42 16.953 2.468 -20.153 1.00113.92 N +ATOM 346 N PHE A 43 13.047 8.055 -19.449 1.00 96.11 N +ATOM 347 CA PHE A 43 12.467 9.340 -19.836 1.00 98.47 C +ATOM 348 C PHE A 43 12.451 10.335 -18.682 1.00100.38 C +ATOM 349 O PHE A 43 12.667 11.530 -18.883 1.00102.26 O +ATOM 350 CB PHE A 43 11.041 9.155 -20.368 1.00113.30 C +ATOM 351 CG PHE A 43 10.965 8.435 -21.688 1.00110.79 C +ATOM 352 CD1 PHE A 43 12.109 8.173 -22.425 1.00107.00 C +ATOM 353 CD2 PHE A 43 9.742 8.024 -22.194 1.00 94.79 C +ATOM 354 CE1 PHE A 43 12.035 7.513 -23.637 1.00 97.40 C +ATOM 355 CE2 PHE A 43 9.661 7.363 -23.405 1.00 89.39 C +ATOM 356 CZ PHE A 43 10.809 7.107 -24.127 1.00 85.23 C +ATOM 357 N LEU A 44 12.203 9.842 -17.475 1.00109.81 N +ATOM 358 CA LEU A 44 12.113 10.708 -16.307 1.00114.26 C +ATOM 359 C LEU A 44 13.167 10.356 -15.266 1.00117.68 C +ATOM 360 O LEU A 44 13.501 9.186 -15.076 1.00105.68 O +ATOM 361 CB LEU A 44 10.719 10.622 -15.684 1.00103.83 C +ATOM 362 CG LEU A 44 9.549 11.028 -16.581 1.00 96.79 C +ATOM 363 CD1 LEU A 44 8.235 10.867 -15.836 1.00 91.10 C +ATOM 364 CD2 LEU A 44 9.724 12.457 -17.073 1.00100.21 C +ATOM 365 N GLU A 45 13.693 11.381 -14.602 1.00123.08 N +ATOM 366 CA GLU A 45 14.678 11.185 -13.546 1.00122.58 C +ATOM 367 C GLU A 45 14.050 10.438 -12.377 1.00125.09 C +ATOM 368 O GLU A 45 12.911 10.709 -11.997 1.00124.34 O +ATOM 369 CB GLU A 45 15.246 12.528 -13.081 1.00100.21 C +ATOM 370 N GLU A 46 14.801 9.486 -11.829 1.00125.28 N +ATOM 371 CA GLU A 46 14.351 8.667 -10.707 1.00128.91 C +ATOM 372 C GLU A 46 13.839 9.512 -9.542 1.00133.19 C +ATOM 373 O GLU A 46 14.382 10.574 -9.237 1.00133.69 O +ATOM 374 CB GLU A 46 15.476 7.738 -10.240 1.00144.29 C +ATOM 375 CG GLU A 46 15.052 6.734 -9.175 1.00144.22 C +ATOM 376 CD GLU A 46 16.229 6.062 -8.496 1.00146.03 C +ATOM 377 OE1 GLU A 46 17.383 6.384 -8.846 1.00151.37 O +ATOM 378 OE2 GLU A 46 15.998 5.204 -7.619 1.00149.46 O1- +ATOM 379 N ILE A 47 12.785 9.021 -8.900 1.00134.33 N +ATOM 380 CA ILE A 47 12.214 9.651 -7.717 1.00144.61 C +ATOM 381 C ILE A 47 12.700 8.970 -6.443 1.00149.52 C +ATOM 382 O ILE A 47 12.545 7.759 -6.280 1.00142.30 O +ATOM 383 CB ILE A 47 10.675 9.611 -7.750 1.00143.22 C +ATOM 384 CG1 ILE A 47 10.154 10.178 -9.071 1.00146.03 C +ATOM 385 CG2 ILE A 47 10.097 10.369 -6.567 1.00155.84 C +ATOM 386 CD1 ILE A 47 8.646 10.199 -9.173 1.00145.98 C +ATOM 387 N LYS A 48 13.289 9.752 -5.542 1.00154.50 N +ATOM 388 CA LYS A 48 13.793 9.210 -4.288 1.00153.18 C +ATOM 389 C LYS A 48 13.365 10.073 -3.112 1.00159.53 C +ATOM 390 O LYS A 48 13.510 9.684 -1.953 1.00167.78 O +ATOM 391 CB LYS A 48 15.321 9.189 -4.311 1.00142.37 C +ATOM 392 CG LYS A 48 15.979 8.242 -5.279 1.00139.53 C +ATOM 393 CD LYS A 48 17.443 8.640 -5.391 1.00143.68 C +ATOM 394 CE LYS A 48 17.564 10.034 -6.008 1.00138.81 C +ATOM 395 NZ LYS A 48 18.972 10.455 -6.250 1.00132.11 N1+ +ATOM 396 N GLU A 49 12.829 11.247 -3.423 1.00161.15 N +ATOM 397 CA GLU A 49 12.233 12.130 -2.430 1.00164.04 C +ATOM 398 C GLU A 49 10.711 12.079 -2.371 1.00158.01 C +ATOM 399 O GLU A 49 10.044 12.121 -3.404 1.00162.55 O +ATOM 400 CB GLU A 49 12.691 13.566 -2.683 1.00161.93 C +ATOM 401 CG GLU A 49 14.198 13.736 -2.603 1.00166.51 C +ATOM 402 CD GLU A 49 14.624 15.188 -2.577 1.00185.17 C +ATOM 403 OE1 GLU A 49 13.752 16.063 -2.394 1.00182.98 O +ATOM 404 OE2 GLU A 49 15.834 15.454 -2.737 1.00199.68 O1- +ATOM 405 N GLN A 50 10.167 11.984 -1.161 1.00145.28 N +ATOM 406 CA GLN A 50 8.725 11.888 -0.978 1.00145.35 C +ATOM 407 C GLN A 50 8.087 13.195 -1.433 1.00152.66 C +ATOM 408 O GLN A 50 6.964 13.210 -1.938 1.00152.73 O +ATOM 409 CB GLN A 50 8.372 11.594 0.483 1.00139.77 C +ATOM 410 CG GLN A 50 6.874 11.487 0.781 1.00142.97 C +ATOM 411 CD GLN A 50 6.157 10.419 -0.028 1.00147.38 C +ATOM 412 OE1 GLN A 50 6.778 9.517 -0.590 1.00160.34 O +ATOM 413 NE2 GLN A 50 4.834 10.523 -0.092 1.00136.38 N +ATOM 414 N GLU A 51 8.819 14.289 -1.241 1.00153.65 N +ATOM 415 CA GLU A 51 8.366 15.616 -1.643 1.00152.61 C +ATOM 416 C GLU A 51 8.046 15.666 -3.134 1.00151.11 C +ATOM 417 O GLU A 51 7.072 16.296 -3.547 1.00156.37 O +ATOM 418 CB GLU A 51 9.421 16.670 -1.296 1.00136.64 C +ATOM 419 N VAL A 52 8.881 15.011 -3.937 1.00149.98 N +ATOM 420 CA VAL A 52 8.671 14.948 -5.380 1.00153.44 C +ATOM 421 C VAL A 52 7.337 14.293 -5.749 1.00150.72 C +ATOM 422 O VAL A 52 6.568 14.840 -6.537 1.00152.44 O +ATOM 423 CB VAL A 52 9.816 14.177 -6.072 1.00155.99 C +ATOM 424 CG1 VAL A 52 9.500 13.951 -7.543 1.00153.35 C +ATOM 425 CG2 VAL A 52 11.131 14.925 -5.914 1.00158.55 C +ATOM 426 N VAL A 53 7.066 13.130 -5.162 1.00145.30 N +ATOM 427 CA VAL A 53 5.857 12.361 -5.466 1.00138.79 C +ATOM 428 C VAL A 53 4.584 13.064 -4.985 1.00144.33 C +ATOM 429 O VAL A 53 3.525 12.948 -5.605 1.00149.51 O +ATOM 430 CB VAL A 53 5.936 10.924 -4.865 1.00130.57 C +ATOM 431 CG1 VAL A 53 7.295 10.682 -4.232 1.00134.88 C +ATOM 432 CG2 VAL A 53 4.818 10.664 -3.857 1.00122.59 C +ATOM 433 N ASP A 54 4.701 13.798 -3.883 1.00142.65 N +ATOM 434 CA ASP A 54 3.616 14.628 -3.366 1.00148.49 C +ATOM 435 C ASP A 54 3.148 15.689 -4.362 1.00153.97 C +ATOM 436 O ASP A 54 1.948 15.876 -4.565 1.00161.13 O +ATOM 437 CB ASP A 54 4.049 15.289 -2.058 1.00162.21 C +ATOM 438 CG ASP A 54 3.931 14.353 -0.870 1.00155.85 C +ATOM 439 OD1 ASP A 54 2.914 13.635 -0.776 1.00151.14 O1- +ATOM 440 OD2 ASP A 54 4.860 14.327 -0.036 1.00148.95 O1- +ATOM 441 N LYS A 55 4.101 16.381 -4.974 1.00152.67 N +ATOM 442 CA LYS A 55 3.805 17.505 -5.857 1.00151.07 C +ATOM 443 C LYS A 55 3.218 17.027 -7.183 1.00151.45 C +ATOM 444 O LYS A 55 2.294 17.637 -7.720 1.00155.41 O +ATOM 445 CB LYS A 55 5.066 18.335 -6.107 1.00141.17 C +ATOM 446 N VAL A 56 3.760 15.928 -7.696 1.00152.08 N +ATOM 447 CA VAL A 56 3.282 15.301 -8.927 1.00150.79 C +ATOM 448 C VAL A 56 1.832 14.814 -8.862 1.00146.15 C +ATOM 449 O VAL A 56 1.050 15.066 -9.780 1.00150.27 O +ATOM 450 CB VAL A 56 4.180 14.106 -9.317 1.00140.65 C +ATOM 451 CG1 VAL A 56 3.623 13.389 -10.536 1.00140.03 C +ATOM 452 CG2 VAL A 56 5.603 14.575 -9.572 1.00144.08 C +ATOM 453 N MET A 57 1.470 14.131 -7.781 1.00136.93 N +ATOM 454 CA MET A 57 0.104 13.637 -7.619 1.00134.80 C +ATOM 455 C MET A 57 -0.902 14.788 -7.566 1.00143.39 C +ATOM 456 O MET A 57 -2.001 14.685 -8.110 1.00143.54 O +ATOM 457 CB MET A 57 -0.004 12.780 -6.355 1.00135.55 C +ATOM 458 CG MET A 57 -1.404 12.265 -6.070 1.00152.22 C +ATOM 459 SD MET A 57 -1.949 11.055 -7.290 1.00144.54 S +ATOM 460 CE MET A 57 -0.901 9.661 -6.879 1.00127.18 C +ATOM 461 N GLU A 58 -0.518 15.879 -6.910 1.00143.53 N +ATOM 462 CA GLU A 58 -1.355 17.073 -6.815 1.00142.51 C +ATOM 463 C GLU A 58 -1.668 17.654 -8.196 1.00151.85 C +ATOM 464 O GLU A 58 -2.801 18.046 -8.477 1.00162.08 O +ATOM 465 CB GLU A 58 -0.679 18.132 -5.942 1.00125.70 C +ATOM 466 N THR A 59 -0.649 17.702 -9.049 1.00151.41 N +ATOM 467 CA THR A 59 -0.765 18.224 -10.411 1.00151.02 C +ATOM 468 C THR A 59 -1.556 17.302 -11.340 1.00149.07 C +ATOM 469 O THR A 59 -2.247 17.769 -12.246 1.00139.67 O +ATOM 470 CB THR A 59 0.622 18.478 -11.030 1.00147.00 C +ATOM 471 OG1 THR A 59 1.346 17.244 -11.104 1.00145.71 O +ATOM 472 CG2 THR A 59 1.408 19.468 -10.186 1.00140.20 C +ATOM 473 N LEU A 60 -1.448 15.997 -11.116 1.00143.96 N +ATOM 474 CA LEU A 60 -2.105 15.005 -11.964 1.00139.19 C +ATOM 475 C LEU A 60 -3.595 14.926 -11.644 1.00153.10 C +ATOM 476 O LEU A 60 -4.415 14.626 -12.511 1.00158.14 O +ATOM 477 CB LEU A 60 -1.461 13.627 -11.784 1.00128.46 C +ATOM 478 CG LEU A 60 -0.383 13.182 -12.776 1.00125.33 C +ATOM 479 CD1 LEU A 60 0.645 14.278 -13.009 1.00129.25 C +ATOM 480 CD2 LEU A 60 0.287 11.904 -12.290 1.00106.04 C +ATOM 481 N ASP A 61 -3.931 15.205 -10.390 1.00152.93 N +ATOM 482 CA ASP A 61 -5.285 15.043 -9.871 1.00150.53 C +ATOM 483 C ASP A 61 -6.182 16.238 -10.193 1.00158.55 C +ATOM 484 O ASP A 61 -6.022 17.319 -9.626 1.00162.73 O +ATOM 485 CB ASP A 61 -5.248 14.818 -8.359 1.00145.78 C +ATOM 486 CG ASP A 61 -6.571 14.327 -7.812 1.00156.22 C +ATOM 487 OD1 ASP A 61 -7.361 13.753 -8.591 1.00160.25 O +ATOM 488 OD2 ASP A 61 -6.823 14.515 -6.604 1.00160.37 O1- +ATOM 489 N ASN A 62 -7.124 16.036 -11.110 1.00156.33 N +ATOM 490 CA ASN A 62 -7.987 17.116 -11.572 1.00151.49 C +ATOM 491 C ASN A 62 -9.375 16.988 -10.954 1.00166.10 C +ATOM 492 O ASN A 62 -10.121 17.964 -10.879 1.00162.94 O +ATOM 493 CB ASN A 62 -8.084 17.105 -13.102 1.00147.33 C +ATOM 494 CG ASN A 62 -8.901 18.263 -13.651 1.00147.06 C +ATOM 495 OD1 ASN A 62 -8.981 19.329 -13.041 1.00146.41 O +ATOM 496 ND2 ASN A 62 -9.511 18.057 -14.814 1.00141.90 N +ATOM 497 N ASP A 63 -9.717 15.785 -10.501 1.00177.08 N +ATOM 498 CA ASP A 63 -11.007 15.567 -9.857 1.00171.67 C +ATOM 499 C ASP A 63 -10.862 15.714 -8.342 1.00171.96 C +ATOM 500 O ASP A 63 -11.844 15.660 -7.602 1.00173.81 O +ATOM 501 CB ASP A 63 -11.577 14.191 -10.217 1.00165.94 C +ATOM 502 CG ASP A 63 -10.693 13.046 -9.755 1.00170.60 C +ATOM 503 OD1 ASP A 63 -9.513 13.286 -9.418 1.00178.31 O +ATOM 504 OD2 ASP A 63 -11.183 11.897 -9.727 1.00161.33 O1- +ATOM 505 N GLY A 64 -9.623 15.904 -7.897 1.00167.67 N +ATOM 506 CA GLY A 64 -9.321 16.208 -6.509 1.00165.86 C +ATOM 507 C GLY A 64 -9.613 15.144 -5.463 1.00169.15 C +ATOM 508 O GLY A 64 -10.222 15.448 -4.437 1.00172.12 O +ATOM 509 N ASP A 65 -9.184 13.905 -5.697 1.00168.21 N +ATOM 510 CA ASP A 65 -9.369 12.857 -4.692 1.00160.35 C +ATOM 511 C ASP A 65 -8.043 12.298 -4.167 1.00153.75 C +ATOM 512 O ASP A 65 -8.023 11.381 -3.347 1.00150.63 O +ATOM 513 CB ASP A 65 -10.231 11.724 -5.259 1.00168.07 C +ATOM 514 CG ASP A 65 -9.582 11.022 -6.440 1.00164.62 C +ATOM 515 OD1 ASP A 65 -8.487 11.442 -6.866 1.00164.28 O +ATOM 516 OD2 ASP A 65 -10.172 10.044 -6.944 1.00160.54 O1- +ATOM 517 N GLY A 66 -6.943 12.861 -4.653 1.00155.58 N +ATOM 518 CA GLY A 66 -5.607 12.501 -4.212 1.00156.79 C +ATOM 519 C GLY A 66 -4.995 11.227 -4.771 1.00159.65 C +ATOM 520 O GLY A 66 -3.993 10.744 -4.244 1.00160.75 O +ATOM 521 N GLU A 67 -5.578 10.682 -5.836 1.00160.12 N +ATOM 522 CA GLU A 67 -5.058 9.455 -6.440 1.00152.83 C +ATOM 523 C GLU A 67 -5.204 9.534 -7.954 1.00150.84 C +ATOM 524 O GLU A 67 -5.939 10.379 -8.466 1.00147.57 O +ATOM 525 CB GLU A 67 -5.770 8.209 -5.901 1.00142.45 C +ATOM 526 CG GLU A 67 -5.564 7.944 -4.417 1.00145.03 C +ATOM 527 CD GLU A 67 -6.084 6.585 -3.991 1.00148.79 C +ATOM 528 OE1 GLU A 67 -6.843 6.524 -3.002 1.00154.25 O +ATOM 529 OE2 GLU A 67 -5.722 5.578 -4.636 1.00131.71 O1- +ATOM 530 N CYS A 68 -4.508 8.659 -8.672 1.00145.20 N +ATOM 531 CA CYS A 68 -4.571 8.690 -10.128 1.00145.49 C +ATOM 532 C CYS A 68 -5.353 7.532 -10.747 1.00133.14 C +ATOM 533 O CYS A 68 -4.898 6.388 -10.721 1.00131.36 O +ATOM 534 CB CYS A 68 -3.152 8.708 -10.698 1.00137.92 C +ATOM 535 SG CYS A 68 -3.067 8.684 -12.497 1.00144.58 S +ATOM 536 N ASP A 69 -6.527 7.827 -11.297 1.00120.96 N +ATOM 537 CA ASP A 69 -7.310 6.817 -12.000 1.00110.16 C +ATOM 538 C ASP A 69 -6.792 6.747 -13.434 1.00111.26 C +ATOM 539 O ASP A 69 -5.849 7.457 -13.785 1.00108.05 O +ATOM 540 CB ASP A 69 -8.807 7.131 -11.959 1.00114.34 C +ATOM 541 CG ASP A 69 -9.181 8.320 -12.814 1.00118.89 C +ATOM 542 OD1 ASP A 69 -8.899 9.464 -12.405 1.00124.85 O1- +ATOM 543 OD2 ASP A 69 -9.772 8.106 -13.891 1.00119.64 O1- +ATOM 544 N PHE A 70 -7.394 5.899 -14.262 1.00107.42 N +ATOM 545 CA PHE A 70 -6.871 5.670 -15.607 1.00 92.67 C +ATOM 546 C PHE A 70 -6.988 6.921 -16.471 1.00 90.56 C +ATOM 547 O PHE A 70 -6.085 7.239 -17.245 1.00 85.06 O +ATOM 548 CB PHE A 70 -7.595 4.514 -16.292 1.00 93.78 C +ATOM 549 CG PHE A 70 -7.016 4.157 -17.631 1.00 84.28 C +ATOM 550 CD1 PHE A 70 -5.805 3.493 -17.723 1.00 82.21 C +ATOM 551 CD2 PHE A 70 -7.673 4.508 -18.799 1.00 82.93 C +ATOM 552 CE1 PHE A 70 -5.266 3.173 -18.954 1.00 79.66 C +ATOM 553 CE2 PHE A 70 -7.140 4.191 -20.033 1.00 80.80 C +ATOM 554 CZ PHE A 70 -5.935 3.522 -20.111 1.00 75.94 C +ATOM 555 N GLN A 71 -8.113 7.614 -16.336 1.00 98.95 N +ATOM 556 CA GLN A 71 -8.381 8.824 -17.102 1.00 91.71 C +ATOM 557 C GLN A 71 -7.312 9.885 -16.843 1.00 99.28 C +ATOM 558 O GLN A 71 -6.808 10.516 -17.773 1.00 95.17 O +ATOM 559 CB GLN A 71 -9.771 9.344 -16.736 1.00 88.64 C +ATOM 560 CG GLN A 71 -10.279 10.513 -17.534 1.00120.09 C +ATOM 561 CD GLN A 71 -11.755 10.752 -17.284 1.00148.54 C +ATOM 562 OE1 GLN A 71 -12.163 11.848 -16.900 1.00164.90 O +ATOM 563 NE2 GLN A 71 -12.566 9.723 -17.502 1.00140.42 N +ATOM 564 N GLU A 72 -6.978 10.075 -15.571 1.00102.79 N +ATOM 565 CA GLU A 72 -5.945 11.021 -15.156 1.00109.74 C +ATOM 566 C GLU A 72 -4.560 10.562 -15.601 1.00 99.58 C +ATOM 567 O GLU A 72 -3.692 11.373 -15.924 1.00 94.48 O +ATOM 568 CB GLU A 72 -5.962 11.234 -13.641 1.00130.22 C +ATOM 569 CG GLU A 72 -7.133 12.068 -13.148 1.00148.96 C +ATOM 570 CD GLU A 72 -7.415 11.865 -11.674 1.00162.03 C +ATOM 571 OE1 GLU A 72 -7.112 10.772 -11.151 1.00156.00 O +ATOM 572 OE2 GLU A 72 -7.940 12.803 -11.037 1.00173.72 O1- +ATOM 573 N PHE A 73 -4.371 9.247 -15.608 1.00101.83 N +ATOM 574 CA PHE A 73 -3.134 8.625 -16.069 1.00 95.69 C +ATOM 575 C PHE A 73 -2.887 8.823 -17.561 1.00 85.34 C +ATOM 576 O PHE A 73 -1.744 9.019 -17.974 1.00 77.78 O +ATOM 577 CB PHE A 73 -3.166 7.130 -15.728 1.00 92.54 C +ATOM 578 CG PHE A 73 -2.047 6.333 -16.335 1.00 76.44 C +ATOM 579 CD1 PHE A 73 -0.759 6.431 -15.837 1.00 71.82 C +ATOM 580 CD2 PHE A 73 -2.290 5.461 -17.384 1.00 84.48 C +ATOM 581 CE1 PHE A 73 0.270 5.690 -16.386 1.00 70.63 C +ATOM 582 CE2 PHE A 73 -1.265 4.717 -17.937 1.00 79.37 C +ATOM 583 CZ PHE A 73 0.017 4.830 -17.436 1.00 72.86 C +ATOM 584 N MET A 74 -3.941 8.773 -18.369 1.00 74.15 N +ATOM 585 CA MET A 74 -3.783 9.018 -19.799 1.00 70.88 C +ATOM 586 C MET A 74 -3.322 10.444 -20.064 1.00 68.78 C +ATOM 587 O MET A 74 -2.520 10.685 -20.966 1.00 66.06 O +ATOM 588 CB MET A 74 -5.085 8.743 -20.552 1.00 67.09 C +ATOM 589 CG MET A 74 -5.367 7.272 -20.773 1.00 80.55 C +ATOM 590 SD MET A 74 -3.965 6.439 -21.544 1.00 79.76 S +ATOM 591 CE MET A 74 -3.780 7.384 -23.054 1.00 58.79 C +ATOM 592 N ALA A 75 -3.836 11.388 -19.281 1.00 74.09 N +ATOM 593 CA ALA A 75 -3.378 12.768 -19.364 1.00 75.06 C +ATOM 594 C ALA A 75 -1.886 12.848 -19.072 1.00 75.66 C +ATOM 595 O ALA A 75 -1.146 13.545 -19.766 1.00 73.87 O +ATOM 596 CB ALA A 75 -4.159 13.649 -18.403 1.00 86.14 C +ATOM 597 N PHE A 76 -1.455 12.139 -18.032 1.00 84.19 N +ATOM 598 CA PHE A 76 -0.043 12.079 -17.675 1.00 71.51 C +ATOM 599 C PHE A 76 0.814 11.508 -18.802 1.00 70.76 C +ATOM 600 O PHE A 76 1.833 12.092 -19.174 1.00 60.17 O +ATOM 601 CB PHE A 76 0.132 11.241 -16.403 1.00 80.91 C +ATOM 602 CG PHE A 76 1.565 10.989 -16.025 1.00 87.63 C +ATOM 603 CD1 PHE A 76 2.400 12.037 -15.671 1.00 90.35 C +ATOM 604 CD2 PHE A 76 2.074 9.700 -16.012 1.00 79.30 C +ATOM 605 CE1 PHE A 76 3.718 11.803 -15.318 1.00 70.39 C +ATOM 606 CE2 PHE A 76 3.391 9.461 -15.660 1.00 68.89 C +ATOM 607 CZ PHE A 76 4.214 10.514 -15.313 1.00 60.62 C +ATOM 608 N VAL A 77 0.398 10.362 -19.336 1.00 80.93 N +ATOM 609 CA VAL A 77 1.070 9.748 -20.479 1.00 74.30 C +ATOM 610 C VAL A 77 1.144 10.677 -21.691 1.00 72.18 C +ATOM 611 O VAL A 77 2.187 10.790 -22.338 1.00 65.01 O +ATOM 612 CB VAL A 77 0.369 8.436 -20.887 1.00 76.87 C +ATOM 613 CG1 VAL A 77 0.914 7.921 -22.210 1.00 62.71 C +ATOM 614 CG2 VAL A 77 0.538 7.392 -19.796 1.00 65.81 C +ATOM 615 N ALA A 78 0.029 11.347 -21.980 1.00 68.99 N +ATOM 616 CA ALA A 78 -0.043 12.333 -23.057 1.00 59.66 C +ATOM 617 C ALA A 78 0.985 13.434 -22.858 1.00 71.08 C +ATOM 618 O ALA A 78 1.670 13.852 -23.791 1.00 71.58 O +ATOM 619 CB ALA A 78 -1.441 12.921 -23.146 1.00 65.06 C +ATOM 620 N MET A 79 1.068 13.896 -21.617 1.00 73.07 N +ATOM 621 CA MET A 79 1.921 15.008 -21.230 1.00 64.99 C +ATOM 622 C MET A 79 3.392 14.643 -21.401 1.00 72.00 C +ATOM 623 O MET A 79 4.158 15.377 -22.024 1.00 77.28 O +ATOM 624 CB MET A 79 1.616 15.419 -19.789 1.00 87.75 C +ATOM 625 CG MET A 79 2.148 16.781 -19.386 1.00 97.52 C +ATOM 626 SD MET A 79 1.916 17.088 -17.624 1.00103.94 S +ATOM 627 CE MET A 79 0.353 16.259 -17.333 1.00 88.31 C +ATOM 628 N VAL A 80 3.771 13.500 -20.838 1.00 66.05 N +ATOM 629 CA VAL A 80 5.137 12.991 -20.923 1.00 60.87 C +ATOM 630 C VAL A 80 5.584 12.740 -22.366 1.00 63.67 C +ATOM 631 O VAL A 80 6.688 13.125 -22.757 1.00 60.90 O +ATOM 632 CB VAL A 80 5.284 11.683 -20.117 1.00 70.85 C +ATOM 633 CG1 VAL A 80 6.629 11.029 -20.392 1.00 79.45 C +ATOM 634 CG2 VAL A 80 5.121 11.958 -18.631 1.00 80.65 C +ATOM 635 N THR A 81 4.717 12.113 -23.156 1.00 69.47 N +ATOM 636 CA THR A 81 5.024 11.772 -24.545 1.00 51.67 C +ATOM 637 C THR A 81 5.274 13.017 -25.400 1.00 54.65 C +ATOM 638 O THR A 81 6.215 13.054 -26.195 1.00 54.20 O +ATOM 639 CB THR A 81 3.893 10.943 -25.180 1.00 39.88 C +ATOM 640 OG1 THR A 81 3.595 9.819 -24.343 1.00 53.36 O +ATOM 641 CG2 THR A 81 4.303 10.444 -26.553 1.00 41.68 C +ATOM 642 N THR A 82 4.424 14.025 -25.232 1.00 61.94 N +ATOM 643 CA THR A 82 4.537 15.289 -25.960 1.00 67.07 C +ATOM 644 C THR A 82 5.908 15.926 -25.734 1.00 68.43 C +ATOM 645 O THR A 82 6.556 16.390 -26.674 1.00 86.40 O +ATOM 646 CB THR A 82 3.435 16.280 -25.540 1.00 62.90 C +ATOM 647 OG1 THR A 82 2.164 15.807 -26.002 1.00 60.95 O +ATOM 648 CG2 THR A 82 3.699 17.659 -26.125 1.00 77.67 C +ATOM 649 N ALA A 83 6.340 15.932 -24.478 1.00 69.86 N +ATOM 650 CA ALA A 83 7.631 16.486 -24.080 1.00 78.84 C +ATOM 651 C ALA A 83 8.781 15.773 -24.791 1.00 75.93 C +ATOM 652 O ALA A 83 9.735 16.410 -25.239 1.00 92.28 O +ATOM 653 CB ALA A 83 7.804 16.393 -22.574 1.00 93.87 C +ATOM 654 N CYS A 84 8.677 14.453 -24.895 1.00 68.84 N +ATOM 655 CA CYS A 84 9.682 13.646 -25.582 1.00 75.05 C +ATOM 656 C CYS A 84 9.718 13.948 -27.079 1.00 82.09 C +ATOM 657 O CYS A 84 10.778 13.904 -27.697 1.00 85.57 O +ATOM 658 CB CYS A 84 9.415 12.157 -25.357 1.00 76.24 C +ATOM 659 SG CYS A 84 9.439 11.643 -23.624 1.00 97.83 S +ATOM 660 N HIS A 85 8.564 14.287 -27.646 1.00 77.04 N +ATOM 661 CA HIS A 85 8.458 14.622 -29.064 1.00 69.37 C +ATOM 662 C HIS A 85 9.229 15.920 -29.309 1.00 76.83 C +ATOM 663 O HIS A 85 10.039 16.014 -30.232 1.00 91.63 O +ATOM 664 CB HIS A 85 6.990 14.755 -29.478 1.00 64.98 C +ATOM 665 CG HIS A 85 6.795 15.135 -30.913 1.00 64.89 C +ATOM 666 ND1 HIS A 85 6.492 16.419 -31.309 1.00 74.48 N +ATOM 667 CD2 HIS A 85 6.847 14.394 -32.045 1.00 55.67 C +ATOM 668 CE1 HIS A 85 6.373 16.456 -32.624 1.00 75.58 C +ATOM 669 NE2 HIS A 85 6.584 15.240 -33.095 1.00 67.04 N +ATOM 670 N GLU A 86 8.957 16.913 -28.471 1.00 67.28 N +ATOM 671 CA GLU A 86 9.557 18.245 -28.542 1.00 88.27 C +ATOM 672 C GLU A 86 11.088 18.188 -28.435 1.00 98.69 C +ATOM 673 O GLU A 86 11.801 18.984 -29.046 1.00101.27 O +ATOM 674 CB GLU A 86 8.987 19.144 -27.443 1.00 75.80 C +ATOM 675 N PHE A 87 11.571 17.229 -27.652 1.00 95.64 N +ATOM 676 CA PHE A 87 12.997 16.969 -27.431 1.00 95.64 C +ATOM 677 C PHE A 87 13.586 15.941 -28.408 1.00 91.42 C +ATOM 678 O PHE A 87 14.490 15.185 -28.066 1.00101.67 O +ATOM 679 CB PHE A 87 13.264 16.527 -25.989 1.00102.33 C +ATOM 680 CG PHE A 87 14.724 16.551 -25.625 1.00126.97 C +ATOM 681 CD1 PHE A 87 15.463 17.712 -25.784 1.00132.17 C +ATOM 682 CD2 PHE A 87 15.363 15.412 -25.165 1.00110.56 C +ATOM 683 CE1 PHE A 87 16.805 17.743 -25.474 1.00133.75 C +ATOM 684 CE2 PHE A 87 16.708 15.439 -24.853 1.00120.08 C +ATOM 685 CZ PHE A 87 17.428 16.606 -25.012 1.00131.61 C +ATOM 686 N PHE A 88 13.093 15.960 -29.641 1.00 89.52 N +ATOM 687 CA PHE A 88 13.569 15.071 -30.699 1.00 87.79 C +ATOM 688 C PHE A 88 13.587 15.868 -31.995 1.00 94.37 C +ATOM 689 O PHE A 88 14.168 15.443 -32.992 1.00107.24 O +ATOM 690 CB PHE A 88 12.663 13.843 -30.869 1.00 95.64 C +ATOM 691 CG PHE A 88 12.901 12.745 -29.867 1.00 96.07 C +ATOM 692 CD1 PHE A 88 14.135 12.578 -29.265 1.00 97.86 C +ATOM 693 CD2 PHE A 88 11.883 11.860 -29.549 1.00 86.57 C +ATOM 694 CE1 PHE A 88 14.343 11.565 -28.346 1.00 95.44 C +ATOM 695 CE2 PHE A 88 12.085 10.846 -28.633 1.00 82.48 C +ATOM 696 CZ PHE A 88 13.316 10.697 -28.032 1.00 86.00 C +ATOM 697 N GLU A 89 12.946 17.030 -31.969 1.00100.49 N +ATOM 698 CA GLU A 89 12.890 17.908 -33.130 1.00103.69 C +ATOM 699 C GLU A 89 13.312 19.307 -32.695 1.00112.66 C +ATOM 700 O GLU A 89 12.923 20.309 -33.297 1.00124.50 O +ATOM 701 CB GLU A 89 11.501 17.912 -33.764 1.00101.89 C +ATOM 702 CG GLU A 89 11.258 16.710 -34.659 1.00 99.99 C +ATOM 703 CD GLU A 89 9.911 16.064 -34.431 1.00 89.23 C +ATOM 704 OE1 GLU A 89 8.919 16.798 -34.245 1.00 83.28 O +ATOM 705 OE2 GLU A 89 9.847 14.816 -34.435 1.00 86.36 O1- +ATOM 706 N HIS A 90 14.122 19.354 -31.640 1.00113.04 N +ATOM 707 CA HIS A 90 14.693 20.600 -31.142 1.00116.99 C +ATOM 708 C HIS A 90 16.075 20.361 -30.539 1.00103.68 C +ATOM 709 O HIS A 90 16.358 19.284 -30.012 1.00100.33 O +ATOM 710 CB HIS A 90 13.771 21.243 -30.105 1.00 91.17 C +TER 711 HIS A 90 +ATOM 712 N SER B -2 17.351 -2.518 -16.490 1.00115.47 N +ATOM 713 CA SER B -2 17.927 -1.533 -17.396 1.00131.99 C +ATOM 714 C SER B -2 17.798 -1.978 -18.851 1.00131.40 C +ATOM 715 O SER B -2 18.747 -2.486 -19.449 1.00127.69 O +ATOM 716 CB SER B -2 19.392 -1.275 -17.046 1.00126.09 C +ATOM 717 N HIS B -1 16.598 -1.790 -19.389 1.00135.18 N +ATOM 718 CA HIS B -1 16.263 -2.012 -20.794 1.00131.84 C +ATOM 719 C HIS B -1 14.839 -1.492 -20.903 1.00132.30 C +ATOM 720 O HIS B -1 13.929 -2.057 -20.292 1.00139.00 O +ATOM 721 CB HIS B -1 16.377 -3.488 -21.185 1.00136.69 C +ATOM 722 CG HIS B -1 16.312 -3.735 -22.661 1.00130.46 C +ATOM 723 ND1 HIS B -1 16.051 -2.739 -23.576 1.00130.33 N +ATOM 724 CD2 HIS B -1 16.474 -4.872 -23.379 1.00133.02 C +ATOM 725 CE1 HIS B -1 16.054 -3.251 -24.794 1.00137.53 C +ATOM 726 NE2 HIS B -1 16.308 -4.544 -24.702 1.00139.77 N +ATOM 727 N MET B 0 14.676 -0.404 -21.658 1.00122.52 N +ATOM 728 CA MET B 0 13.389 0.143 -22.111 1.00110.65 C +ATOM 729 C MET B 0 12.147 -0.711 -21.862 1.00105.86 C +ATOM 730 O MET B 0 12.058 -1.868 -22.288 1.00103.23 O +ATOM 731 CB MET B 0 13.481 0.435 -23.613 1.00102.09 C +ATOM 732 CG MET B 0 12.823 1.732 -24.065 1.00102.36 C +ATOM 733 SD MET B 0 14.001 3.086 -24.258 1.00135.41 S +ATOM 734 CE MET B 0 13.018 4.262 -25.187 1.00100.14 C +ATOM 735 N SER B 1 11.180 -0.103 -21.183 1.00 93.78 N +ATOM 736 CA SER B 1 9.941 -0.780 -20.817 1.00 84.94 C +ATOM 737 C SER B 1 8.936 -0.865 -21.956 1.00 89.63 C +ATOM 738 O SER B 1 9.078 -0.194 -22.976 1.00 94.96 O +ATOM 739 CB SER B 1 9.295 -0.088 -19.616 1.00 79.66 C +ATOM 740 OG SER B 1 8.910 1.235 -19.928 1.00 79.64 O +ATOM 741 N GLU B 2 7.912 -1.683 -21.754 1.00 87.95 N +ATOM 742 CA GLU B 2 6.782 -1.756 -22.662 1.00 84.97 C +ATOM 743 C GLU B 2 6.105 -0.388 -22.762 1.00 73.75 C +ATOM 744 O GLU B 2 5.705 0.046 -23.843 1.00 80.14 O +ATOM 745 CB GLU B 2 5.782 -2.827 -22.194 1.00 97.52 C +ATOM 746 CG GLU B 2 6.324 -4.249 -22.165 1.00 92.52 C +ATOM 747 CD GLU B 2 6.343 -4.862 -23.545 1.00 92.81 C +ATOM 748 OE1 GLU B 2 5.624 -4.342 -24.416 1.00 88.23 O +ATOM 749 OE2 GLU B 2 7.039 -5.869 -23.766 1.00111.92 O1- +ATOM 750 N LEU B 3 5.951 0.261 -21.610 1.00 69.96 N +ATOM 751 CA LEU B 3 5.402 1.613 -21.525 1.00 61.10 C +ATOM 752 C LEU B 3 6.212 2.583 -22.377 1.00 79.88 C +ATOM 753 O LEU B 3 5.648 3.383 -23.123 1.00 85.88 O +ATOM 754 CB LEU B 3 5.364 2.084 -20.071 1.00 65.72 C +ATOM 755 CG LEU B 3 4.839 3.493 -19.783 1.00 73.77 C +ATOM 756 CD1 LEU B 3 3.538 3.760 -20.528 1.00 57.67 C +ATOM 757 CD2 LEU B 3 4.638 3.676 -18.290 1.00 70.29 C +ATOM 758 N GLU B 4 7.534 2.518 -22.251 1.00 83.15 N +ATOM 759 CA GLU B 4 8.395 3.467 -22.938 1.00 78.51 C +ATOM 760 C GLU B 4 8.373 3.200 -24.436 1.00 80.80 C +ATOM 761 O GLU B 4 8.497 4.125 -25.232 1.00 75.09 O +ATOM 762 CB GLU B 4 9.829 3.408 -22.405 1.00 95.20 C +ATOM 763 CG GLU B 4 10.003 4.015 -21.019 1.00 99.21 C +ATOM 764 CD GLU B 4 11.363 3.721 -20.406 1.00103.19 C +ATOM 765 OE1 GLU B 4 11.878 2.598 -20.591 1.00104.48 O +ATOM 766 OE2 GLU B 4 11.917 4.617 -19.733 1.00100.36 O1- +ATOM 767 N LYS B 5 8.200 1.938 -24.819 1.00 75.77 N +ATOM 768 CA LYS B 5 8.124 1.586 -26.234 1.00 71.74 C +ATOM 769 C LYS B 5 6.742 1.906 -26.786 1.00 61.46 C +ATOM 770 O LYS B 5 6.579 2.118 -27.986 1.00 62.27 O +ATOM 771 CB LYS B 5 8.443 0.103 -26.461 1.00 82.68 C +ATOM 772 CG LYS B 5 9.818 -0.338 -25.986 1.00 75.55 C +ATOM 773 CD LYS B 5 10.201 -1.697 -26.564 1.00 76.51 C +ATOM 774 CE LYS B 5 10.421 -2.740 -25.477 1.00 95.26 C +ATOM 775 NZ LYS B 5 9.179 -3.488 -25.136 1.00 75.16 N1+ +ATOM 776 N ALA B 6 5.749 1.940 -25.902 1.00 70.11 N +ATOM 777 CA ALA B 6 4.409 2.373 -26.278 1.00 59.85 C +ATOM 778 C ALA B 6 4.381 3.844 -26.682 1.00 62.06 C +ATOM 779 O ALA B 6 3.835 4.194 -27.728 1.00 71.07 O +ATOM 780 CB ALA B 6 3.435 2.122 -25.136 1.00 54.47 C +ATOM 781 N MET B 7 4.970 4.697 -25.849 1.00 53.75 N +ATOM 782 CA MET B 7 5.033 6.130 -26.121 1.00 59.46 C +ATOM 783 C MET B 7 5.725 6.426 -27.452 1.00 53.41 C +ATOM 784 O MET B 7 5.237 7.225 -28.253 1.00 62.29 O +ATOM 785 CB MET B 7 5.752 6.854 -24.982 1.00 73.70 C +ATOM 786 CG MET B 7 4.970 6.887 -23.679 1.00 55.94 C +ATOM 787 SD MET B 7 5.914 7.617 -22.330 1.00 80.66 S +ATOM 788 CE MET B 7 4.617 7.934 -21.135 1.00 95.75 C +ATOM 789 N VAL B 8 6.866 5.780 -27.669 1.00 57.34 N +ATOM 790 CA VAL B 8 7.619 5.896 -28.915 1.00 51.43 C +ATOM 791 C VAL B 8 6.773 5.509 -30.126 1.00 57.85 C +ATOM 792 O VAL B 8 6.840 6.153 -31.174 1.00 74.07 O +ATOM 793 CB VAL B 8 8.896 5.032 -28.886 1.00 61.84 C +ATOM 794 CG1 VAL B 8 9.660 5.163 -30.191 1.00 76.74 C +ATOM 795 CG2 VAL B 8 9.776 5.432 -27.715 1.00 66.60 C +ATOM 796 N ALA B 9 5.961 4.469 -29.969 1.00 51.55 N +ATOM 797 CA ALA B 9 5.158 3.952 -31.070 1.00 40.67 C +ATOM 798 C ALA B 9 4.102 4.969 -31.478 1.00 58.60 C +ATOM 799 O ALA B 9 3.748 5.067 -32.653 1.00 63.57 O +ATOM 800 CB ALA B 9 4.509 2.635 -30.685 1.00 44.43 C +ATOM 801 N LEU B 10 3.598 5.719 -30.501 1.00 61.52 N +ATOM 802 CA LEU B 10 2.626 6.774 -30.765 1.00 45.76 C +ATOM 803 C LEU B 10 3.267 7.837 -31.651 1.00 51.49 C +ATOM 804 O LEU B 10 2.651 8.333 -32.594 1.00 52.26 O +ATOM 805 CB LEU B 10 2.123 7.393 -29.461 1.00 39.72 C +ATOM 806 CG LEU B 10 1.505 6.419 -28.456 1.00 45.52 C +ATOM 807 CD1 LEU B 10 0.885 7.167 -27.290 1.00 56.78 C +ATOM 808 CD2 LEU B 10 0.481 5.517 -29.125 1.00 37.09 C +ATOM 809 N ILE B 11 4.506 8.190 -31.326 1.00 46.13 N +ATOM 810 CA ILE B 11 5.281 9.135 -32.121 1.00 51.18 C +ATOM 811 C ILE B 11 5.525 8.612 -33.537 1.00 56.39 C +ATOM 812 O ILE B 11 5.406 9.359 -34.509 1.00 64.39 O +ATOM 813 CB ILE B 11 6.634 9.453 -31.455 1.00 58.98 C +ATOM 814 CG1 ILE B 11 6.407 10.129 -30.102 1.00 53.22 C +ATOM 815 CG2 ILE B 11 7.474 10.353 -32.345 1.00 60.75 C +ATOM 816 CD1 ILE B 11 7.634 10.168 -29.224 1.00 50.18 C +ATOM 817 N ASP B 12 5.848 7.327 -33.654 1.00 57.02 N +ATOM 818 CA ASP B 12 6.190 6.758 -34.954 1.00 57.31 C +ATOM 819 C ASP B 12 4.983 6.696 -35.880 1.00 54.82 C +ATOM 820 O ASP B 12 5.085 7.050 -37.052 1.00 56.63 O +ATOM 821 CB ASP B 12 6.773 5.348 -34.798 1.00 58.79 C +ATOM 822 CG ASP B 12 8.122 5.339 -34.106 1.00 78.03 C +ATOM 823 OD1 ASP B 12 9.106 5.823 -34.703 1.00 88.93 O +ATOM 824 OD2 ASP B 12 8.202 4.824 -32.971 1.00 86.74 O1- +ATOM 825 N VAL B 13 3.837 6.282 -35.348 1.00 54.49 N +ATOM 826 CA VAL B 13 2.631 6.154 -36.161 1.00 39.94 C +ATOM 827 C VAL B 13 2.150 7.523 -36.640 1.00 50.14 C +ATOM 828 O VAL B 13 1.580 7.642 -37.725 1.00 66.64 O +ATOM 829 CB VAL B 13 1.495 5.419 -35.402 1.00 45.14 C +ATOM 830 CG1 VAL B 13 0.914 6.277 -34.290 1.00 58.22 C +ATOM 831 CG2 VAL B 13 0.407 4.978 -36.375 1.00 35.64 C +ATOM 832 N PHE B 14 2.380 8.554 -35.832 1.00 48.56 N +ATOM 833 CA PHE B 14 2.001 9.906 -36.213 1.00 41.48 C +ATOM 834 C PHE B 14 2.842 10.343 -37.403 1.00 50.11 C +ATOM 835 O PHE B 14 2.314 10.801 -38.414 1.00 58.22 O +ATOM 836 CB PHE B 14 2.183 10.878 -35.044 1.00 55.94 C +ATOM 837 CG PHE B 14 1.855 12.307 -35.383 1.00 55.85 C +ATOM 838 CD1 PHE B 14 0.537 12.733 -35.444 1.00 47.05 C +ATOM 839 CD2 PHE B 14 2.862 13.224 -35.639 1.00 47.30 C +ATOM 840 CE1 PHE B 14 0.230 14.047 -35.753 1.00 39.40 C +ATOM 841 CE2 PHE B 14 2.560 14.539 -35.949 1.00 55.08 C +ATOM 842 CZ PHE B 14 1.242 14.950 -36.006 1.00 47.26 C +ATOM 843 N HIS B 15 4.155 10.181 -37.278 1.00 51.14 N +ATOM 844 CA HIS B 15 5.085 10.578 -38.327 1.00 38.55 C +ATOM 845 C HIS B 15 4.956 9.700 -39.571 1.00 40.33 C +ATOM 846 O HIS B 15 5.207 10.157 -40.687 1.00 49.25 O +ATOM 847 CB HIS B 15 6.521 10.541 -37.803 1.00 50.23 C +ATOM 848 CG HIS B 15 6.859 11.675 -36.886 1.00 63.78 C +ATOM 849 ND1 HIS B 15 6.910 12.986 -37.311 1.00 71.80 N +ATOM 850 CD2 HIS B 15 7.167 11.696 -35.568 1.00 63.03 C +ATOM 851 CE1 HIS B 15 7.232 13.764 -36.294 1.00 71.56 C +ATOM 852 NE2 HIS B 15 7.394 13.006 -35.225 1.00 81.84 N +ATOM 853 N GLN B 16 4.577 8.439 -39.376 1.00 43.28 N +ATOM 854 CA GLN B 16 4.330 7.539 -40.499 1.00 49.10 C +ATOM 855 C GLN B 16 3.245 8.073 -41.425 1.00 44.25 C +ATOM 856 O GLN B 16 3.274 7.840 -42.633 1.00 69.56 O +ATOM 857 CB GLN B 16 3.915 6.148 -40.001 1.00 54.59 C +ATOM 858 CG GLN B 16 5.045 5.244 -39.533 1.00 65.90 C +ATOM 859 CD GLN B 16 4.540 3.897 -39.034 1.00 81.15 C +ATOM 860 OE1 GLN B 16 3.334 3.684 -38.899 1.00 61.02 O +ATOM 861 NE2 GLN B 16 5.464 2.986 -38.748 1.00 81.95 N +ATOM 862 N TYR B 17 2.285 8.787 -40.847 1.00 41.80 N +ATOM 863 CA TYR B 17 1.153 9.295 -41.609 1.00 43.40 C +ATOM 864 C TYR B 17 1.171 10.806 -41.842 1.00 43.90 C +ATOM 865 O TYR B 17 0.707 11.282 -42.875 1.00 53.28 O +ATOM 866 CB TYR B 17 -0.145 8.878 -40.917 1.00 49.17 C +ATOM 867 CG TYR B 17 -0.486 7.429 -41.181 1.00 51.56 C +ATOM 868 CD1 TYR B 17 -0.015 6.424 -40.345 1.00 39.31 C +ATOM 869 CD2 TYR B 17 -1.245 7.062 -42.284 1.00 57.45 C +ATOM 870 CE1 TYR B 17 -0.309 5.098 -40.587 1.00 38.82 C +ATOM 871 CE2 TYR B 17 -1.544 5.736 -42.536 1.00 53.41 C +ATOM 872 CZ TYR B 17 -1.073 4.759 -41.683 1.00 41.98 C +ATOM 873 OH TYR B 17 -1.364 3.439 -41.928 1.00 49.91 O +ATOM 874 N SER B 18 1.703 11.561 -40.886 1.00 43.05 N +ATOM 875 CA SER B 18 1.773 13.014 -41.029 1.00 46.45 C +ATOM 876 C SER B 18 2.790 13.483 -42.066 1.00 44.89 C +ATOM 877 O SER B 18 2.676 14.593 -42.591 1.00 55.66 O +ATOM 878 CB SER B 18 2.092 13.655 -39.676 1.00 34.25 C +ATOM 879 OG SER B 18 3.427 13.391 -39.286 1.00 43.84 O +ATOM 880 N GLY B 19 3.761 12.632 -42.379 1.00 38.99 N +ATOM 881 CA GLY B 19 4.822 12.993 -43.303 1.00 40.92 C +ATOM 882 C GLY B 19 4.434 12.847 -44.762 1.00 36.47 C +ATOM 883 O GLY B 19 5.218 13.165 -45.656 1.00 52.51 O +ATOM 884 N ARG B 20 3.223 12.354 -44.998 1.00 52.07 N +ATOM 885 CA ARG B 20 2.788 11.962 -46.335 1.00 47.27 C +ATOM 886 C ARG B 20 2.485 13.158 -47.237 1.00 57.42 C +ATOM 887 O ARG B 20 3.111 13.329 -48.283 1.00 65.78 O +ATOM 888 CB ARG B 20 1.555 11.059 -46.243 1.00 38.44 C +ATOM 889 CG ARG B 20 1.790 9.796 -45.434 1.00 56.12 C +ATOM 890 CD ARG B 20 0.735 8.738 -45.704 1.00 62.54 C +ATOM 891 NE ARG B 20 1.123 7.442 -45.152 1.00 62.07 N +ATOM 892 CZ ARG B 20 0.438 6.317 -45.324 1.00 70.15 C +ATOM 893 NH1 ARG B 20 -0.679 6.320 -46.039 1.00 82.26 N1+ +ATOM 894 NH2 ARG B 20 0.871 5.186 -44.783 1.00 67.61 N +ATOM 895 N GLU B 21 1.510 13.969 -46.838 1.00 51.81 N +ATOM 896 CA GLU B 21 1.093 15.121 -47.633 1.00 52.50 C +ATOM 897 C GLU B 21 1.174 16.444 -46.873 1.00 48.58 C +ATOM 898 O GLU B 21 0.851 16.516 -45.687 1.00 50.64 O +ATOM 899 CB GLU B 21 -0.327 14.906 -48.154 1.00 65.27 C +ATOM 900 CG GLU B 21 -0.422 13.811 -49.201 1.00 66.13 C +ATOM 901 CD GLU B 21 -1.633 12.923 -49.009 1.00 89.99 C +ATOM 902 OE1 GLU B 21 -2.546 13.315 -48.253 1.00 97.51 O +ATOM 903 OE2 GLU B 21 -1.666 11.828 -49.610 1.00 90.81 O1- +ATOM 904 N GLY B 22 1.603 17.487 -47.580 1.00 57.42 N +ATOM 905 CA GLY B 22 1.656 18.833 -47.037 1.00 40.82 C +ATOM 906 C GLY B 22 2.604 18.937 -45.862 1.00 41.22 C +ATOM 907 O GLY B 22 3.738 18.467 -45.938 1.00 57.37 O +ATOM 908 N ASP B 23 2.151 19.565 -44.782 1.00 49.48 N +ATOM 909 CA ASP B 23 2.984 19.710 -43.597 1.00 48.67 C +ATOM 910 C ASP B 23 3.336 18.317 -43.076 1.00 51.11 C +ATOM 911 O ASP B 23 2.457 17.536 -42.714 1.00 55.96 O +ATOM 912 CB ASP B 23 2.262 20.542 -42.529 1.00 54.98 C +ATOM 913 CG ASP B 23 3.160 20.920 -41.358 1.00 50.63 C +ATOM 914 OD1 ASP B 23 4.232 20.303 -41.179 1.00 57.30 O +ATOM 915 OD2 ASP B 23 2.790 21.852 -40.614 1.00 57.02 O1- +ATOM 916 N LYS B 24 4.630 18.017 -43.042 1.00 49.18 N +ATOM 917 CA LYS B 24 5.101 16.690 -42.663 1.00 30.76 C +ATOM 918 C LYS B 24 5.016 16.496 -41.151 1.00 43.40 C +ATOM 919 O LYS B 24 5.262 15.402 -40.643 1.00 45.34 O +ATOM 920 CB LYS B 24 6.523 16.430 -43.180 1.00 31.32 C +ATOM 921 CG LYS B 24 7.645 17.226 -42.545 1.00 49.72 C +ATOM 922 CD LYS B 24 8.979 16.725 -43.100 1.00 41.93 C +ATOM 923 CE LYS B 24 10.177 17.332 -42.388 1.00 50.24 C +ATOM 924 NZ LYS B 24 10.424 18.741 -42.799 1.00 72.79 N1+ +ATOM 925 N HIS B 25 4.671 17.564 -40.437 1.00 47.78 N +ATOM 926 CA HIS B 25 4.632 17.526 -38.981 1.00 43.93 C +ATOM 927 C HIS B 25 3.196 17.584 -38.454 1.00 43.55 C +ATOM 928 O HIS B 25 2.974 17.651 -37.245 1.00 55.73 O +ATOM 929 CB HIS B 25 5.432 18.699 -38.409 1.00 58.97 C +ATOM 930 CG HIS B 25 6.903 18.620 -38.676 1.00 71.22 C +ATOM 931 ND1 HIS B 25 7.628 17.456 -38.531 1.00 86.54 N +ATOM 932 CD2 HIS B 25 7.783 19.561 -39.092 1.00 62.82 C +ATOM 933 CE1 HIS B 25 8.892 17.686 -38.839 1.00 66.21 C +ATOM 934 NE2 HIS B 25 9.012 18.956 -39.183 1.00 74.29 N +ATOM 935 N LYS B 26 2.227 17.557 -39.365 1.00 50.45 N +ATOM 936 CA LYS B 26 0.806 17.577 -39.008 1.00 42.35 C +ATOM 937 C LYS B 26 -0.012 16.623 -39.877 1.00 57.48 C +ATOM 938 O LYS B 26 0.394 16.283 -40.989 1.00 44.73 O +ATOM 939 CB LYS B 26 0.232 18.993 -39.115 1.00 47.43 C +ATOM 940 CG LYS B 26 0.786 19.973 -38.096 1.00 56.20 C +ATOM 941 CD LYS B 26 0.243 21.372 -38.323 1.00 51.01 C +ATOM 942 CE LYS B 26 0.897 22.367 -37.382 1.00 65.88 C +ATOM 943 NZ LYS B 26 2.381 22.249 -37.403 1.00 53.90 N1+ +ATOM 944 N LEU B 27 -1.167 16.197 -39.368 1.00 49.34 N +ATOM 945 CA LEU B 27 -2.078 15.369 -40.152 1.00 35.75 C +ATOM 946 C LEU B 27 -3.261 16.151 -40.719 1.00 40.92 C +ATOM 947 O LEU B 27 -4.138 16.589 -39.977 1.00 48.27 O +ATOM 948 CB LEU B 27 -2.622 14.219 -39.298 1.00 54.82 C +ATOM 949 CG LEU B 27 -1.704 13.139 -38.728 1.00 37.81 C +ATOM 950 CD1 LEU B 27 -2.370 12.479 -37.535 1.00 34.11 C +ATOM 951 CD2 LEU B 27 -1.414 12.101 -39.785 1.00 39.25 C +ATOM 952 N LYS B 28 -3.285 16.314 -42.038 1.00 41.73 N +ATOM 953 CA LYS B 28 -4.468 16.808 -42.735 1.00 54.39 C +ATOM 954 C LYS B 28 -5.546 15.729 -42.699 1.00 53.12 C +ATOM 955 O LYS B 28 -5.259 14.587 -42.339 1.00 48.04 O +ATOM 956 CB LYS B 28 -4.132 17.211 -44.171 1.00 44.55 C +ATOM 957 CG LYS B 28 -3.385 16.158 -44.962 1.00 45.10 C +ATOM 958 CD LYS B 28 -2.530 16.801 -46.043 1.00 44.10 C +ATOM 959 CE LYS B 28 -3.370 17.622 -47.004 1.00 56.39 C +ATOM 960 NZ LYS B 28 -2.537 18.291 -48.042 1.00 59.72 N1+ +ATOM 961 N LYS B 29 -6.779 16.084 -43.057 1.00 55.33 N +ATOM 962 CA LYS B 29 -7.886 15.130 -42.993 1.00 50.33 C +ATOM 963 C LYS B 29 -7.604 13.872 -43.808 1.00 49.65 C +ATOM 964 O LYS B 29 -7.960 12.766 -43.402 1.00 53.56 O +ATOM 965 CB LYS B 29 -9.179 15.764 -43.506 1.00 62.80 C +ATOM 966 CG LYS B 29 -9.663 16.991 -42.758 1.00 71.85 C +ATOM 967 CD LYS B 29 -10.999 17.439 -43.335 1.00 65.32 C +ATOM 968 CE LYS B 29 -11.379 18.837 -42.885 1.00 79.39 C +ATOM 969 NZ LYS B 29 -12.628 19.296 -43.557 1.00 80.73 N1+ +ATOM 970 N SER B 30 -6.970 14.059 -44.962 1.00 65.90 N +ATOM 971 CA SER B 30 -6.536 12.956 -45.812 1.00 48.36 C +ATOM 972 C SER B 30 -5.744 11.915 -45.035 1.00 53.83 C +ATOM 973 O SER B 30 -6.035 10.720 -45.084 1.00 48.23 O +ATOM 974 CB SER B 30 -5.696 13.477 -46.978 1.00 57.62 C +ATOM 975 OG SER B 30 -5.048 12.409 -47.646 1.00 63.90 O +ATOM 976 N GLU B 31 -4.731 12.391 -44.319 1.00 53.93 N +ATOM 977 CA GLU B 31 -3.820 11.517 -43.600 1.00 45.97 C +ATOM 978 C GLU B 31 -4.453 10.921 -42.347 1.00 48.55 C +ATOM 979 O GLU B 31 -4.202 9.764 -42.011 1.00 49.91 O +ATOM 980 CB GLU B 31 -2.558 12.292 -43.218 1.00 46.80 C +ATOM 981 CG GLU B 31 -1.703 12.733 -44.396 1.00 45.27 C +ATOM 982 CD GLU B 31 -0.766 13.868 -44.031 1.00 39.26 C +ATOM 983 OE1 GLU B 31 -1.105 14.639 -43.112 1.00 50.94 O +ATOM 984 OE2 GLU B 31 0.311 13.988 -44.653 1.00 54.71 O1- +ATOM 985 N LEU B 32 -5.271 11.713 -41.661 1.00 48.64 N +ATOM 986 CA LEU B 32 -5.997 11.238 -40.488 1.00 41.29 C +ATOM 987 C LEU B 32 -6.900 10.043 -40.794 1.00 43.19 C +ATOM 988 O LEU B 32 -6.912 9.059 -40.052 1.00 44.81 O +ATOM 989 CB LEU B 32 -6.829 12.372 -39.883 1.00 45.72 C +ATOM 990 CG LEU B 32 -7.683 12.006 -38.666 1.00 66.78 C +ATOM 991 CD1 LEU B 32 -6.823 11.375 -37.582 1.00 63.13 C +ATOM 992 CD2 LEU B 32 -8.427 13.223 -38.128 1.00 42.04 C +ATOM 993 N LYS B 33 -7.656 10.139 -41.885 1.00 46.18 N +ATOM 994 CA LYS B 33 -8.565 9.072 -42.301 1.00 43.91 C +ATOM 995 C LYS B 33 -7.869 7.735 -42.524 1.00 48.38 C +ATOM 996 O LYS B 33 -8.322 6.701 -42.035 1.00 58.28 O +ATOM 997 CB LYS B 33 -9.302 9.475 -43.581 1.00 60.62 C +ATOM 998 CG LYS B 33 -10.184 8.377 -44.157 1.00 50.94 C +ATOM 999 CD LYS B 33 -10.802 8.794 -45.480 1.00 45.52 C +ATOM 1000 CE LYS B 33 -11.661 7.680 -46.054 1.00 58.14 C +ATOM 1001 NZ LYS B 33 -12.314 8.067 -47.335 1.00 73.21 N1+ +ATOM 1002 N GLU B 34 -6.764 7.763 -43.261 1.00 43.09 N +ATOM 1003 CA GLU B 34 -6.000 6.554 -43.536 1.00 36.62 C +ATOM 1004 C GLU B 34 -5.433 5.959 -42.250 1.00 45.36 C +ATOM 1005 O GLU B 34 -5.463 4.746 -42.061 1.00 62.44 O +ATOM 1006 CB GLU B 34 -4.894 6.840 -44.551 1.00 46.60 C +ATOM 1007 CG GLU B 34 -5.427 7.410 -45.859 1.00 71.65 C +ATOM 1008 CD GLU B 34 -4.332 7.753 -46.850 1.00108.74 C +ATOM 1009 OE1 GLU B 34 -3.163 7.397 -46.594 1.00107.99 O +ATOM 1010 OE2 GLU B 34 -4.643 8.379 -47.885 1.00117.56 O1- +ATOM 1011 N LEU B 35 -4.906 6.818 -41.380 1.00 49.07 N +ATOM 1012 CA LEU B 35 -4.362 6.385 -40.094 1.00 41.43 C +ATOM 1013 C LEU B 35 -5.411 5.591 -39.322 1.00 40.75 C +ATOM 1014 O LEU B 35 -5.172 4.447 -38.938 1.00 61.92 O +ATOM 1015 CB LEU B 35 -3.888 7.590 -39.273 1.00 40.81 C +ATOM 1016 CG LEU B 35 -3.065 7.350 -38.002 1.00 47.53 C +ATOM 1017 CD1 LEU B 35 -2.130 8.525 -37.750 1.00 52.90 C +ATOM 1018 CD2 LEU B 35 -3.959 7.119 -36.785 1.00 41.12 C +ATOM 1019 N ILE B 36 -6.559 6.218 -39.085 1.00 44.26 N +ATOM 1020 CA ILE B 36 -7.676 5.581 -38.390 1.00 40.89 C +ATOM 1021 C ILE B 36 -8.076 4.273 -39.068 1.00 53.87 C +ATOM 1022 O ILE B 36 -8.240 3.244 -38.412 1.00 56.52 O +ATOM 1023 CB ILE B 36 -8.903 6.512 -38.315 1.00 44.07 C +ATOM 1024 CG1 ILE B 36 -8.599 7.721 -37.427 1.00 43.62 C +ATOM 1025 CG2 ILE B 36 -10.115 5.762 -37.782 1.00 55.90 C +ATOM 1026 CD1 ILE B 36 -9.640 8.815 -37.500 1.00 42.34 C +ATOM 1027 N ASN B 37 -8.229 4.322 -40.388 1.00 59.62 N +ATOM 1028 CA ASN B 37 -8.702 3.173 -41.148 1.00 39.90 C +ATOM 1029 C ASN B 37 -7.670 2.053 -41.225 1.00 44.51 C +ATOM 1030 O ASN B 37 -8.030 0.878 -41.303 1.00 70.91 O +ATOM 1031 CB ASN B 37 -9.092 3.597 -42.567 1.00 43.47 C +ATOM 1032 CG ASN B 37 -10.422 4.322 -42.615 1.00 59.09 C +ATOM 1033 OD1 ASN B 37 -11.197 4.288 -41.659 1.00 64.29 O +ATOM 1034 ND2 ASN B 37 -10.695 4.984 -43.734 1.00 61.06 N +ATOM 1035 N ASN B 38 -6.390 2.410 -41.205 1.00 51.01 N +ATOM 1036 CA ASN B 38 -5.346 1.400 -41.318 1.00 53.99 C +ATOM 1037 C ASN B 38 -4.825 0.916 -39.967 1.00 42.24 C +ATOM 1038 O ASN B 38 -4.446 -0.247 -39.826 1.00 46.41 O +ATOM 1039 CB ASN B 38 -4.176 1.953 -42.133 1.00 50.86 C +ATOM 1040 CG ASN B 38 -4.508 2.113 -43.602 1.00 46.88 C +ATOM 1041 OD1 ASN B 38 -5.457 1.513 -44.109 1.00 53.00 O +ATOM 1042 ND2 ASN B 38 -3.732 2.940 -44.293 1.00 46.01 N +ATOM 1043 N GLU B 39 -4.806 1.803 -38.976 1.00 49.69 N +ATOM 1044 CA GLU B 39 -4.168 1.476 -37.703 1.00 49.51 C +ATOM 1045 C GLU B 39 -5.136 1.337 -36.527 1.00 38.34 C +ATOM 1046 O GLU B 39 -4.766 0.801 -35.487 1.00 59.58 O +ATOM 1047 CB GLU B 39 -3.108 2.531 -37.367 1.00 56.83 C +ATOM 1048 CG GLU B 39 -2.199 2.906 -38.533 1.00 42.22 C +ATOM 1049 CD GLU B 39 -1.326 1.754 -39.011 1.00 48.67 C +ATOM 1050 OE1 GLU B 39 -1.159 0.767 -38.263 1.00 65.66 O +ATOM 1051 OE2 GLU B 39 -0.802 1.838 -40.141 1.00 49.63 O1- +ATOM 1052 N LEU B 40 -6.366 1.817 -36.685 1.00 41.61 N +ATOM 1053 CA LEU B 40 -7.378 1.680 -35.635 1.00 43.17 C +ATOM 1054 C LEU B 40 -8.608 0.890 -36.086 1.00 51.24 C +ATOM 1055 O LEU B 40 -9.720 1.145 -35.625 1.00 60.11 O +ATOM 1056 CB LEU B 40 -7.799 3.060 -35.124 1.00 54.68 C +ATOM 1057 CG LEU B 40 -6.713 3.850 -34.388 1.00 49.28 C +ATOM 1058 CD1 LEU B 40 -7.192 5.254 -34.060 1.00 43.92 C +ATOM 1059 CD2 LEU B 40 -6.287 3.121 -33.121 1.00 44.65 C +ATOM 1060 N SER B 41 -8.402 -0.066 -36.984 1.00 57.78 N +ATOM 1061 CA SER B 41 -9.498 -0.824 -37.587 1.00 56.29 C +ATOM 1062 C SER B 41 -10.166 -1.831 -36.646 1.00 65.37 C +ATOM 1063 O SER B 41 -11.073 -2.556 -37.056 1.00 68.36 O +ATOM 1064 CB SER B 41 -8.999 -1.556 -38.834 1.00 39.01 C +ATOM 1065 OG SER B 41 -8.117 -2.610 -38.487 1.00 53.05 O +ATOM 1066 N HIS B 42 -9.725 -1.877 -35.393 1.00 65.98 N +ATOM 1067 CA HIS B 42 -10.353 -2.748 -34.400 1.00 49.38 C +ATOM 1068 C HIS B 42 -11.026 -1.971 -33.275 1.00 61.75 C +ATOM 1069 O HIS B 42 -11.851 -2.513 -32.539 1.00 62.00 O +ATOM 1070 CB HIS B 42 -9.314 -3.700 -33.808 1.00 50.07 C +ATOM 1071 CG HIS B 42 -8.731 -4.650 -34.805 1.00 48.51 C +ATOM 1072 ND1 HIS B 42 -7.529 -4.418 -35.437 1.00 62.86 N +ATOM 1073 CD2 HIS B 42 -9.191 -5.827 -35.293 1.00 55.61 C +ATOM 1074 CE1 HIS B 42 -7.268 -5.414 -36.263 1.00 60.88 C +ATOM 1075 NE2 HIS B 42 -8.261 -6.282 -36.195 1.00 61.59 N +ATOM 1076 N PHE B 43 -10.669 -0.700 -33.148 1.00 60.71 N +ATOM 1077 CA PHE B 43 -11.191 0.148 -32.084 1.00 51.41 C +ATOM 1078 C PHE B 43 -12.240 1.129 -32.603 1.00 59.03 C +ATOM 1079 O PHE B 43 -13.221 1.415 -31.919 1.00 73.66 O +ATOM 1080 CB PHE B 43 -10.049 0.896 -31.391 1.00 56.21 C +ATOM 1081 CG PHE B 43 -9.134 0.004 -30.593 1.00 55.15 C +ATOM 1082 CD1 PHE B 43 -9.461 -1.324 -30.363 1.00 59.92 C +ATOM 1083 CD2 PHE B 43 -7.947 0.493 -30.075 1.00 55.47 C +ATOM 1084 CE1 PHE B 43 -8.624 -2.146 -29.632 1.00 62.11 C +ATOM 1085 CE2 PHE B 43 -7.104 -0.325 -29.342 1.00 53.41 C +ATOM 1086 CZ PHE B 43 -7.443 -1.645 -29.121 1.00 55.35 C +ATOM 1087 N LEU B 44 -12.036 1.635 -33.815 1.00 58.67 N +ATOM 1088 CA LEU B 44 -12.941 2.623 -34.395 1.00 66.98 C +ATOM 1089 C LEU B 44 -13.581 2.110 -35.682 1.00 73.84 C +ATOM 1090 O LEU B 44 -12.940 1.407 -36.463 1.00 70.25 O +ATOM 1091 CB LEU B 44 -12.193 3.925 -34.684 1.00 58.84 C +ATOM 1092 CG LEU B 44 -11.535 4.647 -33.509 1.00 58.69 C +ATOM 1093 CD1 LEU B 44 -10.829 5.895 -34.005 1.00 52.38 C +ATOM 1094 CD2 LEU B 44 -12.557 4.993 -32.439 1.00 52.86 C +ATOM 1095 N GLU B 45 -14.845 2.467 -35.898 1.00 66.49 N +ATOM 1096 CA GLU B 45 -15.548 2.076 -37.116 1.00 61.92 C +ATOM 1097 C GLU B 45 -14.900 2.728 -38.326 1.00 66.76 C +ATOM 1098 O GLU B 45 -14.524 3.899 -38.276 1.00 69.32 O +ATOM 1099 CB GLU B 45 -17.024 2.475 -37.056 1.00 80.75 C +ATOM 1100 CG GLU B 45 -17.867 1.698 -36.065 1.00 81.81 C +ATOM 1101 CD GLU B 45 -19.293 2.211 -36.006 1.00 97.21 C +ATOM 1102 OE1 GLU B 45 -19.924 2.335 -37.076 1.00112.35 O +ATOM 1103 OE2 GLU B 45 -19.777 2.502 -34.891 1.00112.23 O1- +ATOM 1104 N GLU B 46 -14.751 1.955 -39.399 1.00 74.84 N +ATOM 1105 CA GLU B 46 -14.142 2.452 -40.626 1.00 69.22 C +ATOM 1106 C GLU B 46 -14.804 3.737 -41.108 1.00 72.59 C +ATOM 1107 O GLU B 46 -16.021 3.896 -41.008 1.00 88.50 O +ATOM 1108 CB GLU B 46 -14.221 1.389 -41.724 1.00 76.56 C +ATOM 1109 CG GLU B 46 -13.477 1.758 -42.997 1.00 65.42 C +ATOM 1110 CD GLU B 46 -13.841 0.868 -44.166 1.00 74.60 C +ATOM 1111 OE1 GLU B 46 -14.686 -0.036 -43.990 1.00 88.84 O +ATOM 1112 OE2 GLU B 46 -13.282 1.074 -45.264 1.00100.48 O1- +ATOM 1113 N ILE B 47 -13.992 4.656 -41.617 1.00 69.87 N +ATOM 1114 CA ILE B 47 -14.495 5.891 -42.200 1.00 64.89 C +ATOM 1115 C ILE B 47 -14.548 5.838 -43.726 1.00 71.91 C +ATOM 1116 O ILE B 47 -13.532 5.587 -44.374 1.00 79.26 O +ATOM 1117 CB ILE B 47 -13.642 7.095 -41.769 1.00 66.51 C +ATOM 1118 CG1 ILE B 47 -13.533 7.146 -40.242 1.00 66.48 C +ATOM 1119 CG2 ILE B 47 -14.245 8.377 -42.297 1.00 62.62 C +ATOM 1120 CD1 ILE B 47 -12.730 8.320 -39.720 1.00 49.47 C +ATOM 1121 N LYS B 48 -15.727 6.075 -44.296 1.00 91.00 N +ATOM 1122 CA LYS B 48 -15.886 6.067 -45.748 1.00 89.27 C +ATOM 1123 C LYS B 48 -16.692 7.283 -46.182 1.00 91.47 C +ATOM 1124 O LYS B 48 -16.778 7.603 -47.368 1.00104.94 O +ATOM 1125 CB LYS B 48 -16.594 4.795 -46.220 1.00 86.22 C +ATOM 1126 CG LYS B 48 -15.803 3.515 -46.050 1.00 96.04 C +ATOM 1127 CD LYS B 48 -16.718 2.312 -46.220 1.00 94.82 C +ATOM 1128 CE LYS B 48 -17.770 2.254 -45.122 1.00 89.59 C +ATOM 1129 NZ LYS B 48 -18.603 1.022 -45.213 1.00 88.09 N1+ +ATOM 1130 N GLU B 49 -17.263 7.964 -45.195 1.00 88.88 N +ATOM 1131 CA GLU B 49 -17.950 9.235 -45.394 1.00 89.35 C +ATOM 1132 C GLU B 49 -17.137 10.467 -45.029 1.00 75.14 C +ATOM 1133 O GLU B 49 -16.506 10.524 -43.973 1.00 83.25 O +ATOM 1134 CB GLU B 49 -19.264 9.245 -44.613 1.00100.98 C +ATOM 1135 CG GLU B 49 -20.210 8.149 -45.047 1.00111.33 C +ATOM 1136 CD GLU B 49 -20.455 8.171 -46.546 1.00126.45 C +ATOM 1137 OE1 GLU B 49 -20.711 9.264 -47.096 1.00133.96 O +ATOM 1138 OE2 GLU B 49 -20.380 7.096 -47.176 1.00137.55 O1- +ATOM 1139 N GLN B 50 -17.167 11.451 -45.923 1.00 81.71 N +ATOM 1140 CA GLN B 50 -16.413 12.686 -45.764 1.00 68.11 C +ATOM 1141 C GLN B 50 -16.982 13.423 -44.559 1.00 78.88 C +ATOM 1142 O GLN B 50 -16.262 14.131 -43.856 1.00 86.65 O +ATOM 1143 CB GLN B 50 -16.515 13.556 -47.026 1.00 69.82 C +ATOM 1144 CG GLN B 50 -15.766 14.896 -46.984 1.00 69.98 C +ATOM 1145 CD GLN B 50 -14.271 14.762 -46.734 1.00 85.24 C +ATOM 1146 OE1 GLN B 50 -13.690 13.690 -46.907 1.00 96.91 O +ATOM 1147 NE2 GLN B 50 -13.644 15.855 -46.312 1.00 98.80 N +ATOM 1148 N GLU B 51 -18.286 13.263 -44.342 1.00 89.89 N +ATOM 1149 CA GLU B 51 -18.966 13.888 -43.213 1.00 86.32 C +ATOM 1150 C GLU B 51 -18.328 13.471 -41.890 1.00 70.60 C +ATOM 1151 O GLU B 51 -18.155 14.287 -40.984 1.00 77.36 O +ATOM 1152 CB GLU B 51 -20.445 13.491 -43.218 1.00 79.95 C +ATOM 1153 CG GLU B 51 -21.442 14.618 -43.012 1.00 99.30 C +ATOM 1154 CD GLU B 51 -22.863 14.094 -42.894 1.00115.74 C +ATOM 1155 OE1 GLU B 51 -23.060 13.083 -42.188 1.00118.37 O +ATOM 1156 OE2 GLU B 51 -23.778 14.678 -43.513 1.00104.85 O1- +ATOM 1157 N VAL B 52 -17.985 12.189 -41.796 1.00 74.22 N +ATOM 1158 CA VAL B 52 -17.324 11.626 -40.620 1.00 82.19 C +ATOM 1159 C VAL B 52 -15.972 12.284 -40.354 1.00 78.45 C +ATOM 1160 O VAL B 52 -15.672 12.699 -39.233 1.00 72.49 O +ATOM 1161 CB VAL B 52 -17.121 10.106 -40.758 1.00 75.28 C +ATOM 1162 CG1 VAL B 52 -16.287 9.582 -39.599 1.00 72.03 C +ATOM 1163 CG2 VAL B 52 -18.462 9.393 -40.805 1.00 66.28 C +ATOM 1164 N VAL B 53 -15.166 12.378 -41.408 1.00 64.35 N +ATOM 1165 CA VAL B 53 -13.815 12.916 -41.308 1.00 57.27 C +ATOM 1166 C VAL B 53 -13.830 14.404 -40.978 1.00 71.75 C +ATOM 1167 O VAL B 53 -12.963 14.900 -40.253 1.00 73.55 O +ATOM 1168 CB VAL B 53 -13.040 12.677 -42.635 1.00 66.07 C +ATOM 1169 CG1 VAL B 53 -12.047 13.791 -42.916 1.00 69.94 C +ATOM 1170 CG2 VAL B 53 -12.343 11.331 -42.612 1.00 77.64 C +ATOM 1171 N ASP B 54 -14.845 15.101 -41.474 1.00 77.78 N +ATOM 1172 CA ASP B 54 -15.059 16.498 -41.124 1.00 67.71 C +ATOM 1173 C ASP B 54 -15.260 16.635 -39.618 1.00 66.40 C +ATOM 1174 O ASP B 54 -14.674 17.506 -38.974 1.00 74.13 O +ATOM 1175 CB ASP B 54 -16.259 17.066 -41.883 1.00 91.71 C +ATOM 1176 CG ASP B 54 -15.914 17.462 -43.307 1.00 92.33 C +ATOM 1177 OD1 ASP B 54 -14.711 17.600 -43.615 1.00 82.90 O +ATOM 1178 OD2 ASP B 54 -16.847 17.637 -44.119 1.00101.20 O1- +ATOM 1179 N LYS B 55 -16.101 15.763 -39.070 1.00 63.64 N +ATOM 1180 CA LYS B 55 -16.496 15.834 -37.668 1.00 71.62 C +ATOM 1181 C LYS B 55 -15.390 15.398 -36.710 1.00 67.99 C +ATOM 1182 O LYS B 55 -15.198 16.012 -35.659 1.00 66.57 O +ATOM 1183 CB LYS B 55 -17.745 14.981 -37.432 1.00 70.30 C +ATOM 1184 N VAL B 56 -14.665 14.343 -37.073 1.00 69.85 N +ATOM 1185 CA VAL B 56 -13.542 13.877 -36.264 1.00 66.66 C +ATOM 1186 C VAL B 56 -12.450 14.936 -36.164 1.00 61.75 C +ATOM 1187 O VAL B 56 -11.946 15.218 -35.076 1.00 66.57 O +ATOM 1188 CB VAL B 56 -12.937 12.578 -36.834 1.00 55.17 C +ATOM 1189 CG1 VAL B 56 -11.704 12.170 -36.043 1.00 56.04 C +ATOM 1190 CG2 VAL B 56 -13.973 11.464 -36.830 1.00 80.70 C +ATOM 1191 N MET B 57 -12.094 15.527 -37.299 1.00 57.81 N +ATOM 1192 CA MET B 57 -11.082 16.575 -37.321 1.00 62.59 C +ATOM 1193 C MET B 57 -11.542 17.787 -36.522 1.00 68.34 C +ATOM 1194 O MET B 57 -10.750 18.411 -35.821 1.00 79.28 O +ATOM 1195 CB MET B 57 -10.750 16.981 -38.758 1.00 65.50 C +ATOM 1196 CG MET B 57 -9.741 18.117 -38.861 1.00 83.78 C +ATOM 1197 SD MET B 57 -8.083 17.663 -38.308 1.00 71.13 S +ATOM 1198 CE MET B 57 -7.572 16.554 -39.618 1.00 55.19 C +ATOM 1199 N GLU B 58 -12.829 18.104 -36.621 1.00 72.22 N +ATOM 1200 CA GLU B 58 -13.403 19.219 -35.878 1.00 75.62 C +ATOM 1201 C GLU B 58 -13.251 19.032 -34.374 1.00 78.64 C +ATOM 1202 O GLU B 58 -12.899 19.969 -33.657 1.00 81.30 O +ATOM 1203 CB GLU B 58 -14.883 19.391 -36.223 1.00 89.87 C +ATOM 1204 CG GLU B 58 -15.595 20.420 -35.358 1.00119.45 C +ATOM 1205 CD GLU B 58 -17.104 20.278 -35.396 1.00125.62 C +ATOM 1206 OE1 GLU B 58 -17.761 20.663 -34.405 1.00121.84 O +ATOM 1207 OE2 GLU B 58 -17.634 19.784 -36.413 1.00123.04 O1- +ATOM 1208 N THR B 59 -13.511 17.819 -33.898 1.00 78.40 N +ATOM 1209 CA THR B 59 -13.388 17.542 -32.476 1.00 84.35 C +ATOM 1210 C THR B 59 -11.917 17.510 -32.083 1.00 76.80 C +ATOM 1211 O THR B 59 -11.548 17.921 -30.982 1.00 76.47 O +ATOM 1212 CB THR B 59 -14.056 16.198 -32.101 1.00 80.08 C +ATOM 1213 OG1 THR B 59 -15.448 16.243 -32.437 1.00 72.73 O +ATOM 1214 CG2 THR B 59 -13.909 15.911 -30.611 1.00 92.65 C +ATOM 1215 N LEU B 60 -11.075 17.033 -32.994 1.00 73.32 N +ATOM 1216 CA LEU B 60 -9.653 16.910 -32.703 1.00 66.39 C +ATOM 1217 C LEU B 60 -8.886 18.228 -32.791 1.00 75.65 C +ATOM 1218 O LEU B 60 -7.912 18.438 -32.069 1.00 69.32 O +ATOM 1219 CB LEU B 60 -9.025 15.895 -33.654 1.00 69.53 C +ATOM 1220 CG LEU B 60 -8.924 14.494 -33.060 1.00 82.96 C +ATOM 1221 CD1 LEU B 60 -7.871 13.673 -33.790 1.00 64.91 C +ATOM 1222 CD2 LEU B 60 -8.640 14.596 -31.569 1.00 86.31 C +ATOM 1223 N ASP B 61 -9.335 19.112 -33.676 1.00 80.02 N +ATOM 1224 CA ASP B 61 -8.614 20.350 -33.961 1.00 67.86 C +ATOM 1225 C ASP B 61 -8.972 21.425 -32.944 1.00 75.12 C +ATOM 1226 O ASP B 61 -10.085 21.950 -32.964 1.00100.27 O +ATOM 1227 CB ASP B 61 -8.902 20.848 -35.378 1.00 68.94 C +ATOM 1228 CG ASP B 61 -7.929 21.928 -35.827 1.00 73.09 C +ATOM 1229 OD1 ASP B 61 -6.806 21.996 -35.274 1.00 73.66 O +ATOM 1230 OD2 ASP B 61 -8.290 22.709 -36.732 1.00 70.34 O1- +ATOM 1231 N ASN B 62 -8.047 21.751 -32.050 1.00 79.77 N +ATOM 1232 CA ASN B 62 -8.353 22.707 -30.994 1.00 86.37 C +ATOM 1233 C ASN B 62 -7.720 24.067 -31.269 1.00 82.46 C +ATOM 1234 O ASN B 62 -8.157 25.084 -30.731 1.00101.47 O +ATOM 1235 CB ASN B 62 -7.880 22.172 -29.642 1.00 85.17 C +ATOM 1236 CG ASN B 62 -8.651 20.943 -29.203 1.00101.38 C +ATOM 1237 OD1 ASN B 62 -9.838 20.802 -29.495 1.00 95.85 O +ATOM 1238 ND2 ASN B 62 -7.974 20.041 -28.501 1.00107.43 N +ATOM 1239 N ASP B 63 -6.691 24.079 -32.109 1.00 81.86 N +ATOM 1240 CA ASP B 63 -6.018 25.320 -32.479 1.00 84.53 C +ATOM 1241 C ASP B 63 -6.578 25.931 -33.766 1.00 74.28 C +ATOM 1242 O ASP B 63 -6.169 27.021 -34.163 1.00 86.11 O +ATOM 1243 CB ASP B 63 -4.513 25.089 -32.622 1.00 84.81 C +ATOM 1244 CG ASP B 63 -4.180 24.093 -33.710 1.00 90.41 C +ATOM 1245 OD1 ASP B 63 -5.098 23.372 -34.151 1.00 83.81 O +ATOM 1246 OD2 ASP B 63 -3.003 24.034 -34.126 1.00100.33 O1- +ATOM 1247 N GLY B 64 -7.509 25.235 -34.414 1.00 76.72 N +ATOM 1248 CA GLY B 64 -8.198 25.797 -35.565 1.00 65.75 C +ATOM 1249 C GLY B 64 -7.315 26.037 -36.779 1.00 82.01 C +ATOM 1250 O GLY B 64 -7.340 27.121 -37.362 1.00 83.92 O +ATOM 1251 N ASP B 65 -6.533 25.033 -37.165 1.00 87.64 N +ATOM 1252 CA ASP B 65 -5.694 25.141 -38.357 1.00 63.34 C +ATOM 1253 C ASP B 65 -6.055 24.154 -39.467 1.00 70.97 C +ATOM 1254 O ASP B 65 -5.414 24.116 -40.518 1.00 89.53 O +ATOM 1255 CB ASP B 65 -4.241 24.915 -37.933 1.00 52.79 C +ATOM 1256 CG ASP B 65 -4.018 23.513 -37.366 1.00 79.82 C +ATOM 1257 OD1 ASP B 65 -5.004 22.754 -37.257 1.00 86.27 O +ATOM 1258 OD2 ASP B 65 -2.878 23.171 -36.988 1.00 76.89 O1- +ATOM 1259 N GLY B 66 -7.086 23.361 -39.214 1.00 64.87 N +ATOM 1260 CA GLY B 66 -7.619 22.413 -40.175 1.00 63.75 C +ATOM 1261 C GLY B 66 -6.779 21.155 -40.279 1.00 64.02 C +ATOM 1262 O GLY B 66 -6.945 20.366 -41.210 1.00 69.45 O +ATOM 1263 N GLU B 67 -5.881 20.961 -39.319 1.00 64.55 N +ATOM 1264 CA GLU B 67 -5.006 19.794 -39.310 1.00 53.26 C +ATOM 1265 C GLU B 67 -4.773 19.305 -37.890 1.00 62.67 C +ATOM 1266 O GLU B 67 -5.053 20.018 -36.926 1.00 60.83 O +ATOM 1267 CB GLU B 67 -3.659 20.104 -39.975 1.00 67.45 C +ATOM 1268 CG GLU B 67 -3.730 20.440 -41.455 1.00 59.54 C +ATOM 1269 CD GLU B 67 -2.359 20.501 -42.100 1.00 80.18 C +ATOM 1270 OE1 GLU B 67 -1.858 19.441 -42.531 1.00 80.71 O +ATOM 1271 OE2 GLU B 67 -1.782 21.607 -42.171 1.00101.64 O1- +ATOM 1272 N CYS B 68 -4.262 18.087 -37.760 1.00 60.09 N +ATOM 1273 CA CYS B 68 -4.018 17.522 -36.444 1.00 53.40 C +ATOM 1274 C CYS B 68 -2.518 17.467 -36.150 1.00 50.69 C +ATOM 1275 O CYS B 68 -1.798 16.687 -36.771 1.00 61.44 O +ATOM 1276 CB CYS B 68 -4.637 16.128 -36.334 1.00 49.33 C +ATOM 1277 SG CYS B 68 -4.337 15.316 -34.752 1.00 57.22 S +ATOM 1278 N ASP B 69 -2.037 18.295 -35.227 1.00 55.60 N +ATOM 1279 CA ASP B 69 -0.630 18.224 -34.845 1.00 45.75 C +ATOM 1280 C ASP B 69 -0.468 17.129 -33.792 1.00 47.00 C +ATOM 1281 O ASP B 69 -1.445 16.470 -33.434 1.00 49.06 O +ATOM 1282 CB ASP B 69 -0.109 19.582 -34.346 1.00 53.60 C +ATOM 1283 CG ASP B 69 -0.676 19.987 -32.991 1.00 58.17 C +ATOM 1284 OD1 ASP B 69 -1.595 19.320 -32.478 1.00 64.53 O +ATOM 1285 OD2 ASP B 69 -0.190 20.993 -32.432 1.00 70.07 O1- +ATOM 1286 N PHE B 70 0.750 16.928 -33.298 1.00 58.40 N +ATOM 1287 CA PHE B 70 1.006 15.805 -32.401 1.00 41.55 C +ATOM 1288 C PHE B 70 0.270 15.966 -31.074 1.00 46.20 C +ATOM 1289 O PHE B 70 -0.266 14.999 -30.534 1.00 62.84 O +ATOM 1290 CB PHE B 70 2.502 15.643 -32.136 1.00 41.15 C +ATOM 1291 CG PHE B 70 2.836 14.428 -31.322 1.00 48.22 C +ATOM 1292 CD1 PHE B 70 2.768 13.163 -31.884 1.00 54.09 C +ATOM 1293 CD2 PHE B 70 3.196 14.545 -29.989 1.00 56.01 C +ATOM 1294 CE1 PHE B 70 3.069 12.040 -31.137 1.00 58.09 C +ATOM 1295 CE2 PHE B 70 3.497 13.425 -29.237 1.00 50.92 C +ATOM 1296 CZ PHE B 70 3.432 12.171 -29.812 1.00 39.14 C +ATOM 1297 N GLN B 71 0.258 17.189 -30.552 1.00 68.52 N +ATOM 1298 CA GLN B 71 -0.402 17.481 -29.283 1.00 51.23 C +ATOM 1299 C GLN B 71 -1.891 17.139 -29.346 1.00 49.94 C +ATOM 1300 O GLN B 71 -2.439 16.529 -28.429 1.00 58.44 O +ATOM 1301 CB GLN B 71 -0.200 18.949 -28.897 1.00 53.18 C +ATOM 1302 CG GLN B 71 -0.739 19.309 -27.522 1.00 80.10 C +ATOM 1303 CD GLN B 71 -0.278 20.673 -27.051 1.00 84.38 C +ATOM 1304 OE1 GLN B 71 0.858 21.079 -27.299 1.00 92.87 O +ATOM 1305 NE2 GLN B 71 -1.172 21.404 -26.398 1.00 93.87 N +ATOM 1306 N GLU B 72 -2.534 17.536 -30.438 1.00 45.56 N +ATOM 1307 CA GLU B 72 -3.948 17.259 -30.656 1.00 46.86 C +ATOM 1308 C GLU B 72 -4.189 15.765 -30.850 1.00 50.19 C +ATOM 1309 O GLU B 72 -5.218 15.228 -30.440 1.00 51.21 O +ATOM 1310 CB GLU B 72 -4.457 18.022 -31.886 1.00 57.53 C +ATOM 1311 CG GLU B 72 -4.631 19.527 -31.707 1.00 60.66 C +ATOM 1312 CD GLU B 72 -4.639 20.263 -33.040 1.00 56.53 C +ATOM 1313 OE1 GLU B 72 -4.015 19.760 -33.999 1.00 61.79 O +ATOM 1314 OE2 GLU B 72 -5.264 21.339 -33.140 1.00 77.09 O1- +ATOM 1315 N PHE B 73 -3.225 15.105 -31.485 1.00 55.36 N +ATOM 1316 CA PHE B 73 -3.256 13.659 -31.689 1.00 51.04 C +ATOM 1317 C PHE B 73 -3.135 12.847 -30.396 1.00 58.01 C +ATOM 1318 O PHE B 73 -3.773 11.804 -30.253 1.00 57.71 O +ATOM 1319 CB PHE B 73 -2.144 13.257 -32.663 1.00 45.30 C +ATOM 1320 CG PHE B 73 -1.946 11.775 -32.787 1.00 50.54 C +ATOM 1321 CD1 PHE B 73 -2.860 11.001 -33.483 1.00 49.29 C +ATOM 1322 CD2 PHE B 73 -0.839 11.156 -32.228 1.00 62.20 C +ATOM 1323 CE1 PHE B 73 -2.684 9.635 -33.609 1.00 56.15 C +ATOM 1324 CE2 PHE B 73 -0.656 9.790 -32.352 1.00 59.65 C +ATOM 1325 CZ PHE B 73 -1.579 9.029 -33.043 1.00 42.60 C +ATOM 1326 N MET B 74 -2.310 13.310 -29.462 1.00 52.68 N +ATOM 1327 CA MET B 74 -2.175 12.631 -28.174 1.00 52.23 C +ATOM 1328 C MET B 74 -3.479 12.665 -27.388 1.00 58.19 C +ATOM 1329 O MET B 74 -3.827 11.702 -26.703 1.00 54.46 O +ATOM 1330 CB MET B 74 -1.048 13.249 -27.349 1.00 53.75 C +ATOM 1331 CG MET B 74 0.336 12.825 -27.797 1.00 61.62 C +ATOM 1332 SD MET B 74 0.506 11.030 -27.895 1.00 75.24 S +ATOM 1333 CE MET B 74 0.109 10.543 -26.221 1.00 39.77 C +ATOM 1334 N ALA B 75 -4.187 13.785 -27.485 1.00 68.25 N +ATOM 1335 CA ALA B 75 -5.507 13.913 -26.884 1.00 55.75 C +ATOM 1336 C ALA B 75 -6.437 12.854 -27.458 1.00 56.96 C +ATOM 1337 O ALA B 75 -7.186 12.209 -26.727 1.00 65.79 O +ATOM 1338 CB ALA B 75 -6.068 15.305 -27.116 1.00 61.48 C +ATOM 1339 N PHE B 76 -6.372 12.680 -28.774 1.00 68.13 N +ATOM 1340 CA PHE B 76 -7.159 11.670 -29.474 1.00 51.29 C +ATOM 1341 C PHE B 76 -6.860 10.264 -28.967 1.00 45.77 C +ATOM 1342 O PHE B 76 -7.775 9.493 -28.679 1.00 58.22 O +ATOM 1343 CB PHE B 76 -6.881 11.745 -30.974 1.00 55.84 C +ATOM 1344 CG PHE B 76 -7.532 10.657 -31.771 1.00 62.14 C +ATOM 1345 CD1 PHE B 76 -8.911 10.566 -31.837 1.00 60.80 C +ATOM 1346 CD2 PHE B 76 -6.769 9.741 -32.473 1.00 70.31 C +ATOM 1347 CE1 PHE B 76 -9.518 9.571 -32.577 1.00 51.36 C +ATOM 1348 CE2 PHE B 76 -7.371 8.745 -33.216 1.00 61.56 C +ATOM 1349 CZ PHE B 76 -8.746 8.661 -33.268 1.00 51.24 C +ATOM 1350 N VAL B 77 -5.575 9.934 -28.881 1.00 54.76 N +ATOM 1351 CA VAL B 77 -5.136 8.655 -28.331 1.00 46.45 C +ATOM 1352 C VAL B 77 -5.678 8.458 -26.917 1.00 51.72 C +ATOM 1353 O VAL B 77 -6.150 7.377 -26.568 1.00 50.41 O +ATOM 1354 CB VAL B 77 -3.597 8.547 -28.321 1.00 49.86 C +ATOM 1355 CG1 VAL B 77 -3.150 7.323 -27.538 1.00 46.04 C +ATOM 1356 CG2 VAL B 77 -3.063 8.493 -29.745 1.00 45.78 C +ATOM 1357 N ALA B 78 -5.613 9.517 -26.115 1.00 54.34 N +ATOM 1358 CA ALA B 78 -6.162 9.508 -24.762 1.00 45.58 C +ATOM 1359 C ALA B 78 -7.649 9.159 -24.764 1.00 54.72 C +ATOM 1360 O ALA B 78 -8.109 8.367 -23.940 1.00 64.00 O +ATOM 1361 CB ALA B 78 -5.934 10.850 -24.092 1.00 56.78 C +ATOM 1362 N MET B 79 -8.394 9.758 -25.689 1.00 48.17 N +ATOM 1363 CA MET B 79 -9.842 9.585 -25.750 1.00 48.54 C +ATOM 1364 C MET B 79 -10.184 8.140 -26.092 1.00 56.72 C +ATOM 1365 O MET B 79 -10.977 7.494 -25.407 1.00 78.07 O +ATOM 1366 CB MET B 79 -10.467 10.527 -26.786 1.00 52.76 C +ATOM 1367 CG MET B 79 -10.294 12.011 -26.498 1.00 79.21 C +ATOM 1368 SD MET B 79 -11.226 13.048 -27.646 1.00116.16 S +ATOM 1369 CE MET B 79 -10.522 14.664 -27.316 1.00 84.67 C +ATOM 1370 N VAL B 80 -9.570 7.647 -27.163 1.00 52.52 N +ATOM 1371 CA VAL B 80 -9.756 6.276 -27.630 1.00 56.76 C +ATOM 1372 C VAL B 80 -9.337 5.240 -26.585 1.00 64.52 C +ATOM 1373 O VAL B 80 -10.059 4.275 -26.334 1.00 66.20 O +ATOM 1374 CB VAL B 80 -8.969 6.029 -28.936 1.00 58.74 C +ATOM 1375 CG1 VAL B 80 -8.972 4.552 -29.297 1.00 49.27 C +ATOM 1376 CG2 VAL B 80 -9.558 6.852 -30.070 1.00 63.92 C +ATOM 1377 N THR B 81 -8.179 5.456 -25.968 1.00 69.93 N +ATOM 1378 CA THR B 81 -7.638 4.526 -24.979 1.00 59.01 C +ATOM 1379 C THR B 81 -8.559 4.404 -23.767 1.00 60.88 C +ATOM 1380 O THR B 81 -8.809 3.302 -23.279 1.00 74.62 O +ATOM 1381 CB THR B 81 -6.235 4.954 -24.509 1.00 61.43 C +ATOM 1382 OG1 THR B 81 -5.392 5.174 -25.647 1.00 65.25 O +ATOM 1383 CG2 THR B 81 -5.620 3.881 -23.630 1.00 57.05 C +ATOM 1384 N THR B 82 -9.051 5.540 -23.285 1.00 61.20 N +ATOM 1385 CA THR B 82 -9.962 5.580 -22.143 1.00 71.40 C +ATOM 1386 C THR B 82 -11.203 4.718 -22.406 1.00 74.31 C +ATOM 1387 O THR B 82 -11.628 3.941 -21.551 1.00 90.81 O +ATOM 1388 CB THR B 82 -10.393 7.026 -21.827 1.00 66.83 C +ATOM 1389 OG1 THR B 82 -9.271 7.767 -21.332 1.00 68.12 O +ATOM 1390 CG2 THR B 82 -11.510 7.046 -20.796 1.00 83.97 C +ATOM 1391 N ALA B 83 -11.764 4.866 -23.602 1.00 71.89 N +ATOM 1392 CA ALA B 83 -12.945 4.124 -24.051 1.00 62.94 C +ATOM 1393 C ALA B 83 -12.727 2.608 -24.055 1.00 77.55 C +ATOM 1394 O ALA B 83 -13.600 1.838 -23.655 1.00101.23 O +ATOM 1395 CB ALA B 83 -13.360 4.597 -25.435 1.00 65.76 C +ATOM 1396 N CYS B 84 -11.548 2.200 -24.507 1.00 71.24 N +ATOM 1397 CA CYS B 84 -11.131 0.798 -24.560 1.00 78.42 C +ATOM 1398 C CYS B 84 -10.980 0.179 -23.171 1.00 87.72 C +ATOM 1399 O CYS B 84 -11.199 -1.018 -22.991 1.00 87.71 O +ATOM 1400 CB CYS B 84 -9.823 0.664 -25.340 1.00 78.62 C +ATOM 1401 SG CYS B 84 -9.927 1.246 -27.048 1.00 88.19 S +ATOM 1402 N HIS B 85 -10.603 1.000 -22.199 1.00 80.25 N +ATOM 1403 CA HIS B 85 -10.433 0.553 -20.821 1.00 94.29 C +ATOM 1404 C HIS B 85 -11.763 0.119 -20.209 1.00107.86 C +ATOM 1405 O HIS B 85 -11.846 -0.952 -19.606 1.00117.33 O +ATOM 1406 CB HIS B 85 -9.811 1.663 -19.973 1.00 83.24 C +ATOM 1407 CG HIS B 85 -9.646 1.298 -18.531 1.00 90.61 C +ATOM 1408 ND1 HIS B 85 -10.513 1.732 -17.551 1.00105.02 N +ATOM 1409 CD2 HIS B 85 -8.718 0.539 -17.901 1.00 95.47 C +ATOM 1410 CE1 HIS B 85 -10.127 1.256 -16.381 1.00111.46 C +ATOM 1411 NE2 HIS B 85 -9.039 0.530 -16.566 1.00114.89 N +ATOM 1412 N GLU B 86 -12.793 0.946 -20.350 1.00 94.02 N +ATOM 1413 CA GLU B 86 -14.102 0.650 -19.770 1.00116.10 C +ATOM 1414 C GLU B 86 -14.687 -0.674 -20.269 1.00129.09 C +ATOM 1415 O GLU B 86 -15.361 -1.378 -19.517 1.00135.26 O +ATOM 1416 CB GLU B 86 -15.089 1.779 -20.067 1.00111.25 C +ATOM 1417 CG GLU B 86 -14.814 3.067 -19.320 1.00114.07 C +ATOM 1418 CD GLU B 86 -16.089 3.804 -18.963 1.00121.15 C +ATOM 1419 OE1 GLU B 86 -17.112 3.132 -18.711 1.00126.45 O +ATOM 1420 OE2 GLU B 86 -16.070 5.052 -18.938 1.00111.58 O1- +ATOM 1421 N PHE B 87 -14.431 -1.017 -21.528 1.00122.48 N +ATOM 1422 CA PHE B 87 -14.910 -2.289 -22.069 1.00121.73 C +ATOM 1423 C PHE B 87 -13.864 -3.393 -21.919 1.00120.58 C +ATOM 1424 O PHE B 87 -13.782 -4.299 -22.749 1.00105.04 O +ATOM 1425 CB PHE B 87 -15.287 -2.153 -23.550 1.00121.14 C +ATOM 1426 CG PHE B 87 -16.547 -1.363 -23.804 1.00130.30 C +ATOM 1427 CD1 PHE B 87 -17.053 -0.487 -22.856 1.00123.41 C +ATOM 1428 CD2 PHE B 87 -17.230 -1.508 -25.001 1.00131.13 C +ATOM 1429 CE1 PHE B 87 -18.207 0.234 -23.101 1.00126.28 C +ATOM 1430 CE2 PHE B 87 -18.386 -0.793 -25.251 1.00132.03 C +ATOM 1431 CZ PHE B 87 -18.875 0.079 -24.300 1.00133.74 C +ATOM 1432 N PHE B 88 -13.070 -3.314 -20.855 1.00128.95 N +ATOM 1433 CA PHE B 88 -12.068 -4.334 -20.567 1.00130.29 C +ATOM 1434 C PHE B 88 -11.919 -4.552 -19.064 1.00120.01 C +ATOM 1435 O PHE B 88 -10.895 -4.207 -18.475 1.00107.23 O +ATOM 1436 CB PHE B 88 -10.719 -3.951 -21.180 1.00116.61 C +TER 1437 PHE B 88 +ATOM 1438 N ALA C 697 -15.057 -4.728 -29.916 1.00 91.34 N +ATOM 1439 CA ALA C 697 -15.776 -4.151 -31.044 1.00 99.08 C +ATOM 1440 C ALA C 697 -17.203 -3.763 -30.658 1.00107.95 C +ATOM 1441 O ALA C 697 -17.939 -4.581 -30.107 1.00120.09 O +ATOM 1442 CB ALA C 697 -15.795 -5.125 -32.214 1.00 83.43 C +ATOM 1443 N MET C 698 -17.598 -2.521 -30.935 1.00100.49 N +ATOM 1444 CA MET C 698 -16.732 -1.509 -31.536 1.00105.86 C +ATOM 1445 C MET C 698 -17.158 -0.130 -31.041 1.00111.11 C +ATOM 1446 O MET C 698 -18.234 0.019 -30.462 1.00110.74 O +ATOM 1447 CB MET C 698 -16.792 -1.569 -33.067 1.00102.87 C +ATOM 1448 CG MET C 698 -15.544 -1.050 -33.764 1.00 72.20 C +ATOM 1449 SD MET C 698 -15.497 -1.493 -35.512 1.00100.41 S +ATOM 1450 CE MET C 698 -15.445 -3.282 -35.409 1.00 77.79 C +ATOM 1451 N ALA C 699 -16.319 0.876 -31.265 1.00 92.51 N +ATOM 1452 CA ALA C 699 -16.649 2.238 -30.860 1.00 84.49 C +ATOM 1453 C ALA C 699 -17.118 3.063 -32.050 1.00 91.13 C +ATOM 1454 O ALA C 699 -17.238 2.552 -33.161 1.00101.73 O +ATOM 1455 CB ALA C 699 -15.456 2.900 -30.195 1.00 75.84 C +ATOM 1456 N ALA C 700 -17.382 4.342 -31.804 1.00 99.39 N +ATOM 1457 CA ALA C 700 -17.819 5.270 -32.841 1.00106.92 C +ATOM 1458 C ALA C 700 -17.573 6.695 -32.371 1.00115.99 C +ATOM 1459 O ALA C 700 -17.023 6.906 -31.288 1.00112.36 O +ATOM 1460 CB ALA C 700 -19.289 5.054 -33.173 1.00 91.18 C +ATOM 1461 N THR C 701 -17.979 7.677 -33.173 1.00113.28 N +ATOM 1462 CA THR C 701 -17.909 9.074 -32.745 1.00111.09 C +ATOM 1463 C THR C 701 -18.959 9.277 -31.658 1.00103.80 C +ATOM 1464 O THR C 701 -18.908 10.239 -30.894 1.00108.64 O +ATOM 1465 CB THR C 701 -18.142 10.063 -33.910 1.00115.02 C +ATOM 1466 OG1 THR C 701 -17.424 11.276 -33.662 1.00 86.15 O +ATOM 1467 CG2 THR C 701 -19.628 10.363 -34.097 1.00108.30 C +ATOM 1468 N TYR C 702 -19.911 8.347 -31.615 1.00111.64 N +ATOM 1469 CA TYR C 702 -20.832 8.207 -30.496 1.00104.15 C +ATOM 1470 C TYR C 702 -20.085 8.214 -29.165 1.00100.58 C +ATOM 1471 O TYR C 702 -20.245 9.125 -28.368 1.00 96.05 O +ATOM 1472 CB TYR C 702 -21.634 6.910 -30.625 1.00118.49 C +ATOM 1473 CG TYR C 702 -22.963 7.053 -31.322 1.00123.59 C +ATOM 1474 CD1 TYR C 702 -23.652 8.262 -31.312 1.00109.44 C +ATOM 1475 CD2 TYR C 702 -23.540 5.974 -31.985 1.00126.29 C +ATOM 1476 CE1 TYR C 702 -24.874 8.391 -31.947 1.00115.47 C +ATOM 1477 CE2 TYR C 702 -24.765 6.100 -32.623 1.00126.94 C +ATOM 1478 CZ TYR C 702 -25.426 7.312 -32.599 1.00132.61 C +ATOM 1479 OH TYR C 702 -26.645 7.454 -33.229 1.00108.83 O +ATOM 1480 N SER C 703 -19.276 7.174 -28.967 1.00 97.77 N +ATOM 1481 CA SER C 703 -18.496 6.968 -27.755 1.00 97.37 C +ATOM 1482 C SER C 703 -17.280 7.882 -27.672 1.00 98.11 C +ATOM 1483 O SER C 703 -16.780 8.182 -26.583 1.00 90.86 O +ATOM 1484 CB SER C 703 -18.034 5.510 -27.660 1.00 91.95 C +ATOM 1485 OG SER C 703 -19.130 4.615 -27.753 1.00 69.47 O +ATOM 1486 N ALA C 704 -16.784 8.288 -28.835 1.00104.25 N +ATOM 1487 CA ALA C 704 -15.628 9.172 -28.904 1.00 95.60 C +ATOM 1488 C ALA C 704 -16.011 10.542 -28.367 1.00 95.70 C +ATOM 1489 O ALA C 704 -15.308 11.092 -27.516 1.00 98.31 O +ATOM 1490 CB ALA C 704 -15.091 9.260 -30.321 1.00 99.90 C +ATOM 1491 N LEU C 705 -17.125 11.089 -28.845 1.00 90.08 N +ATOM 1492 CA LEU C 705 -17.621 12.369 -28.345 1.00101.15 C +ATOM 1493 C LEU C 705 -18.028 12.265 -26.882 1.00107.55 C +ATOM 1494 O LEU C 705 -18.022 13.265 -26.157 1.00109.38 O +ATOM 1495 CB LEU C 705 -18.815 12.855 -29.178 1.00 78.89 C +ATOM 1496 CG LEU C 705 -18.541 13.575 -30.501 1.00 88.43 C +ATOM 1497 CD1 LEU C 705 -19.796 13.588 -31.357 1.00 71.62 C +ATOM 1498 CD2 LEU C 705 -18.055 14.994 -30.246 1.00 98.57 C +ATOM 1499 N ASN C 706 -18.376 11.051 -26.459 1.00101.52 N +ATOM 1500 CA ASN C 706 -18.816 10.789 -25.090 1.00103.86 C +ATOM 1501 C ASN C 706 -17.713 10.945 -24.048 1.00 96.78 C +ATOM 1502 O ASN C 706 -17.994 11.047 -22.857 1.00 92.04 O +ATOM 1503 CB ASN C 706 -19.409 9.376 -24.996 1.00102.81 C +ATOM 1504 CG ASN C 706 -20.874 9.375 -24.598 1.00101.34 C +ATOM 1505 OD1 ASN C 706 -21.756 9.495 -25.447 1.00105.86 O +ATOM 1506 ND2 ASN C 706 -21.139 9.243 -23.303 1.00 92.72 N +ATOM 1507 N SER C 707 -16.462 10.960 -24.495 1.00110.00 N +ATOM 1508 CA SER C 707 -15.337 11.114 -23.578 1.00110.87 C +ATOM 1509 C SER C 707 -14.438 12.282 -23.982 1.00111.84 C +ATOM 1510 O SER C 707 -13.219 12.231 -23.815 1.00 98.42 O +ATOM 1511 CB SER C 707 -14.521 9.819 -23.500 1.00 88.31 C +ATOM 1512 OG SER C 707 -13.999 9.460 -24.767 1.00 92.72 O +ATOM 1513 N SER C 708 -15.049 13.333 -24.519 1.00125.79 N +ATOM 1514 CA SER C 708 -14.330 14.563 -24.831 1.00132.07 C +ATOM 1515 C SER C 708 -14.591 15.601 -23.745 1.00159.54 C +ATOM 1516 O SER C 708 -13.752 16.460 -23.472 1.00171.41 O +ATOM 1517 CB SER C 708 -14.743 15.105 -26.201 1.00137.03 C +ATOM 1518 OG SER C 708 -16.128 15.401 -26.240 1.00132.23 O +ATOM 1519 N LYS C 709 -15.766 15.504 -23.130 1.00161.04 N +ATOM 1520 CA LYS C 709 -16.178 16.396 -22.045 1.00168.64 C +ATOM 1521 C LYS C 709 -15.873 15.871 -20.632 1.00170.58 C +ATOM 1522 O LYS C 709 -15.505 16.665 -19.763 1.00173.16 O +ATOM 1523 CB LYS C 709 -17.673 16.706 -22.165 1.00156.06 C +ATOM 1524 CG LYS C 709 -18.323 17.272 -20.914 1.00136.38 C +ATOM 1525 CD LYS C 709 -19.404 16.332 -20.408 1.00120.81 C +ATOM 1526 CE LYS C 709 -20.241 16.977 -19.319 1.00105.57 C +ATOM 1527 NZ LYS C 709 -21.376 16.102 -18.917 1.00 96.93 N1+ +ATOM 1528 N PRO C 710 -16.034 14.548 -20.384 1.00164.51 N +ATOM 1529 CA PRO C 710 -15.604 14.015 -19.083 1.00170.76 C +ATOM 1530 C PRO C 710 -14.189 14.433 -18.692 1.00176.52 C +ATOM 1531 O PRO C 710 -13.869 14.492 -17.505 1.00177.97 O +ATOM 1532 CB PRO C 710 -15.684 12.504 -19.289 1.00154.01 C +ATOM 1533 CG PRO C 710 -16.822 12.342 -20.213 1.00148.99 C +ATOM 1534 CD PRO C 710 -16.773 13.525 -21.151 1.00147.11 C +ATOM 1535 N THR C 711 -13.357 14.716 -19.688 1.00175.85 N +ATOM 1536 CA THR C 711 -12.055 15.317 -19.446 1.00172.47 C +ATOM 1537 C THR C 711 -11.536 16.071 -20.656 1.00170.72 C +ATOM 1538 O THR C 711 -11.369 15.493 -21.730 1.00166.30 O +ATOM 1539 CB THR C 711 -10.999 14.268 -19.063 1.00161.62 C +ATOM 1540 OG1 THR C 711 -11.573 12.960 -19.144 1.00151.32 O +ATOM 1541 CG2 THR C 711 -10.476 14.520 -17.653 1.00156.11 C +ATOM 1542 N PRO C 712 -11.278 17.373 -20.485 1.00166.51 N +ATOM 1543 CA PRO C 712 -10.334 18.024 -21.392 1.00158.27 C +ATOM 1544 C PRO C 712 -8.931 17.566 -21.010 1.00156.87 C +ATOM 1545 O PRO C 712 -8.743 16.393 -20.685 1.00156.16 O +ATOM 1546 CB PRO C 712 -10.547 19.514 -21.123 1.00146.40 C +ATOM 1547 CG PRO C 712 -11.057 19.567 -19.721 1.00153.00 C +ATOM 1548 CD PRO C 712 -11.880 18.321 -19.531 1.00155.81 C +ATOM 1549 N GLN C 713 -7.955 18.462 -21.028 1.00144.44 N +ATOM 1550 CA GLN C 713 -6.627 18.086 -20.562 1.00132.62 C +ATOM 1551 C GLN C 713 -5.969 19.210 -19.778 1.00135.28 C +ATOM 1552 O GLN C 713 -5.845 20.331 -20.269 1.00133.63 O +ATOM 1553 CB GLN C 713 -5.729 17.678 -21.739 1.00129.03 C +ATOM 1554 CG GLN C 713 -6.218 16.460 -22.515 1.00129.19 C +ATOM 1555 CD GLN C 713 -5.101 15.513 -22.901 1.00104.67 C +ATOM 1556 OE1 GLN C 713 -5.065 14.365 -22.457 1.00 87.91 O +ATOM 1557 NE2 GLN C 713 -4.185 15.984 -23.740 1.00104.72 N +ATOM 1558 N LEU C 714 -5.553 18.906 -18.552 1.00142.09 N +ATOM 1559 CA LEU C 714 -4.660 19.796 -17.824 1.00139.68 C +ATOM 1560 C LEU C 714 -3.264 19.613 -18.406 1.00140.65 C +ATOM 1561 O LEU C 714 -2.352 19.138 -17.728 1.00118.71 O +ATOM 1562 CB LEU C 714 -4.664 19.501 -16.322 1.00124.26 C +ATOM 1563 CG LEU C 714 -5.989 19.509 -15.556 1.00131.60 C +ATOM 1564 CD1 LEU C 714 -5.719 19.633 -14.063 1.00134.39 C +ATOM 1565 CD2 LEU C 714 -6.910 20.621 -16.036 1.00137.69 C +ATOM 1566 N LYS C 715 -3.118 19.986 -19.675 1.00136.14 N +ATOM 1567 CA LYS C 715 -1.918 19.705 -20.452 1.00117.29 C +ATOM 1568 C LYS C 715 -0.658 20.267 -19.805 1.00104.00 C +ATOM 1569 O LYS C 715 0.138 19.520 -19.236 1.00 97.03 O +ATOM 1570 CB LYS C 715 -2.068 20.264 -21.868 1.00105.76 C +ATOM 1571 CG LYS C 715 -2.393 21.746 -21.912 1.00 88.44 C +ATOM 1572 CD LYS C 715 -1.524 22.457 -22.931 1.00 88.39 C +ATOM 1573 CE LYS C 715 -0.049 22.251 -22.621 1.00 87.66 C +ATOM 1574 NZ LYS C 715 0.832 22.940 -23.601 1.00 84.68 N1+ +TER 1575 LYS C 715 +HETATM 1576 CA CA A 101 -4.007 0.711 -6.007 1.00 98.17 CA +HETATM 1577 CA CA A 102 -7.917 11.528 -9.082 1.00160.26 CA +HETATM 1578 CA CA B 101 0.798 16.007 -43.360 1.00 44.51 CA +HETATM 1579 CA CA B 102 -4.300 21.669 -35.403 1.00 72.45 CA +CONECT 171 1576 +CONECT 192 1576 +CONECT 201 1576 +CONECT 224 1576 +CONECT 257 1576 +CONECT 258 1576 +CONECT 487 1577 +CONECT 503 1577 +CONECT 515 1577 +CONECT 524 1577 +CONECT 571 1577 +CONECT 572 1577 +CONECT 877 1578 +CONECT 898 1578 +CONECT 911 1578 +CONECT 938 1578 +CONECT 983 1578 +CONECT 984 1578 +CONECT 1229 1579 +CONECT 1245 1579 +CONECT 1246 1579 +CONECT 1257 1579 +CONECT 1258 1579 +CONECT 1266 1579 +CONECT 1313 1579 +CONECT 1314 1579 +CONECT 1576 171 192 201 224 +CONECT 1576 257 258 +CONECT 1577 487 503 515 524 +CONECT 1577 571 572 +CONECT 1578 877 898 911 938 +CONECT 1578 983 984 +CONECT 1579 1229 1245 1246 1257 +CONECT 1579 1258 1266 1313 1314 +MASTER 337 0 4 9 0 0 8 6 1576 3 34 20 +END diff --git a/tests/files/5csn/pocket-id.yml b/tests/files/5csn/pocket-id.yml new file mode 100644 index 0000000..dbbca74 --- /dev/null +++ b/tests/files/5csn/pocket-id.yml @@ -0,0 +1,8 @@ +pocket_detection_resolution: 4.0 +pocket_measuring_resolution: 1.0 +clashing_cutoff: 3.0 +n_neighbors: 4 +n_spheres: 5 +sphere_padding: 5.0 +use_ray: false +n_cores: 4 diff --git a/tests/test_pocketid.py b/tests/test_pocketid.py index 5203540..8e108a6 100644 --- a/tests/test_pocketid.py +++ b/tests/test_pocketid.py @@ -46,3 +46,24 @@ def test_pocket_detect_rel1(path_rel1_config, path_rel1_output): num_output_files = len(glob.glob(path_rel1_output + "*.pdb")) - 1 if num_output_files != 8: raise Exception("Expected 8 output files, but got " + str(num_output_files)) + + +def test_pocket_detect_5csn(path_5csn_config, path_5csn_output): + dir_output = os.path.dirname(path_5csn_output) + if os.path.exists(dir_output): + shutil.rmtree(dir_output) + + config = PocketDetectConfig() + config.from_yaml(path_5csn_config) + pocket_id = PocketDetector(config) + pocket_id.run("./tests/files/5csn/5csn.pdb", path_5csn_output) + + with open(path_5csn_output + "pocket1.pdb", "r") as f: + if "PointsInclusionSphere" not in f.read(): + raise Exception( + "pocket1.pdb did not contain substring 'PointsInclusionSphere'" + ) + + num_output_files = len(glob.glob(path_5csn_output + "*.pdb")) + if num_output_files != 8: + raise Exception("Expected 8 output files, but got " + str(num_output_files))