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| date | Thu, 16 May 2019 11:48:14 -0400 |
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HEADER VIRAL PROTEIN 20-APR-97 1AIK TITLE HIV GP41 CORE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: HIV-1 GP41 GLYCOPROTEIN; COMPND 3 CHAIN: N; COMPND 4 FRAGMENT: PROTEASE-RESISTANT CORE; COMPND 5 ENGINEERED: YES; COMPND 6 OTHER_DETAILS: N36 AND C34 ARE SYNTHETIC PEPTIDES; COMPND 7 MOL_ID: 2; COMPND 8 MOLECULE: HIV-1 GP41 GLYCOPROTEIN; COMPND 9 CHAIN: C; COMPND 10 FRAGMENT: PROTEASE-RESISTANT CORE; COMPND 11 ENGINEERED: YES; COMPND 12 OTHER_DETAILS: N36 AND C34 ARE SYNTHETIC PEPTIDES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HIV-1 M:B_HXB2R; SOURCE 3 ORGANISM_TAXID: 11706; SOURCE 4 STRAIN: HXB2; SOURCE 5 CELLULAR_LOCATION: VIRAL MEMBRANE; SOURCE 6 GENE: GP41; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_GENE: GP41; SOURCE 10 MOL_ID: 2; SOURCE 11 ORGANISM_SCIENTIFIC: HIV-1 M:B_HXB2R; SOURCE 12 ORGANISM_TAXID: 11706; SOURCE 13 STRAIN: HXB2; SOURCE 14 CELLULAR_LOCATION: VIRAL MEMBRANE; SOURCE 15 GENE: GP41; SOURCE 16 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 17 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 18 EXPRESSION_SYSTEM_GENE: GP41 KEYWDS HIV, GP41, ENVELOPE GLYCOPROTEIN, RETROVIRUS, VIRAL PROTEIN EXPDTA X-RAY DIFFRACTION AUTHOR D.C.CHAN,D.FASS,J.M.BERGER,P.S.KIM REVDAT 3 13-JUL-11 1AIK 1 VERSN REVDAT 2 24-FEB-09 1AIK 1 VERSN REVDAT 1 16-JUN-97 1AIK 0 JRNL AUTH D.C.CHAN,D.FASS,J.M.BERGER,P.S.KIM JRNL TITL CORE STRUCTURE OF GP41 FROM THE HIV ENVELOPE GLYCOPROTEIN. JRNL REF CELL(CAMBRIDGE,MASS.) V. 89 263 1997 JRNL REFN ISSN 0092-8674 JRNL PMID 9108481 JRNL DOI 10.1016/S0092-8674(00)80205-6 REMARK 2 REMARK 2 RESOLUTION. 2.00 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.851 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 12.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.000 REMARK 3 DATA CUTOFF HIGH (ABS(F)) : 100000000.000 REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 96.5 REMARK 3 NUMBER OF REFLECTIONS : 5683 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 SET) : 0.238 REMARK 3 FREE R VALUE : 0.266 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 7.120 REMARK 3 FREE R VALUE TEST SET COUNT : 371 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : NULL REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL REMARK 3 BIN R VALUE (WORKING SET) : NULL REMARK 3 BIN FREE R VALUE : NULL REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 594 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 43 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM SIGMAA (A) : NULL REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM C-V SIGMAA (A) : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.014 REMARK 3 BOND ANGLES (DEGREES) : 2.74 REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL REMARK 3 IMPROPER ANGLES (DEGREES) : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : NULL REMARK 3 TOPOLOGY FILE 1 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1AIK COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : MAR-97 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 6.0 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : ROTATING ANODE REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : RIGAKU RUH2R REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : MIRRORS REMARK 200 REMARK 200 DETECTOR TYPE : IMAGE PLATE REMARK 200 DETECTOR MANUFACTURER : RIGAKU RAXIS IIC REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 5287 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.000 REMARK 200 RESOLUTION RANGE LOW (A) : 20.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 1.500 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 96.5 REMARK 200 DATA REDUNDANCY : NULL REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : 0.05400 REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 18.4000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.00 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.07 REMARK 200 COMPLETENESS FOR SHELL (%) : 98.9 REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : 0.26300 REMARK 200 <I/SIGMA(I)> FOR SHELL : 5.400 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: NULL REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MAD REMARK 200 SOFTWARE USED: X-PLOR 3.851 REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: DATA AT NSLS USED MAD METHODS. DATA COLLECTED ON AN OSMIUM REMARK 200 -SOAK CRYSTAL AT WAVELENGTHS 1.1398, 1.1396, 1.1344, AND 1.1406 REMARK 200 ANGSTROMS. REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 46.00 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.32 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: A 10 MG/ML STOCK WAS DILUTED 1:1 IN A REMARK 280 SITTING DROP WITH 80 MM NH4CL, 20% PEG200, AND 50% ISOPROPANOL, REMARK 280 AND THEN ALLOWED TO EQUILIBRATE AGAINST 80 MM NH4CL, 20% PEG200, REMARK 280 AND 30% ISOPROPANOL., PH 6.0, VAPOR DIFFUSION - SITTING DROP REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 3 2 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -Y,X-Y,Z REMARK 290 3555 -X+Y,-X,Z REMARK 290 4555 Y,X,-Z REMARK 290 5555 X-Y,-Y,-Z REMARK 290 6555 -X,-X+Y,-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 4 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 4 0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 5 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 6 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 6 -0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: HEXAMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: HEXAMERIC REMARK 350 SOFTWARE USED: PISA,PQS REMARK 350 TOTAL BURIED SURFACE AREA: 12190 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 10400 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -98.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: N, C REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 BIOMT1 2 -0.500000 -0.866025 0.000000 49.50000 REMARK 350 BIOMT2 2 0.866025 -0.500000 0.000000 0.00000 REMARK 350 BIOMT3 2 0.000000 0.000000 1.000000 0.00000 REMARK 350 BIOMT1 3 -0.500000 0.866025 0.000000 24.75000 REMARK 350 BIOMT2 3 -0.866025 -0.500000 0.000000 42.86826 REMARK 350 BIOMT3 3 0.000000 0.000000 1.000000 0.00000 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 H GLU C 630 H1 HOH C 8 1.41 REMARK 500 H SER N 546 H1 HOH N 29 1.50 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 HIS N 564 NE2 HIS N 564 CD2 -0.082 REMARK 500 HIS C 643 NE2 HIS C 643 CD2 -0.085 REMARK 500 SER C 644 CB SER C 644 OG 0.083 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 TRP N 571 CD1 - CG - CD2 ANGL. DEV. = 5.8 DEGREES REMARK 500 TRP N 571 CE2 - CD2 - CG ANGL. DEV. = -5.8 DEGREES REMARK 500 TRP N 571 CG - CD2 - CE3 ANGL. DEV. = 6.0 DEGREES REMARK 500 ARG N 579 NE - CZ - NH2 ANGL. DEV. = 3.5 DEGREES REMARK 500 TRP C 628 CD1 - CG - CD2 ANGL. DEV. = 6.8 DEGREES REMARK 500 TRP C 628 CE2 - CD2 - CG ANGL. DEV. = -5.7 DEGREES REMARK 500 TRP C 631 CD1 - CG - CD2 ANGL. DEV. = 7.4 DEGREES REMARK 500 TRP C 631 CG - CD1 - NE1 ANGL. DEV. = -6.1 DEGREES REMARK 500 TRP C 631 CE2 - CD2 - CG ANGL. DEV. = -5.8 DEGREES REMARK 500 REMARK 500 REMARK: NULL DBREF 1AIK N 546 581 UNP P04578 ENV_HV1H2 544 579 DBREF 1AIK C 628 661 UNP P04578 ENV_HV1H2 623 656 SEQRES 1 N 37 ACE SER GLY ILE VAL GLN GLN GLN ASN ASN LEU LEU ARG SEQRES 2 N 37 ALA ILE GLU ALA GLN GLN HIS LEU LEU GLN LEU THR VAL SEQRES 3 N 37 TRP GLY ILE LYS GLN LEU GLN ALA ARG ILE LEU SEQRES 1 C 35 ACE TRP MET GLU TRP ASP ARG GLU ILE ASN ASN TYR THR SEQRES 2 C 35 SER LEU ILE HIS SER LEU ILE GLU GLU SER GLN ASN GLN SEQRES 3 C 35 GLN GLU LYS ASN GLU GLN GLU LEU LEU HET ACE N 545 3 HET ACE C 627 3 HETNAM ACE ACETYL GROUP FORMUL 1 ACE 2(C2 H4 O) FORMUL 3 HOH *43(H2 O) HELIX 1 1 GLY N 547 ALA N 578 1 32 HELIX 2 2 MET C 629 GLU C 659 1 31 LINK C ACE N 545 N SER N 546 1555 1555 1.33 LINK C ACE C 627 N TRP C 628 1555 1555 1.33 CRYST1 49.500 49.500 55.300 90.00 90.00 120.00 P 3 2 1 6 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 0.020202 0.011664 0.000000 0.00000 SCALE2 0.000000 0.023327 0.000000 0.00000 SCALE3 0.000000 0.000000 0.018083 0.00000 HETATM 1 C ACE N 545 19.211 14.270 -17.472 1.00 56.26 C HETATM 2 O ACE N 545 19.488 14.580 -16.305 1.00 56.37 O HETATM 3 CH3 ACE N 545 20.273 14.045 -18.531 1.00 56.01 C ATOM 4 N SER N 546 17.955 14.014 -17.827 1.00 56.49 N ATOM 5 CA SER N 546 16.876 14.392 -16.942 1.00 56.15 C ATOM 6 C SER N 546 16.909 13.631 -15.655 1.00 56.24 C ATOM 7 O SER N 546 16.736 14.255 -14.615 1.00 57.67 O ATOM 8 CB SER N 546 15.525 14.172 -17.546 1.00 56.05 C ATOM 9 OG SER N 546 15.498 12.815 -17.842 1.00 57.84 O ATOM 10 H SER N 546 17.816 13.501 -18.652 1.00 0.00 H ATOM 11 HG SER N 546 15.988 12.455 -18.582 1.00 0.00 H ATOM 12 N GLY N 547 17.181 12.316 -15.724 1.00 55.59 N ATOM 13 CA GLY N 547 17.202 11.414 -14.570 1.00 53.04 C ATOM 14 C GLY N 547 18.299 11.783 -13.596 1.00 51.70 C ATOM 15 O GLY N 547 18.147 11.667 -12.391 1.00 50.76 O ATOM 16 H GLY N 547 17.409 11.945 -16.618 1.00 0.00 H ATOM 17 N ILE N 548 19.399 12.280 -14.145 1.00 51.57 N ATOM 18 CA ILE N 548 20.551 12.815 -13.425 1.00 52.14 C ATOM 19 C ILE N 548 20.218 14.116 -12.696 1.00 51.31 C ATOM 20 O ILE N 548 20.543 14.273 -11.519 1.00 50.83 O ATOM 21 CB ILE N 548 21.693 13.043 -14.436 1.00 54.22 C ATOM 22 CG1 ILE N 548 22.120 11.712 -15.087 1.00 54.58 C ATOM 23 CG2 ILE N 548 22.861 13.705 -13.721 1.00 55.25 C ATOM 24 CD1 ILE N 548 23.126 11.909 -16.234 1.00 56.29 C ATOM 25 H ILE N 548 19.445 12.272 -15.118 1.00 0.00 H ATOM 26 N VAL N 549 19.590 15.054 -13.393 1.00 50.93 N ATOM 27 CA VAL N 549 19.093 16.291 -12.786 1.00 50.79 C ATOM 28 C VAL N 549 18.036 15.977 -11.726 1.00 50.36 C ATOM 29 O VAL N 549 17.992 16.598 -10.674 1.00 51.60 O ATOM 30 CB VAL N 549 18.451 17.196 -13.841 1.00 52.28 C ATOM 31 CG1 VAL N 549 17.814 18.437 -13.226 1.00 54.97 C ATOM 32 CG2 VAL N 549 19.539 17.650 -14.780 1.00 51.05 C ATOM 33 H VAL N 549 19.486 14.911 -14.360 1.00 0.00 H ATOM 34 N GLN N 550 17.187 15.030 -12.001 1.00 49.13 N ATOM 35 CA GLN N 550 16.176 14.508 -11.109 1.00 49.23 C ATOM 36 C GLN N 550 16.843 13.895 -9.861 1.00 48.50 C ATOM 37 O GLN N 550 16.520 14.236 -8.736 1.00 47.94 O ATOM 38 CB GLN N 550 15.452 13.398 -11.814 1.00 52.96 C ATOM 39 CG GLN N 550 13.929 13.475 -11.925 1.00 60.75 C ATOM 40 CD GLN N 550 13.343 13.742 -10.585 1.00 65.31 C ATOM 41 OE1 GLN N 550 13.048 14.884 -10.294 1.00 71.73 O ATOM 42 NE2 GLN N 550 13.111 12.750 -9.753 1.00 67.42 N ATOM 43 H GLN N 550 17.256 14.628 -12.913 1.00 0.00 H ATOM 44 HE21 GLN N 550 12.689 12.960 -8.892 1.00 0.00 H ATOM 45 HE22 GLN N 550 13.298 11.810 -10.020 1.00 0.00 H ATOM 46 N GLN N 551 17.847 13.009 -10.014 1.00 47.87 N ATOM 47 CA GLN N 551 18.607 12.368 -8.940 1.00 47.02 C ATOM 48 C GLN N 551 19.320 13.416 -8.092 1.00 45.81 C ATOM 49 O GLN N 551 19.330 13.334 -6.868 1.00 46.09 O ATOM 50 CB GLN N 551 19.605 11.378 -9.582 1.00 45.66 C ATOM 51 CG GLN N 551 20.600 10.535 -8.719 1.00 41.50 C ATOM 52 CD GLN N 551 19.994 9.589 -7.719 1.00 39.83 C ATOM 53 OE1 GLN N 551 18.955 9.872 -7.134 1.00 42.03 O ATOM 54 NE2 GLN N 551 20.573 8.430 -7.469 1.00 34.15 N ATOM 55 H GLN N 551 18.103 12.786 -10.928 1.00 0.00 H ATOM 56 HE21 GLN N 551 20.183 7.817 -6.808 1.00 0.00 H ATOM 57 HE22 GLN N 551 21.382 8.205 -7.988 1.00 0.00 H ATOM 58 N GLN N 552 19.874 14.445 -8.725 1.00 45.32 N ATOM 59 CA GLN N 552 20.538 15.562 -8.041 1.00 44.72 C ATOM 60 C GLN N 552 19.620 16.316 -7.096 1.00 43.57 C ATOM 61 O GLN N 552 19.987 16.732 -6.006 1.00 41.76 O ATOM 62 CB GLN N 552 21.115 16.542 -9.078 1.00 46.04 C ATOM 63 CG GLN N 552 22.500 16.015 -9.433 1.00 50.92 C ATOM 64 CD GLN N 552 23.257 16.787 -10.486 1.00 54.67 C ATOM 65 OE1 GLN N 552 22.658 17.525 -11.260 1.00 59.31 O ATOM 66 NE2 GLN N 552 24.575 16.670 -10.575 1.00 56.36 N ATOM 67 H GLN N 552 19.818 14.442 -9.707 1.00 0.00 H ATOM 68 HE21 GLN N 552 24.996 17.210 -11.277 1.00 0.00 H ATOM 69 HE22 GLN N 552 25.079 16.087 -9.993 1.00 0.00 H ATOM 70 N ASN N 553 18.383 16.452 -7.534 1.00 43.26 N ATOM 71 CA ASN N 553 17.350 17.053 -6.728 1.00 43.57 C ATOM 72 C ASN N 553 17.047 16.173 -5.554 1.00 42.82 C ATOM 73 O ASN N 553 16.914 16.649 -4.433 1.00 43.18 O ATOM 74 CB ASN N 553 16.050 17.238 -7.509 1.00 46.51 C ATOM 75 CG ASN N 553 15.095 18.168 -6.802 1.00 51.48 C ATOM 76 OD1 ASN N 553 15.256 18.608 -5.669 1.00 59.01 O ATOM 77 ND2 ASN N 553 14.006 18.540 -7.412 1.00 57.62 N ATOM 78 H ASN N 553 18.168 16.200 -8.470 1.00 0.00 H ATOM 79 HD21 ASN N 553 13.333 19.036 -6.902 1.00 0.00 H ATOM 80 HD22 ASN N 553 13.822 18.181 -8.313 1.00 0.00 H ATOM 81 N ASN N 554 17.005 14.883 -5.807 1.00 42.25 N ATOM 82 CA ASN N 554 16.731 13.930 -4.736 1.00 43.15 C ATOM 83 C ASN N 554 17.876 13.908 -3.715 1.00 42.63 C ATOM 84 O ASN N 554 17.628 13.893 -2.508 1.00 42.65 O ATOM 85 CB ASN N 554 16.534 12.538 -5.331 1.00 44.49 C ATOM 86 CG ASN N 554 15.340 12.520 -6.239 1.00 48.97 C ATOM 87 OD1 ASN N 554 14.277 13.033 -5.925 1.00 51.91 O ATOM 88 ND2 ASN N 554 15.485 12.022 -7.460 1.00 52.70 N ATOM 89 H ASN N 554 17.137 14.573 -6.736 1.00 0.00 H ATOM 90 HD21 ASN N 554 14.691 11.924 -8.059 1.00 0.00 H ATOM 91 HD22 ASN N 554 16.321 11.585 -7.671 1.00 0.00 H ATOM 92 N LEU N 555 19.125 14.034 -4.177 1.00 41.19 N ATOM 93 CA LEU N 555 20.270 14.065 -3.310 1.00 39.88 C ATOM 94 C LEU N 555 20.274 15.341 -2.498 1.00 40.16 C ATOM 95 O LEU N 555 20.383 15.280 -1.272 1.00 40.42 O ATOM 96 CB LEU N 555 21.556 13.984 -4.115 1.00 37.85 C ATOM 97 CG LEU N 555 21.762 12.724 -4.945 1.00 38.85 C ATOM 98 CD1 LEU N 555 23.106 12.783 -5.687 1.00 39.10 C ATOM 99 CD2 LEU N 555 21.643 11.526 -4.019 1.00 36.44 C ATOM 100 H LEU N 555 19.245 14.101 -5.145 1.00 0.00 H ATOM 101 N LEU N 556 20.097 16.504 -3.139 1.00 39.83 N ATOM 102 CA LEU N 556 20.056 17.800 -2.490 1.00 39.00 C ATOM 103 C LEU N 556 18.997 17.825 -1.428 1.00 40.28 C ATOM 104 O LEU N 556 19.251 18.290 -0.326 1.00 40.24 O ATOM 105 CB LEU N 556 19.769 18.896 -3.504 1.00 37.52 C ATOM 106 CG LEU N 556 19.826 20.327 -2.982 1.00 35.51 C ATOM 107 CD1 LEU N 556 21.227 20.634 -2.595 1.00 38.30 C ATOM 108 CD2 LEU N 556 19.383 21.304 -4.051 1.00 35.56 C ATOM 109 H LEU N 556 20.042 16.470 -4.118 1.00 0.00 H ATOM 110 N ARG N 557 17.823 17.292 -1.689 1.00 41.01 N ATOM 111 CA ARG N 557 16.776 17.288 -0.685 1.00 42.31 C ATOM 112 C ARG N 557 17.200 16.394 0.467 1.00 42.26 C ATOM 113 O ARG N 557 17.012 16.740 1.622 1.00 42.69 O ATOM 114 CB ARG N 557 15.457 16.809 -1.356 1.00 45.42 C ATOM 115 CG ARG N 557 14.746 17.951 -2.111 1.00 50.30 C ATOM 116 CD ARG N 557 13.344 17.553 -2.601 1.00 57.56 C ATOM 117 NE ARG N 557 13.280 16.625 -3.751 1.00 64.22 N ATOM 118 CZ ARG N 557 12.355 15.631 -3.918 1.00 63.91 C ATOM 119 NH1 ARG N 557 11.397 15.396 -3.011 1.00 64.47 N ATOM 120 NH2 ARG N 557 12.335 14.867 -5.036 1.00 59.98 N ATOM 121 H ARG N 557 17.638 16.953 -2.607 1.00 0.00 H ATOM 122 HE ARG N 557 13.950 16.746 -4.463 1.00 0.00 H ATOM 123 HH11 ARG N 557 11.350 15.933 -2.167 1.00 0.00 H ATOM 124 HH12 ARG N 557 10.752 14.634 -3.142 1.00 0.00 H ATOM 125 HH21 ARG N 557 12.994 15.016 -5.779 1.00 0.00 H ATOM 126 HH22 ARG N 557 11.659 14.126 -5.135 1.00 0.00 H ATOM 127 N ALA N 558 17.915 15.313 0.192 1.00 41.57 N ATOM 128 CA ALA N 558 18.387 14.409 1.226 1.00 41.10 C ATOM 129 C ALA N 558 19.392 15.061 2.144 1.00 40.54 C ATOM 130 O ALA N 558 19.295 14.930 3.360 1.00 39.05 O ATOM 131 CB ALA N 558 19.030 13.199 0.587 1.00 41.90 C ATOM 132 H ALA N 558 18.173 15.144 -0.746 1.00 0.00 H ATOM 133 N ILE N 559 20.294 15.861 1.569 1.00 41.09 N ATOM 134 CA ILE N 559 21.309 16.634 2.316 1.00 40.49 C ATOM 135 C ILE N 559 20.614 17.708 3.169 1.00 41.59 C ATOM 136 O ILE N 559 20.961 17.946 4.334 1.00 41.89 O ATOM 137 CB ILE N 559 22.333 17.310 1.315 1.00 37.40 C ATOM 138 CG1 ILE N 559 23.112 16.223 0.558 1.00 35.03 C ATOM 139 CG2 ILE N 559 23.294 18.213 2.061 1.00 36.22 C ATOM 140 CD1 ILE N 559 23.944 16.723 -0.634 1.00 29.22 C ATOM 141 H ILE N 559 20.262 15.968 0.586 1.00 0.00 H ATOM 142 N GLU N 560 19.595 18.377 2.634 1.00 41.05 N ATOM 143 CA GLU N 560 18.927 19.411 3.378 1.00 41.53 C ATOM 144 C GLU N 560 18.194 18.774 4.529 1.00 41.42 C ATOM 145 O GLU N 560 18.199 19.290 5.659 1.00 42.58 O ATOM 146 CB GLU N 560 17.950 20.139 2.504 1.00 42.94 C ATOM 147 CG GLU N 560 18.559 20.916 1.342 1.00 49.98 C ATOM 148 CD GLU N 560 17.569 21.635 0.403 1.00 56.47 C ATOM 149 OE1 GLU N 560 16.353 21.580 0.624 1.00 58.21 O ATOM 150 OE2 GLU N 560 18.018 22.257 -0.566 1.00 56.22 O ATOM 151 H GLU N 560 19.338 18.191 1.696 1.00 0.00 H ATOM 152 N ALA N 561 17.605 17.606 4.311 1.00 41.55 N ATOM 153 CA ALA N 561 16.886 16.905 5.362 1.00 41.77 C ATOM 154 C ALA N 561 17.880 16.505 6.441 1.00 42.70 C ATOM 155 O ALA N 561 17.661 16.726 7.641 1.00 42.40 O ATOM 156 CB ALA N 561 16.221 15.671 4.797 1.00 39.29 C ATOM 157 H ALA N 561 17.617 17.230 3.403 1.00 0.00 H ATOM 158 N GLN N 562 19.053 16.076 6.014 1.00 43.26 N ATOM 159 CA GLN N 562 20.042 15.666 6.986 1.00 43.97 C ATOM 160 C GLN N 562 20.607 16.819 7.771 1.00 43.53 C ATOM 161 O GLN N 562 20.989 16.658 8.934 1.00 43.63 O ATOM 162 CB GLN N 562 21.194 14.960 6.319 1.00 45.81 C ATOM 163 CG GLN N 562 20.703 13.620 5.857 1.00 48.45 C ATOM 164 CD GLN N 562 21.844 12.875 5.276 1.00 52.27 C ATOM 165 OE1 GLN N 562 22.693 13.426 4.578 1.00 54.50 O ATOM 166 NE2 GLN N 562 21.828 11.590 5.556 1.00 54.42 N ATOM 167 H GLN N 562 19.263 16.023 5.043 1.00 0.00 H ATOM 168 HE21 GLN N 562 22.558 11.067 5.175 1.00 0.00 H ATOM 169 HE22 GLN N 562 21.094 11.248 6.104 1.00 0.00 H ATOM 170 N GLN N 563 20.651 17.976 7.121 1.00 42.95 N ATOM 171 CA GLN N 563 21.100 19.166 7.761 1.00 43.75 C ATOM 172 C GLN N 563 20.156 19.484 8.886 1.00 44.90 C ATOM 173 O GLN N 563 20.607 19.846 9.965 1.00 45.57 O ATOM 174 CB GLN N 563 21.149 20.323 6.777 1.00 41.93 C ATOM 175 CG GLN N 563 21.818 21.547 7.400 1.00 41.15 C ATOM 176 CD GLN N 563 23.189 21.261 8.013 1.00 42.08 C ATOM 177 OE1 GLN N 563 23.917 20.363 7.583 1.00 48.51 O ATOM 178 NE2 GLN N 563 23.627 21.967 9.043 1.00 39.35 N ATOM 179 H GLN N 563 20.474 17.971 6.162 1.00 0.00 H ATOM 180 HE21 GLN N 563 24.526 21.732 9.369 1.00 0.00 H ATOM 181 HE22 GLN N 563 23.085 22.653 9.451 1.00 0.00 H ATOM 182 N HIS N 564 18.842 19.364 8.714 1.00 46.08 N ATOM 183 CA HIS N 564 17.909 19.582 9.830 1.00 47.34 C ATOM 184 C HIS N 564 18.133 18.647 10.985 1.00 46.35 C ATOM 185 O HIS N 564 18.167 19.105 12.118 1.00 45.28 O ATOM 186 CB HIS N 564 16.508 19.405 9.372 1.00 52.29 C ATOM 187 CG HIS N 564 16.122 20.497 8.389 1.00 58.12 C ATOM 188 ND1 HIS N 564 15.024 20.554 7.683 1.00 63.16 N ATOM 189 CD2 HIS N 564 16.858 21.617 8.051 1.00 61.99 C ATOM 190 CE1 HIS N 564 15.029 21.609 6.945 1.00 62.90 C ATOM 191 NE2 HIS N 564 16.140 22.240 7.177 1.00 62.40 N ATOM 192 H HIS N 564 18.535 19.251 7.783 1.00 0.00 H ATOM 193 HD1 HIS N 564 14.318 19.929 7.750 1.00 0.00 H ATOM 194 HE2 HIS N 564 16.408 23.027 6.657 1.00 0.00 H ATOM 195 N LEU N 565 18.352 17.382 10.651 1.00 46.30 N ATOM 196 CA LEU N 565 18.728 16.389 11.627 1.00 47.50 C ATOM 197 C LEU N 565 20.023 16.771 12.360 1.00 47.96 C ATOM 198 O LEU N 565 20.106 16.694 13.603 1.00 47.27 O ATOM 199 CB LEU N 565 18.955 15.028 10.980 1.00 48.98 C ATOM 200 CG LEU N 565 17.893 13.938 10.810 1.00 50.24 C ATOM 201 CD1 LEU N 565 18.612 12.580 10.876 1.00 49.28 C ATOM 202 CD2 LEU N 565 16.843 13.988 11.920 1.00 52.14 C ATOM 203 H LEU N 565 18.325 17.139 9.702 1.00 0.00 H ATOM 204 N LEU N 566 21.033 17.258 11.622 1.00 47.51 N ATOM 205 CA LEU N 566 22.278 17.718 12.229 1.00 48.90 C ATOM 206 C LEU N 566 22.041 18.835 13.232 1.00 48.39 C ATOM 207 O LEU N 566 22.563 18.779 14.346 1.00 47.61 O ATOM 208 CB LEU N 566 23.299 18.205 11.144 1.00 50.19 C ATOM 209 CG LEU N 566 24.223 17.163 10.521 1.00 50.83 C ATOM 210 CD1 LEU N 566 24.767 17.627 9.151 1.00 45.73 C ATOM 211 CD2 LEU N 566 25.295 16.848 11.579 1.00 50.85 C ATOM 212 H LEU N 566 20.921 17.339 10.656 1.00 0.00 H ATOM 213 N GLN N 567 21.182 19.797 12.902 1.00 48.03 N ATOM 214 CA GLN N 567 20.839 20.897 13.794 1.00 48.69 C ATOM 215 C GLN N 567 20.124 20.425 15.041 1.00 48.44 C ATOM 216 O GLN N 567 20.379 20.878 16.165 1.00 48.89 O ATOM 217 CB GLN N 567 19.940 21.927 13.071 1.00 49.47 C ATOM 218 CG GLN N 567 20.632 22.647 11.906 1.00 56.49 C ATOM 219 CD GLN N 567 21.964 23.290 12.278 1.00 63.24 C ATOM 220 OE1 GLN N 567 22.393 23.265 13.426 1.00 66.99 O ATOM 221 NE2 GLN N 567 22.723 23.924 11.394 1.00 68.66 N ATOM 222 H GLN N 567 20.769 19.768 12.006 1.00 0.00 H ATOM 223 HE21 GLN N 567 23.539 24.303 11.833 1.00 0.00 H ATOM 224 HE22 GLN N 567 22.514 24.033 10.471 1.00 0.00 H ATOM 225 N LEU N 568 19.313 19.365 14.871 1.00 48.05 N ATOM 226 CA LEU N 568 18.513 18.907 15.980 1.00 47.97 C ATOM 227 C LEU N 568 19.410 18.201 16.958 1.00 47.65 C ATOM 228 O LEU N 568 19.319 18.457 18.167 1.00 48.06 O ATOM 229 CB LEU N 568 17.399 18.019 15.472 1.00 47.11 C ATOM 230 CG LEU N 568 16.441 18.651 14.453 1.00 52.05 C ATOM 231 CD1 LEU N 568 15.376 17.669 14.033 1.00 49.38 C ATOM 232 CD2 LEU N 568 15.844 19.917 15.044 1.00 53.06 C ATOM 233 H LEU N 568 19.352 18.869 14.024 1.00 0.00 H ATOM 234 N THR N 569 20.343 17.385 16.474 1.00 47.68 N ATOM 235 CA THR N 569 21.300 16.706 17.345 1.00 46.82 C ATOM 236 C THR N 569 22.179 17.733 18.051 1.00 46.78 C ATOM 237 O THR N 569 22.428 17.562 19.238 1.00 46.53 O ATOM 238 CB THR N 569 22.196 15.706 16.513 1.00 48.47 C ATOM 239 OG1 THR N 569 22.896 16.453 15.512 1.00 50.39 O ATOM 240 CG2 THR N 569 21.367 14.574 15.887 1.00 45.02 C ATOM 241 H THR N 569 20.365 17.208 15.510 1.00 0.00 H ATOM 242 HG1 THR N 569 22.309 16.916 14.917 1.00 0.00 H ATOM 243 N VAL N 570 22.568 18.851 17.411 1.00 46.51 N ATOM 244 CA VAL N 570 23.388 19.879 18.056 1.00 46.07 C ATOM 245 C VAL N 570 22.584 20.543 19.173 1.00 46.10 C ATOM 246 O VAL N 570 23.109 20.791 20.268 1.00 46.19 O ATOM 247 CB VAL N 570 23.824 20.975 17.067 1.00 46.87 C ATOM 248 CG1 VAL N 570 24.628 22.078 17.767 1.00 43.56 C ATOM 249 CG2 VAL N 570 24.698 20.324 16.003 1.00 47.58 C ATOM 250 H VAL N 570 22.267 19.018 16.480 1.00 0.00 H ATOM 251 N TRP N 571 21.311 20.824 18.901 1.00 44.96 N ATOM 252 CA TRP N 571 20.448 21.354 19.916 1.00 45.54 C ATOM 253 C TRP N 571 20.408 20.357 21.079 1.00 45.70 C ATOM 254 O TRP N 571 20.466 20.796 22.237 1.00 46.48 O ATOM 255 CB TRP N 571 19.025 21.547 19.422 1.00 45.68 C ATOM 256 CG TRP N 571 18.046 21.979 20.538 1.00 47.31 C ATOM 257 CD1 TRP N 571 17.853 23.309 20.778 1.00 47.86 C ATOM 258 CD2 TRP N 571 17.291 21.171 21.401 1.00 48.92 C ATOM 259 NE1 TRP N 571 16.991 23.361 21.767 1.00 47.92 N ATOM 260 CE2 TRP N 571 16.630 22.132 22.175 1.00 47.99 C ATOM 261 CE3 TRP N 571 17.056 19.805 21.674 1.00 48.37 C ATOM 262 CZ2 TRP N 571 15.742 21.753 23.189 1.00 46.81 C ATOM 263 CZ3 TRP N 571 16.181 19.419 22.697 1.00 46.38 C ATOM 264 CH2 TRP N 571 15.524 20.395 23.451 1.00 47.44 C ATOM 265 H TRP N 571 20.993 20.625 17.998 1.00 0.00 H ATOM 266 HE1 TRP N 571 16.632 24.201 22.162 1.00 0.00 H ATOM 267 N GLY N 572 20.356 19.036 20.842 1.00 45.29 N ATOM 268 CA GLY N 572 20.270 18.034 21.892 1.00 44.49 C ATOM 269 C GLY N 572 21.532 18.044 22.719 1.00 44.03 C ATOM 270 O GLY N 572 21.491 18.102 23.948 1.00 43.66 O ATOM 271 H GLY N 572 20.483 18.736 19.917 1.00 0.00 H ATOM 272 N ILE N 573 22.671 18.122 22.031 1.00 44.11 N ATOM 273 CA ILE N 573 23.986 18.156 22.666 1.00 44.64 C ATOM 274 C ILE N 573 24.148 19.402 23.527 1.00 45.83 C ATOM 275 O ILE N 573 24.571 19.300 24.666 1.00 46.58 O ATOM 276 CB ILE N 573 25.125 18.159 21.622 1.00 44.82 C ATOM 277 CG1 ILE N 573 25.094 16.885 20.810 1.00 43.85 C ATOM 278 CG2 ILE N 573 26.482 18.303 22.325 1.00 44.82 C ATOM 279 CD1 ILE N 573 26.010 16.983 19.585 1.00 44.87 C ATOM 280 H ILE N 573 22.603 18.229 21.056 1.00 0.00 H ATOM 281 N LYS N 574 23.840 20.594 23.044 1.00 46.57 N ATOM 282 CA LYS N 574 24.001 21.819 23.817 1.00 47.39 C ATOM 283 C LYS N 574 23.075 21.810 25.027 1.00 47.64 C ATOM 284 O LYS N 574 23.456 22.221 26.103 1.00 47.42 O ATOM 285 CB LYS N 574 23.679 23.041 22.944 1.00 47.81 C ATOM 286 CG LYS N 574 24.626 23.233 21.776 1.00 47.81 C ATOM 287 CD LYS N 574 24.343 24.597 21.117 1.00 49.66 C ATOM 288 CE LYS N 574 25.235 24.786 19.879 1.00 57.06 C ATOM 289 NZ LYS N 574 25.047 26.026 19.167 1.00 51.95 N ATOM 290 H LYS N 574 23.447 20.634 22.137 1.00 0.00 H ATOM 291 HZ1 LYS N 574 24.056 26.097 18.850 1.00 0.00 H ATOM 292 HZ2 LYS N 574 25.302 26.787 19.816 1.00 0.00 H ATOM 293 HZ3 LYS N 574 25.671 26.035 18.326 1.00 0.00 H ATOM 294 N GLN N 575 21.863 21.301 24.898 1.00 47.76 N ATOM 295 CA GLN N 575 20.947 21.160 26.010 1.00 49.56 C ATOM 296 C GLN N 575 21.523 20.277 27.101 1.00 50.70 C ATOM 297 O GLN N 575 21.530 20.599 28.288 1.00 50.85 O ATOM 298 CB GLN N 575 19.690 20.480 25.617 1.00 51.27 C ATOM 299 CG GLN N 575 18.703 21.312 24.814 1.00 53.77 C ATOM 300 CD GLN N 575 18.143 22.472 25.591 1.00 56.45 C ATOM 301 OE1 GLN N 575 17.537 22.387 26.656 1.00 59.04 O ATOM 302 NE2 GLN N 575 18.305 23.636 25.024 1.00 57.29 N ATOM 303 H GLN N 575 21.606 20.942 24.016 1.00 0.00 H ATOM 304 HE21 GLN N 575 17.915 24.394 25.512 1.00 0.00 H ATOM 305 HE22 GLN N 575 18.755 23.713 24.154 1.00 0.00 H ATOM 306 N LEU N 576 22.054 19.126 26.704 1.00 52.27 N ATOM 307 CA LEU N 576 22.609 18.227 27.703 1.00 54.14 C ATOM 308 C LEU N 576 23.887 18.797 28.277 1.00 55.59 C ATOM 309 O LEU N 576 24.135 18.667 29.472 1.00 55.72 O ATOM 310 CB LEU N 576 22.892 16.841 27.117 1.00 51.84 C ATOM 311 CG LEU N 576 21.688 16.085 26.553 1.00 52.59 C ATOM 312 CD1 LEU N 576 22.138 14.746 26.001 1.00 50.01 C ATOM 313 CD2 LEU N 576 20.643 15.931 27.638 1.00 51.10 C ATOM 314 H LEU N 576 22.073 18.904 25.743 1.00 0.00 H ATOM 315 N GLN N 577 24.692 19.489 27.474 1.00 57.40 N ATOM 316 CA GLN N 577 25.921 20.110 27.929 1.00 59.81 C ATOM 317 C GLN N 577 25.672 21.245 28.915 1.00 62.47 C ATOM 318 O GLN N 577 26.453 21.404 29.852 1.00 62.30 O ATOM 319 CB GLN N 577 26.708 20.620 26.730 1.00 57.05 C ATOM 320 CG GLN N 577 28.060 21.087 27.186 1.00 58.22 C ATOM 321 CD GLN N 577 28.180 22.600 27.330 1.00 60.01 C ATOM 322 OE1 GLN N 577 27.202 23.340 27.358 1.00 60.52 O ATOM 323 NE2 GLN N 577 29.385 23.134 27.363 1.00 61.54 N ATOM 324 H GLN N 577 24.455 19.535 26.530 1.00 0.00 H ATOM 325 HE21 GLN N 577 29.399 24.107 27.430 1.00 0.00 H ATOM 326 HE22 GLN N 577 30.164 22.554 27.335 1.00 0.00 H ATOM 327 N ALA N 578 24.584 21.997 28.775 1.00 65.04 N ATOM 328 CA ALA N 578 24.312 23.121 29.647 1.00 67.52 C ATOM 329 C ALA N 578 24.101 22.643 31.062 1.00 69.93 C ATOM 330 O ALA N 578 24.379 23.346 32.025 1.00 70.22 O ATOM 331 CB ALA N 578 23.056 23.840 29.207 1.00 66.26 C ATOM 332 H ALA N 578 23.987 21.810 28.016 1.00 0.00 H ATOM 333 N ARG N 579 23.604 21.407 31.195 1.00 72.80 N ATOM 334 CA ARG N 579 23.277 20.834 32.491 1.00 76.15 C ATOM 335 C ARG N 579 24.297 19.924 33.116 1.00 77.71 C ATOM 336 O ARG N 579 24.155 19.391 34.212 1.00 78.20 O ATOM 337 CB ARG N 579 21.939 20.093 32.368 1.00 77.38 C ATOM 338 CG ARG N 579 20.802 20.968 31.853 1.00 80.38 C ATOM 339 CD ARG N 579 19.487 20.222 31.726 1.00 84.49 C ATOM 340 NE ARG N 579 18.438 21.069 31.147 1.00 88.84 N ATOM 341 CZ ARG N 579 17.385 20.587 30.457 1.00 91.52 C ATOM 342 NH1 ARG N 579 17.230 19.303 30.253 1.00 94.12 N ATOM 343 NH2 ARG N 579 16.430 21.352 29.931 1.00 90.71 N ATOM 344 H ARG N 579 23.402 20.913 30.376 1.00 0.00 H ATOM 345 HE ARG N 579 18.509 22.039 31.265 1.00 0.00 H ATOM 346 HH11 ARG N 579 17.879 18.631 30.623 1.00 0.00 H ATOM 347 HH12 ARG N 579 16.423 18.975 29.754 1.00 0.00 H ATOM 348 HH21 ARG N 579 16.473 22.346 30.014 1.00 0.00 H ATOM 349 HH22 ARG N 579 15.675 20.923 29.427 1.00 0.00 H ATOM 350 N ILE N 580 25.362 19.713 32.371 1.00 79.12 N ATOM 351 CA ILE N 580 26.445 18.772 32.675 1.00 81.05 C ATOM 352 C ILE N 580 27.660 19.565 32.303 1.00 82.42 C ATOM 353 O ILE N 580 28.531 19.018 31.659 1.00 83.59 O ATOM 354 CB ILE N 580 26.246 17.503 31.784 1.00 80.80 C ATOM 355 CG1 ILE N 580 25.193 16.697 32.429 1.00 84.04 C ATOM 356 CG2 ILE N 580 27.451 16.589 31.650 1.00 78.88 C ATOM 357 CD1 ILE N 580 24.516 16.191 31.215 1.00 86.00 C ATOM 358 H ILE N 580 25.445 20.241 31.548 1.00 0.00 H ATOM 359 N LEU N 581 27.698 20.865 32.557 1.00 83.28 N ATOM 360 CA LEU N 581 28.887 21.706 32.347 1.00 83.95 C ATOM 361 C LEU N 581 28.597 23.173 32.668 1.00 84.95 C ATOM 362 O LEU N 581 27.778 23.359 33.577 1.00 88.48 O ATOM 363 CB LEU N 581 29.461 21.581 30.920 1.00 82.81 C ATOM 364 CG LEU N 581 30.924 21.079 30.935 1.00 80.52 C ATOM 365 CD1 LEU N 581 31.242 20.050 32.038 1.00 78.52 C ATOM 366 CD2 LEU N 581 31.148 20.566 29.548 1.00 80.15 C ATOM 367 H LEU N 581 26.907 21.292 32.938 1.00 0.00 H TER 368 LEU N 581 HETATM 369 C ACE C 627 11.678 19.563 23.916 1.00 59.46 C HETATM 370 O ACE C 627 11.509 19.280 22.723 1.00 59.59 O HETATM 371 CH3 ACE C 627 11.401 20.961 24.478 1.00 59.14 C ATOM 372 N TRP C 628 11.939 18.567 24.754 1.00 59.45 N ATOM 373 CA TRP C 628 12.345 17.262 24.249 1.00 58.85 C ATOM 374 C TRP C 628 11.305 16.438 23.468 1.00 59.28 C ATOM 375 O TRP C 628 11.646 15.639 22.589 1.00 59.31 O ATOM 376 CB TRP C 628 12.905 16.491 25.449 1.00 56.27 C ATOM 377 CG TRP C 628 14.324 16.987 25.710 1.00 52.28 C ATOM 378 CD1 TRP C 628 14.560 17.945 26.654 1.00 52.77 C ATOM 379 CD2 TRP C 628 15.466 16.576 25.059 1.00 52.52 C ATOM 380 NE1 TRP C 628 15.852 18.149 26.605 1.00 53.20 N ATOM 381 CE2 TRP C 628 16.442 17.360 25.680 1.00 53.25 C ATOM 382 CE3 TRP C 628 15.833 15.676 24.060 1.00 49.19 C ATOM 383 CZ2 TRP C 628 17.793 17.256 25.297 1.00 50.70 C ATOM 384 CZ3 TRP C 628 17.180 15.570 23.699 1.00 49.98 C ATOM 385 CH2 TRP C 628 18.158 16.350 24.304 1.00 47.48 C ATOM 386 H TRP C 628 11.881 18.708 25.724 1.00 0.00 H ATOM 387 HE1 TRP C 628 16.338 18.759 27.208 1.00 0.00 H ATOM 388 N MET C 629 9.992 16.635 23.651 1.00 59.74 N ATOM 389 CA MET C 629 9.041 15.870 22.852 1.00 60.58 C ATOM 390 C MET C 629 8.978 16.434 21.441 1.00 59.92 C ATOM 391 O MET C 629 8.878 15.698 20.450 1.00 59.94 O ATOM 392 CB MET C 629 7.644 15.848 23.489 1.00 63.71 C ATOM 393 CG MET C 629 7.364 16.823 24.657 1.00 68.98 C ATOM 394 SD MET C 629 6.220 16.291 25.948 1.00 72.59 S ATOM 395 CE MET C 629 4.843 16.119 24.844 1.00 72.83 C ATOM 396 H MET C 629 9.728 17.227 24.356 1.00 0.00 H ATOM 397 N GLU C 630 9.151 17.749 21.302 1.00 59.19 N ATOM 398 CA GLU C 630 9.179 18.350 19.990 1.00 59.94 C ATOM 399 C GLU C 630 10.391 17.903 19.195 1.00 59.73 C ATOM 400 O GLU C 630 10.317 17.666 17.988 1.00 58.71 O ATOM 401 CB GLU C 630 9.192 19.876 20.063 1.00 62.30 C ATOM 402 CG GLU C 630 9.263 20.558 18.693 1.00 66.55 C ATOM 403 CD GLU C 630 8.214 20.271 17.616 1.00 69.57 C ATOM 404 OE1 GLU C 630 7.325 19.430 17.788 1.00 71.12 O ATOM 405 OE2 GLU C 630 8.304 20.921 16.577 1.00 71.20 O ATOM 406 H GLU C 630 9.289 18.287 22.086 1.00 0.00 H ATOM 407 N TRP C 631 11.517 17.795 19.893 1.00 60.09 N ATOM 408 CA TRP C 631 12.758 17.353 19.309 1.00 60.33 C ATOM 409 C TRP C 631 12.541 15.931 18.819 1.00 61.17 C ATOM 410 O TRP C 631 12.869 15.598 17.708 1.00 61.33 O ATOM 411 CB TRP C 631 13.836 17.478 20.395 1.00 56.29 C ATOM 412 CG TRP C 631 15.206 16.925 19.960 1.00 54.47 C ATOM 413 CD1 TRP C 631 16.103 17.708 19.291 1.00 54.11 C ATOM 414 CD2 TRP C 631 15.644 15.637 20.169 1.00 50.58 C ATOM 415 NE1 TRP C 631 17.137 16.928 19.120 1.00 53.39 N ATOM 416 CE2 TRP C 631 16.924 15.687 19.621 1.00 50.81 C ATOM 417 CE3 TRP C 631 15.169 14.490 20.782 1.00 44.66 C ATOM 418 CZ2 TRP C 631 17.755 14.558 19.662 1.00 48.32 C ATOM 419 CZ3 TRP C 631 15.995 13.360 20.809 1.00 45.04 C ATOM 420 CH2 TRP C 631 17.274 13.377 20.242 1.00 45.24 C ATOM 421 H TRP C 631 11.515 18.006 20.858 1.00 0.00 H ATOM 422 HE1 TRP C 631 17.965 17.239 18.688 1.00 0.00 H ATOM 423 N ASP C 632 11.873 15.089 19.562 1.00 62.54 N ATOM 424 CA ASP C 632 11.600 13.733 19.160 1.00 64.59 C ATOM 425 C ASP C 632 10.784 13.653 17.877 1.00 65.43 C ATOM 426 O ASP C 632 11.049 12.839 16.989 1.00 65.87 O ATOM 427 CB ASP C 632 10.801 13.059 20.184 1.00 66.75 C ATOM 428 CG ASP C 632 11.553 11.867 20.759 1.00 70.81 C ATOM 429 OD1 ASP C 632 11.763 10.875 20.036 1.00 73.19 O ATOM 430 OD2 ASP C 632 11.864 12.009 21.934 1.00 73.17 O ATOM 431 H ASP C 632 11.482 15.413 20.422 1.00 0.00 H ATOM 432 N ARG C 633 9.741 14.481 17.788 1.00 65.95 N ATOM 433 CA ARG C 633 8.846 14.452 16.645 1.00 66.10 C ATOM 434 C ARG C 633 9.628 15.030 15.464 1.00 64.57 C ATOM 435 O ARG C 633 9.583 14.449 14.377 1.00 64.74 O ATOM 436 CB ARG C 633 7.586 15.329 16.804 1.00 70.93 C ATOM 437 CG ARG C 633 6.473 15.063 17.832 1.00 77.51 C ATOM 438 CD ARG C 633 5.742 16.383 18.096 1.00 83.59 C ATOM 439 NE ARG C 633 5.101 16.320 19.404 1.00 90.92 N ATOM 440 CZ ARG C 633 3.946 16.916 19.715 1.00 96.53 C ATOM 441 NH1 ARG C 633 3.295 17.634 18.820 1.00 99.82 N ATOM 442 NH2 ARG C 633 3.344 16.753 20.891 1.00 99.12 N ATOM 443 H ARG C 633 9.604 15.123 18.523 1.00 0.00 H ATOM 444 HE ARG C 633 5.536 15.785 20.096 1.00 0.00 H ATOM 445 HH11 ARG C 633 3.715 17.801 17.918 1.00 0.00 H ATOM 446 HH12 ARG C 633 2.486 18.174 19.079 1.00 0.00 H ATOM 447 HH21 ARG C 633 3.713 16.130 21.573 1.00 0.00 H ATOM 448 HH22 ARG C 633 2.491 17.256 21.077 1.00 0.00 H ATOM 449 N GLU C 634 10.397 16.100 15.645 1.00 62.76 N ATOM 450 CA GLU C 634 11.159 16.676 14.569 1.00 61.33 C ATOM 451 C GLU C 634 12.229 15.727 14.081 1.00 60.46 C ATOM 452 O GLU C 634 12.486 15.655 12.877 1.00 61.42 O ATOM 453 CB GLU C 634 11.823 17.935 14.998 1.00 61.32 C ATOM 454 CG GLU C 634 10.784 19.053 14.903 1.00 68.08 C ATOM 455 CD GLU C 634 11.401 20.433 14.751 1.00 74.96 C ATOM 456 OE1 GLU C 634 12.353 20.598 13.977 1.00 76.47 O ATOM 457 OE2 GLU C 634 10.902 21.363 15.384 1.00 77.59 O ATOM 458 H GLU C 634 10.437 16.483 16.554 1.00 0.00 H ATOM 459 N ILE C 635 12.783 14.913 14.993 1.00 59.27 N ATOM 460 CA ILE C 635 13.782 13.906 14.663 1.00 56.77 C ATOM 461 C ILE C 635 13.110 12.816 13.854 1.00 57.26 C ATOM 462 O ILE C 635 13.714 12.292 12.927 1.00 56.53 O ATOM 463 CB ILE C 635 14.429 13.299 15.953 1.00 52.95 C ATOM 464 CG1 ILE C 635 15.236 14.321 16.698 1.00 47.91 C ATOM 465 CG2 ILE C 635 15.388 12.182 15.569 1.00 52.10 C ATOM 466 CD1 ILE C 635 16.358 14.961 15.927 1.00 50.08 C ATOM 467 H ILE C 635 12.540 15.067 15.936 1.00 0.00 H ATOM 468 N ASN C 636 11.854 12.452 14.086 1.00 58.11 N ATOM 469 CA ASN C 636 11.273 11.345 13.347 1.00 58.91 C ATOM 470 C ASN C 636 10.775 11.849 12.030 1.00 59.34 C ATOM 471 O ASN C 636 10.926 11.176 11.020 1.00 59.71 O ATOM 472 CB ASN C 636 10.132 10.719 14.134 1.00 59.74 C ATOM 473 CG ASN C 636 10.632 10.044 15.400 1.00 61.95 C ATOM 474 OD1 ASN C 636 11.698 9.427 15.428 1.00 65.00 O ATOM 475 ND2 ASN C 636 9.938 10.198 16.516 1.00 60.78 N ATOM 476 H ASN C 636 11.345 12.892 14.807 1.00 0.00 H ATOM 477 HD21 ASN C 636 10.323 9.834 17.341 1.00 0.00 H ATOM 478 HD22 ASN C 636 9.118 10.706 16.495 1.00 0.00 H ATOM 479 N ASN C 637 10.278 13.076 12.015 1.00 59.84 N ATOM 480 CA ASN C 637 9.779 13.751 10.816 1.00 61.12 C ATOM 481 C ASN C 637 10.834 13.839 9.723 1.00 61.25 C ATOM 482 O ASN C 637 10.585 13.594 8.538 1.00 61.53 O ATOM 483 CB ASN C 637 9.383 15.219 11.029 1.00 64.01 C ATOM 484 CG ASN C 637 8.112 15.513 11.887 1.00 67.80 C ATOM 485 OD1 ASN C 637 7.302 14.605 12.111 1.00 68.43 O ATOM 486 ND2 ASN C 637 7.948 16.748 12.355 1.00 68.62 N ATOM 487 H ASN C 637 10.230 13.550 12.877 1.00 0.00 H ATOM 488 HD21 ASN C 637 7.144 16.914 12.846 1.00 0.00 H ATOM 489 HD22 ASN C 637 8.650 17.412 12.187 1.00 0.00 H ATOM 490 N TYR C 638 12.033 14.300 10.102 1.00 60.30 N ATOM 491 CA TYR C 638 13.127 14.392 9.169 1.00 58.95 C ATOM 492 C TYR C 638 13.679 13.029 8.854 1.00 58.12 C ATOM 493 O TYR C 638 14.008 12.788 7.698 1.00 58.25 O ATOM 494 CB TYR C 638 14.165 15.327 9.774 1.00 58.34 C ATOM 495 CG TYR C 638 13.667 16.749 9.673 1.00 58.76 C ATOM 496 CD1 TYR C 638 13.303 17.225 8.418 1.00 59.13 C ATOM 497 CD2 TYR C 638 13.521 17.567 10.800 1.00 59.56 C ATOM 498 CE1 TYR C 638 12.850 18.517 8.256 1.00 58.59 C ATOM 499 CE2 TYR C 638 13.091 18.900 10.637 1.00 60.72 C ATOM 500 CZ TYR C 638 12.738 19.343 9.354 1.00 59.43 C ATOM 501 OH TYR C 638 12.451 20.666 9.088 1.00 58.81 O ATOM 502 H TYR C 638 12.162 14.682 11.009 1.00 0.00 H ATOM 503 HH TYR C 638 12.351 20.876 8.165 1.00 0.00 H ATOM 504 N THR C 639 13.706 12.108 9.796 1.00 57.10 N ATOM 505 CA THR C 639 14.134 10.771 9.461 1.00 57.84 C ATOM 506 C THR C 639 13.232 10.085 8.424 1.00 58.82 C ATOM 507 O THR C 639 13.725 9.331 7.554 1.00 58.69 O ATOM 508 CB THR C 639 14.163 9.904 10.683 1.00 57.69 C ATOM 509 OG1 THR C 639 15.110 10.474 11.544 1.00 60.10 O ATOM 510 CG2 THR C 639 14.597 8.478 10.387 1.00 55.45 C ATOM 511 H THR C 639 13.402 12.348 10.690 1.00 0.00 H ATOM 512 HG1 THR C 639 14.818 11.323 11.889 1.00 0.00 H ATOM 513 N SER C 640 11.916 10.315 8.505 1.00 59.42 N ATOM 514 CA SER C 640 10.997 9.745 7.531 1.00 60.07 C ATOM 515 C SER C 640 11.177 10.391 6.160 1.00 58.97 C ATOM 516 O SER C 640 11.169 9.642 5.177 1.00 60.33 O ATOM 517 CB SER C 640 9.549 9.934 7.966 1.00 62.43 C ATOM 518 OG SER C 640 9.343 9.238 9.188 1.00 69.53 O ATOM 519 H SER C 640 11.544 10.854 9.240 1.00 0.00 H ATOM 520 HG SER C 640 9.444 8.298 9.074 1.00 0.00 H ATOM 521 N LEU C 641 11.375 11.710 6.057 1.00 56.88 N ATOM 522 CA LEU C 641 11.619 12.351 4.785 1.00 55.95 C ATOM 523 C LEU C 641 12.948 11.832 4.190 1.00 56.33 C ATOM 524 O LEU C 641 13.039 11.552 2.988 1.00 55.67 O ATOM 525 CB LEU C 641 11.658 13.879 5.006 1.00 53.81 C ATOM 526 CG LEU C 641 11.718 14.767 3.765 1.00 52.82 C ATOM 527 CD1 LEU C 641 10.375 14.703 3.035 1.00 52.33 C ATOM 528 CD2 LEU C 641 12.047 16.198 4.163 1.00 50.59 C ATOM 529 H LEU C 641 11.357 12.252 6.875 1.00 0.00 H ATOM 530 N ILE C 642 13.988 11.612 5.019 1.00 55.99 N ATOM 531 CA ILE C 642 15.290 11.153 4.549 1.00 55.40 C ATOM 532 C ILE C 642 15.163 9.729 4.112 1.00 55.08 C ATOM 533 O ILE C 642 15.740 9.343 3.115 1.00 55.36 O ATOM 534 CB ILE C 642 16.384 11.240 5.647 1.00 54.86 C ATOM 535 CG1 ILE C 642 16.630 12.661 6.041 1.00 53.06 C ATOM 536 CG2 ILE C 642 17.722 10.778 5.097 1.00 57.37 C ATOM 537 CD1 ILE C 642 17.480 12.825 7.287 1.00 48.58 C ATOM 538 H ILE C 642 13.884 11.813 5.980 1.00 0.00 H ATOM 539 N HIS C 643 14.415 8.904 4.785 1.00 55.14 N ATOM 540 CA HIS C 643 14.197 7.568 4.280 1.00 56.94 C ATOM 541 C HIS C 643 13.527 7.512 2.940 1.00 55.82 C ATOM 542 O HIS C 643 13.928 6.699 2.100 1.00 55.49 O ATOM 543 CB HIS C 643 13.347 6.771 5.191 1.00 63.78 C ATOM 544 CG HIS C 643 14.340 6.051 6.088 1.00 73.07 C ATOM 545 ND1 HIS C 643 14.544 4.739 6.144 1.00 78.26 N ATOM 546 CD2 HIS C 643 15.193 6.704 6.938 1.00 77.77 C ATOM 547 CE1 HIS C 643 15.501 4.583 6.998 1.00 81.50 C ATOM 548 NE2 HIS C 643 15.885 5.758 7.472 1.00 81.84 N ATOM 549 H HIS C 643 13.952 9.236 5.598 1.00 0.00 H ATOM 550 HD1 HIS C 643 14.017 4.059 5.688 1.00 0.00 H ATOM 551 HE2 HIS C 643 16.617 5.921 8.100 1.00 0.00 H ATOM 552 N SER C 644 12.502 8.344 2.761 1.00 55.58 N ATOM 553 CA SER C 644 11.826 8.384 1.478 1.00 54.97 C ATOM 554 C SER C 644 12.782 8.888 0.398 1.00 53.50 C ATOM 555 O SER C 644 12.797 8.293 -0.691 1.00 53.52 O ATOM 556 CB SER C 644 10.644 9.369 1.377 1.00 56.29 C ATOM 557 OG SER C 644 9.823 9.759 2.572 1.00 59.92 O ATOM 558 H SER C 644 12.128 8.851 3.524 1.00 0.00 H ATOM 559 HG SER C 644 9.441 8.970 2.959 1.00 0.00 H ATOM 560 N LEU C 645 13.612 9.918 0.673 1.00 51.33 N ATOM 561 CA LEU C 645 14.485 10.438 -0.351 1.00 48.71 C ATOM 562 C LEU C 645 15.593 9.476 -0.651 1.00 48.35 C ATOM 563 O LEU C 645 15.914 9.316 -1.820 1.00 49.33 O ATOM 564 CB LEU C 645 15.027 11.807 0.080 1.00 45.58 C ATOM 565 CG LEU C 645 13.979 12.903 0.305 1.00 39.61 C ATOM 566 CD1 LEU C 645 14.665 14.149 0.710 1.00 41.30 C ATOM 567 CD2 LEU C 645 13.200 13.183 -0.954 1.00 38.15 C ATOM 568 H LEU C 645 13.620 10.325 1.566 1.00 0.00 H ATOM 569 N ILE C 646 16.114 8.734 0.334 1.00 48.24 N ATOM 570 CA ILE C 646 17.178 7.748 0.106 1.00 48.80 C ATOM 571 C ILE C 646 16.595 6.620 -0.736 1.00 51.17 C ATOM 572 O ILE C 646 17.236 6.140 -1.676 1.00 50.43 O ATOM 573 CB ILE C 646 17.720 7.222 1.450 1.00 44.77 C ATOM 574 CG1 ILE C 646 18.414 8.325 2.218 1.00 43.19 C ATOM 575 CG2 ILE C 646 18.745 6.158 1.182 1.00 43.97 C ATOM 576 CD1 ILE C 646 18.854 7.897 3.621 1.00 39.46 C ATOM 577 H ILE C 646 15.785 8.879 1.246 1.00 0.00 H ATOM 578 N GLU C 647 15.348 6.236 -0.482 1.00 54.35 N ATOM 579 CA GLU C 647 14.685 5.186 -1.244 1.00 56.99 C ATOM 580 C GLU C 647 14.377 5.647 -2.682 1.00 57.37 C ATOM 581 O GLU C 647 14.604 4.923 -3.662 1.00 58.06 O ATOM 582 CB GLU C 647 13.408 4.828 -0.527 1.00 62.05 C ATOM 583 CG GLU C 647 12.691 3.564 -1.047 1.00 71.88 C ATOM 584 CD GLU C 647 11.372 3.218 -0.346 1.00 79.96 C ATOM 585 OE1 GLU C 647 10.947 3.931 0.578 1.00 83.26 O ATOM 586 OE2 GLU C 647 10.766 2.217 -0.738 1.00 83.60 O ATOM 587 H GLU C 647 14.843 6.711 0.208 1.00 0.00 H ATOM 588 N GLU C 648 13.876 6.871 -2.874 1.00 57.16 N ATOM 589 CA GLU C 648 13.588 7.431 -4.178 1.00 57.13 C ATOM 590 C GLU C 648 14.863 7.517 -4.984 1.00 55.73 C ATOM 591 O GLU C 648 14.864 7.188 -6.175 1.00 55.55 O ATOM 592 CB GLU C 648 13.051 8.796 -4.039 1.00 62.05 C ATOM 593 CG GLU C 648 12.503 9.437 -5.318 1.00 74.11 C ATOM 594 CD GLU C 648 11.969 10.872 -5.126 1.00 85.94 C ATOM 595 OE1 GLU C 648 11.991 11.409 -4.008 1.00 91.79 O ATOM 596 OE2 GLU C 648 11.521 11.471 -6.110 1.00 88.20 O ATOM 597 H GLU C 648 13.711 7.409 -2.074 1.00 0.00 H ATOM 598 N SER C 649 15.950 7.961 -4.364 1.00 54.84 N ATOM 599 CA SER C 649 17.251 8.032 -4.994 1.00 53.47 C ATOM 600 C SER C 649 17.811 6.694 -5.403 1.00 52.80 C ATOM 601 O SER C 649 18.368 6.564 -6.482 1.00 53.07 O ATOM 602 CB SER C 649 18.191 8.704 -4.055 1.00 52.08 C ATOM 603 OG SER C 649 17.841 10.043 -3.742 1.00 48.93 O ATOM 604 H SER C 649 15.881 8.274 -3.436 1.00 0.00 H ATOM 605 HG SER C 649 17.888 10.547 -4.561 1.00 0.00 H ATOM 606 N GLN C 650 17.622 5.684 -4.563 1.00 52.79 N ATOM 607 CA GLN C 650 17.985 4.285 -4.808 1.00 53.64 C ATOM 608 C GLN C 650 17.303 3.776 -6.071 1.00 53.04 C ATOM 609 O GLN C 650 17.951 3.085 -6.882 1.00 54.05 O ATOM 610 CB GLN C 650 17.547 3.387 -3.634 1.00 56.65 C ATOM 611 CG GLN C 650 18.565 2.745 -2.685 1.00 62.17 C ATOM 612 CD GLN C 650 17.982 2.264 -1.334 1.00 66.78 C ATOM 613 OE1 GLN C 650 16.991 1.535 -1.224 1.00 69.78 O ATOM 614 NE2 GLN C 650 18.538 2.637 -0.192 1.00 67.82 N ATOM 615 H GLN C 650 17.260 5.899 -3.670 1.00 0.00 H ATOM 616 HE21 GLN C 650 18.083 2.295 0.609 1.00 0.00 H ATOM 617 HE22 GLN C 650 19.324 3.204 -0.193 1.00 0.00 H ATOM 618 N ASN C 651 16.035 4.183 -6.268 1.00 51.27 N ATOM 619 CA ASN C 651 15.261 3.761 -7.435 1.00 49.91 C ATOM 620 C ASN C 651 15.708 4.500 -8.681 1.00 48.34 C ATOM 621 O ASN C 651 15.988 3.912 -9.726 1.00 47.51 O ATOM 622 CB ASN C 651 13.776 4.018 -7.246 1.00 49.79 C ATOM 623 CG ASN C 651 13.276 3.154 -6.125 1.00 53.41 C ATOM 624 OD1 ASN C 651 13.709 2.010 -5.961 1.00 52.64 O ATOM 625 ND2 ASN C 651 12.418 3.728 -5.276 1.00 59.61 N ATOM 626 H ASN C 651 15.627 4.783 -5.608 1.00 0.00 H ATOM 627 HD21 ASN C 651 12.154 3.212 -4.475 1.00 0.00 H ATOM 628 HD22 ASN C 651 12.157 4.647 -5.399 1.00 0.00 H ATOM 629 N GLN C 652 15.864 5.821 -8.587 1.00 47.33 N ATOM 630 CA GLN C 652 16.350 6.623 -9.690 1.00 47.23 C ATOM 631 C GLN C 652 17.758 6.187 -10.002 1.00 47.47 C ATOM 632 O GLN C 652 18.093 6.195 -11.164 1.00 48.04 O ATOM 633 CB GLN C 652 16.307 8.040 -9.279 1.00 45.56 C ATOM 634 CG GLN C 652 16.453 9.174 -10.302 1.00 47.99 C ATOM 635 CD GLN C 652 15.382 9.271 -11.366 1.00 51.30 C ATOM 636 OE1 GLN C 652 14.275 9.750 -11.134 1.00 51.42 O ATOM 637 NE2 GLN C 652 15.688 8.915 -12.603 1.00 47.15 N ATOM 638 H GLN C 652 15.598 6.247 -7.749 1.00 0.00 H ATOM 639 HE21 GLN C 652 14.985 8.988 -13.303 1.00 0.00 H ATOM 640 HE22 GLN C 652 16.588 8.582 -12.832 1.00 0.00 H ATOM 641 N GLN C 653 18.596 5.741 -9.080 1.00 47.45 N ATOM 642 CA GLN C 653 19.926 5.262 -9.403 1.00 49.03 C ATOM 643 C GLN C 653 19.851 4.058 -10.322 1.00 51.89 C ATOM 644 O GLN C 653 20.554 4.029 -11.335 1.00 52.35 O ATOM 645 CB GLN C 653 20.669 4.856 -8.157 1.00 47.54 C ATOM 646 CG GLN C 653 22.164 4.660 -8.449 1.00 46.28 C ATOM 647 CD GLN C 653 22.929 5.903 -8.922 1.00 45.38 C ATOM 648 OE1 GLN C 653 22.474 7.036 -8.956 1.00 45.74 O ATOM 649 NE2 GLN C 653 24.191 5.913 -9.220 1.00 45.80 N ATOM 650 H GLN C 653 18.285 5.717 -8.155 1.00 0.00 H ATOM 651 HE21 GLN C 653 24.602 6.803 -9.348 1.00 0.00 H ATOM 652 HE22 GLN C 653 24.738 5.108 -9.124 1.00 0.00 H ATOM 653 N GLU C 654 18.952 3.102 -10.025 1.00 54.43 N ATOM 654 CA GLU C 654 18.763 1.932 -10.883 1.00 55.77 C ATOM 655 C GLU C 654 18.222 2.339 -12.253 1.00 55.11 C ATOM 656 O GLU C 654 18.762 1.916 -13.285 1.00 55.24 O ATOM 657 CB GLU C 654 17.815 0.928 -10.199 1.00 59.12 C ATOM 658 CG GLU C 654 18.515 0.035 -9.155 1.00 69.14 C ATOM 659 CD GLU C 654 17.642 -0.522 -8.002 1.00 76.48 C ATOM 660 OE1 GLU C 654 17.220 0.245 -7.134 1.00 77.99 O ATOM 661 OE2 GLU C 654 17.376 -1.728 -7.946 1.00 78.90 O ATOM 662 H GLU C 654 18.388 3.228 -9.231 1.00 0.00 H ATOM 663 N LYS C 655 17.219 3.226 -12.313 1.00 54.37 N ATOM 664 CA LYS C 655 16.635 3.697 -13.564 1.00 54.47 C ATOM 665 C LYS C 655 17.643 4.441 -14.445 1.00 54.88 C ATOM 666 O LYS C 655 17.713 4.286 -15.665 1.00 54.37 O ATOM 667 CB LYS C 655 15.456 4.583 -13.204 1.00 54.89 C ATOM 668 CG LYS C 655 14.495 4.868 -14.361 1.00 59.61 C ATOM 669 CD LYS C 655 13.201 5.577 -13.910 1.00 65.23 C ATOM 670 CE LYS C 655 12.251 4.748 -13.002 1.00 68.13 C ATOM 671 NZ LYS C 655 10.937 5.360 -12.806 1.00 69.83 N ATOM 672 H LYS C 655 16.858 3.551 -11.458 1.00 0.00 H ATOM 673 HZ1 LYS C 655 11.029 6.298 -12.366 1.00 0.00 H ATOM 674 HZ2 LYS C 655 10.454 5.475 -13.724 1.00 0.00 H ATOM 675 HZ3 LYS C 655 10.344 4.756 -12.200 1.00 0.00 H ATOM 676 N ASN C 656 18.474 5.275 -13.838 1.00 56.18 N ATOM 677 CA ASN C 656 19.463 6.063 -14.534 1.00 56.44 C ATOM 678 C ASN C 656 20.510 5.128 -15.026 1.00 57.72 C ATOM 679 O ASN C 656 20.860 5.283 -16.194 1.00 58.23 O ATOM 680 CB ASN C 656 20.117 7.094 -13.615 1.00 56.38 C ATOM 681 CG ASN C 656 19.142 8.214 -13.246 1.00 57.60 C ATOM 682 OD1 ASN C 656 18.270 8.618 -14.035 1.00 59.08 O ATOM 683 ND2 ASN C 656 19.141 8.698 -12.009 1.00 57.31 N ATOM 684 H ASN C 656 18.353 5.436 -12.874 1.00 0.00 H ATOM 685 HD21 ASN C 656 18.438 9.305 -11.726 1.00 0.00 H ATOM 686 HD22 ASN C 656 19.787 8.297 -11.386 1.00 0.00 H ATOM 687 N GLU C 657 20.960 4.129 -14.248 1.00 58.95 N ATOM 688 CA GLU C 657 21.918 3.154 -14.752 1.00 61.26 C ATOM 689 C GLU C 657 21.326 2.381 -15.914 1.00 62.47 C ATOM 690 O GLU C 657 21.999 2.178 -16.920 1.00 62.52 O ATOM 691 CB GLU C 657 22.297 2.184 -13.687 1.00 62.42 C ATOM 692 CG GLU C 657 23.051 2.811 -12.514 1.00 65.99 C ATOM 693 CD GLU C 657 23.410 1.852 -11.389 1.00 68.51 C ATOM 694 OE1 GLU C 657 23.152 0.650 -11.481 1.00 72.44 O ATOM 695 OE2 GLU C 657 23.970 2.322 -10.407 1.00 69.49 O ATOM 696 H GLU C 657 20.656 4.056 -13.317 1.00 0.00 H ATOM 697 N GLN C 658 20.051 1.999 -15.851 1.00 63.77 N ATOM 698 CA GLN C 658 19.379 1.342 -16.972 1.00 64.97 C ATOM 699 C GLN C 658 19.373 2.235 -18.211 1.00 64.88 C ATOM 700 O GLN C 658 19.620 1.701 -19.282 1.00 64.89 O ATOM 701 CB GLN C 658 17.908 1.040 -16.710 1.00 67.79 C ATOM 702 CG GLN C 658 17.473 0.109 -15.580 1.00 69.56 C ATOM 703 CD GLN C 658 15.981 0.184 -15.253 1.00 71.90 C ATOM 704 OE1 GLN C 658 15.214 1.130 -15.491 1.00 69.19 O ATOM 705 NE2 GLN C 658 15.580 -0.892 -14.597 1.00 73.46 N ATOM 706 H GLN C 658 19.527 2.154 -15.036 1.00 0.00 H ATOM 707 HE21 GLN C 658 14.637 -0.917 -14.331 1.00 0.00 H ATOM 708 HE22 GLN C 658 16.241 -1.579 -14.383 1.00 0.00 H ATOM 709 N GLU C 659 19.099 3.533 -18.086 1.00 64.42 N ATOM 710 CA GLU C 659 19.001 4.408 -19.239 1.00 64.32 C ATOM 711 C GLU C 659 20.328 4.664 -19.917 1.00 62.40 C ATOM 712 O GLU C 659 20.389 5.040 -21.080 1.00 61.69 O ATOM 713 CB GLU C 659 18.413 5.726 -18.809 1.00 68.95 C ATOM 714 CG GLU C 659 18.001 6.640 -19.976 1.00 78.11 C ATOM 715 CD GLU C 659 17.379 7.956 -19.530 1.00 86.51 C ATOM 716 OE1 GLU C 659 17.214 8.159 -18.321 1.00 90.49 O ATOM 717 OE2 GLU C 659 17.049 8.781 -20.388 1.00 90.41 O ATOM 718 H GLU C 659 18.930 3.898 -17.190 1.00 0.00 H ATOM 719 N LEU C 660 21.374 4.592 -19.120 1.00 61.04 N ATOM 720 CA LEU C 660 22.691 4.691 -19.683 1.00 60.69 C ATOM 721 C LEU C 660 23.036 3.531 -20.613 1.00 60.42 C ATOM 722 O LEU C 660 23.705 3.774 -21.615 1.00 60.27 O ATOM 723 CB LEU C 660 23.697 4.805 -18.521 1.00 60.36 C ATOM 724 CG LEU C 660 24.642 6.019 -18.618 1.00 59.86 C ATOM 725 CD1 LEU C 660 23.883 7.314 -18.999 1.00 64.42 C ATOM 726 CD2 LEU C 660 25.334 6.131 -17.317 1.00 55.37 C ATOM 727 H LEU C 660 21.231 4.584 -18.144 1.00 0.00 H ATOM 728 N LEU C 661 22.575 2.323 -20.325 1.00 60.33 N ATOM 729 CA LEU C 661 22.856 1.140 -21.141 1.00 60.95 C ATOM 730 C LEU C 661 22.049 0.974 -22.446 1.00 61.99 C ATOM 731 O LEU C 661 20.871 1.318 -22.502 1.00 60.13 O ATOM 732 CB LEU C 661 22.646 -0.115 -20.264 1.00 59.85 C ATOM 733 CG LEU C 661 23.452 -0.260 -18.988 1.00 57.97 C ATOM 734 CD1 LEU C 661 23.106 -1.535 -18.261 1.00 57.79 C ATOM 735 CD2 LEU C 661 24.896 -0.304 -19.360 1.00 54.71 C ATOM 736 H LEU C 661 21.881 2.223 -19.630 1.00 0.00 H TER 737 LEU C 661 HETATM 738 O HOH N 13 14.145 18.206 2.097 1.00 57.88 O HETATM 739 H1 HOH N 13 14.620 17.400 2.308 1.00 0.00 H HETATM 740 H2 HOH N 13 13.290 18.116 2.522 1.00 0.00 H HETATM 741 O HOH N 17 15.788 9.728 -7.160 1.00 65.57 O HETATM 742 H1 HOH N 17 16.729 9.881 -7.059 1.00 0.00 H HETATM 743 H2 HOH N 17 15.600 8.894 -6.726 1.00 0.00 H HETATM 744 O HOH N 20 14.009 23.313 28.896 1.00 73.77 O HETATM 745 H1 HOH N 20 14.838 23.163 28.435 1.00 0.00 H HETATM 746 H2 HOH N 20 13.892 22.574 29.472 1.00 0.00 H HETATM 747 O HOH N 21 13.472 10.407 -8.621 1.00 45.61 O HETATM 748 H1 HOH N 21 13.745 10.082 -9.473 1.00 0.00 H HETATM 749 H2 HOH N 21 14.142 10.063 -8.014 1.00 0.00 H HETATM 750 O HOH N 22 11.244 11.155 -10.623 1.00 56.60 O HETATM 751 H1 HOH N 22 10.350 11.480 -10.481 1.00 0.00 H HETATM 752 H2 HOH N 22 11.708 11.979 -10.633 1.00 0.00 H HETATM 753 O HOH N 29 16.849 14.385 -20.221 1.00 59.72 O HETATM 754 H1 HOH N 29 16.623 13.960 -19.443 1.00 0.00 H HETATM 755 H2 HOH N 29 16.025 14.098 -20.716 1.00 0.00 H HETATM 756 O HOH N 30 23.359 25.370 14.837 1.00 57.74 O HETATM 757 H1 HOH N 30 23.884 26.063 14.430 1.00 0.00 H HETATM 758 H2 HOH N 30 23.387 25.608 15.758 1.00 0.00 H HETATM 759 O HOH N 31 17.498 22.874 16.925 1.00 93.45 O HETATM 760 H1 HOH N 31 17.242 23.753 16.701 1.00 0.00 H HETATM 761 H2 HOH N 31 16.839 22.592 17.567 1.00 0.00 H HETATM 762 O HOH N 32 20.348 23.693 23.117 1.00 63.40 O HETATM 763 H1 HOH N 32 21.038 23.780 23.785 1.00 0.00 H HETATM 764 H2 HOH N 32 20.407 22.764 22.840 1.00 0.00 H HETATM 765 O HOH N 33 26.302 25.733 28.760 1.00 74.83 O HETATM 766 H1 HOH N 33 26.307 26.586 28.361 1.00 0.00 H HETATM 767 H2 HOH N 33 25.982 25.835 29.661 1.00 0.00 H HETATM 768 O HOH N 34 25.950 24.779 25.047 1.00 73.62 O HETATM 769 H1 HOH N 34 26.734 24.588 25.612 1.00 0.00 H HETATM 770 H2 HOH N 34 26.332 25.366 24.401 1.00 0.00 H HETATM 771 O HOH N 35 11.696 17.842 0.575 1.00 63.54 O HETATM 772 H1 HOH N 35 12.559 17.505 0.750 1.00 0.00 H HETATM 773 H2 HOH N 35 11.078 17.126 0.562 1.00 0.00 H HETATM 774 O HOH N 36 14.262 19.203 4.844 1.00 48.44 O HETATM 775 H1 HOH N 36 13.591 19.435 5.469 1.00 0.00 H HETATM 776 H2 HOH N 36 15.124 19.290 5.226 1.00 0.00 H HETATM 777 O HOH N 37 15.984 22.052 -2.490 1.00 62.80 O HETATM 778 H1 HOH N 37 15.327 21.946 -3.200 1.00 0.00 H HETATM 779 H2 HOH N 37 15.529 21.751 -1.706 1.00 0.00 H HETATM 780 O HOH N 38 16.135 20.908 -5.213 1.00 82.35 O HETATM 781 H1 HOH N 38 16.482 20.062 -4.835 1.00 0.00 H HETATM 782 H2 HOH N 38 15.378 20.538 -5.665 1.00 0.00 H HETATM 783 O HOH N 40 9.077 12.911 -2.911 1.00 64.88 O HETATM 784 H1 HOH N 40 8.184 13.199 -3.064 1.00 0.00 H HETATM 785 H2 HOH N 40 9.394 12.597 -3.765 1.00 0.00 H HETATM 786 O HOH C 1 20.374 11.213 -18.121 1.00 71.66 O HETATM 787 H1 HOH C 1 20.431 10.325 -18.535 1.00 0.00 H HETATM 788 H2 HOH C 1 19.472 11.248 -17.822 1.00 0.00 H HETATM 789 O HOH C 2 21.271 8.706 -17.797 1.00 41.79 O HETATM 790 H1 HOH C 2 21.310 7.838 -17.376 1.00 0.00 H HETATM 791 H2 HOH C 2 22.207 8.971 -17.787 1.00 0.00 H HETATM 792 O HOH C 3 20.650 1.729 -6.022 1.00 46.90 O HETATM 793 H1 HOH C 3 19.744 1.986 -6.245 1.00 0.00 H HETATM 794 H2 HOH C 3 21.074 2.571 -5.777 1.00 0.00 H HETATM 795 O HOH C 4 22.303 1.121 -8.408 1.00 60.62 O HETATM 796 H1 HOH C 4 22.825 1.923 -8.306 1.00 0.00 H HETATM 797 H2 HOH C 4 21.811 1.091 -7.565 1.00 0.00 H HETATM 798 O HOH C 5 12.657 5.253 8.200 1.00 56.12 O HETATM 799 H1 HOH C 5 12.382 4.344 8.353 1.00 0.00 H HETATM 800 H2 HOH C 5 11.869 5.752 8.457 1.00 0.00 H HETATM 801 O HOH C 6 9.078 18.813 26.094 1.00 49.33 O HETATM 802 H1 HOH C 6 9.131 17.970 25.664 1.00 0.00 H HETATM 803 H2 HOH C 6 9.244 19.463 25.419 1.00 0.00 H HETATM 804 O HOH C 7 7.670 21.185 11.788 1.00 53.95 O HETATM 805 H1 HOH C 7 7.025 21.036 12.470 1.00 0.00 H HETATM 806 H2 HOH C 7 8.510 21.265 12.230 1.00 0.00 H HETATM 807 O HOH C 8 8.303 19.620 23.607 1.00 92.51 O HETATM 808 H1 HOH C 8 8.399 18.988 22.917 1.00 0.00 H HETATM 809 H2 HOH C 8 9.047 20.193 23.630 1.00 0.00 H HETATM 810 O HOH C 9 14.426 18.177 16.971 1.00 91.64 O HETATM 811 H1 HOH C 9 15.010 18.890 16.831 1.00 0.00 H HETATM 812 H2 HOH C 9 13.573 18.570 17.105 1.00 0.00 H HETATM 813 O HOH C 10 6.660 18.291 14.901 1.00 47.78 O HETATM 814 H1 HOH C 10 6.912 18.615 14.042 1.00 0.00 H HETATM 815 H2 HOH C 10 7.036 18.893 15.527 1.00 0.00 H HETATM 816 O HOH C 11 9.801 17.869 7.746 1.00 50.95 O HETATM 817 H1 HOH C 11 9.411 16.994 7.627 1.00 0.00 H HETATM 818 H2 HOH C 11 10.574 17.739 8.259 1.00 0.00 H HETATM 819 O HOH C 12 7.790 15.753 8.005 1.00 53.41 O HETATM 820 H1 HOH C 12 7.613 15.541 8.927 1.00 0.00 H HETATM 821 H2 HOH C 12 8.562 15.235 7.778 1.00 0.00 H HETATM 822 O HOH C 14 12.314 6.447 -8.867 1.00 65.60 O HETATM 823 H1 HOH C 14 12.737 7.223 -9.273 1.00 0.00 H HETATM 824 H2 HOH C 14 12.746 6.378 -8.026 1.00 0.00 H HETATM 825 O HOH C 15 21.545 -1.804 -13.790 1.00 49.07 O HETATM 826 H1 HOH C 15 21.496 -2.647 -14.243 1.00 0.00 H HETATM 827 H2 HOH C 15 20.714 -1.364 -13.979 1.00 0.00 H HETATM 828 O HOH C 16 22.569 8.158 -11.409 1.00 46.71 O HETATM 829 H1 HOH C 16 22.403 7.556 -10.690 1.00 0.00 H HETATM 830 H2 HOH C 16 22.970 8.920 -10.966 1.00 0.00 H HETATM 831 O HOH C 18 7.205 11.385 12.307 1.00 55.74 O HETATM 832 H1 HOH C 18 8.081 11.402 11.900 1.00 0.00 H HETATM 833 H2 HOH C 18 6.937 12.318 12.282 1.00 0.00 H HETATM 834 O HOH C 19 9.847 10.295 -2.390 1.00 38.62 O HETATM 835 H1 HOH C 19 8.917 10.375 -2.193 1.00 0.00 H HETATM 836 H2 HOH C 19 10.216 9.724 -1.732 1.00 0.00 H HETATM 837 O HOH C 23 4.167 17.232 14.430 1.00 59.26 O HETATM 838 H1 HOH C 23 3.234 17.266 14.255 1.00 0.00 H HETATM 839 H2 HOH C 23 4.325 17.835 15.160 1.00 0.00 H HETATM 840 O HOH C 24 7.289 13.019 7.362 1.00 59.36 O HETATM 841 H1 HOH C 24 6.985 13.870 7.006 1.00 0.00 H HETATM 842 H2 HOH C 24 6.571 12.413 7.174 1.00 0.00 H HETATM 843 O HOH C 25 7.898 10.616 4.187 1.00 53.34 O HETATM 844 H1 HOH C 25 8.656 10.430 4.750 1.00 0.00 H HETATM 845 H2 HOH C 25 8.245 10.424 3.311 1.00 0.00 H HETATM 846 O HOH C 26 18.700 5.086 6.487 1.00 58.77 O HETATM 847 H1 HOH C 26 19.339 4.385 6.621 1.00 0.00 H HETATM 848 H2 HOH C 26 18.262 5.154 7.320 1.00 0.00 H HETATM 849 O HOH C 27 14.706 8.287 -15.323 1.00 71.36 O HETATM 850 H1 HOH C 27 13.983 8.106 -15.937 1.00 0.00 H HETATM 851 H2 HOH C 27 15.493 8.205 -15.863 1.00 0.00 H HETATM 852 O HOH C 28 17.583 10.761 -18.187 1.00 49.62 O HETATM 853 H1 HOH C 28 17.448 10.166 -18.942 1.00 0.00 H HETATM 854 H2 HOH C 28 17.684 10.091 -17.473 1.00 0.00 H HETATM 855 O HOH C 39 10.937 6.573 -6.161 1.00 63.06 O HETATM 856 H1 HOH C 39 11.244 5.996 -5.478 1.00 0.00 H HETATM 857 H2 HOH C 39 11.691 7.003 -6.564 1.00 0.00 H HETATM 858 O HOH C 41 13.272 7.391 13.889 1.00 65.83 O HETATM 859 H1 HOH C 41 13.766 6.842 13.286 1.00 0.00 H HETATM 860 H2 HOH C 41 13.421 8.306 13.606 1.00 0.00 H HETATM 861 O HOH C 42 6.871 10.837 16.390 1.00 58.39 O HETATM 862 H1 HOH C 42 6.258 11.055 15.679 1.00 0.00 H HETATM 863 H2 HOH C 42 7.611 11.410 16.223 1.00 0.00 H HETATM 864 O HOH C 43 14.184 12.148 23.463 1.00 73.66 O HETATM 865 H1 HOH C 43 14.543 11.552 22.797 1.00 0.00 H HETATM 866 H2 HOH C 43 13.316 12.368 23.168 1.00 0.00 H CONECT 1 2 3 4 CONECT 2 1 CONECT 3 1 CONECT 4 1 CONECT 369 370 371 372 CONECT 370 369 CONECT 371 369 CONECT 372 369 MASTER 280 0 2 2 0 0 0 6 637 2 8 6 END