USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 130 hydrogens (0 hets) HEADER REPLICATION INHIBITOR 31-AUG-93 1RPB TITLE SOLUTION STRUCTURE OF RP 71955, A NEW 21 AMINO ACID TRICYCLIC PEPTIDE TITLE 2 ACTIVE AGAINST HIV-1 VIRUS COMPND MOL_ID: 1; COMPND 2 MOLECULE: TRICYCLIC PEPTIDE RP 71955; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ACTINOMYCETE SP9440; SOURCE 3 ORGANISM_TAXID: 66694 KEYWDS HIV REPLICATION INHIBITOR, REPLICATION INHIBITOR EXPDTA SOLUTION NMR AUTHOR D.FRECHET,J.D.GUITTON,F.HERMAN,D.FAUCHER,G.HELYNCK,B.MONEGIER DU AUTHOR 2 SORBIER,J.P.RIDOUX,E.JAMES-SURCOUF,M.VUILHORGNE REVDAT 5 13-JUL-11 1RPB 1 VERSN REVDAT 4 24-FEB-09 1RPB 1 VERSN REVDAT 3 01-APR-03 1RPB 1 JRNL REVDAT 2 30-APR-94 1RPB 1 REMARK REVDAT 1 31-JAN-94 1RPB 0 JRNL AUTH D.FRECHET,J.D.GUITTON,F.HERMAN,D.FAUCHER,G.HELYNCK, JRNL AUTH 2 B.MONEGIER DU SORBIER,J.P.RIDOUX,E.JAMES-SURCOUF, JRNL AUTH 3 M.VUILHORGNE JRNL TITL SOLUTION STRUCTURE OF RP 71955, A NEW 21 AMINO ACID JRNL TITL 2 TRICYCLIC PEPTIDE ACTIVE AGAINST HIV-1 VIRUS. JRNL REF BIOCHEMISTRY V. 33 42 1994 JRNL REFN ISSN 0006-2960 JRNL PMID 8286361 JRNL DOI 10.1021/BI00167A006 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DIANA, DISCOVER REMARK 3 AUTHORS : GUNTERT,WUTHRICH (DIANA), BIOSYM TECHNOLOGIES INC. REMARK 3 (DISCOVER) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1RPB COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL 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 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: MONOMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (RES=RESIDUE NAME; REMARK 470 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 470 RES CSSEQI ATOMS REMARK 470 ASP A 9 OD2 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 TRP A 21 C TRP A 21 OXT 0.134 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 -142.32 -79.42 REMARK 500 SER A 6 -65.75 -127.08 REMARK 500 CYS A 7 -158.15 -139.58 REMARK 500 ASP A 9 -72.31 -77.27 REMARK 500 ALA A 11 76.18 60.25 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1RPC RELATED DB: PDB DBREF 1RPB A 1 21 UNP P37046 RP71_STRS9 1 21 SEQADV 1RPB ASP A 9 UNP P37046 ASN 9 CONFLICT SEQRES 1 A 21 CYS LEU GLY ILE GLY SER CYS ASN ASP PHE ALA GLY CYS SEQRES 2 A 21 GLY TYR ALA VAL VAL CYS PHE TRP SSBOND *** CYS A 1 CYS A 13 1555 1555 2.00 SSBOND *** CYS A 7 CYS A 19 1555 1555 2.00 LINK N CYS A 1 CG ASP A 9 1555 1555 1.35 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.713 0.039 1.948 1.00 0.00 N ATOM 2 CA CYS A 1 0.498 0.600 1.280 1.00 0.00 C ATOM 3 C CYS A 1 0.204 0.148 -0.196 1.00 0.00 C ATOM 4 O CYS A 1 0.008 0.953 -1.111 1.00 0.00 O ATOM 5 CB CYS A 1 0.474 2.131 1.494 1.00 0.00 C ATOM 6 SG CYS A 1 -1.249 2.654 1.519 1.00 0.00 S ATOM 0 H3 CYS A 1 1.785 0.419 2.913 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.357 0.141 1.777 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.967 2.394 2.430 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.016 2.637 0.695 1.00 0.00 H new ATOM 11 N LEU A 2 0.067 -1.168 -0.397 1.00 0.00 N ATOM 12 CA LEU A 2 -0.464 -1.785 -1.656 1.00 0.00 C ATOM 13 C LEU A 2 -1.590 -2.850 -1.333 1.00 0.00 C ATOM 14 O LEU A 2 -1.984 -2.982 -0.173 1.00 0.00 O ATOM 15 CB LEU A 2 0.713 -2.145 -2.615 1.00 0.00 C ATOM 16 CG LEU A 2 1.327 -3.547 -2.476 1.00 0.00 C ATOM 17 CD1 LEU A 2 2.439 -3.767 -3.507 1.00 0.00 C ATOM 18 CD2 LEU A 2 1.869 -3.761 -1.064 1.00 0.00 C ATOM 0 H LEU A 2 0.320 -1.859 0.309 1.00 0.00 H new ATOM 0 HA LEU A 2 -1.031 -1.083 -2.268 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.361 -2.030 -3.640 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.506 -1.412 -2.467 1.00 0.00 H new ATOM 0 HG LEU A 2 0.538 -4.275 -2.663 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.855 -4.767 -3.385 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.029 -3.664 -4.512 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.225 -3.026 -3.358 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.299 -4.760 -0.987 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.637 -3.017 -0.853 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.058 -3.659 -0.343 1.00 0.00 H new ATOM 30 N GLY A 3 -2.140 -3.607 -2.308 1.00 0.00 N ATOM 31 CA GLY A 3 -3.199 -4.641 -2.028 1.00 0.00 C ATOM 32 C GLY A 3 -2.835 -6.144 -2.112 1.00 0.00 C ATOM 33 O GLY A 3 -3.650 -6.937 -2.581 1.00 0.00 O ATOM 0 H GLY A 3 -1.881 -3.534 -3.292 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -3.583 -4.453 -1.025 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.021 -4.464 -2.722 1.00 0.00 H new ATOM 37 N ILE A 4 -1.645 -6.537 -1.640 1.00 0.00 N ATOM 38 CA ILE A 4 -1.191 -7.966 -1.595 1.00 0.00 C ATOM 39 C ILE A 4 -1.794 -8.782 -0.380 1.00 0.00 C ATOM 40 O ILE A 4 -2.970 -8.602 -0.053 1.00 0.00 O ATOM 41 CB ILE A 4 0.379 -7.946 -1.817 1.00 0.00 C ATOM 42 CG1 ILE A 4 1.068 -9.241 -2.328 1.00 0.00 C ATOM 43 CG2 ILE A 4 1.231 -7.445 -0.618 1.00 0.00 C ATOM 44 CD1 ILE A 4 0.338 -9.989 -3.455 1.00 0.00 C ATOM 0 H ILE A 4 -0.954 -5.883 -1.273 1.00 0.00 H new ATOM 0 HA ILE A 4 -1.604 -8.573 -2.401 1.00 0.00 H new ATOM 0 HB ILE A 4 0.376 -7.217 -2.628 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.068 -8.984 -2.677 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.189 -9.922 -1.485 1.00 0.00 H new ATOM 0 HG21 ILE A 4 2.287 -7.475 -0.885 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.948 -6.421 -0.373 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.056 -8.087 0.246 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.908 -10.876 -3.732 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -0.653 -10.287 -3.112 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.240 -9.335 -4.322 1.00 0.00 H new ATOM 56 N GLY A 5 -1.059 -9.700 0.283 1.00 0.00 N ATOM 57 CA GLY A 5 -1.633 -10.502 1.406 1.00 0.00 C ATOM 58 C GLY A 5 -0.698 -11.248 2.371 1.00 0.00 C ATOM 59 O GLY A 5 -0.818 -12.461 2.541 1.00 0.00 O ATOM 0 H GLY A 5 -0.083 -9.909 0.072 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.247 -9.829 2.004 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.304 -11.241 0.968 1.00 0.00 H new ATOM 63 N SER A 6 0.170 -10.502 3.053 1.00 0.00 N ATOM 64 CA SER A 6 1.020 -11.040 4.160 1.00 0.00 C ATOM 65 C SER A 6 0.895 -10.206 5.484 1.00 0.00 C ATOM 66 O SER A 6 0.420 -10.727 6.495 1.00 0.00 O ATOM 67 CB SER A 6 2.466 -11.227 3.638 1.00 0.00 C ATOM 68 OG SER A 6 3.303 -11.829 4.627 1.00 0.00 O ATOM 0 H SER A 6 0.317 -9.510 2.869 1.00 0.00 H new ATOM 0 HA SER A 6 0.655 -12.023 4.458 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.454 -11.848 2.742 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.878 -10.260 3.350 1.00 0.00 H new ATOM 0 HG SER A 6 4.209 -11.936 4.268 1.00 0.00 H new ATOM 74 N CYS A 7 1.339 -8.936 5.502 1.00 0.00 N ATOM 75 CA CYS A 7 1.316 -8.057 6.710 1.00 0.00 C ATOM 76 C CYS A 7 0.898 -6.575 6.366 1.00 0.00 C ATOM 77 O CYS A 7 0.223 -6.348 5.362 1.00 0.00 O ATOM 78 CB CYS A 7 2.684 -8.286 7.410 1.00 0.00 C ATOM 79 SG CYS A 7 4.054 -8.341 6.239 1.00 0.00 S ATOM 0 H CYS A 7 1.729 -8.477 4.678 1.00 0.00 H new ATOM 0 HA CYS A 7 0.533 -8.310 7.425 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.858 -7.488 8.132 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.651 -9.220 7.970 1.00 0.00 H new ATOM 84 N ASN A 8 1.237 -5.569 7.198 1.00 0.00 N ATOM 85 CA ASN A 8 0.878 -4.126 6.975 1.00 0.00 C ATOM 86 C ASN A 8 2.149 -3.263 6.646 1.00 0.00 C ATOM 87 O ASN A 8 3.221 -3.464 7.238 1.00 0.00 O ATOM 88 CB ASN A 8 0.101 -3.633 8.234 1.00 0.00 C ATOM 89 CG ASN A 8 -0.467 -2.209 8.185 1.00 0.00 C ATOM 90 OD1 ASN A 8 0.182 -1.254 8.590 1.00 0.00 O ATOM 91 ND2 ASN A 8 -1.673 -1.986 7.728 1.00 0.00 N ATOM 0 H ASN A 8 1.771 -5.721 8.053 1.00 0.00 H new ATOM 0 HA ASN A 8 0.235 -4.016 6.102 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.725 -4.322 8.414 1.00 0.00 H new ATOM 0 HB3 ASN A 8 0.768 -3.703 9.093 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -2.047 -1.037 7.717 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.239 -2.761 7.383 1.00 0.00 H new ATOM 98 N ASP A 9 1.998 -2.296 5.716 1.00 0.00 N ATOM 99 CA ASP A 9 3.098 -1.374 5.306 1.00 0.00 C ATOM 100 C ASP A 9 3.365 -0.238 6.335 1.00 0.00 C ATOM 101 O ASP A 9 4.398 -0.297 7.009 1.00 0.00 O ATOM 102 CB ASP A 9 3.021 -0.921 3.812 1.00 0.00 C ATOM 103 CG ASP A 9 1.729 -0.269 3.265 1.00 0.00 C ATOM 104 OD1 ASP A 9 0.764 -0.071 4.009 1.00 0.00 O ATOM 0 H ASP A 9 1.119 -2.127 5.227 1.00 0.00 H new ATOM 0 HA ASP A 9 4.010 -1.971 5.335 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.835 -0.216 3.645 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.227 -1.797 3.197 1.00 0.00 H new ATOM 109 N PHE A 10 2.486 0.779 6.469 1.00 0.00 N ATOM 110 CA PHE A 10 2.722 1.912 7.413 1.00 0.00 C ATOM 111 C PHE A 10 1.416 2.425 8.114 1.00 0.00 C ATOM 112 O PHE A 10 0.837 3.448 7.743 1.00 0.00 O ATOM 113 CB PHE A 10 3.557 3.013 6.685 1.00 0.00 C ATOM 114 CG PHE A 10 4.297 3.974 7.629 1.00 0.00 C ATOM 115 CD1 PHE A 10 5.566 3.641 8.115 1.00 0.00 C ATOM 116 CD2 PHE A 10 3.707 5.180 8.021 1.00 0.00 C ATOM 117 CE1 PHE A 10 6.234 4.501 8.983 1.00 0.00 C ATOM 118 CE2 PHE A 10 4.375 6.039 8.892 1.00 0.00 C ATOM 119 CZ PHE A 10 5.638 5.699 9.371 1.00 0.00 C ATOM 0 H PHE A 10 1.613 0.846 5.945 1.00 0.00 H new ATOM 0 HA PHE A 10 3.313 1.558 8.257 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.285 2.529 6.034 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.892 3.592 6.044 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.030 2.713 7.816 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.730 5.447 7.647 1.00 0.00 H new ATOM 0 HE1 PHE A 10 7.214 4.239 9.355 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.914 6.967 9.195 1.00 0.00 H new ATOM 0 HZ PHE A 10 6.156 6.365 10.045 1.00 0.00 H new ATOM 129 N ALA A 11 1.003 1.718 9.183 1.00 0.00 N ATOM 130 CA ALA A 11 -0.088 2.128 10.118 1.00 0.00 C ATOM 131 C ALA A 11 -1.513 2.327 9.503 1.00 0.00 C ATOM 132 O ALA A 11 -1.976 3.450 9.291 1.00 0.00 O ATOM 133 CB ALA A 11 0.411 3.311 10.982 1.00 0.00 C ATOM 0 H ALA A 11 1.422 0.823 9.436 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.286 1.269 10.759 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.378 3.618 11.668 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.287 3.001 11.552 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.676 4.148 10.335 1.00 0.00 H new ATOM 139 N GLY A 12 -2.216 1.218 9.208 1.00 0.00 N ATOM 140 CA GLY A 12 -3.573 1.284 8.578 1.00 0.00 C ATOM 141 C GLY A 12 -3.709 1.558 7.056 1.00 0.00 C ATOM 142 O GLY A 12 -4.803 1.373 6.525 1.00 0.00 O ATOM 0 H GLY A 12 -1.883 0.271 9.388 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.072 0.337 8.783 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.135 2.059 9.099 1.00 0.00 H new ATOM 146 N CYS A 13 -2.647 1.987 6.355 1.00 0.00 N ATOM 147 CA CYS A 13 -2.716 2.333 4.900 1.00 0.00 C ATOM 148 C CYS A 13 -2.953 1.144 3.894 1.00 0.00 C ATOM 149 O CYS A 13 -3.682 1.307 2.913 1.00 0.00 O ATOM 150 CB CYS A 13 -1.442 3.157 4.605 1.00 0.00 C ATOM 151 SG CYS A 13 -1.496 3.979 2.996 1.00 0.00 S ATOM 0 H CYS A 13 -1.720 2.108 6.763 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.626 2.905 4.720 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.310 3.906 5.386 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.573 2.500 4.643 1.00 0.00 H new ATOM 156 N GLY A 14 -2.361 -0.039 4.129 1.00 0.00 N ATOM 157 CA GLY A 14 -2.615 -1.249 3.303 1.00 0.00 C ATOM 158 C GLY A 14 -1.735 -2.452 3.686 1.00 0.00 C ATOM 159 O GLY A 14 -1.625 -2.812 4.859 1.00 0.00 O ATOM 0 H GLY A 14 -1.697 -0.191 4.888 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.663 -1.531 3.399 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.446 -1.005 2.254 1.00 0.00 H new ATOM 163 N TYR A 15 -1.152 -3.105 2.679 1.00 0.00 N ATOM 164 CA TYR A 15 -0.423 -4.393 2.855 1.00 0.00 C ATOM 165 C TYR A 15 1.122 -4.308 2.592 1.00 0.00 C ATOM 166 O TYR A 15 1.634 -3.351 2.009 1.00 0.00 O ATOM 167 CB TYR A 15 -1.095 -5.434 1.914 1.00 0.00 C ATOM 168 CG TYR A 15 -2.546 -5.851 2.214 1.00 0.00 C ATOM 169 CD1 TYR A 15 -3.621 -5.100 1.726 1.00 0.00 C ATOM 170 CD2 TYR A 15 -2.799 -7.052 2.878 1.00 0.00 C ATOM 171 CE1 TYR A 15 -4.923 -5.575 1.838 1.00 0.00 C ATOM 172 CE2 TYR A 15 -4.105 -7.530 2.989 1.00 0.00 C ATOM 173 CZ TYR A 15 -5.164 -6.793 2.464 1.00 0.00 C ATOM 174 OH TYR A 15 -6.443 -7.269 2.549 1.00 0.00 O ATOM 0 H TYR A 15 -1.163 -2.769 1.716 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.497 -4.686 3.902 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -1.065 -5.035 0.900 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.481 -6.335 1.920 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.438 -4.144 1.259 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -1.982 -7.613 3.307 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.745 -4.999 1.440 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.295 -8.472 3.482 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.441 -8.132 3.014 1.00 0.00 H new ATOM 184 N ALA A 16 1.872 -5.350 2.992 1.00 0.00 N ATOM 185 CA ALA A 16 3.334 -5.461 2.750 1.00 0.00 C ATOM 186 C ALA A 16 3.775 -6.955 2.655 1.00 0.00 C ATOM 187 O ALA A 16 3.299 -7.808 3.411 1.00 0.00 O ATOM 188 CB ALA A 16 4.094 -4.761 3.895 1.00 0.00 C ATOM 0 H ALA A 16 1.485 -6.148 3.496 1.00 0.00 H new ATOM 0 HA ALA A 16 3.568 -4.979 1.801 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.167 -4.840 3.721 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.809 -3.710 3.931 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.844 -5.238 4.843 1.00 0.00 H new ATOM 194 N VAL A 17 4.737 -7.259 1.770 1.00 0.00 N ATOM 195 CA VAL A 17 5.423 -8.600 1.753 1.00 0.00 C ATOM 196 C VAL A 17 6.603 -8.659 2.810 1.00 0.00 C ATOM 197 O VAL A 17 6.749 -9.658 3.517 1.00 0.00 O ATOM 198 CB VAL A 17 5.886 -9.007 0.306 1.00 0.00 C ATOM 199 CG1 VAL A 17 6.481 -10.435 0.238 1.00 0.00 C ATOM 200 CG2 VAL A 17 4.776 -8.959 -0.771 1.00 0.00 C ATOM 0 H VAL A 17 5.069 -6.613 1.054 1.00 0.00 H new ATOM 0 HA VAL A 17 4.690 -9.347 2.057 1.00 0.00 H new ATOM 0 HB VAL A 17 6.639 -8.249 0.090 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.781 -10.656 -0.786 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.350 -10.499 0.893 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.731 -11.157 0.560 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.191 -9.256 -1.734 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.972 -9.642 -0.496 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.382 -7.945 -0.842 1.00 0.00 H new ATOM 210 N VAL A 18 7.426 -7.595 2.934 1.00 0.00 N ATOM 211 CA VAL A 18 8.496 -7.466 3.960 1.00 0.00 C ATOM 212 C VAL A 18 7.827 -6.763 5.189 1.00 0.00 C ATOM 213 O VAL A 18 7.485 -5.576 5.181 1.00 0.00 O ATOM 214 CB VAL A 18 9.750 -6.703 3.411 1.00 0.00 C ATOM 215 CG1 VAL A 18 10.857 -6.556 4.482 1.00 0.00 C ATOM 216 CG2 VAL A 18 10.411 -7.375 2.183 1.00 0.00 C ATOM 0 H VAL A 18 7.368 -6.786 2.316 1.00 0.00 H new ATOM 0 HA VAL A 18 8.892 -8.438 4.252 1.00 0.00 H new ATOM 0 HB VAL A 18 9.348 -5.733 3.118 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.706 -6.021 4.057 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.467 -5.999 5.334 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.179 -7.544 4.811 1.00 0.00 H new ATOM 0 HG21 VAL A 18 11.271 -6.786 1.865 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.739 -8.380 2.450 1.00 0.00 H new ATOM 0 HG23 VAL A 18 9.689 -7.434 1.368 1.00 0.00 H new ATOM 226 N CYS A 19 7.596 -7.575 6.212 1.00 0.00 N ATOM 227 CA CYS A 19 6.831 -7.189 7.421 1.00 0.00 C ATOM 228 C CYS A 19 7.504 -6.163 8.392 1.00 0.00 C ATOM 229 O CYS A 19 8.476 -6.462 9.090 1.00 0.00 O ATOM 230 CB CYS A 19 6.458 -8.514 8.115 1.00 0.00 C ATOM 231 SG CYS A 19 5.468 -9.524 7.004 1.00 0.00 S ATOM 0 H CYS A 19 7.934 -8.537 6.239 1.00 0.00 H new ATOM 0 HA CYS A 19 5.960 -6.615 7.106 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.361 -9.052 8.403 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.902 -8.312 9.031 1.00 0.00 H new ATOM 236 N PHE A 20 6.915 -4.960 8.466 1.00 0.00 N ATOM 237 CA PHE A 20 7.340 -3.890 9.428 1.00 0.00 C ATOM 238 C PHE A 20 7.043 -4.163 10.951 1.00 0.00 C ATOM 239 O PHE A 20 7.764 -3.684 11.828 1.00 0.00 O ATOM 240 CB PHE A 20 6.737 -2.528 8.965 1.00 0.00 C ATOM 241 CG PHE A 20 7.252 -1.968 7.622 1.00 0.00 C ATOM 242 CD1 PHE A 20 6.676 -2.379 6.415 1.00 0.00 C ATOM 243 CD2 PHE A 20 8.285 -1.025 7.599 1.00 0.00 C ATOM 244 CE1 PHE A 20 7.122 -1.855 5.205 1.00 0.00 C ATOM 245 CE2 PHE A 20 8.731 -0.499 6.387 1.00 0.00 C ATOM 246 CZ PHE A 20 8.148 -0.914 5.192 1.00 0.00 C ATOM 0 H PHE A 20 6.133 -4.686 7.871 1.00 0.00 H new ATOM 0 HA PHE A 20 8.429 -3.873 9.392 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.655 -2.640 8.896 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.932 -1.787 9.741 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.879 -3.108 6.422 1.00 0.00 H new ATOM 0 HD2 PHE A 20 8.739 -0.703 8.524 1.00 0.00 H new ATOM 0 HE1 PHE A 20 6.673 -2.178 4.278 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.528 0.230 6.375 1.00 0.00 H new ATOM 0 HZ PHE A 20 8.492 -0.505 4.254 1.00 0.00 H new ATOM 256 N TRP A 21 5.998 -4.946 11.245 1.00 0.00 N ATOM 257 CA TRP A 21 5.671 -5.449 12.606 1.00 0.00 C ATOM 258 C TRP A 21 6.148 -6.923 12.789 1.00 0.00 C ATOM 259 O TRP A 21 6.075 -7.802 11.931 1.00 0.00 O ATOM 260 CB TRP A 21 4.170 -5.169 12.901 1.00 0.00 C ATOM 261 CG TRP A 21 3.106 -5.880 12.041 1.00 0.00 C ATOM 262 CD1 TRP A 21 2.347 -5.265 11.023 1.00 0.00 C ATOM 263 CD2 TRP A 21 2.650 -7.187 12.100 1.00 0.00 C ATOM 264 NE1 TRP A 21 1.419 -6.157 10.446 1.00 0.00 N ATOM 265 CE2 TRP A 21 1.631 -7.342 11.126 1.00 0.00 C ATOM 266 CE3 TRP A 21 3.031 -8.282 12.917 1.00 0.00 C ATOM 267 CZ2 TRP A 21 0.989 -8.590 10.959 1.00 0.00 C ATOM 268 CZ3 TRP A 21 2.387 -9.507 12.732 1.00 0.00 C ATOM 269 CH2 TRP A 21 1.381 -9.659 11.769 1.00 0.00 C ATOM 270 OXT TRP A 21 6.655 -7.159 14.032 1.00 0.00 O ATOM 0 H TRP A 21 5.336 -5.260 10.536 1.00 0.00 H new ATOM 0 HA TRP A 21 6.226 -4.910 13.374 1.00 0.00 H new ATOM 0 HB2 TRP A 21 3.983 -5.430 13.943 1.00 0.00 H new ATOM 0 HB3 TRP A 21 4.008 -4.095 12.807 1.00 0.00 H new ATOM 0 HD1 TRP A 21 2.463 -4.234 10.722 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.748 -5.971 9.701 1.00 0.00 H new ATOM 0 HE3 TRP A 21 3.802 -8.171 13.665 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 0.211 -8.715 10.220 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 2.669 -10.352 13.342 1.00 0.00 H new ATOM 0 HH2 TRP A 21 0.900 -10.619 11.651 1.00 0.00 H new TER 281 TRP A 21 CONECT 1 103 CONECT 6 151 CONECT 79 231 CONECT 103 1 CONECT 151 6 CONECT 231 79 END