HEADER    VASOCONSTRICTOR                         16-DEC-91   1EDP              
TITLE     CONFORMATIONAL ISOMERISM OF ENDOTHELIN IN ACIDIC AQUEOUS MEDIA: A     
TITLE    2 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   4   29-NOV-17 1EDP    1       REMARK HELIX                             
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,S.R.KRYSTEK JR.,         
JRNL        AUTH 2 D.A.BASSOLINO                                                
JRNL        TITL   CONFORMATIONAL ISOMERISM OF ENDOTHELIN IN ACIDIC AQUEOUS     
JRNL        TITL 2 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 GLYCOL        
REMARK   1  TITL 2 DETERMINED BY 1H-NMR AND MOLECULAR DYNAMICS 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. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
REMARK 100 THE DEPOSITION ID IS D_1000173029.                                   
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 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   1 CYS A    1    CYS A   15                          1555   1555  2.05  
SSBOND   2 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                         
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      7  H1  CYS A   1      32.715  23.712  -8.877  1.00  0.00           H  
ATOM      8  H2  CYS A   1      34.204  23.387  -9.481  1.00  0.00           H  
ATOM      9  H3  CYS A   1      32.869  23.028 -10.364  1.00  0.00           H  
ATOM     10  HA  CYS A   1      32.613  21.111  -9.452  1.00  0.00           H  
ATOM     11  HB2 CYS A   1      35.075  21.252  -9.745  1.00  0.00           H  
ATOM     12  HB3 CYS A   1      35.234  21.836  -8.106  1.00  0.00           H  
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     19  H   SER A   2      31.484  20.137  -7.759  1.00  0.00           H  
ATOM     20  HA  SER A   2      31.777  21.128  -5.041  1.00  0.00           H  
ATOM     21  HB2 SER A   2      28.897  21.470  -5.727  1.00  0.00           H  
ATOM     22  HB3 SER A   2      30.014  22.615  -4.953  1.00  0.00           H  
ATOM     23  HG  SER A   2      29.711  22.200  -7.773  1.00  0.00           H  
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     30  H   CYS A   3      30.519  19.893  -3.547  1.00  0.00           H  
ATOM     31  HA  CYS A   3      29.762  17.178  -4.634  1.00  0.00           H  
ATOM     32  HB2 CYS A   3      31.779  17.880  -2.770  1.00  0.00           H  
ATOM     33  HB3 CYS A   3      30.469  17.330  -1.762  1.00  0.00           H  
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     40  H   SER A   4      28.297  16.040  -2.950  1.00  0.00           H  
ATOM     41  HA  SER A   4      25.896  17.573  -2.660  1.00  0.00           H  
ATOM     42  HB2 SER A   4      26.742  14.932  -1.390  1.00  0.00           H  
ATOM     43  HB3 SER A   4      25.080  15.577  -1.378  1.00  0.00           H  
ATOM     44  HG  SER A   4      25.314  14.213  -3.183  1.00  0.00           H  
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     51  H   SER A   5      28.172  16.410  -0.151  1.00  0.00           H  
ATOM     52  HA  SER A   5      27.140  18.566   1.684  1.00  0.00           H  
ATOM     53  HB2 SER A   5      27.789  15.663   2.235  1.00  0.00           H  
ATOM     54  HB3 SER A   5      27.754  16.868   3.522  1.00  0.00           H  
ATOM     55  HG  SER A   5      25.633  16.490   3.441  1.00  0.00           H  
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     64  H   LEU A   6      28.738  20.036   1.064  1.00  0.00           H  
ATOM     65  HA  LEU A   6      31.466  19.602   1.039  1.00  0.00           H  
ATOM     66  HB2 LEU A   6      29.690  21.905   1.559  1.00  0.00           H  
ATOM     67  HB3 LEU A   6      31.117  22.038   2.548  1.00  0.00           H  
ATOM     68  HG  LEU A   6      32.505  21.671   0.443  1.00  0.00           H  
ATOM     69 HD11 LEU A   6      30.658  20.680  -0.990  1.00  0.00           H  
ATOM     70 HD12 LEU A   6      29.829  22.243  -0.940  1.00  0.00           H  
ATOM     71 HD13 LEU A   6      31.414  22.097  -1.726  1.00  0.00           H  
ATOM     72 HD21 LEU A   6      30.690  24.116   0.630  1.00  0.00           H  
ATOM     73 HD22 LEU A   6      32.224  23.863   1.481  1.00  0.00           H  
ATOM     74 HD23 LEU A   6      32.220  24.026  -0.273  1.00  0.00           H  
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     83  H   MET A   7      29.416  19.355   3.782  1.00  0.00           H  
ATOM     84  HA  MET A   7      31.370  19.739   5.796  1.00  0.00           H  
ATOM     85  HB2 MET A   7      28.971  19.465   6.356  1.00  0.00           H  
ATOM     86  HB3 MET A   7      29.027  17.781   5.833  1.00  0.00           H  
ATOM     87  HG2 MET A   7      30.173  17.070   7.715  1.00  0.00           H  
ATOM     88  HG3 MET A   7      31.080  18.570   7.900  1.00  0.00           H  
ATOM     89  HE1 MET A   7      27.800  16.831   8.066  1.00  0.00           H  
ATOM     90  HE2 MET A   7      27.311  17.202   9.729  1.00  0.00           H  
ATOM     91  HE3 MET A   7      26.755  18.234   8.386  1.00  0.00           H  
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    100  H   ASP A   8      30.355  16.608   4.342  1.00  0.00           H  
ATOM    101  HA  ASP A   8      32.259  14.993   5.543  1.00  0.00           H  
ATOM    102  HB2 ASP A   8      30.957  14.779   2.794  1.00  0.00           H  
ATOM    103  HB3 ASP A   8      31.828  13.460   3.602  1.00  0.00           H  
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    113  H   LYS A   9      34.164  16.040   5.594  1.00  0.00           H  
ATOM    114  HA  LYS A   9      35.607  17.338   3.729  1.00  0.00           H  
ATOM    115  HB2 LYS A   9      36.741  15.288   5.689  1.00  0.00           H  
ATOM    116  HB3 LYS A   9      37.774  16.357   4.764  1.00  0.00           H  
ATOM    117  HG2 LYS A   9      37.622  17.670   6.627  1.00  0.00           H  
ATOM    118  HG3 LYS A   9      36.215  18.259   5.791  1.00  0.00           H  
ATOM    119  HD2 LYS A   9      34.944  16.329   7.201  1.00  0.00           H  
ATOM    120  HD3 LYS A   9      36.404  16.371   8.155  1.00  0.00           H  
ATOM    121  HE2 LYS A   9      35.983  18.509   9.013  1.00  0.00           H  
ATOM    122  HE3 LYS A   9      35.054  19.044   7.606  1.00  0.00           H  
ATOM    123  HZ1 LYS A   9      33.363  17.404   8.235  1.00  0.00           H  
ATOM    124  HZ2 LYS A   9      34.173  17.212   9.734  1.00  0.00           H  
ATOM    125  HZ3 LYS A   9      33.552  18.717   9.291  1.00  0.00           H  
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    135  H   GLU A  10      35.184  13.877   3.691  1.00  0.00           H  
ATOM    136  HA  GLU A  10      37.180  13.229   1.771  1.00  0.00           H  
ATOM    137  HB2 GLU A  10      35.695  11.622   3.072  1.00  0.00           H  
ATOM    138  HB3 GLU A  10      34.376  12.033   2.000  1.00  0.00           H  
ATOM    139  HG2 GLU A  10      36.395  11.362   0.155  1.00  0.00           H  
ATOM    140  HG3 GLU A  10      36.851  10.366   1.531  1.00  0.00           H  
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    147  H   CYS A  11      33.861  14.372   1.401  1.00  0.00           H  
ATOM    148  HA  CYS A  11      33.747  14.405  -1.463  1.00  0.00           H  
ATOM    149  HB2 CYS A  11      31.997  14.933   0.723  1.00  0.00           H  
ATOM    150  HB3 CYS A  11      32.032  16.420  -0.153  1.00  0.00           H  
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    158  H   VAL A  12      35.213  16.541   0.896  1.00  0.00           H  
ATOM    159  HA  VAL A  12      35.199  18.869  -0.886  1.00  0.00           H  
ATOM    160  HB  VAL A  12      36.565  18.357   1.772  1.00  0.00           H  
ATOM    161 HG11 VAL A  12      36.752  20.749  -0.093  1.00  0.00           H  
ATOM    162 HG12 VAL A  12      37.005  20.887   1.645  1.00  0.00           H  
ATOM    163 HG13 VAL A  12      38.091  19.874   0.702  1.00  0.00           H  
ATOM    164 HG21 VAL A  12      33.984  18.741   1.483  1.00  0.00           H  
ATOM    165 HG22 VAL A  12      34.872  19.758   2.605  1.00  0.00           H  
ATOM    166 HG23 VAL A  12      34.445  20.394   1.007  1.00  0.00           H  
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    179  H   TYR A  13      37.774  16.811   0.446  1.00  0.00           H  
ATOM    180  HA  TYR A  13      39.918  17.825  -0.943  1.00  0.00           H  
ATOM    181  HB2 TYR A  13      40.862  16.048   0.138  1.00  0.00           H  
ATOM    182  HB3 TYR A  13      39.320  15.243   0.274  1.00  0.00           H  
ATOM    183  HD1 TYR A  13      42.296  15.726  -1.958  1.00  0.00           H  
ATOM    184  HD2 TYR A  13      38.708  13.416  -1.256  1.00  0.00           H  
ATOM    185  HE1 TYR A  13      42.892  14.216  -3.811  1.00  0.00           H  
ATOM    186  HE2 TYR A  13      39.314  11.926  -3.118  1.00  0.00           H  
ATOM    187  HH  TYR A  13      41.467  12.635  -5.450  1.00  0.00           H  
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    199  H   PHE A  14      37.414  15.849  -2.242  1.00  0.00           H  
ATOM    200  HA  PHE A  14      38.274  15.245  -4.794  1.00  0.00           H  
ATOM    201  HB2 PHE A  14      35.724  15.586  -3.379  1.00  0.00           H  
ATOM    202  HB3 PHE A  14      35.484  16.189  -4.977  1.00  0.00           H  
ATOM    203  HD1 PHE A  14      36.884  13.266  -3.056  1.00  0.00           H  
ATOM    204  HD2 PHE A  14      34.977  14.630  -6.685  1.00  0.00           H  
ATOM    205  HE1 PHE A  14      36.677  10.933  -3.825  1.00  0.00           H  
ATOM    206  HE2 PHE A  14      34.748  12.297  -7.438  1.00  0.00           H  
ATOM    207  HZ  PHE A  14      35.615  10.434  -6.022  1.00  0.00           H  
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    214  H   CYS A  15      36.269  18.103  -4.205  1.00  0.00           H  
ATOM    215  HA  CYS A  15      37.183  19.364  -6.696  1.00  0.00           H  
ATOM    216  HB2 CYS A  15      35.545  20.444  -4.369  1.00  0.00           H  
ATOM    217  HB3 CYS A  15      35.837  21.321  -5.862  1.00  0.00           H  
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    228  H   HIS A  16      38.185  19.342  -3.455  1.00  0.00           H  
ATOM    229  HA  HIS A  16      39.797  20.303  -2.287  1.00  0.00           H  
ATOM    230  HB2 HIS A  16      40.930  20.090  -4.844  1.00  0.00           H  
ATOM    231  HB3 HIS A  16      41.175  21.788  -4.523  1.00  0.00           H  
ATOM    232  HD1 HIS A  16      42.624  22.359  -2.396  1.00  0.00           H  
ATOM    233  HD2 HIS A  16      42.182  18.255  -3.152  1.00  0.00           H  
ATOM    234  HE1 HIS A  16      44.299  21.129  -0.849  1.00  0.00           H  
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    243  H   LEU A  17      37.734  21.376  -1.747  1.00  0.00           H  
ATOM    244  HA  LEU A  17      36.433  23.186  -1.323  1.00  0.00           H  
ATOM    245  HB2 LEU A  17      37.451  24.598   0.358  1.00  0.00           H  
ATOM    246  HB3 LEU A  17      37.858  22.933   0.547  1.00  0.00           H  
ATOM    247  HG  LEU A  17      39.652  24.469   1.132  1.00  0.00           H  
ATOM    248 HD11 LEU A  17      39.992  22.005  -0.146  1.00  0.00           H  
ATOM    249 HD12 LEU A  17      41.071  23.086  -1.047  1.00  0.00           H  
ATOM    250 HD13 LEU A  17      41.260  22.932   0.660  1.00  0.00           H  
ATOM    251 HD21 LEU A  17      39.135  26.149  -0.670  1.00  0.00           H  
ATOM    252 HD22 LEU A  17      40.842  25.827  -0.404  1.00  0.00           H  
ATOM    253 HD23 LEU A  17      40.004  25.161  -1.809  1.00  0.00           H  
TER     254      LEU A  17                                                      
CONECT    6  213                                                                
CONECT   29  146                                                                
CONECT  146   29                                                                
CONECT  213    6                                                                
MASTER       91    0    0    1    0    0    0    6  132    1    4    2          
END