HEADER CONTRACTILE PROTEIN 03-SEP-98 6CMH TITLE SYNTHETIC LINEAR MODIFIED ENDOTHELIN-1 AGONIST CAVEAT 6CMH THERE IS A CHIRALITY ERROR AT THE C-ALPHA CENTER CAVEAT 2 6CMH OF LEU A 17. COMPND MOL_ID: 1; COMPND 2 MOLECULE: PROTEIN (ENDOTHELIN-1); COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED FROM SOURCE 4 A BIOLOGICAL SOURCE. KEYWDS VASOCONSTRICTOR, ENDOTHELIN-1, CONTRACTILE PROTEIN EXPDTA SOLUTION NMR AUTHOR C.M.HEWAGE,L.JIANG,J.A.PARKINSON,R.RAMAGE,I.H.SADLER REVDAT 2 24-FEB-09 6CMH 1 VERSN REVDAT 1 29-SEP-99 6CMH 0 JRNL AUTH C.M.HEWAGE,L.JIANG,J.A.PARKINSON,R.RAMAGE, JRNL AUTH 2 I.H.SADLER JRNL TITL SOLUTION STRUCTURE OF A NOVEL ETB RECEPTOR JRNL TITL 2 SELECTIVE AGONIST ET1-21 [CYS(ACM)1,15, AIB3,11, JRNL TITL 3 LEU7] BY NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY JRNL TITL 4 AND MOLECULAR MODELLING. JRNL REF J.PEPT.RES. V. 53 223 1999 JRNL REFN ISSN 1397-002X JRNL PMID 10231710 JRNL DOI 10.1034/J.1399-3011.1999.00001.X REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : TRIPOS 6.1 REMARK 3 AUTHORS : JONES,ZOU,COWAN,KJELDGAARD REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 6CMH COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-JUL-99. REMARK 100 THE RCSB ID CODE IS RCSB007007. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 3.6 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : 50% H2O/ 50% CD3OH REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY, TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : SYBYL TRIPOS REMARK 210 METHOD USED : DG, DSA, MD REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 10 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: BACK CALCULATED STRUCTURE. 2D NMR METHODS 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: 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 LEU A 6 -94.22 -104.16 REMARK 500 LEU A 7 -82.68 34.43 REMARK 500 LEU A 17 25.19 48.67 REMARK 500 ASP A 18 65.13 61.34 REMARK 500 ILE A 20 -6.17 54.78 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS REMARK 500 REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. REMARK 500 MODEL OMEGA REMARK 500 ILE A 20 TRP A 21 148.18 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CHIRAL CENTERS REMARK 500 REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY REMARK 500 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: (11X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16) REMARK 500 REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS REMARK 500 LEU A 17 133.8 ALPHA-CARBON REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 3CMH RELATED DB: PDB DBREF 6CMH A 1 21 UNP P22388 EDN1_RAT 53 73 SEQADV 6CMH ALA A 3 UNP P22388 CYS 55 CONFLICT SEQADV 6CMH LEU A 7 UNP P22388 MET 59 CONFLICT SEQADV 6CMH AIB A 11 UNP P22388 CYS 63 CONFLICT SEQRES 1 A 21 CYS SER ALA SER SER LEU LEU ASP LYS GLU AIB VAL TYR SEQRES 2 A 21 PHE CYS HIS LEU ASP ILE ILE TRP MODRES 6CMH AIB A 11 ALA ALPHA-AMINOISOBUTYRIC ACID HET AIB A 11 13 HETNAM AIB ALPHA-AMINOISOBUTYRIC ACID FORMUL 1 AIB C4 H9 N O2 HELIX 1 1 SER A 2 SER A 5 1 4 HELIX 2 2 LYS A 9 HIS A 16 5 8 LINK C GLU A 10 N AIB A 11 1555 1555 1.35 LINK C AIB A 11 N VAL A 12 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 ATOM 1 N CYS A 1 -8.565 -9.793 11.898 1.00 0.00 N ATOM 2 CA CYS A 1 -9.157 -9.831 10.566 1.00 0.00 C ATOM 3 C CYS A 1 -8.415 -8.888 9.641 1.00 0.00 C ATOM 4 O CYS A 1 -8.909 -7.812 9.347 1.00 0.00 O ATOM 5 CB CYS A 1 -10.679 -9.544 10.675 1.00 0.00 C ATOM 6 SG CYS A 1 -11.024 -8.038 11.646 1.00 0.00 S ATOM 7 H1 CYS A 1 -8.757 -10.535 12.543 1.00 0.00 H ATOM 8 H2 CYS A 1 -8.035 -8.993 12.187 1.00 0.00 H ATOM 9 HA CYS A 1 -9.050 -10.849 10.151 1.00 0.00 H ATOM 10 HB2 CYS A 1 -11.135 -9.470 9.675 1.00 0.00 H ATOM 11 HB3 CYS A 1 -11.163 -10.375 11.214 1.00 0.00 H ATOM 12 HG CYS A 1 -10.718 -7.344 10.984 1.00 0.00 H ATOM 13 N SER A 2 -7.211 -9.293 9.173 1.00 0.00 N ATOM 14 CA SER A 2 -6.450 -8.459 8.242 1.00 0.00 C ATOM 15 C SER A 2 -6.134 -7.112 8.848 1.00 0.00 C ATOM 16 O SER A 2 -6.254 -6.113 8.156 1.00 0.00 O ATOM 17 CB SER A 2 -7.178 -8.371 6.872 1.00 0.00 C ATOM 18 OG SER A 2 -6.392 -7.671 5.894 1.00 0.00 O ATOM 19 H SER A 2 -6.823 -10.178 9.443 1.00 0.00 H ATOM 20 HA SER A 2 -5.468 -8.925 8.046 1.00 0.00 H ATOM 21 HB2 SER A 2 -7.340 -9.392 6.493 1.00 0.00 H ATOM 22 HB3 SER A 2 -8.162 -7.889 6.972 1.00 0.00 H ATOM 23 HG SER A 2 -6.234 -6.764 6.136 1.00 0.00 H ATOM 24 N ALA A 3 -5.709 -7.078 10.134 1.00 0.00 N ATOM 25 CA ALA A 3 -5.266 -5.823 10.742 1.00 0.00 C ATOM 26 C ALA A 3 -6.247 -4.707 10.467 1.00 0.00 C ATOM 27 O ALA A 3 -5.900 -3.766 9.772 1.00 0.00 O ATOM 28 CB ALA A 3 -3.843 -5.506 10.212 1.00 0.00 C ATOM 29 H ALA A 3 -5.620 -7.920 10.671 1.00 0.00 H ATOM 30 HA ALA A 3 -5.202 -5.935 11.839 1.00 0.00 H ATOM 31 HB1 ALA A 3 -3.161 -6.334 10.457 1.00 0.00 H ATOM 32 HB2 ALA A 3 -3.859 -5.379 9.120 1.00 0.00 H ATOM 33 HB3 ALA A 3 -3.458 -4.582 10.671 1.00 0.00 H ATOM 34 N SER A 4 -7.485 -4.810 11.004 1.00 0.00 N ATOM 35 CA SER A 4 -8.490 -3.778 10.747 1.00 0.00 C ATOM 36 C SER A 4 -8.613 -3.531 9.261 1.00 0.00 C ATOM 37 O SER A 4 -8.726 -2.388 8.848 1.00 0.00 O ATOM 38 CB SER A 4 -8.150 -2.494 11.552 1.00 0.00 C ATOM 39 OG SER A 4 -9.116 -1.451 11.338 1.00 0.00 O ATOM 40 H SER A 4 -7.735 -5.592 11.581 1.00 0.00 H ATOM 41 HA SER A 4 -9.480 -4.134 11.080 1.00 0.00 H ATOM 42 HB2 SER A 4 -8.085 -2.735 12.626 1.00 0.00 H ATOM 43 HB3 SER A 4 -7.174 -2.098 11.234 1.00 0.00 H ATOM 44 HG SER A 4 -9.992 -1.702 11.613 1.00 0.00 H ATOM 45 N SER A 5 -8.592 -4.609 8.444 1.00 0.00 N ATOM 46 CA SER A 5 -8.707 -4.453 6.996 1.00 0.00 C ATOM 47 C SER A 5 -7.693 -3.495 6.407 1.00 0.00 C ATOM 48 O SER A 5 -8.056 -2.777 5.488 1.00 0.00 O ATOM 49 CB SER A 5 -10.168 -4.084 6.630 1.00 0.00 C ATOM 50 OG SER A 5 -10.340 -4.138 5.203 1.00 0.00 O ATOM 51 H SER A 5 -8.532 -5.539 8.816 1.00 0.00 H ATOM 52 HA SER A 5 -8.497 -5.419 6.508 1.00 0.00 H ATOM 53 HB2 SER A 5 -10.849 -4.805 7.114 1.00 0.00 H ATOM 54 HB3 SER A 5 -10.403 -3.074 7.003 1.00 0.00 H ATOM 55 HG SER A 5 -11.227 -3.921 4.931 1.00 0.00 H ATOM 56 N LEU A 6 -6.425 -3.481 6.893 1.00 0.00 N ATOM 57 CA LEU A 6 -5.369 -2.721 6.218 1.00 0.00 C ATOM 58 C LEU A 6 -4.516 -3.738 5.485 1.00 0.00 C ATOM 59 O LEU A 6 -4.888 -4.063 4.370 1.00 0.00 O ATOM 60 CB LEU A 6 -4.535 -1.775 7.135 1.00 0.00 C ATOM 61 CG LEU A 6 -5.147 -0.359 7.352 1.00 0.00 C ATOM 62 CD1 LEU A 6 -6.552 -0.434 8.003 1.00 0.00 C ATOM 63 CD2 LEU A 6 -4.198 0.500 8.235 1.00 0.00 C ATOM 64 H LEU A 6 -6.158 -4.062 7.663 1.00 0.00 H ATOM 65 HA LEU A 6 -5.786 -2.067 5.437 1.00 0.00 H ATOM 66 HB2 LEU A 6 -4.371 -2.256 8.111 1.00 0.00 H ATOM 67 HB3 LEU A 6 -3.553 -1.613 6.658 1.00 0.00 H ATOM 68 HG LEU A 6 -5.244 0.148 6.375 1.00 0.00 H ATOM 69 HD11 LEU A 6 -6.502 -0.996 8.947 1.00 0.00 H ATOM 70 HD12 LEU A 6 -6.936 0.576 8.215 1.00 0.00 H ATOM 71 HD13 LEU A 6 -7.262 -0.927 7.324 1.00 0.00 H ATOM 72 HD21 LEU A 6 -3.204 0.584 7.769 1.00 0.00 H ATOM 73 HD22 LEU A 6 -4.602 1.516 8.363 1.00 0.00 H ATOM 74 HD23 LEU A 6 -4.080 0.043 9.230 1.00 0.00 H ATOM 75 N LEU A 7 -3.400 -4.239 6.073 1.00 0.00 N ATOM 76 CA LEU A 7 -2.475 -5.146 5.383 1.00 0.00 C ATOM 77 C LEU A 7 -2.333 -4.860 3.899 1.00 0.00 C ATOM 78 O LEU A 7 -1.379 -4.194 3.524 1.00 0.00 O ATOM 79 CB LEU A 7 -2.803 -6.618 5.771 1.00 0.00 C ATOM 80 CG LEU A 7 -1.758 -7.706 5.360 1.00 0.00 C ATOM 81 CD1 LEU A 7 -1.617 -7.896 3.824 1.00 0.00 C ATOM 82 CD2 LEU A 7 -0.361 -7.479 6.004 1.00 0.00 C ATOM 83 H LEU A 7 -3.183 -4.019 7.025 1.00 0.00 H ATOM 84 HA LEU A 7 -1.480 -4.937 5.812 1.00 0.00 H ATOM 85 HB2 LEU A 7 -2.896 -6.650 6.870 1.00 0.00 H ATOM 86 HB3 LEU A 7 -3.789 -6.893 5.371 1.00 0.00 H ATOM 87 HG LEU A 7 -2.145 -8.661 5.761 1.00 0.00 H ATOM 88 HD11 LEU A 7 -2.605 -8.019 3.355 1.00 0.00 H ATOM 89 HD12 LEU A 7 -1.102 -7.044 3.358 1.00 0.00 H ATOM 90 HD13 LEU A 7 -1.023 -8.798 3.612 1.00 0.00 H ATOM 91 HD21 LEU A 7 -0.457 -7.313 7.088 1.00 0.00 H ATOM 92 HD22 LEU A 7 0.275 -8.365 5.846 1.00 0.00 H ATOM 93 HD23 LEU A 7 0.151 -6.615 5.556 1.00 0.00 H ATOM 94 N ASP A 8 -3.244 -5.344 3.022 1.00 0.00 N ATOM 95 CA ASP A 8 -3.089 -5.095 1.591 1.00 0.00 C ATOM 96 C ASP A 8 -3.167 -3.612 1.311 1.00 0.00 C ATOM 97 O ASP A 8 -2.419 -3.136 0.475 1.00 0.00 O ATOM 98 CB ASP A 8 -4.166 -5.826 0.746 1.00 0.00 C ATOM 99 CG ASP A 8 -5.543 -5.311 1.076 1.00 0.00 C ATOM 100 OD1 ASP A 8 -6.049 -5.640 2.183 1.00 0.00 O ATOM 101 OD2 ASP A 8 -6.127 -4.568 0.239 1.00 0.00 O ATOM 102 H ASP A 8 -4.051 -5.848 3.330 1.00 0.00 H ATOM 103 HA ASP A 8 -2.105 -5.485 1.281 1.00 0.00 H ATOM 104 HB2 ASP A 8 -3.957 -5.676 -0.326 1.00 0.00 H ATOM 105 HB3 ASP A 8 -4.125 -6.908 0.952 1.00 0.00 H ATOM 106 N LYS A 9 -4.063 -2.861 1.990 1.00 0.00 N ATOM 107 CA LYS A 9 -4.184 -1.428 1.719 1.00 0.00 C ATOM 108 C LYS A 9 -2.823 -0.770 1.806 1.00 0.00 C ATOM 109 O LYS A 9 -2.448 -0.045 0.896 1.00 0.00 O ATOM 110 CB LYS A 9 -5.123 -0.749 2.761 1.00 0.00 C ATOM 111 CG LYS A 9 -5.442 0.744 2.459 1.00 0.00 C ATOM 112 CD LYS A 9 -6.503 0.976 1.344 1.00 0.00 C ATOM 113 CE LYS A 9 -7.932 0.492 1.722 1.00 0.00 C ATOM 114 NZ LYS A 9 -8.944 0.980 0.756 1.00 0.00 N ATOM 115 H LYS A 9 -4.672 -3.278 2.664 1.00 0.00 H ATOM 116 HA LYS A 9 -4.602 -1.311 0.707 1.00 0.00 H ATOM 117 HB2 LYS A 9 -6.059 -1.318 2.851 1.00 0.00 H ATOM 118 HB3 LYS A 9 -4.624 -0.794 3.741 1.00 0.00 H ATOM 119 HG2 LYS A 9 -5.818 1.218 3.381 1.00 0.00 H ATOM 120 HG3 LYS A 9 -4.509 1.263 2.183 1.00 0.00 H ATOM 121 HD2 LYS A 9 -6.563 2.063 1.181 1.00 0.00 H ATOM 122 HD3 LYS A 9 -6.188 0.505 0.400 1.00 0.00 H ATOM 123 HE2 LYS A 9 -7.973 -0.609 1.741 1.00 0.00 H ATOM 124 HE3 LYS A 9 -8.192 0.863 2.728 1.00 0.00 H ATOM 125 HZ1 LYS A 9 -8.731 0.643 -0.250 1.00 0.00 H ATOM 126 HZ2 LYS A 9 -9.935 0.627 1.010 1.00 0.00 H ATOM 127 HZ3 LYS A 9 -9.000 2.060 0.736 1.00 0.00 H ATOM 128 N GLU A 10 -2.082 -1.010 2.912 1.00 0.00 N ATOM 129 CA GLU A 10 -0.813 -0.313 3.119 1.00 0.00 C ATOM 130 C GLU A 10 0.206 -0.857 2.145 1.00 0.00 C ATOM 131 O GLU A 10 0.822 -0.073 1.440 1.00 0.00 O ATOM 132 CB GLU A 10 -0.370 -0.449 4.605 1.00 0.00 C ATOM 133 CG GLU A 10 0.883 0.396 4.958 1.00 0.00 C ATOM 134 CD GLU A 10 2.135 -0.163 4.337 1.00 0.00 C ATOM 135 OE1 GLU A 10 2.478 -1.335 4.652 1.00 0.00 O ATOM 136 OE2 GLU A 10 2.791 0.560 3.541 1.00 0.00 O ATOM 137 H GLU A 10 -2.389 -1.666 3.606 1.00 0.00 H ATOM 138 HA GLU A 10 -0.972 0.761 2.920 1.00 0.00 H ATOM 139 HB2 GLU A 10 -1.204 -0.095 5.236 1.00 0.00 H ATOM 140 HB3 GLU A 10 -0.188 -1.507 4.856 1.00 0.00 H ATOM 141 HG2 GLU A 10 0.730 1.443 4.651 1.00 0.00 H ATOM 142 HG3 GLU A 10 1.031 0.384 6.051 1.00 0.00 H HETATM 143 N AIB A 11 0.384 -2.198 2.090 1.00 0.00 N HETATM 144 CA AIB A 11 1.351 -2.793 1.163 1.00 0.00 C HETATM 145 C AIB A 11 1.145 -2.255 -0.238 1.00 0.00 C HETATM 146 O AIB A 11 2.098 -1.818 -0.863 1.00 0.00 O HETATM 147 CB1 AIB A 11 1.139 -4.333 1.082 1.00 0.00 C HETATM 148 CB2 AIB A 11 2.793 -2.518 1.671 1.00 0.00 C HETATM 149 H AIB A 11 -0.139 -2.805 2.692 1.00 0.00 H HETATM 150 HB11 AIB A 11 1.852 -4.783 0.373 1.00 0.00 H HETATM 151 HB12 AIB A 11 1.286 -4.798 2.069 1.00 0.00 H HETATM 152 HB13 AIB A 11 0.123 -4.573 0.741 1.00 0.00 H HETATM 153 HB21 AIB A 11 2.991 -1.439 1.719 1.00 0.00 H HETATM 154 HB22 AIB A 11 3.538 -2.977 1.003 1.00 0.00 H HETATM 155 HB23 AIB A 11 2.922 -2.943 2.677 1.00 0.00 H ATOM 156 N VAL A 12 -0.106 -2.290 -0.750 1.00 0.00 N ATOM 157 CA VAL A 12 -0.340 -1.931 -2.145 1.00 0.00 C ATOM 158 C VAL A 12 -0.071 -0.460 -2.313 1.00 0.00 C ATOM 159 O VAL A 12 0.713 -0.110 -3.180 1.00 0.00 O ATOM 160 CB VAL A 12 -1.772 -2.285 -2.649 1.00 0.00 C ATOM 161 CG1 VAL A 12 -2.031 -1.699 -4.068 1.00 0.00 C ATOM 162 CG2 VAL A 12 -1.969 -3.828 -2.685 1.00 0.00 C ATOM 163 H VAL A 12 -0.883 -2.561 -0.187 1.00 0.00 H ATOM 164 HA VAL A 12 0.362 -2.501 -2.772 1.00 0.00 H ATOM 165 HB VAL A 12 -2.513 -1.846 -1.959 1.00 0.00 H ATOM 166 HG11 VAL A 12 -1.277 -2.070 -4.779 1.00 0.00 H ATOM 167 HG12 VAL A 12 -3.028 -1.999 -4.428 1.00 0.00 H ATOM 168 HG13 VAL A 12 -1.994 -0.600 -4.066 1.00 0.00 H ATOM 169 HG21 VAL A 12 -1.747 -4.290 -1.713 1.00 0.00 H ATOM 170 HG22 VAL A 12 -3.010 -4.073 -2.950 1.00 0.00 H ATOM 171 HG23 VAL A 12 -1.304 -4.281 -3.437 1.00 0.00 H ATOM 172 N TYR A 13 -0.715 0.419 -1.517 1.00 0.00 N ATOM 173 CA TYR A 13 -0.588 1.849 -1.785 1.00 0.00 C ATOM 174 C TYR A 13 0.869 2.239 -1.714 1.00 0.00 C ATOM 175 O TYR A 13 1.360 2.853 -2.648 1.00 0.00 O ATOM 176 CB TYR A 13 -1.419 2.723 -0.805 1.00 0.00 C ATOM 177 CG TYR A 13 -2.947 2.669 -1.004 1.00 0.00 C ATOM 178 CD1 TYR A 13 -3.595 1.703 -1.785 1.00 0.00 C ATOM 179 CD2 TYR A 13 -3.725 3.647 -0.373 1.00 0.00 C ATOM 180 CE1 TYR A 13 -4.982 1.736 -1.953 1.00 0.00 C ATOM 181 CE2 TYR A 13 -5.111 3.695 -0.554 1.00 0.00 C ATOM 182 CZ TYR A 13 -5.748 2.737 -1.352 1.00 0.00 C ATOM 183 OH TYR A 13 -7.132 2.757 -1.555 1.00 0.00 O ATOM 184 H TYR A 13 -1.303 0.109 -0.767 1.00 0.00 H ATOM 185 HA TYR A 13 -0.945 2.057 -2.809 1.00 0.00 H ATOM 186 HB2 TYR A 13 -1.187 2.443 0.235 1.00 0.00 H ATOM 187 HB3 TYR A 13 -1.112 3.772 -0.953 1.00 0.00 H ATOM 188 HD1 TYR A 13 -3.047 0.914 -2.279 1.00 0.00 H ATOM 189 HD2 TYR A 13 -3.251 4.385 0.267 1.00 0.00 H ATOM 190 HE1 TYR A 13 -5.473 0.978 -2.555 1.00 0.00 H ATOM 191 HE2 TYR A 13 -5.684 4.479 -0.070 1.00 0.00 H ATOM 192 HH TYR A 13 -7.581 3.472 -1.118 1.00 0.00 H ATOM 193 N PHE A 14 1.583 1.898 -0.620 1.00 0.00 N ATOM 194 CA PHE A 14 2.966 2.350 -0.499 1.00 0.00 C ATOM 195 C PHE A 14 3.840 1.748 -1.575 1.00 0.00 C ATOM 196 O PHE A 14 4.618 2.478 -2.168 1.00 0.00 O ATOM 197 CB PHE A 14 3.568 2.012 0.887 1.00 0.00 C ATOM 198 CG PHE A 14 4.980 2.606 0.980 1.00 0.00 C ATOM 199 CD1 PHE A 14 5.153 3.944 1.352 1.00 0.00 C ATOM 200 CD2 PHE A 14 6.102 1.822 0.688 1.00 0.00 C ATOM 201 CE1 PHE A 14 6.435 4.494 1.432 1.00 0.00 C ATOM 202 CE2 PHE A 14 7.385 2.371 0.769 1.00 0.00 C ATOM 203 CZ PHE A 14 7.553 3.707 1.141 1.00 0.00 C ATOM 204 H PHE A 14 1.174 1.362 0.121 1.00 0.00 H ATOM 205 HA PHE A 14 2.969 3.449 -0.600 1.00 0.00 H ATOM 206 HB2 PHE A 14 2.933 2.440 1.679 1.00 0.00 H ATOM 207 HB3 PHE A 14 3.596 0.921 1.023 1.00 0.00 H ATOM 208 HD1 PHE A 14 4.291 4.563 1.578 1.00 0.00 H ATOM 209 HD2 PHE A 14 5.982 0.784 0.393 1.00 0.00 H ATOM 210 HE1 PHE A 14 6.563 5.533 1.721 1.00 0.00 H ATOM 211 HE2 PHE A 14 8.253 1.758 0.544 1.00 0.00 H ATOM 212 HZ PHE A 14 8.549 4.134 1.204 1.00 0.00 H ATOM 213 N CYS A 15 3.757 0.427 -1.857 1.00 0.00 N ATOM 214 CA CYS A 15 4.618 -0.125 -2.903 1.00 0.00 C ATOM 215 C CYS A 15 4.269 0.506 -4.233 1.00 0.00 C ATOM 216 O CYS A 15 5.165 0.721 -5.034 1.00 0.00 O ATOM 217 CB CYS A 15 4.567 -1.674 -3.001 1.00 0.00 C ATOM 218 SG CYS A 15 2.990 -2.278 -3.684 1.00 0.00 S ATOM 219 H CYS A 15 3.113 -0.172 -1.378 1.00 0.00 H ATOM 220 HA CYS A 15 5.659 0.140 -2.645 1.00 0.00 H ATOM 221 HB2 CYS A 15 5.378 -2.038 -3.654 1.00 0.00 H ATOM 222 HB3 CYS A 15 4.706 -2.112 -2.000 1.00 0.00 H ATOM 223 HG CYS A 15 3.077 -1.923 -4.623 1.00 0.00 H ATOM 224 N HIS A 16 2.973 0.819 -4.478 1.00 0.00 N ATOM 225 CA HIS A 16 2.593 1.476 -5.728 1.00 0.00 C ATOM 226 C HIS A 16 3.371 2.775 -5.751 1.00 0.00 C ATOM 227 O HIS A 16 4.060 3.022 -6.728 1.00 0.00 O ATOM 228 CB HIS A 16 1.050 1.660 -5.828 1.00 0.00 C ATOM 229 CG HIS A 16 0.516 1.862 -7.223 1.00 0.00 C ATOM 230 ND1 HIS A 16 0.314 0.877 -8.069 1.00 0.00 N ATOM 231 CD2 HIS A 16 0.155 3.034 -7.783 1.00 0.00 C ATOM 232 CE1 HIS A 16 -0.182 1.344 -9.171 1.00 0.00 C ATOM 233 NE2 HIS A 16 -0.297 2.590 -9.075 1.00 0.00 N ATOM 234 H HIS A 16 2.263 0.636 -3.799 1.00 0.00 H ATOM 235 HA HIS A 16 2.908 0.825 -6.562 1.00 0.00 H ATOM 236 HB2 HIS A 16 0.548 0.744 -5.482 1.00 0.00 H ATOM 237 HB3 HIS A 16 0.724 2.486 -5.179 1.00 0.00 H ATOM 238 HD1 HIS A 16 0.505 -0.120 -7.883 1.00 0.00 H ATOM 239 HD2 HIS A 16 0.187 4.041 -7.373 1.00 0.00 H ATOM 240 HE1 HIS A 16 -0.462 0.757 -10.046 1.00 0.00 H ATOM 241 N LEU A 17 3.314 3.589 -4.664 1.00 0.00 N ATOM 242 CA LEU A 17 4.258 4.700 -4.518 1.00 0.00 C ATOM 243 C LEU A 17 4.400 5.578 -5.746 1.00 0.00 C ATOM 244 O LEU A 17 5.455 6.176 -5.883 1.00 0.00 O ATOM 245 CB LEU A 17 4.148 5.542 -3.201 1.00 0.00 C ATOM 246 CG LEU A 17 2.757 6.116 -2.780 1.00 0.00 C ATOM 247 CD1 LEU A 17 2.904 6.919 -1.453 1.00 0.00 C ATOM 248 CD2 LEU A 17 2.126 7.030 -3.862 1.00 0.00 C ATOM 249 H LEU A 17 2.718 3.370 -3.892 1.00 0.00 H ATOM 250 HA LEU A 17 5.243 4.203 -4.449 1.00 0.00 H ATOM 251 HB2 LEU A 17 4.483 4.914 -2.361 1.00 0.00 H ATOM 252 HB3 LEU A 17 4.860 6.380 -3.270 1.00 0.00 H ATOM 253 HG LEU A 17 2.055 5.292 -2.577 1.00 0.00 H ATOM 254 HD11 LEU A 17 3.331 6.289 -0.656 1.00 0.00 H ATOM 255 HD12 LEU A 17 3.564 7.788 -1.601 1.00 0.00 H ATOM 256 HD13 LEU A 17 1.925 7.285 -1.105 1.00 0.00 H ATOM 257 HD21 LEU A 17 2.842 7.804 -4.175 1.00 0.00 H ATOM 258 HD22 LEU A 17 1.825 6.438 -4.734 1.00 0.00 H ATOM 259 HD23 LEU A 17 1.221 7.524 -3.474 1.00 0.00 H ATOM 260 N ASP A 18 3.401 5.674 -6.653 1.00 0.00 N ATOM 261 CA ASP A 18 3.541 6.549 -7.817 1.00 0.00 C ATOM 262 C ASP A 18 4.709 6.109 -8.675 1.00 0.00 C ATOM 263 O ASP A 18 5.670 6.849 -8.814 1.00 0.00 O ATOM 264 CB ASP A 18 3.615 8.040 -7.379 1.00 0.00 C ATOM 265 CG ASP A 18 3.526 9.008 -8.533 1.00 0.00 C ATOM 266 OD1 ASP A 18 3.549 8.566 -9.714 1.00 0.00 O ATOM 267 OD2 ASP A 18 3.429 10.236 -8.260 1.00 0.00 O ATOM 268 H ASP A 18 2.551 5.152 -6.554 1.00 0.00 H ATOM 269 HA ASP A 18 2.637 6.453 -8.444 1.00 0.00 H ATOM 270 HB2 ASP A 18 2.769 8.244 -6.704 1.00 0.00 H ATOM 271 HB3 ASP A 18 4.546 8.250 -6.833 1.00 0.00 H ATOM 272 N ILE A 19 4.614 4.897 -9.273 1.00 0.00 N ATOM 273 CA ILE A 19 5.624 4.445 -10.235 1.00 0.00 C ATOM 274 C ILE A 19 6.989 4.509 -9.590 1.00 0.00 C ATOM 275 O ILE A 19 7.885 5.155 -10.110 1.00 0.00 O ATOM 276 CB ILE A 19 5.499 5.224 -11.582 1.00 0.00 C ATOM 277 CG1 ILE A 19 4.000 5.272 -12.015 1.00 0.00 C ATOM 278 CG2 ILE A 19 6.381 4.574 -12.690 1.00 0.00 C ATOM 279 CD1 ILE A 19 3.749 5.981 -13.373 1.00 0.00 C ATOM 280 H ILE A 19 3.818 4.309 -9.108 1.00 0.00 H ATOM 281 HA ILE A 19 5.451 3.379 -10.460 1.00 0.00 H ATOM 282 HB ILE A 19 5.844 6.260 -11.420 1.00 0.00 H ATOM 283 HG12 ILE A 19 3.601 4.246 -12.073 1.00 0.00 H ATOM 284 HG13 ILE A 19 3.420 5.820 -11.254 1.00 0.00 H ATOM 285 HG21 ILE A 19 7.417 4.418 -12.359 1.00 0.00 H ATOM 286 HG22 ILE A 19 5.968 3.596 -12.979 1.00 0.00 H ATOM 287 HG23 ILE A 19 6.426 5.216 -13.582 1.00 0.00 H ATOM 288 HD11 ILE A 19 4.208 6.981 -13.374 1.00 0.00 H ATOM 289 HD12 ILE A 19 4.153 5.397 -14.213 1.00 0.00 H ATOM 290 HD13 ILE A 19 2.665 6.093 -13.539 1.00 0.00 H ATOM 291 N ILE A 20 7.156 3.849 -8.423 1.00 0.00 N ATOM 292 CA ILE A 20 8.459 3.759 -7.747 1.00 0.00 C ATOM 293 C ILE A 20 9.194 5.056 -7.431 1.00 0.00 C ATOM 294 O ILE A 20 10.181 4.956 -6.724 1.00 0.00 O ATOM 295 CB ILE A 20 9.276 2.535 -8.284 1.00 0.00 C ATOM 296 CG1 ILE A 20 10.495 2.173 -7.376 1.00 0.00 C ATOM 297 CG2 ILE A 20 9.693 2.713 -9.769 1.00 0.00 C ATOM 298 CD1 ILE A 20 11.055 0.742 -7.613 1.00 0.00 C ATOM 299 H ILE A 20 6.380 3.349 -8.028 1.00 0.00 H ATOM 300 HA ILE A 20 8.197 3.470 -6.712 1.00 0.00 H ATOM 301 HB ILE A 20 8.584 1.674 -8.249 1.00 0.00 H ATOM 302 HG12 ILE A 20 11.311 2.896 -7.531 1.00 0.00 H ATOM 303 HG13 ILE A 20 10.190 2.221 -6.317 1.00 0.00 H ATOM 304 HG21 ILE A 20 8.812 2.825 -10.416 1.00 0.00 H ATOM 305 HG22 ILE A 20 10.335 3.600 -9.879 1.00 0.00 H ATOM 306 HG23 ILE A 20 10.240 1.835 -10.140 1.00 0.00 H ATOM 307 HD11 ILE A 20 10.252 -0.008 -7.532 1.00 0.00 H ATOM 308 HD12 ILE A 20 11.530 0.645 -8.599 1.00 0.00 H ATOM 309 HD13 ILE A 20 11.818 0.510 -6.852 1.00 0.00 H ATOM 310 N TRP A 21 8.747 6.265 -7.859 1.00 0.00 N ATOM 311 CA TRP A 21 8.951 7.504 -7.101 1.00 0.00 C ATOM 312 C TRP A 21 9.286 8.648 -8.030 1.00 0.00 C ATOM 313 O TRP A 21 8.454 9.494 -8.323 1.00 0.00 O ATOM 314 CB TRP A 21 9.889 7.527 -5.862 1.00 0.00 C ATOM 315 CG TRP A 21 9.439 6.607 -4.750 1.00 0.00 C ATOM 316 CD1 TRP A 21 8.232 6.563 -4.160 1.00 0.00 C ATOM 317 CD2 TRP A 21 10.284 5.552 -4.083 1.00 0.00 C ATOM 318 NE1 TRP A 21 8.224 5.630 -3.242 1.00 0.00 N ATOM 319 CE2 TRP A 21 9.416 5.007 -3.156 1.00 0.00 C ATOM 320 CE3 TRP A 21 11.595 5.095 -4.226 1.00 0.00 C ATOM 321 CZ2 TRP A 21 9.805 3.975 -2.304 1.00 0.00 C ATOM 322 CZ3 TRP A 21 11.995 4.048 -3.387 1.00 0.00 C ATOM 323 CH2 TRP A 21 11.118 3.502 -2.436 1.00 0.00 C ATOM 324 OXT TRP A 21 10.538 8.674 -8.497 1.00 0.00 O ATOM 325 H TRP A 21 8.118 6.358 -8.624 1.00 0.00 H ATOM 326 HA TRP A 21 7.949 7.738 -6.703 1.00 0.00 H ATOM 327 HB2 TRP A 21 10.918 7.294 -6.174 1.00 0.00 H ATOM 328 HB3 TRP A 21 9.895 8.544 -5.438 1.00 0.00 H ATOM 329 HD1 TRP A 21 7.382 7.201 -4.398 1.00 0.00 H ATOM 330 HE1 TRP A 21 7.409 5.402 -2.653 1.00 0.00 H ATOM 331 HE3 TRP A 21 12.270 5.530 -4.954 1.00 0.00 H ATOM 332 HZ2 TRP A 21 9.120 3.559 -1.573 1.00 0.00 H ATOM 333 HZ3 TRP A 21 13.002 3.652 -3.475 1.00 0.00 H ATOM 334 HH2 TRP A 21 11.461 2.700 -1.791 1.00 0.00 H ATOM 335 HXT TRP A 21 10.705 9.423 -9.059 1.00 0.00 H TER 336 TRP A 21 CONECT 130 143 CONECT 143 130 144 149 CONECT 144 143 145 147 148 CONECT 145 144 146 156 CONECT 146 145 CONECT 147 144 150 151 152 CONECT 148 144 153 154 155 CONECT 149 143 CONECT 150 147 CONECT 151 147 CONECT 152 147 CONECT 153 148 CONECT 154 148 CONECT 155 148 CONECT 156 145 MASTER 98 0 1 2 0 0 0 6 335 1 15 2 END