USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 165 hydrogens (7 hets) 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 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 Set 1.1: A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 CYS N :NH3+ -144:sc= 0.563 (180deg=0.109) USER MOD Single : A 1 CYS SG : rot 180:sc= 0.162 USER MOD Single : A 2 SER OG : rot -47:sc= 0.436 USER MOD Single : A 4 SER OG : rot -53:sc= 0.659 USER MOD Single : A 5 SER OG : rot -52:sc= 0.72 USER MOD Single : A 15 CYS SG : rot -24:sc= 0.018 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- 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 0 H1 CYS A 1 -8.596 -10.743 12.319 1.00 0.00 H new ATOM 0 H2 CYS A 1 -7.577 -9.477 11.830 1.00 0.00 H new ATOM 0 H3 CYS A 1 -9.099 -9.131 12.497 1.00 0.00 H new ATOM 0 HA CYS A 1 -9.057 -10.822 10.122 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -11.100 -9.435 9.675 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -11.176 -10.396 11.139 1.00 0.00 H new ATOM 0 HG CYS A 1 -12.308 -7.844 11.704 1.00 0.00 H new 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 0 H SER A 2 -6.762 -10.174 9.424 1.00 0.00 H new ATOM 0 HA SER A 2 -5.485 -8.928 8.049 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.396 -9.376 6.511 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.134 -7.864 7.000 1.00 0.00 H new ATOM 0 HG SER A 2 -6.045 -6.842 6.285 1.00 0.00 H new 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 0 H ALA A 3 -5.668 -7.890 10.749 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.226 -5.921 11.827 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -3.490 -4.573 10.652 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -3.165 -6.315 10.484 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.873 -5.407 9.127 1.00 0.00 H new 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 0 H SER A 4 -7.797 -5.577 11.600 1.00 0.00 H new ATOM 0 HA SER A 4 -9.468 -4.116 11.090 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.105 -2.734 12.614 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.161 -2.137 11.264 1.00 0.00 H new ATOM 0 HG SER A 4 -9.226 -1.299 10.376 1.00 0.00 H new 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 0 H SER A 5 -8.498 -5.573 8.764 1.00 0.00 H new ATOM 0 HA SER A 5 -8.464 -5.411 6.537 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.859 -4.773 7.115 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.403 -3.085 6.997 1.00 0.00 H new ATOM 0 HG SER A 5 -9.649 -3.594 4.769 1.00 0.00 H new 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 0 H LEU A 6 -6.124 -3.979 7.731 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.828 -2.011 5.530 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.410 -2.253 8.107 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.540 -1.662 6.705 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.259 0.108 6.373 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.945 0.574 8.138 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.222 -1.001 7.357 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.478 -0.927 8.972 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.633 1.488 8.382 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.063 0.016 9.202 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.232 0.599 7.741 1.00 0.00 H new 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 0 H LEU A 7 -3.126 -4.022 7.031 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.460 -4.957 5.734 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.933 -6.663 6.852 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.761 -6.882 5.324 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.171 -8.632 5.761 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.874 -8.667 3.619 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.577 -8.197 3.405 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.301 -6.957 3.369 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.321 -8.266 5.681 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.030 -6.510 5.693 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.453 -7.502 7.090 1.00 0.00 H new 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 0 H ASP A 8 -4.065 -5.891 3.280 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.112 -5.485 1.304 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -3.963 -5.681 -0.315 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.118 -6.898 0.936 1.00 0.00 H new 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 0 H LYS A 9 -4.693 -3.219 2.708 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.600 -1.308 0.719 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.059 -1.306 2.807 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.663 -0.818 3.747 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.791 1.218 3.376 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.518 1.247 2.171 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.541 2.039 1.108 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.183 0.460 0.439 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.952 -0.597 1.752 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.183 0.843 2.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.885 0.639 1.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.941 2.020 0.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.717 0.624 -0.194 1.00 0.00 H new 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 0 H GLU A 10 -2.340 -1.664 3.651 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.919 0.754 2.924 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.195 -0.148 5.251 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.163 -1.498 4.820 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.736 1.421 4.618 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.001 0.434 6.041 1.00 0.00 H new 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 0 H AIB A 11 -0.122 -2.869 2.668 1.00 0.00 H new HETATM 0 HB11 AIB A 11 1.863 -4.764 0.390 1.00 0.00 H new HETATM 0 HB12 AIB A 11 1.276 -4.772 2.070 1.00 0.00 H new HETATM 0 HB13 AIB A 11 0.130 -4.543 0.728 1.00 0.00 H new HETATM 0 HB21 AIB A 11 3.512 -2.960 0.982 1.00 0.00 H new HETATM 0 HB22 AIB A 11 2.960 -1.442 1.728 1.00 0.00 H new HETATM 0 HB23 AIB A 11 2.920 -2.958 2.660 1.00 0.00 H new 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 0 H VAL A 12 -0.940 -2.557 -0.227 1.00 0.00 H new ATOM 0 HA VAL A 12 0.340 -2.523 -2.757 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.485 -1.843 -1.953 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.038 -1.963 -4.392 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.932 -0.614 -4.037 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.305 -2.110 -4.769 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.974 -4.058 -3.039 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.236 -4.273 -3.358 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.835 -4.235 -1.683 1.00 0.00 H new 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 0 H TYR A 13 -1.301 0.171 -0.720 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.986 2.033 -2.783 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.191 2.412 0.215 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.093 3.759 -0.903 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.017 0.925 -2.262 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.247 4.376 0.264 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.466 0.980 -2.553 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.691 4.472 -0.078 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.523 3.513 -1.070 1.00 0.00 H new 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 0 H PHE A 14 1.235 1.335 0.156 1.00 0.00 H new ATOM 0 HA PHE A 14 2.943 3.433 -0.616 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.937 2.416 1.679 1.00 0.00 H new ATOM 0 HB3 PHE A 14 3.605 0.932 1.028 1.00 0.00 H new ATOM 0 HD1 PHE A 14 4.291 4.554 1.578 1.00 0.00 H new ATOM 0 HD2 PHE A 14 5.976 0.789 0.399 1.00 0.00 H new ATOM 0 HE1 PHE A 14 6.562 5.527 1.719 1.00 0.00 H new ATOM 0 HE2 PHE A 14 8.248 1.761 0.544 1.00 0.00 H new ATOM 0 HZ PHE A 14 8.544 4.131 1.204 1.00 0.00 H new 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 0 H CYS A 15 3.135 -0.238 -1.398 1.00 0.00 H new ATOM 0 HA CYS A 15 5.644 0.120 -2.629 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.388 -2.022 -3.628 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.718 -2.103 -2.010 1.00 0.00 H new ATOM 0 HG CYS A 15 2.060 -1.393 -3.477 1.00 0.00 H new 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 0 H HIS A 16 2.201 0.629 -3.839 1.00 0.00 H new ATOM 0 HA HIS A 16 2.839 0.879 -6.606 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.567 0.784 -5.395 1.00 0.00 H new ATOM 0 HB3 HIS A 16 0.762 2.517 -5.219 1.00 0.00 H new ATOM 0 HD2 HIS A 16 0.194 4.033 -7.374 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.453 0.755 -10.035 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -0.659 3.200 -9.808 1.00 0.00 H new 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 0 H LEU A 17 2.641 3.493 -3.903 1.00 0.00 H new ATOM 0 HA LEU A 17 5.198 4.158 -4.413 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.508 4.919 -2.382 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.837 6.382 -3.290 1.00 0.00 H new ATOM 0 HG LEU A 17 2.090 5.264 -2.647 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.933 7.319 -1.160 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.277 6.260 -0.669 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.605 7.740 -1.601 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.162 7.397 -3.511 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.787 7.874 -4.056 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.985 6.462 -4.781 1.00 0.00 H new 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 0 H ASP A 18 2.517 5.168 -6.597 1.00 0.00 H new ATOM 0 HA ASP A 18 2.653 6.463 -8.444 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.806 8.246 -6.678 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.550 8.208 -6.844 1.00 0.00 H new 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 0 H ILE A 19 3.859 4.232 -9.104 1.00 0.00 H new ATOM 0 HA ILE A 19 5.459 3.402 -10.505 1.00 0.00 H new ATOM 0 HB ILE A 19 5.860 6.242 -11.438 1.00 0.00 H new ATOM 0 HG12 ILE A 19 3.619 4.253 -12.075 1.00 0.00 H new ATOM 0 HG13 ILE A 19 3.427 5.782 -11.241 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.274 5.137 -13.617 1.00 0.00 H new ATOM 0 HG22 ILE A 19 7.425 4.585 -12.377 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.062 3.545 -12.852 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.682 5.970 -13.598 1.00 0.00 H new ATOM 0 HD12 ILE A 19 4.097 7.012 -13.315 1.00 0.00 H new ATOM 0 HD13 ILE A 19 4.291 5.459 -14.162 1.00 0.00 H new 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 0 H ILE A 20 6.400 3.371 -7.933 1.00 0.00 H new ATOM 0 HA ILE A 20 8.252 3.529 -6.702 1.00 0.00 H new ATOM 0 HB ILE A 20 8.599 1.682 -8.242 1.00 0.00 H new ATOM 0 HG12 ILE A 20 11.291 2.897 -7.548 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.198 2.268 -6.331 1.00 0.00 H new ATOM 0 HG21 ILE A 20 10.257 1.839 -10.096 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.802 2.821 -10.387 1.00 0.00 H new ATOM 0 HG23 ILE A 20 10.314 3.603 -9.868 1.00 0.00 H new ATOM 0 HD11 ILE A 20 11.899 0.566 -6.946 1.00 0.00 H new ATOM 0 HD12 ILE A 20 10.275 0.008 -7.412 1.00 0.00 H new ATOM 0 HD13 ILE A 20 11.385 0.647 -8.648 1.00 0.00 H new 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 0 H TRP A 21 8.240 6.397 -8.734 1.00 0.00 H new ATOM 0 HA TRP A 21 7.976 7.608 -6.626 1.00 0.00 H new ATOM 0 HB2 TRP A 21 10.895 7.245 -6.172 1.00 0.00 H new ATOM 0 HB3 TRP A 21 9.948 8.546 -5.479 1.00 0.00 H new ATOM 0 HD1 TRP A 21 7.396 7.201 -4.406 1.00 0.00 H new ATOM 0 HE1 TRP A 21 7.416 5.403 -2.663 1.00 0.00 H new ATOM 0 HE3 TRP A 21 12.269 5.529 -4.950 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 9.126 3.559 -1.575 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 12.997 3.653 -3.473 1.00 0.00 H new ATOM 0 HH2 TRP A 21 11.461 2.703 -1.795 1.00 0.00 H new 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 END