USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 121 hydrogens (0 hets) HEADER VASOCONSTRICTOR 16-DEC-91 1EDP TITLE CONFORMATIONAL ISOMERISM OF ENDOTHELIN IN ACIDIC AQUEOUS TITLE 2 MEDIA: A QUANTITATIVE NOESY ANALYSIS COMPND MOL_ID: 1; COMPND 2 MOLECULE: ENDOTHELIN-1 PRECURSOR; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606 KEYWDS VASOCONSTRICTOR EXPDTA SOLUTION NMR AUTHOR N.H.ANDERSEN,C.CHEN REVDAT 3 24-FEB-09 1EDP 1 VERSN REVDAT 2 01-APR-03 1EDP 1 JRNL REVDAT 1 31-OCT-93 1EDP 0 JRNL AUTH N.H.ANDERSEN,C.P.CHEN,T.M.MARSCHNER, JRNL AUTH 2 S.R.KRYSTEK JR.,D.A.BASSOLINO JRNL TITL CONFORMATIONAL ISOMERISM OF ENDOTHELIN IN ACIDIC JRNL TITL 2 AQUEOUS MEDIA: A QUANTITATIVE NOESY ANALYSIS. JRNL REF BIOCHEMISTRY V. 31 1280 1992 JRNL REFN ISSN 0006-2960 JRNL PMID 1736987 JRNL DOI 10.1021/BI00120A003 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH S.R.KRYSTEKJUNIOR,D.A.BASSOLINO,J.NOVOTNY,C.CHEN, REMARK 1 AUTH 2 T.M.MARSCHNER,N.H.ANDERSEN REMARK 1 TITL CONFORMATION OF ENDOTHELIN IN AQUEOUS ETHYLENE REMARK 1 TITL 2 GLYCOL DETERMINED BY 1H-NMR AND MOLECULAR DYNAMICS REMARK 1 TITL 3 SIMULATIONS REMARK 1 REF FEBS LETT. V. 281 212 1991 REMARK 1 REFN ISSN 0014-5793 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1EDP COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 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 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 96.65 -62.07 REMARK 500 PHE A 14 -71.10 -43.73 REMARK 500 HIS A 16 57.11 70.79 REMARK 500 REMARK 500 REMARK: NULL DBREF 1EDP A 1 17 UNP P05305 EDN1_HUMAN 53 69 SEQRES 1 A 17 CYS SER CYS SER SER LEU MET ASP LYS GLU CYS VAL TYR SEQRES 2 A 17 PHE CYS HIS LEU HELIX 1 A LYS A 9 CYS A 15 1 7 SSBOND *** CYS A 1 CYS A 15 1555 1555 2.05 SSBOND *** CYS A 3 CYS A 11 1555 1555 2.02 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 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0546 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 172:sc= 0.231 (180deg=0.21) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 33.251 23.084 -9.443 1.00 0.00 N ATOM 2 CA CYS A 1 33.218 21.757 -8.816 1.00 0.00 C ATOM 3 C CYS A 1 32.629 21.798 -7.404 1.00 0.00 C ATOM 4 O CYS A 1 33.044 22.574 -6.550 1.00 0.00 O ATOM 5 CB CYS A 1 34.634 21.190 -8.750 1.00 0.00 C ATOM 6 SG CYS A 1 34.782 19.463 -8.175 1.00 0.00 S ATOM 0 H1 CYS A 1 33.657 23.007 -10.397 1.00 0.00 H new ATOM 0 H2 CYS A 1 32.284 23.461 -9.508 1.00 0.00 H new ATOM 0 H3 CYS A 1 33.835 23.725 -8.869 1.00 0.00 H new ATOM 0 HA CYS A 1 32.577 21.122 -9.427 1.00 0.00 H new ATOM 0 HB2 CYS A 1 35.078 21.260 -9.743 1.00 0.00 H new ATOM 0 HB3 CYS A 1 35.227 21.823 -8.090 1.00 0.00 H new ATOM 13 N SER A 2 31.675 20.900 -7.141 1.00 0.00 N ATOM 14 CA SER A 2 31.036 20.904 -5.820 1.00 0.00 C ATOM 15 C SER A 2 30.502 19.510 -5.535 1.00 0.00 C ATOM 16 O SER A 2 30.191 18.766 -6.461 1.00 0.00 O ATOM 17 CB SER A 2 29.886 21.930 -5.795 1.00 0.00 C ATOM 18 OG SER A 2 29.832 22.745 -6.983 1.00 0.00 O ATOM 0 H SER A 2 31.339 20.190 -7.792 1.00 0.00 H new ATOM 0 HA SER A 2 31.762 21.183 -5.056 1.00 0.00 H new ATOM 0 HB2 SER A 2 28.939 21.403 -5.679 1.00 0.00 H new ATOM 0 HB3 SER A 2 30.001 22.575 -4.924 1.00 0.00 H new ATOM 0 HG SER A 2 29.085 23.375 -6.914 1.00 0.00 H new ATOM 24 N CYS A 3 30.357 19.195 -4.246 1.00 0.00 N ATOM 25 CA CYS A 3 29.871 17.878 -3.799 1.00 0.00 C ATOM 26 C CYS A 3 28.499 18.054 -3.158 1.00 0.00 C ATOM 27 O CYS A 3 28.025 19.170 -2.996 1.00 0.00 O ATOM 28 CB CYS A 3 30.860 17.293 -2.782 1.00 0.00 C ATOM 29 SG CYS A 3 31.330 15.586 -3.141 1.00 0.00 S ATOM 0 H CYS A 3 30.570 19.838 -3.483 1.00 0.00 H new ATOM 0 HA CYS A 3 29.790 17.196 -4.646 1.00 0.00 H new ATOM 0 HB2 CYS A 3 31.757 17.912 -2.760 1.00 0.00 H new ATOM 0 HB3 CYS A 3 30.417 17.339 -1.787 1.00 0.00 H new ATOM 34 N SER A 4 27.898 16.934 -2.741 1.00 0.00 N ATOM 35 CA SER A 4 26.598 16.994 -2.053 1.00 0.00 C ATOM 36 C SER A 4 26.668 17.675 -0.689 1.00 0.00 C ATOM 37 O SER A 4 25.952 18.614 -0.380 1.00 0.00 O ATOM 38 CB SER A 4 26.035 15.582 -1.914 1.00 0.00 C ATOM 39 OG SER A 4 25.863 15.011 -3.221 1.00 0.00 O ATOM 0 H SER A 4 28.277 15.995 -2.862 1.00 0.00 H new ATOM 0 HA SER A 4 25.936 17.608 -2.664 1.00 0.00 H new ATOM 0 HB2 SER A 4 26.710 14.965 -1.321 1.00 0.00 H new ATOM 0 HB3 SER A 4 25.081 15.608 -1.387 1.00 0.00 H new ATOM 0 HG SER A 4 25.503 14.103 -3.137 1.00 0.00 H new ATOM 45 N SER A 5 27.588 17.170 0.130 1.00 0.00 N ATOM 46 CA SER A 5 27.779 17.697 1.480 1.00 0.00 C ATOM 47 C SER A 5 29.211 18.136 1.639 1.00 0.00 C ATOM 48 O SER A 5 30.100 17.339 1.904 1.00 0.00 O ATOM 49 CB SER A 5 27.390 16.644 2.516 1.00 0.00 C ATOM 50 OG SER A 5 25.954 16.569 2.528 1.00 0.00 O ATOM 0 H SER A 5 28.210 16.400 -0.116 1.00 0.00 H new ATOM 0 HA SER A 5 27.134 18.561 1.639 1.00 0.00 H new ATOM 0 HB2 SER A 5 27.824 15.677 2.263 1.00 0.00 H new ATOM 0 HB3 SER A 5 27.769 16.915 3.501 1.00 0.00 H new ATOM 0 HG SER A 5 25.667 15.899 3.183 1.00 0.00 H new ATOM 56 N LEU A 6 29.431 19.446 1.485 1.00 0.00 N ATOM 57 CA LEU A 6 30.763 20.016 1.767 1.00 0.00 C ATOM 58 C LEU A 6 31.309 19.611 3.147 1.00 0.00 C ATOM 59 O LEU A 6 32.484 19.593 3.449 1.00 0.00 O ATOM 60 CB LEU A 6 30.722 21.559 1.646 1.00 0.00 C ATOM 61 CG LEU A 6 31.499 22.105 0.437 1.00 0.00 C ATOM 62 CD1 LEU A 6 30.804 21.756 -0.888 1.00 0.00 C ATOM 63 CD2 LEU A 6 31.662 23.625 0.574 1.00 0.00 C ATOM 0 H LEU A 6 28.730 20.119 1.176 1.00 0.00 H new ATOM 0 HA LEU A 6 31.444 19.604 1.022 1.00 0.00 H new ATOM 0 HB2 LEU A 6 29.683 21.882 1.575 1.00 0.00 H new ATOM 0 HB3 LEU A 6 31.130 21.997 2.557 1.00 0.00 H new ATOM 0 HG LEU A 6 32.482 21.634 0.422 1.00 0.00 H new ATOM 0 HD11 LEU A 6 31.383 22.159 -1.719 1.00 0.00 H new ATOM 0 HD12 LEU A 6 30.732 20.673 -0.987 1.00 0.00 H new ATOM 0 HD13 LEU A 6 29.804 22.189 -0.899 1.00 0.00 H new ATOM 0 HD21 LEU A 6 32.213 24.011 -0.284 1.00 0.00 H new ATOM 0 HD22 LEU A 6 30.679 24.094 0.615 1.00 0.00 H new ATOM 0 HD23 LEU A 6 32.210 23.851 1.489 1.00 0.00 H new ATOM 75 N MET A 7 30.371 19.296 4.042 1.00 0.00 N ATOM 76 CA MET A 7 30.818 18.892 5.377 1.00 0.00 C ATOM 77 C MET A 7 31.751 17.675 5.408 1.00 0.00 C ATOM 78 O MET A 7 32.749 17.623 6.144 1.00 0.00 O ATOM 79 CB MET A 7 29.617 18.590 6.282 1.00 0.00 C ATOM 80 CG MET A 7 30.095 18.163 7.680 1.00 0.00 C ATOM 81 SD MET A 7 29.021 18.720 9.030 1.00 0.00 S ATOM 82 CE MET A 7 27.584 17.638 8.768 1.00 0.00 C ATOM 0 H MET A 7 29.363 19.309 3.886 1.00 0.00 H new ATOM 0 HA MET A 7 31.392 19.746 5.737 1.00 0.00 H new ATOM 0 HB2 MET A 7 28.982 19.472 6.361 1.00 0.00 H new ATOM 0 HB3 MET A 7 29.010 17.799 5.841 1.00 0.00 H new ATOM 0 HG2 MET A 7 30.167 17.076 7.712 1.00 0.00 H new ATOM 0 HG3 MET A 7 31.099 18.553 7.844 1.00 0.00 H new ATOM 0 HE1 MET A 7 26.825 17.853 9.520 1.00 0.00 H new ATOM 0 HE2 MET A 7 27.171 17.815 7.775 1.00 0.00 H new ATOM 0 HE3 MET A 7 27.893 16.596 8.852 1.00 0.00 H new ATOM 92 N ASP A 8 31.288 16.642 4.702 1.00 0.00 N ATOM 93 CA ASP A 8 32.054 15.412 4.550 1.00 0.00 C ATOM 94 C ASP A 8 33.342 15.744 3.831 1.00 0.00 C ATOM 95 O ASP A 8 33.419 15.838 2.613 1.00 0.00 O ATOM 96 CB ASP A 8 31.253 14.376 3.761 1.00 0.00 C ATOM 97 CG ASP A 8 30.010 14.034 4.542 1.00 0.00 C ATOM 98 OD1 ASP A 8 30.157 13.512 5.641 1.00 0.00 O ATOM 99 OD2 ASP A 8 28.918 14.349 4.076 1.00 0.00 O ATOM 0 H ASP A 8 30.385 16.637 4.228 1.00 0.00 H new ATOM 0 HA ASP A 8 32.272 14.986 5.529 1.00 0.00 H new ATOM 0 HB2 ASP A 8 30.987 14.770 2.780 1.00 0.00 H new ATOM 0 HB3 ASP A 8 31.853 13.481 3.593 1.00 0.00 H new ATOM 104 N LYS A 9 34.386 15.934 4.633 1.00 0.00 N ATOM 105 CA LYS A 9 35.705 16.316 4.108 1.00 0.00 C ATOM 106 C LYS A 9 36.183 15.474 2.931 1.00 0.00 C ATOM 107 O LYS A 9 36.911 15.912 2.051 1.00 0.00 O ATOM 108 CB LYS A 9 36.778 16.273 5.216 1.00 0.00 C ATOM 109 CG LYS A 9 36.624 17.371 6.285 1.00 0.00 C ATOM 110 CD LYS A 9 35.766 16.974 7.497 1.00 0.00 C ATOM 111 CE LYS A 9 35.243 18.195 8.269 1.00 0.00 C ATOM 112 NZ LYS A 9 34.003 17.851 8.931 1.00 0.00 N ATOM 0 H LYS A 9 34.350 15.831 5.647 1.00 0.00 H new ATOM 0 HA LYS A 9 35.570 17.333 3.741 1.00 0.00 H new ATOM 0 HB2 LYS A 9 36.742 15.299 5.704 1.00 0.00 H new ATOM 0 HB3 LYS A 9 37.762 16.364 4.757 1.00 0.00 H new ATOM 0 HG2 LYS A 9 37.615 17.657 6.637 1.00 0.00 H new ATOM 0 HG3 LYS A 9 36.184 18.253 5.819 1.00 0.00 H new ATOM 0 HD2 LYS A 9 34.922 16.372 7.160 1.00 0.00 H new ATOM 0 HD3 LYS A 9 36.356 16.349 8.167 1.00 0.00 H new ATOM 0 HE2 LYS A 9 35.982 18.519 9.002 1.00 0.00 H new ATOM 0 HE3 LYS A 9 35.084 19.030 7.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 33.718 18.628 9.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 33.262 17.693 8.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 34.137 16.984 9.490 1.00 0.00 H new ATOM 126 N GLU A 10 35.759 14.211 2.947 1.00 0.00 N ATOM 127 CA GLU A 10 36.094 13.339 1.818 1.00 0.00 C ATOM 128 C GLU A 10 35.612 13.961 0.486 1.00 0.00 C ATOM 129 O GLU A 10 36.344 14.145 -0.483 1.00 0.00 O ATOM 130 CB GLU A 10 35.469 11.968 2.059 1.00 0.00 C ATOM 131 CG GLU A 10 36.024 10.920 1.081 1.00 0.00 C ATOM 132 CD GLU A 10 34.944 9.928 0.734 1.00 0.00 C ATOM 133 OE1 GLU A 10 34.566 9.161 1.610 1.00 0.00 O ATOM 134 OE2 GLU A 10 34.462 9.974 -0.391 1.00 0.00 O ATOM 0 H GLU A 10 35.208 13.782 3.691 1.00 0.00 H new ATOM 0 HA GLU A 10 37.175 13.227 1.741 1.00 0.00 H new ATOM 0 HB2 GLU A 10 35.665 11.652 3.084 1.00 0.00 H new ATOM 0 HB3 GLU A 10 34.387 12.035 1.948 1.00 0.00 H new ATOM 0 HG2 GLU A 10 36.387 11.408 0.177 1.00 0.00 H new ATOM 0 HG3 GLU A 10 36.874 10.405 1.528 1.00 0.00 H new ATOM 141 N CYS A 11 34.361 14.411 0.537 1.00 0.00 N ATOM 142 CA CYS A 11 33.704 15.074 -0.600 1.00 0.00 C ATOM 143 C CYS A 11 34.404 16.394 -0.969 1.00 0.00 C ATOM 144 O CYS A 11 34.275 16.926 -2.069 1.00 0.00 O ATOM 145 CB CYS A 11 32.222 15.349 -0.254 1.00 0.00 C ATOM 146 SG CYS A 11 30.959 14.667 -1.376 1.00 0.00 S ATOM 0 H CYS A 11 33.770 14.329 1.364 1.00 0.00 H new ATOM 0 HA CYS A 11 33.769 14.409 -1.461 1.00 0.00 H new ATOM 0 HB2 CYS A 11 32.031 14.958 0.745 1.00 0.00 H new ATOM 0 HB3 CYS A 11 32.082 16.429 -0.206 1.00 0.00 H new ATOM 151 N VAL A 12 35.142 16.955 -0.008 1.00 0.00 N ATOM 152 CA VAL A 12 35.826 18.229 -0.255 1.00 0.00 C ATOM 153 C VAL A 12 37.098 18.039 -1.004 1.00 0.00 C ATOM 154 O VAL A 12 37.278 18.638 -2.054 1.00 0.00 O ATOM 155 CB VAL A 12 36.105 19.008 1.029 1.00 0.00 C ATOM 156 CG1 VAL A 12 37.053 20.201 0.800 1.00 0.00 C ATOM 157 CG2 VAL A 12 34.761 19.504 1.552 1.00 0.00 C ATOM 0 H VAL A 12 35.280 16.562 0.923 1.00 0.00 H new ATOM 0 HA VAL A 12 35.138 18.815 -0.864 1.00 0.00 H new ATOM 0 HB VAL A 12 36.602 18.354 1.746 1.00 0.00 H new ATOM 0 HG11 VAL A 12 37.218 20.721 1.744 1.00 0.00 H new ATOM 0 HG12 VAL A 12 38.006 19.840 0.413 1.00 0.00 H new ATOM 0 HG13 VAL A 12 36.606 20.888 0.081 1.00 0.00 H new ATOM 0 HG21 VAL A 12 34.914 20.068 2.472 1.00 0.00 H new ATOM 0 HG22 VAL A 12 34.295 20.147 0.806 1.00 0.00 H new ATOM 0 HG23 VAL A 12 34.112 18.652 1.753 1.00 0.00 H new ATOM 167 N TYR A 13 37.987 17.195 -0.456 1.00 0.00 N ATOM 168 CA TYR A 13 39.294 16.937 -1.096 1.00 0.00 C ATOM 169 C TYR A 13 39.152 16.783 -2.617 1.00 0.00 C ATOM 170 O TYR A 13 39.980 17.190 -3.408 1.00 0.00 O ATOM 171 CB TYR A 13 39.996 15.715 -0.442 1.00 0.00 C ATOM 172 CG TYR A 13 40.461 14.680 -1.463 1.00 0.00 C ATOM 173 CD1 TYR A 13 41.654 14.884 -2.182 1.00 0.00 C ATOM 174 CD2 TYR A 13 39.631 13.593 -1.791 1.00 0.00 C ATOM 175 CE1 TYR A 13 41.989 14.033 -3.246 1.00 0.00 C ATOM 176 CE2 TYR A 13 39.969 12.744 -2.854 1.00 0.00 C ATOM 177 CZ TYR A 13 41.143 12.968 -3.583 1.00 0.00 C ATOM 178 OH TYR A 13 41.462 12.128 -4.628 1.00 0.00 O ATOM 0 H TYR A 13 37.832 16.686 0.414 1.00 0.00 H new ATOM 0 HA TYR A 13 39.933 17.804 -0.930 1.00 0.00 H new ATOM 0 HB2 TYR A 13 40.854 16.061 0.134 1.00 0.00 H new ATOM 0 HB3 TYR A 13 39.310 15.242 0.261 1.00 0.00 H new ATOM 0 HD1 TYR A 13 42.313 15.697 -1.914 1.00 0.00 H new ATOM 0 HD2 TYR A 13 38.731 13.412 -1.222 1.00 0.00 H new ATOM 0 HE1 TYR A 13 42.898 14.199 -3.805 1.00 0.00 H new ATOM 0 HE2 TYR A 13 39.324 11.917 -3.111 1.00 0.00 H new ATOM 0 HH TYR A 13 40.766 11.444 -4.722 1.00 0.00 H new ATOM 188 N PHE A 14 38.021 16.166 -2.969 1.00 0.00 N ATOM 189 CA PHE A 14 37.614 16.004 -4.364 1.00 0.00 C ATOM 190 C PHE A 14 37.812 17.272 -5.203 1.00 0.00 C ATOM 191 O PHE A 14 38.683 17.378 -6.049 1.00 0.00 O ATOM 192 CB PHE A 14 36.137 15.544 -4.381 1.00 0.00 C ATOM 193 CG PHE A 14 35.972 14.111 -4.832 1.00 0.00 C ATOM 194 CD1 PHE A 14 36.442 13.062 -4.023 1.00 0.00 C ATOM 195 CD2 PHE A 14 35.364 13.829 -6.067 1.00 0.00 C ATOM 196 CE1 PHE A 14 36.319 11.737 -4.456 1.00 0.00 C ATOM 197 CE2 PHE A 14 35.234 12.504 -6.495 1.00 0.00 C ATOM 198 CZ PHE A 14 35.716 11.457 -5.692 1.00 0.00 C ATOM 0 H PHE A 14 37.365 15.767 -2.297 1.00 0.00 H new ATOM 0 HA PHE A 14 38.255 15.254 -4.828 1.00 0.00 H new ATOM 0 HB2 PHE A 14 35.715 15.656 -3.382 1.00 0.00 H new ATOM 0 HB3 PHE A 14 35.566 16.196 -5.043 1.00 0.00 H new ATOM 0 HD1 PHE A 14 36.898 13.278 -3.068 1.00 0.00 H new ATOM 0 HD2 PHE A 14 34.997 14.635 -6.685 1.00 0.00 H new ATOM 0 HE1 PHE A 14 36.688 10.931 -3.840 1.00 0.00 H new ATOM 0 HE2 PHE A 14 34.763 12.286 -7.442 1.00 0.00 H new ATOM 0 HZ PHE A 14 35.622 10.434 -6.026 1.00 0.00 H new ATOM 208 N CYS A 15 36.957 18.255 -4.912 1.00 0.00 N ATOM 209 CA CYS A 15 37.034 19.538 -5.627 1.00 0.00 C ATOM 210 C CYS A 15 38.186 20.405 -5.153 1.00 0.00 C ATOM 211 O CYS A 15 38.668 21.289 -5.840 1.00 0.00 O ATOM 212 CB CYS A 15 35.738 20.319 -5.436 1.00 0.00 C ATOM 213 SG CYS A 15 34.297 19.510 -6.188 1.00 0.00 S ATOM 0 H CYS A 15 36.222 18.196 -4.207 1.00 0.00 H new ATOM 0 HA CYS A 15 37.197 19.298 -6.678 1.00 0.00 H new ATOM 0 HB2 CYS A 15 35.556 20.453 -4.370 1.00 0.00 H new ATOM 0 HB3 CYS A 15 35.854 21.314 -5.867 1.00 0.00 H new ATOM 218 N HIS A 16 38.595 20.111 -3.926 1.00 0.00 N ATOM 219 CA HIS A 16 39.652 20.831 -3.233 1.00 0.00 C ATOM 220 C HIS A 16 39.205 22.227 -2.834 1.00 0.00 C ATOM 221 O HIS A 16 39.833 23.203 -3.204 1.00 0.00 O ATOM 222 CB HIS A 16 40.967 20.828 -4.044 1.00 0.00 C ATOM 223 CG HIS A 16 42.095 20.482 -3.114 1.00 0.00 C ATOM 224 ND1 HIS A 16 42.800 21.388 -2.404 1.00 0.00 N ATOM 225 CD2 HIS A 16 42.521 19.198 -2.753 1.00 0.00 C ATOM 226 CE1 HIS A 16 43.629 20.692 -1.574 1.00 0.00 C ATOM 227 NE2 HIS A 16 43.460 19.349 -1.788 1.00 0.00 N ATOM 0 H HIS A 16 38.194 19.352 -3.376 1.00 0.00 H new ATOM 0 HA HIS A 16 39.865 20.301 -2.305 1.00 0.00 H new ATOM 0 HB2 HIS A 16 40.910 20.104 -4.857 1.00 0.00 H new ATOM 0 HB3 HIS A 16 41.135 21.805 -4.498 1.00 0.00 H new ATOM 0 HD2 HIS A 16 42.168 18.264 -3.165 1.00 0.00 H new ATOM 0 HE1 HIS A 16 44.311 21.130 -0.861 1.00 0.00 H new ATOM 0 HE2 HIS A 16 43.953 18.597 -1.307 1.00 0.00 H new ATOM 235 N LEU A 17 38.100 22.248 -2.058 1.00 0.00 N ATOM 236 CA LEU A 17 37.476 23.463 -1.489 1.00 0.00 C ATOM 237 C LEU A 17 37.359 24.634 -2.469 1.00 0.00 C ATOM 238 O LEU A 17 37.649 24.483 -3.647 1.00 0.00 O ATOM 239 CB LEU A 17 38.045 23.798 -0.094 1.00 0.00 C ATOM 240 CG LEU A 17 39.536 24.154 0.088 1.00 0.00 C ATOM 241 CD1 LEU A 17 40.505 22.967 -0.125 1.00 0.00 C ATOM 242 CD2 LEU A 17 39.908 25.387 -0.751 1.00 0.00 C ATOM 0 H LEU A 17 37.603 21.395 -1.802 1.00 0.00 H new ATOM 0 HA LEU A 17 36.427 23.227 -1.312 1.00 0.00 H new ATOM 0 HB2 LEU A 17 37.466 24.636 0.295 1.00 0.00 H new ATOM 0 HB3 LEU A 17 37.839 22.942 0.549 1.00 0.00 H new ATOM 0 HG LEU A 17 39.664 24.411 1.140 1.00 0.00 H new ATOM 0 HD11 LEU A 17 41.531 23.304 0.022 1.00 0.00 H new ATOM 0 HD12 LEU A 17 40.276 22.178 0.591 1.00 0.00 H new ATOM 0 HD13 LEU A 17 40.391 22.582 -1.138 1.00 0.00 H new ATOM 0 HD21 LEU A 17 40.963 25.620 -0.607 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.722 25.180 -1.805 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.303 26.237 -0.436 1.00 0.00 H new TER 254 LEU A 17 CONECT 6 213 CONECT 29 146 CONECT 146 29 CONECT 213 6 END