# HG changeset patch # User bgruening # Date 1565630830 14400 # Node ID 2063e965531ce1b57483c584d3dc46fe8f852f35 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51" diff -r 000000000000 -r 2063e965531c fpocket.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/fpocket.xml Mon Aug 12 13:27:10 2019 -0400 @@ -0,0 +1,138 @@ + + - find potential binding sites in protein structures + + fpocket + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + "atoms" in outputs + + + + "pock_verts" in outputs + + + "all_verts" in outputs + + + "info" in outputs + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 10.1186/1471-2105-10-168 + 10.1093/nar/gkq383 + + diff -r 000000000000 -r 2063e965531c test-data/2brc.pdb --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/2brc.pdb Mon Aug 12 13:27:10 2019 -0400 @@ -0,0 +1,2424 @@ +HEADER CHAPERONE 04-MAY-05 2BRC +TITLE STRUCTURE OF A HSP90 INHIBITOR BOUND TO THE N-TERMINUS OF YEAST HSP90. +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: ATP-DEPENDENT MOLECULAR CHAPERONE HSP82; +COMPND 3 CHAIN: A; +COMPND 4 FRAGMENT: N-TERMINUS, RESIDUES 1-214; +COMPND 5 SYNONYM: HSP90,HEAT SHOCK PROTEIN HSP90,82 KDA HEAT SHOCK PROTEIN; +COMPND 6 ENGINEERED: YES +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE; +SOURCE 3 ORGANISM_COMMON: BAKER'S YEAST; +SOURCE 4 ORGANISM_TAXID: 4932; +SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; +SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562 +KEYWDS ATP-BINDING, CHAPERONE, HEAT SHOCK, INHIBITOR, MULTIGENE FAMILY, +KEYWDS 2 CHAPERONE-COMPLEX +EXPDTA X-RAY DIFFRACTION +AUTHOR S.M.ROE,L.H.PEARL,C.PRODROMOU +REVDAT 3 28-FEB-18 2BRC 1 JRNL +REVDAT 2 24-FEB-09 2BRC 1 VERSN +REVDAT 1 29-SEP-05 2BRC 0 +JRNL AUTH K.M.CHEUNG,T.P.MATTHEWS,K.JAMES,M.G.ROWLANDS,K.J.BOXALL, +JRNL AUTH 2 S.Y.SHARP,A.MALONEY,S.M.ROE,C.PRODROMOU,L.H.PEARL, +JRNL AUTH 3 G.W.AHERNE,E.MCDONALD,P.WORKMAN +JRNL TITL THE IDENTIFICATION, SYNTHESIS, PROTEIN CRYSTAL STRUCTURE AND +JRNL TITL 2 IN VITRO BIOCHEMICAL EVALUATION OF A NEW 3,4-DIARYLPYRAZOLE +JRNL TITL 3 CLASS OF HSP90 INHIBITORS. +JRNL REF BIOORG. MED. CHEM. LETT. V. 15 3338 2005 +JRNL REFN ISSN 0960-894X +JRNL PMID 15955698 +JRNL DOI 10.1016/J.BMCL.2005.05.046 +REMARK 2 +REMARK 2 RESOLUTION. 1.60 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : REFMAC 5.0 +REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON +REMARK 3 +REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.60 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 74.54 +REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL +REMARK 3 COMPLETENESS FOR RANGE (%) : 99.9 +REMARK 3 NUMBER OF REFLECTIONS : 39187 +REMARK 3 +REMARK 3 FIT TO DATA USED IN REFINEMENT. +REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT +REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM +REMARK 3 R VALUE (WORKING + TEST SET) : 0.188 +REMARK 3 R VALUE (WORKING SET) : 0.187 +REMARK 3 FREE R VALUE : 0.214 +REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 +REMARK 3 FREE R VALUE TEST SET COUNT : 2067 +REMARK 3 +REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. +REMARK 3 TOTAL NUMBER OF BINS USED : 20 +REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 1.60 +REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.64 +REMARK 3 REFLECTION IN BIN (WORKING SET) : 2844 +REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL +REMARK 3 BIN R VALUE (WORKING SET) : 0.2260 +REMARK 3 BIN FREE R VALUE SET COUNT : 159 +REMARK 3 BIN FREE R VALUE : 0.2770 +REMARK 3 +REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. +REMARK 3 PROTEIN ATOMS : 1664 +REMARK 3 NUCLEIC ACID ATOMS : 0 +REMARK 3 HETEROGEN ATOMS : 26 +REMARK 3 SOLVENT ATOMS : 258 +REMARK 3 +REMARK 3 B VALUES. +REMARK 3 FROM WILSON PLOT (A**2) : NULL +REMARK 3 MEAN B VALUE (OVERALL, A**2) : 21.14 +REMARK 3 OVERALL ANISOTROPIC B VALUE. +REMARK 3 B11 (A**2) : -0.40000 +REMARK 3 B22 (A**2) : -0.40000 +REMARK 3 B33 (A**2) : 0.79000 +REMARK 3 B12 (A**2) : 0.00000 +REMARK 3 B13 (A**2) : 0.00000 +REMARK 3 B23 (A**2) : 0.00000 +REMARK 3 +REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. +REMARK 3 ESU BASED ON R VALUE (A): 0.076 +REMARK 3 ESU BASED ON FREE R VALUE (A): 0.078 +REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.053 +REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 1.480 +REMARK 3 +REMARK 3 CORRELATION COEFFICIENTS. +REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.958 +REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.953 +REMARK 3 +REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT +REMARK 3 BOND LENGTHS REFINED ATOMS (A): 1717 ; 0.016 ; 0.022 +REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL +REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 2325 ; 1.820 ; 1.985 +REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL +REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 213 ; 5.073 ; 3.000 +REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): NULL ; NULL ; NULL +REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 308 ;14.190 ;15.000 +REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): NULL ; NULL ; NULL +REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 270 ; 0.131 ; 0.200 +REMARK 3 GENERAL PLANES REFINED ATOMS (A): 1276 ; 0.008 ; 0.020 +REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL +REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 865 ; 0.236 ; 0.300 +REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL +REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL +REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 256 ; 0.191 ; 0.500 +REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL +REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY VDW REFINED ATOMS (A): 39 ; 0.318 ; 0.300 +REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 24 ; 0.589 ; 0.500 +REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL +REMARK 3 +REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT +REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 1062 ; 1.031 ; 1.500 +REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 1716 ; 1.864 ; 2.000 +REMARK 3 MAIN-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 655 ; 3.090 ; 3.000 +REMARK 3 SIDE-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 609 ; 4.994 ; 4.500 +REMARK 3 SIDE-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 LONG RANGE B REFINED ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 LONG RANGE B OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 +REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT +REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL +REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 +REMARK 3 NCS RESTRAINTS STATISTICS +REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL +REMARK 3 +REMARK 3 TLS DETAILS +REMARK 3 NUMBER OF TLS GROUPS : NULL +REMARK 3 +REMARK 3 BULK SOLVENT MODELLING. +REMARK 3 METHOD USED : BABINET MODEL WITH MASK +REMARK 3 PARAMETERS FOR MASK CALCULATION +REMARK 3 VDW PROBE RADIUS : 1.40 +REMARK 3 ION PROBE RADIUS : 0.80 +REMARK 3 SHRINKAGE RADIUS : 0.80 +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING +REMARK 3 POSITIONS. +REMARK 4 +REMARK 4 2BRC COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 04-MAY-05. +REMARK 100 THE DEPOSITION ID IS D_1290023902. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : 14-NOV-01 +REMARK 200 TEMPERATURE (KELVIN) : 100.0 +REMARK 200 PH : 7.00 +REMARK 200 NUMBER OF CRYSTALS USED : 1 +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : Y +REMARK 200 RADIATION SOURCE : ESRF +REMARK 200 BEAMLINE : ID14-1 +REMARK 200 X-RAY GENERATOR MODEL : NULL +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M +REMARK 200 WAVELENGTH OR RANGE (A) : 0.934 +REMARK 200 MONOCHROMATOR : NULL +REMARK 200 OPTICS : NULL +REMARK 200 +REMARK 200 DETECTOR TYPE : CCD +REMARK 200 DETECTOR MANUFACTURER : ADSC CCD +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : MOSFLM +REMARK 200 DATA SCALING SOFTWARE : SCALA +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 41319 +REMARK 200 RESOLUTION RANGE HIGH (A) : 1.600 +REMARK 200 RESOLUTION RANGE LOW (A) : 38.000 +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : 100.0 +REMARK 200 DATA REDUNDANCY : 5.200 +REMARK 200 R MERGE (I) : 0.08000 +REMARK 200 R SYM (I) : NULL +REMARK 200 FOR THE DATA SET : 15.1000 +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.60 +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.69 +REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0 +REMARK 200 DATA REDUNDANCY IN SHELL : 4.70 +REMARK 200 R MERGE FOR SHELL (I) : 0.32000 +REMARK 200 R SYM FOR SHELL (I) : NULL +REMARK 200 FOR SHELL : 3.600 +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT +REMARK 200 SOFTWARE USED: NULL +REMARK 200 STARTING MODEL: PDB ENTRY 1BGQ +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 55.42 +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.78 +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: PH 7.00 +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 2 2 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -X,-Y,Z+1/2 +REMARK 290 3555 -Y,X,Z+3/4 +REMARK 290 4555 Y,-X,Z+1/4 +REMARK 290 5555 -X,Y,-Z +REMARK 290 6555 X,-Y,-Z+1/2 +REMARK 290 7555 Y,X,-Z+1/4 +REMARK 290 8555 -Y,-X,-Z+3/4 +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 0.00000 +REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 55.39600 +REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 83.09400 +REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 27.69800 +REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 55.39600 +REMARK 290 SMTRY1 7 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 7 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 27.69800 +REMARK 290 SMTRY1 8 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 8 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 83.09400 +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: MONOMERIC +REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC +REMARK 350 SOFTWARE USED: PQS +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +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 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 MET A 1 CG SD CE +REMARK 470 ARG A 32 CD NE CZ NH1 NH2 +REMARK 470 LYS A 54 CD CE NZ +REMARK 470 GLU A 71 CG CD OE1 OE2 +REMARK 470 LYS A 98 CG CD CE NZ +REMARK 470 LYS A 102 CD CE NZ +REMARK 470 LYS A 188 CD CE NZ +REMARK 470 LYS A 195 CE NZ +REMARK 470 ARG A 196 CG CD NE CZ NH1 NH2 +REMARK 470 GLU A 214 CG CD OE1 OE2 +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT +REMARK 500 +REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. +REMARK 500 +REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE +REMARK 500 O SER A 99 O HOH A 2150 1.91 +REMARK 500 OD1 ASP A 40 O HOH A 2072 2.08 +REMARK 500 C SER A 99 O HOH A 2150 2.17 +REMARK 500 O HOH A 2043 O HOH A 2118 2.17 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: CLOSE CONTACTS +REMARK 500 +REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC +REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15 +REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A +REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 +REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE +REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS. +REMARK 500 +REMARK 500 DISTANCE CUTOFF: +REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS +REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS +REMARK 500 +REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE +REMARK 500 O HOH A 2150 O HOH A 2150 5555 0.55 +REMARK 500 O HOH A 2080 O HOH A 2080 8554 1.07 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: COVALENT BOND ANGLES +REMARK 500 +REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES +REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE +REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) +REMARK 500 +REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 +REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 +REMARK 500 +REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 +REMARK 500 ASP A 43 CB - CG - OD2 ANGL. DEV. = 7.7 DEGREES +REMARK 500 ASP A 132 CB - CG - OD2 ANGL. DEV. = 6.2 DEGREES +REMARK 500 ASP A 142 CB - CG - OD2 ANGL. DEV. = 6.5 DEGREES +REMARK 500 +REMARK 500 REMARK: NULL +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 TYR A 24 132.19 -39.44 +REMARK 500 ASP A 52 68.04 -150.55 +REMARK 500 GLU A 59 87.65 -172.16 +REMARK 500 THR A 95 -58.55 -128.28 +REMARK 500 PHE A 200 68.61 -111.48 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 525 +REMARK 525 SOLVENT +REMARK 525 +REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT +REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST +REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT +REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE +REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER; +REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE +REMARK 525 NUMBER; I=INSERTION CODE): +REMARK 525 +REMARK 525 M RES CSSEQI +REMARK 525 HOH A2003 DISTANCE = 5.89 ANGSTROMS +REMARK 525 HOH A2023 DISTANCE = 6.11 ANGSTROMS +REMARK 800 +REMARK 800 SITE +REMARK 800 SITE_IDENTIFIER: AC1 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CT5 A1215 +REMARK 900 +REMARK 900 RELATED ENTRIES +REMARK 900 RELATED ID: 1A4H RELATED DB: PDB +REMARK 900 STRUCTURE OF THE N-TERMINAL DOMAIN OF THE YEAST HSP90 CHAPERONE IN +REMARK 900 COMPLEX WITH GELDANAMYCIN +REMARK 900 RELATED ID: 1AH6 RELATED DB: PDB +REMARK 900 STRUCTURE OF THE TETRAGONAL FORM OF THE N -TERMINAL DOMAIN OF THE +REMARK 900 YEAST HSP90 CHAPERONE +REMARK 900 RELATED ID: 1AH8 RELATED DB: PDB +REMARK 900 STRUCTURE OF THE ORTHORHOMBIC FORM OF THE N-TERMINAL DOMAIN OF THE +REMARK 900 YEAST HSP90 CHAPERONE +REMARK 900 RELATED ID: 1AM1 RELATED DB: PDB +REMARK 900 ATP BINDING SITE IN THE HSP90 MOLECULAR CHAPERONE +REMARK 900 RELATED ID: 1AMW RELATED DB: PDB +REMARK 900 ADP BINDING SITE IN THE HSP90 MOLECULAR CHAPERONE +REMARK 900 RELATED ID: 1BGQ RELATED DB: PDB +REMARK 900 RADICICOL BOUND TO THE ATP BINDING SITE OF THE N-TERMINAL DOMAIN OF +REMARK 900 THE YEAST HSP90 CHAPERONE +REMARK 900 RELATED ID: 1HK7 RELATED DB: PDB +REMARK 900 MIDDLE DOMAIN OF HSP90 +REMARK 900 RELATED ID: 1US7 RELATED DB: PDB +REMARK 900 COMPLEX OF HSP90 AND P50 +REMARK 900 RELATED ID: 1USU RELATED DB: PDB +REMARK 900 THE STRUCTURE OF THE COMPLEX BETWEEN AHA1 AND HSP90 +REMARK 900 RELATED ID: 1USV RELATED DB: PDB +REMARK 900 THE STRUCTURE OF THE COMPLEX BETWEEN AHA1 AND HSP90 +REMARK 900 RELATED ID: 2BRE RELATED DB: PDB +REMARK 900 STRUCTURE OF A HSP90 INHIBITOR BOUND TO THE N-TERMINUS OF YEAST +REMARK 900 HSP90. +DBREF 2BRC A 1 214 UNP P02829 HSP82_YEAST 1 214 +SEQRES 1 A 214 MET ALA SER GLU THR PHE GLU PHE GLN ALA GLU ILE THR +SEQRES 2 A 214 GLN LEU MET SER LEU ILE ILE ASN THR VAL TYR SER ASN +SEQRES 3 A 214 LYS GLU ILE PHE LEU ARG GLU LEU ILE SER ASN ALA SER +SEQRES 4 A 214 ASP ALA LEU ASP LYS ILE ARG TYR LYS SER LEU SER ASP +SEQRES 5 A 214 PRO LYS GLN LEU GLU THR GLU PRO ASP LEU PHE ILE ARG +SEQRES 6 A 214 ILE THR PRO LYS PRO GLU GLN LYS VAL LEU GLU ILE ARG +SEQRES 7 A 214 ASP SER GLY ILE GLY MET THR LYS ALA GLU LEU ILE ASN +SEQRES 8 A 214 ASN LEU GLY THR ILE ALA LYS SER GLY THR LYS ALA PHE +SEQRES 9 A 214 MET GLU ALA LEU SER ALA GLY ALA ASP VAL SER MET ILE +SEQRES 10 A 214 GLY GLN PHE GLY VAL GLY PHE TYR SER LEU PHE LEU VAL +SEQRES 11 A 214 ALA ASP ARG VAL GLN VAL ILE SER LYS SER ASN ASP ASP +SEQRES 12 A 214 GLU GLN TYR ILE TRP GLU SER ASN ALA GLY GLY SER PHE +SEQRES 13 A 214 THR VAL THR LEU ASP GLU VAL ASN GLU ARG ILE GLY ARG +SEQRES 14 A 214 GLY THR ILE LEU ARG LEU PHE LEU LYS ASP ASP GLN LEU +SEQRES 15 A 214 GLU TYR LEU GLU GLU LYS ARG ILE LYS GLU VAL ILE LYS +SEQRES 16 A 214 ARG HIS SER GLU PHE VAL ALA TYR PRO ILE GLN LEU VAL +SEQRES 17 A 214 VAL THR LYS GLU VAL GLU +HET CT5 A1215 26 +HETNAM CT5 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H- +HETNAM 2 CT5 PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL +FORMUL 2 CT5 C20 H20 N2 O4 +FORMUL 3 HOH *258(H2 O) +HELIX 1 1 GLN A 9 THR A 22 1 14 +HELIX 2 2 GLU A 28 LEU A 50 1 23 +HELIX 3 3 ASP A 52 GLU A 57 5 6 +HELIX 4 4 PRO A 70 GLN A 72 5 3 +HELIX 5 5 THR A 85 THR A 95 1 11 +HELIX 6 6 ALA A 97 GLY A 111 1 15 +HELIX 7 7 ASP A 113 GLY A 121 5 9 +HELIX 8 8 VAL A 122 LEU A 129 5 8 +HELIX 9 9 GLN A 181 LEU A 185 5 5 +HELIX 10 10 GLU A 186 SER A 198 1 13 +SHEET 1 AA 8 GLU A 4 GLU A 7 0 +SHEET 2 AA 8 SER A 155 LEU A 160 -1 O PHE A 156 N PHE A 6 +SHEET 3 AA 8 TYR A 146 SER A 150 -1 O ILE A 147 N THR A 159 +SHEET 4 AA 8 ALA A 131 LYS A 139 -1 O VAL A 134 N SER A 150 +SHEET 5 AA 8 GLY A 170 LEU A 177 -1 O GLY A 170 N LYS A 139 +SHEET 6 AA 8 VAL A 74 ASP A 79 -1 O LEU A 75 N LEU A 175 +SHEET 7 AA 8 ILE A 64 LYS A 69 -1 O ARG A 65 N ARG A 78 +SHEET 8 AA 8 ILE A 205 LEU A 207 1 O GLN A 206 N ILE A 66 +SITE 1 AC1 13 ASN A 37 ASP A 40 ALA A 41 ASP A 79 +SITE 2 AC1 13 ILE A 82 GLY A 83 MET A 84 LEU A 93 +SITE 3 AC1 13 PHE A 124 THR A 171 LEU A 173 HOH A2137 +SITE 4 AC1 13 HOH A2258 +CRYST1 74.001 74.001 110.792 90.00 90.00 90.00 P 43 2 2 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 0.013513 0.000000 0.000000 0.00000 +SCALE2 0.000000 0.013513 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.009026 0.00000 +ATOM 1 N MET A 1 33.050 12.973 3.916 1.00 39.39 N +ATOM 2 CA MET A 1 32.080 14.100 3.862 1.00 38.29 C +ATOM 3 C MET A 1 30.953 13.936 4.885 1.00 37.36 C +ATOM 4 O MET A 1 30.838 12.911 5.590 1.00 37.93 O +ATOM 5 CB MET A 1 31.526 14.308 2.438 1.00 38.85 C +ATOM 6 N ALA A 2 30.143 14.975 4.991 1.00 35.49 N +ATOM 7 CA ALA A 2 29.061 14.961 5.946 1.00 33.10 C +ATOM 8 C ALA A 2 27.916 14.113 5.410 1.00 31.03 C +ATOM 9 O ALA A 2 27.625 14.096 4.218 1.00 30.48 O +ATOM 10 CB ALA A 2 28.585 16.359 6.229 1.00 33.84 C +ATOM 11 N SER A 3 27.291 13.413 6.329 1.00 28.88 N +ATOM 12 CA SER A 3 26.114 12.628 6.050 1.00 26.78 C +ATOM 13 C SER A 3 24.897 13.548 6.013 1.00 25.46 C +ATOM 14 O SER A 3 24.903 14.616 6.635 1.00 27.72 O +ATOM 15 CB SER A 3 25.930 11.628 7.186 1.00 26.97 C +ATOM 16 OG SER A 3 27.070 10.778 7.297 1.00 29.95 O +ATOM 17 N GLU A 4 23.863 13.159 5.271 1.00 22.40 N +ATOM 18 CA GLU A 4 22.588 13.858 5.311 1.00 21.11 C +ATOM 19 C GLU A 4 21.595 12.891 5.949 1.00 20.34 C +ATOM 20 O GLU A 4 21.680 11.672 5.722 1.00 18.50 O +ATOM 21 CB GLU A 4 22.116 14.172 3.908 1.00 21.46 C +ATOM 22 CG GLU A 4 22.892 15.306 3.261 1.00 26.09 C +ATOM 23 CD GLU A 4 22.630 15.384 1.769 1.00 32.97 C +ATOM 24 OE1 GLU A 4 21.465 15.617 1.387 1.00 38.16 O +ATOM 25 OE2 GLU A 4 23.584 15.218 0.979 1.00 38.74 O +ATOM 26 N THR A 5 20.671 13.426 6.740 1.00 19.30 N +ATOM 27 CA THR A 5 19.715 12.600 7.462 1.00 19.48 C +ATOM 28 C THR A 5 18.312 12.789 6.889 1.00 19.54 C +ATOM 29 O THR A 5 17.901 13.921 6.561 1.00 20.44 O +ATOM 30 CB THR A 5 19.775 12.951 8.950 1.00 19.50 C +ATOM 31 OG1 THR A 5 21.094 12.635 9.456 1.00 22.43 O +ATOM 32 CG2 THR A 5 18.817 12.038 9.749 1.00 20.59 C +ATOM 33 N PHE A 6 17.570 11.685 6.771 1.00 17.16 N +ATOM 34 CA PHE A 6 16.219 11.691 6.196 1.00 18.00 C +ATOM 35 C PHE A 6 15.277 10.891 7.072 1.00 18.44 C +ATOM 36 O PHE A 6 15.706 9.976 7.751 1.00 19.31 O +ATOM 37 CB PHE A 6 16.222 11.038 4.820 1.00 18.96 C +ATOM 38 CG PHE A 6 17.102 11.720 3.856 1.00 18.53 C +ATOM 39 CD1 PHE A 6 18.460 11.409 3.840 1.00 19.17 C +ATOM 40 CD2 PHE A 6 16.606 12.683 2.970 1.00 20.58 C +ATOM 41 CE1 PHE A 6 19.305 12.036 2.947 1.00 20.28 C +ATOM 42 CE2 PHE A 6 17.477 13.329 2.083 1.00 20.49 C +ATOM 43 CZ PHE A 6 18.835 12.997 2.105 1.00 18.85 C +ATOM 44 N GLU A 7 14.000 11.235 7.054 1.00 19.84 N +ATOM 45 CA GLU A 7 13.026 10.478 7.815 1.00 20.66 C +ATOM 46 C GLU A 7 12.367 9.406 6.945 1.00 18.60 C +ATOM 47 O GLU A 7 11.979 9.660 5.773 1.00 19.08 O +ATOM 48 CB GLU A 7 11.936 11.421 8.358 1.00 22.17 C +ATOM 49 CG GLU A 7 11.461 11.020 9.746 1.00 31.05 C +ATOM 50 CD GLU A 7 10.354 11.905 10.307 1.00 38.00 C +ATOM 51 OE1 GLU A 7 10.102 13.015 9.752 1.00 42.43 O +ATOM 52 OE2 GLU A 7 9.709 11.470 11.301 1.00 42.74 O +ATOM 53 N PHE A 8 12.185 8.203 7.495 1.00 17.76 N +ATOM 54 CA PHE A 8 11.420 7.180 6.764 1.00 16.56 C +ATOM 55 C PHE A 8 9.939 7.518 6.766 1.00 16.37 C +ATOM 56 O PHE A 8 9.451 8.139 7.723 1.00 17.80 O +ATOM 57 CB PHE A 8 11.434 5.827 7.525 1.00 15.52 C +ATOM 58 CG PHE A 8 12.691 5.033 7.334 1.00 14.96 C +ATOM 59 CD1 PHE A 8 13.717 5.136 8.248 1.00 15.44 C +ATOM 60 CD2 PHE A 8 12.796 4.137 6.278 1.00 14.37 C +ATOM 61 CE1 PHE A 8 14.905 4.424 8.076 1.00 15.27 C +ATOM 62 CE2 PHE A 8 13.944 3.411 6.109 1.00 16.20 C +ATOM 63 CZ PHE A 8 14.987 3.529 7.018 1.00 14.18 C +ATOM 64 N GLN A 9 9.228 7.080 5.743 1.00 17.29 N +ATOM 65 CA GLN A 9 7.761 7.073 5.824 1.00 18.07 C +ATOM 66 C GLN A 9 7.390 6.260 7.074 1.00 18.98 C +ATOM 67 O GLN A 9 7.955 5.180 7.321 1.00 17.09 O +ATOM 68 CB GLN A 9 7.110 6.478 4.582 1.00 19.54 C +ATOM 69 CG GLN A 9 7.297 7.306 3.341 1.00 25.55 C +ATOM 70 CD GLN A 9 6.715 8.695 3.500 1.00 36.08 C +ATOM 71 OE1 GLN A 9 5.859 8.919 4.358 1.00 40.04 O +ATOM 72 NE2 GLN A 9 7.172 9.632 2.670 1.00 39.83 N +ATOM 73 N ALA A 10 6.427 6.741 7.875 1.00 18.03 N +ATOM 74 CA ALA A 10 6.229 6.140 9.195 1.00 18.26 C +ATOM 75 C ALA A 10 5.871 4.663 9.159 1.00 16.53 C +ATOM 76 O ALA A 10 6.261 3.930 10.041 1.00 15.94 O +ATOM 77 CB ALA A 10 5.146 6.919 9.974 1.00 18.39 C +ATOM 78 N GLU A 11 5.145 4.237 8.138 1.00 16.79 N +ATOM 79 CA GLU A 11 4.766 2.820 8.081 1.00 17.31 C +ATOM 80 C GLU A 11 5.978 1.910 7.879 1.00 16.34 C +ATOM 81 O GLU A 11 5.963 0.767 8.326 1.00 15.78 O +ATOM 82 CB GLU A 11 3.729 2.560 6.986 1.00 17.95 C +ATOM 83 CG GLU A 11 2.392 3.203 7.340 1.00 22.32 C +ATOM 84 CD GLU A 11 2.314 4.667 6.971 1.00 29.15 C +ATOM 85 OE1 GLU A 11 3.332 5.274 6.491 1.00 28.32 O +ATOM 86 OE2 GLU A 11 1.201 5.223 7.169 1.00 32.62 O +ATOM 87 N ILE A 12 7.024 2.412 7.229 1.00 16.67 N +ATOM 88 CA ILE A 12 8.258 1.607 7.104 1.00 15.50 C +ATOM 89 C ILE A 12 8.935 1.466 8.464 1.00 14.39 C +ATOM 90 O ILE A 12 9.411 0.400 8.826 1.00 14.97 O +ATOM 91 CB ILE A 12 9.201 2.230 6.076 1.00 15.30 C +ATOM 92 CG1 ILE A 12 8.477 2.372 4.738 1.00 16.65 C +ATOM 93 CG2 ILE A 12 10.476 1.327 5.877 1.00 16.74 C +ATOM 94 CD1 ILE A 12 9.313 3.089 3.666 1.00 16.80 C +ATOM 95 N THR A 13 8.939 2.548 9.250 1.00 13.97 N +ATOM 96 CA THR A 13 9.480 2.509 10.589 1.00 14.12 C +ATOM 97 C THR A 13 8.682 1.506 11.448 1.00 14.40 C +ATOM 98 O THR A 13 9.270 0.766 12.236 1.00 14.26 O +ATOM 99 CB THR A 13 9.360 3.911 11.197 1.00 14.71 C +ATOM 100 OG1 THR A 13 10.101 4.812 10.346 1.00 17.51 O +ATOM 101 CG2 THR A 13 10.061 3.970 12.538 1.00 15.96 C +ATOM 102 N GLN A 14 7.369 1.489 11.288 1.00 14.19 N +ATOM 103 CA GLN A 14 6.547 0.490 11.976 1.00 14.43 C +ATOM 104 C GLN A 14 6.941 -0.922 11.575 1.00 14.53 C +ATOM 105 O GLN A 14 7.160 -1.773 12.431 1.00 14.71 O +ATOM 106 CB GLN A 14 5.073 0.698 11.679 1.00 14.06 C +ATOM 107 CG GLN A 14 4.571 2.042 12.200 1.00 16.56 C +ATOM 108 CD GLN A 14 3.131 2.332 11.834 1.00 20.58 C +ATOM 109 OE1 GLN A 14 2.411 1.446 11.349 1.00 22.79 O +ATOM 110 NE2 GLN A 14 2.693 3.561 12.081 1.00 21.20 N +ATOM 111 N LEU A 15 7.094 -1.151 10.275 1.00 15.20 N +ATOM 112 CA LEU A 15 7.469 -2.503 9.837 1.00 15.41 C +ATOM 113 C LEU A 15 8.837 -2.917 10.374 1.00 15.73 C +ATOM 114 O LEU A 15 9.035 -4.039 10.865 1.00 14.31 O +ATOM 115 CB LEU A 15 7.370 -2.639 8.311 1.00 16.07 C +ATOM 116 CG LEU A 15 7.710 -4.099 7.905 1.00 17.62 C +ATOM 117 CD1 LEU A 15 6.805 -5.170 8.555 1.00 19.96 C +ATOM 118 CD2 LEU A 15 7.693 -4.207 6.394 1.00 22.75 C +ATOM 119 N MET A 16 9.801 -2.009 10.301 1.00 14.02 N +ATOM 120 CA MET A 16 11.142 -2.365 10.806 1.00 14.70 C +ATOM 121 C MET A 16 11.125 -2.749 12.270 1.00 14.80 C +ATOM 122 O MET A 16 11.873 -3.626 12.697 1.00 16.45 O +ATOM 123 CB MET A 16 12.140 -1.228 10.586 1.00 15.72 C +ATOM 124 CG MET A 16 12.434 -1.027 9.103 1.00 15.71 C +ATOM 125 SD MET A 16 13.743 0.161 8.798 1.00 14.62 S +ATOM 126 CE MET A 16 13.037 1.668 9.384 1.00 17.53 C +ATOM 127 N SER A 17 10.343 -2.009 13.045 1.00 15.41 N +ATOM 128 CA SER A 17 10.215 -2.248 14.485 1.00 16.73 C +ATOM 129 C SER A 17 9.645 -3.639 14.738 1.00 16.08 C +ATOM 130 O SER A 17 10.178 -4.379 15.584 1.00 18.39 O +ATOM 131 CB SER A 17 9.303 -1.172 15.113 1.00 17.08 C +ATOM 132 OG SER A 17 9.231 -1.370 16.546 1.00 20.25 O +ATOM 133 N LEU A 18 8.603 -4.007 14.009 1.00 17.24 N +ATOM 134 CA LEU A 18 7.993 -5.343 14.145 1.00 17.40 C +ATOM 135 C LEU A 18 8.999 -6.439 13.809 1.00 17.57 C +ATOM 136 O LEU A 18 9.127 -7.436 14.524 1.00 19.19 O +ATOM 137 CB LEU A 18 6.757 -5.487 13.252 1.00 18.58 C +ATOM 138 CG LEU A 18 5.539 -4.634 13.612 1.00 21.34 C +ATOM 139 CD1 LEU A 18 4.408 -4.815 12.618 1.00 23.10 C +ATOM 140 CD2 LEU A 18 5.097 -5.086 15.037 1.00 23.09 C +ATOM 141 N ILE A 19 9.801 -6.213 12.768 1.00 16.55 N +ATOM 142 CA ILE A 19 10.680 -7.277 12.291 1.00 15.73 C +ATOM 143 C ILE A 19 11.904 -7.436 13.176 1.00 16.36 C +ATOM 144 O ILE A 19 12.377 -8.523 13.422 1.00 16.63 O +ATOM 145 CB ILE A 19 11.133 -6.976 10.845 1.00 14.90 C +ATOM 146 CG1 ILE A 19 9.936 -7.046 9.942 1.00 14.03 C +ATOM 147 CG2 ILE A 19 12.211 -7.997 10.371 1.00 16.14 C +ATOM 148 CD1 ILE A 19 10.251 -6.792 8.496 1.00 19.55 C +ATOM 149 N ILE A 20 12.510 -6.307 13.585 1.00 16.30 N +ATOM 150 CA ILE A 20 13.705 -6.384 14.410 1.00 16.06 C +ATOM 151 C ILE A 20 13.364 -7.000 15.756 1.00 17.71 C +ATOM 152 O ILE A 20 14.210 -7.635 16.362 1.00 18.45 O +ATOM 153 CB ILE A 20 14.446 -5.021 14.561 1.00 17.18 C +ATOM 154 CG1 ILE A 20 15.902 -5.254 14.988 1.00 16.16 C +ATOM 155 CG2 ILE A 20 13.671 -4.065 15.543 1.00 18.19 C +ATOM 156 CD1 ILE A 20 16.736 -3.966 15.023 1.00 19.08 C +ATOM 157 N ASN A 21 12.111 -6.837 16.183 1.00 18.15 N +ATOM 158 CA ASN A 21 11.735 -7.389 17.489 1.00 20.14 C +ATOM 159 C ASN A 21 11.055 -8.749 17.473 1.00 21.10 C +ATOM 160 O ASN A 21 10.930 -9.372 18.538 1.00 22.19 O +ATOM 161 CB ASN A 21 10.848 -6.376 18.245 1.00 19.88 C +ATOM 162 CG ASN A 21 11.635 -5.173 18.763 1.00 19.89 C +ATOM 163 OD1 ASN A 21 12.554 -5.326 19.584 1.00 26.86 O +ATOM 164 ND2 ASN A 21 11.325 -3.977 18.255 1.00 21.02 N +ATOM 165 N THR A 22 10.597 -9.236 16.315 1.00 20.09 N +ATOM 166 CA THR A 22 9.792 -10.438 16.337 1.00 20.83 C +ATOM 167 C THR A 22 10.554 -11.666 16.755 1.00 21.40 C +ATOM 168 O THR A 22 11.758 -11.820 16.475 1.00 20.89 O +ATOM 169 CB THR A 22 9.130 -10.655 15.002 1.00 21.58 C +ATOM 170 OG1 THR A 22 8.375 -11.870 15.047 1.00 21.08 O +ATOM 171 CG2 THR A 22 10.194 -10.923 13.921 1.00 20.57 C +ATOM 172 N VAL A 23 9.836 -12.584 17.401 1.00 21.53 N +ATOM 173 CA VAL A 23 10.480 -13.833 17.786 1.00 22.16 C +ATOM 174 C VAL A 23 10.234 -14.961 16.787 1.00 22.54 C +ATOM 175 O VAL A 23 10.479 -16.119 17.085 1.00 22.96 O +ATOM 176 CB VAL A 23 10.118 -14.284 19.247 1.00 22.59 C +ATOM 177 CG1 VAL A 23 10.649 -13.294 20.267 1.00 23.39 C +ATOM 178 CG2 VAL A 23 8.631 -14.518 19.381 1.00 24.37 C +ATOM 179 N TYR A 24 9.757 -14.616 15.591 1.00 21.82 N +ATOM 180 CA TYR A 24 9.594 -15.556 14.468 1.00 22.38 C +ATOM 181 C TYR A 24 10.749 -16.555 14.358 1.00 22.68 C +ATOM 182 O TYR A 24 11.929 -16.165 14.391 1.00 24.00 O +ATOM 183 CB TYR A 24 9.524 -14.715 13.173 1.00 22.24 C +ATOM 184 CG TYR A 24 9.316 -15.501 11.903 1.00 22.63 C +ATOM 185 CD1 TYR A 24 8.089 -16.162 11.643 1.00 22.57 C +ATOM 186 CD2 TYR A 24 10.332 -15.603 10.963 1.00 20.99 C +ATOM 187 CE1 TYR A 24 7.899 -16.860 10.471 1.00 21.70 C +ATOM 188 CE2 TYR A 24 10.157 -16.316 9.787 1.00 23.00 C +ATOM 189 CZ TYR A 24 8.944 -16.941 9.548 1.00 23.48 C +ATOM 190 OH TYR A 24 8.760 -17.642 8.390 1.00 23.07 O +ATOM 191 N SER A 25 10.431 -17.835 14.208 1.00 23.15 N +ATOM 192 CA SER A 25 11.454 -18.855 14.244 1.00 25.14 C +ATOM 193 C SER A 25 12.383 -18.922 13.024 1.00 24.97 C +ATOM 194 O SER A 25 13.599 -19.047 13.167 1.00 27.74 O +ATOM 195 CB SER A 25 10.823 -20.237 14.485 1.00 25.30 C +ATOM 196 OG SER A 25 10.036 -20.633 13.378 1.00 31.33 O +ATOM 197 N ASN A 26 11.798 -18.803 11.838 1.00 23.87 N +ATOM 198 CA ASN A 26 12.496 -19.085 10.593 1.00 22.96 C +ATOM 199 C ASN A 26 13.247 -17.877 10.025 1.00 21.23 C +ATOM 200 O ASN A 26 12.992 -17.475 8.889 1.00 21.66 O +ATOM 201 CB ASN A 26 11.544 -19.663 9.550 1.00 24.64 C +ATOM 202 CG ASN A 26 12.270 -20.539 8.497 1.00 28.78 C +ATOM 203 OD1 ASN A 26 13.306 -21.164 8.787 1.00 38.08 O +ATOM 204 ND2 ASN A 26 11.720 -20.593 7.290 1.00 36.26 N +ATOM 205 N LYS A 27 14.176 -17.357 10.812 1.00 20.46 N +ATOM 206 CA LYS A 27 14.887 -16.108 10.416 1.00 19.75 C +ATOM 207 C LYS A 27 15.671 -16.267 9.129 1.00 19.93 C +ATOM 208 O LYS A 27 15.891 -15.253 8.412 1.00 17.92 O +ATOM 209 CB LYS A 27 15.768 -15.579 11.552 1.00 19.28 C +ATOM 210 CG LYS A 27 14.969 -15.026 12.730 1.00 22.26 C +ATOM 211 CD LYS A 27 15.824 -14.970 13.974 1.00 27.88 C +ATOM 212 CE LYS A 27 15.074 -14.344 15.172 1.00 32.92 C +ATOM 213 NZ LYS A 27 15.235 -12.881 15.161 1.00 27.85 N +ATOM 214 N GLU A 28 16.016 -17.502 8.765 1.00 19.23 N +ATOM 215 CA GLU A 28 16.848 -17.692 7.578 1.00 18.59 C +ATOM 216 C GLU A 28 16.212 -17.196 6.255 1.00 19.16 C +ATOM 217 O GLU A 28 16.907 -17.053 5.241 1.00 18.42 O +ATOM 218 CB GLU A 28 17.256 -19.175 7.445 1.00 19.75 C +ATOM 219 CG GLU A 28 16.147 -20.029 6.898 1.00 21.64 C +ATOM 220 CD GLU A 28 16.495 -21.511 6.935 1.00 27.68 C +ATOM 221 OE1 GLU A 28 17.064 -21.954 7.950 1.00 31.50 O +ATOM 222 OE2 GLU A 28 16.189 -22.218 5.965 1.00 29.17 O +ATOM 223 N ILE A 29 14.903 -16.924 6.253 1.00 18.52 N +ATOM 224 CA ILE A 29 14.232 -16.474 5.048 1.00 19.25 C +ATOM 225 C ILE A 29 14.761 -15.121 4.554 1.00 16.72 C +ATOM 226 O ILE A 29 14.521 -14.730 3.416 1.00 17.64 O +ATOM 227 CB ILE A 29 12.685 -16.398 5.258 1.00 21.15 C +ATOM 228 CG1 ILE A 29 12.322 -15.367 6.301 1.00 23.38 C +ATOM 229 CG2 ILE A 29 12.130 -17.761 5.592 1.00 24.43 C +ATOM 230 CD1 ILE A 29 11.831 -14.115 5.693 1.00 30.18 C +ATOM 231 N PHE A 30 15.473 -14.416 5.409 1.00 15.77 N +ATOM 232 CA PHE A 30 15.999 -13.123 4.971 1.00 15.38 C +ATOM 233 C PHE A 30 16.868 -13.300 3.733 1.00 14.93 C +ATOM 234 O PHE A 30 16.874 -12.453 2.841 1.00 14.87 O +ATOM 235 CB PHE A 30 16.804 -12.414 6.068 1.00 14.77 C +ATOM 236 CG PHE A 30 18.227 -12.889 6.186 1.00 15.59 C +ATOM 237 CD1 PHE A 30 19.266 -12.200 5.563 1.00 15.68 C +ATOM 238 CD2 PHE A 30 18.526 -14.040 6.899 1.00 16.71 C +ATOM 239 CE1 PHE A 30 20.573 -12.675 5.658 1.00 15.08 C +ATOM 240 CE2 PHE A 30 19.818 -14.529 6.997 1.00 17.37 C +ATOM 241 CZ PHE A 30 20.876 -13.831 6.366 1.00 16.40 C +ATOM 242 N LEU A 31 17.628 -14.392 3.701 1.00 14.51 N +ATOM 243 CA LEU A 31 18.619 -14.550 2.601 1.00 14.88 C +ATOM 244 C LEU A 31 17.935 -14.729 1.252 1.00 15.81 C +ATOM 245 O LEU A 31 18.366 -14.182 0.246 1.00 15.41 O +ATOM 246 CB LEU A 31 19.615 -15.677 2.935 1.00 14.46 C +ATOM 247 CG LEU A 31 20.798 -15.661 1.967 1.00 16.52 C +ATOM 248 CD1 LEU A 31 21.592 -14.382 2.076 1.00 18.11 C +ATOM 249 CD2 LEU A 31 21.707 -16.842 2.335 1.00 19.15 C +ATOM 250 N ARG A 32 16.866 -15.510 1.217 1.00 14.66 N +ATOM 251 CA ARG A 32 16.105 -15.591 -0.015 1.00 15.94 C +ATOM 252 C ARG A 32 15.599 -14.266 -0.527 1.00 15.08 C +ATOM 253 O ARG A 32 15.628 -13.961 -1.707 1.00 14.59 O +ATOM 254 CB ARG A 32 14.931 -16.544 0.192 1.00 17.02 C +ATOM 255 CG ARG A 32 14.060 -16.647 -1.006 1.00 21.60 C +ATOM 256 N GLU A 33 15.102 -13.432 0.375 1.00 14.07 N +ATOM 257 CA GLU A 33 14.563 -12.176 -0.092 1.00 13.86 C +ATOM 258 C GLU A 33 15.666 -11.268 -0.622 1.00 12.47 C +ATOM 259 O GLU A 33 15.479 -10.556 -1.570 1.00 14.44 O +ATOM 260 CB GLU A 33 13.825 -11.436 1.033 1.00 14.67 C +ATOM 261 CG GLU A 33 12.642 -12.229 1.563 1.00 17.13 C +ATOM 262 CD GLU A 33 11.572 -12.404 0.510 1.00 20.17 C +ATOM 263 OE1 GLU A 33 11.467 -11.604 -0.413 1.00 20.09 O +ATOM 264 OE2 GLU A 33 10.889 -13.467 0.567 1.00 24.99 O +ATOM 265 N LEU A 34 16.824 -11.287 0.015 1.00 13.39 N +ATOM 266 CA LEU A 34 17.891 -10.392 -0.456 1.00 12.89 C +ATOM 267 C LEU A 34 18.503 -10.935 -1.771 1.00 12.50 C +ATOM 268 O LEU A 34 18.916 -10.154 -2.649 1.00 12.65 O +ATOM 269 CB LEU A 34 18.940 -10.227 0.644 1.00 12.93 C +ATOM 270 CG LEU A 34 18.466 -9.646 1.990 1.00 12.89 C +ATOM 271 CD1 LEU A 34 19.716 -9.397 2.845 1.00 14.02 C +ATOM 272 CD2 LEU A 34 17.688 -8.346 1.788 1.00 13.51 C +ATOM 273 N ILE A 35 18.556 -12.262 -1.921 1.00 12.47 N +ATOM 274 CA ILE A 35 19.039 -12.848 -3.183 1.00 12.88 C +ATOM 275 C ILE A 35 18.034 -12.523 -4.304 1.00 13.04 C +ATOM 276 O ILE A 35 18.399 -12.159 -5.407 1.00 13.57 O +ATOM 277 CB ILE A 35 19.287 -14.370 -3.030 1.00 12.90 C +ATOM 278 CG1 ILE A 35 20.522 -14.589 -2.177 1.00 13.18 C +ATOM 279 CG2 ILE A 35 19.378 -15.023 -4.483 1.00 12.63 C +ATOM 280 CD1 ILE A 35 20.810 -16.071 -1.854 1.00 16.31 C +ATOM 281 N SER A 36 16.764 -12.596 -3.974 1.00 14.35 N +ATOM 282 CA SER A 36 15.734 -12.221 -4.937 1.00 13.99 C +ATOM 283 C SER A 36 15.874 -10.755 -5.382 1.00 14.51 C +ATOM 284 O SER A 36 15.782 -10.423 -6.584 1.00 14.23 O +ATOM 285 CB SER A 36 14.358 -12.432 -4.293 1.00 16.17 C +ATOM 286 OG SER A 36 13.375 -12.084 -5.239 1.00 21.10 O +ATOM 287 N ASN A 37 16.092 -9.845 -4.422 1.00 13.05 N +ATOM 288 CA ASN A 37 16.265 -8.459 -4.810 1.00 12.99 C +ATOM 289 C ASN A 37 17.497 -8.223 -5.690 1.00 13.12 C +ATOM 290 O ASN A 37 17.456 -7.431 -6.621 1.00 13.24 O +ATOM 291 CB ASN A 37 16.388 -7.582 -3.559 1.00 13.52 C +ATOM 292 CG ASN A 37 15.069 -7.371 -2.840 1.00 17.86 C +ATOM 293 OD1 ASN A 37 15.033 -6.613 -1.866 1.00 23.35 O +ATOM 294 ND2 ASN A 37 14.028 -8.001 -3.271 1.00 16.49 N +ATOM 295 N ALA A 38 18.584 -8.907 -5.326 1.00 12.77 N +ATOM 296 CA ALA A 38 19.815 -8.876 -6.125 1.00 13.02 C +ATOM 297 C ALA A 38 19.535 -9.340 -7.553 1.00 12.05 C +ATOM 298 O ALA A 38 19.988 -8.695 -8.507 1.00 12.25 O +ATOM 299 CB ALA A 38 20.902 -9.742 -5.476 1.00 13.69 C +ATOM 300 N SER A 39 18.824 -10.448 -7.656 1.00 13.06 N +ATOM 301 CA SER A 39 18.500 -11.003 -8.988 1.00 12.93 C +ATOM 302 C SER A 39 17.668 -10.003 -9.769 1.00 13.20 C +ATOM 303 O SER A 39 17.896 -9.778 -10.955 1.00 13.96 O +ATOM 304 CB SER A 39 17.768 -12.340 -8.805 1.00 14.53 C +ATOM 305 OG SER A 39 17.439 -12.927 -10.093 1.00 17.61 O +ATOM 306 N ASP A 40 16.714 -9.364 -9.110 1.00 13.40 N +ATOM 307 CA ASP A 40 15.893 -8.381 -9.796 1.00 14.26 C +ATOM 308 C ASP A 40 16.747 -7.228 -10.322 1.00 14.50 C +ATOM 309 O ASP A 40 16.553 -6.715 -11.410 1.00 13.85 O +ATOM 310 CB ASP A 40 14.834 -7.840 -8.854 1.00 16.11 C +ATOM 311 CG ASP A 40 13.750 -8.871 -8.539 1.00 20.50 C +ATOM 312 OD1 ASP A 40 13.700 -9.955 -9.196 1.00 26.06 O +ATOM 313 OD2 ASP A 40 12.878 -8.665 -7.660 1.00 26.67 O +ATOM 314 N ALA A 41 17.719 -6.761 -9.513 1.00 12.23 N +ATOM 315 CA ALA A 41 18.537 -5.647 -9.954 1.00 11.86 C +ATOM 316 C ALA A 41 19.427 -6.029 -11.116 1.00 12.19 C +ATOM 317 O ALA A 41 19.742 -5.187 -11.971 1.00 12.46 O +ATOM 318 CB ALA A 41 19.432 -5.156 -8.748 1.00 13.68 C +ATOM 319 N LEU A 42 19.865 -7.290 -11.128 1.00 11.91 N +ATOM 320 CA LEU A 42 20.674 -7.797 -12.243 1.00 11.90 C +ATOM 321 C LEU A 42 19.749 -7.920 -13.504 1.00 11.89 C +ATOM 322 O LEU A 42 20.170 -7.626 -14.625 1.00 13.86 O +ATOM 323 CB LEU A 42 21.217 -9.177 -11.867 1.00 11.79 C +ATOM 324 CG LEU A 42 22.425 -9.047 -10.930 1.00 10.59 C +ATOM 325 CD1 LEU A 42 22.603 -10.336 -10.157 1.00 10.82 C +ATOM 326 CD2 LEU A 42 23.702 -8.749 -11.716 1.00 12.07 C +ATOM 327 N ASP A 43 18.505 -8.314 -13.300 1.00 12.39 N +ATOM 328 CA ASP A 43 17.550 -8.346 -14.413 1.00 14.12 C +ATOM 329 C ASP A 43 17.472 -6.988 -15.010 1.00 14.73 C +ATOM 330 O ASP A 43 17.430 -6.823 -16.223 1.00 14.72 O +ATOM 331 CB ASP A 43 16.183 -8.851 -13.984 1.00 14.76 C +ATOM 332 CG ASP A 43 16.116 -10.337 -13.724 1.00 15.12 C +ATOM 333 OD1 ASP A 43 15.049 -10.695 -13.145 1.00 19.52 O +ATOM 334 OD2 ASP A 43 17.016 -11.183 -14.007 1.00 16.95 O +ATOM 335 N LYS A 44 17.408 -5.979 -14.150 1.00 13.53 N +ATOM 336 CA LYS A 44 17.230 -4.615 -14.651 1.00 14.22 C +ATOM 337 C LYS A 44 18.400 -4.117 -15.496 1.00 14.37 C +ATOM 338 O LYS A 44 18.200 -3.518 -16.552 1.00 14.29 O +ATOM 339 CB LYS A 44 16.846 -3.598 -13.544 1.00 14.30 C +ATOM 340 CG LYS A 44 15.539 -3.893 -12.801 1.00 20.28 C +ATOM 341 CD LYS A 44 14.353 -4.070 -13.683 1.00 29.20 C +ATOM 342 CE LYS A 44 13.036 -3.998 -12.860 1.00 34.00 C +ATOM 343 NZ LYS A 44 12.369 -5.335 -12.692 1.00 35.02 N +ATOM 344 N ILE A 45 19.626 -4.362 -15.059 1.00 12.95 N +ATOM 345 CA ILE A 45 20.735 -3.896 -15.872 1.00 14.59 C +ATOM 346 C ILE A 45 20.852 -4.701 -17.175 1.00 14.56 C +ATOM 347 O ILE A 45 21.233 -4.101 -18.198 1.00 15.02 O +ATOM 348 CB ILE A 45 22.056 -3.855 -15.090 1.00 14.32 C +ATOM 349 CG1 ILE A 45 23.162 -3.181 -15.927 1.00 15.55 C +ATOM 350 CG2 ILE A 45 22.423 -5.236 -14.629 1.00 16.09 C +ATOM 351 CD1 ILE A 45 22.910 -1.689 -16.070 1.00 18.20 C +ATOM 352 N ARG A 46 20.508 -5.989 -17.141 1.00 14.66 N +ATOM 353 CA ARG A 46 20.579 -6.808 -18.364 1.00 16.20 C +ATOM 354 C ARG A 46 19.556 -6.247 -19.347 1.00 15.98 C +ATOM 355 O ARG A 46 19.843 -6.064 -20.535 1.00 16.23 O +ATOM 356 CB ARG A 46 20.245 -8.253 -18.050 1.00 17.46 C +ATOM 357 CG ARG A 46 20.530 -9.253 -19.145 1.00 24.26 C +ATOM 358 CD ARG A 46 20.930 -10.638 -18.524 1.00 28.56 C +ATOM 359 NE ARG A 46 19.873 -11.086 -17.618 1.00 33.89 N +ATOM 360 CZ ARG A 46 18.778 -11.691 -18.032 1.00 33.07 C +ATOM 361 NH1 ARG A 46 18.636 -11.951 -19.332 1.00 35.89 N +ATOM 362 NH2 ARG A 46 17.837 -12.064 -17.170 1.00 33.67 N +ATOM 363 N TYR A 47 18.358 -5.990 -18.855 1.00 14.80 N +ATOM 364 CA TYR A 47 17.297 -5.490 -19.747 1.00 14.96 C +ATOM 365 C TYR A 47 17.651 -4.098 -20.298 1.00 14.96 C +ATOM 366 O TYR A 47 17.504 -3.809 -21.513 1.00 16.15 O +ATOM 367 CB TYR A 47 15.953 -5.448 -19.003 1.00 13.85 C +ATOM 368 CG TYR A 47 14.805 -5.177 -19.933 1.00 14.55 C +ATOM 369 CD1 TYR A 47 14.095 -6.205 -20.490 1.00 17.13 C +ATOM 370 CD2 TYR A 47 14.443 -3.880 -20.181 1.00 16.54 C +ATOM 371 CE1 TYR A 47 13.040 -5.905 -21.377 1.00 20.17 C +ATOM 372 CE2 TYR A 47 13.412 -3.580 -21.027 1.00 20.37 C +ATOM 373 CZ TYR A 47 12.735 -4.594 -21.596 1.00 19.46 C +ATOM 374 OH TYR A 47 11.705 -4.176 -22.427 1.00 27.15 O +ATOM 375 N LYS A 48 18.162 -3.216 -19.436 1.00 13.95 N +ATOM 376 CA LYS A 48 18.519 -1.879 -19.871 1.00 14.91 C +ATOM 377 C LYS A 48 19.582 -1.965 -20.949 1.00 15.86 C +ATOM 378 O LYS A 48 19.540 -1.200 -21.937 1.00 17.33 O +ATOM 379 CB LYS A 48 19.000 -1.017 -18.683 1.00 16.15 C +ATOM 380 CG LYS A 48 19.371 0.429 -19.050 1.00 17.06 C +ATOM 381 CD LYS A 48 19.813 1.160 -17.800 1.00 23.42 C +ATOM 382 CE LYS A 48 19.836 2.668 -17.965 1.00 28.37 C +ATOM 383 NZ LYS A 48 19.344 3.214 -16.637 1.00 30.37 N +ATOM 384 N SER A 49 20.498 -2.915 -20.810 1.00 15.95 N +ATOM 385 CA SER A 49 21.632 -3.040 -21.710 1.00 16.76 C +ATOM 386 C SER A 49 21.223 -3.556 -23.104 1.00 16.96 C +ATOM 387 O SER A 49 22.049 -3.487 -24.018 1.00 18.21 O +ATOM 388 CB SER A 49 22.712 -3.971 -21.115 1.00 19.00 C +ATOM 389 OG SER A 49 22.367 -5.349 -21.248 1.00 24.42 O +ATOM 390 N LEU A 50 20.009 -4.083 -23.243 1.00 17.32 N +ATOM 391 CA LEU A 50 19.537 -4.568 -24.555 1.00 17.68 C +ATOM 392 C LEU A 50 19.563 -3.447 -25.555 1.00 18.56 C +ATOM 393 O LEU A 50 19.818 -3.659 -26.718 1.00 19.54 O +ATOM 394 CB LEU A 50 18.087 -5.058 -24.466 1.00 17.57 C +ATOM 395 CG LEU A 50 17.910 -6.349 -23.712 1.00 17.37 C +ATOM 396 CD1 LEU A 50 16.418 -6.638 -23.599 1.00 21.58 C +ATOM 397 CD2 LEU A 50 18.650 -7.488 -24.415 1.00 22.19 C +ATOM 398 N SER A 51 19.301 -2.242 -25.088 1.00 18.17 N +ATOM 399 CA SER A 51 19.308 -1.058 -25.958 1.00 18.25 C +ATOM 400 C SER A 51 20.368 -0.026 -25.629 1.00 20.34 C +ATOM 401 O SER A 51 20.533 0.979 -26.326 1.00 21.20 O +ATOM 402 CB SER A 51 17.944 -0.380 -25.935 1.00 20.69 C +ATOM 403 OG SER A 51 16.959 -1.243 -26.460 1.00 22.34 O +ATOM 404 N ASP A 52 21.211 -0.319 -24.638 1.00 20.30 N +ATOM 405 CA ASP A 52 22.284 0.598 -24.236 1.00 20.67 C +ATOM 406 C ASP A 52 23.417 -0.314 -23.686 1.00 21.11 C +ATOM 407 O ASP A 52 23.678 -0.378 -22.482 1.00 20.46 O +ATOM 408 CB ASP A 52 21.731 1.542 -23.151 1.00 21.13 C +ATOM 409 CG ASP A 52 22.635 2.735 -22.863 1.00 21.46 C +ATOM 410 OD1 ASP A 52 23.785 2.778 -23.330 1.00 23.40 O +ATOM 411 OD2 ASP A 52 22.241 3.669 -22.139 1.00 26.89 O +ATOM 412 N PRO A 53 24.032 -1.080 -24.553 1.00 20.60 N +ATOM 413 CA PRO A 53 25.077 -2.043 -24.203 1.00 20.82 C +ATOM 414 C PRO A 53 26.261 -1.471 -23.397 1.00 21.27 C +ATOM 415 O PRO A 53 26.871 -2.219 -22.591 1.00 21.38 O +ATOM 416 CB PRO A 53 25.542 -2.563 -25.572 1.00 22.97 C +ATOM 417 CG PRO A 53 24.879 -1.646 -26.583 1.00 22.00 C +ATOM 418 CD PRO A 53 23.654 -1.169 -25.972 1.00 21.84 C +ATOM 419 N LYS A 54 26.569 -0.193 -23.565 1.00 21.87 N +ATOM 420 CA LYS A 54 27.712 0.367 -22.853 1.00 21.49 C +ATOM 421 C LYS A 54 27.440 0.332 -21.349 1.00 21.44 C +ATOM 422 O LYS A 54 28.371 0.388 -20.528 1.00 20.69 O +ATOM 423 CB LYS A 54 27.965 1.803 -23.276 1.00 22.79 C +ATOM 424 CG LYS A 54 29.345 2.276 -22.872 1.00 28.00 C +ATOM 425 N GLN A 55 26.180 0.202 -20.987 1.00 19.49 N +ATOM 426 CA GLN A 55 25.841 0.214 -19.554 1.00 18.45 C +ATOM 427 C GLN A 55 26.484 -0.922 -18.797 1.00 18.80 C +ATOM 428 O GLN A 55 26.635 -0.824 -17.555 1.00 17.82 O +ATOM 429 CB GLN A 55 24.329 0.202 -19.313 1.00 18.52 C +ATOM 430 CG GLN A 55 23.595 1.399 -19.882 1.00 19.34 C +ATOM 431 CD GLN A 55 23.429 2.547 -18.902 1.00 25.19 C +ATOM 432 OE1 GLN A 55 23.674 2.392 -17.696 1.00 23.31 O +ATOM 433 NE2 GLN A 55 22.977 3.692 -19.397 1.00 23.87 N +ATOM 434 N LEU A 56 26.775 -2.016 -19.475 1.00 17.43 N +ATOM 435 CA LEU A 56 27.393 -3.154 -18.815 1.00 17.45 C +ATOM 436 C LEU A 56 28.878 -2.947 -18.575 1.00 18.38 C +ATOM 437 O LEU A 56 29.459 -3.657 -17.754 1.00 19.36 O +ATOM 438 CB LEU A 56 27.215 -4.428 -19.654 1.00 18.46 C +ATOM 439 CG LEU A 56 25.807 -5.000 -19.689 1.00 18.40 C +ATOM 440 CD1 LEU A 56 25.687 -6.068 -20.820 1.00 22.89 C +ATOM 441 CD2 LEU A 56 25.490 -5.626 -18.309 1.00 22.83 C +ATOM 442 N GLU A 57 29.500 -2.003 -19.271 1.00 19.23 N +ATOM 443 CA GLU A 57 30.970 -1.890 -19.240 1.00 20.61 C +ATOM 444 C GLU A 57 31.592 -1.561 -17.889 1.00 20.46 C +ATOM 445 O GLU A 57 32.759 -1.873 -17.658 1.00 20.98 O +ATOM 446 CB GLU A 57 31.460 -0.893 -20.293 1.00 22.20 C +ATOM 447 CG GLU A 57 31.153 -1.356 -21.697 1.00 25.86 C +ATOM 448 CD GLU A 57 31.726 -0.397 -22.740 1.00 31.79 C +ATOM 449 OE1 GLU A 57 32.596 0.426 -22.388 1.00 35.41 O +ATOM 450 OE2 GLU A 57 31.303 -0.472 -23.912 1.00 36.24 O +ATOM 451 N THR A 58 30.803 -0.948 -17.009 1.00 18.87 N +ATOM 452 CA THR A 58 31.323 -0.612 -15.687 1.00 18.57 C +ATOM 453 C THR A 58 31.541 -1.826 -14.833 1.00 17.97 C +ATOM 454 O THR A 58 32.281 -1.768 -13.862 1.00 18.08 O +ATOM 455 CB THR A 58 30.380 0.313 -14.956 1.00 16.87 C +ATOM 456 OG1 THR A 58 29.037 -0.104 -15.221 1.00 17.30 O +ATOM 457 CG2 THR A 58 30.460 1.693 -15.554 1.00 19.24 C +ATOM 458 N GLU A 59 30.948 -2.952 -15.217 1.00 18.08 N +ATOM 459 CA GLU A 59 31.133 -4.223 -14.512 1.00 17.74 C +ATOM 460 C GLU A 59 30.465 -5.278 -15.358 1.00 18.87 C +ATOM 461 O GLU A 59 29.340 -5.693 -15.107 1.00 18.80 O +ATOM 462 CB GLU A 59 30.446 -4.174 -13.145 1.00 19.29 C +ATOM 463 CG GLU A 59 30.503 -5.516 -12.431 1.00 21.21 C +ATOM 464 CD GLU A 59 31.893 -6.104 -12.433 1.00 24.41 C +ATOM 465 OE1 GLU A 59 32.645 -5.796 -11.480 1.00 29.01 O +ATOM 466 OE2 GLU A 59 32.256 -6.862 -13.373 1.00 24.34 O +ATOM 467 N PRO A 60 31.236 -5.816 -16.300 1.00 18.63 N +ATOM 468 CA PRO A 60 30.693 -6.771 -17.261 1.00 19.32 C +ATOM 469 C PRO A 60 30.265 -8.084 -16.659 1.00 19.20 C +ATOM 470 O PRO A 60 29.477 -8.800 -17.276 1.00 21.25 O +ATOM 471 CB PRO A 60 31.862 -7.022 -18.236 1.00 19.50 C +ATOM 472 CG PRO A 60 32.881 -6.005 -17.936 1.00 21.70 C +ATOM 473 CD PRO A 60 32.672 -5.526 -16.503 1.00 19.71 C +ATOM 474 N ASP A 61 30.799 -8.435 -15.493 1.00 19.17 N +ATOM 475 CA ASP A 61 30.492 -9.706 -14.826 1.00 19.75 C +ATOM 476 C ASP A 61 29.175 -9.531 -14.026 1.00 19.06 C +ATOM 477 O ASP A 61 29.070 -8.618 -13.213 1.00 19.50 O +ATOM 478 CB ASP A 61 31.634 -10.065 -13.905 1.00 19.45 C +ATOM 479 CG ASP A 61 32.766 -10.796 -14.643 1.00 25.63 C +ATOM 480 OD1 ASP A 61 32.480 -11.291 -15.752 1.00 32.09 O +ATOM 481 OD2 ASP A 61 33.929 -10.846 -14.225 1.00 30.10 O +ATOM 482 N LEU A 62 28.200 -10.423 -14.281 1.00 17.71 N +ATOM 483 CA LEU A 62 26.872 -10.405 -13.599 1.00 16.84 C +ATOM 484 C LEU A 62 26.811 -11.503 -12.563 1.00 16.65 C +ATOM 485 O LEU A 62 26.804 -12.678 -12.901 1.00 17.45 O +ATOM 486 CB LEU A 62 25.729 -10.553 -14.595 1.00 17.76 C +ATOM 487 CG LEU A 62 25.738 -9.589 -15.774 1.00 19.97 C +ATOM 488 CD1 LEU A 62 24.442 -9.721 -16.546 1.00 24.98 C +ATOM 489 CD2 LEU A 62 25.902 -8.159 -15.283 1.00 24.27 C +ATOM 490 N PHE A 63 26.773 -11.121 -11.275 1.00 14.60 N +ATOM 491 CA PHE A 63 26.878 -12.095 -10.204 1.00 14.18 C +ATOM 492 C PHE A 63 26.203 -11.611 -8.922 1.00 12.23 C +ATOM 493 O PHE A 63 25.930 -10.413 -8.792 1.00 13.01 O +ATOM 494 CB PHE A 63 28.387 -12.375 -9.875 1.00 14.58 C +ATOM 495 CG PHE A 63 29.150 -11.134 -9.474 1.00 16.43 C +ATOM 496 CD1 PHE A 63 29.164 -10.714 -8.140 1.00 17.33 C +ATOM 497 CD2 PHE A 63 29.787 -10.349 -10.427 1.00 16.27 C +ATOM 498 CE1 PHE A 63 29.830 -9.560 -7.740 1.00 16.94 C +ATOM 499 CE2 PHE A 63 30.469 -9.164 -10.042 1.00 15.90 C +ATOM 500 CZ PHE A 63 30.486 -8.768 -8.681 1.00 17.80 C +ATOM 501 N ILE A 64 25.976 -12.569 -8.029 1.00 12.55 N +ATOM 502 CA ILE A 64 25.568 -12.290 -6.654 1.00 13.47 C +ATOM 503 C ILE A 64 26.701 -12.910 -5.817 1.00 14.61 C +ATOM 504 O ILE A 64 27.173 -14.025 -6.103 1.00 15.90 O +ATOM 505 CB ILE A 64 24.233 -12.954 -6.355 1.00 12.93 C +ATOM 506 CG1 ILE A 64 23.179 -12.381 -7.293 1.00 12.51 C +ATOM 507 CG2 ILE A 64 23.858 -12.751 -4.859 1.00 14.64 C +ATOM 508 CD1 ILE A 64 21.821 -13.108 -7.196 1.00 14.58 C +ATOM 509 N ARG A 65 27.182 -12.171 -4.815 1.00 13.37 N +ATOM 510 CA ARG A 65 28.352 -12.627 -4.070 1.00 13.72 C +ATOM 511 C ARG A 65 28.104 -12.417 -2.594 1.00 12.95 C +ATOM 512 O ARG A 65 27.690 -11.334 -2.176 1.00 13.38 O +ATOM 513 CB ARG A 65 29.597 -11.853 -4.532 1.00 13.58 C +ATOM 514 CG ARG A 65 30.881 -12.267 -3.777 1.00 15.26 C +ATOM 515 CD ARG A 65 32.138 -11.550 -4.320 1.00 18.55 C +ATOM 516 NE ARG A 65 32.254 -11.791 -5.760 1.00 20.69 N +ATOM 517 CZ ARG A 65 32.780 -10.952 -6.642 1.00 21.46 C +ATOM 518 NH1 ARG A 65 33.317 -9.790 -6.278 1.00 22.25 N +ATOM 519 NH2 ARG A 65 32.767 -11.312 -7.921 1.00 22.58 N +ATOM 520 N ILE A 66 28.331 -13.455 -1.800 1.00 12.08 N +ATOM 521 CA ILE A 66 28.068 -13.377 -0.382 1.00 12.85 C +ATOM 522 C ILE A 66 29.415 -13.499 0.344 1.00 13.11 C +ATOM 523 O ILE A 66 30.131 -14.475 0.107 1.00 13.10 O +ATOM 524 CB ILE A 66 27.113 -14.529 0.018 1.00 12.84 C +ATOM 525 CG1 ILE A 66 25.767 -14.304 -0.700 1.00 16.82 C +ATOM 526 CG2 ILE A 66 26.908 -14.541 1.518 1.00 13.90 C +ATOM 527 CD1 ILE A 66 24.900 -15.521 -0.616 1.00 20.38 C +ATOM 528 N THR A 67 29.736 -12.546 1.224 1.00 12.90 N +ATOM 529 CA THR A 67 31.015 -12.476 1.966 1.00 13.50 C +ATOM 530 C THR A 67 30.788 -12.327 3.447 1.00 14.05 C +ATOM 531 O THR A 67 30.462 -11.243 3.934 1.00 12.95 O +ATOM 532 CB THR A 67 31.841 -11.273 1.485 1.00 13.52 C +ATOM 533 OG1 THR A 67 32.031 -11.340 0.065 1.00 14.65 O +ATOM 534 CG2 THR A 67 33.251 -11.338 2.061 1.00 12.87 C +ATOM 535 N PRO A 68 31.000 -13.388 4.211 1.00 15.08 N +ATOM 536 CA PRO A 68 30.992 -13.205 5.656 1.00 15.99 C +ATOM 537 C PRO A 68 32.274 -12.530 6.125 1.00 16.99 C +ATOM 538 O PRO A 68 33.354 -12.809 5.583 1.00 17.28 O +ATOM 539 CB PRO A 68 30.926 -14.642 6.216 1.00 16.79 C +ATOM 540 CG PRO A 68 31.182 -15.510 5.112 1.00 18.04 C +ATOM 541 CD PRO A 68 31.165 -14.783 3.795 1.00 16.14 C +ATOM 542 N LYS A 69 32.144 -11.632 7.087 1.00 16.62 N +ATOM 543 CA LYS A 69 33.264 -10.931 7.705 1.00 17.18 C +ATOM 544 C LYS A 69 33.165 -11.130 9.206 1.00 18.71 C +ATOM 545 O LYS A 69 32.718 -10.229 9.930 1.00 16.77 O +ATOM 546 CB LYS A 69 33.216 -9.454 7.355 1.00 17.12 C +ATOM 547 CG LYS A 69 33.457 -9.194 5.847 1.00 17.38 C +ATOM 548 CD LYS A 69 33.436 -7.691 5.570 1.00 18.98 C +ATOM 549 CE LYS A 69 33.964 -7.347 4.160 1.00 21.71 C +ATOM 550 NZ LYS A 69 33.957 -5.867 3.919 1.00 22.59 N +ATOM 551 N PRO A 70 33.626 -12.297 9.650 1.00 20.56 N +ATOM 552 CA PRO A 70 33.454 -12.729 11.055 1.00 22.21 C +ATOM 553 C PRO A 70 33.941 -11.728 12.090 1.00 23.44 C +ATOM 554 O PRO A 70 33.165 -11.417 12.995 1.00 24.42 O +ATOM 555 CB PRO A 70 34.241 -14.041 11.107 1.00 22.44 C +ATOM 556 CG PRO A 70 34.290 -14.544 9.686 1.00 24.03 C +ATOM 557 CD PRO A 70 34.316 -13.311 8.836 1.00 20.93 C +ATOM 558 N GLU A 71 35.157 -11.201 11.950 1.00 24.87 N +ATOM 559 CA GLU A 71 35.680 -10.283 12.947 1.00 25.52 C +ATOM 560 C GLU A 71 34.784 -9.077 13.183 1.00 25.63 C +ATOM 561 O GLU A 71 34.666 -8.604 14.296 1.00 26.65 O +ATOM 562 CB GLU A 71 37.086 -9.778 12.558 1.00 27.14 C +ATOM 563 N GLN A 72 34.125 -8.588 12.137 1.00 22.63 N +ATOM 564 CA GLN A 72 33.201 -7.466 12.306 1.00 21.99 C +ATOM 565 C GLN A 72 31.739 -7.891 12.529 1.00 19.55 C +ATOM 566 O GLN A 72 30.891 -7.010 12.685 1.00 20.60 O +ATOM 567 CB GLN A 72 33.262 -6.507 11.115 1.00 22.56 C +ATOM 568 CG GLN A 72 34.685 -6.033 10.771 1.00 27.88 C +ATOM 569 CD GLN A 72 35.270 -6.873 9.650 1.00 33.64 C +ATOM 570 OE1 GLN A 72 35.560 -8.056 9.850 1.00 35.29 O +ATOM 571 NE2 GLN A 72 35.374 -6.292 8.447 1.00 34.20 N +ATOM 572 N LYS A 73 31.474 -9.193 12.551 1.00 18.63 N +ATOM 573 CA LYS A 73 30.120 -9.693 12.708 1.00 17.46 C +ATOM 574 C LYS A 73 29.261 -9.132 11.621 1.00 15.77 C +ATOM 575 O LYS A 73 28.131 -8.692 11.842 1.00 17.01 O +ATOM 576 CB LYS A 73 29.529 -9.379 14.083 1.00 18.93 C +ATOM 577 CG LYS A 73 30.306 -10.125 15.214 1.00 21.20 C +ATOM 578 CD LYS A 73 29.596 -9.904 16.541 1.00 27.87 C +ATOM 579 CE LYS A 73 29.704 -8.451 16.961 1.00 33.10 C +ATOM 580 NZ LYS A 73 29.351 -8.261 18.413 1.00 38.37 N +ATOM 581 N VAL A 74 29.816 -9.171 10.426 1.00 15.70 N +ATOM 582 CA VAL A 74 29.104 -8.638 9.257 1.00 14.28 C +ATOM 583 C VAL A 74 28.897 -9.686 8.201 1.00 14.18 C +ATOM 584 O VAL A 74 29.743 -10.550 7.976 1.00 15.18 O +ATOM 585 CB VAL A 74 29.954 -7.488 8.690 1.00 15.41 C +ATOM 586 CG1 VAL A 74 29.681 -7.238 7.190 1.00 14.46 C +ATOM 587 CG2 VAL A 74 29.709 -6.217 9.504 1.00 13.68 C +ATOM 588 N LEU A 75 27.742 -9.644 7.526 1.00 12.63 N +ATOM 589 CA LEU A 75 27.534 -10.477 6.340 1.00 12.81 C +ATOM 590 C LEU A 75 27.226 -9.524 5.179 1.00 12.09 C +ATOM 591 O LEU A 75 26.321 -8.725 5.299 1.00 12.18 O +ATOM 592 CB LEU A 75 26.348 -11.410 6.532 1.00 12.08 C +ATOM 593 CG LEU A 75 26.035 -12.323 5.357 1.00 12.97 C +ATOM 594 CD1 LEU A 75 27.205 -13.294 5.066 1.00 14.11 C +ATOM 595 CD2 LEU A 75 24.774 -13.090 5.660 1.00 13.64 C +ATOM 596 N GLU A 76 27.993 -9.614 4.078 1.00 11.33 N +ATOM 597 CA GLU A 76 27.719 -8.757 2.900 1.00 11.66 C +ATOM 598 C GLU A 76 27.086 -9.542 1.777 1.00 11.82 C +ATOM 599 O GLU A 76 27.482 -10.667 1.514 1.00 12.57 O +ATOM 600 CB GLU A 76 29.029 -8.139 2.386 1.00 10.43 C +ATOM 601 CG GLU A 76 29.507 -7.032 3.305 1.00 12.82 C +ATOM 602 CD GLU A 76 30.767 -6.341 2.855 1.00 15.10 C +ATOM 603 OE1 GLU A 76 31.257 -6.634 1.744 1.00 15.58 O +ATOM 604 OE2 GLU A 76 31.262 -5.480 3.620 1.00 15.13 O +ATOM 605 N ILE A 77 26.102 -8.948 1.095 1.00 11.91 N +ATOM 606 CA ILE A 77 25.461 -9.586 -0.071 1.00 13.41 C +ATOM 607 C ILE A 77 25.593 -8.533 -1.154 1.00 12.39 C +ATOM 608 O ILE A 77 24.977 -7.461 -1.093 1.00 12.40 O +ATOM 609 CB ILE A 77 23.993 -9.832 0.176 1.00 14.23 C +ATOM 610 CG1 ILE A 77 23.820 -10.889 1.247 1.00 18.68 C +ATOM 611 CG2 ILE A 77 23.364 -10.499 -1.037 1.00 16.45 C +ATOM 612 CD1 ILE A 77 23.471 -10.294 2.495 1.00 22.52 C +ATOM 613 N ARG A 78 26.367 -8.886 -2.175 1.00 12.30 N +ATOM 614 CA ARG A 78 26.685 -7.951 -3.252 1.00 12.47 C +ATOM 615 C ARG A 78 26.074 -8.444 -4.548 1.00 12.07 C +ATOM 616 O ARG A 78 26.020 -9.640 -4.827 1.00 13.61 O +ATOM 617 CB ARG A 78 28.196 -7.931 -3.428 1.00 12.22 C +ATOM 618 CG ARG A 78 28.699 -7.121 -4.646 1.00 14.93 C +ATOM 619 CD ARG A 78 30.240 -6.831 -4.633 1.00 18.53 C +ATOM 620 NE ARG A 78 30.682 -6.055 -5.800 1.00 17.99 N +ATOM 621 CZ ARG A 78 31.898 -5.693 -5.988 1.00 20.83 C +ATOM 622 NH1 ARG A 78 32.840 -6.079 -5.116 1.00 24.76 N +ATOM 623 NH2 ARG A 78 32.205 -4.971 -7.055 1.00 25.64 N +ATOM 624 N ASP A 79 25.658 -7.498 -5.371 1.00 11.40 N +ATOM 625 CA ASP A 79 25.303 -7.872 -6.742 1.00 11.41 C +ATOM 626 C ASP A 79 25.909 -6.823 -7.659 1.00 11.19 C +ATOM 627 O ASP A 79 26.249 -5.694 -7.243 1.00 11.62 O +ATOM 628 CB ASP A 79 23.775 -7.954 -6.931 1.00 11.82 C +ATOM 629 CG ASP A 79 23.109 -6.650 -6.688 1.00 10.90 C +ATOM 630 OD1 ASP A 79 22.421 -6.453 -5.650 1.00 13.93 O +ATOM 631 OD2 ASP A 79 23.192 -5.712 -7.493 1.00 12.45 O +ATOM 632 N SER A 80 26.048 -7.197 -8.924 1.00 12.54 N +ATOM 633 CA SER A 80 26.479 -6.241 -9.949 1.00 12.23 C +ATOM 634 C SER A 80 25.266 -5.801 -10.803 1.00 12.15 C +ATOM 635 O SER A 80 25.356 -5.634 -12.038 1.00 12.77 O +ATOM 636 CB SER A 80 27.593 -6.810 -10.823 1.00 12.57 C +ATOM 637 OG SER A 80 27.229 -8.106 -11.306 1.00 13.60 O +ATOM 638 N GLY A 81 24.132 -5.628 -10.154 1.00 11.30 N +ATOM 639 CA GLY A 81 22.935 -5.097 -10.802 1.00 12.18 C +ATOM 640 C GLY A 81 22.996 -3.634 -11.141 1.00 10.98 C +ATOM 641 O GLY A 81 24.048 -3.016 -11.222 1.00 12.29 O +ATOM 642 N ILE A 82 21.803 -3.073 -11.371 1.00 11.99 N +ATOM 643 CA ILE A 82 21.710 -1.715 -11.871 1.00 13.69 C +ATOM 644 C ILE A 82 22.172 -0.663 -10.848 1.00 12.76 C +ATOM 645 O ILE A 82 22.531 0.450 -11.211 1.00 13.99 O +ATOM 646 CB ILE A 82 20.280 -1.455 -12.388 1.00 14.44 C +ATOM 647 CG1 ILE A 82 20.207 -0.140 -13.137 1.00 17.06 C +ATOM 648 CG2 ILE A 82 19.294 -1.463 -11.260 1.00 16.36 C +ATOM 649 CD1 ILE A 82 19.110 -0.202 -14.201 1.00 19.33 C +ATOM 650 N GLY A 83 22.220 -1.032 -9.562 1.00 12.09 N +ATOM 651 CA GLY A 83 22.608 -0.020 -8.600 1.00 12.95 C +ATOM 652 C GLY A 83 21.503 1.008 -8.337 1.00 13.05 C +ATOM 653 O GLY A 83 20.432 1.031 -8.986 1.00 13.52 O +ATOM 654 N MET A 84 21.794 1.937 -7.424 1.00 11.90 N +ATOM 655 CA MET A 84 20.880 3.012 -7.072 1.00 11.82 C +ATOM 656 C MET A 84 21.658 4.320 -6.913 1.00 12.29 C +ATOM 657 O MET A 84 22.675 4.336 -6.238 1.00 12.49 O +ATOM 658 CB MET A 84 20.185 2.707 -5.728 1.00 12.94 C +ATOM 659 CG MET A 84 19.116 1.619 -5.855 1.00 13.41 C +ATOM 660 SD MET A 84 18.376 1.198 -4.277 1.00 15.75 S +ATOM 661 CE MET A 84 19.571 0.058 -3.679 1.00 17.75 C +ATOM 662 N THR A 85 21.196 5.401 -7.556 1.00 12.06 N +ATOM 663 CA THR A 85 21.726 6.740 -7.329 1.00 11.66 C +ATOM 664 C THR A 85 21.335 7.215 -5.919 1.00 11.75 C +ATOM 665 O THR A 85 20.554 6.575 -5.209 1.00 12.17 O +ATOM 666 CB THR A 85 21.088 7.735 -8.306 1.00 12.16 C +ATOM 667 OG1 THR A 85 19.684 7.821 -8.029 1.00 15.14 O +ATOM 668 CG2 THR A 85 21.197 7.186 -9.704 1.00 12.35 C +ATOM 669 N LYS A 86 21.916 8.341 -5.495 1.00 12.63 N +ATOM 670 CA LYS A 86 21.531 8.917 -4.213 1.00 13.17 C +ATOM 671 C LYS A 86 20.010 9.078 -4.105 1.00 13.42 C +ATOM 672 O LYS A 86 19.403 8.679 -3.101 1.00 12.88 O +ATOM 673 CB LYS A 86 22.205 10.281 -4.047 1.00 13.11 C +ATOM 674 CG LYS A 86 21.924 10.940 -2.716 1.00 14.52 C +ATOM 675 CD LYS A 86 22.523 12.340 -2.674 1.00 17.44 C +ATOM 676 CE LYS A 86 22.196 12.983 -1.370 1.00 21.81 C +ATOM 677 NZ LYS A 86 22.725 14.374 -1.345 1.00 25.44 N +ATOM 678 N ALA A 87 19.405 9.638 -5.167 1.00 13.68 N +ATOM 679 CA ALA A 87 17.965 9.847 -5.136 1.00 14.26 C +ATOM 680 C ALA A 87 17.188 8.540 -5.080 1.00 13.89 C +ATOM 681 O ALA A 87 16.185 8.484 -4.388 1.00 14.98 O +ATOM 682 CB ALA A 87 17.524 10.660 -6.369 1.00 14.72 C +ATOM 683 N GLU A 88 17.675 7.511 -5.759 1.00 13.78 N +ATOM 684 CA GLU A 88 16.993 6.213 -5.722 1.00 13.30 C +ATOM 685 C GLU A 88 17.121 5.568 -4.357 1.00 12.84 C +ATOM 686 O GLU A 88 16.201 4.899 -3.874 1.00 14.63 O +ATOM 687 CB GLU A 88 17.519 5.291 -6.806 1.00 14.68 C +ATOM 688 CG GLU A 88 17.055 5.749 -8.190 1.00 15.76 C +ATOM 689 CD GLU A 88 17.705 5.029 -9.319 1.00 21.27 C +ATOM 690 OE1 GLU A 88 18.862 4.608 -9.227 1.00 15.60 O +ATOM 691 OE2 GLU A 88 17.057 4.951 -10.380 1.00 26.24 O +ATOM 692 N LEU A 89 18.282 5.729 -3.719 1.00 12.80 N +ATOM 693 CA LEU A 89 18.410 5.165 -2.378 1.00 12.81 C +ATOM 694 C LEU A 89 17.393 5.780 -1.434 1.00 14.77 C +ATOM 695 O LEU A 89 16.708 5.071 -0.678 1.00 15.82 O +ATOM 696 CB LEU A 89 19.820 5.440 -1.810 1.00 13.17 C +ATOM 697 CG LEU A 89 20.905 4.582 -2.450 1.00 11.59 C +ATOM 698 CD1 LEU A 89 22.276 5.147 -2.012 1.00 14.15 C +ATOM 699 CD2 LEU A 89 20.828 3.120 -1.998 1.00 12.52 C +ATOM 700 N ILE A 90 17.310 7.104 -1.459 1.00 14.92 N +ATOM 701 CA ILE A 90 16.364 7.816 -0.592 1.00 16.06 C +ATOM 702 C ILE A 90 14.937 7.364 -0.896 1.00 17.30 C +ATOM 703 O ILE A 90 14.174 7.006 0.031 1.00 18.87 O +ATOM 704 CB ILE A 90 16.525 9.287 -0.817 1.00 13.89 C +ATOM 705 CG1 ILE A 90 17.930 9.737 -0.379 1.00 16.63 C +ATOM 706 CG2 ILE A 90 15.428 10.112 -0.047 1.00 17.66 C +ATOM 707 CD1 ILE A 90 18.233 11.173 -0.798 1.00 16.56 C +ATOM 708 N ASN A 91 14.593 7.288 -2.176 1.00 17.39 N +ATOM 709 CA ASN A 91 13.230 6.926 -2.596 1.00 19.23 C +ATOM 710 C ASN A 91 12.907 5.447 -2.401 1.00 19.37 C +ATOM 711 O ASN A 91 11.871 5.096 -1.786 1.00 20.83 O +ATOM 712 CB ASN A 91 13.036 7.331 -4.075 1.00 19.87 C +ATOM 713 CG ASN A 91 11.552 7.244 -4.531 1.00 23.09 C +ATOM 714 OD1 ASN A 91 10.662 7.733 -3.840 1.00 26.42 O +ATOM 715 ND2 ASN A 91 11.309 6.615 -5.666 1.00 26.08 N +ATOM 716 N ASN A 92 13.749 4.572 -2.928 1.00 17.44 N +ATOM 717 CA ASN A 92 13.468 3.135 -2.893 1.00 18.15 C +ATOM 718 C ASN A 92 13.463 2.565 -1.493 1.00 18.04 C +ATOM 719 O ASN A 92 12.688 1.662 -1.191 1.00 19.98 O +ATOM 720 CB ASN A 92 14.475 2.342 -3.754 1.00 18.82 C +ATOM 721 CG ASN A 92 14.326 2.614 -5.242 1.00 20.94 C +ATOM 722 OD1 ASN A 92 13.386 3.298 -5.674 1.00 25.18 O +ATOM 723 ND2 ASN A 92 15.294 2.135 -6.029 1.00 20.73 N +ATOM 724 N LEU A 93 14.358 3.069 -0.643 1.00 16.10 N +ATOM 725 CA LEU A 93 14.523 2.480 0.680 1.00 15.44 C +ATOM 726 C LEU A 93 13.815 3.191 1.823 1.00 16.19 C +ATOM 727 O LEU A 93 13.507 2.587 2.866 1.00 16.86 O +ATOM 728 CB LEU A 93 16.009 2.280 0.982 1.00 14.08 C +ATOM 729 CG LEU A 93 16.784 1.547 -0.114 1.00 14.17 C +ATOM 730 CD1 LEU A 93 18.242 1.424 0.293 1.00 14.27 C +ATOM 731 CD2 LEU A 93 16.203 0.130 -0.341 1.00 17.07 C +ATOM 732 N GLY A 94 13.553 4.485 1.636 1.00 16.50 N +ATOM 733 CA GLY A 94 12.895 5.217 2.682 1.00 18.50 C +ATOM 734 C GLY A 94 11.469 5.677 2.398 1.00 21.34 C +ATOM 735 O GLY A 94 10.821 6.178 3.313 1.00 20.50 O +ATOM 736 N THR A 95 10.982 5.471 1.170 1.00 21.68 N +ATOM 737 CA THR A 95 9.665 5.967 0.745 1.00 24.08 C +ATOM 738 C THR A 95 8.658 4.978 0.095 1.00 23.36 C +ATOM 739 O THR A 95 7.529 4.846 0.561 1.00 23.74 O +ATOM 740 CB THR A 95 9.861 7.053 -0.280 1.00 24.87 C +ATOM 741 OG1 THR A 95 10.420 8.204 0.346 1.00 30.63 O +ATOM 742 CG2 THR A 95 8.485 7.512 -0.788 1.00 26.23 C +ATOM 743 N ILE A 96 9.057 4.351 -1.014 1.00 24.29 N +ATOM 744 CA ILE A 96 8.121 3.604 -1.874 1.00 24.83 C +ATOM 745 C ILE A 96 7.557 2.364 -1.232 1.00 25.04 C +ATOM 746 O ILE A 96 6.511 1.857 -1.681 1.00 25.75 O +ATOM 747 CB ILE A 96 8.725 3.262 -3.269 1.00 25.27 C +ATOM 748 CG1 ILE A 96 9.824 2.200 -3.158 1.00 26.83 C +ATOM 749 CG2 ILE A 96 9.204 4.513 -4.009 1.00 26.39 C +ATOM 750 CD1 ILE A 96 10.302 1.661 -4.535 1.00 30.12 C +ATOM 751 N ALA A 97 8.227 1.871 -0.190 1.00 23.96 N +ATOM 752 CA ALA A 97 7.738 0.715 0.533 1.00 24.57 C +ATOM 753 C ALA A 97 6.566 0.990 1.471 1.00 24.96 C +ATOM 754 O ALA A 97 6.041 0.065 2.088 1.00 25.75 O +ATOM 755 CB ALA A 97 8.875 0.025 1.288 1.00 23.80 C +ATOM 756 N LYS A 98 6.154 2.247 1.582 1.00 25.53 N +ATOM 757 CA LYS A 98 5.032 2.582 2.445 1.00 26.29 C +ATOM 758 C LYS A 98 3.795 1.692 2.184 1.00 26.96 C +ATOM 759 O LYS A 98 3.263 1.080 3.130 1.00 29.61 O +ATOM 760 CB LYS A 98 4.677 4.065 2.235 1.00 26.01 C +ATOM 761 N SER A 99 3.384 1.544 0.930 1.00 27.94 N +ATOM 762 CA SER A 99 2.134 0.865 0.640 1.00 28.50 C +ATOM 763 C SER A 99 2.224 -0.628 0.967 1.00 27.30 C +ATOM 764 O SER A 99 1.362 -1.197 1.650 1.00 28.11 O +ATOM 765 CB SER A 99 1.751 1.076 -0.817 1.00 29.09 C +ATOM 766 OG SER A 99 2.634 0.326 -1.608 1.00 34.91 O +ATOM 767 N GLY A 100 3.261 -1.278 0.470 1.00 26.28 N +ATOM 768 CA GLY A 100 3.438 -2.686 0.797 1.00 24.97 C +ATOM 769 C GLY A 100 3.518 -2.942 2.296 1.00 23.62 C +ATOM 770 O GLY A 100 2.966 -3.956 2.758 1.00 21.30 O +ATOM 771 N THR A 101 4.247 -2.101 3.042 1.00 22.40 N +ATOM 772 CA THR A 101 4.452 -2.363 4.450 1.00 22.75 C +ATOM 773 C THR A 101 3.108 -2.308 5.168 1.00 22.69 C +ATOM 774 O THR A 101 2.848 -3.130 6.000 1.00 21.58 O +ATOM 775 CB THR A 101 5.524 -1.456 5.212 1.00 23.07 C +ATOM 776 OG1 THR A 101 5.133 -0.081 5.240 1.00 25.02 O +ATOM 777 CG2 THR A 101 6.892 -1.481 4.505 1.00 22.76 C +ATOM 778 N LYS A 102 2.266 -1.342 4.825 1.00 23.73 N +ATOM 779 CA LYS A 102 0.972 -1.252 5.501 1.00 24.00 C +ATOM 780 C LYS A 102 0.128 -2.505 5.307 1.00 23.10 C +ATOM 781 O LYS A 102 -0.338 -3.128 6.275 1.00 23.57 O +ATOM 782 CB LYS A 102 0.197 0.005 5.080 1.00 24.94 C +ATOM 783 CG LYS A 102 -0.912 0.322 6.059 1.00 27.73 C +ATOM 784 N ALA A 103 -0.038 -2.901 4.058 1.00 22.87 N +ATOM 785 CA ALA A 103 -0.783 -4.105 3.754 1.00 20.64 C +ATOM 786 C ALA A 103 -0.167 -5.351 4.402 1.00 19.07 C +ATOM 787 O ALA A 103 -0.866 -6.213 4.882 1.00 19.19 O +ATOM 788 CB ALA A 103 -0.895 -4.281 2.247 1.00 22.95 C +ATOM 789 N PHE A 104 1.152 -5.450 4.392 1.00 17.13 N +ATOM 790 CA PHE A 104 1.797 -6.616 5.017 1.00 15.24 C +ATOM 791 C PHE A 104 1.565 -6.636 6.531 1.00 15.56 C +ATOM 792 O PHE A 104 1.351 -7.710 7.101 1.00 15.96 O +ATOM 793 CB PHE A 104 3.307 -6.586 4.736 1.00 15.70 C +ATOM 794 CG PHE A 104 4.035 -7.726 5.317 1.00 12.43 C +ATOM 795 CD1 PHE A 104 3.633 -9.044 5.046 1.00 16.27 C +ATOM 796 CD2 PHE A 104 5.136 -7.515 6.126 1.00 14.81 C +ATOM 797 CE1 PHE A 104 4.373 -10.105 5.622 1.00 15.60 C +ATOM 798 CE2 PHE A 104 5.859 -8.562 6.662 1.00 17.55 C +ATOM 799 CZ PHE A 104 5.459 -9.848 6.421 1.00 15.62 C +ATOM 800 N MET A 105 1.636 -5.487 7.193 1.00 16.45 N +ATOM 801 CA MET A 105 1.397 -5.502 8.624 1.00 16.05 C +ATOM 802 C MET A 105 -0.005 -5.915 8.979 1.00 16.91 C +ATOM 803 O MET A 105 -0.195 -6.553 10.014 1.00 17.10 O +ATOM 804 CB MET A 105 1.674 -4.131 9.237 1.00 16.66 C +ATOM 805 CG MET A 105 3.154 -3.834 9.195 1.00 17.35 C +ATOM 806 SD MET A 105 3.589 -2.287 10.105 1.00 20.19 S +ATOM 807 CE MET A 105 3.020 -1.198 9.041 1.00 17.97 C +ATOM 808 N GLU A 106 -0.963 -5.543 8.153 1.00 16.85 N +ATOM 809 CA GLU A 106 -2.355 -5.959 8.400 1.00 18.32 C +ATOM 810 C GLU A 106 -2.448 -7.474 8.236 1.00 19.34 C +ATOM 811 O GLU A 106 -3.151 -8.162 9.011 1.00 20.11 O +ATOM 812 CB GLU A 106 -3.285 -5.248 7.461 1.00 20.07 C +ATOM 813 CG GLU A 106 -3.339 -3.746 7.749 1.00 24.58 C +ATOM 814 CD GLU A 106 -4.107 -2.973 6.697 1.00 33.23 C +ATOM 815 OE1 GLU A 106 -4.212 -3.460 5.564 1.00 37.02 O +ATOM 816 OE2 GLU A 106 -4.598 -1.863 7.009 1.00 40.23 O +ATOM 817 N ALA A 107 -1.752 -8.008 7.223 1.00 17.43 N +ATOM 818 CA ALA A 107 -1.713 -9.451 7.062 1.00 18.02 C +ATOM 819 C ALA A 107 -1.063 -10.143 8.263 1.00 18.06 C +ATOM 820 O ALA A 107 -1.566 -11.164 8.713 1.00 17.92 O +ATOM 821 CB ALA A 107 -1.043 -9.873 5.687 1.00 16.98 C +ATOM 822 N LEU A 108 0.048 -9.594 8.774 1.00 17.66 N +ATOM 823 CA LEU A 108 0.709 -10.140 9.943 1.00 18.18 C +ATOM 824 C LEU A 108 -0.296 -10.140 11.088 1.00 18.32 C +ATOM 825 O LEU A 108 -0.379 -11.116 11.836 1.00 19.56 O +ATOM 826 CB LEU A 108 1.927 -9.300 10.337 1.00 17.94 C +ATOM 827 CG LEU A 108 3.133 -9.495 9.400 1.00 18.20 C +ATOM 828 CD1 LEU A 108 4.257 -8.547 9.875 1.00 18.57 C +ATOM 829 CD2 LEU A 108 3.635 -10.934 9.401 1.00 18.81 C +ATOM 830 N SER A 109 -1.070 -9.074 11.216 1.00 20.01 N +ATOM 831 CA SER A 109 -2.043 -8.976 12.305 1.00 22.25 C +ATOM 832 C SER A 109 -2.966 -10.179 12.323 1.00 22.34 C +ATOM 833 O SER A 109 -3.370 -10.694 13.373 1.00 23.41 O +ATOM 834 CB SER A 109 -2.941 -7.764 12.101 1.00 22.88 C +ATOM 835 OG SER A 109 -2.353 -6.599 12.613 1.00 32.91 O +ATOM 836 N ALA A 110 -3.328 -10.606 11.125 1.00 20.39 N +ATOM 837 CA ALA A 110 -4.329 -11.661 10.944 1.00 19.69 C +ATOM 838 C ALA A 110 -3.761 -13.035 11.043 1.00 18.67 C +ATOM 839 O ALA A 110 -4.513 -14.000 11.115 1.00 18.31 O +ATOM 840 CB ALA A 110 -5.006 -11.482 9.605 1.00 19.26 C +ATOM 841 N GLY A 111 -2.439 -13.156 11.008 1.00 18.14 N +ATOM 842 CA GLY A 111 -1.787 -14.427 11.142 1.00 18.32 C +ATOM 843 C GLY A 111 -0.861 -14.850 10.012 1.00 18.35 C +ATOM 844 O GLY A 111 -0.348 -15.956 10.039 1.00 19.03 O +ATOM 845 N ALA A 112 -0.649 -13.979 9.030 1.00 18.07 N +ATOM 846 CA ALA A 112 0.240 -14.351 7.924 1.00 18.40 C +ATOM 847 C ALA A 112 1.625 -14.688 8.387 1.00 18.93 C +ATOM 848 O ALA A 112 2.150 -14.097 9.345 1.00 19.67 O +ATOM 849 CB ALA A 112 0.328 -13.200 6.897 1.00 17.74 C +ATOM 850 N ASP A 113 2.260 -15.618 7.687 1.00 18.09 N +ATOM 851 CA ASP A 113 3.626 -15.920 8.018 1.00 19.25 C +ATOM 852 C ASP A 113 4.546 -14.772 7.577 1.00 18.36 C +ATOM 853 O ASP A 113 4.378 -14.226 6.485 1.00 17.77 O +ATOM 854 CB ASP A 113 4.060 -17.172 7.310 1.00 19.74 C +ATOM 855 CG ASP A 113 5.240 -17.775 7.970 1.00 24.85 C +ATOM 856 OD1 ASP A 113 6.346 -17.479 7.535 1.00 22.56 O +ATOM 857 OD2 ASP A 113 5.156 -18.468 9.018 1.00 27.45 O +ATOM 858 N VAL A 114 5.518 -14.445 8.428 1.00 17.96 N +ATOM 859 CA VAL A 114 6.497 -13.414 8.090 1.00 17.23 C +ATOM 860 C VAL A 114 7.140 -13.722 6.733 1.00 17.60 C +ATOM 861 O VAL A 114 7.547 -12.806 6.010 1.00 18.67 O +ATOM 862 CB VAL A 114 7.578 -13.337 9.170 1.00 17.85 C +ATOM 863 CG1 VAL A 114 8.697 -12.396 8.764 1.00 19.83 C +ATOM 864 CG2 VAL A 114 6.941 -12.860 10.496 1.00 19.01 C +ATOM 865 N SER A 115 7.224 -15.001 6.374 1.00 18.40 N +ATOM 866 CA SER A 115 7.821 -15.348 5.085 1.00 17.85 C +ATOM 867 C SER A 115 7.079 -14.833 3.860 1.00 18.23 C +ATOM 868 O SER A 115 7.637 -14.828 2.753 1.00 18.81 O +ATOM 869 CB SER A 115 8.085 -16.864 4.966 1.00 20.01 C +ATOM 870 OG SER A 115 6.840 -17.553 4.814 1.00 21.84 O +ATOM 871 N MET A 116 5.851 -14.351 4.028 1.00 16.17 N +ATOM 872 CA MET A 116 5.127 -13.736 2.907 1.00 17.38 C +ATOM 873 C MET A 116 5.633 -12.347 2.526 1.00 16.07 C +ATOM 874 O MET A 116 5.161 -11.755 1.558 1.00 16.26 O +ATOM 875 CB MET A 116 3.609 -13.569 3.196 1.00 17.66 C +ATOM 876 CG MET A 116 2.908 -14.852 3.385 1.00 20.83 C +ATOM 877 SD MET A 116 1.111 -14.572 3.322 1.00 21.11 S +ATOM 878 CE MET A 116 0.900 -14.117 1.605 1.00 23.57 C +ATOM 879 N ILE A 117 6.594 -11.836 3.299 1.00 14.75 N +ATOM 880 CA ILE A 117 6.991 -10.440 3.148 1.00 14.73 C +ATOM 881 C ILE A 117 7.344 -10.075 1.707 1.00 14.23 C +ATOM 882 O ILE A 117 7.001 -8.990 1.254 1.00 14.16 O +ATOM 883 CB ILE A 117 8.138 -10.142 4.152 1.00 14.11 C +ATOM 884 CG1 ILE A 117 8.460 -8.635 4.138 1.00 14.31 C +ATOM 885 CG2 ILE A 117 9.387 -11.012 3.819 1.00 15.85 C +ATOM 886 CD1 ILE A 117 9.432 -8.242 5.282 1.00 16.35 C +ATOM 887 N GLY A 118 7.994 -10.965 0.972 1.00 14.99 N +ATOM 888 CA GLY A 118 8.356 -10.665 -0.402 1.00 15.09 C +ATOM 889 C GLY A 118 7.184 -10.487 -1.349 1.00 14.91 C +ATOM 890 O GLY A 118 7.254 -9.725 -2.321 1.00 15.86 O +ATOM 891 N GLN A 119 6.104 -11.188 -1.064 1.00 15.37 N +ATOM 892 CA GLN A 119 4.913 -11.056 -1.874 1.00 14.86 C +ATOM 893 C GLN A 119 4.236 -9.711 -1.706 1.00 15.71 C +ATOM 894 O GLN A 119 3.385 -9.317 -2.511 1.00 15.27 O +ATOM 895 CB GLN A 119 3.965 -12.214 -1.563 1.00 16.40 C +ATOM 896 CG GLN A 119 4.536 -13.508 -2.118 1.00 19.15 C +ATOM 897 CD GLN A 119 3.744 -14.681 -1.658 1.00 21.60 C +ATOM 898 OE1 GLN A 119 4.176 -15.431 -0.762 1.00 26.29 O +ATOM 899 NE2 GLN A 119 2.591 -14.874 -2.271 1.00 22.22 N +ATOM 900 N PHE A 120 4.622 -8.987 -0.661 1.00 14.82 N +ATOM 901 CA PHE A 120 4.105 -7.645 -0.472 1.00 15.03 C +ATOM 902 C PHE A 120 5.119 -6.606 -0.940 1.00 14.90 C +ATOM 903 O PHE A 120 4.912 -5.405 -0.786 1.00 15.91 O +ATOM 904 CB PHE A 120 3.704 -7.373 0.980 1.00 15.26 C +ATOM 905 CG PHE A 120 2.469 -8.130 1.416 1.00 15.54 C +ATOM 906 CD1 PHE A 120 2.506 -9.485 1.695 1.00 16.82 C +ATOM 907 CD2 PHE A 120 1.266 -7.434 1.553 1.00 16.43 C +ATOM 908 CE1 PHE A 120 1.359 -10.164 2.092 1.00 17.87 C +ATOM 909 CE2 PHE A 120 0.118 -8.112 1.945 1.00 15.19 C +ATOM 910 CZ PHE A 120 0.164 -9.453 2.221 1.00 18.18 C +ATOM 911 N GLY A 121 6.227 -7.082 -1.502 1.00 15.65 N +ATOM 912 CA GLY A 121 7.189 -6.198 -2.151 1.00 15.90 C +ATOM 913 C GLY A 121 8.142 -5.481 -1.207 1.00 15.39 C +ATOM 914 O GLY A 121 8.834 -4.497 -1.597 1.00 17.26 O +ATOM 915 N VAL A 122 8.186 -5.963 0.027 1.00 14.54 N +ATOM 916 CA VAL A 122 8.973 -5.299 1.065 1.00 13.51 C +ATOM 917 C VAL A 122 9.974 -6.233 1.746 1.00 13.20 C +ATOM 918 O VAL A 122 10.370 -6.040 2.894 1.00 12.82 O +ATOM 919 CB VAL A 122 8.059 -4.558 2.102 1.00 12.77 C +ATOM 920 CG1 VAL A 122 7.341 -3.384 1.451 1.00 16.38 C +ATOM 921 CG2 VAL A 122 7.053 -5.538 2.781 1.00 12.77 C +ATOM 922 N GLY A 123 10.349 -7.302 1.037 1.00 13.26 N +ATOM 923 CA GLY A 123 11.315 -8.257 1.538 1.00 13.10 C +ATOM 924 C GLY A 123 12.658 -7.737 2.017 1.00 11.65 C +ATOM 925 O GLY A 123 13.277 -8.370 2.820 1.00 13.24 O +ATOM 926 N PHE A 124 13.051 -6.559 1.539 1.00 12.17 N +ATOM 927 CA PHE A 124 14.313 -5.977 1.938 1.00 11.79 C +ATOM 928 C PHE A 124 14.381 -5.876 3.451 1.00 12.06 C +ATOM 929 O PHE A 124 15.415 -6.195 4.081 1.00 12.37 O +ATOM 930 CB PHE A 124 14.441 -4.551 1.341 1.00 11.10 C +ATOM 931 CG PHE A 124 15.526 -3.714 1.954 1.00 12.28 C +ATOM 932 CD1 PHE A 124 16.873 -3.983 1.732 1.00 13.16 C +ATOM 933 CD2 PHE A 124 15.183 -2.635 2.731 1.00 14.28 C +ATOM 934 CE1 PHE A 124 17.881 -3.184 2.290 1.00 14.04 C +ATOM 935 CE2 PHE A 124 16.189 -1.782 3.271 1.00 15.55 C +ATOM 936 CZ PHE A 124 17.554 -2.078 3.048 1.00 14.12 C +ATOM 937 N TYR A 125 13.241 -5.521 4.070 1.00 12.61 N +ATOM 938 CA TYR A 125 13.256 -5.251 5.486 1.00 10.90 C +ATOM 939 C TYR A 125 13.344 -6.487 6.363 1.00 12.09 C +ATOM 940 O TYR A 125 13.611 -6.366 7.575 1.00 12.99 O +ATOM 941 CB TYR A 125 12.052 -4.369 5.856 1.00 11.74 C +ATOM 942 CG TYR A 125 12.054 -3.053 5.072 1.00 11.42 C +ATOM 943 CD1 TYR A 125 11.284 -2.915 3.927 1.00 13.77 C +ATOM 944 CD2 TYR A 125 12.844 -1.994 5.464 1.00 11.61 C +ATOM 945 CE1 TYR A 125 11.302 -1.781 3.182 1.00 12.78 C +ATOM 946 CE2 TYR A 125 12.876 -0.806 4.692 1.00 11.71 C +ATOM 947 CZ TYR A 125 12.093 -0.729 3.560 1.00 12.11 C +ATOM 948 OH TYR A 125 12.105 0.412 2.785 1.00 16.17 O +ATOM 949 N SER A 126 13.226 -7.650 5.716 1.00 12.39 N +ATOM 950 CA SER A 126 13.437 -8.907 6.426 1.00 12.52 C +ATOM 951 C SER A 126 14.868 -9.036 6.955 1.00 12.05 C +ATOM 952 O SER A 126 15.132 -9.859 7.804 1.00 12.66 O +ATOM 953 CB SER A 126 13.090 -10.110 5.533 1.00 13.27 C +ATOM 954 OG SER A 126 14.079 -10.320 4.527 1.00 14.42 O +ATOM 955 N LEU A 127 15.808 -8.214 6.478 1.00 11.81 N +ATOM 956 CA LEU A 127 17.153 -8.298 7.016 1.00 11.81 C +ATOM 957 C LEU A 127 17.170 -8.029 8.516 1.00 12.38 C +ATOM 958 O LEU A 127 18.076 -8.480 9.195 1.00 13.12 O +ATOM 959 CB LEU A 127 18.070 -7.336 6.229 1.00 12.61 C +ATOM 960 CG LEU A 127 17.792 -5.838 6.433 1.00 12.21 C +ATOM 961 CD1 LEU A 127 18.592 -5.273 7.599 1.00 12.07 C +ATOM 962 CD2 LEU A 127 18.305 -5.102 5.180 1.00 13.15 C +ATOM 963 N PHE A 128 16.174 -7.290 9.045 1.00 12.36 N +ATOM 964 CA PHE A 128 16.189 -7.023 10.467 1.00 13.30 C +ATOM 965 C PHE A 128 15.818 -8.205 11.353 1.00 14.18 C +ATOM 966 O PHE A 128 15.901 -8.110 12.577 1.00 16.00 O +ATOM 967 CB PHE A 128 15.291 -5.799 10.752 1.00 12.70 C +ATOM 968 CG PHE A 128 15.910 -4.506 10.274 1.00 14.40 C +ATOM 969 CD1 PHE A 128 15.381 -3.822 9.178 1.00 13.24 C +ATOM 970 CD2 PHE A 128 17.037 -4.005 10.899 1.00 13.66 C +ATOM 971 CE1 PHE A 128 15.929 -2.609 8.757 1.00 14.00 C +ATOM 972 CE2 PHE A 128 17.628 -2.792 10.480 1.00 14.46 C +ATOM 973 CZ PHE A 128 17.059 -2.093 9.404 1.00 13.48 C +ATOM 974 N LEU A 129 15.503 -9.334 10.708 1.00 14.40 N +ATOM 975 CA LEU A 129 15.371 -10.575 11.479 1.00 14.30 C +ATOM 976 C LEU A 129 16.734 -10.997 12.025 1.00 16.03 C +ATOM 977 O LEU A 129 16.825 -11.571 13.112 1.00 17.98 O +ATOM 978 CB LEU A 129 14.838 -11.708 10.624 1.00 14.56 C +ATOM 979 CG LEU A 129 13.440 -11.556 10.079 1.00 13.73 C +ATOM 980 CD1 LEU A 129 13.081 -12.595 8.995 1.00 16.03 C +ATOM 981 CD2 LEU A 129 12.412 -11.653 11.254 1.00 16.08 C +ATOM 982 N VAL A 130 17.792 -10.748 11.259 1.00 14.45 N +ATOM 983 CA VAL A 130 19.117 -11.184 11.691 1.00 14.98 C +ATOM 984 C VAL A 130 20.078 -10.100 11.985 1.00 14.24 C +ATOM 985 O VAL A 130 21.122 -10.342 12.599 1.00 15.26 O +ATOM 986 CB VAL A 130 19.730 -12.196 10.689 1.00 14.03 C +ATOM 987 CG1 VAL A 130 18.851 -13.459 10.517 1.00 15.29 C +ATOM 988 CG2 VAL A 130 19.945 -11.538 9.310 1.00 16.29 C +ATOM 989 N ALA A 131 19.784 -8.869 11.553 1.00 14.48 N +ATOM 990 CA ALA A 131 20.678 -7.757 11.702 1.00 14.40 C +ATOM 991 C ALA A 131 20.058 -6.614 12.477 1.00 14.37 C +ATOM 992 O ALA A 131 18.855 -6.380 12.392 1.00 15.60 O +ATOM 993 CB ALA A 131 21.130 -7.228 10.304 1.00 14.33 C +ATOM 994 N ASP A 132 20.884 -5.869 13.211 1.00 15.35 N +ATOM 995 CA ASP A 132 20.357 -4.683 13.865 1.00 17.16 C +ATOM 996 C ASP A 132 20.747 -3.398 13.209 1.00 16.38 C +ATOM 997 O ASP A 132 20.398 -2.334 13.681 1.00 17.74 O +ATOM 998 CB ASP A 132 20.656 -4.629 15.351 1.00 20.69 C +ATOM 999 CG ASP A 132 22.082 -4.697 15.644 1.00 23.97 C +ATOM 1000 OD1 ASP A 132 22.409 -4.925 16.844 1.00 33.27 O +ATOM 1001 OD2 ASP A 132 22.975 -4.567 14.804 1.00 28.92 O +ATOM 1002 N ARG A 133 21.471 -3.483 12.107 1.00 14.83 N +ATOM 1003 CA ARG A 133 21.932 -2.290 11.416 1.00 14.59 C +ATOM 1004 C ARG A 133 22.352 -2.758 10.026 1.00 13.64 C +ATOM 1005 O ARG A 133 22.753 -3.918 9.849 1.00 13.27 O +ATOM 1006 CB ARG A 133 23.117 -1.683 12.173 1.00 15.99 C +ATOM 1007 CG ARG A 133 23.981 -0.749 11.393 1.00 21.03 C +ATOM 1008 CD ARG A 133 24.930 0.025 12.311 1.00 27.88 C +ATOM 1009 NE ARG A 133 26.010 0.754 11.652 1.00 35.17 N +ATOM 1010 CZ ARG A 133 27.244 0.773 12.113 1.00 37.25 C +ATOM 1011 NH1 ARG A 133 27.545 0.109 13.219 1.00 39.70 N +ATOM 1012 NH2 ARG A 133 28.181 1.464 11.480 1.00 39.55 N +ATOM 1013 N VAL A 134 22.182 -1.876 9.043 1.00 12.91 N +ATOM 1014 CA VAL A 134 22.540 -2.210 7.654 1.00 12.96 C +ATOM 1015 C VAL A 134 23.084 -0.982 6.995 1.00 12.61 C +ATOM 1016 O VAL A 134 22.608 0.129 7.221 1.00 11.97 O +ATOM 1017 CB VAL A 134 21.305 -2.756 6.845 1.00 12.06 C +ATOM 1018 CG1 VAL A 134 20.112 -1.829 6.944 1.00 13.31 C +ATOM 1019 CG2 VAL A 134 21.725 -3.061 5.384 1.00 12.39 C +ATOM 1020 N GLN A 135 24.114 -1.191 6.170 1.00 11.84 N +ATOM 1021 CA GLN A 135 24.572 -0.158 5.228 1.00 11.12 C +ATOM 1022 C GLN A 135 24.289 -0.716 3.866 1.00 11.42 C +ATOM 1023 O GLN A 135 24.680 -1.862 3.558 1.00 12.71 O +ATOM 1024 CB GLN A 135 26.086 0.110 5.346 1.00 11.86 C +ATOM 1025 CG GLN A 135 26.399 0.850 6.631 1.00 11.99 C +ATOM 1026 CD GLN A 135 27.864 0.923 6.941 1.00 15.51 C +ATOM 1027 OE1 GLN A 135 28.688 0.363 6.212 1.00 17.56 O +ATOM 1028 NE2 GLN A 135 28.200 1.637 8.011 1.00 17.38 N +ATOM 1029 N VAL A 136 23.583 0.089 3.065 1.00 10.51 N +ATOM 1030 CA VAL A 136 23.412 -0.270 1.655 1.00 10.22 C +ATOM 1031 C VAL A 136 24.414 0.587 0.880 1.00 10.45 C +ATOM 1032 O VAL A 136 24.297 1.823 0.884 1.00 11.81 O +ATOM 1033 CB VAL A 136 21.988 0.028 1.175 1.00 10.63 C +ATOM 1034 CG1 VAL A 136 21.855 -0.304 -0.316 1.00 11.56 C +ATOM 1035 CG2 VAL A 136 21.066 -0.944 1.920 1.00 11.39 C +ATOM 1036 N ILE A 137 25.410 -0.025 0.237 1.00 9.29 N +ATOM 1037 CA ILE A 137 26.435 0.766 -0.476 1.00 9.26 C +ATOM 1038 C ILE A 137 26.097 0.576 -1.953 1.00 9.73 C +ATOM 1039 O ILE A 137 25.981 -0.547 -2.389 1.00 11.17 O +ATOM 1040 CB ILE A 137 27.815 0.161 -0.135 1.00 10.17 C +ATOM 1041 CG1 ILE A 137 28.076 0.224 1.369 1.00 13.01 C +ATOM 1042 CG2 ILE A 137 28.929 0.908 -0.892 1.00 12.24 C +ATOM 1043 CD1 ILE A 137 29.027 -0.863 1.855 1.00 15.67 C +ATOM 1044 N SER A 138 25.924 1.656 -2.713 1.00 10.35 N +ATOM 1045 CA SER A 138 25.430 1.372 -4.067 1.00 10.59 C +ATOM 1046 C SER A 138 26.091 2.324 -5.063 1.00 10.49 C +ATOM 1047 O SER A 138 26.434 3.480 -4.747 1.00 11.13 O +ATOM 1048 CB SER A 138 23.906 1.535 -4.128 1.00 11.33 C +ATOM 1049 OG SER A 138 23.431 0.978 -5.364 1.00 11.76 O +ATOM 1050 N LYS A 139 26.282 1.795 -6.272 1.00 11.83 N +ATOM 1051 CA LYS A 139 26.852 2.592 -7.377 1.00 11.77 C +ATOM 1052 C LYS A 139 26.033 2.331 -8.623 1.00 11.53 C +ATOM 1053 O LYS A 139 26.058 1.231 -9.196 1.00 11.60 O +ATOM 1054 CB LYS A 139 28.299 2.160 -7.636 1.00 11.42 C +ATOM 1055 CG LYS A 139 28.970 2.869 -8.863 1.00 13.16 C +ATOM 1056 CD LYS A 139 29.260 4.337 -8.571 1.00 11.65 C +ATOM 1057 CE LYS A 139 30.021 4.999 -9.718 1.00 12.90 C +ATOM 1058 NZ LYS A 139 29.180 5.080 -10.968 1.00 13.92 N +ATOM 1059 N SER A 140 25.298 3.357 -9.007 1.00 12.77 N +ATOM 1060 CA SER A 140 24.576 3.311 -10.284 1.00 12.20 C +ATOM 1061 C SER A 140 25.507 3.928 -11.343 1.00 13.94 C +ATOM 1062 O SER A 140 26.323 4.784 -11.020 1.00 13.76 O +ATOM 1063 CB SER A 140 23.339 4.164 -10.150 1.00 12.31 C +ATOM 1064 OG SER A 140 22.818 4.522 -11.473 1.00 16.30 O +ATOM 1065 N ASN A 141 25.373 3.539 -12.620 1.00 14.28 N +ATOM 1066 CA ASN A 141 26.179 4.219 -13.636 1.00 15.29 C +ATOM 1067 C ASN A 141 25.876 5.715 -13.687 1.00 16.59 C +ATOM 1068 O ASN A 141 26.684 6.481 -14.234 1.00 18.54 O +ATOM 1069 CB ASN A 141 25.882 3.646 -15.030 1.00 15.40 C +ATOM 1070 CG ASN A 141 26.390 2.240 -15.203 1.00 16.22 C +ATOM 1071 OD1 ASN A 141 27.303 1.803 -14.487 1.00 17.13 O +ATOM 1072 ND2 ASN A 141 25.842 1.511 -16.171 1.00 15.29 N +ATOM 1073 N ASP A 142 24.763 6.132 -13.093 1.00 17.60 N +ATOM 1074 CA ASP A 142 24.325 7.522 -13.211 1.00 17.95 C +ATOM 1075 C ASP A 142 24.679 8.426 -12.040 1.00 17.82 C +ATOM 1076 O ASP A 142 24.252 9.565 -11.993 1.00 18.62 O +ATOM 1077 CB ASP A 142 22.829 7.560 -13.477 1.00 20.29 C +ATOM 1078 CG ASP A 142 22.469 6.840 -14.784 1.00 26.11 C +ATOM 1079 OD1 ASP A 142 23.072 7.183 -15.817 1.00 34.44 O +ATOM 1080 OD2 ASP A 142 21.614 5.935 -14.887 1.00 33.53 O +ATOM 1081 N ASP A 143 25.417 7.889 -11.068 1.00 15.65 N +ATOM 1082 CA ASP A 143 25.807 8.697 -9.911 1.00 14.48 C +ATOM 1083 C ASP A 143 27.077 8.146 -9.299 1.00 14.33 C +ATOM 1084 O ASP A 143 27.645 7.156 -9.754 1.00 15.08 O +ATOM 1085 CB ASP A 143 24.674 8.641 -8.885 1.00 15.37 C +ATOM 1086 CG ASP A 143 24.581 9.868 -7.993 1.00 14.41 C +ATOM 1087 OD1 ASP A 143 25.488 10.753 -7.985 1.00 16.01 O +ATOM 1088 OD2 ASP A 143 23.594 10.019 -7.219 1.00 16.07 O +ATOM 1089 N GLU A 144 27.556 8.870 -8.297 1.00 13.68 N +ATOM 1090 CA GLU A 144 28.674 8.448 -7.466 1.00 14.39 C +ATOM 1091 C GLU A 144 28.258 7.333 -6.531 1.00 12.46 C +ATOM 1092 O GLU A 144 27.065 7.035 -6.379 1.00 13.58 O +ATOM 1093 CB GLU A 144 29.190 9.620 -6.628 1.00 15.81 C +ATOM 1094 CG GLU A 144 29.552 10.823 -7.485 1.00 22.32 C +ATOM 1095 CD GLU A 144 30.789 10.614 -8.323 1.00 30.85 C +ATOM 1096 OE1 GLU A 144 31.501 9.603 -8.147 1.00 32.36 O +ATOM 1097 OE2 GLU A 144 31.083 11.505 -9.160 1.00 38.81 O +ATOM 1098 N GLN A 145 29.246 6.714 -5.872 1.00 12.73 N +ATOM 1099 CA GLN A 145 28.953 5.645 -4.893 1.00 11.60 C +ATOM 1100 C GLN A 145 28.484 6.288 -3.589 1.00 12.06 C +ATOM 1101 O GLN A 145 29.123 7.225 -3.105 1.00 12.85 O +ATOM 1102 CB GLN A 145 30.227 4.811 -4.637 1.00 10.86 C +ATOM 1103 CG GLN A 145 29.994 3.570 -3.770 1.00 10.90 C +ATOM 1104 CD GLN A 145 31.125 2.581 -3.915 1.00 12.71 C +ATOM 1105 OE1 GLN A 145 31.530 2.220 -5.032 1.00 13.38 O +ATOM 1106 NE2 GLN A 145 31.668 2.135 -2.759 1.00 11.17 N +ATOM 1107 N TYR A 146 27.371 5.777 -3.042 1.00 11.72 N +ATOM 1108 CA TYR A 146 26.768 6.315 -1.805 1.00 11.47 C +ATOM 1109 C TYR A 146 26.498 5.213 -0.797 1.00 10.96 C +ATOM 1110 O TYR A 146 26.359 4.049 -1.169 1.00 11.85 O +ATOM 1111 CB TYR A 146 25.430 7.045 -2.068 1.00 12.15 C +ATOM 1112 CG TYR A 146 25.624 8.444 -2.571 1.00 11.81 C +ATOM 1113 CD1 TYR A 146 25.717 8.701 -3.943 1.00 13.56 C +ATOM 1114 CD2 TYR A 146 25.748 9.498 -1.687 1.00 12.17 C +ATOM 1115 CE1 TYR A 146 25.909 9.997 -4.386 1.00 14.07 C +ATOM 1116 CE2 TYR A 146 25.889 10.808 -2.148 1.00 14.14 C +ATOM 1117 CZ TYR A 146 26.017 11.024 -3.482 1.00 14.57 C +ATOM 1118 OH TYR A 146 26.209 12.342 -3.940 1.00 16.70 O +ATOM 1119 N ILE A 147 26.404 5.620 0.483 1.00 10.75 N +ATOM 1120 CA ILE A 147 26.112 4.666 1.581 1.00 10.85 C +ATOM 1121 C ILE A 147 24.825 5.124 2.240 1.00 10.91 C +ATOM 1122 O ILE A 147 24.747 6.266 2.699 1.00 12.59 O +ATOM 1123 CB ILE A 147 27.201 4.733 2.678 1.00 11.55 C +ATOM 1124 CG1 ILE A 147 28.568 4.449 2.052 1.00 13.08 C +ATOM 1125 CG2 ILE A 147 26.865 3.691 3.790 1.00 13.23 C +ATOM 1126 CD1 ILE A 147 29.722 5.081 2.853 1.00 11.89 C +ATOM 1127 N TRP A 148 23.819 4.246 2.266 1.00 10.85 N +ATOM 1128 CA TRP A 148 22.567 4.503 2.987 1.00 10.01 C +ATOM 1129 C TRP A 148 22.639 3.655 4.251 1.00 12.15 C +ATOM 1130 O TRP A 148 23.040 2.485 4.192 1.00 11.80 O +ATOM 1131 CB TRP A 148 21.439 4.044 2.061 1.00 11.26 C +ATOM 1132 CG TRP A 148 20.035 4.084 2.594 1.00 11.05 C +ATOM 1133 CD1 TRP A 148 19.079 5.030 2.302 1.00 12.78 C +ATOM 1134 CD2 TRP A 148 19.389 3.087 3.382 1.00 13.14 C +ATOM 1135 NE1 TRP A 148 17.879 4.697 2.902 1.00 13.62 N +ATOM 1136 CE2 TRP A 148 18.030 3.515 3.568 1.00 13.21 C +ATOM 1137 CE3 TRP A 148 19.809 1.885 3.957 1.00 14.02 C +ATOM 1138 CZ2 TRP A 148 17.093 2.764 4.324 1.00 14.97 C +ATOM 1139 CZ3 TRP A 148 18.862 1.108 4.690 1.00 16.27 C +ATOM 1140 CH2 TRP A 148 17.534 1.570 4.855 1.00 13.95 C +ATOM 1141 N GLU A 149 22.316 4.239 5.409 1.00 11.49 N +ATOM 1142 CA GLU A 149 22.456 3.448 6.657 1.00 11.80 C +ATOM 1143 C GLU A 149 21.238 3.566 7.521 1.00 12.07 C +ATOM 1144 O GLU A 149 20.712 4.673 7.697 1.00 13.43 O +ATOM 1145 CB GLU A 149 23.679 3.906 7.468 1.00 12.61 C +ATOM 1146 CG GLU A 149 23.980 3.014 8.681 1.00 13.31 C +ATOM 1147 CD GLU A 149 25.417 3.171 9.238 1.00 17.06 C +ATOM 1148 OE1 GLU A 149 26.056 4.165 8.978 1.00 19.56 O +ATOM 1149 OE2 GLU A 149 25.939 2.248 9.887 1.00 24.58 O +ATOM 1150 N SER A 150 20.855 2.434 8.107 1.00 11.79 N +ATOM 1151 CA SER A 150 19.683 2.397 9.000 1.00 11.73 C +ATOM 1152 C SER A 150 19.912 1.456 10.164 1.00 14.43 C +ATOM 1153 O SER A 150 20.557 0.428 10.018 1.00 14.24 O +ATOM 1154 CB SER A 150 18.456 1.874 8.203 1.00 14.27 C +ATOM 1155 OG SER A 150 17.334 1.617 9.059 1.00 15.27 O +ATOM 1156 N ASN A 151 19.350 1.824 11.319 1.00 15.32 N +ATOM 1157 CA ASN A 151 19.394 0.926 12.469 1.00 16.43 C +ATOM 1158 C ASN A 151 17.996 0.614 12.892 1.00 16.72 C +ATOM 1159 O ASN A 151 17.713 0.355 14.054 1.00 17.35 O +ATOM 1160 CB ASN A 151 20.169 1.632 13.586 1.00 16.64 C +ATOM 1161 CG ASN A 151 19.475 2.886 14.043 1.00 18.66 C +ATOM 1162 OD1 ASN A 151 18.510 3.322 13.434 1.00 19.97 O +ATOM 1163 ND2 ASN A 151 20.011 3.518 15.076 1.00 27.08 N +ATOM 1164 N ALA A 152 17.109 0.568 11.902 1.00 16.13 N +ATOM 1165 CA ALA A 152 15.677 0.252 12.091 1.00 16.92 C +ATOM 1166 C ALA A 152 14.937 1.362 12.836 1.00 17.67 C +ATOM 1167 O ALA A 152 13.762 1.180 13.188 1.00 20.28 O +ATOM 1168 CB ALA A 152 15.433 -1.157 12.754 1.00 17.38 C +ATOM 1169 N GLY A 153 15.597 2.482 13.078 1.00 18.99 N +ATOM 1170 CA GLY A 153 14.950 3.613 13.716 1.00 20.17 C +ATOM 1171 C GLY A 153 14.252 4.446 12.658 1.00 20.28 C +ATOM 1172 O GLY A 153 14.283 4.097 11.477 1.00 19.83 O +ATOM 1173 N GLY A 154 13.691 5.582 13.066 1.00 19.18 N +ATOM 1174 CA GLY A 154 12.881 6.401 12.178 1.00 19.18 C +ATOM 1175 C GLY A 154 13.606 7.260 11.163 1.00 17.89 C +ATOM 1176 O GLY A 154 12.979 7.863 10.295 1.00 18.61 O +ATOM 1177 N SER A 155 14.923 7.326 11.281 1.00 18.53 N +ATOM 1178 CA SER A 155 15.714 8.147 10.356 1.00 17.74 C +ATOM 1179 C SER A 155 16.843 7.321 9.748 1.00 17.16 C +ATOM 1180 O SER A 155 17.312 6.335 10.341 1.00 17.80 O +ATOM 1181 CB SER A 155 16.301 9.381 11.090 1.00 19.73 C +ATOM 1182 OG SER A 155 17.220 8.989 12.096 1.00 26.25 O +ATOM 1183 N PHE A 156 17.263 7.707 8.548 1.00 16.50 N +ATOM 1184 CA PHE A 156 18.406 7.039 7.922 1.00 14.54 C +ATOM 1185 C PHE A 156 19.360 8.113 7.395 1.00 14.23 C +ATOM 1186 O PHE A 156 18.989 9.286 7.256 1.00 15.84 O +ATOM 1187 CB PHE A 156 17.994 6.121 6.750 1.00 14.53 C +ATOM 1188 CG PHE A 156 17.229 6.805 5.645 1.00 14.03 C +ATOM 1189 CD1 PHE A 156 17.904 7.315 4.530 1.00 14.63 C +ATOM 1190 CD2 PHE A 156 15.831 6.897 5.681 1.00 15.75 C +ATOM 1191 CE1 PHE A 156 17.222 7.896 3.458 1.00 14.51 C +ATOM 1192 CE2 PHE A 156 15.130 7.472 4.614 1.00 15.57 C +ATOM 1193 CZ PHE A 156 15.834 7.980 3.480 1.00 16.38 C +ATOM 1194 N THR A 157 20.585 7.701 7.092 1.00 13.59 N +ATOM 1195 CA THR A 157 21.533 8.657 6.546 1.00 13.39 C +ATOM 1196 C THR A 157 21.964 8.215 5.171 1.00 12.77 C +ATOM 1197 O THR A 157 21.902 7.038 4.820 1.00 13.77 O +ATOM 1198 CB THR A 157 22.788 8.763 7.394 1.00 13.97 C +ATOM 1199 OG1 THR A 157 23.420 7.478 7.555 1.00 14.77 O +ATOM 1200 CG2 THR A 157 22.426 9.202 8.843 1.00 15.40 C +ATOM 1201 N VAL A 158 22.397 9.198 4.397 1.00 12.76 N +ATOM 1202 CA VAL A 158 22.982 8.906 3.100 1.00 13.30 C +ATOM 1203 C VAL A 158 24.266 9.727 3.048 1.00 14.50 C +ATOM 1204 O VAL A 158 24.234 10.945 3.324 1.00 15.25 O +ATOM 1205 CB VAL A 158 22.049 9.336 1.946 1.00 13.60 C +ATOM 1206 CG1 VAL A 158 22.728 9.077 0.629 1.00 15.90 C +ATOM 1207 CG2 VAL A 158 20.756 8.524 2.005 1.00 15.19 C +ATOM 1208 N THR A 159 25.366 9.082 2.669 1.00 13.56 N +ATOM 1209 CA THR A 159 26.714 9.700 2.705 1.00 13.32 C +ATOM 1210 C THR A 159 27.468 9.329 1.429 1.00 13.50 C +ATOM 1211 O THR A 159 27.459 8.186 0.997 1.00 11.95 O +ATOM 1212 CB THR A 159 27.484 9.155 3.914 1.00 14.44 C +ATOM 1213 OG1 THR A 159 26.725 9.332 5.124 1.00 16.00 O +ATOM 1214 CG2 THR A 159 28.812 9.900 4.154 1.00 15.59 C +ATOM 1215 N LEU A 160 28.080 10.342 0.799 1.00 13.14 N +ATOM 1216 CA LEU A 160 28.933 10.052 -0.350 1.00 13.06 C +ATOM 1217 C LEU A 160 30.040 9.131 0.158 1.00 13.41 C +ATOM 1218 O LEU A 160 30.606 9.347 1.227 1.00 13.08 O +ATOM 1219 CB LEU A 160 29.554 11.381 -0.849 1.00 14.42 C +ATOM 1220 CG LEU A 160 30.563 11.210 -1.972 1.00 15.27 C +ATOM 1221 CD1 LEU A 160 29.835 10.755 -3.205 1.00 18.45 C +ATOM 1222 CD2 LEU A 160 31.192 12.591 -2.210 1.00 20.38 C +ATOM 1223 N ASP A 161 30.320 8.068 -0.594 1.00 12.14 N +ATOM 1224 CA ASP A 161 31.235 6.991 -0.147 1.00 12.28 C +ATOM 1225 C ASP A 161 32.716 7.257 -0.422 1.00 13.61 C +ATOM 1226 O ASP A 161 33.150 7.198 -1.570 1.00 14.56 O +ATOM 1227 CB ASP A 161 30.827 5.679 -0.806 1.00 12.50 C +ATOM 1228 CG ASP A 161 31.481 4.498 -0.172 1.00 11.91 C +ATOM 1229 OD1 ASP A 161 32.556 4.630 0.447 1.00 12.01 O +ATOM 1230 OD2 ASP A 161 30.996 3.387 -0.266 1.00 10.42 O +ATOM 1231 N GLU A 162 33.467 7.572 0.623 1.00 13.84 N +ATOM 1232 CA GLU A 162 34.907 7.713 0.496 1.00 15.60 C +ATOM 1233 C GLU A 162 35.595 6.706 1.443 1.00 15.64 C +ATOM 1234 O GLU A 162 36.732 6.930 1.856 1.00 15.88 O +ATOM 1235 CB GLU A 162 35.338 9.151 0.834 1.00 17.66 C +ATOM 1236 CG GLU A 162 34.864 10.215 -0.154 1.00 21.53 C +ATOM 1237 CD GLU A 162 35.251 11.639 0.232 1.00 31.70 C +ATOM 1238 OE1 GLU A 162 36.009 11.812 1.207 1.00 35.33 O +ATOM 1239 OE2 GLU A 162 34.787 12.572 -0.456 1.00 37.57 O +ATOM 1240 N VAL A 163 34.903 5.632 1.807 1.00 13.23 N +ATOM 1241 CA VAL A 163 35.465 4.675 2.782 1.00 14.00 C +ATOM 1242 C VAL A 163 35.434 3.203 2.403 1.00 12.84 C +ATOM 1243 O VAL A 163 36.120 2.385 2.999 1.00 14.20 O +ATOM 1244 CB VAL A 163 34.849 4.852 4.184 1.00 13.34 C +ATOM 1245 CG1 VAL A 163 35.147 6.283 4.697 1.00 15.53 C +ATOM 1246 CG2 VAL A 163 33.311 4.619 4.158 1.00 15.01 C +ATOM 1247 N ASN A 164 34.603 2.831 1.433 1.00 11.93 N +ATOM 1248 CA ASN A 164 34.473 1.434 1.041 1.00 11.68 C +ATOM 1249 C ASN A 164 35.150 1.095 -0.281 1.00 12.42 C +ATOM 1250 O ASN A 164 35.438 2.006 -1.056 1.00 13.46 O +ATOM 1251 CB ASN A 164 32.991 1.030 0.979 1.00 11.52 C +ATOM 1252 CG ASN A 164 32.303 1.177 2.315 1.00 11.17 C +ATOM 1253 OD1 ASN A 164 32.755 0.558 3.302 1.00 12.59 O +ATOM 1254 ND2 ASN A 164 31.279 2.001 2.390 1.00 11.10 N +ATOM 1255 N GLU A 165 35.378 -0.185 -0.535 1.00 12.65 N +ATOM 1256 CA GLU A 165 35.922 -0.564 -1.852 1.00 14.49 C +ATOM 1257 C GLU A 165 35.026 -0.022 -2.962 1.00 14.69 C +ATOM 1258 O GLU A 165 33.784 0.100 -2.815 1.00 14.56 O +ATOM 1259 CB GLU A 165 36.016 -2.086 -1.955 1.00 14.62 C +ATOM 1260 CG GLU A 165 34.661 -2.790 -1.895 1.00 19.09 C +ATOM 1261 CD GLU A 165 34.767 -4.294 -2.020 1.00 26.46 C +ATOM 1262 OE1 GLU A 165 35.596 -4.782 -2.843 1.00 27.35 O +ATOM 1263 OE2 GLU A 165 34.048 -4.982 -1.257 1.00 30.42 O +ATOM 1264 N ARG A 166 35.611 0.358 -4.092 1.00 13.76 N +ATOM 1265 CA ARG A 166 34.794 0.756 -5.214 1.00 15.12 C +ATOM 1266 C ARG A 166 34.056 -0.443 -5.771 1.00 16.22 C +ATOM 1267 O ARG A 166 34.653 -1.516 -5.983 1.00 17.84 O +ATOM 1268 CB ARG A 166 35.672 1.287 -6.333 1.00 14.19 C +ATOM 1269 CG ARG A 166 36.437 2.527 -5.932 1.00 14.02 C +ATOM 1270 CD ARG A 166 35.583 3.665 -5.486 1.00 13.32 C +ATOM 1271 NE ARG A 166 35.368 3.615 -4.015 1.00 13.41 N +ATOM 1272 CZ ARG A 166 34.675 4.532 -3.350 1.00 14.51 C +ATOM 1273 NH1 ARG A 166 34.109 5.520 -4.025 1.00 16.27 N +ATOM 1274 NH2 ARG A 166 34.533 4.453 -2.013 1.00 15.62 N +ATOM 1275 N ILE A 167 32.768 -0.233 -6.044 1.00 15.59 N +ATOM 1276 CA ILE A 167 31.904 -1.211 -6.672 1.00 17.51 C +ATOM 1277 C ILE A 167 31.998 -0.699 -8.152 1.00 18.10 C +ATOM 1278 O ILE A 167 31.987 0.463 -8.412 1.00 20.54 O +ATOM 1279 CB ILE A 167 30.436 -0.982 -6.119 1.00 16.99 C +ATOM 1280 CG1 ILE A 167 30.342 -1.274 -4.624 1.00 22.57 C +ATOM 1281 CG2 ILE A 167 29.406 -1.786 -6.911 1.00 20.53 C +ATOM 1282 CD1 ILE A 167 28.890 -1.036 -4.085 1.00 22.86 C +ATOM 1283 N GLY A 168 32.081 -1.548 -9.109 1.00 19.91 N +ATOM 1284 CA GLY A 168 32.107 -1.014 -10.448 1.00 16.64 C +ATOM 1285 C GLY A 168 30.708 -0.523 -10.758 1.00 16.02 C +ATOM 1286 O GLY A 168 30.507 0.574 -11.328 1.00 15.28 O +ATOM 1287 N ARG A 169 29.754 -1.385 -10.416 1.00 13.71 N +ATOM 1288 CA ARG A 169 28.323 -1.048 -10.529 1.00 12.75 C +ATOM 1289 C ARG A 169 27.601 -2.080 -9.695 1.00 13.29 C +ATOM 1290 O ARG A 169 27.993 -3.244 -9.685 1.00 14.68 O +ATOM 1291 CB ARG A 169 27.850 -1.254 -11.992 1.00 12.87 C +ATOM 1292 CG ARG A 169 26.416 -0.855 -12.240 1.00 12.66 C +ATOM 1293 CD ARG A 169 25.813 -1.448 -13.586 1.00 12.67 C +ATOM 1294 NE ARG A 169 25.899 -2.917 -13.623 1.00 12.81 N +ATOM 1295 CZ ARG A 169 26.759 -3.606 -14.391 1.00 13.50 C +ATOM 1296 NH1 ARG A 169 27.574 -2.946 -15.201 1.00 15.22 N +ATOM 1297 NH2 ARG A 169 26.787 -4.939 -14.358 1.00 14.88 N +ATOM 1298 N GLY A 170 26.533 -1.645 -8.999 1.00 11.60 N +ATOM 1299 CA GLY A 170 25.748 -2.580 -8.211 1.00 11.81 C +ATOM 1300 C GLY A 170 25.575 -2.142 -6.784 1.00 11.08 C +ATOM 1301 O GLY A 170 25.657 -0.960 -6.457 1.00 12.69 O +ATOM 1302 N THR A 171 25.315 -3.129 -5.929 1.00 10.25 N +ATOM 1303 CA THR A 171 24.936 -2.776 -4.565 1.00 11.12 C +ATOM 1304 C THR A 171 25.505 -3.827 -3.617 1.00 11.28 C +ATOM 1305 O THR A 171 25.513 -5.023 -3.915 1.00 12.20 O +ATOM 1306 CB THR A 171 23.393 -2.853 -4.494 1.00 12.08 C +ATOM 1307 OG1 THR A 171 22.816 -1.800 -5.313 1.00 11.85 O +ATOM 1308 CG2 THR A 171 22.878 -2.566 -3.082 1.00 13.21 C +ATOM 1309 N ILE A 172 25.927 -3.354 -2.439 1.00 10.31 N +ATOM 1310 CA ILE A 172 26.300 -4.243 -1.335 1.00 10.95 C +ATOM 1311 C ILE A 172 25.370 -3.966 -0.173 1.00 10.69 C +ATOM 1312 O ILE A 172 25.225 -2.813 0.247 1.00 11.91 O +ATOM 1313 CB ILE A 172 27.700 -3.917 -0.848 1.00 11.22 C +ATOM 1314 CG1 ILE A 172 28.695 -4.250 -1.965 1.00 11.78 C +ATOM 1315 CG2 ILE A 172 28.044 -4.796 0.398 1.00 12.79 C +ATOM 1316 CD1 ILE A 172 30.176 -3.871 -1.634 1.00 15.37 C +ATOM 1317 N LEU A 173 24.756 -5.009 0.356 1.00 10.88 N +ATOM 1318 CA LEU A 173 24.007 -4.907 1.585 1.00 11.32 C +ATOM 1319 C LEU A 173 24.973 -5.427 2.638 1.00 10.85 C +ATOM 1320 O LEU A 173 25.332 -6.609 2.619 1.00 12.64 O +ATOM 1321 CB LEU A 173 22.755 -5.791 1.531 1.00 11.03 C +ATOM 1322 CG LEU A 173 21.487 -4.991 1.193 1.00 12.32 C +ATOM 1323 CD1 LEU A 173 21.559 -4.418 -0.201 1.00 14.11 C +ATOM 1324 CD2 LEU A 173 20.321 -5.971 1.309 1.00 13.62 C +ATOM 1325 N ARG A 174 25.363 -4.547 3.554 1.00 10.22 N +ATOM 1326 CA ARG A 174 26.299 -4.924 4.608 1.00 11.54 C +ATOM 1327 C ARG A 174 25.463 -5.038 5.887 1.00 10.89 C +ATOM 1328 O ARG A 174 25.007 -4.024 6.438 1.00 11.44 O +ATOM 1329 CB ARG A 174 27.417 -3.877 4.718 1.00 10.94 C +ATOM 1330 CG ARG A 174 28.383 -4.128 5.942 1.00 11.31 C +ATOM 1331 CD ARG A 174 29.438 -3.065 6.014 1.00 11.90 C +ATOM 1332 NE ARG A 174 30.352 -3.153 4.857 1.00 11.17 N +ATOM 1333 CZ ARG A 174 31.107 -2.146 4.433 1.00 11.79 C +ATOM 1334 NH1 ARG A 174 30.986 -0.933 5.000 1.00 13.28 N +ATOM 1335 NH2 ARG A 174 31.974 -2.390 3.420 1.00 11.72 N +ATOM 1336 N LEU A 175 25.268 -6.281 6.338 1.00 11.00 N +ATOM 1337 CA LEU A 175 24.378 -6.575 7.475 1.00 11.72 C +ATOM 1338 C LEU A 175 25.256 -6.706 8.709 1.00 11.91 C +ATOM 1339 O LEU A 175 26.235 -7.463 8.701 1.00 13.39 O +ATOM 1340 CB LEU A 175 23.653 -7.907 7.267 1.00 12.19 C +ATOM 1341 CG LEU A 175 22.823 -8.055 5.996 1.00 15.78 C +ATOM 1342 CD1 LEU A 175 21.923 -9.283 6.271 1.00 16.90 C +ATOM 1343 CD2 LEU A 175 21.992 -6.894 5.638 1.00 17.48 C +ATOM 1344 N PHE A 176 24.916 -5.927 9.736 1.00 12.89 N +ATOM 1345 CA PHE A 176 25.616 -6.076 11.026 1.00 13.38 C +ATOM 1346 C PHE A 176 24.753 -6.999 11.838 1.00 14.40 C +ATOM 1347 O PHE A 176 23.688 -6.629 12.339 1.00 14.72 O +ATOM 1348 CB PHE A 176 25.786 -4.719 11.687 1.00 14.28 C +ATOM 1349 CG PHE A 176 26.679 -3.787 10.905 1.00 15.59 C +ATOM 1350 CD1 PHE A 176 26.176 -3.064 9.849 1.00 13.59 C +ATOM 1351 CD2 PHE A 176 28.021 -3.643 11.241 1.00 16.41 C +ATOM 1352 CE1 PHE A 176 27.004 -2.238 9.106 1.00 15.77 C +ATOM 1353 CE2 PHE A 176 28.869 -2.805 10.525 1.00 18.31 C +ATOM 1354 CZ PHE A 176 28.342 -2.077 9.447 1.00 15.80 C +ATOM 1355 N LEU A 177 25.203 -8.238 11.920 1.00 14.60 N +ATOM 1356 CA LEU A 177 24.423 -9.300 12.531 1.00 14.77 C +ATOM 1357 C LEU A 177 24.225 -9.138 14.033 1.00 15.75 C +ATOM 1358 O LEU A 177 25.103 -8.676 14.760 1.00 16.26 O +ATOM 1359 CB LEU A 177 25.099 -10.631 12.234 1.00 15.17 C +ATOM 1360 CG LEU A 177 25.171 -11.070 10.771 1.00 15.43 C +ATOM 1361 CD1 LEU A 177 25.866 -12.458 10.708 1.00 19.53 C +ATOM 1362 CD2 LEU A 177 23.823 -11.186 10.067 1.00 16.38 C +ATOM 1363 N LYS A 178 23.037 -9.540 14.459 1.00 16.17 N +ATOM 1364 CA LYS A 178 22.733 -9.594 15.912 1.00 18.03 C +ATOM 1365 C LYS A 178 23.618 -10.647 16.571 1.00 19.55 C +ATOM 1366 O LYS A 178 23.992 -11.614 15.945 1.00 19.64 O +ATOM 1367 CB LYS A 178 21.282 -9.978 16.107 1.00 18.01 C +ATOM 1368 CG LYS A 178 20.278 -8.938 15.624 1.00 17.30 C +ATOM 1369 CD LYS A 178 18.885 -9.556 15.559 1.00 15.68 C +ATOM 1370 CE LYS A 178 17.796 -8.529 15.399 1.00 18.54 C +ATOM 1371 NZ LYS A 178 16.381 -9.113 15.295 1.00 17.82 N +ATOM 1372 N ASP A 179 23.871 -10.481 17.862 1.00 22.26 N +ATOM 1373 CA ASP A 179 24.811 -11.372 18.561 1.00 25.69 C +ATOM 1374 C ASP A 179 24.383 -12.833 18.593 1.00 26.32 C +ATOM 1375 O ASP A 179 25.235 -13.734 18.717 1.00 26.73 O +ATOM 1376 CB ASP A 179 25.031 -10.873 19.988 1.00 26.97 C +ATOM 1377 CG ASP A 179 26.019 -9.756 20.060 1.00 32.62 C +ATOM 1378 OD1 ASP A 179 26.803 -9.622 19.099 1.00 34.82 O +ATOM 1379 OD2 ASP A 179 26.091 -8.966 21.023 1.00 38.46 O +ATOM 1380 N ASP A 180 23.088 -13.095 18.464 1.00 26.82 N +ATOM 1381 CA ASP A 180 22.637 -14.471 18.489 1.00 27.71 C +ATOM 1382 C ASP A 180 22.365 -15.026 17.105 1.00 26.39 C +ATOM 1383 O ASP A 180 21.808 -16.111 16.951 1.00 25.25 O +ATOM 1384 CB ASP A 180 21.413 -14.618 19.394 1.00 29.28 C +ATOM 1385 CG ASP A 180 20.174 -14.010 18.804 1.00 33.69 C +ATOM 1386 OD1 ASP A 180 20.268 -12.943 18.160 1.00 34.86 O +ATOM 1387 OD2 ASP A 180 19.044 -14.525 18.948 1.00 40.63 O +ATOM 1388 N GLN A 181 22.789 -14.294 16.066 1.00 24.20 N +ATOM 1389 CA GLN A 181 22.552 -14.768 14.727 1.00 24.10 C +ATOM 1390 C GLN A 181 23.860 -14.949 13.965 1.00 24.09 C +ATOM 1391 O GLN A 181 23.862 -14.929 12.738 1.00 24.15 O +ATOM 1392 CB GLN A 181 21.621 -13.794 13.957 1.00 22.71 C +ATOM 1393 CG GLN A 181 20.299 -13.572 14.629 1.00 24.69 C +ATOM 1394 CD GLN A 181 19.468 -14.827 14.708 1.00 24.79 C +ATOM 1395 OE1 GLN A 181 19.446 -15.638 13.789 1.00 25.92 O +ATOM 1396 NE2 GLN A 181 18.741 -14.970 15.820 1.00 27.75 N +ATOM 1397 N LEU A 182 24.950 -15.203 14.688 1.00 24.19 N +ATOM 1398 CA LEU A 182 26.232 -15.342 14.021 1.00 23.90 C +ATOM 1399 C LEU A 182 26.367 -16.613 13.204 1.00 23.75 C +ATOM 1400 O LEU A 182 27.361 -16.808 12.512 1.00 23.12 O +ATOM 1401 CB LEU A 182 27.382 -15.186 15.012 1.00 24.53 C +ATOM 1402 CG LEU A 182 27.338 -13.899 15.822 1.00 25.60 C +ATOM 1403 CD1 LEU A 182 28.549 -13.788 16.696 1.00 26.28 C +ATOM 1404 CD2 LEU A 182 27.270 -12.683 14.827 1.00 26.82 C +ATOM 1405 N GLU A 183 25.369 -17.493 13.246 1.00 22.60 N +ATOM 1406 CA GLU A 183 25.490 -18.695 12.437 1.00 21.74 C +ATOM 1407 C GLU A 183 25.550 -18.346 10.951 1.00 21.94 C +ATOM 1408 O GLU A 183 25.972 -19.138 10.116 1.00 20.97 O +ATOM 1409 CB GLU A 183 24.284 -19.631 12.687 1.00 22.81 C +ATOM 1410 CG GLU A 183 22.952 -19.030 12.254 1.00 22.91 C +ATOM 1411 CD GLU A 183 21.726 -19.856 12.736 1.00 22.62 C +ATOM 1412 OE1 GLU A 183 21.387 -19.653 13.921 1.00 27.68 O +ATOM 1413 OE2 GLU A 183 21.136 -20.627 11.951 1.00 25.34 O +ATOM 1414 N TYR A 184 25.049 -17.158 10.616 1.00 20.91 N +ATOM 1415 CA TYR A 184 25.007 -16.803 9.208 1.00 21.03 C +ATOM 1416 C TYR A 184 26.342 -16.333 8.692 1.00 22.08 C +ATOM 1417 O TYR A 184 26.411 -15.858 7.557 1.00 22.28 O +ATOM 1418 CB TYR A 184 23.883 -15.778 8.920 1.00 19.57 C +ATOM 1419 CG TYR A 184 22.557 -16.401 9.264 1.00 18.59 C +ATOM 1420 CD1 TYR A 184 21.855 -16.011 10.402 1.00 19.58 C +ATOM 1421 CD2 TYR A 184 22.051 -17.436 8.500 1.00 17.34 C +ATOM 1422 CE1 TYR A 184 20.643 -16.674 10.768 1.00 19.52 C +ATOM 1423 CE2 TYR A 184 20.863 -18.093 8.828 1.00 19.74 C +ATOM 1424 CZ TYR A 184 20.156 -17.689 9.972 1.00 21.83 C +ATOM 1425 OH TYR A 184 18.989 -18.366 10.311 1.00 21.51 O +ATOM 1426 N LEU A 185 27.370 -16.428 9.522 1.00 21.86 N +ATOM 1427 CA LEU A 185 28.764 -16.187 9.101 1.00 22.26 C +ATOM 1428 C LEU A 185 29.407 -17.489 8.659 1.00 24.03 C +ATOM 1429 O LEU A 185 30.464 -17.500 8.037 1.00 24.03 O +ATOM 1430 CB LEU A 185 29.597 -15.607 10.242 1.00 23.19 C +ATOM 1431 CG LEU A 185 29.202 -14.242 10.801 1.00 22.47 C +ATOM 1432 CD1 LEU A 185 29.972 -13.928 12.078 1.00 24.83 C +ATOM 1433 CD2 LEU A 185 29.417 -13.144 9.753 1.00 23.98 C +ATOM 1434 N GLU A 186 28.779 -18.605 8.998 1.00 23.84 N +ATOM 1435 CA GLU A 186 29.375 -19.906 8.679 1.00 24.98 C +ATOM 1436 C GLU A 186 29.098 -20.443 7.268 1.00 23.62 C +ATOM 1437 O GLU A 186 27.959 -20.513 6.776 1.00 23.62 O +ATOM 1438 CB GLU A 186 28.893 -20.924 9.718 1.00 24.45 C +ATOM 1439 CG GLU A 186 29.200 -20.572 11.159 1.00 29.99 C +ATOM 1440 CD GLU A 186 28.417 -21.465 12.118 1.00 35.36 C +ATOM 1441 OE1 GLU A 186 27.623 -22.327 11.661 1.00 37.91 O +ATOM 1442 OE2 GLU A 186 28.605 -21.289 13.336 1.00 40.41 O +ATOM 1443 N GLU A 187 30.157 -20.911 6.606 1.00 24.73 N +ATOM 1444 CA GLU A 187 30.053 -21.429 5.264 1.00 23.89 C +ATOM 1445 C GLU A 187 28.987 -22.493 5.056 1.00 24.37 C +ATOM 1446 O GLU A 187 28.227 -22.447 4.110 1.00 24.09 O +ATOM 1447 CB GLU A 187 31.430 -22.006 4.829 1.00 24.81 C +ATOM 1448 CG GLU A 187 31.413 -22.699 3.486 1.00 26.69 C +ATOM 1449 CD GLU A 187 32.790 -23.256 3.073 1.00 24.13 C +ATOM 1450 OE1 GLU A 187 33.662 -23.355 3.965 1.00 30.45 O +ATOM 1451 OE2 GLU A 187 32.978 -23.572 1.881 1.00 28.81 O +ATOM 1452 N LYS A 188 28.968 -23.485 5.936 1.00 24.97 N +ATOM 1453 CA LYS A 188 28.039 -24.587 5.769 1.00 25.73 C +ATOM 1454 C LYS A 188 26.578 -24.114 5.898 1.00 24.13 C +ATOM 1455 O LYS A 188 25.727 -24.483 5.089 1.00 25.46 O +ATOM 1456 CB LYS A 188 28.363 -25.679 6.795 1.00 26.22 C +ATOM 1457 CG LYS A 188 27.519 -26.921 6.673 1.00 30.35 C +ATOM 1458 N ARG A 189 26.344 -23.246 6.872 1.00 24.94 N +ATOM 1459 CA ARG A 189 25.009 -22.692 7.104 1.00 24.59 C +ATOM 1460 C ARG A 189 24.530 -21.875 5.902 1.00 24.04 C +ATOM 1461 O ARG A 189 23.431 -22.067 5.378 1.00 24.27 O +ATOM 1462 CB ARG A 189 25.006 -21.834 8.356 1.00 24.34 C +ATOM 1463 CG ARG A 189 23.608 -21.322 8.694 1.00 23.56 C +ATOM 1464 CD ARG A 189 22.629 -22.427 9.164 1.00 25.79 C +ATOM 1465 NE ARG A 189 21.376 -21.808 9.644 1.00 23.93 N +ATOM 1466 CZ ARG A 189 20.168 -22.072 9.180 1.00 24.40 C +ATOM 1467 NH1 ARG A 189 19.967 -22.969 8.221 1.00 26.80 N +ATOM 1468 NH2 ARG A 189 19.132 -21.410 9.698 1.00 25.67 N +ATOM 1469 N ILE A 190 25.385 -20.968 5.434 1.00 24.14 N +ATOM 1470 CA ILE A 190 25.010 -20.194 4.249 1.00 23.19 C +ATOM 1471 C ILE A 190 24.672 -21.042 3.042 1.00 23.92 C +ATOM 1472 O ILE A 190 23.657 -20.851 2.393 1.00 22.40 O +ATOM 1473 CB ILE A 190 26.137 -19.188 3.884 1.00 23.13 C +ATOM 1474 CG1 ILE A 190 26.387 -18.211 5.016 1.00 23.83 C +ATOM 1475 CG2 ILE A 190 25.834 -18.506 2.535 1.00 22.53 C +ATOM 1476 CD1 ILE A 190 27.700 -17.469 4.845 1.00 24.47 C +ATOM 1477 N LYS A 191 25.509 -22.046 2.723 1.00 24.16 N +ATOM 1478 CA LYS A 191 25.239 -22.839 1.552 1.00 25.09 C +ATOM 1479 C LYS A 191 23.919 -23.593 1.723 1.00 24.29 C +ATOM 1480 O LYS A 191 23.192 -23.820 0.752 1.00 24.93 O +ATOM 1481 CB LYS A 191 26.330 -23.920 1.353 1.00 24.97 C +ATOM 1482 CG LYS A 191 27.699 -23.336 1.042 1.00 28.60 C +ATOM 1483 CD LYS A 191 28.682 -24.431 0.591 1.00 35.41 C +ATOM 1484 CE LYS A 191 29.954 -23.737 0.171 1.00 39.40 C +ATOM 1485 NZ LYS A 191 31.007 -24.749 -0.092 1.00 45.73 N +ATOM 1486 N GLU A 192 23.634 -24.021 2.954 1.00 25.29 N +ATOM 1487 CA GLU A 192 22.424 -24.776 3.232 1.00 26.36 C +ATOM 1488 C GLU A 192 21.184 -23.917 3.007 1.00 25.26 C +ATOM 1489 O GLU A 192 20.188 -24.365 2.427 1.00 25.34 O +ATOM 1490 CB GLU A 192 22.462 -25.289 4.670 1.00 26.92 C +ATOM 1491 CG GLU A 192 21.098 -25.705 5.169 1.00 34.28 C +ATOM 1492 CD GLU A 192 21.158 -26.290 6.550 1.00 42.57 C +ATOM 1493 OE1 GLU A 192 22.291 -26.373 7.108 1.00 47.52 O +ATOM 1494 OE2 GLU A 192 20.074 -26.686 7.048 1.00 47.47 O +ATOM 1495 N VAL A 193 21.271 -22.659 3.435 1.00 24.16 N +ATOM 1496 CA VAL A 193 20.135 -21.741 3.257 1.00 23.42 C +ATOM 1497 C VAL A 193 19.855 -21.405 1.791 1.00 23.67 C +ATOM 1498 O VAL A 193 18.701 -21.387 1.361 1.00 23.95 O +ATOM 1499 CB VAL A 193 20.322 -20.475 4.141 1.00 23.01 C +ATOM 1500 CG1 VAL A 193 19.213 -19.446 3.923 1.00 22.68 C +ATOM 1501 CG2 VAL A 193 20.388 -20.877 5.612 1.00 22.76 C +ATOM 1502 N ILE A 194 20.917 -21.169 1.028 1.00 24.02 N +ATOM 1503 CA ILE A 194 20.809 -20.862 -0.398 1.00 26.36 C +ATOM 1504 C ILE A 194 20.224 -22.003 -1.163 1.00 26.80 C +ATOM 1505 O ILE A 194 19.315 -21.841 -1.947 1.00 27.19 O +ATOM 1506 CB ILE A 194 22.230 -20.559 -0.979 1.00 26.21 C +ATOM 1507 CG1 ILE A 194 22.781 -19.267 -0.392 1.00 28.15 C +ATOM 1508 CG2 ILE A 194 22.195 -20.516 -2.495 1.00 26.98 C +ATOM 1509 CD1 ILE A 194 24.237 -19.040 -0.752 1.00 28.63 C +ATOM 1510 N LYS A 195 20.740 -23.205 -0.905 1.00 28.45 N +ATOM 1511 CA LYS A 195 20.309 -24.360 -1.661 1.00 29.81 C +ATOM 1512 C LYS A 195 18.847 -24.618 -1.424 1.00 29.82 C +ATOM 1513 O LYS A 195 18.135 -25.065 -2.305 1.00 31.00 O +ATOM 1514 CB LYS A 195 21.129 -25.609 -1.286 1.00 29.69 C +ATOM 1515 CG LYS A 195 22.578 -25.578 -1.770 1.00 32.97 C +ATOM 1516 CD LYS A 195 23.380 -26.742 -1.178 1.00 37.32 C +ATOM 1517 N ARG A 196 18.385 -24.267 -0.232 1.00 30.12 N +ATOM 1518 CA ARG A 196 17.006 -24.529 0.141 1.00 30.52 C +ATOM 1519 C ARG A 196 15.973 -23.621 -0.514 1.00 31.15 C +ATOM 1520 O ARG A 196 14.962 -24.078 -1.040 1.00 31.18 O +ATOM 1521 CB ARG A 196 16.852 -24.444 1.662 1.00 30.84 C +ATOM 1522 N HIS A 197 16.213 -22.320 -0.472 1.00 31.30 N +ATOM 1523 CA HIS A 197 15.170 -21.381 -0.865 1.00 32.02 C +ATOM 1524 C HIS A 197 15.467 -20.595 -2.109 1.00 31.68 C +ATOM 1525 O HIS A 197 14.626 -19.822 -2.533 1.00 33.03 O +ATOM 1526 CB HIS A 197 14.874 -20.378 0.267 1.00 32.30 C +ATOM 1527 CG HIS A 197 14.333 -20.999 1.516 1.00 34.55 C +ATOM 1528 ND1 HIS A 197 13.022 -21.410 1.637 1.00 35.22 N +ATOM 1529 CD2 HIS A 197 14.925 -21.278 2.702 1.00 36.14 C +ATOM 1530 CE1 HIS A 197 12.831 -21.923 2.840 1.00 36.60 C +ATOM 1531 NE2 HIS A 197 13.970 -21.860 3.505 1.00 36.96 N +ATOM 1532 N SER A 198 16.639 -20.770 -2.711 1.00 31.20 N +ATOM 1533 CA SER A 198 16.951 -20.003 -3.917 1.00 30.12 C +ATOM 1534 C SER A 198 17.495 -20.879 -5.031 1.00 31.02 C +ATOM 1535 O SER A 198 18.578 -20.606 -5.497 1.00 31.93 O +ATOM 1536 CB SER A 198 18.002 -18.890 -3.621 1.00 29.93 C +ATOM 1537 OG SER A 198 17.649 -18.037 -2.528 1.00 26.42 O +ATOM 1538 N GLU A 199 16.734 -21.883 -5.502 1.00 30.63 N +ATOM 1539 CA GLU A 199 17.214 -22.832 -6.546 1.00 30.48 C +ATOM 1540 C GLU A 199 17.195 -22.336 -8.020 1.00 29.62 C +ATOM 1541 O GLU A 199 17.976 -22.780 -8.886 1.00 31.63 O +ATOM 1542 CB GLU A 199 16.366 -24.121 -6.487 1.00 31.88 C +ATOM 1543 CG GLU A 199 16.629 -25.095 -7.643 1.00 34.43 C +ATOM 1544 CD GLU A 199 15.748 -26.356 -7.634 1.00 39.72 C +ATOM 1545 OE1 GLU A 199 14.844 -26.482 -6.777 1.00 42.24 O +ATOM 1546 OE2 GLU A 199 15.955 -27.232 -8.507 1.00 42.99 O +ATOM 1547 N PHE A 200 16.284 -21.437 -8.317 1.00 26.88 N +ATOM 1548 CA PHE A 200 16.134 -20.992 -9.694 1.00 23.59 C +ATOM 1549 C PHE A 200 16.568 -19.563 -9.844 1.00 22.93 C +ATOM 1550 O PHE A 200 15.766 -18.696 -10.127 1.00 23.77 O +ATOM 1551 CB PHE A 200 14.660 -21.137 -10.081 1.00 23.63 C +ATOM 1552 CG PHE A 200 14.217 -22.567 -10.135 1.00 22.76 C +ATOM 1553 CD1 PHE A 200 13.454 -23.104 -9.134 1.00 23.96 C +ATOM 1554 CD2 PHE A 200 14.618 -23.384 -11.182 1.00 24.90 C +ATOM 1555 CE1 PHE A 200 13.069 -24.460 -9.192 1.00 25.09 C +ATOM 1556 CE2 PHE A 200 14.240 -24.716 -11.235 1.00 26.56 C +ATOM 1557 CZ PHE A 200 13.465 -25.241 -10.249 1.00 25.49 C +ATOM 1558 N VAL A 201 17.860 -19.337 -9.700 1.00 21.72 N +ATOM 1559 CA VAL A 201 18.432 -18.003 -9.837 1.00 22.07 C +ATOM 1560 C VAL A 201 19.265 -18.052 -11.097 1.00 22.48 C +ATOM 1561 O VAL A 201 20.046 -18.978 -11.283 1.00 23.25 O +ATOM 1562 CB VAL A 201 19.287 -17.682 -8.578 1.00 22.22 C +ATOM 1563 CG1 VAL A 201 20.004 -16.346 -8.707 1.00 21.83 C +ATOM 1564 CG2 VAL A 201 18.408 -17.689 -7.341 1.00 22.06 C +ATOM 1565 N ALA A 202 19.106 -17.074 -11.972 1.00 20.94 N +ATOM 1566 CA ALA A 202 19.748 -17.091 -13.278 1.00 21.82 C +ATOM 1567 C ALA A 202 21.225 -16.709 -13.245 1.00 22.43 C +ATOM 1568 O ALA A 202 21.946 -16.934 -14.216 1.00 24.86 O +ATOM 1569 CB ALA A 202 18.992 -16.198 -14.251 1.00 21.73 C +ATOM 1570 N TYR A 203 21.686 -16.186 -12.110 1.00 20.88 N +ATOM 1571 CA TYR A 203 23.050 -15.656 -11.979 1.00 19.83 C +ATOM 1572 C TYR A 203 23.854 -16.507 -11.027 1.00 18.78 C +ATOM 1573 O TYR A 203 23.291 -17.098 -10.134 1.00 19.67 O +ATOM 1574 CB TYR A 203 22.945 -14.230 -11.410 1.00 19.91 C +ATOM 1575 CG TYR A 203 22.028 -13.380 -12.257 1.00 17.36 C +ATOM 1576 CD1 TYR A 203 20.700 -13.152 -11.894 1.00 15.52 C +ATOM 1577 CD2 TYR A 203 22.465 -12.864 -13.463 1.00 17.57 C +ATOM 1578 CE1 TYR A 203 19.858 -12.405 -12.692 1.00 16.81 C +ATOM 1579 CE2 TYR A 203 21.652 -12.163 -14.274 1.00 18.19 C +ATOM 1580 CZ TYR A 203 20.319 -11.887 -13.884 1.00 15.49 C +ATOM 1581 OH TYR A 203 19.496 -11.146 -14.692 1.00 18.93 O +ATOM 1582 N PRO A 204 25.181 -16.554 -11.169 1.00 18.13 N +ATOM 1583 CA PRO A 204 26.001 -17.326 -10.245 1.00 17.89 C +ATOM 1584 C PRO A 204 25.905 -16.718 -8.864 1.00 17.11 C +ATOM 1585 O PRO A 204 25.905 -15.480 -8.771 1.00 18.55 O +ATOM 1586 CB PRO A 204 27.440 -17.120 -10.766 1.00 19.77 C +ATOM 1587 CG PRO A 204 27.373 -16.070 -11.818 1.00 20.03 C +ATOM 1588 CD PRO A 204 25.961 -15.878 -12.211 1.00 17.78 C +ATOM 1589 N ILE A 205 25.792 -17.566 -7.855 1.00 17.36 N +ATOM 1590 CA ILE A 205 25.810 -17.109 -6.472 1.00 16.75 C +ATOM 1591 C ILE A 205 27.160 -17.562 -5.917 1.00 18.22 C +ATOM 1592 O ILE A 205 27.458 -18.775 -5.829 1.00 19.73 O +ATOM 1593 CB ILE A 205 24.634 -17.685 -5.663 1.00 17.09 C +ATOM 1594 CG1 ILE A 205 23.309 -17.189 -6.240 1.00 18.02 C +ATOM 1595 CG2 ILE A 205 24.783 -17.265 -4.190 1.00 19.57 C +ATOM 1596 CD1 ILE A 205 22.083 -17.827 -5.600 1.00 17.84 C +ATOM 1597 N GLN A 206 28.023 -16.594 -5.648 1.00 16.15 N +ATOM 1598 CA GLN A 206 29.388 -16.853 -5.190 1.00 15.78 C +ATOM 1599 C GLN A 206 29.480 -16.696 -3.696 1.00 17.50 C +ATOM 1600 O GLN A 206 28.876 -15.790 -3.120 1.00 18.41 O +ATOM 1601 CB GLN A 206 30.333 -15.850 -5.867 1.00 15.65 C +ATOM 1602 CG GLN A 206 30.303 -15.987 -7.365 1.00 18.97 C +ATOM 1603 CD GLN A 206 31.011 -14.893 -8.094 1.00 23.00 C +ATOM 1604 OE1 GLN A 206 31.338 -13.866 -7.526 1.00 22.61 O +ATOM 1605 NE2 GLN A 206 31.241 -15.102 -9.390 1.00 27.66 N +ATOM 1606 N LEU A 207 30.228 -17.581 -3.041 1.00 16.00 N +ATOM 1607 CA LEU A 207 30.426 -17.500 -1.612 1.00 15.46 C +ATOM 1608 C LEU A 207 31.925 -17.327 -1.397 1.00 16.12 C +ATOM 1609 O LEU A 207 32.731 -18.086 -1.938 1.00 16.52 O +ATOM 1610 CB LEU A 207 29.940 -18.752 -0.873 1.00 16.44 C +ATOM 1611 CG LEU A 207 30.187 -18.793 0.630 1.00 18.88 C +ATOM 1612 CD1 LEU A 207 29.480 -17.631 1.321 1.00 17.94 C +ATOM 1613 CD2 LEU A 207 29.738 -20.133 1.215 1.00 23.10 C +ATOM 1614 N VAL A 208 32.280 -16.280 -0.662 1.00 14.72 N +ATOM 1615 CA VAL A 208 33.667 -15.925 -0.407 1.00 16.89 C +ATOM 1616 C VAL A 208 34.009 -16.453 0.958 1.00 18.46 C +ATOM 1617 O VAL A 208 33.405 -16.106 1.967 1.00 20.57 O +ATOM 1618 CB VAL A 208 33.865 -14.417 -0.420 1.00 16.76 C +ATOM 1619 CG1 VAL A 208 35.337 -14.062 -0.102 1.00 18.10 C +ATOM 1620 CG2 VAL A 208 33.439 -13.856 -1.742 1.00 16.87 C +ATOM 1621 N VAL A 209 34.938 -17.398 0.953 1.00 18.67 N +ATOM 1622 CA VAL A 209 35.324 -18.140 2.143 1.00 20.96 C +ATOM 1623 C VAL A 209 36.781 -17.880 2.423 1.00 20.78 C +ATOM 1624 O VAL A 209 37.614 -17.883 1.515 1.00 19.48 O +ATOM 1625 CB VAL A 209 35.129 -19.662 1.934 1.00 22.02 C +ATOM 1626 CG1 VAL A 209 35.595 -20.457 3.151 1.00 24.99 C +ATOM 1627 CG2 VAL A 209 33.678 -20.002 1.614 1.00 25.29 C +ATOM 1628 N THR A 210 37.087 -17.630 3.685 1.00 22.10 N +ATOM 1629 CA THR A 210 38.453 -17.347 4.073 1.00 24.71 C +ATOM 1630 C THR A 210 38.948 -18.522 4.879 1.00 26.51 C +ATOM 1631 O THR A 210 38.313 -18.890 5.881 1.00 28.31 O +ATOM 1632 CB THR A 210 38.465 -16.058 4.913 1.00 24.35 C +ATOM 1633 OG1 THR A 210 38.021 -14.953 4.116 1.00 27.27 O +ATOM 1634 CG2 THR A 210 39.896 -15.664 5.290 1.00 26.08 C +ATOM 1635 N LYS A 211 40.055 -19.127 4.459 1.00 27.01 N +ATOM 1636 CA LYS A 211 40.613 -20.247 5.212 1.00 28.91 C +ATOM 1637 C LYS A 211 42.111 -20.182 5.416 1.00 28.24 C +ATOM 1638 O LYS A 211 42.858 -19.699 4.576 1.00 25.93 O +ATOM 1639 CB LYS A 211 40.305 -21.563 4.536 1.00 29.59 C +ATOM 1640 CG LYS A 211 41.080 -21.771 3.281 1.00 34.09 C +ATOM 1641 CD LYS A 211 40.475 -22.924 2.489 1.00 40.10 C +ATOM 1642 CE LYS A 211 41.184 -23.109 1.171 1.00 41.95 C +ATOM 1643 NZ LYS A 211 41.722 -21.833 0.641 1.00 42.46 N +ATOM 1644 N GLU A 212 42.537 -20.773 6.526 1.00 28.21 N +ATOM 1645 CA GLU A 212 43.942 -20.751 6.879 1.00 28.49 C +ATOM 1646 C GLU A 212 44.720 -21.797 6.103 1.00 28.75 C +ATOM 1647 O GLU A 212 44.278 -22.945 5.925 1.00 28.90 O +ATOM 1648 CB GLU A 212 44.126 -20.916 8.389 1.00 28.83 C +ATOM 1649 CG GLU A 212 45.576 -20.737 8.777 1.00 32.00 C +ATOM 1650 CD GLU A 212 45.821 -20.798 10.269 1.00 36.29 C +ATOM 1651 OE1 GLU A 212 44.870 -20.592 11.065 1.00 37.08 O +ATOM 1652 OE2 GLU A 212 46.994 -21.050 10.619 1.00 38.37 O +ATOM 1653 N VAL A 213 45.864 -21.398 5.575 1.00 28.37 N +ATOM 1654 CA VAL A 213 46.685 -22.329 4.853 1.00 30.34 C +ATOM 1655 C VAL A 213 47.507 -23.074 5.893 1.00 32.13 C +ATOM 1656 O VAL A 213 48.186 -22.459 6.715 1.00 32.70 O +ATOM 1657 CB VAL A 213 47.612 -21.610 3.876 1.00 29.56 C +ATOM 1658 CG1 VAL A 213 48.610 -22.595 3.292 1.00 31.34 C +ATOM 1659 CG2 VAL A 213 46.773 -20.946 2.765 1.00 27.94 C +ATOM 1660 N GLU A 214 47.425 -24.396 5.888 1.00 34.34 N +ATOM 1661 CA GLU A 214 48.167 -25.166 6.890 1.00 36.09 C +ATOM 1662 C GLU A 214 49.322 -25.926 6.250 1.00 37.21 C +ATOM 1663 O GLU A 214 50.269 -25.321 5.741 1.00 39.17 O +ATOM 1664 CB GLU A 214 47.235 -26.118 7.659 1.00 36.52 C +TER 1665 GLU A 214 +HETATM 1692 O HOH A2001 33.747 10.121 4.457 1.00 32.57 O +HETATM 1693 O HOH A2002 33.709 14.705 5.205 1.00 49.78 O +HETATM 1694 O HOH A2003 33.271 8.020 7.785 1.00 58.21 O +HETATM 1695 O HOH A2004 27.559 13.039 1.851 1.00 20.69 O +HETATM 1696 O HOH A2005 31.138 7.178 5.627 1.00 21.41 O +HETATM 1697 O HOH A2006 28.574 13.706 9.058 1.00 46.07 O +HETATM 1698 O HOH A2007 28.546 8.223 7.731 1.00 47.90 O +HETATM 1699 O HOH A2008 27.013 8.881 9.642 1.00 55.69 O +HETATM 1700 O HOH A2009 19.244 16.751 3.298 1.00 47.51 O +HETATM 1701 O HOH A2010 23.223 17.640 -0.465 1.00 46.37 O +HETATM 1702 O HOH A2011 24.682 12.764 1.192 1.00 20.03 O +HETATM 1703 O HOH A2012 20.694 17.297 -0.738 1.00 45.18 O +HETATM 1704 O HOH A2013 15.432 15.295 7.785 1.00 58.87 O +HETATM 1705 O HOH A2014 21.025 16.212 7.526 1.00 30.86 O +HETATM 1706 O HOH A2015 23.312 14.391 9.095 1.00 41.06 O +HETATM 1707 O HOH A2016 9.815 12.964 14.033 1.00 44.20 O +HETATM 1708 O HOH A2017 13.186 13.501 5.450 1.00 30.26 O +HETATM 1709 O HOH A2018 9.626 10.848 4.388 1.00 43.10 O +HETATM 1710 O HOH A2019 7.195 -5.599 18.415 1.00 29.96 O +HETATM 1711 O HOH A2020 4.979 -2.964 18.647 1.00 43.44 O +HETATM 1712 O HOH A2021 7.820 10.702 7.609 1.00 52.23 O +HETATM 1713 O HOH A2022 9.742 7.666 10.456 1.00 32.28 O +HETATM 1714 O HOH A2023 34.096 -7.584 -21.398 1.00 50.17 O +HETATM 1715 O HOH A2024 5.386 9.408 7.348 1.00 29.55 O +HETATM 1716 O HOH A2025 16.816 -21.086 12.638 1.00 44.99 O +HETATM 1717 O HOH A2026 -0.724 3.653 8.584 1.00 40.42 O +HETATM 1718 O HOH A2027 1.970 7.976 7.998 1.00 48.15 O +HETATM 1719 O HOH A2028 10.724 -19.006 -0.420 1.00 44.13 O +HETATM 1720 O HOH A2029 0.985 6.010 12.113 1.00 24.51 O +HETATM 1721 O HOH A2030 0.022 1.730 10.264 1.00 39.49 O +HETATM 1722 O HOH A2031 4.293 5.768 13.068 1.00 21.25 O +HETATM 1723 O HOH A2032 -0.683 3.969 12.617 1.00 28.82 O +HETATM 1724 O HOH A2033 14.080 -9.374 -17.331 1.00 50.80 O +HETATM 1725 O HOH A2034 10.771 -10.592 -11.300 1.00 50.97 O +HETATM 1726 O HOH A2035 11.590 -0.678 18.374 1.00 54.51 O +HETATM 1727 O HOH A2036 7.359 -3.326 17.547 1.00 28.45 O +HETATM 1728 O HOH A2037 15.774 2.096 -13.401 1.00 53.74 O +HETATM 1729 O HOH A2038 34.291 3.925 7.869 1.00 35.99 O +HETATM 1730 O HOH A2039 7.691 -7.873 16.784 1.00 29.87 O +HETATM 1731 O HOH A2040 23.338 -9.568 -20.564 1.00 43.52 O +HETATM 1732 O HOH A2041 13.676 -10.496 14.803 1.00 19.74 O +HETATM 1733 O HOH A2042 10.247 -9.320 21.199 1.00 46.54 O +HETATM 1734 O HOH A2043 29.672 -7.656 -21.175 1.00 33.76 O +HETATM 1735 O HOH A2044 33.311 -4.878 -21.320 1.00 33.21 O +HETATM 1736 O HOH A2045 14.148 -12.319 18.248 1.00 46.87 O +HETATM 1737 O HOH A2046 5.842 -9.807 16.214 1.00 53.42 O +HETATM 1738 O HOH A2047 26.047 -9.925 -20.577 1.00 44.12 O +HETATM 1739 O HOH A2048 28.205 -11.828 -19.169 1.00 51.59 O +HETATM 1740 O HOH A2049 7.018 -11.690 18.103 1.00 32.69 O +HETATM 1741 O HOH A2050 13.171 -16.808 18.103 1.00 50.75 O +HETATM 1742 O HOH A2051 7.630 -18.652 15.001 1.00 35.22 O +HETATM 1743 O HOH A2052 36.591 -10.836 -1.292 1.00 25.85 O +HETATM 1744 O HOH A2053 34.404 -0.608 6.743 1.00 35.57 O +HETATM 1745 O HOH A2054 9.515 -19.777 6.620 1.00 44.50 O +HETATM 1746 O HOH A2055 36.848 -10.426 6.341 1.00 47.63 O +HETATM 1747 O HOH A2056 32.564 -3.096 10.771 1.00 35.13 O +HETATM 1748 O HOH A2057 12.855 -13.652 14.741 1.00 52.07 O +HETATM 1749 O HOH A2058 16.136 -11.184 17.442 1.00 28.92 O +HETATM 1750 O HOH A2059 36.362 -8.361 1.620 1.00 47.82 O +HETATM 1751 O HOH A2060 16.315 -17.988 2.804 1.00 22.44 O +HETATM 1752 O HOH A2061 15.822 -20.072 10.246 1.00 27.61 O +HETATM 1753 O HOH A2062 20.234 11.327 -9.762 1.00 40.85 O +HETATM 1754 O HOH A2063 19.148 13.296 -3.775 1.00 29.51 O +HETATM 1755 O HOH A2064 16.311 13.256 -3.672 1.00 36.26 O +HETATM 1756 O HOH A2065 11.448 -16.597 0.466 1.00 44.29 O +HETATM 1757 O HOH A2066 9.304 -13.992 -1.223 1.00 31.93 O +HETATM 1758 O HOH A2067 12.407 -9.516 -1.443 1.00 23.52 O +HETATM 1759 O HOH A2068 10.668 -12.597 -2.734 1.00 44.75 O +HETATM 1760 O HOH A2069 12.596 -9.431 -5.073 1.00 27.46 O +HETATM 1761 O HOH A2070 1.608 -8.482 14.147 1.00 48.32 O +HETATM 1762 O HOH A2071 17.201 -15.025 -11.499 1.00 20.13 O +HETATM 1763 O HOH A2072 13.549 -11.769 -8.192 1.00 39.83 O +HETATM 1764 O HOH A2073 2.818 -18.261 3.819 1.00 31.04 O +HETATM 1765 O HOH A2074 5.425 -14.277 14.059 1.00 48.07 O +HETATM 1766 O HOH A2075 4.521 -19.472 2.688 1.00 51.72 O +HETATM 1767 O HOH A2076 15.026 -11.956 -10.804 1.00 18.48 O +HETATM 1768 O HOH A2077 16.542 -9.061 -17.872 1.00 24.53 O +HETATM 1769 O HOH A2078 16.235 -13.882 -13.814 1.00 21.51 O +HETATM 1770 O HOH A2079 12.907 -9.092 -12.533 1.00 32.28 O +HETATM 1771 O HOH A2080 13.357 -13.438 -13.316 1.00 48.14 O +HETATM 1772 O HOH A2081 6.007 -7.233 -5.401 1.00 38.88 O +HETATM 1773 O HOH A2082 11.234 -4.797 -9.620 1.00 47.29 O +HETATM 1774 O HOH A2083 12.365 -7.094 -14.089 1.00 39.72 O +HETATM 1775 O HOH A2084 19.449 -10.326 -21.937 1.00 52.16 O +HETATM 1776 O HOH A2085 16.931 -8.955 -20.507 1.00 32.52 O +HETATM 1777 O HOH A2086 16.367 -1.783 -22.987 1.00 22.01 O +HETATM 1778 O HOH A2087 9.857 -6.265 -22.362 1.00 44.47 O +HETATM 1779 O HOH A2088 18.605 -2.743 18.020 1.00 42.52 O +HETATM 1780 O HOH A2089 22.018 -0.385 16.840 1.00 52.01 O +HETATM 1781 O HOH A2090 16.817 2.096 -16.069 1.00 44.15 O +HETATM 1782 O HOH A2091 29.783 4.756 6.489 1.00 18.04 O +HETATM 1783 O HOH A2092 32.753 1.754 6.853 1.00 30.74 O +HETATM 1784 O HOH A2093 21.789 -7.514 -22.245 1.00 51.11 O +HETATM 1785 O HOH A2094 17.713 -3.402 -28.791 1.00 23.17 O +HETATM 1786 O HOH A2095 22.207 3.437 -26.628 1.00 34.75 O +HETATM 1787 O HOH A2096 23.300 13.407 -9.476 1.00 49.06 O +HETATM 1788 O HOH A2097 28.267 10.558 -11.801 1.00 47.12 O +HETATM 1789 O HOH A2098 20.470 13.539 -6.157 1.00 31.00 O +HETATM 1790 O HOH A2099 25.764 4.447 -22.312 1.00 50.74 O +HETATM 1791 O HOH A2100 19.813 4.548 -22.413 1.00 34.72 O +HETATM 1792 O HOH A2101 22.812 6.159 -22.746 1.00 43.07 O +HETATM 1793 O HOH A2102 23.354 14.605 -5.862 1.00 41.52 O +HETATM 1794 O HOH A2103 28.797 -4.073 -23.133 1.00 29.42 O +HETATM 1795 O HOH A2104 29.444 2.561 -19.078 1.00 35.85 O +HETATM 1796 O HOH A2105 25.471 1.632 -25.393 1.00 27.02 O +HETATM 1797 O HOH A2106 10.464 2.869 16.169 1.00 36.03 O +HETATM 1798 O HOH A2107 10.777 5.099 16.104 1.00 46.51 O +HETATM 1799 O HOH A2108 24.228 7.807 12.189 1.00 37.70 O +HETATM 1800 O HOH A2109 30.221 -2.262 -24.752 1.00 45.61 O +HETATM 1801 O HOH A2110 34.608 -3.096 -19.352 1.00 31.03 O +HETATM 1802 O HOH A2111 30.425 -4.992 -21.167 1.00 30.57 O +HETATM 1803 O HOH A2112 38.033 7.670 6.586 1.00 45.05 O +HETATM 1804 O HOH A2113 33.943 0.434 -13.436 1.00 30.07 O +HETATM 1805 O HOH A2114 34.408 -7.884 -13.954 1.00 41.24 O +HETATM 1806 O HOH A2115 34.588 -7.647 -10.005 1.00 49.62 O +HETATM 1807 O HOH A2116 31.065 -4.292 -10.048 1.00 36.54 O +HETATM 1808 O HOH A2117 34.993 -3.603 -12.266 1.00 61.19 O +HETATM 1809 O HOH A2118 28.396 -8.597 -19.692 1.00 37.12 O +HETATM 1810 O HOH A2119 35.488 -12.494 -15.453 1.00 49.36 O +HETATM 1811 O HOH A2120 28.573 -12.382 -16.500 1.00 26.20 O +HETATM 1812 O HOH A2121 28.107 -14.228 -14.841 1.00 34.66 O +HETATM 1813 O HOH A2122 33.791 -8.680 -3.550 1.00 26.24 O +HETATM 1814 O HOH A2123 33.175 -12.259 -11.103 1.00 49.68 O +HETATM 1815 O HOH A2124 34.219 -9.996 -10.662 1.00 49.08 O +HETATM 1816 O HOH A2125 33.931 -9.770 -1.084 1.00 18.44 O +HETATM 1817 O HOH A2126 29.983 -10.073 -1.046 1.00 14.41 O +HETATM 1818 O HOH A2127 34.283 -3.691 6.312 1.00 52.73 O +HETATM 1819 O HOH A2128 35.538 -4.454 2.209 1.00 29.62 O +HETATM 1820 O HOH A2129 36.664 -10.541 9.177 1.00 36.49 O +HETATM 1821 O HOH A2130 31.256 -4.198 13.063 1.00 35.53 O +HETATM 1822 O HOH A2131 27.222 -6.911 13.866 1.00 26.99 O +HETATM 1823 O HOH A2132 37.101 -15.593 7.746 1.00 52.39 O +HETATM 1824 O HOH A2133 30.500 -7.410 -0.778 1.00 13.69 O +HETATM 1825 O HOH A2134 34.160 -7.429 0.825 1.00 33.98 O +HETATM 1826 O HOH A2135 35.782 -6.720 -6.273 1.00 66.89 O +HETATM 1827 O HOH A2136 29.267 -5.097 -7.639 1.00 29.60 O +HETATM 1828 O HOH A2137 22.165 -3.147 -7.735 1.00 13.85 O +HETATM 1829 O HOH A2138 22.769 -7.431 -3.061 1.00 13.68 O +HETATM 1830 O HOH A2139 18.488 9.150 -9.990 1.00 25.35 O +HETATM 1831 O HOH A2140 19.606 15.343 -1.375 1.00 52.39 O +HETATM 1832 O HOH A2141 14.725 10.862 -3.931 1.00 31.08 O +HETATM 1833 O HOH A2142 14.612 5.821 -10.892 1.00 55.31 O +HETATM 1834 O HOH A2143 12.200 -1.654 -2.241 1.00 51.73 O +HETATM 1835 O HOH A2144 10.959 2.029 0.664 1.00 25.94 O +HETATM 1836 O HOH A2145 13.506 5.467 -7.080 1.00 29.28 O +HETATM 1837 O HOH A2146 15.169 2.395 -8.938 1.00 31.22 O +HETATM 1838 O HOH A2147 4.033 3.054 -1.673 1.00 34.89 O +HETATM 1839 O HOH A2148 5.131 1.970 -4.088 1.00 56.69 O +HETATM 1840 O HOH A2149 0.961 0.694 2.756 1.00 53.48 O +HETATM 1841 O HOH A2150 0.208 -0.805 0.182 1.00 63.56 O +HETATM 1842 O HOH A2151 4.955 -0.340 -1.556 1.00 27.21 O +HETATM 1843 O HOH A2152 3.379 -1.312 -3.190 1.00 58.54 O +HETATM 1844 O HOH A2153 -1.034 -1.615 1.915 1.00 51.43 O +HETATM 1845 O HOH A2154 -3.224 -6.840 3.824 1.00 25.45 O +HETATM 1846 O HOH A2155 1.254 -6.272 12.544 1.00 31.09 O +HETATM 1847 O HOH A2156 -5.168 -5.239 4.613 1.00 37.32 O +HETATM 1848 O HOH A2157 -0.546 -12.464 14.572 1.00 50.75 O +HETATM 1849 O HOH A2158 -7.125 -13.907 11.515 1.00 27.06 O +HETATM 1850 O HOH A2159 1.579 -13.312 11.846 1.00 24.93 O +HETATM 1851 O HOH A2160 0.857 -17.223 5.449 1.00 21.33 O +HETATM 1852 O HOH A2161 4.676 -15.628 11.148 1.00 25.06 O +HETATM 1853 O HOH A2162 7.007 -14.064 0.040 1.00 31.41 O +HETATM 1854 O HOH A2163 6.080 -17.938 1.677 1.00 39.12 O +HETATM 1855 O HOH A2164 10.457 -15.572 2.671 1.00 33.56 O +HETATM 1856 O HOH A2165 10.159 -10.251 -4.187 1.00 48.00 O +HETATM 1857 O HOH A2166 9.429 -7.796 -4.315 1.00 37.01 O +HETATM 1858 O HOH A2167 4.814 -2.958 -2.288 1.00 46.44 O +HETATM 1859 O HOH A2168 11.047 -2.826 -0.349 1.00 34.82 O +HETATM 1860 O HOH A2169 8.941 -3.737 -4.283 1.00 40.05 O +HETATM 1861 O HOH A2170 10.451 -7.658 -1.890 1.00 19.13 O +HETATM 1862 O HOH A2171 12.188 -5.430 -0.981 1.00 15.91 O +HETATM 1863 O HOH A2172 19.161 -1.397 15.886 1.00 23.93 O +HETATM 1864 O HOH A2173 26.999 -2.330 14.962 1.00 39.70 O +HETATM 1865 O HOH A2174 23.099 3.514 12.298 1.00 37.26 O +HETATM 1866 O HOH A2175 31.131 0.957 8.906 1.00 40.05 O +HETATM 1867 O HOH A2176 30.373 2.342 5.102 1.00 15.11 O +HETATM 1868 O HOH A2177 30.596 3.985 9.020 1.00 38.44 O +HETATM 1869 O HOH A2178 31.666 4.877 -13.133 1.00 41.68 O +HETATM 1870 O HOH A2179 30.494 6.983 -12.624 1.00 40.29 O +HETATM 1871 O HOH A2180 20.451 3.128 -11.055 1.00 22.03 O +HETATM 1872 O HOH A2181 29.108 5.672 -15.226 1.00 34.41 O +HETATM 1873 O HOH A2182 28.703 2.516 -12.265 1.00 17.07 O +HETATM 1874 O HOH A2183 23.535 1.628 -13.576 1.00 17.83 O +HETATM 1875 O HOH A2184 21.273 5.907 -17.738 1.00 50.87 O +HETATM 1876 O HOH A2185 21.984 3.072 -15.303 1.00 26.93 O +HETATM 1877 O HOH A2186 22.711 11.305 -10.623 1.00 34.98 O +HETATM 1878 O HOH A2187 20.971 11.101 -7.254 1.00 19.37 O +HETATM 1879 O HOH A2188 26.666 12.423 -10.187 1.00 37.43 O +HETATM 1880 O HOH A2189 24.958 5.597 -7.357 1.00 12.07 O +HETATM 1881 O HOH A2190 31.900 7.765 -6.287 1.00 25.46 O +HETATM 1882 O HOH A2191 32.348 3.335 -7.443 1.00 21.78 O +HETATM 1883 O HOH A2192 25.775 12.889 -6.393 1.00 29.40 O +HETATM 1884 O HOH A2193 25.495 14.528 -2.207 1.00 31.63 O +HETATM 1885 O HOH A2194 27.071 5.432 6.808 1.00 21.07 O +HETATM 1886 O HOH A2195 28.234 4.586 10.557 1.00 38.13 O +HETATM 1887 O HOH A2196 21.641 4.911 11.307 1.00 40.19 O +HETATM 1888 O HOH A2197 16.950 3.681 10.690 1.00 18.82 O +HETATM 1889 O HOH A2198 11.383 1.203 14.010 1.00 27.48 O +HETATM 1890 O HOH A2199 13.510 6.173 15.897 1.00 33.83 O +HETATM 1891 O HOH A2200 17.171 5.986 13.164 1.00 26.84 O +HETATM 1892 O HOH A2201 24.847 6.843 9.729 1.00 27.95 O +HETATM 1893 O HOH A2202 25.207 7.006 5.386 1.00 13.78 O +HETATM 1894 O HOH A2203 32.208 8.176 3.262 1.00 17.45 O +HETATM 1895 O HOH A2204 31.820 8.099 -3.943 1.00 32.49 O +HETATM 1896 O HOH A2205 38.053 8.694 3.624 1.00 24.83 O +HETATM 1897 O HOH A2206 36.650 10.979 3.803 1.00 41.97 O +HETATM 1898 O HOH A2207 32.772 -4.295 1.060 1.00 20.64 O +HETATM 1899 O HOH A2208 32.714 -7.054 -2.270 1.00 24.05 O +HETATM 1900 O HOH A2209 36.073 -7.326 -3.725 1.00 25.93 O +HETATM 1901 O HOH A2210 34.655 -1.987 1.654 1.00 17.99 O +HETATM 1902 O HOH A2211 38.523 -0.287 -4.324 1.00 20.07 O +HETATM 1903 O HOH A2212 35.289 -4.075 -5.505 1.00 40.56 O +HETATM 1904 O HOH A2213 33.693 5.876 -6.818 1.00 31.65 O +HETATM 1905 O HOH A2214 32.365 2.462 -11.884 1.00 26.27 O +HETATM 1906 O HOH A2215 34.595 -3.437 -8.655 1.00 46.95 O +HETATM 1907 O HOH A2216 25.837 -5.742 15.288 1.00 48.15 O +HETATM 1908 O HOH A2217 22.773 -8.138 19.038 1.00 35.22 O +HETATM 1909 O HOH A2218 25.248 -16.127 17.483 1.00 27.88 O +HETATM 1910 O HOH A2219 26.127 -7.988 17.249 1.00 36.17 O +HETATM 1911 O HOH A2220 27.294 -13.974 20.654 1.00 48.98 O +HETATM 1912 O HOH A2221 18.464 -11.345 18.841 1.00 40.89 O +HETATM 1913 O HOH A2222 20.977 -11.020 19.860 1.00 49.66 O +HETATM 1914 O HOH A2223 19.611 -18.444 17.688 1.00 58.45 O +HETATM 1915 O HOH A2224 23.269 -17.967 15.359 1.00 24.84 O +HETATM 1916 O HOH A2225 18.323 -17.877 13.008 1.00 26.68 O +HETATM 1917 O HOH A2226 17.437 -17.544 16.599 1.00 51.77 O +HETATM 1918 O HOH A2227 29.751 -17.749 13.287 1.00 34.64 O +HETATM 1919 O HOH A2228 19.338 -19.666 15.402 1.00 42.64 O +HETATM 1920 O HOH A2229 19.113 -22.387 13.068 1.00 39.64 O +HETATM 1921 O HOH A2230 32.993 -16.812 8.503 1.00 44.59 O +HETATM 1922 O HOH A2231 32.860 -18.513 6.403 1.00 46.34 O +HETATM 1923 O HOH A2232 36.492 -24.040 3.357 1.00 52.41 O +HETATM 1924 O HOH A2233 34.602 -21.972 6.289 1.00 39.49 O +HETATM 1925 O HOH A2234 32.888 -20.956 7.919 1.00 43.01 O +HETATM 1926 O HOH A2235 35.270 -24.422 1.034 1.00 49.99 O +HETATM 1927 O HOH A2236 31.033 -23.956 8.011 1.00 31.63 O +HETATM 1928 O HOH A2237 25.695 -27.043 3.447 1.00 40.30 O +HETATM 1929 O HOH A2238 19.988 -27.212 2.120 1.00 39.11 O +HETATM 1930 O HOH A2239 18.327 -26.462 -5.000 1.00 63.36 O +HETATM 1931 O HOH A2240 13.601 -21.438 5.691 1.00 74.16 O +HETATM 1932 O HOH A2241 16.123 -16.122 -3.584 1.00 22.16 O +HETATM 1933 O HOH A2242 18.009 -18.650 0.335 1.00 23.06 O +HETATM 1934 O HOH A2243 19.825 -21.212 -7.504 1.00 45.98 O +HETATM 1935 O HOH A2244 14.921 -16.420 -11.269 1.00 25.34 O +HETATM 1936 O HOH A2245 15.055 -20.293 -6.721 1.00 52.72 O +HETATM 1937 O HOH A2246 21.697 -19.022 -16.150 1.00 45.59 O +HETATM 1938 O HOH A2247 24.798 -18.394 -14.646 1.00 43.45 O +HETATM 1939 O HOH A2248 22.656 -19.813 -9.663 1.00 30.78 O +HETATM 1940 O HOH A2249 31.014 -17.921 -10.745 1.00 42.17 O +HETATM 1941 O HOH A2250 31.584 -13.848 -12.033 1.00 55.19 O +HETATM 1942 O HOH A2251 34.869 -14.722 3.970 1.00 25.72 O +HETATM 1943 O HOH A2252 35.003 -17.198 5.681 1.00 38.13 O +HETATM 1944 O HOH A2253 37.393 -12.101 4.512 1.00 52.80 O +HETATM 1945 O HOH A2254 39.159 -20.600 1.562 1.00 41.31 O +HETATM 1946 O HOH A2255 48.702 -20.387 8.539 1.00 30.44 O +HETATM 1947 O HOH A2256 45.978 -25.641 3.122 1.00 39.05 O +HETATM 1948 O HOH A2257 47.493 -26.980 4.869 1.00 60.05 O +HETATM 1949 O HOH A2258 20.380 -7.911 -1.824 1.00 15.88 O +CONECT 1666 1667 1673 +CONECT 1667 1666 1668 1670 +CONECT 1668 1667 1686 +CONECT 1669 1670 1689 +CONECT 1670 1667 1669 1671 +CONECT 1671 1670 1672 +CONECT 1672 1671 1673 +CONECT 1673 1666 1672 1674 +CONECT 1674 1673 1675 1678 +CONECT 1675 1674 1676 1677 +CONECT 1676 1675 +CONECT 1677 1675 1679 +CONECT 1678 1674 1679 1680 +CONECT 1679 1677 1678 +CONECT 1680 1678 1681 1690 +CONECT 1681 1680 1682 +CONECT 1682 1681 1683 1685 +CONECT 1683 1682 1684 +CONECT 1684 1683 +CONECT 1685 1682 1687 1688 +CONECT 1686 1668 1689 +CONECT 1687 1685 +CONECT 1688 1685 1690 +CONECT 1689 1669 1686 +CONECT 1690 1680 1688 1691 +CONECT 1691 1690 +MASTER 390 0 1 10 8 0 4 6 1948 1 26 17 +END diff -r 000000000000 -r 2063e965531c test-data/2brc_info.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/2brc_info.txt Mon Aug 12 13:27:10 2019 -0400 @@ -0,0 +1,210 @@ +Pocket 1 : + Score : 0.408 + Druggability Score : 0.180 + Number of Alpha Spheres : 32 + Total SASA : 96.965 + Polar SASA : 25.715 + Apolar SASA : 71.250 + Volume : 382.870 + Mean local hydrophobic density : 25.556 + Mean alpha sphere radius : 3.999 + Mean alp. sph. solvent access : 0.537 + Apolar alpha sphere proportion : 0.844 + Hydrophobicity score: 61.500 + Volume score: 3.875 + Polarity score: 2 + Charge score : 0 + Proportion of polar atoms: 31.818 + Alpha sphere density : 3.752 + Cent. of mass - Alpha Sphere max dist: 8.155 + Flexibility : 0.497 + +Pocket 2 : + Score : 0.369 + Druggability Score : 0.054 + Number of Alpha Spheres : 30 + Total SASA : 86.527 + Polar SASA : 22.523 + Apolar SASA : 64.004 + Volume : 253.729 + Mean local hydrophobic density : 14.875 + Mean alpha sphere radius : 3.824 + Mean alp. sph. solvent access : 0.418 + Apolar alpha sphere proportion : 0.533 + Hydrophobicity score: 54.333 + Volume score: 4.000 + Polarity score: 3 + Charge score : -1 + Proportion of polar atoms: 31.818 + Alpha sphere density : 3.241 + Cent. of mass - Alpha Sphere max dist: 7.463 + Flexibility : 0.061 + +Pocket 3 : + Score : 0.324 + Druggability Score : 0.026 + Number of Alpha Spheres : 24 + Total SASA : 84.602 + Polar SASA : 21.805 + Apolar SASA : 62.797 + Volume : 303.063 + Mean local hydrophobic density : 13.500 + Mean alpha sphere radius : 3.858 + Mean alp. sph. solvent access : 0.517 + Apolar alpha sphere proportion : 0.667 + Hydrophobicity score: 13.600 + Volume score: 5.600 + Polarity score: 4 + Charge score : 1 + Proportion of polar atoms: 33.333 + Alpha sphere density : 3.743 + Cent. of mass - Alpha Sphere max dist: 8.961 + Flexibility : 0.624 + +Pocket 4 : + Score : 0.304 + Druggability Score : 0.023 + Number of Alpha Spheres : 24 + Total SASA : 131.017 + Polar SASA : 37.634 + Apolar SASA : 93.383 + Volume : 454.302 + Mean local hydrophobic density : 11.143 + Mean alpha sphere radius : 4.002 + Mean alp. sph. solvent access : 0.676 + Apolar alpha sphere proportion : 0.583 + Hydrophobicity score: 31.000 + Volume score: 3.556 + Polarity score: 4 + Charge score : -1 + Proportion of polar atoms: 45.833 + Alpha sphere density : 5.452 + Cent. of mass - Alpha Sphere max dist: 12.168 + Flexibility : 0.430 + +Pocket 5 : + Score : 0.242 + Druggability Score : 0.000 + Number of Alpha Spheres : 25 + Total SASA : 71.098 + Polar SASA : 32.454 + Apolar SASA : 38.644 + Volume : 248.857 + Mean local hydrophobic density : 6.000 + Mean alpha sphere radius : 4.116 + Mean alp. sph. solvent access : 0.593 + Apolar alpha sphere proportion : 0.280 + Hydrophobicity score: 4.286 + Volume score: 3.857 + Polarity score: 6 + Charge score : 0 + Proportion of polar atoms: 55.556 + Alpha sphere density : 2.064 + Cent. of mass - Alpha Sphere max dist: 4.963 + Flexibility : 0.458 + +Pocket 6 : + Score : 0.214 + Druggability Score : 0.000 + Number of Alpha Spheres : 15 + Total SASA : 60.464 + Polar SASA : 27.858 + Apolar SASA : 32.606 + Volume : 227.733 + Mean local hydrophobic density : 2.000 + Mean alpha sphere radius : 3.730 + Mean alp. sph. solvent access : 0.433 + Apolar alpha sphere proportion : 0.200 + Hydrophobicity score: 46.667 + Volume score: 4.000 + Polarity score: 3 + Charge score : 0 + Proportion of polar atoms: 40.000 + Alpha sphere density : 2.986 + Cent. of mass - Alpha Sphere max dist: 6.120 + Flexibility : 0.447 + +Pocket 7 : + Score : 0.173 + Druggability Score : 0.000 + Number of Alpha Spheres : 19 + Total SASA : 66.915 + Polar SASA : 34.309 + Apolar SASA : 32.606 + Volume : 236.449 + Mean local hydrophobic density : 3.000 + Mean alpha sphere radius : 4.040 + Mean alp. sph. solvent access : 0.553 + Apolar alpha sphere proportion : 0.211 + Hydrophobicity score: 22.111 + Volume score: 3.889 + Polarity score: 6 + Charge score : 1 + Proportion of polar atoms: 56.250 + Alpha sphere density : 2.154 + Cent. of mass - Alpha Sphere max dist: 5.576 + Flexibility : 0.571 + +Pocket 8 : + Score : 0.140 + Druggability Score : 0.001 + Number of Alpha Spheres : 18 + Total SASA : 67.693 + Polar SASA : 33.879 + Apolar SASA : 33.814 + Volume : 222.256 + Mean local hydrophobic density : 7.000 + Mean alpha sphere radius : 3.970 + Mean alp. sph. solvent access : 0.559 + Apolar alpha sphere proportion : 0.444 + Hydrophobicity score: 19.833 + Volume score: 5.167 + Polarity score: 4 + Charge score : 2 + Proportion of polar atoms: 43.750 + Alpha sphere density : 2.012 + Cent. of mass - Alpha Sphere max dist: 4.964 + Flexibility : 0.333 + +Pocket 9 : + Score : 0.133 + Druggability Score : 0.000 + Number of Alpha Spheres : 17 + Total SASA : 54.304 + Polar SASA : 20.490 + Apolar SASA : 33.814 + Volume : 183.135 + Mean local hydrophobic density : 2.000 + Mean alpha sphere radius : 4.035 + Mean alp. sph. solvent access : 0.729 + Apolar alpha sphere proportion : 0.176 + Hydrophobicity score: -26.333 + Volume score: 3.667 + Polarity score: 6 + Charge score : -1 + Proportion of polar atoms: 50.000 + Alpha sphere density : 1.532 + Cent. of mass - Alpha Sphere max dist: 3.484 + Flexibility : 0.621 + +Pocket 10 : + Score : 0.114 + Druggability Score : 0.001 + Number of Alpha Spheres : 19 + Total SASA : 86.620 + Polar SASA : 32.277 + Apolar SASA : 54.343 + Volume : 190.741 + Mean local hydrophobic density : 6.000 + Mean alpha sphere radius : 3.840 + Mean alp. sph. solvent access : 0.424 + Apolar alpha sphere proportion : 0.368 + Hydrophobicity score: 22.857 + Volume score: 3.857 + Polarity score: 2 + Charge score : -1 + Proportion of polar atoms: 37.500 + Alpha sphere density : 2.412 + Cent. of mass - Alpha Sphere max dist: 5.289 + Flexibility : 0.728 + diff -r 000000000000 -r 2063e965531c test-data/custom_pockets.pqr --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/custom_pockets.pqr Mon Aug 12 13:27:10 2019 -0400 @@ -0,0 +1,60 @@ +HEADER +HEADER This is a pqr format file writen by the programm fpocket. +HEADER It contains all the pocket vertices found by fpocket. +ATOM 1 O STP 1 22.235 5.785 11.829 0.00 4.54 +ATOM 2 O STP 1 24.944 5.482 14.095 0.00 5.40 +ATOM 3 O STP 1 23.325 6.121 12.557 0.00 4.91 +ATOM 4 C STP 1 23.075 5.982 12.334 0.00 4.79 +ATOM 5 C STP 1 23.220 6.029 11.947 0.00 4.51 +ATOM 6 C STP 1 23.185 4.250 12.539 0.00 4.13 +ATOM 7 O STP 1 24.015 4.397 13.299 0.00 4.47 +ATOM 8 O STP 1 21.392 6.291 11.964 0.00 4.39 +ATOM 9 O STP 1 21.439 6.103 11.763 0.00 4.37 +ATOM 10 O STP 1 22.473 5.862 11.169 0.00 4.07 +ATOM 11 O STP 1 23.267 6.052 11.527 0.00 4.22 +ATOM 12 O STP 1 21.784 5.960 11.813 0.00 4.44 +ATOM 13 O STP 1 21.539 6.105 11.851 0.00 4.41 +ATOM 14 O STP 1 21.552 6.052 11.794 0.00 4.40 +ATOM 15 O STP 1 22.174 5.648 11.802 0.00 4.47 +ATOM 16 O STP 1 21.898 4.956 11.553 0.00 4.04 +ATOM 17 C STP 1 22.737 4.444 12.246 0.00 4.04 +ATOM 18 C STP 1 23.607 3.963 12.947 0.00 4.20 +ATOM 19 O STP 1 23.654 3.917 12.908 0.00 4.14 +ATOM 20 O STP 1 21.171 6.959 12.487 0.00 4.46 +ATOM 21 O STP 2 15.143 -2.441 -4.373 0.00 4.87 +ATOM 22 O STP 2 13.315 -2.689 -5.008 0.00 5.31 +ATOM 23 O STP 2 15.522 -2.882 -5.276 0.00 5.08 +ATOM 24 C STP 2 15.995 -2.955 -4.856 0.00 4.82 +ATOM 25 O STP 2 13.095 -2.490 -4.004 0.00 5.03 +ATOM 26 C STP 2 13.183 -1.721 -5.144 0.00 4.48 +ATOM 27 O STP 2 12.781 -3.134 -5.440 0.00 5.47 +ATOM 28 O STP 2 12.861 -2.571 -3.836 0.00 4.99 +ATOM 29 O STP 2 12.884 -2.675 -2.474 0.00 4.53 +ATOM 30 O STP 2 12.590 -3.183 -5.255 0.00 5.41 +ATOM 31 O STP 2 13.360 -2.540 -2.472 0.00 4.44 +ATOM 32 O STP 2 13.700 -2.356 -3.546 0.00 4.77 +ATOM 33 C STP 2 15.868 -2.633 -3.988 0.00 4.59 +ATOM 34 C STP 2 15.151 -2.431 -4.329 0.00 4.85 +ATOM 35 C STP 2 14.118 -2.694 -7.846 0.00 5.29 +ATOM 36 O STP 2 13.022 -3.130 -6.128 0.00 5.74 +ATOM 37 O STP 2 15.554 -2.894 -5.340 0.00 5.08 +ATOM 38 C STP 2 16.099 -3.003 -5.155 0.00 4.86 +ATOM 39 O STP 2 14.105 -3.171 -6.160 0.00 5.44 +ATOM 40 O STP 2 15.257 -2.955 -5.446 0.00 5.12 +ATOM 41 O STP 2 15.188 -2.969 -5.479 0.00 5.13 +ATOM 42 O STP 2 15.213 -2.988 -5.463 0.00 5.11 +ATOM 43 C STP 2 15.550 -2.204 -8.230 0.00 4.87 +ATOM 44 C STP 2 14.802 -2.746 -7.776 0.00 5.21 +ATOM 45 C STP 2 14.991 -3.351 -8.348 0.00 4.52 +ATOM 46 C STP 2 16.789 -1.762 -7.588 0.00 4.46 +ATOM 47 C STP 2 15.635 -2.200 -8.169 0.00 4.85 +ATOM 48 C STP 2 17.600 -2.165 -6.557 0.00 4.14 +ATOM 49 C STP 2 16.541 -2.876 -5.796 0.00 4.72 +ATOM 50 C STP 2 16.721 -2.043 -6.937 0.00 4.51 +ATOM 51 O STP 2 16.042 -2.737 -6.112 0.00 4.93 +ATOM 52 O STP 2 15.126 -3.117 -7.369 0.00 4.96 +ATOM 53 C STP 2 15.094 -3.059 -7.417 0.00 5.00 +ATOM 54 O STP 2 14.998 -2.901 -7.258 0.00 5.19 +ATOM 55 C STP 2 14.975 -2.857 -7.412 0.00 5.19 +TER +END diff -r 000000000000 -r 2063e965531c test-data/pocket1_atm.pdb --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/pocket1_atm.pdb Mon Aug 12 13:27:10 2019 -0400 @@ -0,0 +1,44 @@ +HEADER +HEADER This is a pdb format file writen by the programm fpocket. +HEADER It represents the atoms contacted by the voronoi vertices of the pocket. +HEADER +HEADER Information about the pocket 1: +HEADER 0 - Pocket Score : 0.4077 +HEADER 1 - Drug Score : 0.1805 +HEADER 2 - Number of alpha spheres : 32 +HEADER 3 - Mean alpha-sphere radius : 3.9986 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5373 +HEADER 5 - Mean B-factor of pocket residues : 0.4975 +HEADER 6 - Hydrophobicity Score : 61.5000 +HEADER 7 - Polarity Score : 2 +HEADER 8 - Amino Acid based volume Score : 3.8750 +HEADER 9 - Pocket volume (Monte Carlo) : 382.8695 +HEADER 10 -Pocket volume (convex hull) : 30.1615 +HEADER 11 - Charge Score : 0 +HEADER 12 - Local hydrophobic density Score : 25.5556 +HEADER 13 - Number of apolar alpha sphere : 27 +HEADER 14 - Proportion of apolar alpha sphere : 0.8438 +ATOM 824 C LEU A 108 -0.296 -10.140 11.088 0.00 0.00 C 0 +ATOM 830 N SER A 109 -1.070 -9.074 11.216 0.00 0.00 N 0 +ATOM 831 CA SER A 109 -2.043 -8.976 12.305 0.00 0.00 C 0 +ATOM 826 CB LEU A 108 1.927 -9.300 10.337 0.00 0.00 C 0 +ATOM 825 O LEU A 108 -0.379 -11.116 11.836 0.00 0.00 O 0 +ATOM 140 CD2 LEU A 18 5.097 -5.086 15.037 0.00 0.00 C 0 +ATOM 803 O MET A 105 -0.195 -6.553 10.014 0.46 2.14 O 0 +ATOM 835 OG SER A 109 -2.353 -6.599 12.613 0.00 0.00 O 0 +ATOM 135 C LEU A 18 8.999 -6.439 13.809 0.00 0.00 C 0 +ATOM 828 CD1 LEU A 108 4.257 -8.547 9.875 0.00 0.00 C 0 +ATOM 146 CG1 ILE A 19 9.936 -7.046 9.942 0.00 0.00 C 0 +ATOM 136 O LEU A 18 9.127 -7.436 14.524 0.62 2.14 O 0 +ATOM 137 CB LEU A 18 6.757 -5.487 13.252 0.00 0.00 C 0 +ATOM 169 CB THR A 22 9.130 -10.655 15.002 0.00 0.00 C 0 +ATOM 829 CD2 LEU A 108 3.635 -10.934 9.401 0.00 0.00 C 0 +ATOM 170 OG1 THR A 22 8.375 -11.870 15.047 0.00 0.00 O 0 +ATOM 864 CG2 VAL A 114 6.941 -12.860 10.496 0.00 0.00 C 0 +ATOM 863 CG1 VAL A 114 8.697 -12.396 8.764 0.00 0.00 C 0 +ATOM 171 CG2 THR A 22 10.194 -10.923 13.921 0.00 0.00 C 0 +ATOM 848 O ALA A 112 2.150 -14.097 9.345 0.00 0.00 O 0 +ATOM 139 CD1 LEU A 18 4.408 -4.815 12.618 0.00 0.00 C 0 +ATOM 142 CA ILE A 19 10.680 -7.277 12.291 0.00 0.00 C 0 +TER +END diff -r 000000000000 -r 2063e965531c test-data/pocket2_vert.pqr --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/pocket2_vert.pqr Mon Aug 12 13:27:10 2019 -0400 @@ -0,0 +1,57 @@ +HEADER +HEADER This is a pqr format file writen by the programm fpocket. +HEADER It represent the voronoi vertices of a single pocket found by the +HEADER algorithm. +HEADER +HEADER Information about the pocket 2: +HEADER 0 - Pocket Score : 0.0437 +HEADER 1 - Drug Score : 0.0843 +HEADER 2 - Number of V. Vertices : 35 +HEADER 3 - Mean alpha-sphere radius : 4.9417 +HEADER 4 - Mean alpha-sphere SA : 0.5173 +HEADER 5 - Mean B-factor : 0.3317 +HEADER 6 - Hydrophobicity Score : 34.1818 +HEADER 7 - Polarity Score : 4 +HEADER 8 - Volume Score : 4.0000 +HEADER 9 - Real volume (approximation) : 557.1453 +HEADER 10 - Charge Score : 0 +HEADER 11 - Local hydrophobic density Score : 15.0000 +HEADER 12 - Number of apolar alpha sphere : 16 +HEADER 13 - Proportion of apolar alpha sphere : 0.4571 +ATOM 1 O STP 2 15.143 -2.441 -4.373 0.00 4.87 +ATOM 2 O STP 2 13.315 -2.689 -5.008 0.00 5.31 +ATOM 3 O STP 2 15.522 -2.882 -5.276 0.00 5.08 +ATOM 4 C STP 2 15.995 -2.955 -4.856 0.00 4.82 +ATOM 5 O STP 2 13.095 -2.490 -4.004 0.00 5.03 +ATOM 6 C STP 2 13.183 -1.721 -5.144 0.00 4.48 +ATOM 7 O STP 2 12.781 -3.134 -5.440 0.00 5.47 +ATOM 8 O STP 2 12.861 -2.571 -3.836 0.00 4.99 +ATOM 9 O STP 2 12.884 -2.675 -2.474 0.00 4.53 +ATOM 10 O STP 2 12.590 -3.183 -5.255 0.00 5.41 +ATOM 11 O STP 2 13.360 -2.540 -2.472 0.00 4.44 +ATOM 12 O STP 2 13.700 -2.356 -3.546 0.00 4.77 +ATOM 13 C STP 2 15.868 -2.633 -3.988 0.00 4.59 +ATOM 14 C STP 2 15.151 -2.431 -4.329 0.00 4.85 +ATOM 15 C STP 2 14.118 -2.694 -7.846 0.00 5.29 +ATOM 16 O STP 2 13.022 -3.130 -6.128 0.00 5.74 +ATOM 17 O STP 2 15.554 -2.894 -5.340 0.00 5.08 +ATOM 18 C STP 2 16.099 -3.003 -5.155 0.00 4.86 +ATOM 19 O STP 2 14.105 -3.171 -6.160 0.00 5.44 +ATOM 20 O STP 2 15.257 -2.955 -5.446 0.00 5.12 +ATOM 21 O STP 2 15.188 -2.969 -5.479 0.00 5.13 +ATOM 22 O STP 2 15.213 -2.988 -5.463 0.00 5.11 +ATOM 23 C STP 2 15.550 -2.204 -8.230 0.00 4.87 +ATOM 24 C STP 2 14.802 -2.746 -7.776 0.00 5.21 +ATOM 25 C STP 2 14.991 -3.351 -8.348 0.00 4.52 +ATOM 26 C STP 2 16.789 -1.762 -7.588 0.00 4.46 +ATOM 27 C STP 2 15.635 -2.200 -8.169 0.00 4.85 +ATOM 28 C STP 2 17.600 -2.165 -6.557 0.00 4.14 +ATOM 29 C STP 2 16.541 -2.876 -5.796 0.00 4.72 +ATOM 30 C STP 2 16.721 -2.043 -6.937 0.00 4.51 +ATOM 31 O STP 2 16.042 -2.737 -6.112 0.00 4.93 +ATOM 32 O STP 2 15.126 -3.117 -7.369 0.00 4.96 +ATOM 33 C STP 2 15.094 -3.059 -7.417 0.00 5.00 +ATOM 34 O STP 2 14.998 -2.901 -7.258 0.00 5.19 +ATOM 35 C STP 2 14.975 -2.857 -7.412 0.00 5.19 +TER +END