HEADER    ANTIBIOTIC                              31-JAN-00   1EE7              
TITLE     NMR STRUCTURE OF THE PEPTAIBOL CHRYSOSPERMIN C BOUND TO DPC           
TITLE    2 MICELLES                                                             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PEPTAIBOL;                                                 
COMPND   3 CHAIN: A                                                             
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: APIOCREA CHRYSOSPERMA;                          
SOURCE   3 ORGANISM_COMMON: FUNGI                                               
KEYWDS    CHRYSOSPERMIN C, PEPTAIBOL, PEPTIDE ANTIBIOTIC                        
EXPDTA    NMR, MINIMIZED DG STRUCTURE, CLOSEST TO AVERAGE STRUCTURE             
AUTHOR    R.ANDERS,O.OHLENSCHLAGER,V.SOSKIC,H.WENSCHUH,B.HEISE,                 
AUTHOR   2 L.R.BROWN                                                            
REVDAT   1   10-MAY-00 1EE7    0                                                
JRNL        AUTH   R.ANDERS,O.OHLENSCHLAGER,V.SOSKIC,H.WENSCHUH,                
JRNL        AUTH 2 B.HEISE,L.R.BROWN                                            
JRNL        TITL   THE NMR SOLUTION STRUCTURE OF THE ION CHANNEL                
JRNL        TITL 2 PEPTAIBOL CHRYSOSPERMIN C BOUND TO                           
JRNL        TITL 3 DODECYLPHOSPHOCHOLINE MICELLES                               
JRNL        REF    EUR.J.BIOCHEM.                V. 267  1784 2000              
JRNL        REFN   ASTM EJBCAI  IX ISSN 0014-2956                               
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : OPAL 2.6                                             
REMARK   3   AUTHORS     : LUGINBUEHL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A             
REMARK   3  TOTAL OF 379 RESTRAINTS, 338 ARE NOE-DERIVED DISTANCE               
REMARK   3  CONSTRAINTS, 40 DIHEDRAL ANGLE RESTRAINTS, 1 DISTANCE               
REMARK   3  CONSTRAINT FOR A HYDROGEN BOND                                      
REMARK   4                                                                      
REMARK   4 1EE7 COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998                       
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-FEB-2000.                
REMARK 100 THE RCSB ID CODE IS RCSB010486.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 318.00                             
REMARK 210  PH                             : 4.00                               
REMARK 210  IONIC STRENGTH                 : 0                                  
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 6.0 MM NA-CHRYSOSPERMIN            
REMARK 210                                   C IN DPC-MICELLES 1:50,            
REMARK 210                                   4.3 MM SEL. 13C/15N-LAB.           
REMARK 210                                   CHRYSOSPERMIN C IN DPC-            
REMARK 210                                   MISCELLES 1:50                     
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D NOESY, DQF-COSY,                
REMARK 210                                   TOCSY, HET-TOCSY, HMBC,            
REMARK 210                                   H(N)CO                             
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : UNITYPLUS, INOVA                   
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : DYANA 1.5                          
REMARK 210   METHOD USED                   : HYBRID DISTANCE                    
REMARK 210                                   GEOMETRY, SIMULATED                
REMARK 210                                   ANNEALING                          
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : MINIMIZED DG STRUCTURE,            
REMARK 210                                   CLOSEST TO AVERAGE                 
REMARK 210                                   STRUCTURE                          
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
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 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS(M=MODEL NUMBER;            
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     AIB A   3    O2                                                  
REMARK 470     AIB A   5    O2                                                  
REMARK 470     AIB A  10    O2                                                  
REMARK 470     AIB A  11    O2                                                  
REMARK 470     AIB A  14    O2                                                  
REMARK 470     AIB A  16    O2                                                  
REMARK 470     AIB A  17    O2                                                  
REMARK 470     AIB A  18    O2                                                  
SEQRES   1 A   20  ACE PHE AIB SER AIB DIV LEU GLN GLY AIB AIB ALA ALA          
SEQRES   2 A   20  AIB PRO AIB AIB AIB GLN TPL                                  
MODRES 1EE7 AIB A    3  ALA  ALPHA-AMINOISOBUTYRIC ACID                         
MODRES 1EE7 AIB A    5  ALA  ALPHA-AMINOISOBUTYRIC ACID                         
MODRES 1EE7 DIV A    6  VAL  D-ISOVALINE                                        
MODRES 1EE7 AIB A   10  ALA  ALPHA-AMINOISOBUTYRIC ACID                         
MODRES 1EE7 AIB A   11  ALA  ALPHA-AMINOISOBUTYRIC ACID                         
MODRES 1EE7 AIB A   14  ALA  ALPHA-AMINOISOBUTYRIC ACID                         
MODRES 1EE7 AIB A   16  ALA  ALPHA-AMINOISOBUTYRIC ACID                         
MODRES 1EE7 AIB A   17  ALA  ALPHA-AMINOISOBUTYRIC ACID                         
MODRES 1EE7 AIB A   18  ALA  ALPHA-AMINOISOBUTYRIC ACID                         
MODRES 1EE7 TPL A   20  TRP  TRYTOPHANOL                                        
HET    ACE  A   1       6                                                       
HET    AIB  A   3      13                                                       
HET    AIB  A   5      13                                                       
HET    DIV  A   6      16                                                       
HET    AIB  A  10      13                                                       
HET    AIB  A  11      13                                                       
HET    AIB  A  14      13                                                       
HET    AIB  A  16      13                                                       
HET    AIB  A  17      13                                                       
HET    AIB  A  18      13                                                       
HET    TPL  A  20      27                                                       
HETNAM     ACE ACETYL GROUP                                                     
HETNAM     AIB ALPHA-AMINOISOBUTYRIC ACID                                       
HETNAM     DIV D-ISOVALINE                                                      
HETNAM     TPL TRYPTOPHANOL                                                     
HETSYN     TPL 2-AMINO-3-(1H-INDOL-3-YL)-PROPAN-1-OL                            
FORMUL   1  ACE    C2 H3 O1                                                     
FORMUL   1  AIB    8(C4 H9 N1 O2)                                               
FORMUL   1  DIV    C5 H11 N1 O2                                                 
FORMUL   1  TPL    C11 H14 N2 O1                                                
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                         
HETATM    1  C   ACE A   1     -13.218  -2.653   0.197  1.00  0.00           C  
HETATM    2  O   ACE A   1     -12.296  -1.935   0.580  1.00  0.00           O  
HETATM    3  CH3 ACE A   1     -14.634  -2.277   0.471  1.00  0.00           C  
HETATM    4 1H   ACE A   1     -15.093  -3.029   1.111  1.00  0.00           H  
HETATM    5 2H   ACE A   1     -14.662  -1.308   0.970  1.00  0.00           H  
HETATM    6 3H   ACE A   1     -15.182  -2.216  -0.470  1.00  0.00           H  
ATOM      7  N   PHE A   2     -13.059  -3.787  -0.469  1.00  0.00           N  
ATOM      8  CA  PHE A   2     -11.733  -4.278  -0.805  1.00  0.00           C  
ATOM      9  C   PHE A   2     -10.944  -3.230  -1.592  1.00  0.00           C  
ATOM     10  O   PHE A   2      -9.740  -3.078  -1.396  1.00  0.00           O  
ATOM     11  CB  PHE A   2     -11.924  -5.519  -1.679  1.00  0.00           C  
ATOM     12  CG  PHE A   2     -10.640  -6.314  -1.920  1.00  0.00           C  
ATOM     13  CD1 PHE A   2     -10.206  -7.204  -0.987  1.00  0.00           C  
ATOM     14  CD2 PHE A   2      -9.931  -6.131  -3.066  1.00  0.00           C  
ATOM     15  CE1 PHE A   2      -9.014  -7.942  -1.210  1.00  0.00           C  
ATOM     16  CE2 PHE A   2      -8.739  -6.870  -3.289  1.00  0.00           C  
ATOM     17  CZ  PHE A   2      -8.305  -7.760  -2.357  1.00  0.00           C  
ATOM     18  H   PHE A   2     -13.814  -4.366  -0.776  1.00  0.00           H  
ATOM     19  HA  PHE A   2     -11.219  -4.489   0.133  1.00  0.00           H  
ATOM     20 1HB  PHE A   2     -12.661  -6.171  -1.211  1.00  0.00           H  
ATOM     21 2HB  PHE A   2     -12.335  -5.213  -2.642  1.00  0.00           H  
ATOM     22  HD1 PHE A   2     -10.774  -7.351  -0.068  1.00  0.00           H  
ATOM     23  HD2 PHE A   2     -10.278  -5.418  -3.814  1.00  0.00           H  
ATOM     24  HE1 PHE A   2      -8.667  -8.656  -0.463  1.00  0.00           H  
ATOM     25  HE2 PHE A   2      -8.171  -6.723  -4.208  1.00  0.00           H  
ATOM     26  HZ  PHE A   2      -7.390  -8.326  -2.528  1.00  0.00           H  
HETATM   27  N   AIB A   3     -11.637  -2.505  -2.489  1.00  0.00           N  
HETATM   28  CA  AIB A   3     -11.025  -1.412  -3.245  1.00  0.00           C  
HETATM   29  C   AIB A   3     -10.429  -0.362  -2.305  1.00  0.00           C  
HETATM   30  O1  AIB A   3      -9.281   0.048  -2.474  1.00  0.00           O  
HETATM   31  CB1 AIB A   3     -12.151  -0.716  -4.012  1.00  0.00           C  
HETATM   32  CB2 AIB A   3      -9.960  -1.943  -4.206  1.00  0.00           C  
HETATM   33 1HN  AIB A   3     -12.617  -2.682  -2.598  1.00  0.00           H  
HETATM   34 1HB1 AIB A   3     -13.055  -0.678  -3.384  1.00  0.00           H  
HETATM   35 2HB1 AIB A   3     -12.391  -1.266  -4.933  1.00  0.00           H  
HETATM   36 3HB1 AIB A   3     -11.876   0.312  -4.289  1.00  0.00           H  
HETATM   37 1HB2 AIB A   3     -10.380  -2.201  -5.189  1.00  0.00           H  
HETATM   38 2HB2 AIB A   3      -9.499  -2.849  -3.781  1.00  0.00           H  
HETATM   39 3HB2 AIB A   3      -9.173  -1.185  -4.346  1.00  0.00           H  
ATOM     40  N   SER A   4     -11.230   0.033  -1.326  1.00  0.00           N  
ATOM     41  CA  SER A   4     -10.790   1.014  -0.349  1.00  0.00           C  
ATOM     42  C   SER A   4      -9.967   0.331   0.744  1.00  0.00           C  
ATOM     43  O   SER A   4      -9.326   1.000   1.553  1.00  0.00           O  
ATOM     44  CB  SER A   4     -11.982   1.751   0.266  1.00  0.00           C  
ATOM     45  OG  SER A   4     -12.752   2.436  -0.718  1.00  0.00           O  
ATOM     46  H   SER A   4     -12.162  -0.306  -1.196  1.00  0.00           H  
ATOM     47  HA  SER A   4     -10.175   1.721  -0.906  1.00  0.00           H  
ATOM     48 1HB  SER A   4     -12.617   1.037   0.791  1.00  0.00           H  
ATOM     49 2HB  SER A   4     -11.623   2.464   1.007  1.00  0.00           H  
ATOM     50  HG  SER A   4     -12.478   3.396  -0.759  1.00  0.00           H  
HETATM   51  N   AIB A   5      -9.989  -1.014   0.762  1.00  0.00           N  
HETATM   52  CA  AIB A   5      -9.178  -1.793   1.697  1.00  0.00           C  
HETATM   53  C   AIB A   5      -7.716  -1.840   1.249  1.00  0.00           C  
HETATM   54  O1  AIB A   5      -6.809  -1.637   2.055  1.00  0.00           O  
HETATM   55  CB1 AIB A   5      -9.694  -3.233   1.641  1.00  0.00           C  
HETATM   56  CB2 AIB A   5      -9.290  -1.231   3.116  1.00  0.00           C  
HETATM   57 1HN  AIB A   5     -10.533  -1.496   0.073  1.00  0.00           H  
HETATM   58 1HB1 AIB A   5      -9.340  -3.785   2.526  1.00  0.00           H  
HETATM   59 2HB1 AIB A   5      -9.322  -3.743   0.741  1.00  0.00           H  
HETATM   60 3HB1 AIB A   5     -10.793  -3.268   1.624  1.00  0.00           H  
HETATM   61 1HB2 AIB A   5      -8.318  -0.897   3.508  1.00  0.00           H  
HETATM   62 2HB2 AIB A   5      -9.683  -2.010   3.790  1.00  0.00           H  
HETATM   63 3HB2 AIB A   5      -9.987  -0.379   3.125  1.00  0.00           H  
HETATM   64  N   DIV A   6      -7.509  -2.098  -0.064  1.00  0.00           N  
HETATM   65  CA  DIV A   6      -6.176  -2.152  -0.696  1.00  0.00           C  
HETATM   66  CB1 DIV A   6      -5.190  -3.044   0.124  1.00  0.00           C  
HETATM   67  CG1 DIV A   6      -5.561  -4.547   0.208  1.00  0.00           C  
HETATM   68  CB2 DIV A   6      -6.303  -2.543  -2.202  1.00  0.00           C  
HETATM   69  C   DIV A   6      -5.606  -0.735  -0.657  1.00  0.00           C  
HETATM   70  O   DIV A   6      -4.438  -0.618  -0.319  1.00  0.00           O  
HETATM   71 1HN  DIV A   6      -8.298  -2.254  -0.661  1.00  0.00           H  
HETATM   72 1HB1 DIV A   6      -5.135  -2.691   1.154  1.00  0.00           H  
HETATM   73 2HB1 DIV A   6      -4.209  -2.978  -0.346  1.00  0.00           H  
HETATM   74 1HG1 DIV A   6      -4.781  -5.166  -0.237  1.00  0.00           H  
HETATM   75 2HG1 DIV A   6      -5.658  -4.836   1.255  1.00  0.00           H  
HETATM   76 3HG1 DIV A   6      -6.512  -4.748  -0.284  1.00  0.00           H  
HETATM   77 1HB2 DIV A   6      -6.282  -3.621  -2.359  1.00  0.00           H  
HETATM   78 2HB2 DIV A   6      -5.510  -2.137  -2.829  1.00  0.00           H  
HETATM   79 3HB2 DIV A   6      -7.255  -2.167  -2.578  1.00  0.00           H  
ATOM     80  N   LEU A   7      -6.406   0.275  -0.987  1.00  0.00           N  
ATOM     81  CA  LEU A   7      -5.919   1.643  -0.967  1.00  0.00           C  
ATOM     82  C   LEU A   7      -5.144   1.885   0.330  1.00  0.00           C  
ATOM     83  O   LEU A   7      -4.102   2.539   0.322  1.00  0.00           O  
ATOM     84  CB  LEU A   7      -7.071   2.625  -1.188  1.00  0.00           C  
ATOM     85  CG  LEU A   7      -6.933   3.562  -2.389  1.00  0.00           C  
ATOM     86  CD1 LEU A   7      -6.445   2.802  -3.624  1.00  0.00           C  
ATOM     87  CD2 LEU A   7      -8.242   4.308  -2.656  1.00  0.00           C  
ATOM     88  H   LEU A   7      -7.361   0.170  -1.263  1.00  0.00           H  
ATOM     89  HA  LEU A   7      -5.232   1.758  -1.806  1.00  0.00           H  
ATOM     90 1HB  LEU A   7      -7.992   2.054  -1.301  1.00  0.00           H  
ATOM     91 2HB  LEU A   7      -7.181   3.233  -0.289  1.00  0.00           H  
ATOM     92  HG  LEU A   7      -6.178   4.312  -2.153  1.00  0.00           H  
ATOM     93 1HD1 LEU A   7      -7.119   2.993  -4.459  1.00  0.00           H  
ATOM     94 2HD1 LEU A   7      -5.441   3.137  -3.884  1.00  0.00           H  
ATOM     95 3HD1 LEU A   7      -6.427   1.734  -3.409  1.00  0.00           H  
ATOM     96 1HD2 LEU A   7      -8.835   4.340  -1.742  1.00  0.00           H  
ATOM     97 2HD2 LEU A   7      -8.021   5.325  -2.982  1.00  0.00           H  
ATOM     98 3HD2 LEU A   7      -8.803   3.791  -3.435  1.00  0.00           H  
ATOM     99  N   GLN A   8      -5.683   1.345   1.413  1.00  0.00           N  
ATOM    100  CA  GLN A   8      -5.055   1.494   2.715  1.00  0.00           C  
ATOM    101  C   GLN A   8      -3.707   0.771   2.740  1.00  0.00           C  
ATOM    102  O   GLN A   8      -2.764   1.231   3.382  1.00  0.00           O  
ATOM    103  CB  GLN A   8      -5.972   0.982   3.827  1.00  0.00           C  
ATOM    104  CG  GLN A   8      -6.790   2.125   4.433  1.00  0.00           C  
ATOM    105  CD  GLN A   8      -7.097   1.858   5.908  1.00  0.00           C  
ATOM    106  OE1 GLN A   8      -6.305   1.286   6.639  1.00  0.00           O  
ATOM    107  NE2 GLN A   8      -8.286   2.304   6.302  1.00  0.00           N  
ATOM    108  H   GLN A   8      -6.531   0.815   1.411  1.00  0.00           H  
ATOM    109  HA  GLN A   8      -4.903   2.566   2.842  1.00  0.00           H  
ATOM    110 1HB  GLN A   8      -6.643   0.221   3.429  1.00  0.00           H  
ATOM    111 2HB  GLN A   8      -5.376   0.506   4.605  1.00  0.00           H  
ATOM    112 1HG  GLN A   8      -6.241   3.061   4.335  1.00  0.00           H  
ATOM    113 2HG  GLN A   8      -7.722   2.242   3.879  1.00  0.00           H  
ATOM    114 1HE2 GLN A   8      -8.888   2.766   5.651  1.00  0.00           H  
ATOM    115 2HE2 GLN A   8      -8.578   2.177   7.250  1.00  0.00           H  
ATOM    116  N   GLY A   9      -3.658  -0.348   2.033  1.00  0.00           N  
ATOM    117  CA  GLY A   9      -2.441  -1.139   1.966  1.00  0.00           C  
ATOM    118  C   GLY A   9      -1.453  -0.540   0.964  1.00  0.00           C  
ATOM    119  O   GLY A   9      -0.253  -0.482   1.229  1.00  0.00           O  
ATOM    120  H   GLY A   9      -4.430  -0.716   1.514  1.00  0.00           H  
ATOM    121 1HA  GLY A   9      -1.980  -1.188   2.953  1.00  0.00           H  
ATOM    122 2HA  GLY A   9      -2.683  -2.162   1.677  1.00  0.00           H  
HETATM  123  N   AIB A  10      -1.969  -0.093  -0.195  1.00  0.00           N  
HETATM  124  CA  AIB A  10      -1.150   0.582  -1.202  1.00  0.00           C  
HETATM  125  C   AIB A  10      -0.410   1.777  -0.597  1.00  0.00           C  
HETATM  126  O1  AIB A  10       0.805   1.902  -0.749  1.00  0.00           O  
HETATM  127  CB1 AIB A  10      -2.110   1.153  -2.247  1.00  0.00           C  
HETATM  128  CB2 AIB A  10      -0.163  -0.394  -1.846  1.00  0.00           C  
HETATM  129 1HN  AIB A  10      -2.956  -0.171  -0.345  1.00  0.00           H  
HETATM  130 1HB1 AIB A  10      -3.148   0.921  -1.960  1.00  0.00           H  
HETATM  131 2HB1 AIB A  10      -1.916   0.711  -3.235  1.00  0.00           H  
HETATM  132 3HB1 AIB A  10      -2.009   2.244  -2.336  1.00  0.00           H  
HETATM  133 1HB2 AIB A  10       0.726   0.116  -2.244  1.00  0.00           H  
HETATM  134 2HB2 AIB A  10      -0.658  -0.922  -2.678  1.00  0.00           H  
HETATM  135 3HB2 AIB A  10       0.160  -1.141  -1.104  1.00  0.00           H  
HETATM  136  N   AIB A  11      -1.152   2.650   0.106  1.00  0.00           N  
HETATM  137  CA  AIB A  11      -0.557   3.777   0.824  1.00  0.00           C  
HETATM  138  C   AIB A  11       0.399   3.290   1.915  1.00  0.00           C  
HETATM  139  O1  AIB A  11       1.370   3.970   2.244  1.00  0.00           O  
HETATM  140  CB1 AIB A  11      -1.698   4.501   1.541  1.00  0.00           C  
HETATM  141  CB2 AIB A  11       0.163   4.720  -0.142  1.00  0.00           C  
HETATM  142 1HN  AIB A  11      -2.137   2.487   0.190  1.00  0.00           H  
HETATM  143 1HB1 AIB A  11      -2.160   5.229   0.856  1.00  0.00           H  
HETATM  144 2HB1 AIB A  11      -1.322   5.042   2.421  1.00  0.00           H  
HETATM  145 3HB1 AIB A  11      -2.474   3.798   1.879  1.00  0.00           H  
HETATM  146 1HB2 AIB A  11      -0.540   5.280  -0.776  1.00  0.00           H  
HETATM  147 2HB2 AIB A  11       0.828   4.136  -0.799  1.00  0.00           H  
HETATM  148 3HB2 AIB A  11       0.776   5.437   0.425  1.00  0.00           H  
ATOM    149  N   ALA A  12       0.099   2.109   2.436  1.00  0.00           N  
ATOM    150  CA  ALA A  12       0.928   1.514   3.470  1.00  0.00           C  
ATOM    151  C   ALA A  12       2.083   0.752   2.817  1.00  0.00           C  
ATOM    152  O   ALA A  12       3.037   0.368   3.490  1.00  0.00           O  
ATOM    153  CB  ALA A  12       0.067   0.617   4.362  1.00  0.00           C  
ATOM    154  H   ALA A  12      -0.693   1.562   2.162  1.00  0.00           H  
ATOM    155  HA  ALA A  12       1.335   2.324   4.076  1.00  0.00           H  
ATOM    156 1HB  ALA A  12       0.442   0.654   5.385  1.00  0.00           H  
ATOM    157 2HB  ALA A  12      -0.965   0.966   4.340  1.00  0.00           H  
ATOM    158 3HB  ALA A  12       0.112  -0.409   3.996  1.00  0.00           H  
ATOM    159  N   ALA A  13       1.957   0.556   1.513  1.00  0.00           N  
ATOM    160  CA  ALA A  13       2.978  -0.154   0.761  1.00  0.00           C  
ATOM    161  C   ALA A  13       3.839   0.856  -0.001  1.00  0.00           C  
ATOM    162  O   ALA A  13       4.915   0.515  -0.490  1.00  0.00           O  
ATOM    163  CB  ALA A  13       2.313  -1.171  -0.169  1.00  0.00           C  
ATOM    164  H   ALA A  13       1.177   0.871   0.972  1.00  0.00           H  
ATOM    165  HA  ALA A  13       3.605  -0.688   1.475  1.00  0.00           H  
ATOM    166 1HB  ALA A  13       2.086  -0.697  -1.124  1.00  0.00           H  
ATOM    167 2HB  ALA A  13       2.989  -2.011  -0.332  1.00  0.00           H  
ATOM    168 3HB  ALA A  13       1.391  -1.531   0.287  1.00  0.00           H  
HETATM  169  N   AIB A  14       3.354   2.107  -0.096  1.00  0.00           N  
HETATM  170  CA  AIB A  14       4.115   3.190  -0.720  1.00  0.00           C  
HETATM  171  C   AIB A  14       5.573   3.174  -0.256  1.00  0.00           C  
HETATM  172  O1  AIB A  14       6.489   3.245  -1.075  1.00  0.00           O  
HETATM  173  CB1 AIB A  14       3.515   4.504  -0.214  1.00  0.00           C  
HETATM  174  CB2 AIB A  14       4.032   3.107  -2.245  1.00  0.00           C  
HETATM  175 1HN  AIB A  14       2.470   2.315   0.326  1.00  0.00           H  
HETATM  176 1HB1 AIB A  14       4.235   5.004   0.453  1.00  0.00           H  
HETATM  177 2HB1 AIB A  14       2.591   4.316   0.351  1.00  0.00           H  
HETATM  178 3HB1 AIB A  14       3.276   5.185  -1.043  1.00  0.00           H  
HETATM  179 1HB2 AIB A  14       4.302   4.058  -2.728  1.00  0.00           H  
HETATM  180 2HB2 AIB A  14       3.003   2.849  -2.544  1.00  0.00           H  
HETATM  181 3HB2 AIB A  14       4.708   2.320  -2.613  1.00  0.00           H  
ATOM    182  N   PRO A  15       5.748   3.062   1.087  1.00  0.00           N  
ATOM    183  CA  PRO A  15       7.079   3.018   1.668  1.00  0.00           C  
ATOM    184  C   PRO A  15       7.734   1.655   1.435  1.00  0.00           C  
ATOM    185  O   PRO A  15       8.809   1.572   0.844  1.00  0.00           O  
ATOM    186  CB  PRO A  15       6.876   3.336   3.141  1.00  0.00           C  
ATOM    187  CG  PRO A  15       5.403   3.089   3.422  1.00  0.00           C  
ATOM    188  CD  PRO A  15       4.686   2.976   2.086  1.00  0.00           C  
ATOM    189  HA  PRO A  15       7.674   3.687   1.223  1.00  0.00           H  
ATOM    190 1HB  PRO A  15       7.505   2.703   3.767  1.00  0.00           H  
ATOM    191 2HB  PRO A  15       7.148   4.369   3.358  1.00  0.00           H  
ATOM    192 1HG  PRO A  15       5.273   2.176   4.003  1.00  0.00           H  
ATOM    193 2HG  PRO A  15       4.985   3.904   4.012  1.00  0.00           H  
ATOM    194 1HD  PRO A  15       4.143   2.034   2.006  1.00  0.00           H  
ATOM    195 2HD  PRO A  15       3.957   3.776   1.959  1.00  0.00           H  
HETATM  196  N   AIB A  16       7.073   0.583   1.907  1.00  0.00           N  
HETATM  197  CA  AIB A  16       7.542  -0.784   1.676  1.00  0.00           C  
HETATM  198  C   AIB A  16       8.233  -0.904   0.316  1.00  0.00           C  
HETATM  199  O1  AIB A  16       9.292  -1.521   0.206  1.00  0.00           O  
HETATM  200  CB1 AIB A  16       6.300  -1.675   1.609  1.00  0.00           C  
HETATM  201  CB2 AIB A  16       8.476  -1.237   2.799  1.00  0.00           C  
HETATM  202 1HN  AIB A  16       6.201   0.723   2.379  1.00  0.00           H  
HETATM  203 1HB1 AIB A  16       6.604  -2.733   1.644  1.00  0.00           H  
HETATM  204 2HB1 AIB A  16       5.748  -1.502   0.675  1.00  0.00           H  
HETATM  205 3HB1 AIB A  16       5.617  -1.481   2.450  1.00  0.00           H  
HETATM  206 1HB2 AIB A  16       8.513  -0.513   3.626  1.00  0.00           H  
HETATM  207 2HB2 AIB A  16       9.498  -1.357   2.402  1.00  0.00           H  
HETATM  208 3HB2 AIB A  16       8.140  -2.208   3.194  1.00  0.00           H  
HETATM  209  N   AIB A  17       7.631  -0.293  -0.720  1.00  0.00           N  
HETATM  210  CA  AIB A  17       8.237  -0.240  -2.051  1.00  0.00           C  
HETATM  211  C   AIB A  17       9.382   0.774  -2.093  1.00  0.00           C  
HETATM  212  O1  AIB A  17      10.484   0.453  -2.535  1.00  0.00           O  
HETATM  213  CB1 AIB A  17       7.163   0.280  -3.008  1.00  0.00           C  
HETATM  214  CB2 AIB A  17       8.725  -1.624  -2.483  1.00  0.00           C  
HETATM  215 1HN  AIB A  17       6.770   0.192  -0.559  1.00  0.00           H  
HETATM  216 1HB1 AIB A  17       6.952   1.338  -2.784  1.00  0.00           H  
HETATM  217 2HB1 AIB A  17       6.231  -0.292  -2.894  1.00  0.00           H  
HETATM  218 3HB1 AIB A  17       7.485   0.204  -4.057  1.00  0.00           H  
HETATM  219 1HB2 AIB A  17       8.359  -1.900  -3.483  1.00  0.00           H  
HETATM  220 2HB2 AIB A  17       8.368  -2.381  -1.765  1.00  0.00           H  
HETATM  221 3HB2 AIB A  17       9.826  -1.645  -2.491  1.00  0.00           H  
HETATM  222  N   AIB A  18       9.115   2.001  -1.613  1.00  0.00           N  
HETATM  223  CA  AIB A  18      10.146   3.032  -1.497  1.00  0.00           C  
HETATM  224  C   AIB A  18      11.416   2.469  -0.857  1.00  0.00           C  
HETATM  225  O1  AIB A  18      12.501   3.026  -1.026  1.00  0.00           O  
HETATM  226  CB1 AIB A  18       9.609   4.093  -0.533  1.00  0.00           C  
HETATM  227  CB2 AIB A  18      10.457   3.648  -2.863  1.00  0.00           C  
HETATM  228 1HN  AIB A  18       8.195   2.194  -1.268  1.00  0.00           H  
HETATM  229 1HB1 AIB A  18       9.970   5.087  -0.841  1.00  0.00           H  
HETATM  230 2HB1 AIB A  18       9.958   3.898   0.491  1.00  0.00           H  
HETATM  231 3HB1 AIB A  18       8.510   4.109  -0.521  1.00  0.00           H  
HETATM  232 1HB2 AIB A  18      10.681   4.722  -2.793  1.00  0.00           H  
HETATM  233 2HB2 AIB A  18       9.589   3.521  -3.530  1.00  0.00           H  
HETATM  234 3HB2 AIB A  18      11.321   3.135  -3.314  1.00  0.00           H  
ATOM    235  N   GLN A  19      11.243   1.365  -0.147  1.00  0.00           N  
ATOM    236  CA  GLN A  19      12.364   0.710   0.505  1.00  0.00           C  
ATOM    237  C   GLN A  19      13.212  -0.040  -0.524  1.00  0.00           C  
ATOM    238  O   GLN A  19      14.435   0.091  -0.540  1.00  0.00           O  
ATOM    239  CB  GLN A  19      11.882  -0.232   1.610  1.00  0.00           C  
ATOM    240  CG  GLN A  19      11.118   0.535   2.691  1.00  0.00           C  
ATOM    241  CD  GLN A  19      12.061   1.427   3.501  1.00  0.00           C  
ATOM    242  OE1 GLN A  19      12.835   0.968   4.325  1.00  0.00           O  
ATOM    243  NE2 GLN A  19      11.953   2.723   3.222  1.00  0.00           N  
ATOM    244  H   GLN A  19      10.358   0.919  -0.014  1.00  0.00           H  
ATOM    245  HA  GLN A  19      12.949   1.514   0.952  1.00  0.00           H  
ATOM    246 1HB  GLN A  19      11.240  -1.002   1.182  1.00  0.00           H  
ATOM    247 2HB  GLN A  19      12.736  -0.742   2.057  1.00  0.00           H  
ATOM    248 1HG  GLN A  19      10.342   1.146   2.228  1.00  0.00           H  
ATOM    249 2HG  GLN A  19      10.616  -0.168   3.355  1.00  0.00           H  
ATOM    250 1HE2 GLN A  19      11.297   3.033   2.535  1.00  0.00           H  
ATOM    251 2HE2 GLN A  19      12.528   3.386   3.701  1.00  0.00           H  
HETATM  252  N   TPL A  20      12.581  -0.848  -1.410  1.00  0.00           N  
HETATM  253  CA  TPL A  20      13.336  -1.651  -2.375  1.00  0.00           C  
HETATM  254  CB1 TPL A  20      12.479  -2.881  -2.783  1.00  0.00           C  
HETATM  255  CG  TPL A  20      11.616  -3.300  -1.628  1.00  0.00           C  
HETATM  256  CD1 TPL A  20      10.348  -3.743  -1.648  1.00  0.00           C  
HETATM  257  CD2 TPL A  20      12.059  -3.276  -0.188  1.00  0.00           C  
HETATM  258  CE3 TPL A  20      13.234  -2.927   0.474  1.00  0.00           C  
HETATM  259  CE2 TPL A  20      10.933  -3.723   0.474  1.00  0.00           C  
HETATM  260  NE1 TPL A  20       9.960  -3.986  -0.421  1.00  0.00           N  
HETATM  261  CZ3 TPL A  20      13.222  -3.043   1.870  1.00  0.00           C  
HETATM  262  CZ2 TPL A  20      10.910  -3.846   1.863  1.00  0.00           C  
HETATM  263  CH2 TPL A  20      12.082  -3.498   2.552  1.00  0.00           C  
HETATM  264  C   TPL A  20      13.705  -0.830  -3.639  1.00  0.00           C  
HETATM  265  OXT TPL A  20      14.912  -0.092  -3.380  1.00  0.00           O  
HETATM  266  H   TPL A  20      11.588  -0.964  -1.408  1.00  0.00           H  
HETATM  267  HA  TPL A  20      14.295  -1.970  -1.933  1.00  0.00           H  
HETATM  268 1HB  TPL A  20      13.106  -3.749  -3.033  1.00  0.00           H  
HETATM  269 2HB  TPL A  20      11.870  -2.633  -3.667  1.00  0.00           H  
HETATM  270  HD1 TPL A  20       9.746  -3.872  -2.547  1.00  0.00           H  
HETATM  271  HE3 TPL A  20      14.109  -2.585  -0.067  1.00  0.00           H  
HETATM  272  HE1 TPL A  20       9.021  -4.329  -0.168  1.00  0.00           H  
HETATM  273  HZ3 TPL A  20      14.112  -2.779   2.432  1.00  0.00           H  
HETATM  274  HZ2 TPL A  20      10.026  -4.196   2.384  1.00  0.00           H  
HETATM  275  HH2 TPL A  20      12.106  -3.581   3.633  1.00  0.00           H  
HETATM  276 1HC  TPL A  20      12.885  -0.130  -3.871  1.00  0.00           H  
HETATM  277 2HC  TPL A  20      13.847  -1.511  -4.496  1.00  0.00           H  
HETATM  278  HXT TPL A  20      15.167  -0.100  -2.463  1.00  0.00           H  
TER     279      TPL A  20                                                      
CONECT    1    2    3                                                           
CONECT    2    1                                                                
CONECT    3    1    4    5    6                                                 
CONECT    4    3                                                                
CONECT    5    3                                                                
CONECT    6    3                                                                
CONECT   27   28   33                                                           
CONECT   28   27   29   31   32                                                 
CONECT   29   28   30                                                           
CONECT   30   29                                                                
CONECT   31   28   34   35   36                                                 
CONECT   32   28   37   38   39                                                 
CONECT   33   27                                                                
CONECT   34   31                                                                
CONECT   35   31                                                                
CONECT   36   31                                                                
CONECT   37   32                                                                
CONECT   38   32                                                                
CONECT   39   32                                                                
CONECT   51   52   57                                                           
CONECT   52   51   53   55   56                                                 
CONECT   53   52   54                                                           
CONECT   54   53                                                                
CONECT   55   52   58   59   60                                                 
CONECT   56   52   61   62   63                                                 
CONECT   57   51                                                                
CONECT   58   55                                                                
CONECT   59   55                                                                
CONECT   60   55                                                                
CONECT   61   56                                                                
CONECT   62   56                                                                
CONECT   63   56                                                                
CONECT   64   65   71                                                           
CONECT   65   64   66   68   69                                                 
CONECT   66   65   67   72   73                                                 
CONECT   67   66   74   75   76                                                 
CONECT   68   65   77   78   79                                                 
CONECT   69   65   70                                                           
CONECT   70   69                                                                
CONECT   71   64                                                                
CONECT   72   66                                                                
CONECT   73   66                                                                
CONECT   74   67                                                                
CONECT   75   67                                                                
CONECT   76   67                                                                
CONECT   77   68                                                                
CONECT   78   68                                                                
CONECT   79   68                                                                
CONECT  123  124  129                                                           
CONECT  124  123  125  127  128                                                 
CONECT  125  124  126                                                           
CONECT  126  125                                                                
CONECT  127  124  130  131  132                                                 
CONECT  128  124  133  134  135                                                 
CONECT  129  123                                                                
CONECT  130  127                                                                
CONECT  131  127                                                                
CONECT  132  127                                                                
CONECT  133  128                                                                
CONECT  134  128                                                                
CONECT  135  128                                                                
CONECT  136  137  142                                                           
CONECT  137  136  138  140  141                                                 
CONECT  138  137  139                                                           
CONECT  139  138                                                                
CONECT  140  137  143  144  145                                                 
CONECT  141  137  146  147  148                                                 
CONECT  142  136                                                                
CONECT  143  140                                                                
CONECT  144  140                                                                
CONECT  145  140                                                                
CONECT  146  141                                                                
CONECT  147  141                                                                
CONECT  148  141                                                                
CONECT  169  170  175                                                           
CONECT  170  169  171  173  174                                                 
CONECT  171  170  172                                                           
CONECT  172  171                                                                
CONECT  173  170  176  177  178                                                 
CONECT  174  170  179  180  181                                                 
CONECT  175  169                                                                
CONECT  176  173                                                                
CONECT  177  173                                                                
CONECT  178  173                                                                
CONECT  179  174                                                                
CONECT  180  174                                                                
CONECT  181  174                                                                
CONECT  196  197  202                                                           
CONECT  197  196  198  200  201                                                 
CONECT  198  197  199                                                           
CONECT  199  198                                                                
CONECT  200  197  203  204  205                                                 
CONECT  201  197  206  207  208                                                 
CONECT  202  196                                                                
CONECT  203  200                                                                
CONECT  204  200                                                                
CONECT  205  200                                                                
CONECT  206  201                                                                
CONECT  207  201                                                                
CONECT  208  201                                                                
CONECT  209  210  215                                                           
CONECT  210  209  211  213  214                                                 
CONECT  211  210  212                                                           
CONECT  212  211                                                                
CONECT  213  210  216  217  218                                                 
CONECT  214  210  219  220  221                                                 
CONECT  215  209                                                                
CONECT  216  213                                                                
CONECT  217  213                                                                
CONECT  218  213                                                                
CONECT  219  214                                                                
CONECT  220  214                                                                
CONECT  221  214                                                                
CONECT  222  223  228                                                           
CONECT  223  222  224  226  227                                                 
CONECT  224  223  225                                                           
CONECT  225  224                                                                
CONECT  226  223  229  230  231                                                 
CONECT  227  223  232  233  234                                                 
CONECT  228  222                                                                
CONECT  229  226                                                                
CONECT  230  226                                                                
CONECT  231  226                                                                
CONECT  232  227                                                                
CONECT  233  227                                                                
CONECT  234  227                                                                
CONECT  252  253  266                                                           
CONECT  253  252  254  264  267                                                 
CONECT  254  253  255  268  269                                                 
CONECT  255  254  256  257                                                      
CONECT  256  255  260  270                                                      
CONECT  257  255  258  259                                                      
CONECT  258  257  261  271                                                      
CONECT  259  257  260  262                                                      
CONECT  260  256  259  272                                                      
CONECT  261  258  263  273                                                      
CONECT  262  259  263  274                                                      
CONECT  263  261  262  275                                                      
CONECT  264  253  265  276  277                                                 
CONECT  265  264  278                                                           
CONECT  266  252                                                                
CONECT  267  253                                                                
CONECT  268  254                                                                
CONECT  269  254                                                                
CONECT  270  256                                                                
CONECT  271  258                                                                
CONECT  272  260                                                                
CONECT  273  261                                                                
CONECT  274  262                                                                
CONECT  275  263                                                                
CONECT  276  264                                                                
CONECT  277  264                                                                
CONECT  278  265                                                                
MASTER       71    0   11    0    0    0    0    6  278    1  153    2          
END                                                                             
