Mercurial > repos > jjohnson > opencontact
diff test-data/1AIK.pdb @ 0:d163dd7e68b5 draft
planemo upload commit cc4319cfe5715ecd2d692df8ed2476ca7539a1aa-dirty
| author | jjohnson |
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| date | Thu, 16 May 2019 11:27:07 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/1AIK.pdb Thu May 16 11:27:07 2019 -0400 @@ -0,0 +1,1224 @@ +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