USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 312 hydrogens (0 hets) HEADER VIRAL PROTEIN 01-FEB-07 2JNR TITLE DISCOVERY AND OPTIMIZATION OF A NATURAL HIV-1 ENTRY TITLE 2 INHIBITOR TARGETING THE GP41 FUSION PEPTIDE COMPND MOL_ID: 1; COMPND 2 MOLECULE: VIR165; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: ENV POLYPROTEIN; COMPND 7 CHAIN: B; COMPND 8 SYNONYM: FP1-23; COMPND 9 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: VIR-165 IS A MODIFIED FORM OF THE VIRUS- SOURCE 4 INHIBITORY PEPTIDE (VIRIP) WHICH NATURALLY OCCURS IN HUMAN SOURCE 5 PLASMA.; SOURCE 6 MOL_ID: 2; SOURCE 7 SYNTHETIC: YES KEYWDS PEPTIDE COMPLEX, VIRAL PROTEIN EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR J.MUNCH,L.STANDKER,K.ADERMANN,A.SCHULZ,S.POHLMANN,C.CHAIPAN, AUTHOR 2 T.BIET,T.PETERS,B.MEYER,D.WILHELM,H.LU,W.JING,S.JIANG, AUTHOR 3 W.FORSSMANN,F.KIRCHHOFF REVDAT 2 24-FEB-09 2JNR 1 VERSN REVDAT 1 08-MAY-07 2JNR 0 JRNL AUTH J.MUNCH,L.STANDKER,K.ADERMANN,A.SCHULZ,M.SCHINDLER, JRNL AUTH 2 R.CHINNADURAI,S.POHLMANN,C.CHAIPAN,T.BIET,T.PETERS, JRNL AUTH 3 B.MEYER,D.WILHELM,H.LU,W.JING,S.JIANG, JRNL AUTH 4 W.G.FORSSMANN,F.KIRCHHOFF JRNL TITL DISCOVERY AND OPTIMIZATION OF A NATURAL HIV-1 JRNL TITL 2 ENTRY INHIBITOR TARGETING THE GP41 FUSION PEPTIDE. JRNL REF CELL(CAMBRIDGE,MASS.) V. 129 263 2007 JRNL REFN ISSN 0092-8674 JRNL PMID 17448989 JRNL DOI 10.1016/J.CELL.2007.02.042 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : SYBYL REMARK 3 AUTHORS : TRIPOS REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2JNR COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-FEB-07. REMARK 100 THE RCSB ID CODE IS RCSB100063. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 4.7 REMARK 210 IONIC STRENGTH : 0 REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 0.75 MM VIR165, 0.75 MM FP1- REMARK 210 23, 3%DMSO ADDED, 90% H2O/10% REMARK 210 D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D 1H-1H NOESY, 2D DQF-COSY, REMARK 210 2D 1H-1H TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 700 MHZ, 500 MHZ, 250 MHZ REMARK 210 SPECTROMETER MODEL : DRX, DPX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 1 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : ALL CALCULATED STRUCTURES REMARK 210 SUBMITTED REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. 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 GLU A 2 CD GLU A 2 OE1 0.124 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 PHE A 14 CB - CG - CD1 ANGL. DEV. = -5.0 DEGREES REMARK 500 VAL A 19 CB - CA - C ANGL. DEV. = -13.0 DEGREES REMARK 500 PHE B 108 CG - CD2 - CE2 ANGL. DEV. = 8.4 DEGREES REMARK 500 PHE B 108 CZ - CE2 - CD2 ANGL. DEV. = -8.8 DEGREES REMARK 500 LEU B 109 CA - C - N ANGL. DEV. = 12.2 DEGREES REMARK 500 PHE B 111 CB - CG - CD2 ANGL. DEV. = -4.4 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 ILE A 4 110.84 -160.70 REMARK 500 PRO A 5 34.56 -83.87 REMARK 500 CYS A 6 -92.15 -168.27 REMARK 500 SER A 7 -47.27 93.54 REMARK 500 ILE A 8 -82.20 -95.00 REMARK 500 PRO A 10 94.80 -62.45 REMARK 500 PHE A 12 59.66 -148.81 REMARK 500 ALA A 13 -46.54 91.12 REMARK 500 PHE A 14 39.19 -150.88 REMARK 500 ASN A 15 -65.53 -99.11 REMARK 500 LYS A 16 71.48 44.59 REMARK 500 PHE A 18 82.92 -156.33 REMARK 500 LEU B 107 48.37 -87.13 REMARK 500 PHE B 108 91.35 13.77 REMARK 500 LEU B 109 -35.80 71.52 REMARK 500 ALA B 114 40.91 -159.17 REMARK 500 ALA B 115 -43.32 -166.25 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 PHE A 14 0.08 SIDE_CHAIN REMARK 500 PHE A 18 0.09 SIDE_CHAIN REMARK 500 PHE B 108 0.08 SIDE_CHAIN REMARK 500 PHE B 111 0.10 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 999 REMARK 999 SEQUENCE REMARK 999 THE AUTHOR STATES THAT VIR-165 IS A MODIFIED FORM OF REMARK 999 VIRUS-INHIBITORY PEPTIDE, VIRIP WHICH CORRESPONDS EXACTLY REMARK 999 TO RESIDUES 353-372 OF HUMAN ALPHA1-ANTITRYPSIN (UNP REMARK 999 ENTRY P01009). VIR-165 (LEAIPCSIPPCFAFNKPFVF) DIFFERS REMARK 999 FROM VIRIP (LEAIPMSIPPEVKFNKPFVF) BY THREE AMINO ACID REMARK 999 CHANGES THAT ENHANCE ITS ABILITY TO INHIBIT INFECTION BY REMARK 999 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (HIV-1). DBREF 2JNR B 101 123 UNP Q72502 Q72502_9HIV1 510 532 DBREF 2JNR A 1 20 PDB 2JNR 2JNR 1 20 SEQADV 2JNR ARG B 122 UNP Q72502 ALA 531 ENGINEERED SEQRES 1 A 20 LEU GLU ALA ILE PRO CYS SER ILE PRO PRO CYS PHE ALA SEQRES 2 A 20 PHE ASN LYS PRO PHE VAL PHE SEQRES 1 B 23 ALA VAL GLY ILE GLY ALA LEU PHE LEU GLY PHE LEU GLY SEQRES 2 B 23 ALA ALA GLY SER THR MET GLY ALA ARG SER SSBOND *** CYS A 6 CYS A 11 1555 1555 2.03 CISPEP 1 PHE A 18 VAL A 19 0 -0.80 CISPEP 2 GLY B 113 ALA B 114 0 16.87 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 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 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -0.618 K(o=-0.62,f=-3.4!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 117 SER OG : rot 170:sc= -0.136 USER MOD Single : B 118 THR OG1 : rot 180:sc= -0.0166 USER MOD Single : B 119 MET CE :methyl -173:sc= 0 (180deg=-0.0456) USER MOD Single : B 123 SER OG : rot -76:sc= 0.229 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -13.317 -7.655 6.604 1.00 -0.38 N ATOM 2 CA LEU A 1 -12.926 -6.715 7.605 1.00 0.09 C ATOM 3 C LEU A 1 -11.420 -6.786 7.862 1.00 0.23 C ATOM 4 O LEU A 1 -10.799 -5.814 7.497 1.00 -0.27 O ATOM 5 CB LEU A 1 -13.774 -7.085 8.849 1.00 -0.02 C ATOM 6 CG LEU A 1 -13.815 -6.167 10.078 1.00 -0.04 C ATOM 7 CD1 LEU A 1 -14.848 -6.808 11.065 1.00 -0.06 C ATOM 8 CD2 LEU A 1 -12.403 -5.986 10.829 1.00 -0.06 C ATOM 0 H1 LEU A 1 -14.343 -7.588 6.447 1.00 -0.38 H new ATOM 0 H2 LEU A 1 -12.816 -7.446 5.717 1.00 -0.38 H new ATOM 0 H3 LEU A 1 -13.077 -8.617 6.918 1.00 -0.38 H new ATOM 0 HA LEU A 1 -13.106 -5.681 7.310 1.00 0.09 H new ATOM 0 HB2 LEU A 1 -14.802 -7.210 8.509 1.00 -0.02 H new ATOM 0 HB3 LEU A 1 -13.431 -8.061 9.191 1.00 -0.02 H new ATOM 0 HG LEU A 1 -14.088 -5.165 9.747 1.00 -0.04 H new ATOM 0 HD11 LEU A 1 -14.921 -6.196 11.964 1.00 -0.06 H new ATOM 0 HD12 LEU A 1 -15.825 -6.864 10.584 1.00 -0.06 H new ATOM 0 HD13 LEU A 1 -14.519 -7.811 11.335 1.00 -0.06 H new ATOM 0 HD21 LEU A 1 -12.528 -5.322 11.684 1.00 -0.06 H new ATOM 0 HD22 LEU A 1 -12.047 -6.957 11.173 1.00 -0.06 H new ATOM 0 HD23 LEU A 1 -11.676 -5.557 10.139 1.00 -0.06 H new ATOM 21 N GLU A 2 -10.855 -7.952 8.287 1.00 -0.30 N ATOM 22 CA GLU A 2 -9.445 -8.071 8.250 1.00 0.10 C ATOM 23 C GLU A 2 -8.910 -8.282 6.923 1.00 0.23 C ATOM 24 O GLU A 2 -7.963 -7.603 6.532 1.00 -0.27 O ATOM 25 CB GLU A 2 -8.933 -9.214 9.136 1.00 -0.02 C ATOM 26 CG GLU A 2 -7.355 -9.312 9.290 1.00 0.00 C ATOM 27 CD GLU A 2 -6.575 -8.129 9.857 1.00 0.10 C ATOM 28 OE1 GLU A 2 -5.664 -7.479 9.056 1.00 -0.36 O ATOM 29 OE2 GLU A 2 -6.851 -7.766 10.997 1.00 -0.53 O ATOM 0 H GLU A 2 -11.362 -8.765 8.637 1.00 -0.30 H new ATOM 0 HA GLU A 2 -9.096 -7.109 8.624 1.00 0.10 H new ATOM 0 HB2 GLU A 2 -9.370 -9.104 10.128 1.00 -0.02 H new ATOM 0 HB3 GLU A 2 -9.299 -10.157 8.729 1.00 -0.02 H new ATOM 0 HG2 GLU A 2 -7.143 -10.175 9.921 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -6.945 -9.530 8.304 1.00 0.00 H new ATOM 37 N ALA A 3 -9.597 -9.137 6.159 1.00 -0.30 N ATOM 38 CA ALA A 3 -9.319 -9.453 4.739 1.00 0.10 C ATOM 39 C ALA A 3 -9.185 -8.213 3.848 1.00 0.23 C ATOM 40 O ALA A 3 -8.223 -7.999 3.142 1.00 -0.27 O ATOM 41 CB ALA A 3 -10.468 -10.282 4.048 1.00 -0.04 C ATOM 0 H ALA A 3 -10.398 -9.654 6.521 1.00 -0.30 H new ATOM 0 HA ALA A 3 -8.386 -10.012 4.808 1.00 0.10 H new ATOM 0 HB1 ALA A 3 -10.201 -10.479 3.010 1.00 -0.04 H new ATOM 0 HB2 ALA A 3 -10.602 -11.227 4.574 1.00 -0.04 H new ATOM 0 HB3 ALA A 3 -11.397 -9.714 4.081 1.00 -0.04 H new ATOM 47 N ILE A 4 -10.212 -7.318 3.972 1.00 -0.30 N ATOM 48 CA ILE A 4 -10.309 -6.078 3.192 1.00 0.10 C ATOM 49 C ILE A 4 -11.247 -5.063 3.823 1.00 0.24 C ATOM 50 O ILE A 4 -12.421 -5.457 3.798 1.00 -0.27 O ATOM 51 CB ILE A 4 -10.551 -6.245 1.694 1.00 -0.02 C ATOM 52 CG1 ILE A 4 -10.362 -4.865 0.904 1.00 -0.05 C ATOM 53 CG2 ILE A 4 -11.793 -7.071 1.310 1.00 -0.06 C ATOM 54 CD1 ILE A 4 -10.865 -4.991 -0.607 1.00 -0.07 C ATOM 0 H ILE A 4 -10.988 -7.451 4.620 1.00 -0.30 H new ATOM 0 HA ILE A 4 -9.299 -5.671 3.241 1.00 0.10 H new ATOM 0 HB ILE A 4 -9.755 -6.898 1.336 1.00 -0.02 H new ATOM 0 HG12 ILE A 4 -10.916 -4.074 1.410 1.00 -0.05 H new ATOM 0 HG13 ILE A 4 -9.311 -4.576 0.917 1.00 -0.05 H new ATOM 0 HG21 ILE A 4 -11.871 -7.127 0.224 1.00 -0.06 H new ATOM 0 HG22 ILE A 4 -11.702 -8.077 1.720 1.00 -0.06 H new ATOM 0 HG23 ILE A 4 -12.686 -6.594 1.714 1.00 -0.06 H new ATOM 0 HD11 ILE A 4 -10.724 -4.039 -1.118 1.00 -0.07 H new ATOM 0 HD12 ILE A 4 -10.292 -5.765 -1.118 1.00 -0.07 H new ATOM 0 HD13 ILE A 4 -11.922 -5.255 -0.618 1.00 -0.07 H new ATOM 66 N PRO A 5 -10.859 -3.882 4.392 1.00 -0.29 N ATOM 67 CA PRO A 5 -11.819 -3.047 5.048 1.00 0.10 C ATOM 68 C PRO A 5 -12.625 -2.110 4.222 1.00 0.23 C ATOM 69 O PRO A 5 -12.949 -1.019 4.694 1.00 -0.27 O ATOM 70 CB PRO A 5 -10.864 -2.410 6.074 1.00 -0.02 C ATOM 71 CG PRO A 5 -9.473 -2.254 5.434 1.00 -0.04 C ATOM 72 CD PRO A 5 -9.425 -3.437 4.430 1.00 0.02 C ATOM 0 HA PRO A 5 -12.682 -3.578 5.449 1.00 0.10 H new ATOM 0 HB2 PRO A 5 -11.244 -1.439 6.390 1.00 -0.02 H new ATOM 0 HB3 PRO A 5 -10.800 -3.033 6.966 1.00 -0.02 H new ATOM 0 HG2 PRO A 5 -9.364 -1.292 4.932 1.00 -0.04 H new ATOM 0 HG3 PRO A 5 -8.677 -2.319 6.175 1.00 -0.04 H new ATOM 0 HD2 PRO A 5 -9.070 -3.123 3.448 1.00 0.02 H new ATOM 0 HD3 PRO A 5 -8.761 -4.232 4.770 1.00 0.02 H new ATOM 80 N CYS A 6 -13.014 -2.460 2.950 1.00 -0.30 N ATOM 81 CA CYS A 6 -13.546 -1.380 2.050 1.00 0.11 C ATOM 82 C CYS A 6 -14.185 -2.014 0.811 1.00 0.23 C ATOM 83 O CYS A 6 -15.379 -2.233 0.992 1.00 -0.27 O ATOM 84 CB CYS A 6 -12.303 -0.538 1.588 1.00 0.03 C ATOM 85 SG CYS A 6 -11.392 0.420 2.793 1.00 -0.09 S ATOM 0 H CYS A 6 -12.976 -3.398 2.551 1.00 -0.30 H new ATOM 0 HA CYS A 6 -14.289 -0.771 2.565 1.00 0.11 H new ATOM 0 HB2 CYS A 6 -11.600 -1.225 1.117 1.00 0.03 H new ATOM 0 HB3 CYS A 6 -12.644 0.150 0.814 1.00 0.03 H new ATOM 90 N SER A 7 -13.504 -2.242 -0.353 1.00 -0.30 N ATOM 91 CA SER A 7 -14.184 -2.710 -1.546 1.00 0.12 C ATOM 92 C SER A 7 -14.568 -1.518 -2.394 1.00 0.24 C ATOM 93 O SER A 7 -14.357 -1.520 -3.626 1.00 -0.27 O ATOM 94 CB SER A 7 -15.210 -3.864 -1.304 1.00 0.07 C ATOM 95 OG SER A 7 -14.475 -4.859 -0.618 1.00 -0.39 O ATOM 0 H SER A 7 -12.500 -2.104 -0.464 1.00 -0.30 H new ATOM 0 HA SER A 7 -13.508 -3.280 -2.183 1.00 0.12 H new ATOM 0 HB2 SER A 7 -16.060 -3.521 -0.713 1.00 0.07 H new ATOM 0 HB3 SER A 7 -15.608 -4.244 -2.245 1.00 0.07 H new ATOM 0 HG SER A 7 -15.058 -5.623 -0.427 1.00 -0.39 H new ATOM 101 N ILE A 8 -15.156 -0.462 -1.864 1.00 -0.30 N ATOM 102 CA ILE A 8 -15.548 0.684 -2.651 1.00 0.10 C ATOM 103 C ILE A 8 -14.444 1.725 -2.583 1.00 0.24 C ATOM 104 O ILE A 8 -13.772 1.775 -3.583 1.00 -0.27 O ATOM 105 CB ILE A 8 -16.941 1.023 -2.174 1.00 -0.02 C ATOM 106 CG1 ILE A 8 -17.975 -0.161 -2.514 1.00 -0.05 C ATOM 107 CG2 ILE A 8 -17.579 2.338 -2.774 1.00 -0.06 C ATOM 108 CD1 ILE A 8 -19.296 -0.128 -1.808 1.00 -0.07 C ATOM 0 H ILE A 8 -15.374 -0.378 -0.871 1.00 -0.30 H new ATOM 0 HA ILE A 8 -15.639 0.546 -3.728 1.00 0.10 H new ATOM 0 HB ILE A 8 -16.794 1.174 -1.105 1.00 -0.02 H new ATOM 0 HG12 ILE A 8 -18.163 -0.150 -3.588 1.00 -0.05 H new ATOM 0 HG13 ILE A 8 -17.491 -1.111 -2.285 1.00 -0.05 H new ATOM 0 HG21 ILE A 8 -18.578 2.479 -2.360 1.00 -0.06 H new ATOM 0 HG22 ILE A 8 -16.955 3.195 -2.518 1.00 -0.06 H new ATOM 0 HG23 ILE A 8 -17.645 2.248 -3.858 1.00 -0.06 H new ATOM 0 HD11 ILE A 8 -19.899 -0.979 -2.125 1.00 -0.07 H new ATOM 0 HD12 ILE A 8 -19.134 -0.178 -0.731 1.00 -0.07 H new ATOM 0 HD13 ILE A 8 -19.817 0.797 -2.054 1.00 -0.07 H new ATOM 120 N PRO A 9 -14.208 2.641 -1.615 1.00 -0.29 N ATOM 121 CA PRO A 9 -13.235 3.743 -1.878 1.00 0.10 C ATOM 122 C PRO A 9 -11.871 3.208 -2.219 1.00 0.24 C ATOM 123 O PRO A 9 -11.556 2.060 -1.919 1.00 -0.27 O ATOM 124 CB PRO A 9 -13.406 4.508 -0.553 1.00 -0.02 C ATOM 125 CG PRO A 9 -13.622 3.350 0.400 1.00 -0.04 C ATOM 126 CD PRO A 9 -14.700 2.503 -0.272 1.00 0.02 C ATOM 0 HA PRO A 9 -13.390 4.383 -2.747 1.00 0.10 H new ATOM 0 HB2 PRO A 9 -12.526 5.098 -0.297 1.00 -0.02 H new ATOM 0 HB3 PRO A 9 -14.254 5.193 -0.575 1.00 -0.02 H new ATOM 0 HG2 PRO A 9 -12.704 2.781 0.549 1.00 -0.04 H new ATOM 0 HG3 PRO A 9 -13.944 3.698 1.382 1.00 -0.04 H new ATOM 0 HD2 PRO A 9 -14.717 1.470 0.077 1.00 0.02 H new ATOM 0 HD3 PRO A 9 -15.706 2.901 -0.139 1.00 0.02 H new ATOM 134 N PRO A 10 -10.895 3.925 -2.827 1.00 -0.29 N ATOM 135 CA PRO A 10 -9.649 3.365 -3.211 1.00 0.10 C ATOM 136 C PRO A 10 -8.884 2.869 -2.005 1.00 0.23 C ATOM 137 O PRO A 10 -8.300 3.721 -1.347 1.00 -0.27 O ATOM 138 CB PRO A 10 -8.882 4.590 -3.786 1.00 -0.02 C ATOM 139 CG PRO A 10 -9.661 5.851 -3.279 1.00 -0.04 C ATOM 140 CD PRO A 10 -11.126 5.339 -3.054 1.00 0.02 C ATOM 0 HA PRO A 10 -9.768 2.526 -3.897 1.00 0.10 H new ATOM 0 HB2 PRO A 10 -7.848 4.603 -3.440 1.00 -0.02 H new ATOM 0 HB3 PRO A 10 -8.854 4.559 -4.875 1.00 -0.02 H new ATOM 0 HG2 PRO A 10 -9.230 6.240 -2.357 1.00 -0.04 H new ATOM 0 HG3 PRO A 10 -9.630 6.658 -4.011 1.00 -0.04 H new ATOM 0 HD2 PRO A 10 -11.604 5.821 -2.201 1.00 0.02 H new ATOM 0 HD3 PRO A 10 -11.763 5.519 -3.920 1.00 0.02 H new ATOM 148 N CYS A 11 -8.968 1.557 -1.622 1.00 -0.30 N ATOM 149 CA CYS A 11 -8.361 0.921 -0.426 1.00 0.11 C ATOM 150 C CYS A 11 -7.386 -0.157 -0.869 1.00 0.23 C ATOM 151 O CYS A 11 -7.562 -0.571 -2.003 1.00 -0.27 O ATOM 152 CB CYS A 11 -9.454 0.261 0.505 1.00 0.03 C ATOM 153 SG CYS A 11 -10.316 1.527 1.469 1.00 -0.09 S ATOM 0 H CYS A 11 -9.494 0.883 -2.178 1.00 -0.30 H new ATOM 0 HA CYS A 11 -7.850 1.699 0.140 1.00 0.11 H new ATOM 0 HB2 CYS A 11 -10.170 -0.293 -0.102 1.00 0.03 H new ATOM 0 HB3 CYS A 11 -8.983 -0.457 1.176 1.00 0.03 H new ATOM 158 N PHE A 12 -6.380 -0.614 -0.037 1.00 -0.30 N ATOM 159 CA PHE A 12 -5.465 -1.596 -0.517 1.00 0.10 C ATOM 160 C PHE A 12 -5.092 -2.388 0.707 1.00 0.23 C ATOM 161 O PHE A 12 -3.895 -2.497 0.901 1.00 -0.27 O ATOM 162 CB PHE A 12 -4.255 -0.913 -1.242 1.00 0.00 C ATOM 163 CG PHE A 12 -4.768 -0.194 -2.506 1.00 -0.05 C ATOM 164 CD1 PHE A 12 -4.959 -0.894 -3.678 1.00 -0.06 C ATOM 165 CD2 PHE A 12 -5.047 1.183 -2.547 1.00 -0.06 C ATOM 166 CE1 PHE A 12 -5.424 -0.261 -4.853 1.00 -0.06 C ATOM 167 CE2 PHE A 12 -5.429 1.860 -3.715 1.00 -0.06 C ATOM 168 CZ PHE A 12 -5.716 1.068 -4.823 1.00 -0.06 C ATOM 0 H PHE A 12 -6.226 -0.303 0.922 1.00 -0.30 H new ATOM 0 HA PHE A 12 -5.883 -2.257 -1.276 1.00 0.10 H new ATOM 0 HB2 PHE A 12 -3.769 -0.201 -0.575 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.507 -1.659 -1.511 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.748 -1.953 -3.699 1.00 -0.06 H new ATOM 0 HD2 PHE A 12 -4.963 1.750 -1.631 1.00 -0.06 H new ATOM 0 HE1 PHE A 12 -5.546 -0.826 -5.765 1.00 -0.06 H new ATOM 0 HE2 PHE A 12 -5.497 2.937 -3.752 1.00 -0.06 H new ATOM 0 HZ PHE A 12 -6.184 1.521 -5.684 1.00 -0.06 H new ATOM 178 N ALA A 13 -6.082 -3.030 1.397 1.00 -0.30 N ATOM 179 CA ALA A 13 -5.750 -3.907 2.636 1.00 0.10 C ATOM 180 C ALA A 13 -5.783 -3.176 3.965 1.00 0.23 C ATOM 181 O ALA A 13 -6.490 -3.566 4.832 1.00 -0.27 O ATOM 182 CB ALA A 13 -4.529 -4.808 2.431 1.00 -0.04 C ATOM 0 H ALA A 13 -7.073 -2.983 1.159 1.00 -0.30 H new ATOM 0 HA ALA A 13 -6.593 -4.593 2.719 1.00 0.10 H new ATOM 0 HB1 ALA A 13 -4.353 -5.393 3.334 1.00 -0.04 H new ATOM 0 HB2 ALA A 13 -4.710 -5.480 1.592 1.00 -0.04 H new ATOM 0 HB3 ALA A 13 -3.654 -4.193 2.221 1.00 -0.04 H new ATOM 188 N PHE A 14 -5.184 -1.978 4.127 1.00 -0.30 N ATOM 189 CA PHE A 14 -5.180 -1.288 5.441 1.00 0.10 C ATOM 190 C PHE A 14 -5.125 0.268 5.253 1.00 0.23 C ATOM 191 O PHE A 14 -4.423 0.829 6.027 1.00 -0.27 O ATOM 192 CB PHE A 14 -4.169 -1.851 6.492 1.00 0.00 C ATOM 193 CG PHE A 14 -4.269 -3.380 6.545 1.00 -0.05 C ATOM 194 CD1 PHE A 14 -5.373 -3.892 7.222 1.00 -0.06 C ATOM 195 CD2 PHE A 14 -3.333 -4.236 6.043 1.00 -0.06 C ATOM 196 CE1 PHE A 14 -5.689 -5.244 7.215 1.00 -0.06 C ATOM 197 CE2 PHE A 14 -3.409 -5.603 6.293 1.00 -0.06 C ATOM 198 CZ PHE A 14 -4.689 -6.098 6.658 1.00 -0.06 C ATOM 0 H PHE A 14 -4.704 -1.473 3.382 1.00 -0.30 H new ATOM 0 HA PHE A 14 -6.136 -1.523 5.909 1.00 0.10 H new ATOM 0 HB2 PHE A 14 -3.154 -1.553 6.229 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.380 -1.430 7.475 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.007 -3.213 7.773 1.00 -0.06 H new ATOM 0 HD2 PHE A 14 -2.523 -3.848 5.444 1.00 -0.06 H new ATOM 0 HE1 PHE A 14 -6.623 -5.622 7.603 1.00 -0.06 H new ATOM 0 HE2 PHE A 14 -2.547 -6.248 6.214 1.00 -0.06 H new ATOM 0 HZ PHE A 14 -4.911 -7.145 6.511 1.00 -0.06 H new ATOM 208 N ASN A 15 -5.819 0.913 4.266 1.00 -0.30 N ATOM 209 CA ASN A 15 -5.835 2.349 4.158 1.00 0.11 C ATOM 210 C ASN A 15 -7.147 2.749 4.800 1.00 0.23 C ATOM 211 O ASN A 15 -7.033 3.505 5.764 1.00 -0.27 O ATOM 212 CB ASN A 15 -5.850 2.821 2.717 1.00 0.05 C ATOM 213 CG ASN A 15 -4.602 2.351 2.077 1.00 0.21 C ATOM 214 OD1 ASN A 15 -4.576 1.423 1.293 1.00 -0.28 O ATOM 215 ND2 ASN A 15 -3.489 3.041 2.464 1.00 -0.33 N ATOM 0 H ASN A 15 -6.364 0.433 3.550 1.00 -0.30 H new ATOM 0 HA ASN A 15 -4.948 2.781 4.621 1.00 0.11 H new ATOM 0 HB2 ASN A 15 -6.721 2.425 2.194 1.00 0.05 H new ATOM 0 HB3 ASN A 15 -5.917 3.908 2.671 1.00 0.05 H new ATOM 0 HD21 ASN A 15 -2.575 2.785 2.091 1.00 -0.33 H new ATOM 0 HD22 ASN A 15 -3.572 3.812 3.126 1.00 -0.33 H new ATOM 222 N LYS A 16 -8.451 2.439 4.317 1.00 -0.30 N ATOM 223 CA LYS A 16 -9.658 3.102 4.741 1.00 0.10 C ATOM 224 C LYS A 16 -9.376 4.647 4.768 1.00 0.24 C ATOM 225 O LYS A 16 -9.073 5.065 5.848 1.00 -0.27 O ATOM 226 CB LYS A 16 -10.099 2.458 6.091 1.00 -0.03 C ATOM 227 CG LYS A 16 -11.475 2.990 6.708 1.00 -0.05 C ATOM 228 CD LYS A 16 -12.718 2.264 6.025 1.00 -0.01 C ATOM 229 CE LYS A 16 -14.103 2.769 6.573 1.00 -0.04 C ATOM 230 NZ LYS A 16 -15.106 2.022 5.815 1.00 0.22 N ATOM 0 H LYS A 16 -8.619 1.710 3.623 1.00 -0.30 H new ATOM 0 HA LYS A 16 -10.503 2.975 4.064 1.00 0.10 H new ATOM 0 HB2 LYS A 16 -10.182 1.381 5.946 1.00 -0.03 H new ATOM 0 HB3 LYS A 16 -9.309 2.622 6.824 1.00 -0.03 H new ATOM 0 HG2 LYS A 16 -11.490 2.812 7.783 1.00 -0.05 H new ATOM 0 HG3 LYS A 16 -11.552 4.067 6.562 1.00 -0.05 H new ATOM 0 HD2 LYS A 16 -12.679 2.426 4.948 1.00 -0.01 H new ATOM 0 HD3 LYS A 16 -12.639 1.189 6.189 1.00 -0.01 H new ATOM 0 HE2 LYS A 16 -14.196 2.581 7.643 1.00 -0.04 H new ATOM 0 HE3 LYS A 16 -14.217 3.843 6.427 1.00 -0.04 H new ATOM 0 HZ1 LYS A 16 -16.057 2.305 6.125 1.00 0.22 H new ATOM 0 HZ2 LYS A 16 -14.998 2.226 4.801 1.00 0.22 H new ATOM 0 HZ3 LYS A 16 -14.977 1.003 5.979 1.00 0.22 H new ATOM 244 N PRO A 17 -9.227 5.369 3.623 1.00 -0.29 N ATOM 245 CA PRO A 17 -8.459 6.644 3.732 1.00 0.10 C ATOM 246 C PRO A 17 -8.754 7.683 4.769 1.00 0.23 C ATOM 247 O PRO A 17 -9.923 7.772 5.107 1.00 -0.27 O ATOM 248 CB PRO A 17 -8.807 7.196 2.304 1.00 -0.02 C ATOM 249 CG PRO A 17 -8.993 5.963 1.378 1.00 -0.04 C ATOM 250 CD PRO A 17 -9.542 4.872 2.313 1.00 0.02 C ATOM 0 HA PRO A 17 -7.437 6.435 4.049 1.00 0.10 H new ATOM 0 HB2 PRO A 17 -9.715 7.798 2.333 1.00 -0.02 H new ATOM 0 HB3 PRO A 17 -8.010 7.840 1.934 1.00 -0.02 H new ATOM 0 HG2 PRO A 17 -9.686 6.176 0.564 1.00 -0.04 H new ATOM 0 HG3 PRO A 17 -8.050 5.660 0.923 1.00 -0.04 H new ATOM 0 HD2 PRO A 17 -10.615 4.734 2.183 1.00 0.02 H new ATOM 0 HD3 PRO A 17 -9.071 3.907 2.125 1.00 0.02 H new ATOM 258 N PHE A 18 -7.811 8.521 5.261 1.00 -0.30 N ATOM 259 CA PHE A 18 -8.290 9.606 6.092 1.00 0.10 C ATOM 260 C PHE A 18 -7.175 10.578 5.935 1.00 0.23 C ATOM 261 O PHE A 18 -6.309 10.630 6.758 1.00 -0.27 O ATOM 262 CB PHE A 18 -8.267 9.162 7.584 1.00 0.00 C ATOM 263 CG PHE A 18 -9.370 8.080 7.903 1.00 -0.05 C ATOM 264 CD1 PHE A 18 -10.700 8.426 7.727 1.00 -0.06 C ATOM 265 CD2 PHE A 18 -9.034 6.872 8.517 1.00 -0.06 C ATOM 266 CE1 PHE A 18 -11.669 7.408 7.732 1.00 -0.06 C ATOM 267 CE2 PHE A 18 -10.006 5.925 8.574 1.00 -0.06 C ATOM 268 CZ PHE A 18 -11.332 6.162 8.208 1.00 -0.06 C ATOM 0 H PHE A 18 -6.804 8.465 5.106 1.00 -0.30 H new ATOM 0 HA PHE A 18 -9.291 9.954 5.837 1.00 0.10 H new ATOM 0 HB2 PHE A 18 -7.284 8.758 7.825 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -8.419 10.032 8.222 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -10.987 9.458 7.589 1.00 -0.06 H new ATOM 0 HD2 PHE A 18 -8.050 6.699 8.926 1.00 -0.06 H new ATOM 0 HE1 PHE A 18 -12.667 7.602 7.366 1.00 -0.06 H new ATOM 0 HE2 PHE A 18 -9.739 4.938 8.920 1.00 -0.06 H new ATOM 0 HZ PHE A 18 -12.077 5.385 8.296 1.00 -0.06 H new ATOM 278 N VAL A 19 -7.202 11.380 4.808 1.00 -0.30 N ATOM 279 CA VAL A 19 -8.238 11.312 3.776 1.00 0.10 C ATOM 280 C VAL A 19 -7.734 11.590 2.366 1.00 0.23 C ATOM 281 O VAL A 19 -6.763 12.337 2.220 1.00 -0.27 O ATOM 282 CB VAL A 19 -9.129 12.585 3.955 1.00 -0.02 C ATOM 283 CG1 VAL A 19 -10.397 12.508 3.094 1.00 -0.06 C ATOM 284 CG2 VAL A 19 -9.662 12.815 5.461 1.00 -0.06 C ATOM 0 H VAL A 19 -6.490 12.085 4.617 1.00 -0.30 H new ATOM 0 HA VAL A 19 -8.683 10.322 3.877 1.00 0.10 H new ATOM 0 HB VAL A 19 -8.466 13.400 3.664 1.00 -0.02 H new ATOM 0 HG11 VAL A 19 -10.993 13.408 3.243 1.00 -0.06 H new ATOM 0 HG12 VAL A 19 -10.119 12.426 2.043 1.00 -0.06 H new ATOM 0 HG13 VAL A 19 -10.981 11.634 3.384 1.00 -0.06 H new ATOM 0 HG21 VAL A 19 -10.271 13.718 5.497 1.00 -0.06 H new ATOM 0 HG22 VAL A 19 -10.263 11.959 5.769 1.00 -0.06 H new ATOM 0 HG23 VAL A 19 -8.812 12.923 6.135 1.00 -0.06 H new ATOM 294 N PHE A 20 -8.412 10.996 1.341 1.00 -0.30 N ATOM 295 CA PHE A 20 -7.843 11.067 -0.014 1.00 0.11 C ATOM 296 C PHE A 20 -8.866 10.538 -1.088 1.00 0.28 C ATOM 297 O PHE A 20 -9.627 11.260 -1.742 1.00 -0.26 O ATOM 298 CB PHE A 20 -6.612 10.181 -0.096 1.00 0.00 C ATOM 299 CG PHE A 20 -5.671 10.573 -1.267 1.00 -0.05 C ATOM 300 CD1 PHE A 20 -4.657 11.546 -1.096 1.00 -0.06 C ATOM 301 CD2 PHE A 20 -5.770 9.896 -2.486 1.00 -0.06 C ATOM 302 CE1 PHE A 20 -3.758 11.771 -2.131 1.00 -0.06 C ATOM 303 CE2 PHE A 20 -4.923 10.283 -3.534 1.00 -0.06 C ATOM 304 CZ PHE A 20 -3.844 11.162 -3.367 1.00 -0.06 C ATOM 305 OXT PHE A 20 -8.938 9.250 -1.191 1.00 -0.33 O ATOM 0 H PHE A 20 -9.297 10.496 1.427 1.00 -0.30 H new ATOM 0 HA PHE A 20 -7.599 12.111 -0.213 1.00 0.11 H new ATOM 0 HB2 PHE A 20 -6.062 10.242 0.843 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.923 9.143 -0.217 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -4.583 12.105 -0.175 1.00 -0.06 H new ATOM 0 HD2 PHE A 20 -6.482 9.094 -2.617 1.00 -0.06 H new ATOM 0 HE1 PHE A 20 -2.946 12.462 -1.959 1.00 -0.06 H new ATOM 0 HE2 PHE A 20 -5.111 9.884 -4.520 1.00 -0.06 H new ATOM 0 HZ PHE A 20 -3.128 11.350 -4.153 1.00 -0.06 H new TER 316 PHE A 20 ATOM 317 N ALA B 101 2.120 -5.774 11.474 1.00 -0.38 N ATOM 318 CA ALA B 101 1.415 -4.804 12.301 1.00 0.09 C ATOM 319 C ALA B 101 -0.012 -5.335 12.277 1.00 0.23 C ATOM 320 O ALA B 101 -0.316 -5.986 11.279 1.00 -0.27 O ATOM 321 CB ALA B 101 1.369 -3.370 11.633 1.00 -0.04 C ATOM 0 HA ALA B 101 1.884 -4.698 13.279 1.00 0.09 H new ATOM 0 HB1 ALA B 101 0.833 -2.681 12.286 1.00 -0.04 H new ATOM 0 HB2 ALA B 101 2.385 -3.008 11.479 1.00 -0.04 H new ATOM 0 HB3 ALA B 101 0.856 -3.432 10.673 1.00 -0.04 H new ATOM 328 N VAL B 102 -0.833 -5.121 13.312 1.00 -0.30 N ATOM 329 CA VAL B 102 -2.182 -5.731 13.291 1.00 0.10 C ATOM 330 C VAL B 102 -2.800 -5.284 12.027 1.00 0.23 C ATOM 331 O VAL B 102 -3.377 -5.990 11.261 1.00 -0.27 O ATOM 332 CB VAL B 102 -3.170 -5.518 14.487 1.00 -0.02 C ATOM 333 CG1 VAL B 102 -3.525 -4.057 14.751 1.00 -0.06 C ATOM 334 CG2 VAL B 102 -4.382 -6.458 14.363 1.00 -0.06 C ATOM 0 H VAL B 102 -0.612 -4.562 14.136 1.00 -0.30 H new ATOM 0 HA VAL B 102 -2.008 -6.802 13.390 1.00 0.10 H new ATOM 0 HB VAL B 102 -2.642 -5.803 15.397 1.00 -0.02 H new ATOM 0 HG11 VAL B 102 -4.213 -3.996 15.594 1.00 -0.06 H new ATOM 0 HG12 VAL B 102 -2.618 -3.498 14.982 1.00 -0.06 H new ATOM 0 HG13 VAL B 102 -3.998 -3.632 13.866 1.00 -0.06 H new ATOM 0 HG21 VAL B 102 -5.057 -6.295 15.203 1.00 -0.06 H new ATOM 0 HG22 VAL B 102 -4.908 -6.253 13.430 1.00 -0.06 H new ATOM 0 HG23 VAL B 102 -4.041 -7.493 14.367 1.00 -0.06 H new ATOM 344 N GLY B 103 -2.739 -4.022 11.738 1.00 -0.31 N ATOM 345 CA GLY B 103 -3.498 -3.356 10.643 1.00 0.09 C ATOM 346 C GLY B 103 -3.827 -1.839 10.854 1.00 0.23 C ATOM 347 O GLY B 103 -2.864 -1.086 10.946 1.00 -0.27 O ATOM 0 H GLY B 103 -2.147 -3.374 12.258 1.00 -0.31 H new ATOM 0 HA2 GLY B 103 -2.928 -3.458 9.720 1.00 0.09 H new ATOM 0 HA3 GLY B 103 -4.435 -3.893 10.500 1.00 0.09 H new ATOM 351 N ILE B 104 -5.099 -1.387 10.901 1.00 -0.30 N ATOM 352 CA ILE B 104 -5.345 -0.009 11.316 1.00 0.10 C ATOM 353 C ILE B 104 -5.223 0.001 12.802 1.00 0.23 C ATOM 354 O ILE B 104 -5.633 -0.931 13.515 1.00 -0.27 O ATOM 355 CB ILE B 104 -6.770 0.490 10.880 1.00 -0.02 C ATOM 356 CG1 ILE B 104 -7.068 0.310 9.339 1.00 -0.05 C ATOM 357 CG2 ILE B 104 -6.906 1.914 11.398 1.00 -0.06 C ATOM 358 CD1 ILE B 104 -6.310 1.266 8.500 1.00 -0.07 C ATOM 0 H ILE B 104 -5.928 -1.933 10.667 1.00 -0.30 H new ATOM 0 HA ILE B 104 -4.631 0.665 10.843 1.00 0.10 H new ATOM 0 HB ILE B 104 -7.547 -0.134 11.322 1.00 -0.02 H new ATOM 0 HG12 ILE B 104 -6.818 -0.708 9.040 1.00 -0.05 H new ATOM 0 HG13 ILE B 104 -8.135 0.442 9.161 1.00 -0.05 H new ATOM 0 HG21 ILE B 104 -7.883 2.310 11.121 1.00 -0.06 H new ATOM 0 HG22 ILE B 104 -6.808 1.917 12.484 1.00 -0.06 H new ATOM 0 HG23 ILE B 104 -6.125 2.536 10.961 1.00 -0.06 H new ATOM 0 HD11 ILE B 104 -6.551 1.099 7.450 1.00 -0.07 H new ATOM 0 HD12 ILE B 104 -6.579 2.285 8.777 1.00 -0.07 H new ATOM 0 HD13 ILE B 104 -5.241 1.118 8.655 1.00 -0.07 H new ATOM 370 N GLY B 105 -4.804 1.105 13.442 1.00 -0.31 N ATOM 371 CA GLY B 105 -4.757 1.231 14.901 1.00 0.09 C ATOM 372 C GLY B 105 -3.322 1.107 15.317 1.00 0.23 C ATOM 373 O GLY B 105 -2.846 2.185 15.630 1.00 -0.27 O ATOM 0 H GLY B 105 -4.486 1.941 12.953 1.00 -0.31 H new ATOM 0 HA2 GLY B 105 -5.166 2.191 15.216 1.00 0.09 H new ATOM 0 HA3 GLY B 105 -5.361 0.456 15.373 1.00 0.09 H new ATOM 377 N ALA B 106 -2.666 -0.083 15.085 1.00 -0.30 N ATOM 378 CA ALA B 106 -1.271 -0.091 15.291 1.00 0.10 C ATOM 379 C ALA B 106 -0.729 0.922 14.314 1.00 0.23 C ATOM 380 O ALA B 106 0.122 1.733 14.666 1.00 -0.27 O ATOM 381 CB ALA B 106 -0.552 -1.410 15.071 1.00 -0.04 C ATOM 0 H ALA B 106 -3.090 -0.959 14.779 1.00 -0.30 H new ATOM 0 HA ALA B 106 -1.096 0.124 16.345 1.00 0.10 H new ATOM 0 HB1 ALA B 106 0.513 -1.280 15.262 1.00 -0.04 H new ATOM 0 HB2 ALA B 106 -0.954 -2.161 15.751 1.00 -0.04 H new ATOM 0 HB3 ALA B 106 -0.699 -1.737 14.042 1.00 -0.04 H new ATOM 387 N LEU B 107 -1.176 0.858 13.046 1.00 -0.30 N ATOM 388 CA LEU B 107 -0.818 1.827 11.977 1.00 0.10 C ATOM 389 C LEU B 107 -1.805 3.000 12.040 1.00 0.23 C ATOM 390 O LEU B 107 -2.296 3.397 11.027 1.00 -0.27 O ATOM 391 CB LEU B 107 -0.956 1.376 10.501 1.00 -0.02 C ATOM 392 CG LEU B 107 -0.127 0.033 10.167 1.00 -0.04 C ATOM 393 CD1 LEU B 107 -0.507 -0.471 8.736 1.00 -0.06 C ATOM 394 CD2 LEU B 107 1.462 0.321 10.223 1.00 -0.06 C ATOM 0 H LEU B 107 -1.806 0.123 12.724 1.00 -0.30 H new ATOM 0 HA LEU B 107 0.234 2.020 12.185 1.00 0.10 H new ATOM 0 HB2 LEU B 107 -2.009 1.211 10.275 1.00 -0.02 H new ATOM 0 HB3 LEU B 107 -0.613 2.179 9.849 1.00 -0.02 H new ATOM 0 HG LEU B 107 -0.377 -0.726 10.909 1.00 -0.04 H new ATOM 0 HD11 LEU B 107 0.053 -1.378 8.509 1.00 -0.06 H new ATOM 0 HD12 LEU B 107 -1.575 -0.684 8.697 1.00 -0.06 H new ATOM 0 HD13 LEU B 107 -0.264 0.298 8.003 1.00 -0.06 H new ATOM 0 HD21 LEU B 107 2.006 -0.596 9.995 1.00 -0.06 H new ATOM 0 HD22 LEU B 107 1.719 1.087 9.491 1.00 -0.06 H new ATOM 0 HD23 LEU B 107 1.734 0.666 11.220 1.00 -0.06 H new ATOM 406 N PHE B 108 -2.065 3.591 13.230 1.00 -0.30 N ATOM 407 CA PHE B 108 -2.677 4.923 13.329 1.00 0.10 C ATOM 408 C PHE B 108 -3.297 5.423 11.982 1.00 0.23 C ATOM 409 O PHE B 108 -2.620 6.205 11.306 1.00 -0.27 O ATOM 410 CB PHE B 108 -1.631 5.905 13.871 1.00 0.00 C ATOM 411 CG PHE B 108 -1.047 5.445 15.222 1.00 -0.05 C ATOM 412 CD1 PHE B 108 0.041 4.596 15.305 1.00 -0.06 C ATOM 413 CD2 PHE B 108 -1.560 5.816 16.466 1.00 -0.06 C ATOM 414 CE1 PHE B 108 0.603 4.234 16.577 1.00 -0.06 C ATOM 415 CE2 PHE B 108 -0.983 5.660 17.764 1.00 -0.06 C ATOM 416 CZ PHE B 108 0.201 4.893 17.709 1.00 -0.06 C ATOM 0 H PHE B 108 -1.858 3.160 14.131 1.00 -0.30 H new ATOM 0 HA PHE B 108 -3.519 4.859 14.018 1.00 0.10 H new ATOM 0 HB2 PHE B 108 -0.824 6.011 13.146 1.00 0.00 H new ATOM 0 HB3 PHE B 108 -2.085 6.889 13.989 1.00 0.00 H new ATOM 0 HD1 PHE B 108 0.475 4.199 14.400 1.00 -0.06 H new ATOM 0 HD2 PHE B 108 -2.531 6.288 16.444 1.00 -0.06 H new ATOM 0 HE1 PHE B 108 1.339 3.446 16.640 1.00 -0.06 H new ATOM 0 HE2 PHE B 108 -1.399 6.075 18.670 1.00 -0.06 H new ATOM 0 HZ PHE B 108 0.815 4.823 18.595 1.00 -0.06 H new ATOM 426 N LEU B 109 -4.623 5.112 11.800 1.00 -0.30 N ATOM 427 CA LEU B 109 -5.359 5.550 10.613 1.00 0.10 C ATOM 428 C LEU B 109 -4.933 4.803 9.363 1.00 0.23 C ATOM 429 O LEU B 109 -5.797 4.651 8.551 1.00 -0.27 O ATOM 430 CB LEU B 109 -5.114 7.111 10.399 1.00 -0.02 C ATOM 431 CG LEU B 109 -5.590 8.179 11.469 1.00 -0.04 C ATOM 432 CD1 LEU B 109 -7.073 8.071 11.793 1.00 -0.06 C ATOM 433 CD2 LEU B 109 -4.674 8.227 12.773 1.00 -0.06 C ATOM 0 H LEU B 109 -5.176 4.567 12.462 1.00 -0.30 H new ATOM 0 HA LEU B 109 -6.415 5.339 10.779 1.00 0.10 H new ATOM 0 HB2 LEU B 109 -4.040 7.248 10.271 1.00 -0.02 H new ATOM 0 HB3 LEU B 109 -5.585 7.379 9.453 1.00 -0.02 H new ATOM 0 HG LEU B 109 -5.455 9.147 10.987 1.00 -0.04 H new ATOM 0 HD11 LEU B 109 -7.340 8.827 12.531 1.00 -0.06 H new ATOM 0 HD12 LEU B 109 -7.656 8.228 10.885 1.00 -0.06 H new ATOM 0 HD13 LEU B 109 -7.286 7.081 12.195 1.00 -0.06 H new ATOM 0 HD21 LEU B 109 -5.059 8.980 13.461 1.00 -0.06 H new ATOM 0 HD22 LEU B 109 -4.683 7.252 13.260 1.00 -0.06 H new ATOM 0 HD23 LEU B 109 -3.652 8.482 12.491 1.00 -0.06 H new ATOM 445 N GLY B 110 -3.683 4.362 9.019 1.00 -0.31 N ATOM 446 CA GLY B 110 -3.505 3.792 7.720 1.00 0.09 C ATOM 447 C GLY B 110 -3.654 4.933 6.833 1.00 0.23 C ATOM 448 O GLY B 110 -4.546 4.894 6.011 1.00 -0.27 O ATOM 0 H GLY B 110 -2.853 4.402 9.610 1.00 -0.31 H new ATOM 0 HA2 GLY B 110 -2.525 3.326 7.616 1.00 0.09 H new ATOM 0 HA3 GLY B 110 -4.248 3.022 7.513 1.00 0.09 H new ATOM 452 N PHE B 111 -2.861 5.992 6.965 1.00 -0.30 N ATOM 453 CA PHE B 111 -3.144 7.171 6.079 1.00 0.10 C ATOM 454 C PHE B 111 -2.873 6.748 4.653 1.00 0.23 C ATOM 455 O PHE B 111 -1.788 6.267 4.452 1.00 -0.27 O ATOM 456 CB PHE B 111 -2.141 8.273 6.422 1.00 0.00 C ATOM 457 CG PHE B 111 -2.412 8.883 7.774 1.00 -0.05 C ATOM 458 CD1 PHE B 111 -3.400 9.841 7.974 1.00 -0.06 C ATOM 459 CD2 PHE B 111 -1.544 8.510 8.811 1.00 -0.06 C ATOM 460 CE1 PHE B 111 -3.540 10.475 9.226 1.00 -0.06 C ATOM 461 CE2 PHE B 111 -1.582 9.304 9.979 1.00 -0.06 C ATOM 462 CZ PHE B 111 -2.513 10.329 10.152 1.00 -0.06 C ATOM 0 H PHE B 111 -2.077 6.083 7.611 1.00 -0.30 H new ATOM 0 HA PHE B 111 -4.170 7.516 6.208 1.00 0.10 H new ATOM 0 HB2 PHE B 111 -1.131 7.862 6.405 1.00 0.00 H new ATOM 0 HB3 PHE B 111 -2.181 9.050 5.659 1.00 0.00 H new ATOM 0 HD1 PHE B 111 -4.065 10.102 7.164 1.00 -0.06 H new ATOM 0 HD2 PHE B 111 -0.882 7.661 8.721 1.00 -0.06 H new ATOM 0 HE1 PHE B 111 -4.419 11.057 9.459 1.00 -0.06 H new ATOM 0 HE2 PHE B 111 -0.866 9.111 10.765 1.00 -0.06 H new ATOM 0 HZ PHE B 111 -2.437 11.000 10.994 1.00 -0.06 H new ATOM 472 N LEU B 112 -3.871 6.928 3.693 1.00 -0.30 N ATOM 473 CA LEU B 112 -3.503 6.791 2.319 1.00 0.10 C ATOM 474 C LEU B 112 -2.574 7.958 1.951 1.00 0.23 C ATOM 475 O LEU B 112 -3.138 9.000 1.661 1.00 -0.27 O ATOM 476 CB LEU B 112 -4.713 6.795 1.255 1.00 -0.02 C ATOM 477 CG LEU B 112 -4.263 6.617 -0.252 1.00 -0.04 C ATOM 478 CD1 LEU B 112 -3.421 5.394 -0.404 1.00 -0.06 C ATOM 479 CD2 LEU B 112 -5.597 6.444 -1.114 1.00 -0.06 C ATOM 0 H LEU B 112 -4.849 7.150 3.879 1.00 -0.30 H new ATOM 0 HA LEU B 112 -3.040 5.807 2.248 1.00 0.10 H new ATOM 0 HB2 LEU B 112 -5.407 5.994 1.511 1.00 -0.02 H new ATOM 0 HB3 LEU B 112 -5.260 7.733 1.349 1.00 -0.02 H new ATOM 0 HG LEU B 112 -3.678 7.476 -0.580 1.00 -0.04 H new ATOM 0 HD11 LEU B 112 -3.120 5.287 -1.446 1.00 -0.06 H new ATOM 0 HD12 LEU B 112 -2.534 5.483 0.223 1.00 -0.06 H new ATOM 0 HD13 LEU B 112 -3.994 4.518 -0.100 1.00 -0.06 H new ATOM 0 HD21 LEU B 112 -5.337 6.317 -2.165 1.00 -0.06 H new ATOM 0 HD22 LEU B 112 -6.143 5.567 -0.767 1.00 -0.06 H new ATOM 0 HD23 LEU B 112 -6.222 7.330 -0.999 1.00 -0.06 H new ATOM 491 N GLY B 113 -1.269 7.749 1.885 1.00 -0.31 N ATOM 492 CA GLY B 113 -0.166 8.725 1.652 1.00 0.09 C ATOM 493 C GLY B 113 0.768 8.197 0.544 1.00 0.23 C ATOM 494 O GLY B 113 1.864 7.834 0.867 1.00 -0.27 O ATOM 0 H GLY B 113 -0.898 6.806 2.002 1.00 -0.31 H new ATOM 0 HA2 GLY B 113 -0.578 9.692 1.364 1.00 0.09 H new ATOM 0 HA3 GLY B 113 0.397 8.880 2.573 1.00 0.09 H new ATOM 498 N ALA B 114 0.513 8.190 -0.785 1.00 -0.30 N ATOM 499 CA ALA B 114 -0.552 9.017 -1.401 1.00 0.10 C ATOM 500 C ALA B 114 -0.993 8.504 -2.756 1.00 0.23 C ATOM 501 O ALA B 114 -1.188 9.252 -3.713 1.00 -0.27 O ATOM 502 CB ALA B 114 0.049 10.425 -1.591 1.00 -0.04 C ATOM 0 H ALA B 114 1.031 7.620 -1.453 1.00 -0.30 H new ATOM 0 HA ALA B 114 -1.429 9.000 -0.754 1.00 0.10 H new ATOM 0 HB1 ALA B 114 -0.695 11.080 -2.044 1.00 -0.04 H new ATOM 0 HB2 ALA B 114 0.346 10.828 -0.623 1.00 -0.04 H new ATOM 0 HB3 ALA B 114 0.922 10.363 -2.241 1.00 -0.04 H new ATOM 508 N ALA B 115 -1.071 7.162 -2.721 1.00 -0.30 N ATOM 509 CA ALA B 115 -1.515 6.442 -3.912 1.00 0.10 C ATOM 510 C ALA B 115 -1.896 4.975 -3.739 1.00 0.23 C ATOM 511 O ALA B 115 -2.889 4.646 -4.384 1.00 -0.27 O ATOM 512 CB ALA B 115 -0.566 6.606 -5.137 1.00 -0.04 C ATOM 0 H ALA B 115 -0.842 6.581 -1.915 1.00 -0.30 H new ATOM 0 HA ALA B 115 -2.454 6.957 -4.114 1.00 0.10 H new ATOM 0 HB1 ALA B 115 -0.962 6.043 -5.982 1.00 -0.04 H new ATOM 0 HB2 ALA B 115 -0.496 7.660 -5.404 1.00 -0.04 H new ATOM 0 HB3 ALA B 115 0.425 6.230 -4.883 1.00 -0.04 H new ATOM 518 N GLY B 116 -1.200 4.116 -3.022 1.00 -0.31 N ATOM 519 CA GLY B 116 -1.817 2.765 -2.836 1.00 0.09 C ATOM 520 C GLY B 116 -0.977 1.737 -2.004 1.00 0.23 C ATOM 521 O GLY B 116 -0.126 1.119 -2.622 1.00 -0.27 O ATOM 0 H GLY B 116 -0.292 4.277 -2.585 1.00 -0.31 H new ATOM 0 HA2 GLY B 116 -2.784 2.893 -2.350 1.00 0.09 H new ATOM 0 HA3 GLY B 116 -2.009 2.336 -3.820 1.00 0.09 H new ATOM 525 N SER B 117 -1.197 1.630 -0.663 1.00 -0.30 N ATOM 526 CA SER B 117 -0.452 0.733 0.093 1.00 0.12 C ATOM 527 C SER B 117 -1.096 0.455 1.392 1.00 0.24 C ATOM 528 O SER B 117 -2.069 1.052 1.783 1.00 -0.27 O ATOM 529 CB SER B 117 1.071 1.027 0.228 1.00 0.07 C ATOM 530 OG SER B 117 1.187 1.750 1.435 1.00 -0.39 O ATOM 0 H SER B 117 -1.887 2.170 -0.141 1.00 -0.30 H new ATOM 0 HA SER B 117 -0.460 -0.179 -0.504 1.00 0.12 H new ATOM 0 HB2 SER B 117 1.652 0.105 0.260 1.00 0.07 H new ATOM 0 HB3 SER B 117 1.440 1.606 -0.618 1.00 0.07 H new ATOM 0 HG SER B 117 2.133 1.835 1.676 1.00 -0.39 H new ATOM 536 N THR B 118 -0.437 -0.373 2.160 1.00 -0.30 N ATOM 537 CA THR B 118 -0.963 -0.496 3.554 1.00 0.13 C ATOM 538 C THR B 118 -1.137 0.907 4.149 1.00 0.24 C ATOM 539 O THR B 118 -2.226 1.202 4.584 1.00 -0.27 O ATOM 540 CB THR B 118 -0.136 -1.262 4.595 1.00 0.08 C ATOM 541 OG1 THR B 118 1.140 -0.747 4.936 1.00 -0.39 O ATOM 542 CG2 THR B 118 0.086 -2.741 4.067 1.00 -0.04 C ATOM 0 H THR B 118 0.380 -0.931 1.912 1.00 -0.30 H new ATOM 0 HA THR B 118 -1.871 -1.078 3.398 1.00 0.13 H new ATOM 0 HB THR B 118 -0.728 -1.179 5.506 1.00 0.08 H new ATOM 0 HG1 THR B 118 1.558 -1.326 5.607 1.00 -0.39 H new ATOM 0 HG21 THR B 118 0.673 -3.303 4.794 1.00 -0.04 H new ATOM 0 HG22 THR B 118 -0.880 -3.226 3.928 1.00 -0.04 H new ATOM 0 HG23 THR B 118 0.618 -2.712 3.116 1.00 -0.04 H new ATOM 550 N MET B 119 -0.118 1.794 4.277 1.00 -0.30 N ATOM 551 CA MET B 119 -0.340 3.063 4.934 1.00 0.10 C ATOM 552 C MET B 119 0.328 4.109 4.072 1.00 0.23 C ATOM 553 O MET B 119 0.811 5.078 4.592 1.00 -0.27 O ATOM 554 CB MET B 119 0.130 3.220 6.393 1.00 -0.02 C ATOM 555 CG MET B 119 1.677 2.927 6.553 1.00 0.00 C ATOM 556 SD MET B 119 2.351 3.307 8.200 1.00 -0.16 S ATOM 557 CE MET B 119 2.261 5.113 8.258 1.00 -0.02 C ATOM 0 H MET B 119 0.832 1.642 3.938 1.00 -0.30 H new ATOM 0 HA MET B 119 -1.421 3.163 5.028 1.00 0.10 H new ATOM 0 HB2 MET B 119 -0.085 4.232 6.736 1.00 -0.02 H new ATOM 0 HB3 MET B 119 -0.435 2.541 7.031 1.00 -0.02 H new ATOM 0 HG2 MET B 119 1.859 1.875 6.334 1.00 0.00 H new ATOM 0 HG3 MET B 119 2.223 3.507 5.809 1.00 0.00 H new ATOM 0 HE1 MET B 119 2.757 5.473 9.160 1.00 -0.02 H new ATOM 0 HE2 MET B 119 2.755 5.530 7.381 1.00 -0.02 H new ATOM 0 HE3 MET B 119 1.217 5.425 8.269 1.00 -0.02 H new ATOM 567 N GLY B 120 0.390 3.971 2.708 1.00 -0.31 N ATOM 568 CA GLY B 120 1.051 5.002 1.857 1.00 0.09 C ATOM 569 C GLY B 120 2.291 4.527 1.213 1.00 0.23 C ATOM 570 O GLY B 120 3.056 3.892 1.918 1.00 -0.27 O ATOM 0 H GLY B 120 0.002 3.180 2.194 1.00 -0.31 H new ATOM 0 HA2 GLY B 120 0.352 5.328 1.086 1.00 0.09 H new ATOM 0 HA3 GLY B 120 1.280 5.874 2.469 1.00 0.09 H new ATOM 574 N ALA B 121 2.593 4.933 -0.062 1.00 -0.30 N ATOM 575 CA ALA B 121 3.766 4.493 -0.776 1.00 0.10 C ATOM 576 C ALA B 121 4.739 5.672 -0.866 1.00 0.23 C ATOM 577 O ALA B 121 4.296 6.780 -0.521 1.00 -0.27 O ATOM 578 CB ALA B 121 3.381 3.903 -2.189 1.00 -0.04 C ATOM 0 H ALA B 121 2.007 5.576 -0.595 1.00 -0.30 H new ATOM 0 HA ALA B 121 4.256 3.678 -0.243 1.00 0.10 H new ATOM 0 HB1 ALA B 121 4.284 3.579 -2.706 1.00 -0.04 H new ATOM 0 HB2 ALA B 121 2.712 3.052 -2.058 1.00 -0.04 H new ATOM 0 HB3 ALA B 121 2.880 4.670 -2.780 1.00 -0.04 H new ATOM 584 N ARG B 122 5.970 5.533 -1.392 1.00 -0.30 N ATOM 585 CA ARG B 122 6.749 6.777 -1.673 1.00 0.10 C ATOM 586 C ARG B 122 6.044 7.502 -2.723 1.00 0.23 C ATOM 587 O ARG B 122 5.987 8.712 -2.589 1.00 -0.27 O ATOM 588 CB ARG B 122 8.171 6.299 -2.215 1.00 -0.02 C ATOM 589 CG ARG B 122 8.898 7.362 -3.095 1.00 -0.03 C ATOM 590 CD ARG B 122 9.355 8.679 -2.362 1.00 0.05 C ATOM 591 NE ARG B 122 10.183 9.533 -3.284 1.00 -0.17 N ATOM 592 CZ ARG B 122 9.717 10.380 -4.147 1.00 0.39 C ATOM 593 NH1 ARG B 122 8.418 10.640 -4.223 1.00 -0.18 N ATOM 594 NH2 ARG B 122 10.511 10.990 -4.992 1.00 -0.18 N ATOM 0 H ARG B 122 6.429 4.651 -1.620 1.00 -0.30 H new ATOM 0 HA ARG B 122 6.863 7.415 -0.797 1.00 0.10 H new ATOM 0 HB2 ARG B 122 8.807 6.047 -1.366 1.00 -0.02 H new ATOM 0 HB3 ARG B 122 8.040 5.387 -2.797 1.00 -0.02 H new ATOM 0 HG2 ARG B 122 9.777 6.895 -3.540 1.00 -0.03 H new ATOM 0 HG3 ARG B 122 8.235 7.639 -3.915 1.00 -0.03 H new ATOM 0 HD2 ARG B 122 8.481 9.237 -2.026 1.00 0.05 H new ATOM 0 HD3 ARG B 122 9.933 8.426 -1.473 1.00 0.05 H new ATOM 0 HE ARG B 122 11.197 9.437 -3.225 1.00 -0.17 H new ATOM 0 HH11 ARG B 122 7.766 10.170 -3.595 1.00 -0.18 H new ATOM 0 HH12 ARG B 122 8.071 11.310 -4.909 1.00 -0.18 H new ATOM 0 HH21 ARG B 122 11.513 10.801 -4.977 1.00 -0.18 H new ATOM 0 HH22 ARG B 122 10.127 11.654 -5.665 1.00 -0.18 H new ATOM 608 N SER B 123 5.481 6.818 -3.724 1.00 -0.30 N ATOM 609 CA SER B 123 4.543 7.443 -4.722 1.00 0.13 C ATOM 610 C SER B 123 5.207 8.672 -5.372 1.00 0.28 C ATOM 611 O SER B 123 4.514 9.547 -5.937 1.00 -0.26 O ATOM 612 CB SER B 123 3.142 7.737 -4.074 1.00 0.07 C ATOM 613 OG SER B 123 3.179 8.456 -2.836 1.00 -0.39 O ATOM 614 OXT SER B 123 6.494 8.695 -5.222 1.00 -0.33 O ATOM 0 H SER B 123 5.646 5.824 -3.883 1.00 -0.30 H new ATOM 0 HA SER B 123 4.342 6.739 -5.530 1.00 0.13 H new ATOM 0 HB2 SER B 123 2.542 8.304 -4.786 1.00 0.07 H new ATOM 0 HB3 SER B 123 2.630 6.789 -3.909 1.00 0.07 H new ATOM 0 HG SER B 123 3.450 7.851 -2.114 1.00 -0.39 H new TER 621 SER B 123 CONECT 85 153 CONECT 153 85 END