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 1 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 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 9 H1 LEU A 1 -13.227 -7.408 5.669 1.00 0.14 H ATOM 10 H2 LEU A 1 -13.431 -8.632 6.857 1.00 0.14 H ATOM 11 HA LEU A 1 -13.112 -5.654 7.385 1.00 0.06 H ATOM 12 HB2 LEU A 1 -14.762 -7.068 8.458 1.00 0.03 H ATOM 13 HB3 LEU A 1 -13.435 -8.069 9.193 1.00 0.03 H ATOM 14 HG LEU A 1 -14.216 -5.178 9.782 1.00 0.03 H ATOM 15 HD11 LEU A 1 -15.797 -6.984 10.681 1.00 0.02 H ATOM 16 HD12 LEU A 1 -14.509 -7.796 11.398 1.00 0.02 H ATOM 17 HD13 LEU A 1 -14.902 -6.093 11.856 1.00 0.02 H ATOM 18 HD21 LEU A 1 -11.651 -5.517 10.179 1.00 0.02 H ATOM 19 HD22 LEU A 1 -12.640 -5.429 11.740 1.00 0.02 H ATOM 20 HD23 LEU A 1 -11.997 -6.972 11.128 1.00 0.02 H 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 30 H GLU A 2 -11.393 -8.770 8.607 1.00 0.15 H ATOM 31 HA GLU A 2 -9.028 -7.168 8.626 1.00 0.06 H ATOM 32 HB2 GLU A 2 -9.441 -9.038 10.056 1.00 0.03 H ATOM 33 HB3 GLU A 2 -9.296 -10.195 8.755 1.00 0.03 H ATOM 34 HG2 GLU A 2 -7.140 -10.162 9.865 1.00 0.03 H ATOM 35 HG3 GLU A 2 -6.809 -9.444 8.333 1.00 0.03 H ATOM 36 HE2 GLU A 2 -5.240 -6.743 9.492 1.00 0.22 H 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 42 H ALA A 3 -10.406 -9.562 6.495 1.00 0.15 H ATOM 43 HA ALA A 3 -8.410 -10.113 4.709 1.00 0.06 H ATOM 44 HB1 ALA A 3 -11.515 -9.939 4.208 1.00 0.03 H ATOM 45 HB2 ALA A 3 -10.324 -10.348 2.946 1.00 0.03 H ATOM 46 HB3 ALA A 3 -10.344 -11.296 4.375 1.00 0.03 H 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 55 H ILE A 4 -10.974 -7.454 4.645 1.00 0.15 H ATOM 56 HA ILE A 4 -9.257 -5.706 3.143 1.00 0.06 H ATOM 57 HB ILE A 4 -9.674 -6.782 1.269 1.00 0.03 H ATOM 58 HG12 ILE A 4 -10.890 -4.040 1.489 1.00 0.03 H ATOM 59 HG13 ILE A 4 -9.314 -4.512 0.925 1.00 0.03 H ATOM 60 HG21 ILE A 4 -11.812 -7.504 0.249 1.00 0.02 H ATOM 61 HG22 ILE A 4 -11.973 -7.899 1.997 1.00 0.02 H ATOM 62 HG23 ILE A 4 -12.597 -6.425 1.416 1.00 0.02 H ATOM 63 HD11 ILE A 4 -10.748 -4.092 -1.256 1.00 0.02 H ATOM 64 HD12 ILE A 4 -10.303 -5.871 -0.982 1.00 0.02 H ATOM 65 HD13 ILE A 4 -11.948 -5.179 -0.502 1.00 0.02 H 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 73 HA PRO A 5 -12.697 -3.473 5.612 1.00 0.06 H ATOM 74 HB2 PRO A 5 -11.063 -1.483 6.656 1.00 0.03 H ATOM 75 HB3 PRO A 5 -10.819 -3.199 6.880 1.00 0.03 H ATOM 76 HG2 PRO A 5 -9.508 -1.333 4.797 1.00 0.03 H ATOM 77 HG3 PRO A 5 -8.631 -2.164 6.128 1.00 0.03 H ATOM 78 HD2 PRO A 5 -9.045 -3.274 3.428 1.00 0.05 H ATOM 79 HD3 PRO A 5 -8.910 -4.198 4.989 1.00 0.05 H 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 86 H CYS A 6 -12.652 -3.347 2.511 1.00 0.15 H ATOM 87 HA CYS A 6 -14.364 -0.799 2.553 1.00 0.06 H ATOM 88 HB2 CYS A 6 -11.532 -1.281 1.250 1.00 0.04 H ATOM 89 HB3 CYS A 6 -12.606 0.085 0.748 1.00 0.04 H 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 96 H SER A 7 -12.534 -2.089 -0.434 1.00 0.15 H ATOM 97 HA SER A 7 -13.479 -3.316 -2.143 1.00 0.06 H ATOM 98 HB2 SER A 7 -16.174 -3.426 -0.870 1.00 0.06 H ATOM 99 HB3 SER A 7 -15.573 -4.332 -2.188 1.00 0.06 H ATOM 100 HG SER A 7 -14.316 -4.646 0.280 1.00 0.21 H 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 109 H ILE A 8 -15.258 -0.408 -0.871 1.00 0.15 H ATOM 110 HA ILE A 8 -15.712 0.488 -3.680 1.00 0.06 H ATOM 111 HB ILE A 8 -16.986 1.207 -1.067 1.00 0.03 H ATOM 112 HG12 ILE A 8 -18.090 -0.274 -3.606 1.00 0.03 H ATOM 113 HG13 ILE A 8 -17.524 -1.139 -2.213 1.00 0.03 H ATOM 114 HG21 ILE A 8 -16.911 3.141 -2.412 1.00 0.02 H ATOM 115 HG22 ILE A 8 -17.553 2.341 -3.808 1.00 0.02 H ATOM 116 HG23 ILE A 8 -18.596 2.590 -2.436 1.00 0.02 H ATOM 117 HD11 ILE A 8 -19.202 -0.360 -0.767 1.00 0.02 H ATOM 118 HD12 ILE A 8 -19.823 0.770 -1.970 1.00 0.02 H ATOM 119 HD13 ILE A 8 -19.807 -0.935 -2.231 1.00 0.02 H 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 127 HA PRO A 9 -13.612 4.338 -2.703 1.00 0.06 H ATOM 128 HB2 PRO A 9 -12.513 5.108 -0.150 1.00 0.03 H ATOM 129 HB3 PRO A 9 -14.292 5.246 -0.533 1.00 0.03 H ATOM 130 HG2 PRO A 9 -12.711 2.854 0.586 1.00 0.03 H ATOM 131 HG3 PRO A 9 -14.101 3.750 1.315 1.00 0.03 H ATOM 132 HD2 PRO A 9 -14.686 1.465 0.060 1.00 0.05 H ATOM 133 HD3 PRO A 9 -15.722 2.938 -0.235 1.00 0.05 H 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 141 HA PRO A 10 -9.775 2.570 -4.013 1.00 0.06 H ATOM 142 HB2 PRO A 10 -7.817 4.539 -3.653 1.00 0.03 H ATOM 143 HB3 PRO A 10 -9.062 4.474 -4.841 1.00 0.03 H ATOM 144 HG2 PRO A 10 -9.258 6.324 -2.301 1.00 0.03 H ATOM 145 HG3 PRO A 10 -9.471 6.751 -4.014 1.00 0.03 H ATOM 146 HD2 PRO A 10 -11.734 5.944 -2.371 1.00 0.05 H ATOM 147 HD3 PRO A 10 -11.707 5.450 -4.005 1.00 0.05 H 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 154 H CYS A 11 -9.595 0.905 -2.104 1.00 0.15 H ATOM 155 HA CYS A 11 -7.983 1.721 0.260 1.00 0.06 H ATOM 156 HB2 CYS A 11 -10.046 -0.468 -0.095 1.00 0.04 H ATOM 157 HB3 CYS A 11 -8.902 -0.317 1.257 1.00 0.04 H 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 169 H PHE A 12 -6.139 -0.102 0.830 1.00 0.15 H ATOM 170 HA PHE A 12 -6.095 -2.183 -1.224 1.00 0.06 H ATOM 171 HB2 PHE A 12 -3.747 -0.166 -0.671 1.00 0.03 H ATOM 172 HB3 PHE A 12 -3.429 -1.698 -1.465 1.00 0.03 H ATOM 173 HD1 PHE A 12 -4.742 -1.960 -3.856 1.00 0.06 H ATOM 174 HD2 PHE A 12 -4.977 1.782 -1.527 1.00 0.06 H ATOM 175 HE1 PHE A 12 -5.644 -0.764 -5.761 1.00 0.06 H ATOM 176 HE2 PHE A 12 -5.573 2.897 -3.767 1.00 0.06 H ATOM 177 HZ PHE A 12 -6.221 1.548 -5.750 1.00 0.06 H 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 183 H ALA A 13 -7.067 -2.878 1.177 1.00 0.15 H ATOM 184 HA ALA A 13 -6.591 -4.587 2.589 1.00 0.06 H ATOM 185 HB1 ALA A 13 -4.761 -5.728 3.008 1.00 0.03 H ATOM 186 HB2 ALA A 13 -4.461 -4.994 1.316 1.00 0.03 H ATOM 187 HB3 ALA A 13 -3.628 -4.321 2.755 1.00 0.03 H 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 199 H PHE A 14 -4.615 -1.574 3.427 1.00 0.15 H ATOM 200 HA PHE A 14 -6.185 -1.345 6.008 1.00 0.06 H ATOM 201 HB2 PHE A 14 -3.110 -1.632 6.213 1.00 0.03 H ATOM 202 HB3 PHE A 14 -4.235 -1.432 7.468 1.00 0.03 H ATOM 203 HD1 PHE A 14 -5.907 -3.195 7.904 1.00 0.06 H ATOM 204 HD2 PHE A 14 -2.470 -3.879 5.542 1.00 0.06 H ATOM 205 HE1 PHE A 14 -6.635 -5.591 7.606 1.00 0.06 H ATOM 206 HE2 PHE A 14 -2.575 -6.292 6.086 1.00 0.06 H ATOM 207 HZ PHE A 14 -4.951 -7.141 6.514 1.00 0.06 H 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 216 H ASN A 15 -6.278 0.437 3.595 1.00 0.15 H ATOM 217 HA ASN A 15 -5.049 2.864 4.749 1.00 0.06 H ATOM 218 HB2 ASN A 15 -6.791 2.526 2.224 1.00 0.04 H ATOM 219 HB3 ASN A 15 -5.878 3.844 2.703 1.00 0.04 H ATOM 220 HD21 ASN A 15 -3.496 3.836 3.051 1.00 0.14 H ATOM 221 HD22 ASN A 15 -2.558 2.734 2.262 1.00 0.14 H 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 231 H LYS A 16 -8.480 1.794 3.545 1.00 0.15 H ATOM 232 HA LYS A 16 -10.539 2.986 4.071 1.00 0.06 H ATOM 233 HB2 LYS A 16 -10.098 1.305 6.023 1.00 0.03 H ATOM 234 HB3 LYS A 16 -9.322 2.692 6.763 1.00 0.03 H ATOM 235 HG2 LYS A 16 -11.570 2.788 7.782 1.00 0.03 H ATOM 236 HG3 LYS A 16 -11.626 4.043 6.549 1.00 0.03 H ATOM 237 HD2 LYS A 16 -12.707 2.380 4.920 1.00 0.03 H ATOM 238 HD3 LYS A 16 -12.744 1.155 6.277 1.00 0.03 H ATOM 239 HE2 LYS A 16 -14.155 2.440 7.651 1.00 0.08 H ATOM 240 HE3 LYS A 16 -14.220 3.809 6.527 1.00 0.08 H ATOM 241 HZ1 LYS A 16 -16.058 2.272 5.982 1.00 0.20 H ATOM 242 HZ2 LYS A 16 -15.184 2.125 4.644 1.00 0.20 H ATOM 243 HZ3 LYS A 16 -15.146 0.948 5.918 1.00 0.20 H 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 251 HA PRO A 17 -7.409 6.287 3.679 1.00 0.06 H ATOM 252 HB2 PRO A 17 -9.791 7.641 2.495 1.00 0.03 H ATOM 253 HB3 PRO A 17 -8.107 7.995 1.944 1.00 0.03 H ATOM 254 HG2 PRO A 17 -9.595 6.086 0.455 1.00 0.03 H ATOM 255 HG3 PRO A 17 -8.012 5.694 0.983 1.00 0.03 H ATOM 256 HD2 PRO A 17 -10.595 5.027 2.248 1.00 0.05 H ATOM 257 HD3 PRO A 17 -9.321 3.867 1.921 1.00 0.05 H 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 269 H PHE A 18 -6.850 8.313 5.170 1.00 0.15 H ATOM 270 HA PHE A 18 -9.287 9.992 5.975 1.00 0.06 H ATOM 271 HB2 PHE A 18 -7.317 8.560 7.867 1.00 0.03 H ATOM 272 HB3 PHE A 18 -8.544 9.854 8.391 1.00 0.03 H ATOM 273 HD1 PHE A 18 -11.074 9.457 7.575 1.00 0.06 H ATOM 274 HD2 PHE A 18 -8.043 6.599 8.896 1.00 0.06 H ATOM 275 HE1 PHE A 18 -12.703 7.615 7.385 1.00 0.06 H ATOM 276 HE2 PHE A 18 -9.700 4.959 8.982 1.00 0.06 H ATOM 277 HZ PHE A 18 -12.083 5.399 8.308 1.00 0.06 H 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 285 H VAL A 19 -6.516 12.048 4.592 1.00 0.15 H ATOM 286 HA VAL A 19 -8.796 10.392 3.690 1.00 0.06 H ATOM 287 HB VAL A 19 -8.481 13.543 3.836 1.00 0.03 H ATOM 288 HG11 VAL A 19 -10.983 13.458 3.275 1.00 0.02 H ATOM 289 HG12 VAL A 19 -10.282 12.514 2.033 1.00 0.02 H ATOM 290 HG13 VAL A 19 -10.928 11.638 3.365 1.00 0.02 H ATOM 291 HG21 VAL A 19 -10.289 13.659 5.567 1.00 0.02 H ATOM 292 HG22 VAL A 19 -10.182 11.970 5.918 1.00 0.02 H ATOM 293 HG23 VAL A 19 -8.826 12.969 6.112 1.00 0.02 H 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 306 H PHE A 20 -9.177 10.477 1.439 1.00 0.15 H ATOM 307 HA PHE A 20 -7.502 12.114 -0.256 1.00 0.06 H ATOM 308 HB2 PHE A 20 -5.949 10.286 0.797 1.00 0.03 H ATOM 309 HB3 PHE A 20 -6.972 9.179 -0.150 1.00 0.03 H ATOM 310 HD1 PHE A 20 -4.567 12.081 -0.162 1.00 0.06 H ATOM 311 HD2 PHE A 20 -6.425 9.017 -2.553 1.00 0.06 H ATOM 312 HE1 PHE A 20 -3.007 12.536 -2.007 1.00 0.06 H ATOM 313 HE2 PHE A 20 -5.024 9.865 -4.555 1.00 0.06 H ATOM 314 HZ PHE A 20 -3.209 11.285 -4.204 1.00 0.06 H ATOM 315 HXT PHE A 20 -9.484 8.893 -1.902 1.00 0.22 H 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 322 H1 ALA B 101 2.224 -5.591 10.506 1.00 0.14 H ATOM 323 H2 ALA B 101 2.466 -6.645 11.815 1.00 0.14 H ATOM 324 HA ALA B 101 1.822 -4.800 13.424 1.00 0.06 H ATOM 325 HB1 ALA B 101 1.164 -3.325 10.584 1.00 0.03 H ATOM 326 HB2 ALA B 101 0.611 -2.873 12.276 1.00 0.03 H ATOM 327 HB3 ALA B 101 2.282 -2.850 11.764 1.00 0.03 H 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 335 H VAL B 102 -0.485 -4.558 14.150 1.00 0.15 H ATOM 336 HA VAL B 102 -2.005 -6.819 13.192 1.00 0.06 H ATOM 337 HB VAL B 102 -2.690 -5.823 15.402 1.00 0.03 H ATOM 338 HG11 VAL B 102 -2.620 -3.509 14.952 1.00 0.02 H ATOM 339 HG12 VAL B 102 -4.011 -3.727 13.857 1.00 0.02 H ATOM 340 HG13 VAL B 102 -4.184 -3.955 15.596 1.00 0.02 H ATOM 341 HG21 VAL B 102 -5.234 -6.054 13.848 1.00 0.02 H ATOM 342 HG22 VAL B 102 -4.177 -7.415 13.898 1.00 0.02 H ATOM 343 HG23 VAL B 102 -4.804 -6.634 15.349 1.00 0.02 H 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 348 H GLY B 103 -2.027 -3.530 12.309 1.00 0.15 H ATOM 349 HA2 GLY B 103 -2.792 -3.479 9.803 1.00 0.06 H ATOM 350 HA3 GLY B 103 -4.430 -3.900 10.642 1.00 0.06 H 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 359 H ILE B 104 -5.874 -2.042 10.867 1.00 0.15 H ATOM 360 HA ILE B 104 -4.620 0.639 10.778 1.00 0.06 H ATOM 361 HB ILE B 104 -7.563 -0.105 11.352 1.00 0.03 H ATOM 362 HG12 ILE B 104 -6.943 -0.740 8.994 1.00 0.03 H ATOM 363 HG13 ILE B 104 -8.184 0.630 9.142 1.00 0.03 H ATOM 364 HG21 ILE B 104 -7.787 2.330 10.961 1.00 0.02 H ATOM 365 HG22 ILE B 104 -7.130 1.982 12.500 1.00 0.02 H ATOM 366 HG23 ILE B 104 -6.093 2.628 11.116 1.00 0.02 H ATOM 367 HD11 ILE B 104 -6.685 1.044 7.474 1.00 0.02 H ATOM 368 HD12 ILE B 104 -6.374 2.342 8.711 1.00 0.02 H ATOM 369 HD13 ILE B 104 -5.290 0.943 8.500 1.00 0.02 H 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 374 H GLY B 105 -4.300 1.824 13.036 1.00 0.15 H ATOM 375 HA2 GLY B 105 -5.192 2.110 15.290 1.00 0.06 H ATOM 376 HA3 GLY B 105 -5.270 0.475 15.468 1.00 0.06 H 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 382 H ALA B 106 -3.214 -0.820 14.716 1.00 0.15 H ATOM 383 HA ALA B 106 -1.021 0.243 16.288 1.00 0.06 H ATOM 384 HB1 ALA B 106 -0.762 -1.872 14.122 1.00 0.03 H ATOM 385 HB2 ALA B 106 0.531 -1.156 15.053 1.00 0.03 H ATOM 386 HB3 ALA B 106 -0.795 -2.160 15.893 1.00 0.03 H 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 395 H LEU B 107 -1.768 0.096 12.751 1.00 0.15 H ATOM 396 HA LEU B 107 0.223 2.166 12.215 1.00 0.06 H ATOM 397 HB2 LEU B 107 -1.987 1.141 10.105 1.00 0.03 H ATOM 398 HB3 LEU B 107 -0.621 2.206 9.782 1.00 0.03 H ATOM 399 HG LEU B 107 -0.471 -0.691 10.881 1.00 0.03 H ATOM 400 HD11 LEU B 107 -0.099 0.250 7.980 1.00 0.02 H ATOM 401 HD12 LEU B 107 0.019 -1.443 8.595 1.00 0.02 H ATOM 402 HD13 LEU B 107 -1.525 -0.607 8.500 1.00 0.02 H ATOM 403 HD21 LEU B 107 1.956 0.750 9.325 1.00 0.02 H ATOM 404 HD22 LEU B 107 1.751 1.007 11.093 1.00 0.02 H ATOM 405 HD23 LEU B 107 1.939 -0.647 10.363 1.00 0.02 H 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 417 H PHE B 108 -1.745 3.217 14.090 1.00 0.15 H ATOM 418 HA PHE B 108 -3.466 4.914 14.061 1.00 0.06 H ATOM 419 HB2 PHE B 108 -0.697 5.953 13.202 1.00 0.03 H ATOM 420 HB3 PHE B 108 -1.896 6.963 13.873 1.00 0.03 H ATOM 421 HD1 PHE B 108 0.417 4.203 14.351 1.00 0.06 H ATOM 422 HD2 PHE B 108 -2.546 6.301 16.509 1.00 0.06 H ATOM 423 HE1 PHE B 108 1.390 3.529 16.638 1.00 0.06 H ATOM 424 HE2 PHE B 108 -1.435 6.018 18.713 1.00 0.06 H ATOM 425 HZ PHE B 108 0.874 4.811 18.581 1.00 0.06 H 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 434 H LEU B 109 -5.143 4.584 12.476 1.00 0.15 H ATOM 435 HA LEU B 109 -6.486 5.442 10.721 1.00 0.06 H ATOM 436 HB2 LEU B 109 -4.153 7.455 9.940 1.00 0.03 H ATOM 437 HB3 LEU B 109 -5.767 7.360 9.548 1.00 0.03 H ATOM 438 HG LEU B 109 -5.389 9.192 11.057 1.00 0.03 H ATOM 439 HD11 LEU B 109 -7.271 7.119 12.330 1.00 0.02 H ATOM 440 HD12 LEU B 109 -7.565 8.928 12.468 1.00 0.02 H ATOM 441 HD13 LEU B 109 -7.656 8.049 10.909 1.00 0.02 H ATOM 442 HD21 LEU B 109 -4.641 7.184 13.210 1.00 0.02 H ATOM 443 HD22 LEU B 109 -3.565 8.505 12.558 1.00 0.02 H ATOM 444 HD23 LEU B 109 -5.079 8.815 13.578 1.00 0.02 H 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 449 H GLY B 110 -2.837 4.487 9.589 1.00 0.15 H ATOM 450 HA2 GLY B 110 -2.481 3.459 7.672 1.00 0.06 H ATOM 451 HA3 GLY B 110 -4.146 2.905 7.489 1.00 0.06 H 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 463 H PHE B 111 -1.997 5.981 7.581 1.00 0.15 H ATOM 464 HA PHE B 111 -4.172 7.598 6.131 1.00 0.06 H ATOM 465 HB2 PHE B 111 -1.107 7.838 6.359 1.00 0.03 H ATOM 466 HB3 PHE B 111 -2.180 9.059 5.680 1.00 0.03 H ATOM 467 HD1 PHE B 111 -4.146 9.998 7.157 1.00 0.06 H ATOM 468 HD2 PHE B 111 -0.753 7.739 8.811 1.00 0.06 H ATOM 469 HE1 PHE B 111 -4.402 11.026 9.464 1.00 0.06 H ATOM 470 HE2 PHE B 111 -0.885 8.964 10.759 1.00 0.06 H ATOM 471 HZ PHE B 111 -2.592 11.057 10.954 1.00 0.06 H 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 480 H LEU B 112 -4.856 7.211 3.973 1.00 0.15 H ATOM 481 HA LEU B 112 -2.942 5.828 2.201 1.00 0.06 H ATOM 482 HB2 LEU B 112 -5.251 5.848 1.558 1.00 0.03 H ATOM 483 HB3 LEU B 112 -5.365 7.687 1.262 1.00 0.03 H ATOM 484 HG LEU B 112 -3.677 7.452 -0.485 1.00 0.03 H ATOM 485 HD11 LEU B 112 -3.901 4.489 0.033 1.00 0.02 H ATOM 486 HD12 LEU B 112 -3.475 5.122 -1.531 1.00 0.02 H ATOM 487 HD13 LEU B 112 -2.352 5.559 0.009 1.00 0.02 H ATOM 488 HD21 LEU B 112 -6.126 5.537 -0.833 1.00 0.02 H ATOM 489 HD22 LEU B 112 -6.313 7.234 -1.141 1.00 0.02 H ATOM 490 HD23 LEU B 112 -5.226 6.227 -2.183 1.00 0.02 H 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 495 H GLY B 113 -0.897 6.883 2.260 1.00 0.15 H ATOM 496 HA2 GLY B 113 -0.535 9.694 1.449 1.00 0.06 H ATOM 497 HA3 GLY B 113 0.487 8.795 2.560 1.00 0.06 H 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 503 H ALA B 114 1.228 7.737 -1.430 1.00 0.15 H ATOM 504 HA ALA B 114 -1.418 9.155 -0.742 1.00 0.06 H ATOM 505 HB1 ALA B 114 -0.771 11.117 -1.908 1.00 0.03 H ATOM 506 HB2 ALA B 114 0.478 10.874 -0.648 1.00 0.03 H ATOM 507 HB3 ALA B 114 0.684 10.338 -2.507 1.00 0.03 H 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 513 H ALA B 115 -0.924 6.633 -1.910 1.00 0.15 H ATOM 514 HA ALA B 115 -2.475 6.955 -4.181 1.00 0.06 H ATOM 515 HB1 ALA B 115 0.135 5.800 -4.907 1.00 0.03 H ATOM 516 HB2 ALA B 115 -1.077 6.358 -6.066 1.00 0.03 H ATOM 517 HB3 ALA B 115 -0.104 7.607 -5.295 1.00 0.03 H 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 522 H GLY B 116 -0.297 4.224 -2.615 1.00 0.15 H ATOM 523 HA2 GLY B 116 -2.853 2.768 -2.432 1.00 0.06 H ATOM 524 HA3 GLY B 116 -1.726 2.393 -3.885 1.00 0.06 H 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 531 H SER B 117 -1.974 2.262 -0.263 1.00 0.15 H ATOM 532 HA SER B 117 -0.665 -0.195 -0.516 1.00 0.06 H ATOM 533 HB2 SER B 117 1.677 0.089 0.302 1.00 0.06 H ATOM 534 HB3 SER B 117 1.432 1.660 -0.551 1.00 0.06 H ATOM 535 HG SER B 117 2.064 1.876 1.764 1.00 0.21 H 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 543 H THR B 118 0.298 -1.016 1.884 1.00 0.15 H ATOM 544 HA THR B 118 -2.021 -0.935 3.615 1.00 0.06 H ATOM 545 HB THR B 118 -0.861 -1.279 5.475 1.00 0.06 H ATOM 546 HG1 THR B 118 1.659 -1.230 5.548 1.00 0.21 H ATOM 547 HG21 THR B 118 0.878 -2.750 3.294 1.00 0.03 H ATOM 548 HG22 THR B 118 0.543 -3.286 4.946 1.00 0.03 H ATOM 549 HG23 THR B 118 -0.846 -3.268 3.705 1.00 0.03 H 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 558 H MET B 119 0.844 1.557 4.005 1.00 0.15 H ATOM 559 HA MET B 119 -1.425 3.282 4.941 1.00 0.06 H ATOM 560 HB2 MET B 119 -0.030 4.313 6.622 1.00 0.03 H ATOM 561 HB3 MET B 119 -0.408 2.528 7.053 1.00 0.03 H ATOM 562 HG2 MET B 119 1.824 1.767 6.390 1.00 0.04 H ATOM 563 HG3 MET B 119 2.283 3.465 5.900 1.00 0.04 H ATOM 564 HE1 MET B 119 2.532 5.470 9.248 1.00 0.03 H ATOM 565 HE2 MET B 119 2.937 5.454 7.487 1.00 0.03 H ATOM 566 HE3 MET B 119 1.281 5.550 8.202 1.00 0.03 H 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 571 H GLY B 120 0.004 3.141 2.248 1.00 0.15 H ATOM 572 HA2 GLY B 120 0.378 5.289 1.051 1.00 0.06 H ATOM 573 HA3 GLY B 120 1.290 5.956 2.399 1.00 0.06 H 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 579 H ALA B 121 2.025 5.639 -0.551 1.00 0.15 H ATOM 580 HA ALA B 121 4.317 3.741 -0.278 1.00 0.06 H ATOM 581 HB1 ALA B 121 4.212 3.444 -2.840 1.00 0.03 H ATOM 582 HB2 ALA B 121 2.703 3.097 -2.018 1.00 0.03 H ATOM 583 HB3 ALA B 121 2.934 4.777 -2.718 1.00 0.03 H 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 595 H ARG B 122 6.245 4.606 -1.606 1.00 0.15 H ATOM 596 HA ARG B 122 6.840 7.340 -0.781 1.00 0.06 H ATOM 597 HB2 ARG B 122 8.753 6.018 -1.296 1.00 0.03 H ATOM 598 HB3 ARG B 122 8.146 5.406 -2.875 1.00 0.03 H ATOM 599 HG2 ARG B 122 9.707 6.853 -3.560 1.00 0.03 H ATOM 600 HG3 ARG B 122 8.273 7.619 -3.938 1.00 0.03 H ATOM 601 HD2 ARG B 122 8.452 9.187 -1.921 1.00 0.05 H ATOM 602 HD3 ARG B 122 9.993 8.293 -1.523 1.00 0.05 H ATOM 603 HE ARG B 122 11.172 9.358 -3.135 1.00 0.20 H ATOM 604 HH11 ARG B 122 7.652 10.205 -3.598 1.00 0.19 H ATOM 605 HH12 ARG B 122 8.036 11.299 -4.880 1.00 0.19 H ATOM 606 HH21 ARG B 122 11.487 10.854 -4.954 1.00 0.19 H ATOM 607 HH22 ARG B 122 10.102 11.510 -5.707 1.00 0.19 H 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 615 H SER B 123 5.576 5.883 -4.007 1.00 0.15 H ATOM 616 HA SER B 123 4.347 6.740 -5.553 1.00 0.06 H ATOM 617 HB2 SER B 123 2.553 8.371 -4.773 1.00 0.06 H ATOM 618 HB3 SER B 123 2.542 6.817 -3.844 1.00 0.06 H ATOM 619 HG SER B 123 3.566 9.362 -2.984 1.00 0.21 H ATOM 620 HXT SER B 123 6.806 9.250 -5.930 1.00 0.22 H TER 621 SER B 123 CONECT 85 153 CONECT 153 85 MASTER 154 0 0 0 0 0 0 6 619 2 2 4 END