HEADER    ANTIBIOTIC                              31-JAN-00   1EE7              
TITLE     NMR STRUCTURE OF THE PEPTAIBOL CHRYSOSPERMIN C BOUND TO DPC MICELLES  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CHRYSOSPERMIN C;                                           
COMPND   3 CHAIN: A                                                             
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HYPOMYCES CHRYSOSPERMUS;                        
SOURCE   3 ORGANISM_TAXID: 5131                                                 
KEYWDS    CHRYSOSPERMIN C, PEPTAIBOL, ANTIBACTERIAL, ANTIFUNGAL, ANTIBIOTIC     
EXPDTA    SOLUTION NMR                                                          
AUTHOR    R.ANDERS,O.OHLENSCHLAGER,V.SOSKIC,H.WENSCHUH,B.HEISE,L.R.BROWN        
REVDAT   5   15-NOV-23 1EE7    1       LINK   ATOM                              
REVDAT   4   27-JUL-11 1EE7    1       REMARK                                   
REVDAT   3   13-JUL-11 1EE7    1       VERSN                                    
REVDAT   2   24-FEB-09 1EE7    1       VERSN                                    
REVDAT   1   10-MAY-00 1EE7    0                                                
JRNL        AUTH   R.ANDERS,O.OHLENSCHLAGER,V.SOSKIC,H.WENSCHUH,B.HEISE,        
JRNL        AUTH 2 L.R.BROWN                                                    
JRNL        TITL   THE NMR SOLUTION STRUCTURE OF THE ION CHANNEL PEPTAIBOL      
JRNL        TITL 2 CHRYSOSPERMIN C BOUND TO DODECYLPHOSPHOCHOLINE MICELLES.     
JRNL        REF    EUR.J.BIOCHEM.                V. 267  1784 2000              
JRNL        REFN                   ISSN 0014-2956                               
JRNL        PMID   10712611                                                     
JRNL        DOI    10.1046/J.1432-1327.2000.01177.X                             
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 TOTAL OF    
REMARK   3  379 RESTRAINTS, 338 ARE NOE-DERIVED DISTANCE CONSTRAINTS, 40        
REMARK   3  DIHEDRAL ANGLE RESTRAINTS, 1 DISTANCE CONSTRAINT FOR A HYDROGEN     
REMARK   3  BOND                                                                
REMARK   4                                                                      
REMARK   4 1EE7 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-FEB-00.                  
REMARK 100 THE DEPOSITION ID IS D_1000010486.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 318                                
REMARK 210  PH                             : 4.0                                
REMARK 210  IONIC STRENGTH                 : 0                                  
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 6.0 MM NA-CHRYSOSPERMIN C IN DPC   
REMARK 210  -MICELLES 1:50, 4.3 MM SEL. 13C/15N-LAB. CHRYSOSPERMIN C IN DPC-    
REMARK 210  MISCELLES 1:50; 4.3 MM [[15N',13C']-AIB9,AIB10,AIB13; [13CB]-       
REMARK 210  AIB15,AIB16,AIB17]-CHRYSOSPERMIN C IN DPC-MICELLES 1:50             
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D NOESY; DQF-COSY; TOCSY; HET     
REMARK 210                                   -TOCSY; HMBC; 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 GEOMETRY,          
REMARK 210                                   SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : MINIMIZED DG STRUCTURE, CLOSEST    
REMARK 210                                   TO AVERAGE 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 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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PQS                                                   
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 400                                                                      
REMARK 400 COMPOUND                                                             
REMARK 400 CHRYSOSPERMIN C IS LINEAR PEPTIDE, A MEMBER OF THE PEPTAIBOL         
REMARK 400  FAMILY OF MEMBRANE CHANNEL FORMING PEPTIDES.                        
REMARK 400  HERE, CHRYSOSPERMIN C IS REPRESENTED BY THE SEQUENCE (SEQRES)       
REMARK 400                                                                      
REMARK 400 THE CHRYSOSPERMIN-C IS PEPTAIBOL, A MEMBER OF ANTIBIOTIC CLASS.      
REMARK 400                                                                      
REMARK 400  GROUP: 1                                                            
REMARK 400   NAME: CHRYSOSPERMIN-C                                              
REMARK 400   CHAIN: A                                                           
REMARK 400   COMPONENT_1: PEPTIDE LIKE POLYMER                                  
REMARK 400   DESCRIPTION: CHRYSOSPERMIN C IS A NONADECAMERIC HELICAL PEPTIDE.   
REMARK 400                THE N-TERM IS ACETYLATED (RESIDUE 0)                  
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    DIV A     5     H    AIB A     9              1.55            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1M24   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE PEPTAIBOL TRICHOTOXIN_A50E                  
REMARK 900 RELATED ID: 1R9U   RELATED DB: PDB                                   
REMARK 900 SOLUTION STRUCTURE OF THE PEPTAIBOL ZERVAMICIN IIB IN METHANOL       
REMARK 900 RELATED ID: 1DLZ   RELATED DB: PDB                                   
REMARK 900 SOLUTION STRUCTURE OF THE PEPTIABOL ZERVAMICIN IIB                   
REMARK 900 RELATED ID: 1IH9   RELATED DB: PDB                                   
REMARK 900 SOLUTION STRUCTURE OF THE PEPTAIBOL ZERVAMICIN IIB BOUND TO DPC      
REMARK 900 MICELLES                                                             
REMARK 900 RELATED ID: 1GQ0   RELATED DB: PDB                                   
REMARK 900 SOLUTION STRUCTURE OF THE PEPTAIBOL ANTIAMOEBIN I                    
REMARK 900 RELATED ID: 1JOH   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE PEPTAIBOL ANTIAMOEBIN I                     
REMARK 900 RELATED ID: 1AMT   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE PEPTAIBOL ALAMETHICIN                       
REMARK 900 RELATED ID: 1OB7   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE PEPTAIBOL CEPHAIBOL C                       
REMARK 900 RELATED ID: 1OB6   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE PEPTAIBOL CEPHAIBOL B                       
REMARK 900 RELATED ID: 1OB4   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE PEPTAIBOL CEPHAIBOL A                       
DBREF  1EE7 A    0    19  NOR    NOR00981 NOR00981         0     19             
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                                  
HET    ACE  A   0       6                                                       
HET    AIB  A   2      13                                                       
HET    AIB  A   4      13                                                       
HET    DIV  A   5      16                                                       
HET    AIB  A   9      13                                                       
HET    AIB  A  10      13                                                       
HET    AIB  A  13      13                                                       
HET    AIB  A  15      13                                                       
HET    AIB  A  16      13                                                       
HET    AIB  A  17      13                                                       
HET    TPL  A  19      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 H4 O                                                      
FORMUL   1  AIB    8(C4 H9 N O2)                                                
FORMUL   1  DIV    C5 H11 N O2                                                  
FORMUL   1  TPL    C11 H14 N2 O                                                 
HELIX    1   1 PHE A    1  GLN A   18  1                                  18    
LINK         C   ACE A   0                 N   PHE A   1     1555   1555  1.33  
LINK         C   PHE A   1                 N   AIB A   2     1555   1555  1.35  
LINK         C   AIB A   2                 N   SER A   3     1555   1555  1.33  
LINK         C   SER A   3                 N   AIB A   4     1555   1555  1.35  
LINK         C   AIB A   4                 N   DIV A   5     1555   1555  1.35  
LINK         C   DIV A   5                 N   LEU A   6     1555   1555  1.33  
LINK         C   GLY A   8                 N   AIB A   9     1555   1555  1.35  
LINK         C   AIB A   9                 N   AIB A  10     1555   1555  1.34  
LINK         C   AIB A  10                 N   ALA A  11     1555   1555  1.33  
LINK         C   ALA A  12                 N   AIB A  13     1555   1555  1.35  
LINK         C   AIB A  13                 N   PRO A  14     1555   1555  1.36  
LINK         C   PRO A  14                 N   AIB A  15     1555   1555  1.35  
LINK         C   AIB A  15                 N   AIB A  16     1555   1555  1.35  
LINK         C   AIB A  16                 N   AIB A  17     1555   1555  1.34  
LINK         C   AIB A  17                 N   GLN A  18     1555   1555  1.32  
LINK         C   GLN A  18                 N   TPL A  19     1555   1555  1.36  
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   0     -13.218  -2.653   0.197  1.00  0.00           C  
HETATM    2  O   ACE A   0     -12.296  -1.935   0.580  1.00  0.00           O  
HETATM    3  CH3 ACE A   0     -14.634  -2.277   0.471  1.00  0.00           C  
HETATM    4  H1  ACE A   0     -15.093  -3.029   1.111  1.00  0.00           H  
HETATM    5  H2  ACE A   0     -14.662  -1.308   0.970  1.00  0.00           H  
HETATM    6  H3  ACE A   0     -15.182  -2.216  -0.470  1.00  0.00           H  
ATOM      7  N   PHE A   1     -13.059  -3.787  -0.469  1.00  0.00           N  
ATOM      8  CA  PHE A   1     -11.733  -4.278  -0.805  1.00  0.00           C  
ATOM      9  C   PHE A   1     -10.944  -3.230  -1.592  1.00  0.00           C  
ATOM     10  O   PHE A   1      -9.740  -3.078  -1.396  1.00  0.00           O  
ATOM     11  CB  PHE A   1     -11.924  -5.519  -1.679  1.00  0.00           C  
ATOM     12  CG  PHE A   1     -10.640  -6.314  -1.920  1.00  0.00           C  
ATOM     13  CD1 PHE A   1     -10.206  -7.204  -0.987  1.00  0.00           C  
ATOM     14  CD2 PHE A   1      -9.931  -6.131  -3.066  1.00  0.00           C  
ATOM     15  CE1 PHE A   1      -9.014  -7.942  -1.210  1.00  0.00           C  
ATOM     16  CE2 PHE A   1      -8.739  -6.870  -3.289  1.00  0.00           C  
ATOM     17  CZ  PHE A   1      -8.305  -7.760  -2.357  1.00  0.00           C  
ATOM     18  H   PHE A   1     -13.814  -4.366  -0.776  1.00  0.00           H  
ATOM     19  HA  PHE A   1     -11.219  -4.489   0.133  1.00  0.00           H  
ATOM     20  HB2 PHE A   1     -12.661  -6.171  -1.211  1.00  0.00           H  
ATOM     21  HB3 PHE A   1     -12.335  -5.213  -2.642  1.00  0.00           H  
ATOM     22  HD1 PHE A   1     -10.774  -7.351  -0.068  1.00  0.00           H  
ATOM     23  HD2 PHE A   1     -10.278  -5.418  -3.814  1.00  0.00           H  
ATOM     24  HE1 PHE A   1      -8.667  -8.656  -0.463  1.00  0.00           H  
ATOM     25  HE2 PHE A   1      -8.171  -6.723  -4.208  1.00  0.00           H  
ATOM     26  HZ  PHE A   1      -7.390  -8.326  -2.528  1.00  0.00           H  
HETATM   27  N   AIB A   2     -11.637  -2.505  -2.489  1.00  0.00           N  
HETATM   28  CA  AIB A   2     -11.025  -1.412  -3.245  1.00  0.00           C  
HETATM   29  C   AIB A   2     -10.429  -0.362  -2.305  1.00  0.00           C  
HETATM   30  O   AIB A   2      -9.281   0.048  -2.474  1.00  0.00           O  
HETATM   31  CB1 AIB A   2     -12.151  -0.716  -4.012  1.00  0.00           C  
HETATM   32  CB2 AIB A   2      -9.960  -1.943  -4.206  1.00  0.00           C  
HETATM   33  H   AIB A   2     -12.617  -2.682  -2.598  1.00  0.00           H  
HETATM   34 HB11 AIB A   2     -13.055  -0.678  -3.384  1.00  0.00           H  
HETATM   35 HB12 AIB A   2     -12.391  -1.266  -4.933  1.00  0.00           H  
HETATM   36 HB13 AIB A   2     -11.876   0.312  -4.289  1.00  0.00           H  
HETATM   37 HB21 AIB A   2     -10.380  -2.201  -5.189  1.00  0.00           H  
HETATM   38 HB22 AIB A   2      -9.499  -2.849  -3.781  1.00  0.00           H  
HETATM   39 HB23 AIB A   2      -9.173  -1.185  -4.346  1.00  0.00           H  
ATOM     40  N   SER A   3     -11.230   0.033  -1.326  1.00  0.00           N  
ATOM     41  CA  SER A   3     -10.790   1.014  -0.349  1.00  0.00           C  
ATOM     42  C   SER A   3      -9.967   0.331   0.744  1.00  0.00           C  
ATOM     43  O   SER A   3      -9.326   1.000   1.553  1.00  0.00           O  
ATOM     44  CB  SER A   3     -11.982   1.751   0.266  1.00  0.00           C  
ATOM     45  OG  SER A   3     -12.752   2.436  -0.718  1.00  0.00           O  
ATOM     46  H   SER A   3     -12.162  -0.306  -1.196  1.00  0.00           H  
ATOM     47  HA  SER A   3     -10.175   1.721  -0.906  1.00  0.00           H  
ATOM     48  HB2 SER A   3     -12.617   1.037   0.791  1.00  0.00           H  
ATOM     49  HB3 SER A   3     -11.623   2.464   1.007  1.00  0.00           H  
ATOM     50  HG  SER A   3     -12.478   3.396  -0.759  1.00  0.00           H  
HETATM   51  N   AIB A   4      -9.989  -1.014   0.762  1.00  0.00           N  
HETATM   52  CA  AIB A   4      -9.178  -1.793   1.697  1.00  0.00           C  
HETATM   53  C   AIB A   4      -7.716  -1.840   1.249  1.00  0.00           C  
HETATM   54  O   AIB A   4      -6.809  -1.637   2.055  1.00  0.00           O  
HETATM   55  CB1 AIB A   4      -9.694  -3.233   1.641  1.00  0.00           C  
HETATM   56  CB2 AIB A   4      -9.290  -1.231   3.116  1.00  0.00           C  
HETATM   57  H   AIB A   4     -10.533  -1.496   0.073  1.00  0.00           H  
HETATM   58 HB11 AIB A   4      -9.340  -3.785   2.526  1.00  0.00           H  
HETATM   59 HB12 AIB A   4      -9.322  -3.743   0.741  1.00  0.00           H  
HETATM   60 HB13 AIB A   4     -10.793  -3.268   1.624  1.00  0.00           H  
HETATM   61 HB21 AIB A   4      -8.318  -0.897   3.508  1.00  0.00           H  
HETATM   62 HB22 AIB A   4      -9.683  -2.010   3.790  1.00  0.00           H  
HETATM   63 HB23 AIB A   4      -9.987  -0.379   3.125  1.00  0.00           H  
HETATM   64  N   DIV A   5      -7.509  -2.098  -0.064  1.00  0.00           N  
HETATM   65  CA  DIV A   5      -6.176  -2.152  -0.696  1.00  0.00           C  
HETATM   66  CB1 DIV A   5      -5.190  -3.044   0.124  1.00  0.00           C  
HETATM   67  CG1 DIV A   5      -5.561  -4.547   0.208  1.00  0.00           C  
HETATM   68  CB2 DIV A   5      -6.303  -2.543  -2.202  1.00  0.00           C  
HETATM   69  C   DIV A   5      -5.606  -0.735  -0.657  1.00  0.00           C  
HETATM   70  O   DIV A   5      -4.438  -0.618  -0.319  1.00  0.00           O  
HETATM   71  H   DIV A   5      -8.298  -2.254  -0.661  1.00  0.00           H  
HETATM   72 HB11 DIV A   5      -5.135  -2.691   1.154  1.00  0.00           H  
HETATM   73 HB12 DIV A   5      -4.209  -2.978  -0.346  1.00  0.00           H  
HETATM   74 HG11 DIV A   5      -4.781  -5.166  -0.237  1.00  0.00           H  
HETATM   75 HG12 DIV A   5      -5.658  -4.836   1.255  1.00  0.00           H  
HETATM   76 HG13 DIV A   5      -6.512  -4.748  -0.284  1.00  0.00           H  
HETATM   77 HB21 DIV A   5      -6.282  -3.621  -2.359  1.00  0.00           H  
HETATM   78 HB22 DIV A   5      -5.510  -2.137  -2.829  1.00  0.00           H  
HETATM   79 HB23 DIV A   5      -7.255  -2.167  -2.578  1.00  0.00           H  
ATOM     80  N   LEU A   6      -6.406   0.275  -0.987  1.00  0.00           N  
ATOM     81  CA  LEU A   6      -5.919   1.643  -0.967  1.00  0.00           C  
ATOM     82  C   LEU A   6      -5.144   1.885   0.330  1.00  0.00           C  
ATOM     83  O   LEU A   6      -4.102   2.539   0.322  1.00  0.00           O  
ATOM     84  CB  LEU A   6      -7.071   2.625  -1.188  1.00  0.00           C  
ATOM     85  CG  LEU A   6      -6.933   3.562  -2.389  1.00  0.00           C  
ATOM     86  CD1 LEU A   6      -6.445   2.802  -3.624  1.00  0.00           C  
ATOM     87  CD2 LEU A   6      -8.242   4.308  -2.656  1.00  0.00           C  
ATOM     88  H   LEU A   6      -7.361   0.170  -1.263  1.00  0.00           H  
ATOM     89  HA  LEU A   6      -5.232   1.758  -1.806  1.00  0.00           H  
ATOM     90  HB2 LEU A   6      -7.992   2.054  -1.301  1.00  0.00           H  
ATOM     91  HB3 LEU A   6      -7.181   3.233  -0.289  1.00  0.00           H  
ATOM     92  HG  LEU A   6      -6.178   4.312  -2.153  1.00  0.00           H  
ATOM     93 HD11 LEU A   6      -6.427   1.734  -3.409  1.00  0.00           H  
ATOM     94 HD12 LEU A   6      -7.119   2.993  -4.459  1.00  0.00           H  
ATOM     95 HD13 LEU A   6      -5.441   3.137  -3.884  1.00  0.00           H  
ATOM     96 HD21 LEU A   6      -8.835   4.340  -1.742  1.00  0.00           H  
ATOM     97 HD22 LEU A   6      -8.021   5.325  -2.982  1.00  0.00           H  
ATOM     98 HD23 LEU A   6      -8.803   3.791  -3.435  1.00  0.00           H  
ATOM     99  N   GLN A   7      -5.683   1.345   1.413  1.00  0.00           N  
ATOM    100  CA  GLN A   7      -5.055   1.494   2.715  1.00  0.00           C  
ATOM    101  C   GLN A   7      -3.707   0.771   2.740  1.00  0.00           C  
ATOM    102  O   GLN A   7      -2.764   1.231   3.382  1.00  0.00           O  
ATOM    103  CB  GLN A   7      -5.972   0.982   3.827  1.00  0.00           C  
ATOM    104  CG  GLN A   7      -6.790   2.125   4.433  1.00  0.00           C  
ATOM    105  CD  GLN A   7      -7.097   1.858   5.908  1.00  0.00           C  
ATOM    106  OE1 GLN A   7      -6.305   1.286   6.639  1.00  0.00           O  
ATOM    107  NE2 GLN A   7      -8.286   2.304   6.302  1.00  0.00           N  
ATOM    108  H   GLN A   7      -6.531   0.815   1.411  1.00  0.00           H  
ATOM    109  HA  GLN A   7      -4.903   2.566   2.842  1.00  0.00           H  
ATOM    110  HB2 GLN A   7      -6.643   0.221   3.429  1.00  0.00           H  
ATOM    111  HB3 GLN A   7      -5.376   0.506   4.605  1.00  0.00           H  
ATOM    112  HG2 GLN A   7      -6.241   3.061   4.335  1.00  0.00           H  
ATOM    113  HG3 GLN A   7      -7.722   2.242   3.879  1.00  0.00           H  
ATOM    114 HE21 GLN A   7      -8.888   2.766   5.651  1.00  0.00           H  
ATOM    115 HE22 GLN A   7      -8.578   2.177   7.250  1.00  0.00           H  
ATOM    116  N   GLY A   8      -3.658  -0.348   2.033  1.00  0.00           N  
ATOM    117  CA  GLY A   8      -2.441  -1.139   1.966  1.00  0.00           C  
ATOM    118  C   GLY A   8      -1.453  -0.540   0.964  1.00  0.00           C  
ATOM    119  O   GLY A   8      -0.253  -0.482   1.229  1.00  0.00           O  
ATOM    120  H   GLY A   8      -4.430  -0.716   1.514  1.00  0.00           H  
ATOM    121  HA2 GLY A   8      -1.980  -1.188   2.953  1.00  0.00           H  
ATOM    122  HA3 GLY A   8      -2.683  -2.162   1.677  1.00  0.00           H  
HETATM  123  N   AIB A   9      -1.969  -0.093  -0.195  1.00  0.00           N  
HETATM  124  CA  AIB A   9      -1.150   0.582  -1.202  1.00  0.00           C  
HETATM  125  C   AIB A   9      -0.410   1.777  -0.597  1.00  0.00           C  
HETATM  126  O   AIB A   9       0.805   1.902  -0.749  1.00  0.00           O  
HETATM  127  CB1 AIB A   9      -2.110   1.153  -2.247  1.00  0.00           C  
HETATM  128  CB2 AIB A   9      -0.163  -0.394  -1.846  1.00  0.00           C  
HETATM  129  H   AIB A   9      -2.956  -0.171  -0.345  1.00  0.00           H  
HETATM  130 HB11 AIB A   9      -3.148   0.921  -1.960  1.00  0.00           H  
HETATM  131 HB12 AIB A   9      -1.916   0.711  -3.235  1.00  0.00           H  
HETATM  132 HB13 AIB A   9      -2.009   2.244  -2.336  1.00  0.00           H  
HETATM  133 HB21 AIB A   9       0.726   0.116  -2.244  1.00  0.00           H  
HETATM  134 HB22 AIB A   9      -0.658  -0.922  -2.678  1.00  0.00           H  
HETATM  135 HB23 AIB A   9       0.160  -1.141  -1.104  1.00  0.00           H  
HETATM  136  N   AIB A  10      -1.152   2.650   0.106  1.00  0.00           N  
HETATM  137  CA  AIB A  10      -0.557   3.777   0.824  1.00  0.00           C  
HETATM  138  C   AIB A  10       0.399   3.290   1.915  1.00  0.00           C  
HETATM  139  O   AIB A  10       1.370   3.970   2.244  1.00  0.00           O  
HETATM  140  CB1 AIB A  10      -1.698   4.501   1.541  1.00  0.00           C  
HETATM  141  CB2 AIB A  10       0.163   4.720  -0.142  1.00  0.00           C  
HETATM  142  H   AIB A  10      -2.137   2.487   0.190  1.00  0.00           H  
HETATM  143 HB11 AIB A  10      -2.160   5.229   0.856  1.00  0.00           H  
HETATM  144 HB12 AIB A  10      -1.322   5.042   2.421  1.00  0.00           H  
HETATM  145 HB13 AIB A  10      -2.474   3.798   1.879  1.00  0.00           H  
HETATM  146 HB21 AIB A  10      -0.540   5.280  -0.776  1.00  0.00           H  
HETATM  147 HB22 AIB A  10       0.828   4.136  -0.799  1.00  0.00           H  
HETATM  148 HB23 AIB A  10       0.776   5.437   0.425  1.00  0.00           H  
ATOM    149  N   ALA A  11       0.099   2.109   2.436  1.00  0.00           N  
ATOM    150  CA  ALA A  11       0.928   1.514   3.470  1.00  0.00           C  
ATOM    151  C   ALA A  11       2.083   0.752   2.817  1.00  0.00           C  
ATOM    152  O   ALA A  11       3.037   0.368   3.490  1.00  0.00           O  
ATOM    153  CB  ALA A  11       0.067   0.617   4.362  1.00  0.00           C  
ATOM    154  H   ALA A  11      -0.693   1.562   2.162  1.00  0.00           H  
ATOM    155  HA  ALA A  11       1.335   2.324   4.076  1.00  0.00           H  
ATOM    156  HB1 ALA A  11      -0.965   0.966   4.340  1.00  0.00           H  
ATOM    157  HB2 ALA A  11       0.112  -0.409   3.996  1.00  0.00           H  
ATOM    158  HB3 ALA A  11       0.442   0.654   5.385  1.00  0.00           H  
ATOM    159  N   ALA A  12       1.957   0.556   1.513  1.00  0.00           N  
ATOM    160  CA  ALA A  12       2.978  -0.154   0.761  1.00  0.00           C  
ATOM    161  C   ALA A  12       3.839   0.856  -0.001  1.00  0.00           C  
ATOM    162  O   ALA A  12       4.915   0.515  -0.490  1.00  0.00           O  
ATOM    163  CB  ALA A  12       2.313  -1.171  -0.169  1.00  0.00           C  
ATOM    164  H   ALA A  12       1.177   0.871   0.972  1.00  0.00           H  
ATOM    165  HA  ALA A  12       3.605  -0.688   1.475  1.00  0.00           H  
ATOM    166  HB1 ALA A  12       1.391  -1.531   0.287  1.00  0.00           H  
ATOM    167  HB2 ALA A  12       2.086  -0.697  -1.124  1.00  0.00           H  
ATOM    168  HB3 ALA A  12       2.989  -2.011  -0.332  1.00  0.00           H  
HETATM  169  N   AIB A  13       3.354   2.107  -0.096  1.00  0.00           N  
HETATM  170  CA  AIB A  13       4.115   3.190  -0.720  1.00  0.00           C  
HETATM  171  C   AIB A  13       5.573   3.174  -0.256  1.00  0.00           C  
HETATM  172  O   AIB A  13       6.489   3.245  -1.075  1.00  0.00           O  
HETATM  173  CB1 AIB A  13       3.515   4.504  -0.214  1.00  0.00           C  
HETATM  174  CB2 AIB A  13       4.032   3.107  -2.245  1.00  0.00           C  
HETATM  175  H   AIB A  13       2.470   2.315   0.326  1.00  0.00           H  
HETATM  176 HB11 AIB A  13       4.235   5.004   0.453  1.00  0.00           H  
HETATM  177 HB12 AIB A  13       2.591   4.316   0.351  1.00  0.00           H  
HETATM  178 HB13 AIB A  13       3.276   5.185  -1.043  1.00  0.00           H  
HETATM  179 HB21 AIB A  13       4.302   4.058  -2.728  1.00  0.00           H  
HETATM  180 HB22 AIB A  13       3.003   2.849  -2.544  1.00  0.00           H  
HETATM  181 HB23 AIB A  13       4.708   2.320  -2.613  1.00  0.00           H  
ATOM    182  N   PRO A  14       5.748   3.062   1.087  1.00  0.00           N  
ATOM    183  CA  PRO A  14       7.079   3.018   1.668  1.00  0.00           C  
ATOM    184  C   PRO A  14       7.734   1.655   1.435  1.00  0.00           C  
ATOM    185  O   PRO A  14       8.809   1.572   0.844  1.00  0.00           O  
ATOM    186  CB  PRO A  14       6.876   3.336   3.141  1.00  0.00           C  
ATOM    187  CG  PRO A  14       5.403   3.089   3.422  1.00  0.00           C  
ATOM    188  CD  PRO A  14       4.686   2.976   2.086  1.00  0.00           C  
ATOM    189  HA  PRO A  14       7.674   3.687   1.223  1.00  0.00           H  
ATOM    190  HB2 PRO A  14       7.505   2.703   3.767  1.00  0.00           H  
ATOM    191  HB3 PRO A  14       7.148   4.369   3.358  1.00  0.00           H  
ATOM    192  HG2 PRO A  14       5.273   2.176   4.003  1.00  0.00           H  
ATOM    193  HG3 PRO A  14       4.985   3.904   4.012  1.00  0.00           H  
ATOM    194  HD2 PRO A  14       4.143   2.034   2.006  1.00  0.00           H  
ATOM    195  HD3 PRO A  14       3.957   3.776   1.959  1.00  0.00           H  
HETATM  196  N   AIB A  15       7.073   0.583   1.907  1.00  0.00           N  
HETATM  197  CA  AIB A  15       7.542  -0.784   1.676  1.00  0.00           C  
HETATM  198  C   AIB A  15       8.233  -0.904   0.316  1.00  0.00           C  
HETATM  199  O   AIB A  15       9.292  -1.521   0.206  1.00  0.00           O  
HETATM  200  CB1 AIB A  15       6.300  -1.675   1.609  1.00  0.00           C  
HETATM  201  CB2 AIB A  15       8.476  -1.237   2.799  1.00  0.00           C  
HETATM  202  H   AIB A  15       6.201   0.723   2.379  1.00  0.00           H  
HETATM  203 HB11 AIB A  15       6.604  -2.733   1.644  1.00  0.00           H  
HETATM  204 HB12 AIB A  15       5.748  -1.502   0.675  1.00  0.00           H  
HETATM  205 HB13 AIB A  15       5.617  -1.481   2.450  1.00  0.00           H  
HETATM  206 HB21 AIB A  15       8.513  -0.513   3.626  1.00  0.00           H  
HETATM  207 HB22 AIB A  15       9.498  -1.357   2.402  1.00  0.00           H  
HETATM  208 HB23 AIB A  15       8.140  -2.208   3.194  1.00  0.00           H  
HETATM  209  N   AIB A  16       7.631  -0.293  -0.720  1.00  0.00           N  
HETATM  210  CA  AIB A  16       8.237  -0.240  -2.051  1.00  0.00           C  
HETATM  211  C   AIB A  16       9.382   0.774  -2.093  1.00  0.00           C  
HETATM  212  O   AIB A  16      10.484   0.453  -2.535  1.00  0.00           O  
HETATM  213  CB1 AIB A  16       7.163   0.280  -3.008  1.00  0.00           C  
HETATM  214  CB2 AIB A  16       8.725  -1.624  -2.483  1.00  0.00           C  
HETATM  215  H   AIB A  16       6.770   0.192  -0.559  1.00  0.00           H  
HETATM  216 HB11 AIB A  16       6.952   1.338  -2.784  1.00  0.00           H  
HETATM  217 HB12 AIB A  16       6.231  -0.292  -2.894  1.00  0.00           H  
HETATM  218 HB13 AIB A  16       7.485   0.204  -4.057  1.00  0.00           H  
HETATM  219 HB21 AIB A  16       8.359  -1.900  -3.483  1.00  0.00           H  
HETATM  220 HB22 AIB A  16       8.368  -2.381  -1.765  1.00  0.00           H  
HETATM  221 HB23 AIB A  16       9.826  -1.645  -2.491  1.00  0.00           H  
HETATM  222  N   AIB A  17       9.115   2.001  -1.613  1.00  0.00           N  
HETATM  223  CA  AIB A  17      10.146   3.032  -1.497  1.00  0.00           C  
HETATM  224  C   AIB A  17      11.416   2.469  -0.857  1.00  0.00           C  
HETATM  225  O   AIB A  17      12.501   3.026  -1.026  1.00  0.00           O  
HETATM  226  CB1 AIB A  17       9.609   4.093  -0.533  1.00  0.00           C  
HETATM  227  CB2 AIB A  17      10.457   3.648  -2.863  1.00  0.00           C  
HETATM  228  H   AIB A  17       8.195   2.194  -1.268  1.00  0.00           H  
HETATM  229 HB11 AIB A  17       9.970   5.087  -0.841  1.00  0.00           H  
HETATM  230 HB12 AIB A  17       9.958   3.898   0.491  1.00  0.00           H  
HETATM  231 HB13 AIB A  17       8.510   4.109  -0.521  1.00  0.00           H  
HETATM  232 HB21 AIB A  17      10.681   4.722  -2.793  1.00  0.00           H  
HETATM  233 HB22 AIB A  17       9.589   3.521  -3.530  1.00  0.00           H  
HETATM  234 HB23 AIB A  17      11.321   3.135  -3.314  1.00  0.00           H  
ATOM    235  N   GLN A  18      11.243   1.365  -0.147  1.00  0.00           N  
ATOM    236  CA  GLN A  18      12.364   0.710   0.505  1.00  0.00           C  
ATOM    237  C   GLN A  18      13.212  -0.040  -0.524  1.00  0.00           C  
ATOM    238  O   GLN A  18      14.435   0.091  -0.540  1.00  0.00           O  
ATOM    239  CB  GLN A  18      11.882  -0.232   1.610  1.00  0.00           C  
ATOM    240  CG  GLN A  18      11.118   0.535   2.691  1.00  0.00           C  
ATOM    241  CD  GLN A  18      12.061   1.427   3.501  1.00  0.00           C  
ATOM    242  OE1 GLN A  18      12.835   0.968   4.325  1.00  0.00           O  
ATOM    243  NE2 GLN A  18      11.953   2.723   3.222  1.00  0.00           N  
ATOM    244  H   GLN A  18      10.358   0.919  -0.014  1.00  0.00           H  
ATOM    245  HA  GLN A  18      12.949   1.514   0.952  1.00  0.00           H  
ATOM    246  HB2 GLN A  18      11.240  -1.002   1.182  1.00  0.00           H  
ATOM    247  HB3 GLN A  18      12.736  -0.742   2.057  1.00  0.00           H  
ATOM    248  HG2 GLN A  18      10.342   1.146   2.228  1.00  0.00           H  
ATOM    249  HG3 GLN A  18      10.616  -0.168   3.355  1.00  0.00           H  
ATOM    250 HE21 GLN A  18      11.297   3.033   2.535  1.00  0.00           H  
ATOM    251 HE22 GLN A  18      12.528   3.386   3.701  1.00  0.00           H  
HETATM  252  N   TPL A  19      12.581  -0.848  -1.410  1.00  0.00           N  
HETATM  253  CA  TPL A  19      13.336  -1.651  -2.375  1.00  0.00           C  
HETATM  254  CB1 TPL A  19      12.479  -2.881  -2.783  1.00  0.00           C  
HETATM  255  CG  TPL A  19      11.616  -3.300  -1.628  1.00  0.00           C  
HETATM  256  CD1 TPL A  19      10.348  -3.743  -1.648  1.00  0.00           C  
HETATM  257  CD2 TPL A  19      12.059  -3.276  -0.188  1.00  0.00           C  
HETATM  258  CE3 TPL A  19      13.234  -2.927   0.474  1.00  0.00           C  
HETATM  259  CE2 TPL A  19      10.933  -3.723   0.474  1.00  0.00           C  
HETATM  260  NE1 TPL A  19       9.960  -3.986  -0.421  1.00  0.00           N  
HETATM  261  CZ3 TPL A  19      13.222  -3.043   1.870  1.00  0.00           C  
HETATM  262  CZ2 TPL A  19      10.910  -3.846   1.863  1.00  0.00           C  
HETATM  263  CH2 TPL A  19      12.082  -3.498   2.552  1.00  0.00           C  
HETATM  264  C   TPL A  19      13.705  -0.830  -3.639  1.00  0.00           C  
HETATM  265  O   TPL A  19      14.912  -0.092  -3.380  1.00  0.00           O  
HETATM  266  H   TPL A  19      11.588  -0.964  -1.408  1.00  0.00           H  
HETATM  267  HA  TPL A  19      14.295  -1.970  -1.933  1.00  0.00           H  
HETATM  268  HB1 TPL A  19      13.106  -3.749  -3.033  1.00  0.00           H  
HETATM  269  HB2 TPL A  19      11.870  -2.633  -3.667  1.00  0.00           H  
HETATM  270  HD1 TPL A  19       9.746  -3.872  -2.547  1.00  0.00           H  
HETATM  271  HE3 TPL A  19      14.109  -2.585  -0.067  1.00  0.00           H  
HETATM  272  HE1 TPL A  19       9.021  -4.329  -0.168  1.00  0.00           H  
HETATM  273  HZ3 TPL A  19      14.112  -2.779   2.432  1.00  0.00           H  
HETATM  274  HZ2 TPL A  19      10.026  -4.196   2.384  1.00  0.00           H  
HETATM  275  HH2 TPL A  19      12.106  -3.581   3.633  1.00  0.00           H  
HETATM  276  HC1 TPL A  19      12.885  -0.130  -3.871  1.00  0.00           H  
HETATM  277  HC2 TPL A  19      13.847  -1.511  -4.496  1.00  0.00           H  
HETATM  278  HO  TPL A  19      15.167  -0.100  -2.463  1.00  0.00           H  
TER     279      TPL A  19                                                      
CONECT    1    2    3    7                                                      
CONECT    2    1                                                                
CONECT    3    1    4    5    6                                                 
CONECT    4    3                                                                
CONECT    5    3                                                                
CONECT    6    3                                                                
CONECT    7    1                                                                
CONECT    9   27                                                                
CONECT   27    9   28   33                                                      
CONECT   28   27   29   31   32                                                 
CONECT   29   28   30   40                                                      
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   40   29                                                                
CONECT   42   51                                                                
CONECT   51   42   52   57                                                      
CONECT   52   51   53   55   56                                                 
CONECT   53   52   54   64                                                      
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   53   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   80                                                      
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   80   69                                                                
CONECT  118  123                                                                
CONECT  123  118  124  129                                                      
CONECT  124  123  125  127  128                                                 
CONECT  125  124  126  136                                                      
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  125  137  142                                                      
CONECT  137  136  138  140  141                                                 
CONECT  138  137  139  149                                                      
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  149  138                                                                
CONECT  161  169                                                                
CONECT  169  161  170  175                                                      
CONECT  170  169  171  173  174                                                 
CONECT  171  170  172  182                                                      
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  182  171                                                                
CONECT  184  196                                                                
CONECT  196  184  197  202                                                      
CONECT  197  196  198  200  201                                                 
CONECT  198  197  199  209                                                      
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  198  210  215                                                      
CONECT  210  209  211  213  214                                                 
CONECT  211  210  212  222                                                      
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  211  223  228                                                      
CONECT  223  222  224  226  227                                                 
CONECT  224  223  225  235                                                      
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  235  224                                                                
CONECT  237  252                                                                
CONECT  252  237  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      121    0   11    1    0    0    0    6  136    1  165    2          
END