USER MOD reduce.3.24.130724 H: found=0, std=0, add=751, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 0 hydrogens (0 hets) HEADER UNKNOWN FUNCTION 28-MAR-14 4PZ1 TITLE CRYSTAL STRUCTURE OF A SHIP (UNIPROT ID: Q99XU0) MUTANT FROM TITLE 2 STREPTOCOCCUS PYOGENES COMPND MOL_ID: 1; COMPND 2 MOLECULE: SHIP; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PYOGENES SEROTYPE M1; SOURCE 3 ORGANISM_TAXID: 301447; SOURCE 4 GENE: M5005_SPY1730, SPY_2034; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562 KEYWDS HELIX-LOOP-HELIX, UNKNOWN FUNCTION EXPDTA X-RAY DIFFRACTION AUTHOR M.WISNIEWSKA,L.HAPPONEN,I.-M.FRICK,L.BJORCK,W.STREICHER,J.MALMSTROM, AUTHOR 2 M.WIKSTROM REVDAT 1 11-MAR-15 4PZ1 0 JRNL AUTH M.WISNIEWSKA,L.HAPPONEN,F.KAHN,M.VARJOSALO,L.MALMSTROM, JRNL AUTH 2 G.ROSENBERGER,C.KARLSSON,G.CAZZAMALI,I.POZDNYAKOVA, JRNL AUTH 3 I.M.FRICK,L.BJORCK,W.STREICHER,J.MALMSTROM,M.WIKSTROM JRNL TITL FUNCTIONAL AND STRUCTURAL PROPERTIES OF A NOVEL PROTEIN AND JRNL TITL 2 VIRULENCE FACTOR (PROTEIN SHIP) IN STREPTOCOCCUS PYOGENES. JRNL REF J.BIOL.CHEM. V. 289 18175 2014 JRNL REFN ISSN 0021-9258 JRNL PMID 24825900 JRNL DOI 10.1074/JBC.M114.565978 REMARK 2 REMARK 2 RESOLUTION. 1.73 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.7.0029 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) : 1.73 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 19.76 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : 98.3 REMARK 3 NUMBER OF REFLECTIONS : 9077 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) : 0.180 REMARK 3 R VALUE (WORKING SET) : 0.178 REMARK 3 FREE R VALUE : 0.211 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.800 REMARK 3 FREE R VALUE TEST SET COUNT : 461 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) : 1.73 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.77 REMARK 3 REFLECTION IN BIN (WORKING SET) : 657 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 97.74 REMARK 3 BIN R VALUE (WORKING SET) : 0.2010 REMARK 3 BIN FREE R VALUE SET COUNT : 34 REMARK 3 BIN FREE R VALUE : 0.3620 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 792 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 3 REMARK 3 SOLVENT ATOMS : 78 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 12.79 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 0.12000 REMARK 3 B22 (A**2) : 0.30000 REMARK 3 B33 (A**2) : -0.43000 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): 0.124 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.116 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.069 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 2.071 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.945 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.935 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 811 ; 0.011 ; 0.019 REMARK 3 BOND LENGTHS OTHERS (A): 743 ; 0.001 ; 0.020 REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 1099 ; 1.295 ; 1.955 REMARK 3 BOND ANGLES OTHERS (DEGREES): 1717 ; 0.791 ; 3.000 REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 96 ; 4.250 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 44 ;31.068 ;25.909 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 140 ;13.620 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 2 ;17.774 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 116 ; 0.074 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 925 ; 0.005 ; 0.021 REMARK 3 GENERAL PLANES OTHERS (A): 183 ; 0.001 ; 0.020 REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): NULL ; NULL ; NULL 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): NULL ; NULL ; NULL 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): NULL ; NULL ; NULL REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): NULL ; NULL ; NULL 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): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SIDE-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): NULL ; NULL ; NULL 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 : MASK REMARK 3 PARAMETERS FOR MASK CALCULATION REMARK 3 VDW PROBE RADIUS : 1.20 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 4PZ1 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 04-APR-14. REMARK 100 THE RCSB ID CODE IS RCSB085397. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 12-DEC-13 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 8.0 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : MAX II REMARK 200 BEAMLINE : I911-2 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.03841 REMARK 200 MONOCHROMATOR : BENT SI (111) CRYSTAL, REMARK 200 HORIZONTALLY FOCUSING REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MAR CCD 165 MM REMARK 200 INTENSITY-INTEGRATION SOFTWARE : MOSFLM REMARK 200 DATA SCALING SOFTWARE : SCALA REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 9571 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.730 REMARK 200 RESOLUTION RANGE LOW (A) : 19.760 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 98.8 REMARK 200 DATA REDUNDANCY : NULL REMARK 200 R MERGE (I) : 0.06400 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.73 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.82 REMARK 200 COMPLETENESS FOR SHELL (%) : 97.8 REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: MOLREP REMARK 200 STARTING MODEL: PDB ENTRY 4MER REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 36.22 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.93 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 20% PEG 6000, 0.2 M CALCIUM CHLORIDE, REMARK 280 0.1 M TRIS, PH 8.0, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE REMARK 280 291K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 2 21 21 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 X,-Y,-Z REMARK 290 3555 -X,Y+1/2,-Z+1/2 REMARK 290 4555 -X,-Y+1/2,Z+1/2 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 0.00000 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 16.64000 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 44.79000 REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 16.64000 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 44.79000 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: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 6070 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 11780 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -104.0 KCAL/MOL 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 350 BIOMT1 2 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 2 0.000000 -1.000000 0.000000 33.28000 REMARK 350 BIOMT3 2 0.000000 0.000000 -1.000000 179.16000 REMARK 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 REMARK 465 M RES C SSSEQI REMARK 465 SER A 1 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 CL CL A 102 O HOH A 201 3657 1.82 REMARK 500 REMARK 500 REMARK: NULL REMARK 620 REMARK 620 METAL COORDINATION REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CA A 103 CA REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH A 276 O REMARK 620 2 HOH A 278 O 98.1 REMARK 620 3 HOH A 277 O 118.4 86.3 REMARK 620 N 1 2 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL A 101 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL A 102 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA A 103 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 4MER RELATED DB: PDB DBREF 4PZ1 A 3 98 UNP Q99XU0 Q99XU0_STRP1 3 98 SEQADV 4PZ1 SER A 1 UNP Q99XU0 EXPRESSION TAG SEQADV 4PZ1 MET A 2 UNP Q99XU0 EXPRESSION TAG SEQADV 4PZ1 SER A 65 UNP Q99XU0 CYS 65 ENGINEERED MUTATION SEQADV 4PZ1 ALA A 84 UNP Q99XU0 LEU 84 ENGINEERED MUTATION SEQADV 4PZ1 ALA A 88 UNP Q99XU0 LEU 88 ENGINEERED MUTATION SEQADV 4PZ1 ALA A 95 UNP Q99XU0 TYR 95 ENGINEERED MUTATION SEQRES 1 A 98 SER MET LYS GLN ASP GLN LEU ILE VAL GLU LYS MET GLU SEQRES 2 A 98 GLN THR TYR GLU ALA PHE SER PRO LYS LEU ALA ASN LEU SEQRES 3 A 98 ILE GLU ALA LEU ASP ALA PHE LYS GLU HIS TYR GLU GLU SEQRES 4 A 98 TYR ALA THR LEU ARG ASN PHE TYR SER SER ASP GLU TRP SEQRES 5 A 98 PHE ARG LEU ALA ASN GLN PRO TRP ASP ASP ILE PRO SER SEQRES 6 A 98 GLY VAL LEU SER GLU ASP LEU LEU PHE ASP MET ILE GLY SEQRES 7 A 98 ASP HIS ASN GLN LEU ALA ALA ASP ILE ALA ASP LEU ALA SEQRES 8 A 98 PRO ILE MET ALA LYS HIS MET HET CL A 101 1 HET CL A 102 1 HET CA A 103 1 HETNAM CL CHLORIDE ION HETNAM CA CALCIUM ION FORMUL 2 CL 2(CL 1-) FORMUL 4 CA CA 2+ FORMUL 5 HOH *78(H2 O) HELIX 1 1 MET A 2 TYR A 37 1 36 HELIX 2 2 GLU A 39 TYR A 47 1 9 HELIX 3 3 SER A 49 ASN A 57 1 9 HELIX 4 4 SER A 65 SER A 69 5 5 HELIX 5 5 ASP A 71 HIS A 97 1 27 LINK CA CA A 103 O HOH A 276 1555 1555 2.26 LINK CA CA A 103 O HOH A 278 1555 1555 2.29 LINK CA CA A 103 O HOH A 277 1555 1555 2.41 SITE *** AC1 6 GLU A 35 GLU A 38 ASP A 61 HOH A 206 SITE *** AC1 6 HOH A 225 HOH A 226 SITE *** AC2 6 GLU A 38 GLU A 39 SER A 48 ASP A 62 SITE *** AC2 6 HOH A 201 HOH A 257 SITE *** AC3 6 GLU A 70 LYS A 96 HOH A 213 HOH A 276 SITE *** AC3 6 HOH A 277 HOH A 278 CRYST1 29.370 33.280 89.580 90.00 90.00 90.00 P 2 21 21 4 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.034048 0.000000 0.000000 0.00000 SCALE2 0.000000 0.030048 0.000000 0.00000 SCALE3 0.000000 0.000000 0.011163 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 37 TYR OH : rot 35:sc= 1.39 USER MOD Set 1.2: A 80 HIS : no HE2:sc= 1.1 K(o=4.2,f=-7.7!) USER MOD Set 1.3: A 81 ASN : amide:sc= 1.68 K(o=4.2,f=2.4) USER MOD Set 2.1: A 16 TYR OH : rot 30:sc= 1.31 USER MOD Set 2.2: A 20 SER OG : rot 159:sc= 1.24 USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 11 LYS NZ :NH3+ 147:sc= 0.685 (180deg=0.267) USER MOD Single : A 12 MET CE :methyl -166:sc= -0.755 (180deg=-1.38) USER MOD Single : A 14 GLN : amide:sc= 0.723 K(o=0.72,f=-0.44) USER MOD Single : A 15 THR OG1 : rot 75:sc= 1.81 USER MOD Single : A 22 LYS NZ :NH3+ 158:sc= 0.381 (180deg=-0.221) USER MOD Single : A 25 ASN : amide:sc= 0.281 X(o=0.28,f=-0.19) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS : no HD1:sc= 1.3 K(o=1.3,f=-0.31) USER MOD Single : A 40 TYR OH : rot 106:sc= 1.2 USER MOD Single : A 42 THR OG1 : rot 62:sc= 1.61 USER MOD Single : A 45 ASN : amide:sc= 0.334 K(o=0.33,f=-4.6!) USER MOD Single : A 47 TYR OH : rot 16:sc= 1.3 USER MOD Single : A 48 SER OG : rot -50:sc= 2.99 USER MOD Single : A 49 SER OG : rot -82:sc= 1.97 USER MOD Single : A 57 ASN : amide:sc= 1.2 K(o=1.2,f=0.26) USER MOD Single : A 58 GLN : amide:sc= -0.0156 X(o=-0.016,f=-0.31) USER MOD Single : A 65 SER OG : rot 170:sc= -0.183 USER MOD Single : A 69 SER OG : rot -72:sc= 0.936 USER MOD Single : A 76 MET CE :methyl 151:sc= -0.041 (180deg=-0.899) USER MOD Single : A 82 GLN : amide:sc= -0.105 X(o=-0.1,f=-0.12) USER MOD Single : A 94 MET CE :methyl -131:sc=-0.00394 (180deg=-0.0786) USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 97 HIS : no HE2:sc= 0.848 K(o=0.85,f=-2.7!) USER MOD Single : A 98 MET CE :methyl -153:sc= -1.07 (180deg=-3.05!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 2 0.606 12.790 51.597 1.00 50.15 N ATOM 2 CA MET A 2 0.854 11.338 51.331 1.00 50.23 C ATOM 3 C MET A 2 0.380 10.441 52.463 1.00 46.49 C ATOM 4 O MET A 2 0.245 10.879 53.616 1.00 44.56 O ATOM 5 CB MET A 2 2.342 11.058 51.072 1.00 52.37 C ATOM 6 CG MET A 2 2.655 10.714 49.627 1.00 56.14 C ATOM 7 SD MET A 2 4.277 9.944 49.447 1.00 61.98 S ATOM 8 CE MET A 2 5.325 11.383 49.194 1.00 59.55 C ATOM 0 HA MET A 2 0.337 11.130 50.537 1.00 50.23 H new ATOM 0 HB2 MET A 2 2.859 11.837 51.330 1.00 52.37 H new ATOM 0 HB3 MET A 2 2.629 10.326 51.640 1.00 52.37 H new ATOM 0 HG2 MET A 2 1.974 10.114 49.284 1.00 56.14 H new ATOM 0 HG3 MET A 2 2.620 11.520 49.089 1.00 56.14 H new ATOM 0 HE1 MET A 2 6.245 11.098 49.081 1.00 59.55 H new ATOM 0 HE2 MET A 2 5.035 11.859 48.400 1.00 59.55 H new ATOM 0 HE3 MET A 2 5.261 11.970 49.964 1.00 59.55 H new ATOM 9 N LYS A 3 0.154 9.174 52.112 1.00 44.46 N ATOM 10 CA LYS A 3 -0.203 8.134 53.079 1.00 42.38 C ATOM 11 C LYS A 3 0.960 7.860 54.019 1.00 38.20 C ATOM 12 O LYS A 3 0.752 7.596 55.202 1.00 38.01 O ATOM 13 CB LYS A 3 -0.601 6.826 52.366 1.00 45.09 C ATOM 14 CG LYS A 3 0.572 5.933 51.953 1.00 46.76 C ATOM 15 CD LYS A 3 0.120 4.561 51.494 1.00 48.07 C ATOM 16 CE LYS A 3 -0.928 4.663 50.404 1.00 48.97 C ATOM 17 NZ LYS A 3 -0.902 3.441 49.560 1.00 51.35 N ATOM 0 H LYS A 3 0.204 8.892 51.301 1.00 44.46 H new ATOM 0 HA LYS A 3 -0.962 8.456 53.589 1.00 42.38 H new ATOM 0 HB2 LYS A 3 -1.186 6.319 52.951 1.00 45.09 H new ATOM 0 HB3 LYS A 3 -1.115 7.048 51.574 1.00 45.09 H new ATOM 0 HG2 LYS A 3 1.067 6.363 51.238 1.00 46.76 H new ATOM 0 HG3 LYS A 3 1.181 5.836 52.702 1.00 46.76 H new ATOM 0 HD2 LYS A 3 0.883 4.060 51.166 1.00 48.07 H new ATOM 0 HD3 LYS A 3 -0.241 4.068 52.247 1.00 48.07 H new ATOM 0 HE2 LYS A 3 -1.807 4.774 50.799 1.00 48.97 H new ATOM 0 HE3 LYS A 3 -0.762 5.447 49.857 1.00 48.97 H new ATOM 0 HZ1 LYS A 3 -1.519 3.507 48.922 1.00 51.35 H new ATOM 0 HZ2 LYS A 3 -0.099 3.355 49.187 1.00 51.35 H new ATOM 0 HZ3 LYS A 3 -1.072 2.728 50.064 1.00 51.35 H new ATOM 18 N GLN A 4 2.177 7.921 53.477 1.00 32.72 N ATOM 19 CA GLN A 4 3.393 7.615 54.225 1.00 31.59 C ATOM 20 C GLN A 4 3.862 8.790 55.080 1.00 27.89 C ATOM 21 O GLN A 4 4.307 8.596 56.206 1.00 26.45 O ATOM 22 CB GLN A 4 4.516 7.220 53.272 1.00 33.22 C ATOM 23 CG GLN A 4 4.179 6.008 52.415 1.00 35.94 C ATOM 24 CD GLN A 4 5.279 5.670 51.419 1.00 37.14 C ATOM 25 OE1 GLN A 4 5.703 6.534 50.642 1.00 37.83 O ATOM 26 NE2 GLN A 4 5.735 4.405 51.423 1.00 34.87 N ATOM 0 H GLN A 4 2.319 8.143 52.658 1.00 32.72 H new ATOM 0 HA GLN A 4 3.177 6.877 54.817 1.00 31.59 H new ATOM 0 HB2 GLN A 4 4.720 7.971 52.693 1.00 33.22 H new ATOM 0 HB3 GLN A 4 5.317 7.032 53.786 1.00 33.22 H new ATOM 0 HG2 GLN A 4 4.022 5.243 52.990 1.00 35.94 H new ATOM 0 HG3 GLN A 4 3.353 6.176 51.935 1.00 35.94 H new ATOM 0 HE21 GLN A 4 5.414 3.834 51.980 1.00 34.87 H new ATOM 0 HE22 GLN A 4 6.348 4.167 50.869 1.00 34.87 H new ATOM 27 N ASP A 5 3.789 10.006 54.529 1.00 23.94 N ATOM 28 CA ASP A 5 4.098 11.219 55.310 1.00 21.29 C ATOM 29 C ASP A 5 3.214 11.276 56.544 1.00 19.75 C ATOM 30 O ASP A 5 3.679 11.624 57.638 1.00 18.21 O ATOM 31 CB ASP A 5 3.889 12.486 54.474 1.00 19.88 C ATOM 32 CG ASP A 5 4.929 12.659 53.402 1.00 20.25 C ATOM 33 OD1 ASP A 5 4.705 13.509 52.521 1.00 20.01 O ATOM 34 OD2 ASP A 5 5.973 11.962 53.420 1.00 20.17 O ATOM 0 H ASP A 5 3.565 10.153 53.712 1.00 23.94 H new ATOM 0 HA ASP A 5 5.030 11.177 55.574 1.00 21.29 H new ATOM 0 HB2 ASP A 5 3.011 12.456 54.064 1.00 19.88 H new ATOM 0 HB3 ASP A 5 3.903 13.260 55.059 1.00 19.88 H new ATOM 35 N GLN A 6 1.938 10.943 56.358 1.00 20.29 N ATOM 36 CA GLN A 6 0.989 10.806 57.462 1.00 22.30 C ATOM 37 C GLN A 6 1.483 9.836 58.570 1.00 20.63 C ATOM 38 O GLN A 6 1.328 10.125 59.765 1.00 19.49 O ATOM 39 CB GLN A 6 -0.354 10.337 56.905 1.00 27.40 C ATOM 40 CG GLN A 6 -1.401 9.952 57.933 1.00 31.78 C ATOM 41 CD GLN A 6 -2.559 10.917 57.942 1.00 37.19 C ATOM 42 OE1 GLN A 6 -2.360 12.141 57.984 1.00 42.31 O ATOM 43 NE2 GLN A 6 -3.788 10.375 57.892 1.00 41.59 N ATOM 0 H GLN A 6 1.597 10.789 55.584 1.00 20.29 H new ATOM 0 HA GLN A 6 0.898 11.675 57.883 1.00 22.30 H new ATOM 0 HB2 GLN A 6 -0.717 11.043 56.348 1.00 27.40 H new ATOM 0 HB3 GLN A 6 -0.196 9.573 56.328 1.00 27.40 H new ATOM 0 HG2 GLN A 6 -1.727 9.058 57.744 1.00 31.78 H new ATOM 0 HG3 GLN A 6 -0.995 9.926 58.814 1.00 31.78 H new ATOM 0 HE21 GLN A 6 -3.880 9.520 57.864 1.00 41.59 H new ATOM 0 HE22 GLN A 6 -4.482 10.883 57.888 1.00 41.59 H new ATOM 44 N LEU A 7 2.065 8.701 58.170 1.00 21.19 N ATOM 45 CA LEU A 7 2.624 7.715 59.115 1.00 21.35 C ATOM 46 C LEU A 7 3.745 8.290 59.972 1.00 18.64 C ATOM 47 O LEU A 7 3.820 8.017 61.178 1.00 19.11 O ATOM 48 CB LEU A 7 3.174 6.475 58.371 1.00 22.78 C ATOM 49 CG LEU A 7 2.136 5.578 57.699 1.00 24.08 C ATOM 50 CD1 LEU A 7 2.832 4.499 56.874 1.00 25.82 C ATOM 51 CD2 LEU A 7 1.202 4.961 58.732 1.00 25.31 C ATOM 0 H LEU A 7 2.149 8.478 57.344 1.00 21.19 H new ATOM 0 HA LEU A 7 1.887 7.463 59.693 1.00 21.35 H new ATOM 0 HB2 LEU A 7 3.799 6.778 57.694 1.00 22.78 H new ATOM 0 HB3 LEU A 7 3.678 5.938 59.003 1.00 22.78 H new ATOM 0 HG LEU A 7 1.596 6.120 57.102 1.00 24.08 H new ATOM 0 HD11 LEU A 7 2.166 3.935 56.451 1.00 25.82 H new ATOM 0 HD12 LEU A 7 3.381 4.917 56.192 1.00 25.82 H new ATOM 0 HD13 LEU A 7 3.392 3.959 57.454 1.00 25.82 H new ATOM 0 HD21 LEU A 7 0.552 4.396 58.285 1.00 25.31 H new ATOM 0 HD22 LEU A 7 1.718 4.427 59.357 1.00 25.31 H new ATOM 0 HD23 LEU A 7 0.741 5.666 59.213 1.00 25.31 H new ATOM 52 N ILE A 8 4.627 9.062 59.348 1.00 16.45 N ATOM 53 CA ILE A 8 5.727 9.681 60.042 1.00 15.15 C ATOM 54 C ILE A 8 5.136 10.675 61.056 1.00 13.65 C ATOM 55 O ILE A 8 5.497 10.654 62.231 1.00 12.12 O ATOM 56 CB ILE A 8 6.723 10.395 59.102 1.00 15.71 C ATOM 57 CG1 ILE A 8 7.474 9.392 58.201 1.00 18.01 C ATOM 58 CG2 ILE A 8 7.722 11.195 59.917 1.00 15.93 C ATOM 59 CD1 ILE A 8 8.371 10.042 57.152 1.00 18.42 C ATOM 0 H ILE A 8 4.597 9.237 58.507 1.00 16.45 H new ATOM 0 HA ILE A 8 6.241 8.987 60.483 1.00 15.15 H new ATOM 0 HB ILE A 8 6.214 10.990 58.530 1.00 15.71 H new ATOM 0 HG12 ILE A 8 8.015 8.813 58.760 1.00 18.01 H new ATOM 0 HG13 ILE A 8 6.825 8.828 57.752 1.00 18.01 H new ATOM 0 HG21 ILE A 8 8.344 11.640 59.320 1.00 15.93 H new ATOM 0 HG22 ILE A 8 7.251 11.858 60.446 1.00 15.93 H new ATOM 0 HG23 ILE A 8 8.210 10.599 60.506 1.00 15.93 H new ATOM 0 HD11 ILE A 8 8.807 9.353 56.627 1.00 18.42 H new ATOM 0 HD12 ILE A 8 7.834 10.601 56.569 1.00 18.42 H new ATOM 0 HD13 ILE A 8 9.043 10.586 57.592 1.00 18.42 H new ATOM 60 N VAL A 9 4.206 11.509 60.601 1.00 11.90 N ATOM 61 CA VAL A 9 3.666 12.574 61.474 1.00 11.82 C ATOM 62 C VAL A 9 2.900 11.999 62.680 1.00 11.99 C ATOM 63 O VAL A 9 3.068 12.454 63.825 1.00 11.36 O ATOM 64 CB VAL A 9 2.809 13.570 60.661 1.00 11.46 C ATOM 65 CG1 VAL A 9 2.123 14.574 61.587 1.00 11.81 C ATOM 66 CG2 VAL A 9 3.692 14.277 59.643 1.00 11.25 C ATOM 0 H VAL A 9 3.874 11.485 59.808 1.00 11.90 H new ATOM 0 HA VAL A 9 4.418 13.065 61.839 1.00 11.82 H new ATOM 0 HB VAL A 9 2.112 13.086 60.191 1.00 11.46 H new ATOM 0 HG11 VAL A 9 1.591 15.190 61.059 1.00 11.81 H new ATOM 0 HG12 VAL A 9 1.548 14.101 62.209 1.00 11.81 H new ATOM 0 HG13 VAL A 9 2.794 15.070 62.082 1.00 11.81 H new ATOM 0 HG21 VAL A 9 3.157 14.903 59.130 1.00 11.25 H new ATOM 0 HG22 VAL A 9 4.398 14.757 60.104 1.00 11.25 H new ATOM 0 HG23 VAL A 9 4.084 13.622 59.045 1.00 11.25 H new ATOM 67 N GLU A 10 2.097 10.972 62.420 1.00 13.12 N ATOM 68 CA GLU A 10 1.349 10.275 63.482 1.00 15.37 C ATOM 69 C GLU A 10 2.255 9.734 64.587 1.00 14.25 C ATOM 70 O GLU A 10 1.965 9.948 65.791 1.00 14.36 O ATOM 71 CB GLU A 10 0.511 9.133 62.898 1.00 17.52 C ATOM 72 CG GLU A 10 -0.802 9.648 62.361 1.00 20.79 C ATOM 73 CD GLU A 10 -1.520 8.671 61.432 1.00 22.14 C ATOM 74 OE1 GLU A 10 -1.052 7.525 61.207 1.00 23.60 O ATOM 75 OE2 GLU A 10 -2.562 9.105 60.910 1.00 26.01 O ATOM 0 H GLU A 10 1.966 10.656 61.631 1.00 13.12 H new ATOM 0 HA GLU A 10 0.764 10.937 63.882 1.00 15.37 H new ATOM 0 HB2 GLU A 10 1.005 8.695 62.188 1.00 17.52 H new ATOM 0 HB3 GLU A 10 0.345 8.466 63.582 1.00 17.52 H new ATOM 0 HG2 GLU A 10 -1.385 9.859 63.107 1.00 20.79 H new ATOM 0 HG3 GLU A 10 -0.642 10.477 61.883 1.00 20.79 H new ATOM 76 N LYS A 11 3.326 9.068 64.181 1.00 14.20 N ATOM 77 CA LYS A 11 4.316 8.503 65.118 1.00 14.72 C ATOM 78 C LYS A 11 4.903 9.626 65.978 1.00 12.95 C ATOM 79 O LYS A 11 4.970 9.521 67.210 1.00 11.79 O ATOM 80 CB LYS A 11 5.427 7.777 64.349 1.00 17.66 C ATOM 81 CG LYS A 11 6.641 7.334 65.169 1.00 21.36 C ATOM 82 CD LYS A 11 7.729 6.730 64.267 1.00 25.27 C ATOM 83 CE LYS A 11 9.149 6.941 64.813 1.00 28.48 C ATOM 84 NZ LYS A 11 10.216 6.642 63.795 1.00 31.12 N ATOM 0 H LYS A 11 3.509 8.925 63.353 1.00 14.20 H new ATOM 0 HA LYS A 11 3.878 7.858 65.695 1.00 14.72 H new ATOM 0 HB2 LYS A 11 5.043 6.993 63.926 1.00 17.66 H new ATOM 0 HB3 LYS A 11 5.736 8.360 63.638 1.00 17.66 H new ATOM 0 HG2 LYS A 11 7.003 8.093 65.653 1.00 21.36 H new ATOM 0 HG3 LYS A 11 6.366 6.681 65.831 1.00 21.36 H new ATOM 0 HD2 LYS A 11 7.566 5.779 64.164 1.00 25.27 H new ATOM 0 HD3 LYS A 11 7.666 7.126 63.384 1.00 25.27 H new ATOM 0 HE2 LYS A 11 9.242 7.859 65.113 1.00 28.48 H new ATOM 0 HE3 LYS A 11 9.280 6.374 65.589 1.00 28.48 H new ATOM 0 HZ1 LYS A 11 10.911 7.182 63.926 1.00 31.12 H new ATOM 0 HZ2 LYS A 11 10.478 5.796 63.879 1.00 31.12 H new ATOM 0 HZ3 LYS A 11 9.891 6.772 62.977 1.00 31.12 H new ATOM 85 N MET A 12 5.301 10.717 65.336 1.00 11.58 N ATOM 86 CA MET A 12 5.917 11.834 66.080 1.00 11.47 C ATOM 87 C MET A 12 4.906 12.491 67.035 1.00 11.16 C ATOM 88 O MET A 12 5.235 12.836 68.179 1.00 10.27 O ATOM 89 CB MET A 12 6.514 12.865 65.115 1.00 12.21 C ATOM 90 CG MET A 12 7.764 12.382 64.359 1.00 13.11 C ATOM 91 SD MET A 12 9.190 11.933 65.432 1.00 14.97 S ATOM 92 CE MET A 12 9.015 13.032 66.765 1.00 14.67 C ATOM 0 H MET A 12 5.230 10.839 64.488 1.00 11.58 H new ATOM 0 HA MET A 12 6.638 11.473 66.619 1.00 11.47 H new ATOM 0 HB2 MET A 12 5.836 13.117 64.469 1.00 12.21 H new ATOM 0 HB3 MET A 12 6.741 13.665 65.614 1.00 12.21 H new ATOM 0 HG2 MET A 12 7.524 11.611 63.822 1.00 13.11 H new ATOM 0 HG3 MET A 12 8.044 13.079 63.745 1.00 13.11 H new ATOM 0 HE1 MET A 12 9.832 13.040 67.288 1.00 14.67 H new ATOM 0 HE2 MET A 12 8.839 13.924 66.428 1.00 14.67 H new ATOM 0 HE3 MET A 12 8.276 12.747 67.325 1.00 14.67 H new ATOM 93 N GLU A 13 3.662 12.648 66.579 1.00 10.99 N ATOM 94 CA GLU A 13 2.628 13.252 67.409 1.00 12.15 C ATOM 95 C GLU A 13 2.317 12.382 68.643 1.00 11.68 C ATOM 96 O GLU A 13 2.206 12.909 69.747 1.00 11.69 O ATOM 97 CB GLU A 13 1.342 13.517 66.593 1.00 14.52 C ATOM 98 CG GLU A 13 0.287 14.317 67.358 1.00 17.29 C ATOM 99 CD GLU A 13 -0.974 14.594 66.527 1.00 21.28 C ATOM 100 OE1 GLU A 13 -1.048 15.679 65.913 1.00 23.77 O ATOM 101 OE2 GLU A 13 -1.873 13.724 66.476 1.00 23.52 O ATOM 0 H GLU A 13 3.400 12.411 65.795 1.00 10.99 H new ATOM 0 HA GLU A 13 2.970 14.104 67.722 1.00 12.15 H new ATOM 0 HB2 GLU A 13 1.575 13.996 65.782 1.00 14.52 H new ATOM 0 HB3 GLU A 13 0.959 12.668 66.321 1.00 14.52 H new ATOM 0 HG2 GLU A 13 0.039 13.832 68.161 1.00 17.29 H new ATOM 0 HG3 GLU A 13 0.672 15.160 67.644 1.00 17.29 H new ATOM 102 N GLN A 14 2.226 11.066 68.449 1.00 11.74 N ATOM 103 CA GLN A 14 1.977 10.115 69.538 1.00 12.40 C ATOM 104 C GLN A 14 3.135 10.173 70.569 1.00 11.44 C ATOM 105 O GLN A 14 2.900 10.177 71.789 1.00 10.60 O ATOM 106 CB GLN A 14 1.830 8.687 68.993 1.00 14.74 C ATOM 107 CG GLN A 14 0.569 8.448 68.161 1.00 16.54 C ATOM 108 CD GLN A 14 0.628 7.172 67.307 1.00 19.30 C ATOM 109 OE1 GLN A 14 1.486 6.302 67.515 1.00 21.68 O ATOM 110 NE2 GLN A 14 -0.297 7.054 66.339 1.00 20.23 N ATOM 0 H GLN A 14 2.307 10.696 67.677 1.00 11.74 H new ATOM 0 HA GLN A 14 1.147 10.362 69.976 1.00 12.40 H new ATOM 0 HB2 GLN A 14 2.606 8.480 68.449 1.00 14.74 H new ATOM 0 HB3 GLN A 14 1.833 8.067 69.739 1.00 14.74 H new ATOM 0 HG2 GLN A 14 -0.196 8.395 68.755 1.00 16.54 H new ATOM 0 HG3 GLN A 14 0.425 9.211 67.580 1.00 16.54 H new ATOM 0 HE21 GLN A 14 -0.878 7.677 66.222 1.00 20.23 H new ATOM 0 HE22 GLN A 14 -0.308 6.356 65.837 1.00 20.23 H new ATOM 111 N THR A 15 4.352 10.286 70.055 1.00 10.68 N ATOM 112 CA THR A 15 5.564 10.381 70.892 1.00 10.63 C ATOM 113 C THR A 15 5.519 11.674 71.726 1.00 10.43 C ATOM 114 O THR A 15 5.692 11.664 72.941 1.00 10.13 O ATOM 115 CB THR A 15 6.840 10.298 70.020 1.00 11.18 C ATOM 116 OG1 THR A 15 6.841 9.072 69.263 1.00 11.22 O ATOM 117 CG2 THR A 15 8.099 10.354 70.856 1.00 11.33 C ATOM 0 H THR A 15 4.509 10.311 69.210 1.00 10.68 H new ATOM 0 HA THR A 15 5.591 9.630 71.505 1.00 10.63 H new ATOM 0 HB THR A 15 6.831 11.064 69.425 1.00 11.18 H new ATOM 0 HG1 THR A 15 6.297 9.135 68.626 1.00 11.22 H new ATOM 0 HG21 THR A 15 8.875 10.300 70.277 1.00 11.33 H new ATOM 0 HG22 THR A 15 8.123 11.188 71.350 1.00 11.33 H new ATOM 0 HG23 THR A 15 8.108 9.610 71.478 1.00 11.33 H new ATOM 118 N TYR A 16 5.244 12.784 71.071 1.00 9.98 N ATOM 119 CA TYR A 16 5.154 14.069 71.757 1.00 10.31 C ATOM 120 C TYR A 16 4.047 14.044 72.819 1.00 11.06 C ATOM 121 O TYR A 16 4.235 14.503 73.956 1.00 10.97 O ATOM 122 CB TYR A 16 4.867 15.176 70.738 1.00 10.38 C ATOM 123 CG TYR A 16 4.695 16.537 71.390 1.00 10.30 C ATOM 124 CD1 TYR A 16 5.814 17.301 71.764 1.00 11.05 C ATOM 125 CD2 TYR A 16 3.433 17.027 71.703 1.00 10.77 C ATOM 126 CE1 TYR A 16 5.666 18.525 72.389 1.00 11.04 C ATOM 127 CE2 TYR A 16 3.273 18.267 72.336 1.00 11.06 C ATOM 128 CZ TYR A 16 4.382 19.007 72.657 1.00 11.35 C ATOM 129 OH TYR A 16 4.221 20.224 73.301 1.00 11.87 O ATOM 0 H TYR A 16 5.104 12.821 70.223 1.00 9.98 H new ATOM 0 HA TYR A 16 6.000 14.243 72.199 1.00 10.31 H new ATOM 0 HB2 TYR A 16 5.594 15.217 70.097 1.00 10.38 H new ATOM 0 HB3 TYR A 16 4.063 14.954 70.242 1.00 10.38 H new ATOM 0 HD1 TYR A 16 6.668 16.978 71.588 1.00 11.05 H new ATOM 0 HD2 TYR A 16 2.681 16.523 71.489 1.00 10.77 H new ATOM 0 HE1 TYR A 16 6.414 19.023 72.629 1.00 11.04 H new ATOM 0 HE2 TYR A 16 2.422 18.585 72.537 1.00 11.06 H new ATOM 0 HH TYR A 16 4.866 20.728 73.113 1.00 11.87 H new ATOM 130 N GLU A 17 2.883 13.529 72.445 1.00 12.51 N ATOM 131 CA GLU A 17 1.744 13.479 73.385 1.00 14.49 C ATOM 132 C GLU A 17 2.024 12.668 74.652 1.00 14.66 C ATOM 133 O GLU A 17 1.484 12.990 75.724 1.00 16.18 O ATOM 134 CB GLU A 17 0.457 13.011 72.652 1.00 16.77 C ATOM 135 CG GLU A 17 -0.116 14.132 71.789 1.00 20.00 C ATOM 136 CD GLU A 17 -1.193 13.715 70.776 1.00 23.88 C ATOM 137 OE1 GLU A 17 -1.744 14.626 70.102 1.00 27.39 O ATOM 138 OE2 GLU A 17 -1.477 12.498 70.615 1.00 30.62 O ATOM 0 H GLU A 17 2.723 13.205 71.665 1.00 12.51 H new ATOM 0 HA GLU A 17 1.602 14.384 73.703 1.00 14.49 H new ATOM 0 HB2 GLU A 17 0.658 12.241 72.097 1.00 16.77 H new ATOM 0 HB3 GLU A 17 -0.205 12.727 73.302 1.00 16.77 H new ATOM 0 HG2 GLU A 17 -0.492 14.808 72.375 1.00 20.00 H new ATOM 0 HG3 GLU A 17 0.614 14.550 71.305 1.00 20.00 H new ATOM 139 N ALA A 18 2.865 11.640 74.537 1.00 14.35 N ATOM 140 CA ALA A 18 3.290 10.823 75.687 1.00 14.79 C ATOM 141 C ALA A 18 4.257 11.593 76.576 1.00 13.80 C ATOM 142 O ALA A 18 4.057 11.670 77.807 1.00 14.23 O ATOM 143 CB ALA A 18 3.937 9.537 75.215 1.00 15.10 C ATOM 0 H ALA A 18 3.209 11.392 73.789 1.00 14.35 H new ATOM 0 HA ALA A 18 2.500 10.607 76.206 1.00 14.79 H new ATOM 0 HB1 ALA A 18 4.211 9.011 75.983 1.00 15.10 H new ATOM 0 HB2 ALA A 18 3.301 9.030 74.686 1.00 15.10 H new ATOM 0 HB3 ALA A 18 4.714 9.745 74.673 1.00 15.10 H new ATOM 144 N PHE A 19 5.273 12.190 75.944 1.00 11.40 N ATOM 145 CA PHE A 19 6.410 12.788 76.646 1.00 10.77 C ATOM 146 C PHE A 19 6.137 14.195 77.200 1.00 10.74 C ATOM 147 O PHE A 19 6.496 14.505 78.350 1.00 9.53 O ATOM 148 CB PHE A 19 7.645 12.803 75.730 1.00 10.42 C ATOM 149 CG PHE A 19 8.825 13.524 76.316 1.00 9.96 C ATOM 150 CD1 PHE A 19 9.602 12.930 77.297 1.00 9.91 C ATOM 151 CD2 PHE A 19 9.142 14.804 75.902 1.00 9.87 C ATOM 152 CE1 PHE A 19 10.674 13.612 77.853 1.00 9.98 C ATOM 153 CE2 PHE A 19 10.217 15.497 76.451 1.00 9.87 C ATOM 154 CZ PHE A 19 10.992 14.886 77.424 1.00 10.02 C ATOM 0 H PHE A 19 5.320 12.259 75.088 1.00 11.40 H new ATOM 0 HA PHE A 19 6.574 12.228 77.421 1.00 10.77 H new ATOM 0 HB2 PHE A 19 7.901 11.889 75.531 1.00 10.42 H new ATOM 0 HB3 PHE A 19 7.407 13.220 74.887 1.00 10.42 H new ATOM 0 HD1 PHE A 19 9.403 12.068 77.585 1.00 9.91 H new ATOM 0 HD2 PHE A 19 8.627 15.210 75.243 1.00 9.87 H new ATOM 0 HE1 PHE A 19 11.182 13.209 78.519 1.00 9.98 H new ATOM 0 HE2 PHE A 19 10.413 16.361 76.168 1.00 9.87 H new ATOM 0 HZ PHE A 19 11.723 15.332 77.787 1.00 10.02 H new ATOM 155 N SER A 20 5.512 15.052 76.387 1.00 10.72 N ATOM 156 CA SER A 20 5.378 16.475 76.727 1.00 11.36 C ATOM 157 C SER A 20 4.653 16.739 78.065 1.00 10.56 C ATOM 158 O SER A 20 5.118 17.567 78.849 1.00 9.92 O ATOM 159 CB SER A 20 4.726 17.237 75.575 1.00 13.10 C ATOM 160 OG SER A 20 4.451 18.565 75.961 1.00 16.65 O ATOM 0 H SER A 20 5.159 14.831 75.635 1.00 10.72 H new ATOM 0 HA SER A 20 6.279 16.809 76.861 1.00 11.36 H new ATOM 0 HB2 SER A 20 5.313 17.233 74.803 1.00 13.10 H new ATOM 0 HB3 SER A 20 3.905 16.794 75.309 1.00 13.10 H new ATOM 0 HG SER A 20 4.372 19.045 75.276 1.00 16.65 H new ATOM 161 N PRO A 21 3.550 16.014 78.362 1.00 10.41 N ATOM 162 CA PRO A 21 2.890 16.278 79.655 1.00 10.95 C ATOM 163 C PRO A 21 3.761 15.911 80.872 1.00 10.59 C ATOM 164 O PRO A 21 3.633 16.555 81.916 1.00 11.40 O ATOM 165 CB PRO A 21 1.624 15.405 79.632 1.00 11.15 C ATOM 166 CG PRO A 21 1.623 14.687 78.337 1.00 11.56 C ATOM 167 CD PRO A 21 2.833 15.025 77.546 1.00 11.15 C ATOM 0 HA PRO A 21 2.708 17.226 79.753 1.00 10.95 H new ATOM 0 HB2 PRO A 21 1.625 14.779 80.373 1.00 11.15 H new ATOM 0 HB3 PRO A 21 0.828 15.951 79.723 1.00 11.15 H new ATOM 0 HG2 PRO A 21 1.590 13.730 78.493 1.00 11.56 H new ATOM 0 HG3 PRO A 21 0.827 14.920 77.834 1.00 11.56 H new ATOM 0 HD2 PRO A 21 3.379 14.240 77.384 1.00 11.15 H new ATOM 0 HD3 PRO A 21 2.596 15.389 76.679 1.00 11.15 H new ATOM 168 N LYS A 22 4.631 14.919 80.706 1.00 10.56 N ATOM 169 CA LYS A 22 5.503 14.442 81.790 1.00 11.05 C ATOM 170 C LYS A 22 6.609 15.448 82.040 1.00 10.25 C ATOM 171 O LYS A 22 6.958 15.719 83.199 1.00 9.98 O ATOM 172 CB LYS A 22 6.019 13.032 81.484 1.00 12.71 C ATOM 173 CG LYS A 22 4.839 12.055 81.561 1.00 14.82 C ATOM 174 CD LYS A 22 5.133 10.732 80.923 1.00 16.68 C ATOM 175 CE LYS A 22 3.882 9.856 80.971 1.00 18.47 C ATOM 176 NZ LYS A 22 2.772 10.466 80.186 1.00 19.77 N ATOM 0 H LYS A 22 4.736 14.500 79.963 1.00 10.56 H new ATOM 0 HA LYS A 22 4.997 14.370 82.615 1.00 11.05 H new ATOM 0 HB2 LYS A 22 6.422 13.005 80.602 1.00 12.71 H new ATOM 0 HB3 LYS A 22 6.708 12.780 82.119 1.00 12.71 H new ATOM 0 HG2 LYS A 22 4.602 11.915 82.491 1.00 14.82 H new ATOM 0 HG3 LYS A 22 4.067 12.453 81.128 1.00 14.82 H new ATOM 0 HD2 LYS A 22 5.415 10.860 80.004 1.00 16.68 H new ATOM 0 HD3 LYS A 22 5.865 10.294 81.386 1.00 16.68 H new ATOM 0 HE2 LYS A 22 4.086 8.976 80.619 1.00 18.47 H new ATOM 0 HE3 LYS A 22 3.603 9.735 81.892 1.00 18.47 H new ATOM 0 HZ1 LYS A 22 2.188 9.834 79.956 1.00 19.77 H new ATOM 0 HZ2 LYS A 22 2.362 11.082 80.680 1.00 19.77 H new ATOM 0 HZ3 LYS A 22 3.101 10.846 79.452 1.00 19.77 H new ATOM 177 N LEU A 23 7.131 16.029 80.961 1.00 9.23 N ATOM 178 CA LEU A 23 8.085 17.123 81.075 1.00 9.17 C ATOM 179 C LEU A 23 7.436 18.305 81.838 1.00 8.68 C ATOM 180 O LEU A 23 7.991 18.839 82.813 1.00 8.27 O ATOM 181 CB LEU A 23 8.560 17.544 79.668 1.00 9.44 C ATOM 182 CG LEU A 23 9.390 18.820 79.626 1.00 9.56 C ATOM 183 CD1 LEU A 23 10.673 18.627 80.425 1.00 9.47 C ATOM 184 CD2 LEU A 23 9.692 19.211 78.168 1.00 9.61 C ATOM 0 H LEU A 23 6.943 15.802 80.153 1.00 9.23 H new ATOM 0 HA LEU A 23 8.862 16.835 81.579 1.00 9.17 H new ATOM 0 HB2 LEU A 23 9.083 16.821 79.288 1.00 9.44 H new ATOM 0 HB3 LEU A 23 7.782 17.661 79.100 1.00 9.44 H new ATOM 0 HG LEU A 23 8.887 19.545 80.029 1.00 9.56 H new ATOM 0 HD11 LEU A 23 11.198 19.442 80.396 1.00 9.47 H new ATOM 0 HD12 LEU A 23 10.452 18.418 81.346 1.00 9.47 H new ATOM 0 HD13 LEU A 23 11.186 17.898 80.043 1.00 9.47 H new ATOM 0 HD21 LEU A 23 10.221 20.024 78.154 1.00 9.61 H new ATOM 0 HD22 LEU A 23 10.187 18.497 77.737 1.00 9.61 H new ATOM 0 HD23 LEU A 23 8.859 19.359 77.693 1.00 9.61 H new ATOM 185 N ALA A 24 6.249 18.717 81.394 1.00 8.70 N ATOM 186 CA ALA A 24 5.537 19.815 82.015 1.00 8.62 C ATOM 187 C ALA A 24 5.276 19.564 83.492 1.00 8.85 C ATOM 188 O ALA A 24 5.532 20.447 84.303 1.00 8.78 O ATOM 189 CB ALA A 24 4.226 20.077 81.296 1.00 8.81 C ATOM 0 H ALA A 24 5.840 18.364 80.725 1.00 8.70 H new ATOM 0 HA ALA A 24 6.105 20.598 81.943 1.00 8.62 H new ATOM 0 HB1 ALA A 24 3.763 20.814 81.725 1.00 8.81 H new ATOM 0 HB2 ALA A 24 4.404 20.303 80.370 1.00 8.81 H new ATOM 0 HB3 ALA A 24 3.671 19.282 81.334 1.00 8.81 H new ATOM 190 N ASN A 25 4.812 18.364 83.825 1.00 9.23 N ATOM 191 CA ASN A 25 4.433 18.056 85.222 1.00 10.18 C ATOM 192 C ASN A 25 5.666 18.056 86.124 1.00 9.85 C ATOM 193 O ASN A 25 5.587 18.542 87.263 1.00 10.33 O ATOM 194 CB ASN A 25 3.701 16.724 85.359 1.00 11.14 C ATOM 195 CG ASN A 25 2.327 16.731 84.694 1.00 12.29 C ATOM 196 OD1 ASN A 25 1.811 17.778 84.307 1.00 14.29 O ATOM 197 ND2 ASN A 25 1.760 15.566 84.529 1.00 13.48 N ATOM 0 H ASN A 25 4.706 17.714 83.272 1.00 9.23 H new ATOM 0 HA ASN A 25 3.820 18.755 85.499 1.00 10.18 H new ATOM 0 HB2 ASN A 25 4.242 16.021 84.966 1.00 11.14 H new ATOM 0 HB3 ASN A 25 3.599 16.511 86.300 1.00 11.14 H new ATOM 0 HD21 ASN A 25 0.997 15.511 84.137 1.00 13.48 H new ATOM 0 HD22 ASN A 25 2.150 14.854 84.813 1.00 13.48 H new ATOM 198 N LEU A 26 6.808 17.576 85.607 1.00 9.23 N ATOM 199 CA LEU A 26 8.075 17.617 86.380 1.00 8.64 C ATOM 200 C LEU A 26 8.560 19.054 86.633 1.00 8.22 C ATOM 201 O LEU A 26 8.960 19.407 87.743 1.00 7.71 O ATOM 202 CB LEU A 26 9.159 16.753 85.711 1.00 8.56 C ATOM 203 CG LEU A 26 10.572 16.724 86.335 1.00 8.22 C ATOM 204 CD1 LEU A 26 10.563 16.367 87.823 1.00 8.28 C ATOM 205 CD2 LEU A 26 11.407 15.731 85.576 1.00 8.15 C ATOM 0 H LEU A 26 6.876 17.227 84.824 1.00 9.23 H new ATOM 0 HA LEU A 26 7.891 17.236 87.253 1.00 8.64 H new ATOM 0 HB2 LEU A 26 8.831 15.840 85.681 1.00 8.56 H new ATOM 0 HB3 LEU A 26 9.249 17.052 84.793 1.00 8.56 H new ATOM 0 HG LEU A 26 10.945 17.617 86.270 1.00 8.22 H new ATOM 0 HD11 LEU A 26 11.472 16.364 88.161 1.00 8.28 H new ATOM 0 HD12 LEU A 26 10.040 17.023 88.310 1.00 8.28 H new ATOM 0 HD13 LEU A 26 10.171 15.488 87.943 1.00 8.28 H new ATOM 0 HD21 LEU A 26 12.299 15.701 85.956 1.00 8.15 H new ATOM 0 HD22 LEU A 26 11.000 14.853 85.636 1.00 8.15 H new ATOM 0 HD23 LEU A 26 11.461 15.998 84.645 1.00 8.15 H new ATOM 206 N ILE A 27 8.510 19.896 85.606 1.00 8.03 N ATOM 207 CA ILE A 27 8.887 21.303 85.749 1.00 8.21 C ATOM 208 C ILE A 27 8.035 21.941 86.860 1.00 8.84 C ATOM 209 O ILE A 27 8.552 22.604 87.731 1.00 8.86 O ATOM 210 CB ILE A 27 8.713 22.050 84.409 1.00 8.18 C ATOM 211 CG1 ILE A 27 9.809 21.566 83.442 1.00 8.06 C ATOM 212 CG2 ILE A 27 8.796 23.560 84.600 1.00 8.29 C ATOM 213 CD1 ILE A 27 9.675 22.003 82.003 1.00 8.04 C ATOM 0 H ILE A 27 8.260 19.674 84.814 1.00 8.03 H new ATOM 0 HA ILE A 27 9.823 21.367 85.996 1.00 8.21 H new ATOM 0 HB ILE A 27 7.835 21.858 84.044 1.00 8.18 H new ATOM 0 HG12 ILE A 27 10.666 21.875 83.775 1.00 8.06 H new ATOM 0 HG13 ILE A 27 9.828 20.596 83.465 1.00 8.06 H new ATOM 0 HG21 ILE A 27 8.684 24.001 83.744 1.00 8.29 H new ATOM 0 HG22 ILE A 27 8.096 23.849 85.206 1.00 8.29 H new ATOM 0 HG23 ILE A 27 9.661 23.792 84.972 1.00 8.29 H new ATOM 0 HD11 ILE A 27 10.413 21.645 81.486 1.00 8.04 H new ATOM 0 HD12 ILE A 27 8.837 21.674 81.641 1.00 8.04 H new ATOM 0 HD13 ILE A 27 9.688 22.972 81.956 1.00 8.04 H new ATOM 214 N GLU A 28 6.731 21.703 86.812 1.00 9.89 N ATOM 215 CA GLU A 28 5.791 22.297 87.768 1.00 11.32 C ATOM 216 C GLU A 28 6.094 21.796 89.195 1.00 10.07 C ATOM 217 O GLU A 28 6.133 22.573 90.143 1.00 9.73 O ATOM 218 CB GLU A 28 4.382 21.916 87.347 1.00 13.85 C ATOM 219 CG GLU A 28 3.257 22.581 88.119 1.00 17.95 C ATOM 220 CD GLU A 28 1.887 22.204 87.564 1.00 22.07 C ATOM 221 OE1 GLU A 28 1.691 21.025 87.179 1.00 27.20 O ATOM 222 OE2 GLU A 28 0.991 23.088 87.530 1.00 25.93 O ATOM 0 H GLU A 28 6.361 21.193 86.226 1.00 9.89 H new ATOM 0 HA GLU A 28 5.880 23.263 87.772 1.00 11.32 H new ATOM 0 HB2 GLU A 28 4.275 22.128 86.407 1.00 13.85 H new ATOM 0 HB3 GLU A 28 4.286 20.955 87.433 1.00 13.85 H new ATOM 0 HG2 GLU A 28 3.309 22.324 89.053 1.00 17.95 H new ATOM 0 HG3 GLU A 28 3.366 23.544 88.084 1.00 17.95 H new ATOM 223 N ALA A 29 6.274 20.489 89.323 1.00 9.63 N ATOM 224 CA ALA A 29 6.511 19.865 90.634 1.00 9.35 C ATOM 225 C ALA A 29 7.833 20.305 91.225 1.00 9.07 C ATOM 226 O ALA A 29 7.941 20.538 92.437 1.00 9.15 O ATOM 227 CB ALA A 29 6.467 18.357 90.533 1.00 8.95 C ATOM 0 H ALA A 29 6.264 19.937 88.664 1.00 9.63 H new ATOM 0 HA ALA A 29 5.800 20.159 91.225 1.00 9.35 H new ATOM 0 HB1 ALA A 29 6.626 17.969 91.408 1.00 8.95 H new ATOM 0 HB2 ALA A 29 5.596 18.079 90.210 1.00 8.95 H new ATOM 0 HB3 ALA A 29 7.152 18.054 89.916 1.00 8.95 H new ATOM 228 N LEU A 30 8.857 20.387 90.378 1.00 8.83 N ATOM 229 CA LEU A 30 10.170 20.865 90.836 1.00 9.03 C ATOM 230 C LEU A 30 10.087 22.313 91.344 1.00 9.72 C ATOM 231 O LEU A 30 10.631 22.645 92.412 1.00 9.30 O ATOM 232 CB LEU A 30 11.218 20.730 89.719 1.00 9.13 C ATOM 233 CG LEU A 30 12.637 21.227 90.067 1.00 9.06 C ATOM 234 CD1 LEU A 30 13.238 20.353 91.142 1.00 9.33 C ATOM 235 CD2 LEU A 30 13.562 21.233 88.862 1.00 9.53 C ATOM 0 H LEU A 30 8.819 20.175 89.545 1.00 8.83 H new ATOM 0 HA LEU A 30 10.449 20.308 91.580 1.00 9.03 H new ATOM 0 HB2 LEU A 30 11.274 19.796 89.462 1.00 9.13 H new ATOM 0 HB3 LEU A 30 10.904 21.219 88.943 1.00 9.13 H new ATOM 0 HG LEU A 30 12.548 22.141 90.380 1.00 9.06 H new ATOM 0 HD11 LEU A 30 14.129 20.670 91.356 1.00 9.33 H new ATOM 0 HD12 LEU A 30 12.683 20.389 91.937 1.00 9.33 H new ATOM 0 HD13 LEU A 30 13.289 19.438 90.825 1.00 9.33 H new ATOM 0 HD21 LEU A 30 14.439 21.551 89.128 1.00 9.53 H new ATOM 0 HD22 LEU A 30 13.639 20.333 88.508 1.00 9.53 H new ATOM 0 HD23 LEU A 30 13.200 21.818 88.179 1.00 9.53 H new ATOM 236 N ASP A 31 9.385 23.181 90.598 1.00 10.75 N ATOM 237 CA ASP A 31 9.277 24.593 91.008 1.00 12.41 C ATOM 238 C ASP A 31 8.603 24.730 92.372 1.00 11.90 C ATOM 239 O ASP A 31 9.076 25.504 93.226 1.00 11.80 O ATOM 240 CB ASP A 31 8.501 25.436 89.986 1.00 14.45 C ATOM 241 CG ASP A 31 9.365 25.900 88.820 1.00 18.16 C ATOM 242 OD1 ASP A 31 10.606 25.953 88.972 1.00 22.18 O ATOM 243 OD2 ASP A 31 8.809 26.240 87.750 1.00 22.07 O ATOM 0 H ASP A 31 8.974 22.980 89.870 1.00 10.75 H new ATOM 0 HA ASP A 31 10.187 24.925 91.061 1.00 12.41 H new ATOM 0 HB2 ASP A 31 7.757 24.917 89.644 1.00 14.45 H new ATOM 0 HB3 ASP A 31 8.125 26.211 90.432 1.00 14.45 H new ATOM 244 N ALA A 32 7.535 23.961 92.581 1.00 11.77 N ATOM 245 CA ALA A 32 6.785 24.008 93.856 1.00 12.09 C ATOM 246 C ALA A 32 7.671 23.509 95.009 1.00 12.37 C ATOM 247 O ALA A 32 7.751 24.168 96.051 1.00 11.98 O ATOM 248 CB ALA A 32 5.499 23.202 93.772 1.00 12.61 C ATOM 0 H ALA A 32 7.223 23.404 92.004 1.00 11.77 H new ATOM 0 HA ALA A 32 6.538 24.930 94.029 1.00 12.09 H new ATOM 0 HB1 ALA A 32 5.030 23.251 94.620 1.00 12.61 H new ATOM 0 HB2 ALA A 32 4.936 23.563 93.070 1.00 12.61 H new ATOM 0 HB3 ALA A 32 5.709 22.276 93.573 1.00 12.61 H new ATOM 249 N PHE A 33 8.354 22.375 94.789 1.00 11.62 N ATOM 250 CA PHE A 33 9.281 21.785 95.774 1.00 11.37 C ATOM 251 C PHE A 33 10.352 22.802 96.171 1.00 11.70 C ATOM 252 O PHE A 33 10.615 22.995 97.358 1.00 12.41 O ATOM 253 CB PHE A 33 9.916 20.488 95.207 1.00 10.63 C ATOM 254 CG PHE A 33 10.915 19.833 96.130 1.00 9.95 C ATOM 255 CD1 PHE A 33 10.498 18.985 97.134 1.00 9.82 C ATOM 256 CD2 PHE A 33 12.299 20.056 95.967 1.00 9.60 C ATOM 257 CE1 PHE A 33 11.421 18.388 97.984 1.00 9.81 C ATOM 258 CE2 PHE A 33 13.220 19.468 96.815 1.00 9.62 C ATOM 259 CZ PHE A 33 12.782 18.630 97.817 1.00 9.77 C ATOM 0 H PHE A 33 8.292 21.923 94.060 1.00 11.62 H new ATOM 0 HA PHE A 33 8.784 21.549 96.573 1.00 11.37 H new ATOM 0 HB2 PHE A 33 9.209 19.854 95.009 1.00 10.63 H new ATOM 0 HB3 PHE A 33 10.354 20.695 94.367 1.00 10.63 H new ATOM 0 HD1 PHE A 33 9.591 18.811 97.243 1.00 9.82 H new ATOM 0 HD2 PHE A 33 12.596 20.607 95.279 1.00 9.60 H new ATOM 0 HE1 PHE A 33 11.129 17.826 98.665 1.00 9.81 H new ATOM 0 HE2 PHE A 33 14.128 19.637 96.710 1.00 9.62 H new ATOM 0 HZ PHE A 33 13.398 18.224 98.384 1.00 9.77 H new ATOM 260 N LYS A 34 10.957 23.450 95.189 1.00 11.15 N ATOM 261 CA LYS A 34 11.995 24.436 95.440 1.00 12.33 C ATOM 262 C LYS A 34 11.572 25.620 96.336 1.00 12.30 C ATOM 263 O LYS A 34 12.378 26.128 97.103 1.00 12.86 O ATOM 264 CB LYS A 34 12.595 24.930 94.129 1.00 12.95 C ATOM 265 CG LYS A 34 13.542 23.923 93.489 1.00 13.77 C ATOM 266 CD LYS A 34 13.936 24.336 92.079 1.00 14.76 C ATOM 267 CE LYS A 34 14.697 25.644 92.059 1.00 15.51 C ATOM 268 NZ LYS A 34 15.139 26.045 90.691 1.00 16.49 N ATOM 0 H LYS A 34 10.778 23.331 94.356 1.00 11.15 H new ATOM 0 HA LYS A 34 12.671 23.967 95.954 1.00 12.33 H new ATOM 0 HB2 LYS A 34 11.878 25.132 93.507 1.00 12.95 H new ATOM 0 HB3 LYS A 34 13.073 25.758 94.290 1.00 12.95 H new ATOM 0 HG2 LYS A 34 14.339 23.836 94.035 1.00 13.77 H new ATOM 0 HG3 LYS A 34 13.118 23.051 93.464 1.00 13.77 H new ATOM 0 HD2 LYS A 34 14.481 23.640 91.680 1.00 14.76 H new ATOM 0 HD3 LYS A 34 13.138 24.419 91.533 1.00 14.76 H new ATOM 0 HE2 LYS A 34 14.136 26.343 92.430 1.00 15.51 H new ATOM 0 HE3 LYS A 34 15.474 25.568 92.635 1.00 15.51 H new ATOM 0 HZ1 LYS A 34 15.580 26.817 90.736 1.00 16.49 H new ATOM 0 HZ2 LYS A 34 15.674 25.418 90.356 1.00 16.49 H new ATOM 0 HZ3 LYS A 34 14.428 26.140 90.165 1.00 16.49 H new ATOM 269 N GLU A 35 10.319 26.031 96.268 1.00 12.46 N ATOM 270 CA GLU A 35 9.869 27.136 97.106 1.00 12.86 C ATOM 271 C GLU A 35 9.798 26.762 98.574 1.00 11.04 C ATOM 272 O GLU A 35 9.757 27.656 99.414 1.00 10.39 O ATOM 273 CB GLU A 35 8.509 27.678 96.665 1.00 14.80 C ATOM 274 CG GLU A 35 8.520 28.412 95.346 1.00 16.84 C ATOM 275 CD GLU A 35 9.375 29.683 95.307 1.00 18.79 C ATOM 276 OE1 GLU A 35 9.747 30.050 94.166 1.00 23.66 O ATOM 277 OE2 GLU A 35 9.670 30.333 96.356 1.00 17.69 O ATOM 0 H GLU A 35 9.718 25.693 95.754 1.00 12.46 H new ATOM 0 HA GLU A 35 10.538 27.829 96.994 1.00 12.86 H new ATOM 0 HB2 GLU A 35 7.884 26.939 96.605 1.00 14.80 H new ATOM 0 HB3 GLU A 35 8.175 28.276 97.351 1.00 14.80 H new ATOM 0 HG2 GLU A 35 8.838 27.806 94.659 1.00 16.84 H new ATOM 0 HG3 GLU A 35 7.607 28.647 95.117 1.00 16.84 H new ATOM 278 N HIS A 36 9.778 25.467 98.892 1.00 10.15 N ATOM 279 CA HIS A 36 9.670 25.041 100.283 1.00 9.56 C ATOM 280 C HIS A 36 10.780 24.165 100.796 1.00 8.45 C ATOM 281 O HIS A 36 10.724 23.728 101.946 1.00 7.25 O ATOM 282 CB HIS A 36 8.316 24.374 100.491 1.00 10.29 C ATOM 283 CG HIS A 36 7.185 25.297 100.179 1.00 11.03 C ATOM 284 ND1 HIS A 36 6.723 26.229 101.089 1.00 11.09 N ATOM 285 CD2 HIS A 36 6.510 25.521 99.027 1.00 11.66 C ATOM 286 CE1 HIS A 36 5.762 26.945 100.526 1.00 11.63 C ATOM 287 NE2 HIS A 36 5.624 26.547 99.271 1.00 11.88 N ATOM 0 H HIS A 36 9.826 24.826 98.321 1.00 10.15 H new ATOM 0 HA HIS A 36 9.755 25.850 100.812 1.00 9.56 H new ATOM 0 HB2 HIS A 36 8.254 23.586 99.928 1.00 10.29 H new ATOM 0 HB3 HIS A 36 8.242 24.073 101.410 1.00 10.29 H new ATOM 0 HD2 HIS A 36 6.623 25.068 98.223 1.00 11.66 H new ATOM 0 HE1 HIS A 36 5.268 27.614 100.942 1.00 11.63 H new ATOM 0 HE2 HIS A 36 5.071 26.876 98.700 1.00 11.88 H new ATOM 288 N TYR A 37 11.810 23.936 99.981 1.00 7.46 N ATOM 289 CA TYR A 37 12.878 23.027 100.400 1.00 7.43 C ATOM 290 C TYR A 37 13.669 23.637 101.575 1.00 7.24 C ATOM 291 O TYR A 37 14.306 22.895 102.327 1.00 7.11 O ATOM 292 CB TYR A 37 13.752 22.641 99.189 1.00 7.11 C ATOM 293 CG TYR A 37 14.802 21.569 99.410 1.00 6.87 C ATOM 294 CD1 TYR A 37 14.603 20.485 100.284 1.00 6.92 C ATOM 295 CD2 TYR A 37 15.991 21.619 98.706 1.00 6.85 C ATOM 296 CE1 TYR A 37 15.593 19.512 100.484 1.00 6.67 C ATOM 297 CE2 TYR A 37 16.964 20.656 98.879 1.00 7.01 C ATOM 298 CZ TYR A 37 16.771 19.615 99.784 1.00 6.98 C ATOM 299 OH TYR A 37 17.759 18.679 99.955 1.00 7.06 O ATOM 0 H TYR A 37 11.909 24.286 99.202 1.00 7.46 H new ATOM 0 HA TYR A 37 12.500 22.199 100.734 1.00 7.43 H new ATOM 0 HB2 TYR A 37 13.165 22.345 98.476 1.00 7.11 H new ATOM 0 HB3 TYR A 37 14.200 23.441 98.874 1.00 7.11 H new ATOM 0 HD1 TYR A 37 13.796 20.412 100.740 1.00 6.92 H new ATOM 0 HD2 TYR A 37 16.137 22.314 98.105 1.00 6.85 H new ATOM 0 HE1 TYR A 37 15.455 18.811 101.079 1.00 6.67 H new ATOM 0 HE2 TYR A 37 17.753 20.702 98.389 1.00 7.01 H new ATOM 0 HH TYR A 37 17.412 17.926 100.088 1.00 7.06 H new ATOM 300 N GLU A 38 13.587 24.960 101.761 1.00 7.32 N ATOM 301 CA GLU A 38 14.225 25.621 102.901 1.00 7.72 C ATOM 302 C GLU A 38 13.740 25.113 104.260 1.00 7.51 C ATOM 303 O GLU A 38 14.396 25.374 105.269 1.00 7.33 O ATOM 304 CB GLU A 38 14.030 27.148 102.833 1.00 8.68 C ATOM 305 CG GLU A 38 12.574 27.548 103.098 1.00 9.56 C ATOM 306 CD GLU A 38 12.030 28.736 102.328 1.00 11.14 C ATOM 307 OE1 GLU A 38 12.286 28.913 101.105 1.00 13.58 O ATOM 308 OE2 GLU A 38 11.274 29.482 102.976 1.00 12.23 O ATOM 0 H GLU A 38 13.164 25.492 101.234 1.00 7.32 H new ATOM 0 HA GLU A 38 15.167 25.399 102.831 1.00 7.72 H new ATOM 0 HB2 GLU A 38 14.607 27.577 103.484 1.00 8.68 H new ATOM 0 HB3 GLU A 38 14.300 27.470 101.959 1.00 8.68 H new ATOM 0 HG2 GLU A 38 12.012 26.782 102.905 1.00 9.56 H new ATOM 0 HG3 GLU A 38 12.482 27.736 104.045 1.00 9.56 H new ATOM 309 N GLU A 39 12.591 24.419 104.276 1.00 6.99 N ATOM 310 CA GLU A 39 11.990 23.873 105.516 1.00 6.84 C ATOM 311 C GLU A 39 12.446 22.450 105.848 1.00 6.25 C ATOM 312 O GLU A 39 12.162 21.953 106.947 1.00 5.94 O ATOM 313 CB GLU A 39 10.448 23.870 105.460 1.00 7.24 C ATOM 314 CG GLU A 39 9.761 25.091 104.826 1.00 7.81 C ATOM 315 CD GLU A 39 9.993 26.393 105.565 1.00 8.42 C ATOM 316 OE1 GLU A 39 10.563 26.394 106.682 1.00 9.82 O ATOM 317 OE2 GLU A 39 9.586 27.447 105.040 1.00 9.77 O ATOM 0 H GLU A 39 12.134 24.249 103.567 1.00 6.99 H new ATOM 0 HA GLU A 39 12.304 24.471 106.212 1.00 6.84 H new ATOM 0 HB2 GLU A 39 10.167 23.081 104.971 1.00 7.24 H new ATOM 0 HB3 GLU A 39 10.115 23.776 106.366 1.00 7.24 H new ATOM 0 HG2 GLU A 39 10.077 25.189 103.914 1.00 7.81 H new ATOM 0 HG3 GLU A 39 8.807 24.924 104.780 1.00 7.81 H new ATOM 318 N TYR A 40 13.122 21.776 104.916 1.00 5.80 N ATOM 319 CA TYR A 40 13.477 20.364 105.134 1.00 5.67 C ATOM 320 C TYR A 40 14.382 20.117 106.347 1.00 5.61 C ATOM 321 O TYR A 40 14.118 19.199 107.144 1.00 5.69 O ATOM 322 CB TYR A 40 14.037 19.719 103.866 1.00 5.56 C ATOM 323 CG TYR A 40 14.474 18.304 104.083 1.00 5.31 C ATOM 324 CD1 TYR A 40 13.541 17.304 104.305 1.00 5.15 C ATOM 325 CD2 TYR A 40 15.833 17.962 104.140 1.00 5.04 C ATOM 326 CE1 TYR A 40 13.941 16.013 104.561 1.00 5.27 C ATOM 327 CE2 TYR A 40 16.234 16.648 104.399 1.00 5.09 C ATOM 328 CZ TYR A 40 15.262 15.680 104.595 1.00 5.11 C ATOM 329 OH TYR A 40 15.564 14.367 104.843 1.00 5.12 O ATOM 0 H TYR A 40 13.381 22.106 104.165 1.00 5.80 H new ATOM 0 HA TYR A 40 12.640 19.924 105.352 1.00 5.67 H new ATOM 0 HB2 TYR A 40 13.361 19.742 103.170 1.00 5.56 H new ATOM 0 HB3 TYR A 40 14.790 20.241 103.547 1.00 5.56 H new ATOM 0 HD1 TYR A 40 12.634 17.508 104.281 1.00 5.15 H new ATOM 0 HD2 TYR A 40 16.477 18.619 104.003 1.00 5.04 H new ATOM 0 HE1 TYR A 40 13.300 15.357 104.713 1.00 5.27 H new ATOM 0 HE2 TYR A 40 17.137 16.428 104.439 1.00 5.09 H new ATOM 0 HH TYR A 40 15.818 13.999 104.132 1.00 5.12 H new ATOM 330 N ALA A 41 15.430 20.921 106.515 1.00 5.59 N ATOM 331 CA ALA A 41 16.315 20.751 107.657 1.00 5.59 C ATOM 332 C ALA A 41 15.541 20.813 108.968 1.00 5.59 C ATOM 333 O ALA A 41 15.871 20.090 109.891 1.00 5.50 O ATOM 334 CB ALA A 41 17.411 21.799 107.663 1.00 5.68 C ATOM 0 H ALA A 41 15.642 21.563 105.984 1.00 5.59 H new ATOM 0 HA ALA A 41 16.722 19.874 107.575 1.00 5.59 H new ATOM 0 HB1 ALA A 41 17.985 21.663 108.433 1.00 5.68 H new ATOM 0 HB2 ALA A 41 17.936 21.723 106.851 1.00 5.68 H new ATOM 0 HB3 ALA A 41 17.014 22.683 107.709 1.00 5.68 H new ATOM 335 N THR A 42 14.533 21.685 109.045 1.00 5.49 N ATOM 336 CA THR A 42 13.721 21.817 110.281 1.00 5.56 C ATOM 337 C THR A 42 13.065 20.485 110.629 1.00 5.35 C ATOM 338 O THR A 42 13.188 19.978 111.757 1.00 5.28 O ATOM 339 CB THR A 42 12.668 22.948 110.166 1.00 5.66 C ATOM 340 OG1 THR A 42 13.334 24.239 110.069 1.00 5.66 O ATOM 341 CG2 THR A 42 11.794 22.953 111.409 1.00 5.81 C ATOM 0 H THR A 42 14.298 22.209 108.405 1.00 5.49 H new ATOM 0 HA THR A 42 14.320 22.064 111.003 1.00 5.56 H new ATOM 0 HB THR A 42 12.129 22.794 109.374 1.00 5.66 H new ATOM 0 HG1 THR A 42 13.804 24.261 109.373 1.00 5.66 H new ATOM 0 HG21 THR A 42 11.134 23.661 111.338 1.00 5.81 H new ATOM 0 HG22 THR A 42 11.343 22.098 111.491 1.00 5.81 H new ATOM 0 HG23 THR A 42 12.346 23.103 112.192 1.00 5.81 H new ATOM 342 N LEU A 43 12.433 19.873 109.635 1.00 5.22 N ATOM 343 CA LEU A 43 11.698 18.630 109.847 1.00 5.18 C ATOM 344 C LEU A 43 12.626 17.451 110.102 1.00 5.43 C ATOM 345 O LEU A 43 12.380 16.631 110.990 1.00 5.19 O ATOM 346 CB LEU A 43 10.842 18.362 108.614 1.00 5.22 C ATOM 347 CG LEU A 43 9.669 19.333 108.433 1.00 5.35 C ATOM 348 CD1 LEU A 43 9.076 19.143 107.050 1.00 5.45 C ATOM 349 CD2 LEU A 43 8.604 19.158 109.514 1.00 5.41 C ATOM 0 H LEU A 43 12.417 20.162 108.825 1.00 5.22 H new ATOM 0 HA LEU A 43 11.144 18.729 110.637 1.00 5.18 H new ATOM 0 HB2 LEU A 43 11.407 18.404 107.826 1.00 5.22 H new ATOM 0 HB3 LEU A 43 10.494 17.458 108.666 1.00 5.22 H new ATOM 0 HG LEU A 43 10.004 20.239 108.522 1.00 5.35 H new ATOM 0 HD11 LEU A 43 8.333 19.755 106.929 1.00 5.45 H new ATOM 0 HD12 LEU A 43 9.754 19.322 106.380 1.00 5.45 H new ATOM 0 HD13 LEU A 43 8.761 18.230 106.955 1.00 5.45 H new ATOM 0 HD21 LEU A 43 7.883 19.789 109.363 1.00 5.41 H new ATOM 0 HD22 LEU A 43 8.254 18.254 109.481 1.00 5.41 H new ATOM 0 HD23 LEU A 43 8.998 19.320 110.386 1.00 5.41 H new ATOM 350 N ARG A 44 13.690 17.356 109.291 1.00 5.76 N ATOM 351 CA ARG A 44 14.736 16.345 109.496 1.00 5.98 C ATOM 352 C ARG A 44 15.356 16.412 110.889 1.00 5.94 C ATOM 353 O ARG A 44 15.497 15.370 111.568 1.00 5.83 O ATOM 354 CB ARG A 44 15.820 16.503 108.408 1.00 6.36 C ATOM 355 CG ARG A 44 16.895 15.426 108.436 1.00 7.02 C ATOM 356 CD ARG A 44 18.154 15.910 107.729 1.00 7.61 C ATOM 357 NE ARG A 44 18.791 16.971 108.492 1.00 8.16 N ATOM 358 CZ ARG A 44 19.665 17.845 107.990 1.00 9.03 C ATOM 359 NH1 ARG A 44 20.052 17.766 106.726 1.00 9.46 N ATOM 360 NH2 ARG A 44 20.209 18.764 108.762 1.00 9.44 N ATOM 0 H ARG A 44 13.823 17.870 108.615 1.00 5.76 H new ATOM 0 HA ARG A 44 14.321 15.471 109.424 1.00 5.98 H new ATOM 0 HB2 ARG A 44 15.393 16.497 107.537 1.00 6.36 H new ATOM 0 HB3 ARG A 44 16.243 17.370 108.510 1.00 6.36 H new ATOM 0 HG2 ARG A 44 17.103 15.193 109.354 1.00 7.02 H new ATOM 0 HG3 ARG A 44 16.565 14.621 108.006 1.00 7.02 H new ATOM 0 HD2 ARG A 44 18.772 15.171 107.615 1.00 7.61 H new ATOM 0 HD3 ARG A 44 17.930 16.232 106.842 1.00 7.61 H new ATOM 0 HE ARG A 44 18.590 17.040 109.325 1.00 8.16 H new ATOM 0 HH11 ARG A 44 19.739 17.146 106.219 1.00 9.46 H new ATOM 0 HH12 ARG A 44 20.616 18.335 106.413 1.00 9.46 H new ATOM 0 HH21 ARG A 44 20.001 18.803 109.596 1.00 9.44 H new ATOM 0 HH22 ARG A 44 20.772 19.324 108.432 1.00 9.44 H new ATOM 361 N ASN A 45 15.698 17.632 111.327 1.00 6.00 N ATOM 362 CA ASN A 45 16.352 17.828 112.609 1.00 6.51 C ATOM 363 C ASN A 45 15.404 17.585 113.775 1.00 6.22 C ATOM 364 O ASN A 45 15.838 17.082 114.828 1.00 5.92 O ATOM 365 CB ASN A 45 16.969 19.217 112.730 1.00 6.90 C ATOM 366 CG ASN A 45 18.203 19.421 111.856 1.00 7.29 C ATOM 367 OD1 ASN A 45 18.808 18.469 111.319 1.00 8.41 O ATOM 368 ND2 ASN A 45 18.596 20.687 111.704 1.00 7.40 N ATOM 0 H ASN A 45 15.555 18.357 110.887 1.00 6.00 H new ATOM 0 HA ASN A 45 17.064 17.171 112.649 1.00 6.51 H new ATOM 0 HB2 ASN A 45 16.302 19.880 112.493 1.00 6.90 H new ATOM 0 HB3 ASN A 45 17.209 19.375 113.656 1.00 6.90 H new ATOM 0 HD21 ASN A 45 19.286 20.868 111.224 1.00 7.40 H new ATOM 0 HD22 ASN A 45 18.159 21.322 112.086 1.00 7.40 H new ATOM 369 N PHE A 46 14.124 17.908 113.589 1.00 6.28 N ATOM 370 CA PHE A 46 13.111 17.651 114.637 1.00 6.16 C ATOM 371 C PHE A 46 12.974 16.131 114.900 1.00 6.10 C ATOM 372 O PHE A 46 12.963 15.693 116.065 1.00 6.05 O ATOM 373 CB PHE A 46 11.768 18.306 114.249 1.00 6.43 C ATOM 374 CG PHE A 46 10.649 18.117 115.266 1.00 6.76 C ATOM 375 CD1 PHE A 46 10.713 18.698 116.549 1.00 6.77 C ATOM 376 CD2 PHE A 46 9.538 17.357 114.937 1.00 6.87 C ATOM 377 CE1 PHE A 46 9.690 18.509 117.443 1.00 6.94 C ATOM 378 CE2 PHE A 46 8.514 17.164 115.845 1.00 7.17 C ATOM 379 CZ PHE A 46 8.590 17.750 117.090 1.00 6.85 C ATOM 0 H PHE A 46 13.816 18.273 112.874 1.00 6.28 H new ATOM 0 HA PHE A 46 13.400 18.056 115.470 1.00 6.16 H new ATOM 0 HB2 PHE A 46 11.912 19.256 114.118 1.00 6.43 H new ATOM 0 HB3 PHE A 46 11.479 17.942 113.397 1.00 6.43 H new ATOM 0 HD1 PHE A 46 11.451 19.211 116.790 1.00 6.77 H new ATOM 0 HD2 PHE A 46 9.481 16.971 114.093 1.00 6.87 H new ATOM 0 HE1 PHE A 46 9.737 18.893 118.289 1.00 6.94 H new ATOM 0 HE2 PHE A 46 7.779 16.642 115.617 1.00 7.17 H new ATOM 0 HZ PHE A 46 7.896 17.634 117.698 1.00 6.85 H new ATOM 380 N TYR A 47 12.884 15.329 113.844 1.00 6.02 N ATOM 381 CA TYR A 47 12.755 13.893 113.988 1.00 6.03 C ATOM 382 C TYR A 47 13.995 13.357 114.717 1.00 6.13 C ATOM 383 O TYR A 47 15.094 13.693 114.361 1.00 5.69 O ATOM 384 CB TYR A 47 12.599 13.157 112.645 1.00 6.30 C ATOM 385 CG TYR A 47 12.433 11.670 112.875 1.00 6.33 C ATOM 386 CD1 TYR A 47 11.252 11.164 113.400 1.00 6.46 C ATOM 387 CD2 TYR A 47 13.463 10.781 112.614 1.00 6.57 C ATOM 388 CE1 TYR A 47 11.100 9.816 113.659 1.00 6.53 C ATOM 389 CE2 TYR A 47 13.322 9.438 112.867 1.00 6.61 C ATOM 390 CZ TYR A 47 12.133 8.954 113.384 1.00 6.67 C ATOM 391 OH TYR A 47 12.005 7.598 113.650 1.00 7.28 O ATOM 0 H TYR A 47 12.896 15.605 113.029 1.00 6.02 H new ATOM 0 HA TYR A 47 11.945 13.726 114.494 1.00 6.03 H new ATOM 0 HB2 TYR A 47 11.830 13.504 112.167 1.00 6.30 H new ATOM 0 HB3 TYR A 47 13.376 13.319 112.088 1.00 6.30 H new ATOM 0 HD1 TYR A 47 10.549 11.745 113.581 1.00 6.46 H new ATOM 0 HD2 TYR A 47 14.263 11.099 112.262 1.00 6.57 H new ATOM 0 HE1 TYR A 47 10.304 9.494 114.017 1.00 6.53 H new ATOM 0 HE2 TYR A 47 14.025 8.855 112.691 1.00 6.61 H new ATOM 0 HH TYR A 47 11.195 7.410 113.766 1.00 7.28 H new ATOM 392 N SER A 48 13.755 12.510 115.714 1.00 6.11 N ATOM 393 CA SER A 48 14.800 11.897 116.565 1.00 6.26 C ATOM 394 C SER A 48 15.519 12.866 117.504 1.00 6.36 C ATOM 395 O SER A 48 16.607 12.547 118.025 1.00 6.11 O ATOM 396 CB SER A 48 15.800 11.072 115.750 1.00 6.47 C ATOM 397 OG SER A 48 16.843 11.841 115.138 1.00 6.88 O ATOM 0 H SER A 48 12.960 12.263 115.928 1.00 6.11 H new ATOM 0 HA SER A 48 14.308 11.297 117.146 1.00 6.26 H new ATOM 0 HB2 SER A 48 16.202 10.406 116.330 1.00 6.47 H new ATOM 0 HB3 SER A 48 15.319 10.592 115.058 1.00 6.47 H new ATOM 0 HG SER A 48 16.507 12.489 114.723 1.00 6.88 H new ATOM 398 N SER A 49 14.929 14.029 117.729 1.00 6.53 N ATOM 399 CA SER A 49 15.498 15.001 118.656 1.00 7.06 C ATOM 400 C SER A 49 14.935 14.747 120.071 1.00 7.57 C ATOM 401 O SER A 49 13.943 14.069 120.248 1.00 7.48 O ATOM 402 CB SER A 49 15.211 16.408 118.211 1.00 7.06 C ATOM 403 OG SER A 49 13.850 16.767 118.366 1.00 6.94 O ATOM 0 H SER A 49 14.196 14.278 117.355 1.00 6.53 H new ATOM 0 HA SER A 49 16.462 14.894 118.671 1.00 7.06 H new ATOM 0 HB2 SER A 49 15.763 17.022 118.720 1.00 7.06 H new ATOM 0 HB3 SER A 49 15.463 16.506 117.279 1.00 7.06 H new ATOM 0 HG SER A 49 13.409 16.484 117.710 1.00 6.94 H new ATOM 404 N ASP A 50 15.600 15.311 121.076 1.00 8.92 N ATOM 405 CA ASP A 50 15.136 15.216 122.464 1.00 10.89 C ATOM 406 C ASP A 50 13.710 15.745 122.606 1.00 10.47 C ATOM 407 O ASP A 50 12.872 15.124 123.277 1.00 9.84 O ATOM 408 CB ASP A 50 16.075 15.994 123.376 1.00 12.71 C ATOM 409 CG ASP A 50 15.640 15.962 124.820 1.00 16.67 C ATOM 410 OD1 ASP A 50 15.913 14.928 125.471 1.00 20.07 O ATOM 411 OD2 ASP A 50 15.000 16.948 125.303 1.00 19.06 O ATOM 0 H ASP A 50 16.328 15.757 120.977 1.00 8.92 H new ATOM 0 HA ASP A 50 15.136 14.281 122.722 1.00 10.89 H new ATOM 0 HB2 ASP A 50 16.970 15.626 123.303 1.00 12.71 H new ATOM 0 HB3 ASP A 50 16.122 16.915 123.076 1.00 12.71 H new ATOM 412 N GLU A 51 13.440 16.898 121.987 1.00 11.44 N ATOM 413 CA GLU A 51 12.135 17.541 122.090 1.00 12.22 C ATOM 414 C GLU A 51 11.036 16.727 121.423 1.00 10.40 C ATOM 415 O GLU A 51 9.947 16.566 121.978 1.00 9.45 O ATOM 416 CB GLU A 51 12.123 18.950 121.460 1.00 14.67 C ATOM 417 CG GLU A 51 13.033 19.952 122.127 1.00 17.10 C ATOM 418 CD GLU A 51 14.416 20.100 121.456 1.00 19.59 C ATOM 419 OE1 GLU A 51 14.988 21.242 121.494 1.00 21.22 O ATOM 420 OE2 GLU A 51 14.948 19.076 120.907 1.00 21.03 O ATOM 0 H GLU A 51 14.007 17.324 121.500 1.00 11.44 H new ATOM 0 HA GLU A 51 11.964 17.606 123.043 1.00 12.22 H new ATOM 0 HB2 GLU A 51 12.375 18.875 120.526 1.00 14.67 H new ATOM 0 HB3 GLU A 51 11.216 19.292 121.482 1.00 14.67 H new ATOM 0 HG2 GLU A 51 12.594 20.817 122.134 1.00 17.10 H new ATOM 0 HG3 GLU A 51 13.161 19.691 123.053 1.00 17.10 H new ATOM 421 N TRP A 52 11.302 16.239 120.205 1.00 9.42 N ATOM 422 CA TRP A 52 10.380 15.348 119.512 1.00 8.60 C ATOM 423 C TRP A 52 9.987 14.174 120.389 1.00 8.67 C ATOM 424 O TRP A 52 8.810 13.874 120.515 1.00 8.89 O ATOM 425 CB TRP A 52 10.998 14.851 118.182 1.00 8.29 C ATOM 426 CG TRP A 52 10.360 13.644 117.558 1.00 7.87 C ATOM 427 CD1 TRP A 52 9.277 13.638 116.710 1.00 8.02 C ATOM 428 CD2 TRP A 52 10.779 12.267 117.673 1.00 7.71 C ATOM 429 NE1 TRP A 52 8.980 12.355 116.337 1.00 7.90 N ATOM 430 CE2 TRP A 52 9.877 11.492 116.916 1.00 7.83 C ATOM 431 CE3 TRP A 52 11.804 11.608 118.378 1.00 7.68 C ATOM 432 CZ2 TRP A 52 9.987 10.117 116.824 1.00 7.70 C ATOM 433 CZ3 TRP A 52 11.902 10.230 118.281 1.00 7.50 C ATOM 434 CH2 TRP A 52 11.016 9.509 117.502 1.00 7.75 C ATOM 0 H TRP A 52 12.019 16.417 119.765 1.00 9.42 H new ATOM 0 HA TRP A 52 9.576 15.851 119.309 1.00 8.60 H new ATOM 0 HB2 TRP A 52 10.964 15.578 117.541 1.00 8.29 H new ATOM 0 HB3 TRP A 52 11.935 14.653 118.337 1.00 8.29 H new ATOM 0 HD1 TRP A 52 8.814 14.395 116.431 1.00 8.02 H new ATOM 0 HE1 TRP A 52 8.332 12.125 115.820 1.00 7.90 H new ATOM 0 HE3 TRP A 52 12.405 12.090 118.900 1.00 7.68 H new ATOM 0 HZ2 TRP A 52 9.384 9.620 116.320 1.00 7.70 H new ATOM 0 HZ3 TRP A 52 12.573 9.784 118.746 1.00 7.50 H new ATOM 0 HH2 TRP A 52 11.119 8.587 117.435 1.00 7.75 H new ATOM 435 N PHE A 53 10.975 13.526 121.013 1.00 8.63 N ATOM 436 CA PHE A 53 10.713 12.339 121.859 1.00 8.54 C ATOM 437 C PHE A 53 9.909 12.718 123.111 1.00 9.06 C ATOM 438 O PHE A 53 8.942 12.034 123.466 1.00 9.12 O ATOM 439 CB PHE A 53 12.042 11.661 122.242 1.00 8.73 C ATOM 440 CG PHE A 53 11.905 10.219 122.655 1.00 8.72 C ATOM 441 CD1 PHE A 53 11.279 9.303 121.814 1.00 8.78 C ATOM 442 CD2 PHE A 53 12.406 9.767 123.872 1.00 9.29 C ATOM 443 CE1 PHE A 53 11.185 7.960 122.149 1.00 9.08 C ATOM 444 CE2 PHE A 53 12.290 8.417 124.223 1.00 9.10 C ATOM 445 CZ PHE A 53 11.666 7.528 123.369 1.00 8.80 C ATOM 0 H PHE A 53 11.803 13.752 120.964 1.00 8.63 H new ATOM 0 HA PHE A 53 10.179 11.710 121.349 1.00 8.54 H new ATOM 0 HB2 PHE A 53 12.649 11.714 121.488 1.00 8.73 H new ATOM 0 HB3 PHE A 53 12.449 12.158 122.969 1.00 8.73 H new ATOM 0 HD1 PHE A 53 10.916 9.598 121.010 1.00 8.78 H new ATOM 0 HD2 PHE A 53 12.819 10.364 124.454 1.00 9.29 H new ATOM 0 HE1 PHE A 53 10.801 7.355 121.556 1.00 9.08 H new ATOM 0 HE2 PHE A 53 12.634 8.118 125.033 1.00 9.10 H new ATOM 0 HZ PHE A 53 11.570 6.637 123.616 1.00 8.80 H new ATOM 446 N ARG A 54 10.321 13.783 123.793 1.00 9.22 N ATOM 447 CA ARG A 54 9.584 14.278 124.960 1.00 10.04 C ATOM 448 C ARG A 54 8.107 14.547 124.624 1.00 9.51 C ATOM 449 O ARG A 54 7.176 14.112 125.357 1.00 8.79 O ATOM 450 CB ARG A 54 10.249 15.530 125.530 1.00 11.31 C ATOM 451 CG ARG A 54 9.559 16.091 126.781 1.00 13.11 C ATOM 452 CD ARG A 54 10.154 17.411 127.205 1.00 14.51 C ATOM 453 NE ARG A 54 9.801 18.494 126.279 1.00 16.32 N ATOM 454 CZ ARG A 54 8.608 19.074 126.200 1.00 17.47 C ATOM 455 NH1 ARG A 54 7.610 18.705 126.990 1.00 19.13 N ATOM 456 NH2 ARG A 54 8.402 20.030 125.314 1.00 19.68 N ATOM 0 H ARG A 54 11.026 14.236 123.598 1.00 9.22 H new ATOM 0 HA ARG A 54 9.607 13.584 125.637 1.00 10.04 H new ATOM 0 HB2 ARG A 54 11.172 15.324 125.746 1.00 11.31 H new ATOM 0 HB3 ARG A 54 10.264 16.217 124.845 1.00 11.31 H new ATOM 0 HG2 ARG A 54 8.612 16.205 126.604 1.00 13.11 H new ATOM 0 HG3 ARG A 54 9.637 15.453 127.507 1.00 13.11 H new ATOM 0 HD2 ARG A 54 9.843 17.634 128.096 1.00 14.51 H new ATOM 0 HD3 ARG A 54 11.119 17.329 127.254 1.00 14.51 H new ATOM 0 HE ARG A 54 10.414 18.775 125.746 1.00 16.32 H new ATOM 0 HH11 ARG A 54 7.728 18.079 127.568 1.00 19.13 H new ATOM 0 HH12 ARG A 54 6.845 19.092 126.925 1.00 19.13 H new ATOM 0 HH21 ARG A 54 9.039 20.275 124.790 1.00 19.68 H new ATOM 0 HH22 ARG A 54 7.631 20.408 125.260 1.00 19.68 H new ATOM 457 N LEU A 55 7.883 15.269 123.516 1.00 9.01 N ATOM 458 CA LEU A 55 6.525 15.584 123.056 1.00 8.71 C ATOM 459 C LEU A 55 5.749 14.338 122.674 1.00 9.13 C ATOM 460 O LEU A 55 4.559 14.206 122.987 1.00 9.03 O ATOM 461 CB LEU A 55 6.561 16.574 121.884 1.00 8.80 C ATOM 462 CG LEU A 55 7.059 18.000 122.179 1.00 8.83 C ATOM 463 CD1 LEU A 55 7.411 18.736 120.887 1.00 9.08 C ATOM 464 CD2 LEU A 55 6.028 18.801 122.952 1.00 9.40 C ATOM 0 H LEU A 55 8.508 15.586 123.017 1.00 9.01 H new ATOM 0 HA LEU A 55 6.062 15.999 123.801 1.00 8.71 H new ATOM 0 HB2 LEU A 55 7.124 16.197 121.190 1.00 8.80 H new ATOM 0 HB3 LEU A 55 5.665 16.639 121.518 1.00 8.80 H new ATOM 0 HG LEU A 55 7.857 17.914 122.724 1.00 8.83 H new ATOM 0 HD11 LEU A 55 7.722 19.630 121.098 1.00 9.08 H new ATOM 0 HD12 LEU A 55 8.111 18.253 120.420 1.00 9.08 H new ATOM 0 HD13 LEU A 55 6.625 18.792 120.322 1.00 9.08 H new ATOM 0 HD21 LEU A 55 6.371 19.692 123.122 1.00 9.40 H new ATOM 0 HD22 LEU A 55 5.211 18.863 122.433 1.00 9.40 H new ATOM 0 HD23 LEU A 55 5.842 18.361 123.796 1.00 9.40 H new ATOM 465 N ALA A 56 6.409 13.392 122.007 1.00 9.05 N ATOM 466 CA ALA A 56 5.743 12.144 121.607 1.00 10.25 C ATOM 467 C ALA A 56 5.258 11.346 122.817 1.00 11.14 C ATOM 468 O ALA A 56 4.295 10.600 122.707 1.00 13.22 O ATOM 469 CB ALA A 56 6.684 11.305 120.762 1.00 10.07 C ATOM 0 H ALA A 56 7.236 13.449 121.776 1.00 9.05 H new ATOM 0 HA ALA A 56 4.961 12.378 121.083 1.00 10.25 H new ATOM 0 HB1 ALA A 56 6.239 10.483 120.501 1.00 10.07 H new ATOM 0 HB2 ALA A 56 6.936 11.802 119.968 1.00 10.07 H new ATOM 0 HB3 ALA A 56 7.479 11.093 121.276 1.00 10.07 H new ATOM 470 N ASN A 57 5.913 11.508 123.959 1.00 12.11 N ATOM 471 CA ASN A 57 5.592 10.731 125.164 1.00 13.45 C ATOM 472 C ASN A 57 4.753 11.456 126.202 1.00 14.75 C ATOM 473 O ASN A 57 4.504 10.903 127.309 1.00 15.62 O ATOM 474 CB ASN A 57 6.897 10.227 125.762 1.00 14.18 C ATOM 475 CG ASN A 57 7.635 9.312 124.812 1.00 14.04 C ATOM 476 OD1 ASN A 57 7.018 8.555 124.074 1.00 15.82 O ATOM 477 ND2 ASN A 57 8.966 9.361 124.844 1.00 14.21 N ATOM 0 H ASN A 57 6.556 12.069 124.064 1.00 12.11 H new ATOM 0 HA ASN A 57 5.022 9.997 124.885 1.00 13.45 H new ATOM 0 HB2 ASN A 57 7.462 10.982 125.988 1.00 14.18 H new ATOM 0 HB3 ASN A 57 6.712 9.754 126.588 1.00 14.18 H new ATOM 0 HD21 ASN A 57 9.428 8.847 124.332 1.00 14.21 H new ATOM 0 HD22 ASN A 57 9.364 9.907 125.377 1.00 14.21 H new ATOM 478 N GLN A 58 4.305 12.665 125.864 1.00 15.73 N ATOM 479 CA GLN A 58 3.325 13.424 126.684 1.00 16.88 C ATOM 480 C GLN A 58 1.941 12.755 126.585 1.00 16.01 C ATOM 481 O GLN A 58 1.612 12.140 125.578 1.00 14.55 O ATOM 482 CB GLN A 58 3.180 14.878 126.205 1.00 18.02 C ATOM 483 CG GLN A 58 4.368 15.827 126.377 1.00 19.78 C ATOM 484 CD GLN A 58 4.619 16.241 127.814 1.00 22.51 C ATOM 485 OE1 GLN A 58 4.907 15.406 128.679 1.00 25.81 O ATOM 486 NE2 GLN A 58 4.528 17.535 128.077 1.00 25.69 N ATOM 0 H GLN A 58 4.555 13.078 125.153 1.00 15.73 H new ATOM 0 HA GLN A 58 3.653 13.423 127.597 1.00 16.88 H new ATOM 0 HB2 GLN A 58 2.954 14.856 125.262 1.00 18.02 H new ATOM 0 HB3 GLN A 58 2.422 15.267 126.669 1.00 18.02 H new ATOM 0 HG2 GLN A 58 5.166 15.399 126.029 1.00 19.78 H new ATOM 0 HG3 GLN A 58 4.216 16.622 125.842 1.00 19.78 H new ATOM 0 HE21 GLN A 58 4.325 18.088 127.450 1.00 25.69 H new ATOM 0 HE22 GLN A 58 4.672 17.823 128.875 1.00 25.69 H new ATOM 487 N PRO A 59 1.110 12.920 127.622 1.00 16.77 N ATOM 488 CA PRO A 59 -0.236 12.335 127.665 1.00 17.52 C ATOM 489 C PRO A 59 -1.279 13.214 126.981 1.00 16.77 C ATOM 490 O PRO A 59 -2.140 13.831 127.659 1.00 18.75 O ATOM 491 CB PRO A 59 -0.508 12.281 129.166 1.00 17.93 C ATOM 492 CG PRO A 59 0.107 13.538 129.654 1.00 18.16 C ATOM 493 CD PRO A 59 1.415 13.625 128.872 1.00 17.93 C ATOM 0 HA PRO A 59 -0.286 11.482 127.206 1.00 17.52 H new ATOM 0 HB2 PRO A 59 -1.458 12.246 129.359 1.00 17.93 H new ATOM 0 HB3 PRO A 59 -0.106 11.500 129.577 1.00 17.93 H new ATOM 0 HG2 PRO A 59 -0.463 14.304 129.482 1.00 18.16 H new ATOM 0 HG3 PRO A 59 0.264 13.510 130.611 1.00 18.16 H new ATOM 0 HD2 PRO A 59 1.674 14.546 128.710 1.00 17.93 H new ATOM 0 HD3 PRO A 59 2.147 13.205 129.351 1.00 17.93 H new ATOM 494 N TRP A 60 -1.226 13.275 125.660 1.00 14.44 N ATOM 495 CA TRP A 60 -2.162 14.071 124.871 1.00 14.07 C ATOM 496 C TRP A 60 -3.610 13.573 125.029 1.00 14.22 C ATOM 497 O TRP A 60 -3.840 12.378 125.101 1.00 14.28 O ATOM 498 CB TRP A 60 -1.774 14.020 123.387 1.00 14.00 C ATOM 499 CG TRP A 60 -0.373 14.494 123.131 1.00 13.91 C ATOM 500 CD1 TRP A 60 0.747 13.714 123.006 1.00 14.47 C ATOM 501 CD2 TRP A 60 0.061 15.843 122.995 1.00 14.53 C ATOM 502 NE1 TRP A 60 1.844 14.499 122.783 1.00 13.85 N ATOM 503 CE2 TRP A 60 1.454 15.811 122.780 1.00 14.00 C ATOM 504 CE3 TRP A 60 -0.588 17.079 123.029 1.00 14.45 C ATOM 505 CZ2 TRP A 60 2.208 16.967 122.611 1.00 14.57 C ATOM 506 CZ3 TRP A 60 0.157 18.229 122.821 1.00 15.62 C ATOM 507 CH2 TRP A 60 1.550 18.159 122.611 1.00 15.20 C ATOM 0 H TRP A 60 -0.643 12.854 125.189 1.00 14.44 H new ATOM 0 HA TRP A 60 -2.115 14.983 125.199 1.00 14.07 H new ATOM 0 HB2 TRP A 60 -1.866 13.110 123.065 1.00 14.00 H new ATOM 0 HB3 TRP A 60 -2.393 14.566 122.877 1.00 14.00 H new ATOM 0 HD1 TRP A 60 0.759 12.786 123.064 1.00 14.47 H new ATOM 0 HE1 TRP A 60 2.647 14.215 122.664 1.00 13.85 H new ATOM 0 HE3 TRP A 60 -1.503 17.130 123.188 1.00 14.45 H new ATOM 0 HZ2 TRP A 60 3.131 16.927 122.502 1.00 14.57 H new ATOM 0 HZ3 TRP A 60 -0.267 19.057 122.820 1.00 15.62 H new ATOM 0 HH2 TRP A 60 2.029 18.943 122.470 1.00 15.20 H new ATOM 508 N ASP A 61 -4.583 14.487 125.096 1.00 15.12 N ATOM 509 CA ASP A 61 -5.987 14.066 125.259 1.00 15.85 C ATOM 510 C ASP A 61 -6.659 13.853 123.919 1.00 14.79 C ATOM 511 O ASP A 61 -7.784 13.345 123.879 1.00 12.94 O ATOM 512 CB ASP A 61 -6.810 15.068 126.066 1.00 18.88 C ATOM 513 CG ASP A 61 -6.406 15.128 127.539 1.00 22.58 C ATOM 514 OD1 ASP A 61 -5.925 14.116 128.115 1.00 25.04 O ATOM 515 OD2 ASP A 61 -6.572 16.222 128.118 1.00 28.40 O ATOM 0 H ASP A 61 -4.460 15.337 125.051 1.00 15.12 H new ATOM 0 HA ASP A 61 -5.955 13.229 125.747 1.00 15.85 H new ATOM 0 HB2 ASP A 61 -6.712 15.949 125.673 1.00 18.88 H new ATOM 0 HB3 ASP A 61 -7.749 14.832 126.003 1.00 18.88 H new ATOM 516 N ASP A 62 -5.971 14.196 122.826 1.00 13.59 N ATOM 517 CA ASP A 62 -6.405 13.819 121.465 1.00 13.65 C ATOM 518 C ASP A 62 -5.286 12.965 120.795 1.00 12.15 C ATOM 519 O ASP A 62 -4.201 12.829 121.360 1.00 11.37 O ATOM 520 CB ASP A 62 -6.697 15.105 120.693 1.00 14.75 C ATOM 521 CG ASP A 62 -7.510 14.885 119.434 1.00 16.64 C ATOM 522 OD1 ASP A 62 -7.720 15.895 118.725 1.00 18.51 O ATOM 523 OD2 ASP A 62 -7.946 13.744 119.145 1.00 17.37 O ATOM 0 H ASP A 62 -5.242 14.652 122.847 1.00 13.59 H new ATOM 0 HA ASP A 62 -7.211 13.280 121.479 1.00 13.65 H new ATOM 0 HB2 ASP A 62 -7.173 15.720 121.273 1.00 14.75 H new ATOM 0 HB3 ASP A 62 -5.857 15.529 120.457 1.00 14.75 H new ATOM 524 N ILE A 63 -5.572 12.368 119.635 1.00 11.33 N ATOM 525 CA ILE A 63 -4.566 11.576 118.913 1.00 11.57 C ATOM 526 C ILE A 63 -3.362 12.491 118.668 1.00 11.57 C ATOM 527 O ILE A 63 -3.531 13.605 118.150 1.00 11.97 O ATOM 528 CB ILE A 63 -5.074 11.022 117.581 1.00 11.79 C ATOM 529 CG1 ILE A 63 -6.249 10.031 117.789 1.00 12.40 C ATOM 530 CG2 ILE A 63 -3.945 10.335 116.826 1.00 11.97 C ATOM 531 CD1 ILE A 63 -7.071 9.823 116.535 1.00 13.23 C ATOM 0 H ILE A 63 -6.339 12.408 119.249 1.00 11.33 H new ATOM 0 HA ILE A 63 -4.336 10.803 119.452 1.00 11.57 H new ATOM 0 HB ILE A 63 -5.399 11.771 117.057 1.00 11.79 H new ATOM 0 HG12 ILE A 63 -5.897 9.177 118.085 1.00 12.40 H new ATOM 0 HG13 ILE A 63 -6.824 10.362 118.496 1.00 12.40 H new ATOM 0 HG21 ILE A 63 -4.282 9.989 115.985 1.00 11.97 H new ATOM 0 HG22 ILE A 63 -3.236 10.974 116.652 1.00 11.97 H new ATOM 0 HG23 ILE A 63 -3.597 9.604 117.360 1.00 11.97 H new ATOM 0 HD11 ILE A 63 -7.789 9.198 116.719 1.00 13.23 H new ATOM 0 HD12 ILE A 63 -7.446 10.671 116.249 1.00 13.23 H new ATOM 0 HD13 ILE A 63 -6.505 9.467 115.832 1.00 13.23 H new ATOM 532 N PRO A 64 -2.156 12.039 119.044 1.00 12.30 N ATOM 533 CA PRO A 64 -1.001 12.894 118.774 1.00 12.25 C ATOM 534 C PRO A 64 -0.805 13.222 117.278 1.00 11.63 C ATOM 535 O PRO A 64 -1.126 12.420 116.388 1.00 12.13 O ATOM 536 CB PRO A 64 0.174 12.086 119.341 1.00 12.76 C ATOM 537 CG PRO A 64 -0.430 11.115 120.307 1.00 12.96 C ATOM 538 CD PRO A 64 -1.780 10.794 119.735 1.00 12.60 C ATOM 0 HA PRO A 64 -1.101 13.770 119.178 1.00 12.25 H new ATOM 0 HB2 PRO A 64 0.652 11.623 118.635 1.00 12.76 H new ATOM 0 HB3 PRO A 64 0.814 12.665 119.784 1.00 12.76 H new ATOM 0 HG2 PRO A 64 0.115 10.317 120.391 1.00 12.96 H new ATOM 0 HG3 PRO A 64 -0.506 11.502 121.193 1.00 12.96 H new ATOM 0 HD2 PRO A 64 -1.741 10.042 119.123 1.00 12.60 H new ATOM 0 HD3 PRO A 64 -2.417 10.562 120.429 1.00 12.60 H new ATOM 539 N SER A 65 -0.237 14.391 117.011 1.00 10.95 N ATOM 540 CA SER A 65 0.088 14.799 115.656 1.00 10.45 C ATOM 541 C SER A 65 0.966 13.740 115.004 1.00 9.52 C ATOM 542 O SER A 65 1.797 13.148 115.658 1.00 9.00 O ATOM 543 CB SER A 65 0.852 16.115 115.675 1.00 11.23 C ATOM 544 OG SER A 65 1.204 16.530 114.358 1.00 11.78 O ATOM 0 H SER A 65 -0.030 14.969 117.613 1.00 10.95 H new ATOM 0 HA SER A 65 -0.737 14.907 115.157 1.00 10.45 H new ATOM 0 HB2 SER A 65 0.310 16.800 116.098 1.00 11.23 H new ATOM 0 HB3 SER A 65 1.655 16.017 116.211 1.00 11.23 H new ATOM 0 HG SER A 65 1.498 17.316 114.381 1.00 11.78 H new ATOM 545 N GLY A 66 0.761 13.512 113.721 1.00 9.38 N ATOM 546 CA GLY A 66 1.620 12.601 112.932 1.00 9.09 C ATOM 547 C GLY A 66 3.113 12.862 113.003 1.00 8.60 C ATOM 548 O GLY A 66 3.912 11.914 112.981 1.00 8.30 O ATOM 0 H GLY A 66 0.125 13.873 113.269 1.00 9.38 H new ATOM 0 HA2 GLY A 66 1.455 11.692 113.229 1.00 9.09 H new ATOM 0 HA3 GLY A 66 1.345 12.651 112.003 1.00 9.09 H new ATOM 549 N VAL A 67 3.515 14.134 113.114 1.00 8.42 N ATOM 550 CA VAL A 67 4.949 14.431 113.235 1.00 8.30 C ATOM 551 C VAL A 67 5.568 13.778 114.454 1.00 8.04 C ATOM 552 O VAL A 67 6.775 13.592 114.493 1.00 7.69 O ATOM 553 CB VAL A 67 5.279 15.955 113.199 1.00 8.89 C ATOM 554 CG1 VAL A 67 4.851 16.559 111.864 1.00 9.16 C ATOM 555 CG2 VAL A 67 4.647 16.708 114.372 1.00 9.05 C ATOM 0 H VAL A 67 2.994 14.818 113.121 1.00 8.42 H new ATOM 0 HA VAL A 67 5.352 14.041 112.443 1.00 8.30 H new ATOM 0 HB VAL A 67 6.240 16.050 113.289 1.00 8.89 H new ATOM 0 HG11 VAL A 67 5.062 17.506 111.855 1.00 9.16 H new ATOM 0 HG12 VAL A 67 5.323 16.116 111.142 1.00 9.16 H new ATOM 0 HG13 VAL A 67 3.896 16.439 111.746 1.00 9.16 H new ATOM 0 HG21 VAL A 67 4.875 17.649 114.313 1.00 9.05 H new ATOM 0 HG22 VAL A 67 3.683 16.607 114.340 1.00 9.05 H new ATOM 0 HG23 VAL A 67 4.982 16.346 115.207 1.00 9.05 H new ATOM 556 N LEU A 68 4.749 13.476 115.474 1.00 7.75 N ATOM 557 CA LEU A 68 5.243 12.833 116.693 1.00 8.20 C ATOM 558 C LEU A 68 5.336 11.319 116.616 1.00 9.08 C ATOM 559 O LEU A 68 5.794 10.675 117.572 1.00 9.59 O ATOM 560 CB LEU A 68 4.363 13.226 117.898 1.00 8.02 C ATOM 561 CG LEU A 68 4.321 14.710 118.195 1.00 7.81 C ATOM 562 CD1 LEU A 68 3.507 14.908 119.462 1.00 7.55 C ATOM 563 CD2 LEU A 68 5.713 15.333 118.392 1.00 7.99 C ATOM 0 H LEU A 68 3.904 13.637 115.475 1.00 7.75 H new ATOM 0 HA LEU A 68 6.150 13.158 116.803 1.00 8.20 H new ATOM 0 HB2 LEU A 68 3.458 12.915 117.737 1.00 8.02 H new ATOM 0 HB3 LEU A 68 4.687 12.760 118.685 1.00 8.02 H new ATOM 0 HG LEU A 68 3.924 15.154 117.429 1.00 7.81 H new ATOM 0 HD11 LEU A 68 3.465 15.853 119.675 1.00 7.55 H new ATOM 0 HD12 LEU A 68 2.609 14.567 119.327 1.00 7.55 H new ATOM 0 HD13 LEU A 68 3.927 14.430 120.195 1.00 7.55 H new ATOM 0 HD21 LEU A 68 5.620 16.280 118.578 1.00 7.99 H new ATOM 0 HD22 LEU A 68 6.159 14.900 119.136 1.00 7.99 H new ATOM 0 HD23 LEU A 68 6.239 15.212 117.586 1.00 7.99 H new ATOM 564 N SER A 69 4.943 10.744 115.492 1.00 9.50 N ATOM 565 CA SER A 69 4.972 9.285 115.364 1.00 10.18 C ATOM 566 C SER A 69 6.387 8.753 115.167 1.00 9.71 C ATOM 567 O SER A 69 7.318 9.488 114.826 1.00 9.06 O ATOM 568 CB SER A 69 4.069 8.805 114.271 1.00 10.91 C ATOM 569 OG SER A 69 4.510 9.218 113.009 1.00 11.81 O ATOM 0 H SER A 69 4.659 11.166 114.799 1.00 9.50 H new ATOM 0 HA SER A 69 4.640 8.930 116.204 1.00 10.18 H new ATOM 0 HB2 SER A 69 4.020 7.837 114.295 1.00 10.91 H new ATOM 0 HB3 SER A 69 3.171 9.138 114.424 1.00 10.91 H new ATOM 0 HG SER A 69 4.375 10.042 112.921 1.00 11.81 H new ATOM 570 N GLU A 70 6.523 7.445 115.377 1.00 9.49 N ATOM 571 CA GLU A 70 7.844 6.815 115.303 1.00 9.71 C ATOM 572 C GLU A 70 8.333 6.752 113.865 1.00 9.53 C ATOM 573 O GLU A 70 9.537 6.698 113.626 1.00 10.26 O ATOM 574 CB GLU A 70 7.790 5.393 115.846 1.00 10.05 C ATOM 575 CG GLU A 70 7.623 5.316 117.351 1.00 10.87 C ATOM 576 CD GLU A 70 6.928 4.043 117.804 1.00 11.66 C ATOM 577 OE1 GLU A 70 7.226 2.967 117.306 1.00 11.73 O ATOM 578 OE2 GLU A 70 6.008 4.130 118.636 1.00 13.39 O ATOM 0 H GLU A 70 5.875 6.910 115.561 1.00 9.49 H new ATOM 0 HA GLU A 70 8.451 7.353 115.835 1.00 9.71 H new ATOM 0 HB2 GLU A 70 7.055 4.923 115.423 1.00 10.05 H new ATOM 0 HB3 GLU A 70 8.604 4.929 115.596 1.00 10.05 H new ATOM 0 HG2 GLU A 70 8.495 5.370 117.772 1.00 10.87 H new ATOM 0 HG3 GLU A 70 7.113 6.083 117.655 1.00 10.87 H new ATOM 579 N ASP A 71 7.402 6.699 112.922 1.00 9.74 N ATOM 580 CA ASP A 71 7.728 6.385 111.527 1.00 10.02 C ATOM 581 C ASP A 71 7.545 7.541 110.506 1.00 9.26 C ATOM 582 O ASP A 71 8.220 7.542 109.479 1.00 8.67 O ATOM 583 CB ASP A 71 6.849 5.226 111.018 1.00 11.14 C ATOM 584 CG ASP A 71 7.070 3.918 111.747 1.00 12.41 C ATOM 585 OD1 ASP A 71 7.869 3.825 112.698 1.00 12.11 O ATOM 586 OD2 ASP A 71 6.385 2.952 111.348 1.00 14.31 O ATOM 0 H ASP A 71 6.566 6.842 113.066 1.00 9.74 H new ATOM 0 HA ASP A 71 8.673 6.171 111.565 1.00 10.02 H new ATOM 0 HB2 ASP A 71 5.916 5.479 111.102 1.00 11.14 H new ATOM 0 HB3 ASP A 71 7.022 5.092 110.073 1.00 11.14 H new ATOM 587 N LEU A 72 6.624 8.489 110.736 1.00 8.42 N ATOM 588 CA LEU A 72 6.233 9.417 109.658 1.00 8.21 C ATOM 589 C LEU A 72 7.407 10.235 109.103 1.00 7.34 C ATOM 590 O LEU A 72 7.650 10.255 107.878 1.00 6.80 O ATOM 591 CB LEU A 72 5.119 10.364 110.086 1.00 8.62 C ATOM 592 CG LEU A 72 4.482 11.212 108.976 1.00 9.25 C ATOM 593 CD1 LEU A 72 3.633 10.387 108.023 1.00 9.64 C ATOM 594 CD2 LEU A 72 3.673 12.354 109.580 1.00 9.41 C ATOM 0 H LEU A 72 6.223 8.611 111.487 1.00 8.42 H new ATOM 0 HA LEU A 72 5.907 8.843 108.948 1.00 8.21 H new ATOM 0 HB2 LEU A 72 4.420 9.840 110.508 1.00 8.62 H new ATOM 0 HB3 LEU A 72 5.472 10.963 110.762 1.00 8.62 H new ATOM 0 HG LEU A 72 5.206 11.583 108.448 1.00 9.25 H new ATOM 0 HD11 LEU A 72 3.254 10.966 107.343 1.00 9.64 H new ATOM 0 HD12 LEU A 72 4.185 9.711 107.600 1.00 9.64 H new ATOM 0 HD13 LEU A 72 2.917 9.957 108.517 1.00 9.64 H new ATOM 0 HD21 LEU A 72 3.276 12.881 108.869 1.00 9.41 H new ATOM 0 HD22 LEU A 72 2.971 11.991 110.143 1.00 9.41 H new ATOM 0 HD23 LEU A 72 4.256 12.917 110.113 1.00 9.41 H new ATOM 595 N LEU A 73 8.133 10.918 109.975 1.00 7.07 N ATOM 596 CA LEU A 73 9.270 11.726 109.507 1.00 6.79 C ATOM 597 C LEU A 73 10.472 10.861 109.115 1.00 6.82 C ATOM 598 O LEU A 73 11.273 11.273 108.286 1.00 6.47 O ATOM 599 CB LEU A 73 9.665 12.811 110.523 1.00 7.09 C ATOM 600 CG LEU A 73 8.611 13.893 110.816 1.00 7.35 C ATOM 601 CD1 LEU A 73 9.103 14.812 111.929 1.00 7.64 C ATOM 602 CD2 LEU A 73 8.291 14.690 109.581 1.00 7.57 C ATOM 0 H LEU A 73 7.996 10.934 110.824 1.00 7.07 H new ATOM 0 HA LEU A 73 8.971 12.180 108.704 1.00 6.79 H new ATOM 0 HB2 LEU A 73 9.894 12.375 111.359 1.00 7.09 H new ATOM 0 HB3 LEU A 73 10.469 13.249 110.202 1.00 7.09 H new ATOM 0 HG LEU A 73 7.796 13.453 111.105 1.00 7.35 H new ATOM 0 HD11 LEU A 73 8.434 15.491 112.108 1.00 7.64 H new ATOM 0 HD12 LEU A 73 9.259 14.292 112.733 1.00 7.64 H new ATOM 0 HD13 LEU A 73 9.930 15.238 111.655 1.00 7.64 H new ATOM 0 HD21 LEU A 73 7.626 15.363 109.793 1.00 7.57 H new ATOM 0 HD22 LEU A 73 9.096 15.123 109.257 1.00 7.57 H new ATOM 0 HD23 LEU A 73 7.944 14.099 108.895 1.00 7.57 H new ATOM 603 N PHE A 74 10.616 9.684 109.727 1.00 6.82 N ATOM 604 CA PHE A 74 11.598 8.699 109.256 1.00 6.90 C ATOM 605 C PHE A 74 11.380 8.366 107.773 1.00 7.24 C ATOM 606 O PHE A 74 12.320 8.352 106.971 1.00 6.95 O ATOM 607 CB PHE A 74 11.535 7.403 110.094 1.00 6.84 C ATOM 608 CG PHE A 74 12.510 6.329 109.630 1.00 6.89 C ATOM 609 CD1 PHE A 74 13.782 6.262 110.146 1.00 7.17 C ATOM 610 CD2 PHE A 74 12.129 5.395 108.665 1.00 7.01 C ATOM 611 CE1 PHE A 74 14.687 5.281 109.701 1.00 7.13 C ATOM 612 CE2 PHE A 74 13.027 4.434 108.201 1.00 7.23 C ATOM 613 CZ PHE A 74 14.304 4.384 108.732 1.00 7.04 C ATOM 0 H PHE A 74 10.159 9.436 110.412 1.00 6.82 H new ATOM 0 HA PHE A 74 12.477 9.096 109.362 1.00 6.90 H new ATOM 0 HB2 PHE A 74 11.719 7.617 111.022 1.00 6.84 H new ATOM 0 HB3 PHE A 74 10.633 7.048 110.059 1.00 6.84 H new ATOM 0 HD1 PHE A 74 14.047 6.872 110.796 1.00 7.17 H new ATOM 0 HD2 PHE A 74 11.263 5.414 108.326 1.00 7.01 H new ATOM 0 HE1 PHE A 74 15.543 5.239 110.062 1.00 7.13 H new ATOM 0 HE2 PHE A 74 12.770 3.832 107.540 1.00 7.23 H new ATOM 0 HZ PHE A 74 14.905 3.741 108.432 1.00 7.04 H new ATOM 614 N ASP A 75 10.123 8.113 107.417 1.00 7.47 N ATOM 615 CA ASP A 75 9.772 7.791 106.038 1.00 7.89 C ATOM 616 C ASP A 75 9.991 9.002 105.130 1.00 7.69 C ATOM 617 O ASP A 75 10.422 8.848 103.987 1.00 7.48 O ATOM 618 CB ASP A 75 8.319 7.301 105.939 1.00 8.82 C ATOM 619 CG ASP A 75 8.105 5.911 106.530 1.00 9.83 C ATOM 620 OD1 ASP A 75 9.057 5.140 106.787 1.00 10.34 O ATOM 621 OD2 ASP A 75 6.922 5.613 106.720 1.00 10.95 O ATOM 0 H ASP A 75 9.457 8.123 107.961 1.00 7.47 H new ATOM 0 HA ASP A 75 10.353 7.073 105.741 1.00 7.89 H new ATOM 0 HB2 ASP A 75 7.741 7.932 106.396 1.00 8.82 H new ATOM 0 HB3 ASP A 75 8.050 7.293 105.007 1.00 8.82 H new ATOM 622 N MET A 76 9.719 10.205 105.633 1.00 7.68 N ATOM 623 CA MET A 76 9.947 11.433 104.843 1.00 8.09 C ATOM 624 C MET A 76 11.432 11.598 104.505 1.00 7.36 C ATOM 625 O MET A 76 11.797 11.900 103.352 1.00 6.82 O ATOM 626 CB MET A 76 9.416 12.681 105.589 1.00 9.27 C ATOM 627 CG MET A 76 9.748 14.028 104.910 1.00 10.67 C ATOM 628 SD MET A 76 9.878 15.451 106.059 1.00 12.46 S ATOM 629 CE MET A 76 11.322 15.031 107.031 1.00 12.50 C ATOM 0 H MET A 76 9.404 10.339 106.422 1.00 7.68 H new ATOM 0 HA MET A 76 9.454 11.346 104.012 1.00 8.09 H new ATOM 0 HB2 MET A 76 8.453 12.605 105.676 1.00 9.27 H new ATOM 0 HB3 MET A 76 9.783 12.686 106.487 1.00 9.27 H new ATOM 0 HG2 MET A 76 10.586 13.937 104.431 1.00 10.67 H new ATOM 0 HG3 MET A 76 9.064 14.222 104.250 1.00 10.67 H new ATOM 0 HE1 MET A 76 11.757 15.844 107.333 1.00 12.50 H new ATOM 0 HE2 MET A 76 11.053 14.504 107.800 1.00 12.50 H new ATOM 0 HE3 MET A 76 11.940 14.517 106.488 1.00 12.50 H new ATOM 630 N ILE A 77 12.299 11.354 105.496 1.00 6.75 N ATOM 631 CA ILE A 77 13.749 11.424 105.292 1.00 6.66 C ATOM 632 C ILE A 77 14.200 10.402 104.227 1.00 6.57 C ATOM 633 O ILE A 77 15.019 10.701 103.345 1.00 6.18 O ATOM 634 CB ILE A 77 14.491 11.245 106.643 1.00 6.76 C ATOM 635 CG1 ILE A 77 14.234 12.449 107.563 1.00 6.77 C ATOM 636 CG2 ILE A 77 15.980 11.022 106.407 1.00 6.86 C ATOM 637 CD1 ILE A 77 14.547 12.175 109.038 1.00 6.82 C ATOM 0 H ILE A 77 12.064 11.146 106.297 1.00 6.75 H new ATOM 0 HA ILE A 77 13.982 12.302 104.952 1.00 6.66 H new ATOM 0 HB ILE A 77 14.144 10.457 107.090 1.00 6.76 H new ATOM 0 HG12 ILE A 77 14.771 13.198 107.260 1.00 6.77 H new ATOM 0 HG13 ILE A 77 13.305 12.715 107.482 1.00 6.77 H new ATOM 0 HG21 ILE A 77 16.430 10.912 107.259 1.00 6.86 H new ATOM 0 HG22 ILE A 77 16.107 10.225 105.870 1.00 6.86 H new ATOM 0 HG23 ILE A 77 16.352 11.787 105.942 1.00 6.86 H new ATOM 0 HD11 ILE A 77 14.364 12.971 109.561 1.00 6.82 H new ATOM 0 HD12 ILE A 77 13.993 11.445 109.356 1.00 6.82 H new ATOM 0 HD13 ILE A 77 15.482 11.935 109.131 1.00 6.82 H new ATOM 638 N GLY A 78 13.656 9.197 104.310 1.00 6.57 N ATOM 639 CA GLY A 78 13.980 8.148 103.339 1.00 6.75 C ATOM 640 C GLY A 78 13.587 8.564 101.936 1.00 6.71 C ATOM 641 O GLY A 78 14.366 8.380 100.999 1.00 6.90 O ATOM 0 H GLY A 78 13.096 8.961 104.919 1.00 6.57 H new ATOM 0 HA2 GLY A 78 14.931 7.958 103.369 1.00 6.75 H new ATOM 0 HA3 GLY A 78 13.519 7.329 103.578 1.00 6.75 H new ATOM 642 N ASP A 79 12.384 9.131 101.801 1.00 6.64 N ATOM 643 CA ASP A 79 11.865 9.557 100.498 1.00 6.55 C ATOM 644 C ASP A 79 12.772 10.677 99.956 1.00 6.12 C ATOM 645 O ASP A 79 13.146 10.694 98.768 1.00 5.86 O ATOM 646 CB ASP A 79 10.415 10.061 100.657 1.00 7.18 C ATOM 647 CG ASP A 79 9.385 8.952 100.838 1.00 7.83 C ATOM 648 OD1 ASP A 79 9.691 7.743 100.689 1.00 8.16 O ATOM 649 OD2 ASP A 79 8.211 9.323 101.176 1.00 8.72 O ATOM 0 H ASP A 79 11.849 9.278 102.458 1.00 6.64 H new ATOM 0 HA ASP A 79 11.862 8.814 99.875 1.00 6.55 H new ATOM 0 HB2 ASP A 79 10.372 10.656 101.422 1.00 7.18 H new ATOM 0 HB3 ASP A 79 10.178 10.585 99.876 1.00 7.18 H new ATOM 650 N HIS A 80 13.161 11.596 100.833 1.00 5.52 N ATOM 651 CA HIS A 80 14.110 12.649 100.459 1.00 5.34 C ATOM 652 C HIS A 80 15.433 12.101 99.932 1.00 5.46 C ATOM 653 O HIS A 80 15.945 12.550 98.905 1.00 5.22 O ATOM 654 CB HIS A 80 14.386 13.566 101.665 1.00 5.26 C ATOM 655 CG HIS A 80 15.496 14.543 101.432 1.00 5.12 C ATOM 656 ND1 HIS A 80 16.830 14.215 101.592 1.00 5.09 N ATOM 657 CD2 HIS A 80 15.474 15.834 101.027 1.00 5.10 C ATOM 658 CE1 HIS A 80 17.577 15.252 101.262 1.00 5.15 C ATOM 659 NE2 HIS A 80 16.781 16.250 100.927 1.00 5.16 N ATOM 0 H HIS A 80 12.890 11.631 101.649 1.00 5.52 H new ATOM 0 HA HIS A 80 13.695 13.150 99.739 1.00 5.34 H new ATOM 0 HB2 HIS A 80 13.576 14.054 101.883 1.00 5.26 H new ATOM 0 HB3 HIS A 80 14.604 13.018 102.435 1.00 5.26 H new ATOM 0 HD1 HIS A 80 17.126 13.455 101.864 1.00 5.09 H new ATOM 0 HD2 HIS A 80 14.717 16.344 100.850 1.00 5.10 H new ATOM 0 HE1 HIS A 80 18.507 15.275 101.265 1.00 5.15 H new ATOM 660 N ASN A 81 16.012 11.170 100.673 1.00 5.75 N ATOM 661 CA ASN A 81 17.344 10.633 100.340 1.00 6.09 C ATOM 662 C ASN A 81 17.311 9.839 99.042 1.00 6.52 C ATOM 663 O ASN A 81 18.235 9.906 98.256 1.00 6.64 O ATOM 664 CB ASN A 81 17.878 9.786 101.483 1.00 5.98 C ATOM 665 CG ASN A 81 18.217 10.606 102.717 1.00 6.03 C ATOM 666 OD1 ASN A 81 18.222 11.836 102.697 1.00 6.23 O ATOM 667 ND2 ASN A 81 18.559 9.920 103.784 1.00 6.23 N ATOM 0 H ASN A 81 15.657 10.828 101.378 1.00 5.75 H new ATOM 0 HA ASN A 81 17.946 11.383 100.209 1.00 6.09 H new ATOM 0 HB2 ASN A 81 17.219 9.114 101.717 1.00 5.98 H new ATOM 0 HB3 ASN A 81 18.671 9.313 101.186 1.00 5.98 H new ATOM 0 HD21 ASN A 81 18.797 10.331 104.501 1.00 6.23 H new ATOM 0 HD22 ASN A 81 18.545 9.060 103.765 1.00 6.23 H new ATOM 668 N GLN A 82 16.232 9.101 98.811 1.00 7.58 N ATOM 669 CA GLN A 82 16.063 8.412 97.517 1.00 8.50 C ATOM 670 C GLN A 82 15.922 9.414 96.375 1.00 8.11 C ATOM 671 O GLN A 82 16.538 9.247 95.296 1.00 8.15 O ATOM 672 CB GLN A 82 14.880 7.435 97.531 1.00 9.75 C ATOM 673 CG GLN A 82 14.712 6.637 96.238 1.00 11.62 C ATOM 674 CD GLN A 82 15.950 5.802 95.924 1.00 13.20 C ATOM 675 OE1 GLN A 82 16.440 5.065 96.789 1.00 16.40 O ATOM 676 NE2 GLN A 82 16.478 5.924 94.698 1.00 14.36 N ATOM 0 H GLN A 82 15.592 8.982 99.373 1.00 7.58 H new ATOM 0 HA GLN A 82 16.867 7.889 97.369 1.00 8.50 H new ATOM 0 HB2 GLN A 82 14.993 6.816 98.269 1.00 9.75 H new ATOM 0 HB3 GLN A 82 14.065 7.932 97.701 1.00 9.75 H new ATOM 0 HG2 GLN A 82 13.940 6.055 96.315 1.00 11.62 H new ATOM 0 HG3 GLN A 82 14.537 7.245 95.503 1.00 11.62 H new ATOM 0 HE21 GLN A 82 16.111 6.446 94.122 1.00 14.36 H new ATOM 0 HE22 GLN A 82 17.184 5.480 94.488 1.00 14.36 H new ATOM 677 N LEU A 83 15.127 10.461 96.597 1.00 7.42 N ATOM 678 CA LEU A 83 15.011 11.547 95.594 1.00 7.16 C ATOM 679 C LEU A 83 16.343 12.213 95.317 1.00 7.25 C ATOM 680 O LEU A 83 16.664 12.486 94.145 1.00 6.88 O ATOM 681 CB LEU A 83 13.994 12.610 96.019 1.00 7.14 C ATOM 682 CG LEU A 83 13.793 13.820 95.097 1.00 7.08 C ATOM 683 CD1 LEU A 83 13.297 13.365 93.739 1.00 7.24 C ATOM 684 CD2 LEU A 83 12.845 14.859 95.719 1.00 7.29 C ATOM 0 H LEU A 83 14.651 10.570 97.305 1.00 7.42 H new ATOM 0 HA LEU A 83 14.701 11.123 94.779 1.00 7.16 H new ATOM 0 HB2 LEU A 83 13.135 12.173 96.128 1.00 7.14 H new ATOM 0 HB3 LEU A 83 14.257 12.941 96.892 1.00 7.14 H new ATOM 0 HG LEU A 83 14.652 14.256 94.982 1.00 7.08 H new ATOM 0 HD11 LEU A 83 13.173 14.137 93.164 1.00 7.24 H new ATOM 0 HD12 LEU A 83 13.948 12.767 93.340 1.00 7.24 H new ATOM 0 HD13 LEU A 83 12.452 12.900 93.842 1.00 7.24 H new ATOM 0 HD21 LEU A 83 12.741 15.608 95.111 1.00 7.29 H new ATOM 0 HD22 LEU A 83 11.980 14.452 95.881 1.00 7.29 H new ATOM 0 HD23 LEU A 83 13.215 15.174 96.558 1.00 7.29 H new ATOM 685 N ALA A 84 17.122 12.484 96.361 1.00 7.15 N ATOM 686 CA ALA A 84 18.461 13.069 96.160 1.00 7.54 C ATOM 687 C ALA A 84 19.337 12.252 95.196 1.00 7.78 C ATOM 688 O ALA A 84 20.031 12.797 94.314 1.00 8.07 O ATOM 689 CB ALA A 84 19.171 13.214 97.503 1.00 7.65 C ATOM 0 H ALA A 84 16.906 12.343 97.181 1.00 7.15 H new ATOM 0 HA ALA A 84 18.328 13.939 95.753 1.00 7.54 H new ATOM 0 HB1 ALA A 84 20.050 13.599 97.364 1.00 7.65 H new ATOM 0 HB2 ALA A 84 18.652 13.794 98.082 1.00 7.65 H new ATOM 0 HB3 ALA A 84 19.262 12.342 97.917 1.00 7.65 H new ATOM 690 N ALA A 85 19.322 10.949 95.403 1.00 8.08 N ATOM 691 CA ALA A 85 20.109 10.015 94.578 1.00 8.54 C ATOM 692 C ALA A 85 19.598 10.006 93.122 1.00 8.64 C ATOM 693 O ALA A 85 20.410 10.000 92.189 1.00 9.09 O ATOM 694 CB ALA A 85 20.041 8.616 95.157 1.00 8.52 C ATOM 0 H ALA A 85 18.860 10.569 96.021 1.00 8.08 H new ATOM 0 HA ALA A 85 21.032 10.314 94.580 1.00 8.54 H new ATOM 0 HB1 ALA A 85 20.562 8.012 94.606 1.00 8.52 H new ATOM 0 HB2 ALA A 85 20.399 8.621 96.058 1.00 8.52 H new ATOM 0 HB3 ALA A 85 19.118 8.319 95.178 1.00 8.52 H new ATOM 695 N ASP A 86 18.275 10.023 92.955 1.00 8.88 N ATOM 696 CA ASP A 86 17.651 10.004 91.612 1.00 9.23 C ATOM 697 C ASP A 86 17.955 11.309 90.862 1.00 8.81 C ATOM 698 O ASP A 86 18.224 11.294 89.652 1.00 8.08 O ATOM 699 CB ASP A 86 16.148 9.753 91.700 1.00 9.80 C ATOM 700 CG ASP A 86 15.804 8.324 92.113 1.00 10.91 C ATOM 701 OD1 ASP A 86 16.643 7.415 91.935 1.00 12.77 O ATOM 702 OD2 ASP A 86 14.678 8.089 92.598 1.00 11.00 O ATOM 0 H ASP A 86 17.712 10.046 93.605 1.00 8.88 H new ATOM 0 HA ASP A 86 18.036 9.268 91.110 1.00 9.23 H new ATOM 0 HB2 ASP A 86 15.759 10.371 92.338 1.00 9.80 H new ATOM 0 HB3 ASP A 86 15.743 9.942 90.839 1.00 9.80 H new ATOM 703 N ILE A 87 17.963 12.432 91.581 1.00 8.60 N ATOM 704 CA ILE A 87 18.307 13.726 90.976 1.00 8.51 C ATOM 705 C ILE A 87 19.793 13.783 90.577 1.00 9.03 C ATOM 706 O ILE A 87 20.140 14.277 89.494 1.00 9.01 O ATOM 707 CB ILE A 87 17.965 14.857 91.982 1.00 8.84 C ATOM 708 CG1 ILE A 87 16.445 14.972 92.165 1.00 9.18 C ATOM 709 CG2 ILE A 87 18.608 16.165 91.600 1.00 9.30 C ATOM 710 CD1 ILE A 87 15.639 15.455 90.980 1.00 9.26 C ATOM 0 H ILE A 87 17.773 12.469 92.419 1.00 8.60 H new ATOM 0 HA ILE A 87 17.789 13.842 90.164 1.00 8.51 H new ATOM 0 HB ILE A 87 18.343 14.621 92.844 1.00 8.84 H new ATOM 0 HG12 ILE A 87 16.107 14.100 92.423 1.00 9.18 H new ATOM 0 HG13 ILE A 87 16.277 15.573 92.908 1.00 9.18 H new ATOM 0 HG21 ILE A 87 18.371 16.844 92.251 1.00 9.30 H new ATOM 0 HG22 ILE A 87 19.572 16.058 91.580 1.00 9.30 H new ATOM 0 HG23 ILE A 87 18.295 16.435 90.723 1.00 9.30 H new ATOM 0 HD11 ILE A 87 14.699 15.485 91.218 1.00 9.26 H new ATOM 0 HD12 ILE A 87 15.936 16.343 90.726 1.00 9.26 H new ATOM 0 HD13 ILE A 87 15.764 14.847 90.234 1.00 9.26 H new ATOM 711 N ALA A 88 20.661 13.275 91.453 1.00 9.37 N ATOM 712 CA ALA A 88 22.075 13.178 91.165 1.00 9.80 C ATOM 713 C ALA A 88 22.331 12.321 89.932 1.00 9.76 C ATOM 714 O ALA A 88 23.197 12.657 89.134 1.00 10.87 O ATOM 715 CB ALA A 88 22.856 12.644 92.368 1.00 10.00 C ATOM 0 H ALA A 88 20.438 12.979 92.229 1.00 9.37 H new ATOM 0 HA ALA A 88 22.393 14.075 90.978 1.00 9.80 H new ATOM 0 HB1 ALA A 88 23.798 12.591 92.144 1.00 10.00 H new ATOM 0 HB2 ALA A 88 22.737 13.242 93.123 1.00 10.00 H new ATOM 0 HB3 ALA A 88 22.529 11.761 92.600 1.00 10.00 H new ATOM 716 N ASP A 89 21.596 11.227 89.771 1.00 10.61 N ATOM 717 CA ASP A 89 21.805 10.328 88.624 1.00 10.83 C ATOM 718 C ASP A 89 21.305 10.961 87.328 1.00 9.79 C ATOM 719 O ASP A 89 21.924 10.800 86.264 1.00 8.87 O ATOM 720 CB ASP A 89 21.116 8.983 88.847 1.00 12.17 C ATOM 721 CG ASP A 89 21.831 8.096 89.858 1.00 14.50 C ATOM 722 OD1 ASP A 89 23.014 8.353 90.235 1.00 18.22 O ATOM 723 OD2 ASP A 89 21.213 7.099 90.235 1.00 16.00 O ATOM 0 H ASP A 89 20.971 10.982 90.309 1.00 10.61 H new ATOM 0 HA ASP A 89 22.760 10.178 88.545 1.00 10.83 H new ATOM 0 HB2 ASP A 89 20.208 9.139 89.149 1.00 12.17 H new ATOM 0 HB3 ASP A 89 21.056 8.514 88.000 1.00 12.17 H new ATOM 724 N LEU A 90 20.197 11.694 87.414 1.00 9.12 N ATOM 725 CA LEU A 90 19.609 12.328 86.227 1.00 9.06 C ATOM 726 C LEU A 90 20.417 13.509 85.685 1.00 8.72 C ATOM 727 O LEU A 90 20.492 13.730 84.477 1.00 8.73 O ATOM 728 CB LEU A 90 18.180 12.773 86.537 1.00 9.49 C ATOM 729 CG LEU A 90 17.343 13.348 85.381 1.00 9.73 C ATOM 730 CD1 LEU A 90 17.248 12.334 84.248 1.00 9.60 C ATOM 731 CD2 LEU A 90 15.974 13.790 85.891 1.00 10.08 C ATOM 0 H LEU A 90 19.769 11.838 88.146 1.00 9.12 H new ATOM 0 HA LEU A 90 19.616 11.656 85.528 1.00 9.06 H new ATOM 0 HB2 LEU A 90 17.703 12.011 86.901 1.00 9.49 H new ATOM 0 HB3 LEU A 90 18.221 13.443 87.237 1.00 9.49 H new ATOM 0 HG LEU A 90 17.780 14.136 85.022 1.00 9.73 H new ATOM 0 HD11 LEU A 90 16.719 12.705 83.525 1.00 9.60 H new ATOM 0 HD12 LEU A 90 18.138 12.127 83.923 1.00 9.60 H new ATOM 0 HD13 LEU A 90 16.826 11.523 84.573 1.00 9.60 H new ATOM 0 HD21 LEU A 90 15.455 14.150 85.155 1.00 10.08 H new ATOM 0 HD22 LEU A 90 15.509 13.029 86.271 1.00 10.08 H new ATOM 0 HD23 LEU A 90 16.087 14.472 86.571 1.00 10.08 H new ATOM 732 N ALA A 91 21.006 14.291 86.573 1.00 8.32 N ATOM 733 CA ALA A 91 21.675 15.542 86.177 1.00 7.90 C ATOM 734 C ALA A 91 22.658 15.390 84.971 1.00 8.02 C ATOM 735 O ALA A 91 22.515 16.095 83.979 1.00 7.27 O ATOM 736 CB ALA A 91 22.332 16.182 87.393 1.00 8.38 C ATOM 0 H ALA A 91 21.035 14.124 87.416 1.00 8.32 H new ATOM 0 HA ALA A 91 20.988 16.139 85.842 1.00 7.90 H new ATOM 0 HB1 ALA A 91 22.771 17.005 87.128 1.00 8.38 H new ATOM 0 HB2 ALA A 91 21.656 16.377 88.061 1.00 8.38 H new ATOM 0 HB3 ALA A 91 22.988 15.572 87.766 1.00 8.38 H new ATOM 737 N PRO A 92 23.616 14.444 85.039 1.00 7.94 N ATOM 738 CA PRO A 92 24.556 14.323 83.908 1.00 8.03 C ATOM 739 C PRO A 92 23.923 13.778 82.621 1.00 8.07 C ATOM 740 O PRO A 92 24.375 14.114 81.506 1.00 8.11 O ATOM 741 CB PRO A 92 25.607 13.341 84.432 1.00 8.42 C ATOM 742 CG PRO A 92 24.938 12.599 85.532 1.00 8.63 C ATOM 743 CD PRO A 92 24.002 13.585 86.169 1.00 8.44 C ATOM 0 HA PRO A 92 24.901 15.192 83.651 1.00 8.03 H new ATOM 0 HB2 PRO A 92 25.902 12.738 83.732 1.00 8.42 H new ATOM 0 HB3 PRO A 92 26.394 13.809 84.753 1.00 8.42 H new ATOM 0 HG2 PRO A 92 24.456 11.829 85.191 1.00 8.63 H new ATOM 0 HG3 PRO A 92 25.585 12.267 86.174 1.00 8.63 H new ATOM 0 HD2 PRO A 92 23.234 13.147 86.567 1.00 8.44 H new ATOM 0 HD3 PRO A 92 24.437 14.091 86.874 1.00 8.44 H new ATOM 744 N ILE A 93 22.862 12.990 82.777 1.00 7.70 N ATOM 745 CA ILE A 93 22.127 12.448 81.620 1.00 8.18 C ATOM 746 C ILE A 93 21.440 13.588 80.893 1.00 7.73 C ATOM 747 O ILE A 93 21.494 13.677 79.667 1.00 7.80 O ATOM 748 CB ILE A 93 21.160 11.318 82.049 1.00 8.73 C ATOM 749 CG1 ILE A 93 21.950 10.139 82.610 1.00 9.37 C ATOM 750 CG2 ILE A 93 20.268 10.846 80.893 1.00 8.85 C ATOM 751 CD1 ILE A 93 21.074 9.053 83.181 1.00 10.23 C ATOM 0 H ILE A 93 22.547 12.754 83.541 1.00 7.70 H new ATOM 0 HA ILE A 93 22.745 12.033 80.998 1.00 8.18 H new ATOM 0 HB ILE A 93 20.579 11.681 82.736 1.00 8.73 H new ATOM 0 HG12 ILE A 93 22.503 9.764 81.907 1.00 9.37 H new ATOM 0 HG13 ILE A 93 22.550 10.459 83.302 1.00 9.37 H new ATOM 0 HG21 ILE A 93 19.680 10.140 81.205 1.00 8.85 H new ATOM 0 HG22 ILE A 93 19.736 11.590 80.570 1.00 8.85 H new ATOM 0 HG23 ILE A 93 20.823 10.509 80.172 1.00 8.85 H new ATOM 0 HD11 ILE A 93 21.630 8.334 83.521 1.00 10.23 H new ATOM 0 HD12 ILE A 93 20.538 9.416 83.903 1.00 10.23 H new ATOM 0 HD13 ILE A 93 20.490 8.710 82.487 1.00 10.23 H new ATOM 752 N MET A 94 20.816 14.502 81.625 1.00 7.52 N ATOM 753 CA MET A 94 20.212 15.667 80.976 1.00 7.47 C ATOM 754 C MET A 94 21.245 16.601 80.341 1.00 7.69 C ATOM 755 O MET A 94 21.018 17.137 79.252 1.00 7.49 O ATOM 756 CB MET A 94 19.296 16.426 81.941 1.00 7.53 C ATOM 757 CG MET A 94 18.135 15.605 82.445 1.00 7.58 C ATOM 758 SD MET A 94 16.851 16.591 83.243 1.00 7.73 S ATOM 759 CE MET A 94 16.047 17.244 81.787 1.00 7.66 C ATOM 0 H MET A 94 20.730 14.472 82.480 1.00 7.52 H new ATOM 0 HA MET A 94 19.671 15.324 80.248 1.00 7.47 H new ATOM 0 HB2 MET A 94 19.819 16.731 82.699 1.00 7.53 H new ATOM 0 HB3 MET A 94 18.954 17.217 81.495 1.00 7.53 H new ATOM 0 HG2 MET A 94 17.745 15.119 81.702 1.00 7.58 H new ATOM 0 HG3 MET A 94 18.464 14.944 83.075 1.00 7.58 H new ATOM 0 HE1 MET A 94 15.937 18.203 81.881 1.00 7.66 H new ATOM 0 HE2 MET A 94 16.590 17.056 81.006 1.00 7.66 H new ATOM 0 HE3 MET A 94 15.177 16.828 81.683 1.00 7.66 H new ATOM 760 N ALA A 95 22.389 16.790 80.998 1.00 8.16 N ATOM 761 CA ALA A 95 23.440 17.614 80.429 1.00 8.75 C ATOM 762 C ALA A 95 23.881 17.080 79.056 1.00 9.03 C ATOM 763 O ALA A 95 24.097 17.863 78.095 1.00 9.86 O ATOM 764 CB ALA A 95 24.621 17.670 81.370 1.00 9.00 C ATOM 0 H ALA A 95 22.571 16.451 81.767 1.00 8.16 H new ATOM 0 HA ALA A 95 23.089 18.510 80.305 1.00 8.75 H new ATOM 0 HB1 ALA A 95 25.318 18.222 80.982 1.00 9.00 H new ATOM 0 HB2 ALA A 95 24.342 18.050 82.218 1.00 9.00 H new ATOM 0 HB3 ALA A 95 24.962 16.774 81.515 1.00 9.00 H new ATOM 765 N LYS A 96 23.985 15.762 78.956 1.00 9.84 N ATOM 766 CA LYS A 96 24.383 15.082 77.716 1.00 10.57 C ATOM 767 C LYS A 96 23.410 15.356 76.565 1.00 9.80 C ATOM 768 O LYS A 96 23.829 15.352 75.406 1.00 9.12 O ATOM 769 CB LYS A 96 24.515 13.555 77.984 1.00 12.51 C ATOM 770 CG LYS A 96 24.660 12.670 76.773 1.00 15.34 C ATOM 771 CD LYS A 96 24.736 11.166 77.080 1.00 17.84 C ATOM 772 CE LYS A 96 24.380 10.373 75.804 1.00 19.35 C ATOM 773 NZ LYS A 96 24.246 8.916 76.075 1.00 23.08 N ATOM 0 H LYS A 96 23.826 15.226 79.609 1.00 9.84 H new ATOM 0 HA LYS A 96 25.242 15.437 77.439 1.00 10.57 H new ATOM 0 HB2 LYS A 96 25.284 13.413 78.558 1.00 12.51 H new ATOM 0 HB3 LYS A 96 23.733 13.265 78.480 1.00 12.51 H new ATOM 0 HG2 LYS A 96 23.909 12.829 76.180 1.00 15.34 H new ATOM 0 HG3 LYS A 96 25.461 12.930 76.292 1.00 15.34 H new ATOM 0 HD2 LYS A 96 25.627 10.931 77.383 1.00 17.84 H new ATOM 0 HD3 LYS A 96 24.123 10.939 77.797 1.00 17.84 H new ATOM 0 HE2 LYS A 96 23.549 10.711 75.435 1.00 19.35 H new ATOM 0 HE3 LYS A 96 25.066 10.515 75.133 1.00 19.35 H new ATOM 0 HZ1 LYS A 96 24.041 8.491 75.320 1.00 23.08 H new ATOM 0 HZ2 LYS A 96 25.015 8.601 76.393 1.00 23.08 H new ATOM 0 HZ3 LYS A 96 23.601 8.783 76.674 1.00 23.08 H new ATOM 774 N HIS A 97 22.135 15.616 76.862 1.00 9.07 N ATOM 775 CA HIS A 97 21.107 15.830 75.840 1.00 9.12 C ATOM 776 C HIS A 97 20.934 17.291 75.448 1.00 10.25 C ATOM 777 O HIS A 97 20.093 17.607 74.620 1.00 8.98 O ATOM 778 CB HIS A 97 19.751 15.257 76.318 1.00 8.87 C ATOM 779 CG HIS A 97 19.691 13.759 76.275 1.00 9.12 C ATOM 780 ND1 HIS A 97 20.168 12.964 77.293 1.00 8.77 N ATOM 781 CD2 HIS A 97 19.234 12.912 75.316 1.00 9.27 C ATOM 782 CE1 HIS A 97 20.005 11.692 76.966 1.00 9.50 C ATOM 783 NE2 HIS A 97 19.441 11.631 75.771 1.00 9.05 N ATOM 0 H HIS A 97 21.840 15.674 77.668 1.00 9.07 H new ATOM 0 HA HIS A 97 21.412 15.361 75.048 1.00 9.12 H new ATOM 0 HB2 HIS A 97 19.583 15.555 77.226 1.00 8.87 H new ATOM 0 HB3 HIS A 97 19.041 15.619 75.765 1.00 8.87 H new ATOM 0 HD1 HIS A 97 20.517 13.249 78.026 1.00 8.77 H new ATOM 0 HD2 HIS A 97 18.852 13.154 74.503 1.00 9.27 H new ATOM 0 HE1 HIS A 97 20.247 10.962 77.489 1.00 9.50 H new ATOM 784 N MET A 98 21.758 18.178 76.014 1.00 12.35 N ATOM 785 CA MET A 98 21.765 19.572 75.605 1.00 15.10 C ATOM 786 C MET A 98 22.603 19.754 74.364 1.00 16.35 C ATOM 787 O MET A 98 22.241 20.616 73.558 1.00 19.22 O ATOM 788 CB MET A 98 22.284 20.484 76.710 1.00 16.25 C ATOM 789 CG MET A 98 21.315 20.519 77.879 1.00 17.73 C ATOM 790 SD MET A 98 21.841 21.542 79.242 1.00 24.11 S ATOM 791 CE MET A 98 23.572 21.142 79.378 1.00 25.14 C ATOM 792 OXT MET A 98 23.626 19.085 74.166 1.00 17.03 O ATOM 0 H MET A 98 22.319 17.986 76.637 1.00 12.35 H new ATOM 0 HA MET A 98 20.847 19.820 75.415 1.00 15.10 H new ATOM 0 HB2 MET A 98 23.151 20.172 77.012 1.00 16.25 H new ATOM 0 HB3 MET A 98 22.411 21.381 76.362 1.00 16.25 H new ATOM 0 HG2 MET A 98 20.455 20.838 77.563 1.00 17.73 H new ATOM 0 HG3 MET A 98 21.181 19.614 78.201 1.00 17.73 H new ATOM 0 HE1 MET A 98 23.866 21.282 80.292 1.00 25.14 H new ATOM 0 HE2 MET A 98 23.710 20.214 79.133 1.00 25.14 H new ATOM 0 HE3 MET A 98 24.084 21.712 78.783 1.00 25.14 H new TER 793 MET A 98 HETATM 794 CL CL A 101 9.851 29.491 100.792 1.00 8.75 CL HETATM 795 CL CL A 102 10.316 29.533 105.475 1.00 20.58 CL HETATM 796 CA CA A 103 -4.901 14.674 73.226 1.00 15.78 CA HETATM 797 O HOH A 201 18.639 12.406 116.770 1.00 2.78 O HETATM 798 O HOH A 202 7.659 11.348 112.786 1.00 5.84 O HETATM 799 O HOH A 203 18.257 13.651 104.887 1.00 6.90 O HETATM 800 O HOH A 204 12.022 9.094 96.615 1.00 7.58 O HETATM 801 O HOH A 205 14.986 24.431 107.783 1.00 7.31 O HETATM 802 O HOH A 206 8.798 27.790 102.468 1.00 9.27 O HETATM 803 O HOH A 207 6.134 19.560 94.137 1.00 11.06 O HETATM 804 O HOH A 208 16.485 22.733 104.398 1.00 9.17 O HETATM 805 O HOH A 209 12.818 9.518 93.897 1.00 10.85 O HETATM 806 O HOH A 210 21.980 14.399 95.328 1.00 12.97 O HETATM 807 O HOH A 211 13.705 19.701 118.169 1.00 13.92 O HETATM 808 O HOH A 212 6.125 2.014 109.015 1.00 10.79 O HETATM 809 O HOH A 213 23.162 16.526 72.809 1.00 14.95 O HETATM 810 O HOH A 214 27.066 14.795 80.987 1.00 19.12 O HETATM 811 O HOH A 215 18.242 16.398 120.281 1.00 10.51 O HETATM 812 O HOH A 216 4.612 24.904 90.254 1.00 18.40 O HETATM 813 O HOH A 217 17.341 9.164 88.147 1.00 11.68 O HETATM 814 O HOH A 218 25.360 14.059 89.656 1.00 16.83 O HETATM 815 O HOH A 219 3.488 13.245 85.356 1.00 13.69 O HETATM 816 O HOH A 220 0.024 16.328 119.487 1.00 13.71 O HETATM 817 O HOH A 221 11.135 23.594 87.372 1.00 14.00 O HETATM 818 O HOH A 222 15.004 7.277 106.662 1.00 17.93 O HETATM 819 O HOH A 223 5.053 23.257 83.578 1.00 18.35 O HETATM 820 O HOH A 224 18.106 6.941 103.403 1.00 21.45 O HETATM 821 O HOH A 225 10.601 30.663 98.807 1.00 19.43 O HETATM 822 O HOH A 226 -9.652 15.213 122.279 1.00 17.84 O HETATM 823 O HOH A 227 19.783 7.475 98.607 1.00 18.96 O HETATM 824 O HOH A 228 10.876 25.530 109.282 1.00 16.53 O HETATM 825 O HOH A 229 17.815 14.860 115.756 1.00 18.78 O HETATM 826 O HOH A 230 9.563 5.297 100.981 1.00 23.82 O HETATM 827 O HOH A 231 25.688 17.999 75.801 1.00 18.25 O HETATM 828 O HOH A 232 -1.198 16.033 83.213 1.00 25.87 O HETATM 829 O HOH A 233 6.972 11.344 99.699 1.00 15.57 O HETATM 830 O HOH A 234 13.726 13.104 125.187 1.00 20.29 O HETATM 831 O HOH A 235 22.273 15.972 108.875 1.00 23.35 O HETATM 832 O HOH A 236 23.965 9.214 85.645 1.00 14.22 O HETATM 833 O HOH A 237 -3.991 16.641 122.324 1.00 24.34 O HETATM 834 O HOH A 238 5.483 20.154 77.815 1.00 20.25 O HETATM 835 O HOH A 239 -2.112 9.888 124.307 1.00 30.60 O HETATM 836 O HOH A 240 6.719 4.475 99.926 1.00 33.10 O HETATM 837 O HOH A 241 8.668 2.960 108.531 1.00 22.50 O HETATM 838 O HOH A 242 12.493 8.375 64.224 1.00 28.61 O HETATM 839 O HOH A 243 -2.071 11.219 68.376 1.00 26.22 O HETATM 840 O HOH A 244 4.172 6.092 116.644 1.00 18.25 O HETATM 841 O HOH A 245 6.241 10.859 105.549 1.00 19.65 O HETATM 842 O HOH A 246 1.881 21.118 74.205 1.00 26.25 O HETATM 843 O HOH A 247 -8.720 17.489 123.387 1.00 26.87 O HETATM 844 O HOH A 248 2.809 4.356 69.315 1.00 28.87 O HETATM 845 O HOH A 249 8.693 7.537 68.295 1.00 19.26 O HETATM 846 O HOH A 250 7.811 8.758 118.781 1.00 23.51 O HETATM 847 O HOH A 251 18.605 8.623 85.755 1.00 18.26 O HETATM 848 O HOH A 252 1.670 18.292 127.446 1.00 35.88 O HETATM 849 O HOH A 253 10.794 5.935 102.994 1.00 17.91 O HETATM 850 O HOH A 254 11.091 4.528 105.004 1.00 17.18 O HETATM 851 O HOH A 255 19.524 11.489 106.347 1.00 26.54 O HETATM 852 O HOH A 256 23.014 8.756 93.008 1.00 30.56 O HETATM 853 O HOH A 257 -8.268 13.210 116.573 1.00 30.93 O HETATM 854 O HOH A 258 -2.887 15.910 119.894 1.00 22.33 O HETATM 855 O HOH A 259 7.574 7.696 121.443 1.00 18.82 O HETATM 856 O HOH A 260 27.563 15.462 78.267 1.00 25.13 O HETATM 857 O HOH A 261 13.199 22.967 122.631 1.00 16.62 O HETATM 858 O HOH A 262 16.342 14.124 128.317 1.00 35.25 O HETATM 859 O HOH A 263 11.734 21.738 118.445 1.00 33.56 O HETATM 860 O HOH A 264 7.466 7.489 97.561 1.00 25.82 O HETATM 861 O HOH A 265 -1.444 14.979 112.072 1.00 24.95 O HETATM 862 O HOH A 266 -1.003 9.238 126.781 1.00 32.39 O HETATM 863 O HOH A 267 -3.766 17.300 125.696 1.00 23.52 O HETATM 864 O HOH A 268 15.414 21.684 118.939 1.00 23.45 O HETATM 865 O HOH A 269 4.768 5.469 113.413 1.00 25.18 O HETATM 866 O HOH A 270 2.044 23.384 91.188 1.00 37.52 O HETATM 867 O HOH A 271 7.831 4.531 102.922 1.00 38.45 O HETATM 868 O HOH A 272 10.312 11.034 127.063 1.00 21.02 O HETATM 869 O HOH A 273 17.654 14.312 113.062 1.00 19.46 O HETATM 870 O HOH A 274 19.757 12.050 114.721 1.00 23.31 O HETATM 871 O HOH A 275 16.294 4.747 91.166 1.00 30.28 O HETATM 872 O HOH A 276 -4.024 16.641 73.897 1.00 13.53 O HETATM 873 O HOH A 277 -4.519 13.963 70.958 1.00 30.77 O HETATM 874 O HOH A 278 -3.136 13.323 73.789 1.00 26.27 O CONECT 796 872 873 874 CONECT 872 796 CONECT 873 796 CONECT 874 796 END