HEADER    VENOM                                   06-OCT-97   1AWY              
TITLE     NMR STRUCTURE OF CALCIUM BOUND CONFORMER OF CONANTOKIN G,             
TITLE    2 MINIMIZED AVERAGE STRUCTURE                                          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CONANTOXIN G;                                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: CONUS GEOGRAPHUS;                               
SOURCE   3 ORGANISM_COMMON: GEOGRAPHY CONE;                                     
SOURCE   4 ORGANISM_TAXID: 6491                                                 
KEYWDS    GAMMA-CARBOXYGLUTAMIC ACID, CONANTOKIN G, CONOTOXIN,                  
KEYWDS   2 CALCIUM BOUND, VENOM                                                 
EXPDTA    SOLUTION NMR                                                          
AUTHOR    A.C.RIGBY,J.D.BALEJA,L.LEPING,L.G.PEDERSEN,B.C.FURIE,B.FURIE          
REVDAT   2   24-FEB-09 1AWY    1       VERSN                                    
REVDAT   1   08-APR-98 1AWY    0                                                
JRNL        AUTH   A.C.RIGBY,J.D.BALEJA,L.LI,L.G.PEDERSEN,B.C.FURIE,            
JRNL        AUTH 2 B.FURIE                                                      
JRNL        TITL   ROLE OF GAMMA-CARBOXYGLUTAMIC ACID IN THE                    
JRNL        TITL 2 CALCIUM-INDUCED STRUCTURAL TRANSITION OF                     
JRNL        TITL 3 CONANTOKIN G, A CONOTOXIN FROM THE MARINE SNAIL              
JRNL        TITL 4 CONUS GEOGRAPHUS.                                            
JRNL        REF    BIOCHEMISTRY                  V.  36 15677 1997              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   9398296                                                      
JRNL        DOI    10.1021/BI9718550                                            
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : DGII                                                 
REMARK   3   AUTHORS     : HAVEL                                                
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1AWY COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 5.60                               
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : NULL                               
REMARK 210  SAMPLE CONTENTS                : NULL                               
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : TOCSY, NOESY                       
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AMX                                
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : INSIGHT II II                      
REMARK 210   METHOD USED                   : DG                                 
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 25                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : LOWEST ENERGY                      
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL                
REMARK 210                                                                      
REMARK 210 REMARK: NULL                                                         
REMARK 215                                                                      
REMARK 215 NMR STUDY                                                            
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION           
REMARK 215 NMR DATA.  PROTEIN DATA BANK CONVENTIONS REQUIRE THAT                
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON              
REMARK 215 THESE RECORDS ARE MEANINGLESS.                                       
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    GLU A   2   CD    GLU A   2   OE1     0.109                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    ARG A  13   NE  -  CZ  -  NH1 ANGL. DEV. =   4.1 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    SER A  16      172.19    -51.04                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: CA1                                                 
REMARK 800 EVIDENCE_CODE: UNKNOWN                                               
REMARK 800 SITE_DESCRIPTION: CALCIUM BINDING SITE.                              
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 A 18                  
DBREF  1AWY A    1    17  UNP    P07231   CXKG_CONGE      81     97             
SEQADV 1AWY CGU A    3  UNP  P07231    GLU    83 MODIFIED RESIDUE               
SEQADV 1AWY CGU A    4  UNP  P07231    GLU    84 MODIFIED RESIDUE               
SEQADV 1AWY CGU A    7  UNP  P07231    GLU    87 MODIFIED RESIDUE               
SEQADV 1AWY CGU A   10  UNP  P07231    GLU    90 MODIFIED RESIDUE               
SEQADV 1AWY CGU A   14  UNP  P07231    GLU    94 MODIFIED RESIDUE               
SEQRES   1 A   18  GLY GLU CGU CGU LEU GLN CGU ASN GLN CGU LEU ILE ARG          
SEQRES   2 A   18  CGU LYS SER ASN NH2                                          
MODRES 1AWY CGU A    3  GLU  GAMMA-CARBOXY-GLUTAMIC ACID                        
MODRES 1AWY CGU A    4  GLU  GAMMA-CARBOXY-GLUTAMIC ACID                        
MODRES 1AWY CGU A    7  GLU  GAMMA-CARBOXY-GLUTAMIC ACID                        
MODRES 1AWY CGU A   10  GLU  GAMMA-CARBOXY-GLUTAMIC ACID                        
MODRES 1AWY CGU A   14  GLU  GAMMA-CARBOXY-GLUTAMIC ACID                        
HET    CGU  A   3      17                                                       
HET    CGU  A   4      17                                                       
HET    CGU  A   7      17                                                       
HET    CGU  A  10      17                                                       
HET    CGU  A  14      17                                                       
HET    NH2  A  18       3                                                       
HETNAM     CGU GAMMA-CARBOXY-GLUTAMIC ACID                                      
HETNAM     NH2 AMINO GROUP                                                      
FORMUL   1  CGU    5(C6 H9 N O6)                                                
FORMUL   1  NH2    H2 N                                                         
HELIX    1   1 GLN A    9  ARG A   13  5                                   5    
LINK         N   CGU A   3                 C   GLU A   2     1555   1555  1.33  
LINK         C   CGU A   3                 N   CGU A   4     1555   1555  1.33  
LINK         C   CGU A   4                 N   LEU A   5     1555   1555  1.33  
LINK         N   CGU A   7                 C   GLN A   6     1555   1555  1.33  
LINK         C   CGU A   7                 N   ASN A   8     1555   1555  1.33  
LINK         N   CGU A  10                 C   GLN A   9     1555   1555  1.34  
LINK         C   CGU A  10                 N   LEU A  11     1555   1555  1.33  
LINK         N   CGU A  14                 C   ARG A  13     1555   1555  1.33  
LINK         C   CGU A  14                 N   LYS A  15     1555   1555  1.33  
LINK         N   NH2 A  18                 C   ASN A  17     1555   1555  1.33  
SITE     1 CA1  4 CGU A   3  CGU A   4  CGU A   7  CGU A  10                    
SITE     1 AC1  1 ASN A  17                                                     
CRYST1    1.000    1.000    1.000  90.00  90.00  90.00 P 1           1          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      1.000000  0.000000  0.000000        0.00000                         
SCALE2      0.000000  1.000000  0.000000        0.00000                         
SCALE3      0.000000  0.000000  1.000000        0.00000                         
ATOM      1  N   GLY A   1      10.244   2.671  11.641  1.00  0.00           N  
ATOM      2  CA  GLY A   1      10.324   1.218  11.518  1.00  0.00           C  
ATOM      3  C   GLY A   1      10.192   0.788  10.077  1.00  0.00           C  
ATOM      4  O   GLY A   1      11.114   0.916   9.266  1.00  0.00           O  
ATOM      5  H1  GLY A   1      10.645   3.110  10.801  1.00  0.00           H  
ATOM      6  H2  GLY A   1       9.258   2.954  11.739  1.00  0.00           H  
ATOM      7  H3  GLY A   1      10.771   2.975  12.473  1.00  0.00           H  
ATOM      8  HA2 GLY A   1      11.288   0.854  11.919  1.00  0.00           H  
ATOM      9  HA3 GLY A   1       9.526   0.739  12.115  1.00  0.00           H  
ATOM     10  N   GLU A   2       9.020   0.259   9.731  1.00  0.00           N  
ATOM     11  CA  GLU A   2       8.815  -0.328   8.410  1.00  0.00           C  
ATOM     12  C   GLU A   2       7.508   0.131   7.807  1.00  0.00           C  
ATOM     13  O   GLU A   2       6.646  -0.667   7.425  1.00  0.00           O  
ATOM     14  CB  GLU A   2       8.848  -1.876   8.553  1.00  0.00           C  
ATOM     15  CG  GLU A   2      10.224  -2.595   8.729  1.00  0.00           C  
ATOM     16  CD  GLU A   2      10.467  -3.889   7.933  1.00  0.00           C  
ATOM     17  OE1 GLU A   2       9.321  -4.507   7.538  1.00  0.00           O  
ATOM     18  OE2 GLU A   2      11.589  -4.312   7.686  1.00  0.00           O  
ATOM     19  H   GLU A   2       8.256   0.284  10.453  1.00  0.00           H  
ATOM     20  HA  GLU A   2       9.629   0.022   7.743  1.00  0.00           H  
ATOM     21  HB2 GLU A   2       8.172  -2.153   9.403  1.00  0.00           H  
ATOM     22  HB3 GLU A   2       8.331  -2.334   7.675  1.00  0.00           H  
ATOM     23  HG2 GLU A   2      11.044  -1.905   8.467  1.00  0.00           H  
ATOM     24  HG3 GLU A   2      10.396  -2.840   9.791  1.00  0.00           H  
HETATM   25  N   CGU A   3       7.357   1.446   7.679  1.00  0.00           N  
HETATM   26  CA  CGU A   3       6.099   2.025   7.210  1.00  0.00           C  
HETATM   27  C   CGU A   3       6.074   2.141   5.703  1.00  0.00           C  
HETATM   28  O   CGU A   3       5.009   2.216   5.079  1.00  0.00           O  
HETATM   29  CB  CGU A   3       5.891   3.415   7.881  1.00  0.00           C  
HETATM   30  CG  CGU A   3       6.099   4.673   6.980  1.00  0.00           C  
HETATM   31  CD1 CGU A   3       7.505   5.226   6.825  1.00  0.00           C  
HETATM   32  CD2 CGU A   3       5.226   5.849   7.455  1.00  0.00           C  
HETATM   33 OE11 CGU A   3       8.327   4.499   6.229  1.00  0.00           O  
HETATM   34 OE12 CGU A   3       7.802   6.352   7.268  1.00  0.00           O  
HETATM   35 OE21 CGU A   3       5.188   7.001   6.733  1.00  0.00           O  
HETATM   36 OE22 CGU A   3       4.493   5.734   8.594  1.00  0.00           O  
HETATM   37  H   CGU A   3       8.181   2.050   7.927  1.00  0.00           H  
HETATM   38  HA  CGU A   3       5.270   1.359   7.508  1.00  0.00           H  
HETATM   39  HB2 CGU A   3       4.870   3.468   8.314  1.00  0.00           H  
HETATM   40  HB3 CGU A   3       6.560   3.503   8.765  1.00  0.00           H  
HETATM   41  HG  CGU A   3       5.836   4.465   5.943  1.00  0.00           H  
HETATM   42  N   CGU A   4       7.254   2.204   5.095  1.00  0.00           N  
HETATM   43  CA  CGU A   4       7.368   2.198   3.638  1.00  0.00           C  
HETATM   44  C   CGU A   4       6.490   1.141   3.011  1.00  0.00           C  
HETATM   45  O   CGU A   4       5.582   1.424   2.222  1.00  0.00           O  
HETATM   46  CB  CGU A   4       8.853   1.975   3.229  1.00  0.00           C  
HETATM   47  CG  CGU A   4       9.824   3.161   3.535  1.00  0.00           C  
HETATM   48  CD1 CGU A   4      10.112   4.160   2.429  1.00  0.00           C  
HETATM   49  CD2 CGU A   4      11.191   2.650   4.022  1.00  0.00           C  
HETATM   50 OE11 CGU A   4      10.700   5.209   2.764  1.00  0.00           O  
HETATM   51 OE12 CGU A   4       9.780   3.924   1.251  1.00  0.00           O  
HETATM   52 OE21 CGU A   4      11.534   1.346   3.840  1.00  0.00           O  
HETATM   53 OE22 CGU A   4      12.058   3.500   4.635  1.00  0.00           O  
HETATM   54  H   CGU A   4       8.102   2.271   5.715  1.00  0.00           H  
HETATM   55  HA  CGU A   4       7.035   3.181   3.257  1.00  0.00           H  
HETATM   56  HB2 CGU A   4       8.917   1.742   2.149  1.00  0.00           H  
HETATM   57  HB3 CGU A   4       9.243   1.064   3.730  1.00  0.00           H  
HETATM   58  HG  CGU A   4       9.419   3.813   4.309  1.00  0.00           H  
ATOM     59  N   LEU A   5       6.746  -0.116   3.365  1.00  0.00           N  
ATOM     60  CA  LEU A   5       6.083  -1.236   2.701  1.00  0.00           C  
ATOM     61  C   LEU A   5       4.659  -1.395   3.182  1.00  0.00           C  
ATOM     62  O   LEU A   5       3.770  -1.839   2.449  1.00  0.00           O  
ATOM     63  CB  LEU A   5       6.886  -2.552   2.909  1.00  0.00           C  
ATOM     64  CG  LEU A   5       8.400  -2.553   2.571  1.00  0.00           C  
ATOM     65  CD1 LEU A   5       8.909  -3.995   2.432  1.00  0.00           C  
ATOM     66  CD2 LEU A   5       8.726  -1.765   1.291  1.00  0.00           C  
ATOM     67  H   LEU A   5       7.441  -0.259   4.139  1.00  0.00           H  
ATOM     68  HA  LEU A   5       6.019  -1.010   1.621  1.00  0.00           H  
ATOM     69  HB2 LEU A   5       6.768  -2.877   3.963  1.00  0.00           H  
ATOM     70  HB3 LEU A   5       6.398  -3.354   2.317  1.00  0.00           H  
ATOM     71  HG  LEU A   5       8.945  -2.081   3.416  1.00  0.00           H  
ATOM     72 HD11 LEU A   5       8.731  -4.584   3.352  1.00  0.00           H  
ATOM     73 HD12 LEU A   5       8.419  -4.535   1.600  1.00  0.00           H  
ATOM     74 HD13 LEU A   5       9.999  -4.027   2.245  1.00  0.00           H  
ATOM     75 HD21 LEU A   5       8.158  -2.133   0.416  1.00  0.00           H  
ATOM     76 HD22 LEU A   5       8.486  -0.691   1.410  1.00  0.00           H  
ATOM     77 HD23 LEU A   5       9.801  -1.812   1.038  1.00  0.00           H  
ATOM     78  N   GLN A   6       4.433  -1.067   4.451  1.00  0.00           N  
ATOM     79  CA  GLN A   6       3.076  -1.014   4.989  1.00  0.00           C  
ATOM     80  C   GLN A   6       2.155  -0.250   4.068  1.00  0.00           C  
ATOM     81  O   GLN A   6       0.975  -0.575   3.903  1.00  0.00           O  
ATOM     82  CB  GLN A   6       3.122  -0.358   6.386  1.00  0.00           C  
ATOM     83  CG  GLN A   6       3.683  -1.243   7.549  1.00  0.00           C  
ATOM     84  CD  GLN A   6       2.735  -2.204   8.278  1.00  0.00           C  
ATOM     85  OE1 GLN A   6       1.700  -2.586   7.754  1.00  0.00           O  
ATOM     86  NE2 GLN A   6       3.018  -2.608   9.490  1.00  0.00           N  
ATOM     87  H   GLN A   6       5.274  -0.850   5.042  1.00  0.00           H  
ATOM     88  HA  GLN A   6       2.687  -2.046   5.071  1.00  0.00           H  
ATOM     89  HB2 GLN A   6       3.725   0.570   6.325  1.00  0.00           H  
ATOM     90  HB3 GLN A   6       2.098  -0.022   6.653  1.00  0.00           H  
ATOM     91  HG2 GLN A   6       4.500  -1.890   7.179  1.00  0.00           H  
ATOM     92  HG3 GLN A   6       4.162  -0.606   8.315  1.00  0.00           H  
ATOM     93 HE21 GLN A   6       3.891  -2.243   9.874  1.00  0.00           H  
ATOM     94 HE22 GLN A   6       2.349  -3.266   9.894  1.00  0.00           H  
HETATM   95  N   CGU A   7       2.699   0.777   3.421  1.00  0.00           N  
HETATM   96  CA  CGU A   7       1.881   1.699   2.638  1.00  0.00           C  
HETATM   97  C   CGU A   7       1.719   1.234   1.210  1.00  0.00           C  
HETATM   98  O   CGU A   7       0.687   1.472   0.566  1.00  0.00           O  
HETATM   99  CB  CGU A   7       2.522   3.118   2.670  1.00  0.00           C  
HETATM  100  CG  CGU A   7       2.367   3.905   4.012  1.00  0.00           C  
HETATM  101  CD1 CGU A   7       1.028   3.858   4.725  1.00  0.00           C  
HETATM  102  CD2 CGU A   7       2.703   5.395   3.825  1.00  0.00           C  
HETATM  103 OE11 CGU A   7       0.013   3.987   4.011  1.00  0.00           O  
HETATM  104 OE12 CGU A   7       0.965   3.689   5.958  1.00  0.00           O  
HETATM  105 OE21 CGU A   7       1.710   6.325   3.852  1.00  0.00           O  
HETATM  106 OE22 CGU A   7       3.992   5.782   3.632  1.00  0.00           O  
HETATM  107  H   CGU A   7       3.741   0.893   3.502  1.00  0.00           H  
HETATM  108  HA  CGU A   7       0.874   1.747   3.092  1.00  0.00           H  
HETATM  109  HB2 CGU A   7       2.102   3.738   1.855  1.00  0.00           H  
HETATM  110  HB3 CGU A   7       3.603   3.044   2.429  1.00  0.00           H  
HETATM  111  HG  CGU A   7       3.032   3.509   4.780  1.00  0.00           H  
ATOM    112  N   ASN A   8       2.720   0.525   0.696  1.00  0.00           N  
ATOM    113  CA  ASN A   8       2.745   0.195  -0.730  1.00  0.00           C  
ATOM    114  C   ASN A   8       1.641  -0.771  -1.088  1.00  0.00           C  
ATOM    115  O   ASN A   8       1.028  -0.702  -2.157  1.00  0.00           O  
ATOM    116  CB  ASN A   8       4.131  -0.406  -1.116  1.00  0.00           C  
ATOM    117  CG  ASN A   8       5.072   0.480  -1.939  1.00  0.00           C  
ATOM    118  OD1 ASN A   8       5.787   0.028  -2.821  1.00  0.00           O  
ATOM    119  ND2 ASN A   8       5.112   1.761  -1.688  1.00  0.00           N  
ATOM    120  H   ASN A   8       3.476   0.220   1.355  1.00  0.00           H  
ATOM    121  HA  ASN A   8       2.583   1.132  -1.295  1.00  0.00           H  
ATOM    122  HB2 ASN A   8       4.665  -0.731  -0.205  1.00  0.00           H  
ATOM    123  HB3 ASN A   8       3.984  -1.339  -1.695  1.00  0.00           H  
ATOM    124 HD21 ASN A   8       4.451   2.120  -1.000  1.00  0.00           H  
ATOM    125 HD22 ASN A   8       5.708   2.271  -2.346  1.00  0.00           H  
ATOM    126  N   GLN A   9       1.406  -1.740  -0.206  1.00  0.00           N  
ATOM    127  CA  GLN A   9       0.375  -2.750  -0.443  1.00  0.00           C  
ATOM    128  C   GLN A   9      -1.010  -2.151  -0.362  1.00  0.00           C  
ATOM    129  O   GLN A   9      -1.952  -2.598  -1.024  1.00  0.00           O  
ATOM    130  CB  GLN A   9       0.548  -3.886   0.588  1.00  0.00           C  
ATOM    131  CG  GLN A   9       0.132  -3.566   2.062  1.00  0.00           C  
ATOM    132  CD  GLN A   9      -0.687  -4.601   2.844  1.00  0.00           C  
ATOM    133  OE1 GLN A   9      -1.824  -4.356   3.214  1.00  0.00           O  
ATOM    134  NE2 GLN A   9      -0.176  -5.779   3.100  1.00  0.00           N  
ATOM    135  H   GLN A   9       2.001  -1.756   0.657  1.00  0.00           H  
ATOM    136  HA  GLN A   9       0.513  -3.149  -1.465  1.00  0.00           H  
ATOM    137  HB2 GLN A   9      -0.026  -4.770   0.246  1.00  0.00           H  
ATOM    138  HB3 GLN A   9       1.611  -4.211   0.579  1.00  0.00           H  
ATOM    139  HG2 GLN A   9       1.030  -3.398   2.686  1.00  0.00           H  
ATOM    140  HG3 GLN A   9      -0.416  -2.606   2.106  1.00  0.00           H  
ATOM    141 HE21 GLN A   9       0.752  -5.942   2.705  1.00  0.00           H  
ATOM    142 HE22 GLN A   9      -0.812  -6.433   3.561  1.00  0.00           H  
HETATM  143  N   CGU A  10      -1.144  -1.088   0.436  1.00  0.00           N  
HETATM  144  CA  CGU A  10      -2.397  -0.336   0.471  1.00  0.00           C  
HETATM  145  C   CGU A  10      -2.602   0.432  -0.814  1.00  0.00           C  
HETATM  146  O   CGU A  10      -3.722   0.822  -1.167  1.00  0.00           O  
HETATM  147  CB  CGU A  10      -2.432   0.638   1.685  1.00  0.00           C  
HETATM  148  CG  CGU A  10      -3.133   2.016   1.409  1.00  0.00           C  
HETATM  149  CD1 CGU A  10      -2.928   3.141   2.406  1.00  0.00           C  
HETATM  150  CD2 CGU A  10      -4.655   1.852   1.255  1.00  0.00           C  
HETATM  151 OE11 CGU A  10      -2.846   4.295   1.937  1.00  0.00           O  
HETATM  152 OE12 CGU A  10      -2.867   2.909   3.630  1.00  0.00           O  
HETATM  153 OE21 CGU A  10      -5.308   0.883   1.951  1.00  0.00           O  
HETATM  154 OE22 CGU A  10      -5.346   2.678   0.424  1.00  0.00           O  
HETATM  155  H   CGU A  10      -0.307  -0.831   1.013  1.00  0.00           H  
HETATM  156  HA  CGU A  10      -3.233  -1.055   0.571  1.00  0.00           H  
HETATM  157  HB2 CGU A  10      -1.424   0.855   2.086  1.00  0.00           H  
HETATM  158  HB3 CGU A  10      -2.961   0.150   2.532  1.00  0.00           H  
HETATM  159  HG  CGU A  10      -2.747   2.465   0.494  1.00  0.00           H  
ATOM    160  N   LEU A  11      -1.510   0.706  -1.520  1.00  0.00           N  
ATOM    161  CA  LEU A  11      -1.606   1.306  -2.852  1.00  0.00           C  
ATOM    162  C   LEU A  11      -2.077   0.315  -3.894  1.00  0.00           C  
ATOM    163  O   LEU A  11      -2.704   0.679  -4.893  1.00  0.00           O  
ATOM    164  CB  LEU A  11      -0.240   1.927  -3.262  1.00  0.00           C  
ATOM    165  CG  LEU A  11      -0.210   2.848  -4.514  1.00  0.00           C  
ATOM    166  CD1 LEU A  11      -0.878   4.210  -4.262  1.00  0.00           C  
ATOM    167  CD2 LEU A  11       1.234   3.058  -4.988  1.00  0.00           C  
ATOM    168  H   LEU A  11      -0.586   0.493  -1.074  1.00  0.00           H  
ATOM    169  HA  LEU A  11      -2.387   2.086  -2.813  1.00  0.00           H  
ATOM    170  HB2 LEU A  11       0.157   2.501  -2.402  1.00  0.00           H  
ATOM    171  HB3 LEU A  11       0.491   1.108  -3.422  1.00  0.00           H  
ATOM    172  HG  LEU A  11      -0.766   2.333  -5.325  1.00  0.00           H  
ATOM    173 HD11 LEU A  11      -0.653   4.585  -3.246  1.00  0.00           H  
ATOM    174 HD12 LEU A  11      -0.515   4.985  -4.961  1.00  0.00           H  
ATOM    175 HD13 LEU A  11      -1.979   4.161  -4.358  1.00  0.00           H  
ATOM    176 HD21 LEU A  11       1.949   3.120  -4.145  1.00  0.00           H  
ATOM    177 HD22 LEU A  11       1.573   2.233  -5.642  1.00  0.00           H  
ATOM    178 HD23 LEU A  11       1.343   3.990  -5.576  1.00  0.00           H  
ATOM    179  N   ILE A  12      -1.814  -0.964  -3.645  1.00  0.00           N  
ATOM    180  CA  ILE A  12      -2.366  -2.024  -4.486  1.00  0.00           C  
ATOM    181  C   ILE A  12      -3.850  -2.180  -4.249  1.00  0.00           C  
ATOM    182  O   ILE A  12      -4.617  -2.587  -5.127  1.00  0.00           O  
ATOM    183  CB  ILE A  12      -1.585  -3.386  -4.282  1.00  0.00           C  
ATOM    184  CG1 ILE A  12      -0.036  -3.272  -4.462  1.00  0.00           C  
ATOM    185  CG2 ILE A  12      -2.101  -4.529  -5.209  1.00  0.00           C  
ATOM    186  CD1 ILE A  12       0.741  -4.601  -4.523  1.00  0.00           C  
ATOM    187  H   ILE A  12      -1.205  -1.164  -2.812  1.00  0.00           H  
ATOM    188  HA  ILE A  12      -2.244  -1.710  -5.539  1.00  0.00           H  
ATOM    189  HB  ILE A  12      -1.763  -3.701  -3.232  1.00  0.00           H  
ATOM    190 HG12 ILE A  12       0.195  -2.647  -5.349  1.00  0.00           H  
ATOM    191 HG13 ILE A  12       0.390  -2.706  -3.612  1.00  0.00           H  
ATOM    192 HG21 ILE A  12      -3.204  -4.597  -5.219  1.00  0.00           H  
ATOM    193 HG22 ILE A  12      -1.827  -4.386  -6.270  1.00  0.00           H  
ATOM    194 HG23 ILE A  12      -1.719  -5.520  -4.902  1.00  0.00           H  
ATOM    195 HD11 ILE A  12       0.245  -5.354  -5.162  1.00  0.00           H  
ATOM    196 HD12 ILE A  12       1.754  -4.453  -4.941  1.00  0.00           H  
ATOM    197 HD13 ILE A  12       0.867  -5.050  -3.520  1.00  0.00           H  
ATOM    198  N   ARG A  13      -4.287  -1.816  -3.048  1.00  0.00           N  
ATOM    199  CA  ARG A  13      -5.712  -1.786  -2.717  1.00  0.00           C  
ATOM    200  C   ARG A  13      -6.429  -0.709  -3.494  1.00  0.00           C  
ATOM    201  O   ARG A  13      -7.587  -0.853  -3.896  1.00  0.00           O  
ATOM    202  CB  ARG A  13      -5.853  -1.567  -1.186  1.00  0.00           C  
ATOM    203  CG  ARG A  13      -6.030  -2.900  -0.393  1.00  0.00           C  
ATOM    204  CD  ARG A  13      -4.719  -3.667  -0.199  1.00  0.00           C  
ATOM    205  NE  ARG A  13      -5.040  -5.109  -0.034  1.00  0.00           N  
ATOM    206  CZ  ARG A  13      -5.523  -5.671   1.065  1.00  0.00           C  
ATOM    207  NH1 ARG A  13      -5.701  -5.047   2.192  1.00  0.00           N  
ATOM    208  NH2 ARG A  13      -5.834  -6.918   1.007  1.00  0.00           N  
ATOM    209  H   ARG A  13      -3.553  -1.546  -2.336  1.00  0.00           H  
ATOM    210  HA  ARG A  13      -6.161  -2.761  -2.985  1.00  0.00           H  
ATOM    211  HB2 ARG A  13      -4.943  -1.067  -0.800  1.00  0.00           H  
ATOM    212  HB3 ARG A  13      -6.676  -0.866  -0.947  1.00  0.00           H  
ATOM    213  HG2 ARG A  13      -6.471  -2.678   0.595  1.00  0.00           H  
ATOM    214  HG3 ARG A  13      -6.770  -3.545  -0.909  1.00  0.00           H  
ATOM    215  HD2 ARG A  13      -4.050  -3.520  -1.072  1.00  0.00           H  
ATOM    216  HD3 ARG A  13      -4.176  -3.290   0.692  1.00  0.00           H  
ATOM    217  HE  ARG A  13      -4.871  -5.723  -0.843  1.00  0.00           H  
ATOM    218 HH11 ARG A  13      -5.399  -4.073   2.162  1.00  0.00           H  
ATOM    219 HH12 ARG A  13      -6.107  -5.580   2.959  1.00  0.00           H  
ATOM    220 HH21 ARG A  13      -5.676  -7.308   0.076  1.00  0.00           H  
ATOM    221 HH22 ARG A  13      -6.187  -7.361   1.853  1.00  0.00           H  
HETATM  222  N   CGU A  14      -5.754   0.423  -3.677  1.00  0.00           N  
HETATM  223  CA  CGU A  14      -6.357   1.583  -4.330  1.00  0.00           C  
HETATM  224  C   CGU A  14      -6.449   1.386  -5.824  1.00  0.00           C  
HETATM  225  O   CGU A  14      -7.279   1.990  -6.512  1.00  0.00           O  
HETATM  226  CB  CGU A  14      -5.526   2.857  -3.998  1.00  0.00           C  
HETATM  227  CG  CGU A  14      -5.505   3.272  -2.491  1.00  0.00           C  
HETATM  228  CD1 CGU A  14      -6.814   3.682  -1.839  1.00  0.00           C  
HETATM  229  CD2 CGU A  14      -4.520   4.427  -2.240  1.00  0.00           C  
HETATM  230 OE11 CGU A  14      -7.118   4.891  -1.913  1.00  0.00           O  
HETATM  231 OE12 CGU A  14      -7.526   2.845  -1.253  1.00  0.00           O  
HETATM  232 OE21 CGU A  14      -3.591   4.324  -1.251  1.00  0.00           O  
HETATM  233 OE22 CGU A  14      -4.576   5.551  -3.003  1.00  0.00           O  
HETATM  234  H   CGU A  14      -4.764   0.445  -3.320  1.00  0.00           H  
HETATM  235  HA  CGU A  14      -7.383   1.711  -3.942  1.00  0.00           H  
HETATM  236  HB2 CGU A  14      -4.481   2.722  -4.336  1.00  0.00           H  
HETATM  237  HB3 CGU A  14      -5.898   3.714  -4.596  1.00  0.00           H  
HETATM  238  HG  CGU A  14      -5.204   2.438  -1.858  1.00  0.00           H  
ATOM    239  N   LYS A  15      -5.562   0.553  -6.364  1.00  0.00           N  
ATOM    240  CA  LYS A  15      -5.668   0.149  -7.766  1.00  0.00           C  
ATOM    241  C   LYS A  15      -7.071  -0.295  -8.118  1.00  0.00           C  
ATOM    242  O   LYS A  15      -7.474  -0.304  -9.285  1.00  0.00           O  
ATOM    243  CB  LYS A  15      -4.651  -0.988  -8.058  1.00  0.00           C  
ATOM    244  CG  LYS A  15      -3.165  -0.579  -7.914  1.00  0.00           C  
ATOM    245  CD  LYS A  15      -2.743   0.675  -8.683  1.00  0.00           C  
ATOM    246  CE  LYS A  15      -2.978   1.921  -7.819  1.00  0.00           C  
ATOM    247  NZ  LYS A  15      -2.515   3.114  -8.550  1.00  0.00           N  
ATOM    248  H   LYS A  15      -4.791   0.210  -5.741  1.00  0.00           H  
ATOM    249  HA  LYS A  15      -5.440   1.030  -8.393  1.00  0.00           H  
ATOM    250  HB2 LYS A  15      -4.866  -1.855  -7.395  1.00  0.00           H  
ATOM    251  HB3 LYS A  15      -4.818  -1.379  -9.085  1.00  0.00           H  
ATOM    252  HG2 LYS A  15      -2.910  -0.475  -6.841  1.00  0.00           H  
ATOM    253  HG3 LYS A  15      -2.511  -1.400  -8.286  1.00  0.00           H  
ATOM    254  HD2 LYS A  15      -1.666   0.600  -8.955  1.00  0.00           H  
ATOM    255  HD3 LYS A  15      -3.296   0.734  -9.641  1.00  0.00           H  
ATOM    256  HE2 LYS A  15      -4.053   2.018  -7.559  1.00  0.00           H  
ATOM    257  HE3 LYS A  15      -2.439   1.846  -6.852  1.00  0.00           H  
ATOM    258  HZ1 LYS A  15      -1.826   2.835  -9.262  1.00  0.00           H  
ATOM    259  HZ2 LYS A  15      -3.318   3.568  -9.009  1.00  0.00           H  
ATOM    260  HZ3 LYS A  15      -2.079   3.774  -7.891  1.00  0.00           H  
ATOM    261  N   SER A  16      -7.825  -0.716  -7.104  1.00  0.00           N  
ATOM    262  CA  SER A  16      -9.228  -1.070  -7.310  1.00  0.00           C  
ATOM    263  C   SER A  16      -9.970   0.029  -8.035  1.00  0.00           C  
ATOM    264  O   SER A  16      -9.469   1.140  -8.230  1.00  0.00           O  
ATOM    265  CB  SER A  16      -9.910  -1.400  -5.958  1.00  0.00           C  
ATOM    266  OG  SER A  16      -9.908  -0.245  -5.077  1.00  0.00           O  
ATOM    267  H   SER A  16      -7.355  -0.784  -6.167  1.00  0.00           H  
ATOM    268  HA  SER A  16      -9.244  -1.953  -7.988  1.00  0.00           H  
ATOM    269  HB2 SER A  16     -10.968  -1.702  -6.080  1.00  0.00           H  
ATOM    270  HB3 SER A  16      -9.428  -2.239  -5.420  1.00  0.00           H  
ATOM    271  HG  SER A  16     -10.453  -0.489  -4.324  1.00  0.00           H  
ATOM    272  N   ASN A  17     -11.212  -0.261  -8.414  1.00  0.00           N  
ATOM    273  CA  ASN A  17     -12.075   0.753  -9.013  1.00  0.00           C  
ATOM    274  C   ASN A  17     -12.946   1.407  -7.965  1.00  0.00           C  
ATOM    275  O   ASN A  17     -13.125   2.633  -7.954  1.00  0.00           O  
ATOM    276  CB  ASN A  17     -12.942   0.101 -10.129  1.00  0.00           C  
ATOM    277  CG  ASN A  17     -13.001  -1.430 -10.154  1.00  0.00           C  
ATOM    278  OD1 ASN A  17     -13.809  -2.063  -9.491  1.00  0.00           O  
ATOM    279  ND2 ASN A  17     -12.147  -2.080 -10.899  1.00  0.00           N  
ATOM    280  H   ASN A  17     -11.539  -1.248  -8.260  1.00  0.00           H  
ATOM    281  HA  ASN A  17     -11.438   1.545  -9.448  1.00  0.00           H  
ATOM    282  HB2 ASN A  17     -13.977   0.489 -10.090  1.00  0.00           H  
ATOM    283  HB3 ASN A  17     -12.567   0.421 -11.121  1.00  0.00           H  
ATOM    284 HD21 ASN A  17     -11.435  -1.530 -11.378  1.00  0.00           H  
ATOM    285 HD22 ASN A  17     -12.217  -3.094 -10.781  1.00  0.00           H  
HETATM  286  N   NH2 A  18     -13.449   0.589  -7.049  1.00  0.00           N  
HETATM  287  HN1 NH2 A  18     -14.433   0.707  -6.715  1.00  0.00           H  
HETATM  288  HN2 NH2 A  18     -13.056  -0.382  -7.003  1.00  0.00           H  
TER     289      NH2 A  18                                                      
CONECT   12   25                                                                
CONECT   25   12   26   37                                                      
CONECT   26   25   27   29   38                                                 
CONECT   27   26   28   42                                                      
CONECT   28   27                                                                
CONECT   29   26   30   39   40                                                 
CONECT   30   29   31   32   41                                                 
CONECT   31   30   33   34                                                      
CONECT   32   30   35   36                                                      
CONECT   33   31                                                                
CONECT   34   31                                                                
CONECT   35   32                                                                
CONECT   36   32                                                                
CONECT   37   25                                                                
CONECT   38   26                                                                
CONECT   39   29                                                                
CONECT   40   29                                                                
CONECT   41   30                                                                
CONECT   42   27   43   54                                                      
CONECT   43   42   44   46   55                                                 
CONECT   44   43   45   59                                                      
CONECT   45   44                                                                
CONECT   46   43   47   56   57                                                 
CONECT   47   46   48   49   58                                                 
CONECT   48   47   50   51                                                      
CONECT   49   47   52   53                                                      
CONECT   50   48                                                                
CONECT   51   48                                                                
CONECT   52   49                                                                
CONECT   53   49                                                                
CONECT   54   42                                                                
CONECT   55   43                                                                
CONECT   56   46                                                                
CONECT   57   46                                                                
CONECT   58   47                                                                
CONECT   59   44                                                                
CONECT   80   95                                                                
CONECT   95   80   96  107                                                      
CONECT   96   95   97   99  108                                                 
CONECT   97   96   98  112                                                      
CONECT   98   97                                                                
CONECT   99   96  100  109  110                                                 
CONECT  100   99  101  102  111                                                 
CONECT  101  100  103  104                                                      
CONECT  102  100  105  106                                                      
CONECT  103  101                                                                
CONECT  104  101                                                                
CONECT  105  102                                                                
CONECT  106  102                                                                
CONECT  107   95                                                                
CONECT  108   96                                                                
CONECT  109   99                                                                
CONECT  110   99                                                                
CONECT  111  100                                                                
CONECT  112   97                                                                
CONECT  128  143                                                                
CONECT  143  128  144  155                                                      
CONECT  144  143  145  147  156                                                 
CONECT  145  144  146  160                                                      
CONECT  146  145                                                                
CONECT  147  144  148  157  158                                                 
CONECT  148  147  149  150  159                                                 
CONECT  149  148  151  152                                                      
CONECT  150  148  153  154                                                      
CONECT  151  149                                                                
CONECT  152  149                                                                
CONECT  153  150                                                                
CONECT  154  150                                                                
CONECT  155  143                                                                
CONECT  156  144                                                                
CONECT  157  147                                                                
CONECT  158  147                                                                
CONECT  159  148                                                                
CONECT  160  145                                                                
CONECT  200  222                                                                
CONECT  222  200  223  234                                                      
CONECT  223  222  224  226  235                                                 
CONECT  224  223  225  239                                                      
CONECT  225  224                                                                
CONECT  226  223  227  236  237                                                 
CONECT  227  226  228  229  238                                                 
CONECT  228  227  230  231                                                      
CONECT  229  227  232  233                                                      
CONECT  230  228                                                                
CONECT  231  228                                                                
CONECT  232  229                                                                
CONECT  233  229                                                                
CONECT  234  222                                                                
CONECT  235  223                                                                
CONECT  236  226                                                                
CONECT  237  226                                                                
CONECT  238  227                                                                
CONECT  239  224                                                                
CONECT  274  286                                                                
CONECT  286  274  287  288                                                      
CONECT  287  286                                                                
CONECT  288  286                                                                
MASTER      108    0    6    1    0    0    2    6  288    1   97    2          
END