USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 128 hydrogens (7 hets) HEADER CONTRACTILE PROTEIN 03-SEP-98 3CMH TITLE SYNTHETIC LINEAR TRUNCATED ENDOTHELIN-1 AGONIST COMPND MOL_ID: 1; COMPND 2 MOLECULE: PROTEIN (ENDOTHELIN-1); COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 OTHER_DETAILS: TRUNCATED ET-1 ANALOGUE AIB AT POSITION 11 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 3CMH 1 VERSN REVDAT 1 29-SEP-99 3CMH 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 3CMH 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 RCSB007006. 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: 2D NMR METHODS USED 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 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 TRP A 21 CE2 - CD2 - CG ANGL. DEV. = -4.8 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 ASP A 8 -75.54 -168.14 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 6CMH RELATED DB: PDB DBREF 3CMH A 7 21 UNP P22388 EDN1_RAT 59 73 SEQADV 3CMH LEU A 7 UNP P22388 MET 59 CONFLICT SEQADV 3CMH AIB A 11 UNP P22388 CYS 63 CONFLICT SEQRES 1 A 15 LEU ASP LYS GLU AIB VAL TYR PHE CYS HIS LEU ASP ILE SEQRES 2 A 15 ILE TRP MODRES 3CMH 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 LYS A 9 LEU A 17 5 9 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 Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot -15:sc= 0.0195 USER MOD Single : A 16 HIS : no HD1:sc= -0.453 X(o=-0.45,f=-0.094) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 7 -3.415 6.708 8.242 1.00 0.00 N ATOM 2 CA LEU A 7 -2.461 6.284 7.219 1.00 0.00 C ATOM 3 C LEU A 7 -1.854 7.457 6.476 1.00 0.00 C ATOM 4 O LEU A 7 -2.408 8.542 6.534 1.00 0.00 O ATOM 5 CB LEU A 7 -3.113 5.232 6.274 1.00 0.00 C ATOM 6 CG LEU A 7 -4.560 5.563 5.794 1.00 0.00 C ATOM 7 CD1 LEU A 7 -4.655 6.831 4.901 1.00 0.00 C ATOM 8 CD2 LEU A 7 -5.137 4.352 5.009 1.00 0.00 C ATOM 0 HA LEU A 7 -1.622 5.798 7.716 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.477 5.114 5.397 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.131 4.270 6.787 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.138 5.768 6.695 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -5.692 6.993 4.609 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.295 7.696 5.458 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.044 6.694 4.009 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.148 4.584 4.674 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.507 4.145 4.144 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.162 3.476 5.658 1.00 0.00 H new ATOM 21 N ASP A 8 -0.704 7.262 5.786 1.00 0.00 N ATOM 22 CA ASP A 8 -0.069 8.367 5.064 1.00 0.00 C ATOM 23 C ASP A 8 1.019 7.839 4.150 1.00 0.00 C ATOM 24 O ASP A 8 0.804 7.779 2.949 1.00 0.00 O ATOM 25 CB ASP A 8 0.492 9.449 6.032 1.00 0.00 C ATOM 26 CG ASP A 8 1.418 10.391 5.305 1.00 0.00 C ATOM 27 OD1 ASP A 8 0.905 11.293 4.587 1.00 0.00 O ATOM 28 OD2 ASP A 8 2.665 10.236 5.439 1.00 0.00 O ATOM 0 H ASP A 8 -0.215 6.369 5.720 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.834 8.851 4.457 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.332 10.010 6.473 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.026 8.968 6.852 1.00 0.00 H new ATOM 33 N LYS A 9 2.200 7.446 4.686 1.00 0.00 N ATOM 34 CA LYS A 9 3.225 6.851 3.831 1.00 0.00 C ATOM 35 C LYS A 9 2.762 5.466 3.447 1.00 0.00 C ATOM 36 O LYS A 9 2.915 5.089 2.297 1.00 0.00 O ATOM 37 CB LYS A 9 4.599 6.765 4.555 1.00 0.00 C ATOM 38 CG LYS A 9 5.691 6.043 3.714 1.00 0.00 C ATOM 39 CD LYS A 9 5.975 6.655 2.312 1.00 0.00 C ATOM 40 CE LYS A 9 6.442 8.135 2.385 1.00 0.00 C ATOM 41 NZ LYS A 9 6.900 8.625 1.063 1.00 0.00 N ATOM 0 H LYS A 9 2.450 7.530 5.671 1.00 0.00 H new ATOM 0 HA LYS A 9 3.363 7.477 2.949 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.940 7.772 4.794 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.472 6.239 5.501 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.620 6.040 4.284 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.394 5.002 3.583 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.739 6.062 1.810 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.073 6.593 1.704 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.623 8.759 2.742 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.252 8.227 3.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.205 9.616 1.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.698 8.044 0.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.119 8.560 0.379 1.00 0.00 H new ATOM 55 N GLU A 10 2.187 4.694 4.398 1.00 0.00 N ATOM 56 CA GLU A 10 1.704 3.356 4.066 1.00 0.00 C ATOM 57 C GLU A 10 0.822 3.417 2.840 1.00 0.00 C ATOM 58 O GLU A 10 0.941 2.537 2.001 1.00 0.00 O ATOM 59 CB GLU A 10 0.877 2.720 5.219 1.00 0.00 C ATOM 60 CG GLU A 10 1.768 2.150 6.356 1.00 0.00 C ATOM 61 CD GLU A 10 2.680 3.190 6.954 1.00 0.00 C ATOM 62 OE1 GLU A 10 2.161 4.264 7.365 1.00 0.00 O ATOM 63 OE2 GLU A 10 3.917 2.953 7.018 1.00 0.00 O ATOM 0 H GLU A 10 2.054 4.973 5.370 1.00 0.00 H new ATOM 0 HA GLU A 10 2.586 2.741 3.889 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.203 3.470 5.633 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.255 1.921 4.816 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.132 1.737 7.139 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.367 1.328 5.965 1.00 0.00 H new HETATM 70 N AIB A 11 -0.056 4.441 2.731 1.00 0.00 N HETATM 71 CA AIB A 11 -0.942 4.538 1.571 1.00 0.00 C HETATM 72 C AIB A 11 -0.161 4.307 0.295 1.00 0.00 C HETATM 73 O AIB A 11 -0.610 3.550 -0.550 1.00 0.00 O HETATM 74 CB1 AIB A 11 -1.573 5.954 1.459 1.00 0.00 C HETATM 75 CB2 AIB A 11 -2.065 3.486 1.771 1.00 0.00 C HETATM 0 H AIB A 11 -0.162 5.188 3.417 1.00 0.00 H new HETATM 0 HB11 AIB A 11 -2.226 5.993 0.587 1.00 0.00 H new HETATM 0 HB12 AIB A 11 -2.153 6.166 2.357 1.00 0.00 H new HETATM 0 HB13 AIB A 11 -0.783 6.697 1.354 1.00 0.00 H new HETATM 0 HB21 AIB A 11 -2.753 3.523 0.926 1.00 0.00 H new HETATM 0 HB22 AIB A 11 -1.624 2.491 1.837 1.00 0.00 H new HETATM 0 HB23 AIB A 11 -2.608 3.704 2.690 1.00 0.00 H new ATOM 83 N VAL A 12 1.024 4.947 0.152 1.00 0.00 N ATOM 84 CA VAL A 12 1.815 4.783 -1.069 1.00 0.00 C ATOM 85 C VAL A 12 1.940 3.309 -1.366 1.00 0.00 C ATOM 86 O VAL A 12 1.712 2.911 -2.497 1.00 0.00 O ATOM 87 CB VAL A 12 3.245 5.404 -0.965 1.00 0.00 C ATOM 88 CG1 VAL A 12 4.148 5.000 -2.165 1.00 0.00 C ATOM 89 CG2 VAL A 12 3.175 6.954 -0.869 1.00 0.00 C ATOM 0 H VAL A 12 1.436 5.564 0.852 1.00 0.00 H new ATOM 0 HA VAL A 12 1.296 5.313 -1.867 1.00 0.00 H new ATOM 0 HB VAL A 12 3.691 5.005 -0.054 1.00 0.00 H new ATOM 0 HG11 VAL A 12 5.132 5.455 -2.049 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.251 3.915 -2.194 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.695 5.346 -3.094 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.184 7.360 -0.798 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.686 7.352 -1.758 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.606 7.238 0.016 1.00 0.00 H new ATOM 99 N TYR A 13 2.306 2.487 -0.359 1.00 0.00 N ATOM 100 CA TYR A 13 2.518 1.071 -0.633 1.00 0.00 C ATOM 101 C TYR A 13 1.224 0.448 -1.099 1.00 0.00 C ATOM 102 O TYR A 13 1.179 -0.051 -2.212 1.00 0.00 O ATOM 103 CB TYR A 13 3.065 0.284 0.595 1.00 0.00 C ATOM 104 CG TYR A 13 4.186 1.010 1.358 1.00 0.00 C ATOM 105 CD1 TYR A 13 5.123 1.819 0.703 1.00 0.00 C ATOM 106 CD2 TYR A 13 4.272 0.870 2.749 1.00 0.00 C ATOM 107 CE1 TYR A 13 6.087 2.518 1.434 1.00 0.00 C ATOM 108 CE2 TYR A 13 5.244 1.558 3.480 1.00 0.00 C ATOM 109 CZ TYR A 13 6.168 2.378 2.822 1.00 0.00 C ATOM 110 OH TYR A 13 7.173 3.056 3.520 1.00 0.00 O ATOM 0 H TYR A 13 2.453 2.774 0.609 1.00 0.00 H new ATOM 0 HA TYR A 13 3.278 1.009 -1.412 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.242 0.086 1.282 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.438 -0.683 0.257 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.100 1.903 -0.373 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.578 0.222 3.263 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.776 3.173 0.921 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.282 1.457 4.555 1.00 0.00 H new ATOM 0 HH TYR A 13 7.097 2.859 4.477 1.00 0.00 H new ATOM 120 N PHE A 14 0.166 0.451 -0.257 1.00 0.00 N ATOM 121 CA PHE A 14 -0.986 -0.406 -0.533 1.00 0.00 C ATOM 122 C PHE A 14 -1.845 0.172 -1.632 1.00 0.00 C ATOM 123 O PHE A 14 -2.251 -0.566 -2.514 1.00 0.00 O ATOM 124 CB PHE A 14 -1.836 -0.650 0.746 1.00 0.00 C ATOM 125 CG PHE A 14 -0.984 -0.933 1.999 1.00 0.00 C ATOM 126 CD1 PHE A 14 0.184 -1.705 1.938 1.00 0.00 C ATOM 127 CD2 PHE A 14 -1.378 -0.409 3.237 1.00 0.00 C ATOM 128 CE1 PHE A 14 0.975 -1.894 3.075 1.00 0.00 C ATOM 129 CE2 PHE A 14 -0.614 -0.635 4.385 1.00 0.00 C ATOM 130 CZ PHE A 14 0.582 -1.352 4.301 1.00 0.00 C ATOM 0 H PHE A 14 0.094 1.019 0.587 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.598 -1.368 -0.869 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.462 0.223 0.930 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.507 -1.492 0.573 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.476 -2.159 1.003 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.283 0.177 3.305 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.892 -2.460 3.005 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.949 -0.255 5.339 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.198 -1.486 5.178 1.00 0.00 H new ATOM 140 N CYS A 15 -2.137 1.490 -1.596 1.00 0.00 N ATOM 141 CA CYS A 15 -2.968 2.077 -2.644 1.00 0.00 C ATOM 142 C CYS A 15 -2.352 1.810 -3.996 1.00 0.00 C ATOM 143 O CYS A 15 -3.080 1.475 -4.917 1.00 0.00 O ATOM 144 CB CYS A 15 -3.123 3.611 -2.467 1.00 0.00 C ATOM 145 SG CYS A 15 -4.135 4.310 -3.813 1.00 0.00 S ATOM 0 H CYS A 15 -1.819 2.139 -0.877 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.953 1.617 -2.572 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.588 3.827 -1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.141 4.083 -2.460 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.233 3.443 -4.777 1.00 0.00 H new ATOM 151 N HIS A 16 -1.016 1.964 -4.139 1.00 0.00 N ATOM 152 CA HIS A 16 -0.408 1.784 -5.454 1.00 0.00 C ATOM 153 C HIS A 16 -0.384 0.318 -5.824 1.00 0.00 C ATOM 154 O HIS A 16 -0.999 -0.040 -6.817 1.00 0.00 O ATOM 155 CB HIS A 16 1.016 2.398 -5.535 1.00 0.00 C ATOM 156 CG HIS A 16 1.038 3.889 -5.291 1.00 0.00 C ATOM 157 ND1 HIS A 16 2.148 4.591 -5.338 1.00 0.00 N ATOM 158 CD2 HIS A 16 -0.005 4.698 -5.009 1.00 0.00 C ATOM 159 CE1 HIS A 16 1.887 5.838 -5.105 1.00 0.00 C ATOM 160 NE2 HIS A 16 0.656 5.971 -4.902 1.00 0.00 N ATOM 0 H HIS A 16 -0.370 2.203 -3.387 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.024 2.322 -6.175 1.00 0.00 H new ATOM 0 HB2 HIS A 16 1.658 1.907 -4.803 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.438 2.191 -6.519 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.051 4.455 -4.895 1.00 0.00 H new ATOM 0 HE1 HIS A 16 2.614 6.637 -5.088 1.00 0.00 H new ATOM 0 HE2 HIS A 16 0.191 6.854 -4.692 1.00 0.00 H new ATOM 168 N LEU A 17 0.319 -0.552 -5.061 1.00 0.00 N ATOM 169 CA LEU A 17 0.452 -1.946 -5.491 1.00 0.00 C ATOM 170 C LEU A 17 -0.916 -2.596 -5.544 1.00 0.00 C ATOM 171 O LEU A 17 -1.177 -3.318 -6.494 1.00 0.00 O ATOM 172 CB LEU A 17 1.553 -2.720 -4.701 1.00 0.00 C ATOM 173 CG LEU A 17 1.219 -3.037 -3.210 1.00 0.00 C ATOM 174 CD1 LEU A 17 0.535 -4.422 -3.061 1.00 0.00 C ATOM 175 CD2 LEU A 17 2.488 -2.986 -2.313 1.00 0.00 C ATOM 0 H LEU A 17 0.782 -0.319 -4.182 1.00 0.00 H new ATOM 0 HA LEU A 17 0.836 -1.982 -6.511 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.752 -3.659 -5.217 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.474 -2.138 -4.732 1.00 0.00 H new ATOM 0 HG LEU A 17 0.526 -2.265 -2.878 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.317 -4.609 -2.009 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.394 -4.432 -3.631 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.201 -5.199 -3.437 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.214 -3.212 -1.282 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.212 -3.720 -2.666 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.928 -1.990 -2.361 1.00 0.00 H new ATOM 187 N ASP A 18 -1.812 -2.326 -4.565 1.00 0.00 N ATOM 188 CA ASP A 18 -3.199 -2.790 -4.653 1.00 0.00 C ATOM 189 C ASP A 18 -3.303 -4.294 -4.781 1.00 0.00 C ATOM 190 O ASP A 18 -3.748 -4.780 -5.809 1.00 0.00 O ATOM 191 CB ASP A 18 -3.918 -2.026 -5.798 1.00 0.00 C ATOM 192 CG ASP A 18 -5.393 -2.337 -5.811 1.00 0.00 C ATOM 193 OD1 ASP A 18 -6.114 -1.833 -4.907 1.00 0.00 O ATOM 194 OD2 ASP A 18 -5.846 -3.084 -6.720 1.00 0.00 O ATOM 0 H ASP A 18 -1.595 -1.797 -3.721 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.709 -2.562 -3.717 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.770 -0.953 -5.674 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.476 -2.300 -6.756 1.00 0.00 H new ATOM 199 N ILE A 19 -2.905 -5.040 -3.722 1.00 0.00 N ATOM 200 CA ILE A 19 -3.036 -6.503 -3.716 1.00 0.00 C ATOM 201 C ILE A 19 -3.204 -6.906 -2.263 1.00 0.00 C ATOM 202 O ILE A 19 -2.495 -6.335 -1.449 1.00 0.00 O ATOM 203 CB ILE A 19 -1.800 -7.250 -4.312 1.00 0.00 C ATOM 204 CG1 ILE A 19 -1.405 -6.704 -5.716 1.00 0.00 C ATOM 205 CG2 ILE A 19 -2.073 -8.779 -4.397 1.00 0.00 C ATOM 206 CD1 ILE A 19 -0.107 -7.328 -6.298 1.00 0.00 C ATOM 0 H ILE A 19 -2.496 -4.650 -2.873 1.00 0.00 H new ATOM 0 HA ILE A 19 -3.882 -6.780 -4.345 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.963 -7.069 -3.637 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.226 -6.888 -6.409 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.278 -5.623 -5.651 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.201 -9.282 -4.815 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.273 -9.169 -3.399 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -2.937 -8.959 -5.037 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.098 -6.895 -7.277 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.728 -7.122 -5.628 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.235 -8.406 -6.398 1.00 0.00 H new ATOM 218 N ILE A 20 -4.098 -7.854 -1.893 1.00 0.00 N ATOM 219 CA ILE A 20 -4.193 -8.242 -0.484 1.00 0.00 C ATOM 220 C ILE A 20 -2.896 -8.951 -0.157 1.00 0.00 C ATOM 221 O ILE A 20 -2.173 -8.483 0.709 1.00 0.00 O ATOM 222 CB ILE A 20 -5.461 -9.089 -0.150 1.00 0.00 C ATOM 223 CG1 ILE A 20 -6.745 -8.233 -0.382 1.00 0.00 C ATOM 224 CG2 ILE A 20 -5.388 -9.619 1.311 1.00 0.00 C ATOM 225 CD1 ILE A 20 -8.069 -9.029 -0.226 1.00 0.00 C ATOM 0 H ILE A 20 -4.733 -8.340 -2.526 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.322 -7.361 0.145 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.503 -9.953 -0.813 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.747 -7.401 0.323 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.707 -7.803 -1.383 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -6.279 -10.208 1.529 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.503 -10.244 1.428 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -5.331 -8.777 2.001 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.915 -8.365 -0.402 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.091 -9.845 -0.949 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.132 -9.437 0.783 1.00 0.00 H new ATOM 237 N TRP A 21 -2.583 -10.068 -0.854 1.00 0.00 N ATOM 238 CA TRP A 21 -1.283 -10.722 -0.684 1.00 0.00 C ATOM 239 C TRP A 21 -1.065 -11.191 0.733 1.00 0.00 C ATOM 240 O TRP A 21 -1.956 -11.124 1.565 1.00 0.00 O ATOM 241 CB TRP A 21 -0.136 -9.776 -1.134 1.00 0.00 C ATOM 242 CG TRP A 21 1.138 -10.546 -1.359 1.00 0.00 C ATOM 243 CD1 TRP A 21 2.263 -10.510 -0.625 1.00 0.00 C ATOM 244 CD2 TRP A 21 1.376 -11.522 -2.483 1.00 0.00 C ATOM 245 NE1 TRP A 21 3.145 -11.327 -1.144 1.00 0.00 N ATOM 246 CE2 TRP A 21 2.668 -11.948 -2.240 1.00 0.00 C ATOM 247 CE3 TRP A 21 0.627 -11.991 -3.561 1.00 0.00 C ATOM 248 CZ2 TRP A 21 3.293 -12.885 -3.062 1.00 0.00 C ATOM 249 CZ3 TRP A 21 1.245 -12.931 -4.396 1.00 0.00 C ATOM 250 CH2 TRP A 21 2.554 -13.374 -4.147 1.00 0.00 C ATOM 0 H TRP A 21 -3.205 -10.521 -1.524 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.278 -11.608 -1.319 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -0.422 -9.262 -2.052 1.00 0.00 H new ATOM 0 HB3 TRP A 21 0.027 -9.009 -0.377 1.00 0.00 H new ATOM 0 HD1 TRP A 21 2.416 -9.903 0.255 1.00 0.00 H new ATOM 0 HE1 TRP A 21 4.080 -11.475 -0.764 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -0.380 -11.647 -3.744 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 4.302 -13.219 -2.871 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 0.705 -13.322 -5.246 1.00 0.00 H new ATOM 0 HH2 TRP A 21 3.000 -14.106 -4.805 1.00 0.00 H new TER 261 TRP A 21 CONECT 57 70 CONECT 70 57 71 76 CONECT 71 70 72 74 75 CONECT 72 71 73 83 CONECT 73 72 CONECT 74 71 77 78 79 CONECT 75 71 80 81 82 CONECT 76 70 CONECT 77 74 CONECT 78 74 CONECT 79 74 CONECT 80 75 CONECT 81 75 CONECT 82 75 CONECT 83 72 END