HEADER    GAMMA-CARBOXY GLUTAMIC ACID             18-DEC-98   1WCT              
TITLE     A NOVEL CONOTOXIN FROM CONUS TEXTILE WITH UNUSUAL POST-TRANSLATIONAL  
TITLE    2 MODIFICATIONS REDUCES PRESYNAPTIC CALCIUM INFLUX, NMR, 1 STRUCTURE,  
TITLE    3 GLYCOSYLATED PROTEIN                                                 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: OMEGAC-TXIX;                                               
COMPND   3 CHAIN: A;                                                            
COMPND   4 OTHER_DETAILS: GAMMA CARBOXYLATED, BROMINATED, GLYCOSYLATED,         
COMPND   5 HYDROXYLATED                                                         
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: CONUS TEXTILE;                                  
SOURCE   3 ORGANISM_COMMON: CLOTH-OF-GOLD CONE;                                 
SOURCE   4 ORGANISM_TAXID: 6494;                                                
SOURCE   5 SECRETION: VENOM;                                                    
SOURCE   6 CELLULAR_LOCATION: VENOM DUCT;                                       
SOURCE   7 OTHER_DETAILS: ISOLATED NATURAL PEPTIDE                              
KEYWDS    GAMMA-CARBOXY GLUTAMIC ACID, NOVEL OMEGA CONOTOXIN, CALCIUM CHANNEL   
KEYWDS   2 BLOCKER                                                              
EXPDTA    SOLUTION NMR                                                          
AUTHOR    A.C.RIGBY,B.HAMBE,E.CZERWIEC,J.D.BALEJA,B.C.FURIE,B.FURIE,J.STENFLO   
REVDAT   4   29-JUL-20 1WCT    1       COMPND REMARK SEQRES HET                 
REVDAT   4 2                   1       HETNAM HETSYN FORMUL LINK                
REVDAT   4 3                   1       ATOM                                     
REVDAT   3   29-NOV-17 1WCT    1       REMARK HELIX                             
REVDAT   2   24-FEB-09 1WCT    1       VERSN                                    
REVDAT   1   08-JUN-99 1WCT    0                                                
JRNL        AUTH   A.C.RIGBY,E.LUCAS-MEUNIER,D.E.KALUME,E.CZERWIEC,B.HAMBE,     
JRNL        AUTH 2 I.DAHLQVIST,P.FOSSIER,G.BAUX,P.ROEPSTORFF,J.D.BALEJA,        
JRNL        AUTH 3 B.C.FURIE,B.FURIE,J.STENFLO                                  
JRNL        TITL   A CONOTOXIN FROM CONUS TEXTILE WITH UNUSUAL                  
JRNL        TITL 2 POSTTRANSLATIONAL MODIFICATIONS REDUCES PRESYNAPTIC CA2+     
JRNL        TITL 3 INFLUX.                                                      
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V.  96  5758 1999              
JRNL        REFN                   ISSN 0027-8424                               
JRNL        PMID   10318957                                                     
JRNL        DOI    10.1073/PNAS.96.10.5758                                      
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 1WCT COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
REMARK 100 THE DEPOSITION ID IS D_1000177175.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 288                                
REMARK 210  PH                             : 5.63                               
REMARK 210  IONIC STRENGTH                 : 0.025                              
REMARK 210  PRESSURE                       : NULL                               
REMARK 210  SAMPLE CONTENTS                : D4-ACETATE                         
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : TOCSY; NOESY; DQFCOSY              
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                         
REMARK 210   METHOD USED                   : DGII                               
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 40                                 
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: LOWEST ENERGY.                                               
REMARK 215                                                                      
REMARK 215 NMR STUDY                                                            
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION           
REMARK 215 NMR DATA.  PROTEIN DATA BANK CONVENTIONS REQUIRE THAT                
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON              
REMARK 215 THESE RECORDS ARE MEANINGLESS.                                       
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    CYS A   2      -84.14     78.44                                   
REMARK 500    CYS A   8      -42.56   -139.32                                   
REMARK 500    THR A  10      168.16    166.56                                   
REMARK 500    ALA A  11      -81.28    -44.45                                   
REMARK 500    ALA A  12       76.17     36.18                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF  1WCT A    1    13  UNP    P81755   CXET_CONTE      51     63             
SEQRES   1 A   13  CGU CYS CYS CGU ASP GLY BTR CYS CYS THR ALA ALA HYP          
MODRES 1WCT CGU A    1  GLU  GAMMA-CARBOXY-GLUTAMIC ACID                        
MODRES 1WCT CGU A    4  GLU  GAMMA-CARBOXY-GLUTAMIC ACID                        
MODRES 1WCT BTR A    7  TRP  6-BROMO-TRYPTOPHAN                                 
MODRES 1WCT HYP A   13  PRO  4-HYDROXYPROLINE                                   
HET    CGU  A   1      18                                                       
HET    CGU  A   4      17                                                       
HET    BTR  A   7      24                                                       
HET    HYP  A  13      17                                                       
HET    NGA  B   1      27                                                       
HET    GAL  B   2      22                                                       
HETNAM     CGU GAMMA-CARBOXY-GLUTAMIC ACID                                      
HETNAM     BTR 6-BROMO-TRYPTOPHAN                                               
HETNAM     HYP 4-HYDROXYPROLINE                                                 
HETNAM     NGA 2-ACETAMIDO-2-DEOXY-BETA-D-GALACTOPYRANOSE                       
HETNAM     GAL BETA-D-GALACTOPYRANOSE                                           
HETSYN     HYP HYDROXYPROLINE                                                   
FORMUL   1  CGU    2(C6 H9 N O6)                                                
FORMUL   1  BTR    C11 H11 BR N2 O2                                             
FORMUL   1  HYP    C5 H9 N O3                                                   
FORMUL   2  NGA    C8 H15 N O6                                                  
FORMUL   2  GAL    C6 H12 O6                                                    
SSBOND   1 CYS A    2    CYS A    8                          1555   1555  2.04  
SSBOND   2 CYS A    3    CYS A    9                          1555   1555  2.04  
LINK         C   CGU A   1                 N   CYS A   2     1555   1555  1.35  
LINK         C   CYS A   3                 N   CGU A   4     1555   1555  1.35  
LINK         C   CGU A   4                 N   ASP A   5     1555   1555  1.35  
LINK         C   GLY A   6                 N   BTR A   7     1555   1555  1.35  
LINK         C   BTR A   7                 N   CYS A   8     1555   1555  1.35  
LINK         OG1 THR A  10                 C1  NGA B   1     1555   1555  1.47  
LINK         C   ALA A  12                 N   HYP A  13     1555   1555  1.37  
LINK         O3  NGA B   1                 C1  GAL B   2     1555   1555  1.44  
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  N   CGU A   1      10.043   1.029   4.171  1.00  0.00           N  
HETATM    2  CA  CGU A   1       9.549   1.956   3.117  1.00  0.00           C  
HETATM    3  C   CGU A   1       8.124   1.583   2.576  1.00  0.00           C  
HETATM    4  O   CGU A   1       7.779   0.402   2.454  1.00  0.00           O  
HETATM    5  CB  CGU A   1      10.653   2.058   2.024  1.00  0.00           C  
HETATM    6  CG  CGU A   1      12.019   2.704   2.434  1.00  0.00           C  
HETATM    7  CD1 CGU A   1      12.518   3.798   1.472  1.00  0.00           C  
HETATM    8  CD2 CGU A   1      13.163   1.690   2.659  1.00  0.00           C  
HETATM    9 OE11 CGU A   1      11.664   4.480   0.864  1.00  0.00           O  
HETATM   10 OE12 CGU A   1      13.746   3.983   1.316  1.00  0.00           O  
HETATM   11 OE21 CGU A   1      13.169   0.612   2.022  1.00  0.00           O  
HETATM   12 OE22 CGU A   1      14.061   1.976   3.484  1.00  0.00           O  
HETATM   13  H1  CGU A   1       9.822   1.233   5.151  1.00  0.00           H  
HETATM   14  H2  CGU A   1      10.613   0.223   3.894  1.00  0.00           H  
HETATM   15  HA  CGU A   1       9.478   2.945   3.609  1.00  0.00           H  
HETATM   16  HB2 CGU A   1      10.266   2.625   1.154  1.00  0.00           H  
HETATM   17  HB3 CGU A   1      10.850   1.045   1.620  1.00  0.00           H  
HETATM   18  HG  CGU A   1      11.860   3.246   3.384  1.00  0.00           H  
ATOM     19  N   CYS A   2       7.295   2.601   2.266  1.00  0.00           N  
ATOM     20  CA  CYS A   2       5.946   2.430   1.647  1.00  0.00           C  
ATOM     21  C   CYS A   2       4.851   1.992   2.682  1.00  0.00           C  
ATOM     22  O   CYS A   2       4.105   2.824   3.213  1.00  0.00           O  
ATOM     23  CB  CYS A   2       6.092   1.411   0.491  1.00  0.00           C  
ATOM     24  SG  CYS A   2       5.393   2.065  -1.066  1.00  0.00           S  
ATOM     25  H   CYS A   2       7.632   3.525   2.564  1.00  0.00           H  
ATOM     26  HA  CYS A   2       5.626   3.398   1.206  1.00  0.00           H  
ATOM     27  HB2 CYS A   2       7.162   1.182   0.310  1.00  0.00           H  
ATOM     28  HB3 CYS A   2       5.612   0.444   0.739  1.00  0.00           H  
ATOM     29  N   CYS A   3       4.745   0.677   2.961  1.00  0.00           N  
ATOM     30  CA  CYS A   3       3.735   0.115   3.910  1.00  0.00           C  
ATOM     31  C   CYS A   3       3.999   0.549   5.395  1.00  0.00           C  
ATOM     32  O   CYS A   3       3.098   0.543   6.240  1.00  0.00           O  
ATOM     33  CB  CYS A   3       3.755  -1.422   3.725  1.00  0.00           C  
ATOM     34  SG  CYS A   3       2.395  -1.972   2.637  1.00  0.00           S  
ATOM     35  H   CYS A   3       5.513   0.094   2.603  1.00  0.00           H  
ATOM     36  HA  CYS A   3       2.723   0.475   3.627  1.00  0.00           H  
ATOM     37  HB2 CYS A   3       4.709  -1.742   3.256  1.00  0.00           H  
ATOM     38  HB3 CYS A   3       3.707  -1.943   4.699  1.00  0.00           H  
HETATM   39  N   CGU A   4       5.263   0.893   5.719  1.00  0.00           N  
HETATM   40  CA  CGU A   4       5.632   1.636   6.962  1.00  0.00           C  
HETATM   41  C   CGU A   4       5.502   3.190   6.775  1.00  0.00           C  
HETATM   42  O   CGU A   4       5.244   3.936   7.726  1.00  0.00           O  
HETATM   43  CB  CGU A   4       7.055   1.182   7.417  1.00  0.00           C  
HETATM   44  CG  CGU A   4       7.183  -0.229   8.086  1.00  0.00           C  
HETATM   45  CD1 CGU A   4       8.129  -0.288   9.297  1.00  0.00           C  
HETATM   46  CD2 CGU A   4       7.560  -1.364   7.109  1.00  0.00           C  
HETATM   47 OE11 CGU A   4       8.997   0.597   9.463  1.00  0.00           O  
HETATM   48 OE12 CGU A   4       7.997  -1.245  10.093  1.00  0.00           O  
HETATM   49 OE21 CGU A   4       7.160  -1.291   5.925  1.00  0.00           O  
HETATM   50 OE22 CGU A   4       8.250  -2.328   7.515  1.00  0.00           O  
HETATM   51  H   CGU A   4       5.962   0.661   5.006  1.00  0.00           H  
HETATM   52  HA  CGU A   4       4.923   1.352   7.765  1.00  0.00           H  
HETATM   53  HB2 CGU A   4       7.742   1.203   6.546  1.00  0.00           H  
HETATM   54  HB3 CGU A   4       7.475   1.942   8.106  1.00  0.00           H  
HETATM   55  HG  CGU A   4       6.204  -0.478   8.529  1.00  0.00           H  
ATOM     56  N   ASP A   5       5.733   3.681   5.539  1.00  0.00           N  
ATOM     57  CA  ASP A   5       5.347   5.058   5.104  1.00  0.00           C  
ATOM     58  C   ASP A   5       3.797   5.299   5.131  1.00  0.00           C  
ATOM     59  O   ASP A   5       3.329   6.444   5.058  1.00  0.00           O  
ATOM     60  CB  ASP A   5       5.992   5.304   3.708  1.00  0.00           C  
ATOM     61  CG  ASP A   5       7.451   5.752   3.671  1.00  0.00           C  
ATOM     62  OD1 ASP A   5       8.367   5.108   4.167  1.00  0.00           O  
ATOM     63  OD2 ASP A   5       7.633   6.936   3.022  1.00  0.00           O  
ATOM     64  H   ASP A   5       6.164   3.013   4.892  1.00  0.00           H  
ATOM     65  HA  ASP A   5       5.801   5.773   5.825  1.00  0.00           H  
ATOM     66  HB2 ASP A   5       5.946   4.379   3.105  1.00  0.00           H  
ATOM     67  HB3 ASP A   5       5.392   6.043   3.146  1.00  0.00           H  
ATOM     68  HD2 ASP A   5       8.568   7.143   3.035  1.00  0.00           H  
ATOM     69  N   GLY A   6       2.993   4.228   5.289  1.00  0.00           N  
ATOM     70  CA  GLY A   6       1.533   4.327   5.589  1.00  0.00           C  
ATOM     71  C   GLY A   6       0.609   4.477   4.333  1.00  0.00           C  
ATOM     72  O   GLY A   6      -0.620   4.334   4.430  1.00  0.00           O  
ATOM     73  H   GLY A   6       3.486   3.332   5.366  1.00  0.00           H  
ATOM     74  HA2 GLY A   6       1.192   3.462   6.193  1.00  0.00           H  
ATOM     75  HA3 GLY A   6       1.372   5.208   6.237  1.00  0.00           H  
HETATM   76  N   BTR A   7       1.186   4.733   3.141  1.00  0.00           N  
HETATM   77  CA  BTR A   7       0.406   5.029   1.898  1.00  0.00           C  
HETATM   78  C   BTR A   7       0.723   4.013   0.746  1.00  0.00           C  
HETATM   79  O   BTR A   7       0.837   4.390  -0.428  1.00  0.00           O  
HETATM   80  CB  BTR A   7       0.687   6.476   1.384  1.00  0.00           C  
HETATM   81  CG  BTR A   7       2.094   7.025   1.660  1.00  0.00           C  
HETATM   82  CD1 BTR A   7       2.475   7.800   2.774  1.00  0.00           C  
HETATM   83  NE1 BTR A   7       3.826   8.184   2.703  1.00  0.00           N  
HETATM   84  CE2 BTR A   7       4.276   7.623   1.520  1.00  0.00           C  
HETATM   85  CD2 BTR A   7       3.231   6.918   0.875  1.00  0.00           C  
HETATM   86  CE3 BTR A   7       3.455   6.291  -0.378  1.00  0.00           C  
HETATM   87  CZ3 BTR A   7       4.737   6.343  -0.926  1.00  0.00           C  
HETATM   88  CH2 BTR A   7       5.784   6.999  -0.266  1.00  0.00           C  
HETATM   89 BR2  BTR A   7       7.564   6.973  -1.037  1.00  0.00          BR  
HETATM   90  CZ2 BTR A   7       5.566   7.671   0.941  1.00  0.00           C  
HETATM   91  H   BTR A   7       2.201   4.877   3.171  1.00  0.00           H  
HETATM   92  HA  BTR A   7      -0.678   4.940   2.118  1.00  0.00           H  
HETATM   93  HB2 BTR A   7       0.470   6.536   0.300  1.00  0.00           H  
HETATM   94  HB3 BTR A   7      -0.028   7.182   1.848  1.00  0.00           H  
HETATM   95  HD1 BTR A   7       1.820   8.058   3.594  1.00  0.00           H  
HETATM   96  HE1 BTR A   7       4.354   8.756   3.370  1.00  0.00           H  
HETATM   97  HE3 BTR A   7       2.657   5.780  -0.897  1.00  0.00           H  
HETATM   98  HZ3 BTR A   7       4.922   5.866  -1.878  1.00  0.00           H  
HETATM   99  HZ2 BTR A   7       6.367   8.213   1.421  1.00  0.00           H  
ATOM    100  N   CYS A   8       0.818   2.706   1.070  1.00  0.00           N  
ATOM    101  CA  CYS A   8       1.247   1.650   0.102  1.00  0.00           C  
ATOM    102  C   CYS A   8       0.412   0.327   0.228  1.00  0.00           C  
ATOM    103  O   CYS A   8       0.050  -0.300  -0.774  1.00  0.00           O  
ATOM    104  CB  CYS A   8       2.760   1.408   0.326  1.00  0.00           C  
ATOM    105  SG  CYS A   8       3.615   1.081  -1.256  1.00  0.00           S  
ATOM    106  H   CYS A   8       0.728   2.510   2.073  1.00  0.00           H  
ATOM    107  HA  CYS A   8       1.117   2.036  -0.931  1.00  0.00           H  
ATOM    108  HB2 CYS A   8       3.236   2.268   0.836  1.00  0.00           H  
ATOM    109  HB3 CYS A   8       2.921   0.533   0.985  1.00  0.00           H  
ATOM    110  N   CYS A   9       0.137  -0.119   1.470  1.00  0.00           N  
ATOM    111  CA  CYS A   9      -0.550  -1.415   1.755  1.00  0.00           C  
ATOM    112  C   CYS A   9      -1.991  -1.494   1.134  1.00  0.00           C  
ATOM    113  O   CYS A   9      -2.671  -0.480   0.939  1.00  0.00           O  
ATOM    114  CB  CYS A   9      -0.576  -1.594   3.294  1.00  0.00           C  
ATOM    115  SG  CYS A   9       0.890  -2.502   3.902  1.00  0.00           S  
ATOM    116  H   CYS A   9       0.464   0.494   2.225  1.00  0.00           H  
ATOM    117  HA  CYS A   9       0.047  -2.244   1.322  1.00  0.00           H  
ATOM    118  HB2 CYS A   9      -0.587  -0.605   3.794  1.00  0.00           H  
ATOM    119  HB3 CYS A   9      -1.497  -2.115   3.622  1.00  0.00           H  
ATOM    120  N   THR A  10      -2.447  -2.716   0.795  1.00  0.00           N  
ATOM    121  CA  THR A  10      -3.754  -2.964   0.103  1.00  0.00           C  
ATOM    122  C   THR A  10      -3.768  -4.443  -0.421  1.00  0.00           C  
ATOM    123  O   THR A  10      -2.740  -5.133  -0.411  1.00  0.00           O  
ATOM    124  CB  THR A  10      -3.986  -1.952  -1.074  1.00  0.00           C  
ATOM    125  OG1 THR A  10      -5.104  -2.441  -1.901  1.00  0.00           O  
ATOM    126  CG2 THR A  10      -2.720  -1.683  -1.942  1.00  0.00           C  
ATOM    127  H   THR A  10      -1.824  -3.491   1.055  1.00  0.00           H  
ATOM    128  HA  THR A  10      -4.585  -2.846   0.829  1.00  0.00           H  
ATOM    129  HB  THR A  10      -4.276  -0.989  -0.610  1.00  0.00           H  
ATOM    130 HG21 THR A  10      -2.618  -0.615  -2.204  1.00  0.00           H  
ATOM    131 HG22 THR A  10      -1.773  -1.911  -1.423  1.00  0.00           H  
ATOM    132 HG23 THR A  10      -2.729  -2.255  -2.890  1.00  0.00           H  
ATOM    133  N   ALA A  11      -4.940  -4.949  -0.858  1.00  0.00           N  
ATOM    134  CA  ALA A  11      -5.033  -6.200  -1.673  1.00  0.00           C  
ATOM    135  C   ALA A  11      -3.962  -6.262  -2.822  1.00  0.00           C  
ATOM    136  O   ALA A  11      -2.895  -6.865  -2.661  1.00  0.00           O  
ATOM    137  CB  ALA A  11      -6.478  -6.277  -2.209  1.00  0.00           C  
ATOM    138  H   ALA A  11      -5.748  -4.332  -0.725  1.00  0.00           H  
ATOM    139  HA  ALA A  11      -4.863  -7.079  -1.017  1.00  0.00           H  
ATOM    140  HB1 ALA A  11      -7.155  -5.594  -1.661  1.00  0.00           H  
ATOM    141  HB2 ALA A  11      -6.543  -6.017  -3.283  1.00  0.00           H  
ATOM    142  HB3 ALA A  11      -6.904  -7.292  -2.098  1.00  0.00           H  
ATOM    143  N   ALA A  12      -4.239  -5.587  -3.957  1.00  0.00           N  
ATOM    144  CA  ALA A  12      -3.322  -5.508  -5.135  1.00  0.00           C  
ATOM    145  C   ALA A  12      -2.525  -6.850  -5.385  1.00  0.00           C  
ATOM    146  O   ALA A  12      -1.342  -6.912  -5.019  1.00  0.00           O  
ATOM    147  CB  ALA A  12      -2.377  -4.314  -4.892  1.00  0.00           C  
ATOM    148  H   ALA A  12      -5.074  -4.988  -3.897  1.00  0.00           H  
ATOM    149  HA  ALA A  12      -3.913  -5.306  -6.054  1.00  0.00           H  
ATOM    150  HB1 ALA A  12      -2.184  -4.153  -3.815  1.00  0.00           H  
ATOM    151  HB2 ALA A  12      -1.388  -4.472  -5.364  1.00  0.00           H  
ATOM    152  HB3 ALA A  12      -2.787  -3.366  -5.289  1.00  0.00           H  
HETATM  153  N   HYP A  13      -3.111  -7.952  -5.951  1.00  0.00           N  
HETATM  154  CA  HYP A  13      -2.431  -9.270  -6.092  1.00  0.00           C  
HETATM  155  C   HYP A  13      -1.456  -9.390  -7.294  1.00  0.00           C  
HETATM  156  O   HYP A  13      -0.547 -10.219  -7.376  1.00  0.00           O  
HETATM  157  CB  HYP A  13      -3.640 -10.229  -6.211  1.00  0.00           C  
HETATM  158  CG  HYP A  13      -4.693  -9.415  -6.968  1.00  0.00           C  
HETATM  159  CD  HYP A  13      -4.516  -7.996  -6.420  1.00  0.00           C  
HETATM  160  OD1 HYP A  13      -6.002  -9.922  -6.733  1.00  0.00           O  
HETATM  161  OXT HYP A  13      -1.623  -8.476  -8.381  1.00  0.00           O  
HETATM  162  HA  HYP A  13      -1.877  -9.509  -5.164  1.00  0.00           H  
HETATM  163  HB2 HYP A  13      -4.022 -10.565  -5.217  1.00  0.00           H  
HETATM  164  HB3 HYP A  13      -3.327 -11.152  -6.732  1.00  0.00           H  
HETATM  165  HG  HYP A  13      -4.497  -9.411  -8.065  1.00  0.00           H  
HETATM  166 HD22 HYP A  13      -5.240  -7.770  -5.616  1.00  0.00           H  
HETATM  167 HD23 HYP A  13      -4.661  -7.238  -7.221  1.00  0.00           H  
HETATM  168  HD1 HYP A  13      -6.250  -9.613  -5.858  1.00  0.00           H  
HETATM  169  HXT HYP A  13      -1.042  -7.641  -8.220  1.00  0.00           H  
TER     170      HYP A  13                                                      
HETATM  171  C1  NGA B   1      -6.502  -2.211  -1.528  1.00  0.00           C  
HETATM  172  C2  NGA B   1      -6.983  -0.760  -1.868  1.00  0.00           C  
HETATM  173  C3  NGA B   1      -8.450  -0.778  -2.388  1.00  0.00           C  
HETATM  174  C4  NGA B   1      -9.283  -1.863  -1.650  1.00  0.00           C  
HETATM  175  C5  NGA B   1      -8.756  -3.262  -2.078  1.00  0.00           C  
HETATM  176  C6  NGA B   1      -9.264  -3.723  -3.459  1.00  0.00           C  
HETATM  177  C7  NGA B   1      -6.356   1.356  -0.712  1.00  0.00           C  
HETATM  178  C8  NGA B   1      -6.361   2.126   0.609  1.00  0.00           C  
HETATM  179  N2  NGA B   1      -6.850   0.108  -0.665  1.00  0.00           N  
HETATM  180  O3  NGA B   1      -8.516  -1.067  -3.812  1.00  0.00           O  
HETATM  181  O4  NGA B   1     -10.669  -1.717  -1.959  1.00  0.00           O  
HETATM  182  O5  NGA B   1      -7.306  -3.266  -2.141  1.00  0.00           O  
HETATM  183  O6  NGA B   1      -9.583  -5.109  -3.465  1.00  0.00           O  
HETATM  184  O7  NGA B   1      -5.939   1.893  -1.742  1.00  0.00           O  
HETATM  185  H1  NGA B   1      -6.578  -2.361  -0.433  1.00  0.00           H  
HETATM  186  H2  NGA B   1      -6.358  -0.366  -2.688  1.00  0.00           H  
HETATM  187  H3  NGA B   1      -8.905   0.210  -2.162  1.00  0.00           H  
HETATM  188  H4  NGA B   1      -9.157  -1.739  -0.559  1.00  0.00           H  
HETATM  189  H5  NGA B   1      -9.077  -4.009  -1.327  1.00  0.00           H  
HETATM  190  H61 NGA B   1      -8.498  -3.525  -4.232  1.00  0.00           H  
HETATM  191  H62 NGA B   1     -10.155  -3.141  -3.762  1.00  0.00           H  
HETATM  192  H81 NGA B   1      -5.341   2.332   0.983  1.00  0.00           H  
HETATM  193  H82 NGA B   1      -6.901   1.561   1.391  1.00  0.00           H  
HETATM  194  H83 NGA B   1      -6.870   3.102   0.501  1.00  0.00           H  
HETATM  195  HN2 NGA B   1      -7.178  -0.193   0.260  1.00  0.00           H  
HETATM  196  HO4 NGA B   1     -10.708  -1.253  -2.799  1.00  0.00           H  
HETATM  197  HO6 NGA B   1     -10.527  -5.160  -3.297  1.00  0.00           H  
HETATM  198  C1  GAL B   2      -7.516  -0.537  -4.702  1.00  0.00           C  
HETATM  199  C2  GAL B   2      -7.889  -0.858  -6.171  1.00  0.00           C  
HETATM  200  C3  GAL B   2      -7.161   0.134  -7.119  1.00  0.00           C  
HETATM  201  C4  GAL B   2      -7.561   1.615  -6.854  1.00  0.00           C  
HETATM  202  C5  GAL B   2      -8.162   1.751  -5.421  1.00  0.00           C  
HETATM  203  C6  GAL B   2      -9.652   1.389  -5.290  1.00  0.00           C  
HETATM  204  O2  GAL B   2      -7.516  -2.196  -6.479  1.00  0.00           O  
HETATM  205  O3  GAL B   2      -7.424  -0.207  -8.476  1.00  0.00           O  
HETATM  206  O4  GAL B   2      -8.511   2.037  -7.830  1.00  0.00           O  
HETATM  207  O5  GAL B   2      -7.419   0.903  -4.509  1.00  0.00           O  
HETATM  208  O6  GAL B   2     -10.446   2.558  -5.135  1.00  0.00           O  
HETATM  209  H1  GAL B   2      -6.536  -1.008  -4.470  1.00  0.00           H  
HETATM  210  H2  GAL B   2      -8.984  -0.757  -6.298  1.00  0.00           H  
HETATM  211  H3  GAL B   2      -6.071   0.034  -6.953  1.00  0.00           H  
HETATM  212  H4  GAL B   2      -6.664   2.256  -6.939  1.00  0.00           H  
HETATM  213  H5  GAL B   2      -8.052   2.803  -5.089  1.00  0.00           H  
HETATM  214  H61 GAL B   2      -9.989   0.847  -6.193  1.00  0.00           H  
HETATM  215  H62 GAL B   2      -9.826   0.704  -4.439  1.00  0.00           H  
HETATM  216  HO2 GAL B   2      -8.101  -2.478  -7.186  1.00  0.00           H  
HETATM  217  HO3 GAL B   2      -8.275  -0.651  -8.477  1.00  0.00           H  
HETATM  218  HO4 GAL B   2      -8.019   2.153  -8.646  1.00  0.00           H  
HETATM  219  HO6 GAL B   2     -11.322   2.321  -5.448  1.00  0.00           H  
CONECT    1    2                                                                
CONECT    2    1    3    5   15                                                 
CONECT    3    2    4   19                                                      
CONECT    4    3                                                                
CONECT    5    2    6   16   17                                                 
CONECT    6    5    7    8   18                                                 
CONECT    7    6    9   10                                                      
CONECT    8    6   11   12                                                      
CONECT    9    7                                                                
CONECT   10    7                                                                
CONECT   11    8                                                                
CONECT   12    8                                                                
CONECT   15    2                                                                
CONECT   16    5                                                                
CONECT   17    5                                                                
CONECT   18    6                                                                
CONECT   19    3                                                                
CONECT   24  105                                                                
CONECT   31   39                                                                
CONECT   34  115                                                                
CONECT   39   31   40   51                                                      
CONECT   40   39   41   43   52                                                 
CONECT   41   40   42   56                                                      
CONECT   42   41                                                                
CONECT   43   40   44   53   54                                                 
CONECT   44   43   45   46   55                                                 
CONECT   45   44   47   48                                                      
CONECT   46   44   49   50                                                      
CONECT   47   45                                                                
CONECT   48   45                                                                
CONECT   49   46                                                                
CONECT   50   46                                                                
CONECT   51   39                                                                
CONECT   52   40                                                                
CONECT   53   43                                                                
CONECT   54   43                                                                
CONECT   55   44                                                                
CONECT   56   41                                                                
CONECT   71   76                                                                
CONECT   76   71   77   91                                                      
CONECT   77   76   78   80   92                                                 
CONECT   78   77   79  100                                                      
CONECT   79   78                                                                
CONECT   80   77   81   93   94                                                 
CONECT   81   80   82   85                                                      
CONECT   82   81   83   95                                                      
CONECT   83   82   84   96                                                      
CONECT   84   83   85   90                                                      
CONECT   85   81   84   86                                                      
CONECT   86   85   87   97                                                      
CONECT   87   86   88   98                                                      
CONECT   88   87   89   90                                                      
CONECT   89   88                                                                
CONECT   90   84   88   99                                                      
CONECT   91   76                                                                
CONECT   92   77                                                                
CONECT   93   80                                                                
CONECT   94   80                                                                
CONECT   95   82                                                                
CONECT   96   83                                                                
CONECT   97   86                                                                
CONECT   98   87                                                                
CONECT   99   90                                                                
CONECT  100   78                                                                
CONECT  105   24                                                                
CONECT  115   34                                                                
CONECT  125  171                                                                
CONECT  145  153                                                                
CONECT  153  145  154  159                                                      
CONECT  154  153  155  157  162                                                 
CONECT  155  154  156  161                                                      
CONECT  156  155                                                                
CONECT  157  154  158  163  164                                                 
CONECT  158  157  159  160  165                                                 
CONECT  159  153  158  166  167                                                 
CONECT  160  158  168                                                           
CONECT  161  155  169                                                           
CONECT  162  154                                                                
CONECT  163  157                                                                
CONECT  164  157                                                                
CONECT  165  158                                                                
CONECT  166  159                                                                
CONECT  167  159                                                                
CONECT  168  160                                                                
CONECT  169  161                                                                
CONECT  171  125  172  182  185                                                 
CONECT  172  171  173  179  186                                                 
CONECT  173  172  174  180  187                                                 
CONECT  174  173  175  181  188                                                 
CONECT  175  174  176  182  189                                                 
CONECT  176  175  183  190  191                                                 
CONECT  177  178  179  184                                                      
CONECT  178  177  192  193  194                                                 
CONECT  179  172  177  195                                                      
CONECT  180  173  198                                                           
CONECT  181  174  196                                                           
CONECT  182  171  175                                                           
CONECT  183  176  197                                                           
CONECT  184  177                                                                
CONECT  185  171                                                                
CONECT  186  172                                                                
CONECT  187  173                                                                
CONECT  188  174                                                                
CONECT  189  175                                                                
CONECT  190  176                                                                
CONECT  191  176                                                                
CONECT  192  178                                                                
CONECT  193  178                                                                
CONECT  194  178                                                                
CONECT  195  179                                                                
CONECT  196  181                                                                
CONECT  197  183                                                                
CONECT  198  180  199  207  209                                                 
CONECT  199  198  200  204  210                                                 
CONECT  200  199  201  205  211                                                 
CONECT  201  200  202  206  212                                                 
CONECT  202  201  203  207  213                                                 
CONECT  203  202  208  214  215                                                 
CONECT  204  199  216                                                           
CONECT  205  200  217                                                           
CONECT  206  201  218                                                           
CONECT  207  198  202                                                           
CONECT  208  203  219                                                           
CONECT  209  198                                                                
CONECT  210  199                                                                
CONECT  211  200                                                                
CONECT  212  201                                                                
CONECT  213  202                                                                
CONECT  214  203                                                                
CONECT  215  203                                                                
CONECT  216  204                                                                
CONECT  217  205                                                                
CONECT  218  206                                                                
CONECT  219  208                                                                
MASTER       85    0    6    0    0    0    0    6  126    1  134    1          
END