HEADER    CELL ADHESION                           30-JUN-05   2BVK              
TITLE     HYALURONAN: THE LOCAL SOLUTION CONFORMATION DETERMINED BY NMR AND     
TITLE    2 COMPUTER MODELLING IS CLOSE TO A CONTRACTED LEFT-HANDED FOUR-FOLD    
TITLE    3 HELIX                                                                
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE-(1-4)-BETA-D-     
COMPND   3 GLUCOPYRANURONIC ACID-(1-3)-2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE-
COMPND   4 (1-4)-BETA-D-GLUCOPYRANURONIC ACID-(1-3)-2-ACETAMIDO-2-DEOXY-BETA-D- 
COMPND   5 GLUCOPYRANOSE-(1-4)-BETA-D-GLUCOPYRANURONIC ACID-(1-3)-2-ACETAMIDO-2-
COMPND   6 DEOXY-BETA-D-GLUCOPYRANOSE-(1-4)-BETA-D-GLUCOPYRANURONIC ACID;       
COMPND   7 CHAIN: P;                                                            
COMPND   8 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1                                                             
KEYWDS    CELL ADHESION, HYALURONAN, GLYCOSAMINOGLYCAN, CARBOHYDRATE, N-ACETYL- 
KEYWDS   2 GLUCOSAMINE, GLUCURONIC ACID, EXTRACELLULAR MATRIX, SIMLUATION,      
KEYWDS   3 AQUEOUS MOLECULAR DYNAMICS, HYALURONIC ACID, SODIUM HYALURONATE      
EXPDTA    SOLUTION NMR; THEORETICAL MODEL                                       
MDLTYP    MINIMIZED AVERAGE                                                     
AUTHOR    A.ALMOND,P.L.DEANGELIS,C.D.BLUNDELL                                   
REVDAT   5   29-JUL-20 2BVK    1       COMPND REMARK HETNAM LINK                
REVDAT   5 2                   1       ATOM                                     
REVDAT   4   03-OCT-18 2BVK    1       REMARK                                   
REVDAT   3   24-NOV-09 2BVK    1       VERSN                                    
REVDAT   2   24-FEB-09 2BVK    1       VERSN                                    
REVDAT   1   30-OCT-06 2BVK    0                                                
JRNL        AUTH   A.ALMOND,P.L.DEANGELIS,C.D.BLUNDELL                          
JRNL        TITL   HYALURONAN: THE LOCAL SOLUTION CONFORMATION DETERMINED BY    
JRNL        TITL 2 NMR AND COMPUTER MODELING IS CLOSE TO A CONTRACTED           
JRNL        TITL 3 LEFT-HANDED 4-FOLD HELIX.                                    
JRNL        REF    J.MOL.BIOL.                   V. 358  1256 2006              
JRNL        REFN                   ISSN 0022-2836                               
JRNL        PMID   16584748                                                     
JRNL        DOI    10.1016/J.JMB.2006.02.077                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CHARMM                                               
REMARK   3   AUTHORS     : BROOKS,BRUCCOLERI,OLAFSEN,STATES, SWAMINATHAN,       
REMARK   3                 KARPLUS                                              
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2BVK COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 30-JUN-05.                  
REMARK 100 THE DEPOSITION ID IS D_1290024674.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 6.0                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : NULL                               
REMARK 210  SAMPLE CONTENTS                : NULL                               
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : [1H-15N] HSQC; [1H-1H-15N] NOESY   
REMARK 210                                   -H                                 
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : OMEGA                              
REMARK 210  SPECTROMETER MANUFACTURER      : GE                                 
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : CHARMM                             
REMARK 210   METHOD USED                   : MOLECULAR DYNAMICS CONFIRMED BY    
REMARK 210                                   BA CALCULATION OF EXPERIMENTAL     
REMARK 210                                   NMR PA                             
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 2500                               
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : AVERAGE CONFORMATION FROM A 50     
REMARK 210                                   NAN MOLECULAR DYNAMICS             
REMARK 210                                   TRAJECTORY THAT EXPLICIT SOLVENT   
REMARK 210                                   WATER AND CHARGE SODIUM IONS.      
REMARK 210                                   THE 1-3 AND 1-4 LINKA FIXED AT     
REMARK 210                                   (50.78, 9.78) AND (47.98,          
REMARK 210                                   RESPECTIVELY USING THE H1-C1-OX-   
REMARK 210                                   HX NOMENCLATURE                    
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL                
REMARK 210                                                                      
REMARK 210 REMARK: IONS AND WATER WERE REMOVED TO GENERATE ATOMIC COORDINATES   
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 220                                                                      
REMARK 220 EXPERIMENTAL DETAILS                                                 
REMARK 220  EXPERIMENT TYPE                : THEORETICAL MODELLING              
REMARK 220                                                                      
REMARK 220 REMARK: 50 NANOSECOND FREE MOLECULAR DYNAMICS SIMULATION WITH        
REMARK 220         EXPLIC INCLUSION OF WATER MOLECULES AND IONS AND A FORCE-    
REMARK 220         FIELD DERIVED FOR CARBOHYRDRATES. THE DERIVED PDB            
REMARK 220         STRUCTURE WAS THE AVERAGE CONFORMAT OBSERVED DURING THE      
REMARK 220         MOLECULAR DYNAMICS SIMULATION. THIS THEORETICAL MODEL        
REMARK 220         ENTRY WAS NOT ANNOTATED AND NOT VALIDATED BY THE WWPDB       
REMARK 220         STAFF AND THEREFORE MAY NOT CONFORM TO THE PDB FORMAT.       
REMARK 225                                                                      
REMARK 225 THEORETICAL MODEL                                                    
REMARK 225 THE COORDINATES IN THIS ENTRY REPRESENT A MODEL STRUCTURE.           
REMARK 225 PROTEIN DATA BANK CONVENTIONS REQUIRE THAT CRYST1 AND                
REMARK 225 SCALE RECORDS BE INCLUDED, BUT THE VALUES ON THESE                   
REMARK 225 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: P                                     
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 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1HYA   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 2HYA   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3HYA   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4HYA   RELATED DB: PDB                                   
HET    BDP  P   1      18                                                       
HET    NAG  P   2      25                                                       
HET    BDP  P   3      17                                                       
HET    NAG  P   4      25                                                       
HET    BDP  P   5      17                                                       
HET    NAG  P   6      25                                                       
HET    BDP  P   7      17                                                       
HET    NAG  P   8      25                                                       
HETNAM     BDP BETA-D-GLUCOPYRANURONIC ACID                                     
HETNAM     NAG 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE                         
HETSYN     BDP D-GLUCURONIC ACID                                                
FORMUL   1  BDP    4(C6 H10 O7)                                                 
FORMUL   1  NAG    4(C8 H15 N O6)                                               
LINK         O4  BDP P   1                 C1  NAG P   2     1555   1555  1.40  
LINK         O3  NAG P   2                 C1  BDP P   3     1555   1555  1.40  
LINK         O4  BDP P   3                 C1  NAG P   4     1555   1555  1.40  
LINK         O3  NAG P   4                 C1  BDP P   5     1555   1555  1.40  
LINK         O4  BDP P   5                 C1  NAG P   6     1555   1555  1.40  
LINK         O3  NAG P   6                 C1  BDP P   7     1555   1555  1.40  
LINK         O4  BDP P   7                 C1  NAG P   8     1555   1555  1.40  
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  C1  BDP P   1     -11.194 -27.282  -5.511  1.00  0.00           C  
HETATM    2  C2  BDP P   1      -9.737 -27.723  -5.479  1.00  0.00           C  
HETATM    3  C3  BDP P   1      -9.075 -27.252  -4.201  1.00  0.00           C  
HETATM    4  C4  BDP P   1      -9.251 -25.761  -4.039  1.00  0.00           C  
HETATM    5  C5  BDP P   1     -10.718 -25.379  -4.130  1.00  0.00           C  
HETATM    6  C6  BDP P   1     -10.940 -23.856  -4.024  1.00  0.00           C  
HETATM    7  O2  BDP P   1      -9.661 -29.136  -5.557  1.00  0.00           O  
HETATM    8  O3  BDP P   1      -7.695 -27.557  -4.222  1.00  0.00           O  
HETATM    9  O4  BDP P   1      -8.758 -25.390  -2.785  1.00  0.00           O  
HETATM   10  O5  BDP P   1     -11.264 -25.865  -5.356  1.00  0.00           O  
HETATM   11  O6A BDP P   1     -11.621 -23.425  -3.094  1.00  0.00           O  
HETATM   12  O1  BDP P   1     -11.782 -27.674  -6.718  1.00  0.00           O  
HETATM   13  O6B BDP P   1     -10.430 -23.117  -4.868  1.00  0.00           O  
HETATM   14  H1  BDP P   1     -11.758 -27.722  -4.667  1.00  0.00           H  
HETATM   15  H2  BDP P   1      -9.205 -27.291  -6.342  1.00  0.00           H  
HETATM   16  H3  BDP P   1      -9.540 -27.755  -3.338  1.00  0.00           H  
HETATM   17  H4  BDP P   1      -8.669 -25.228  -4.809  1.00  0.00           H  
HETATM   18  H5  BDP P   1     -11.276 -25.880  -3.324  1.00  0.00           H  
HETATM   19  C1  NAG P   2      -7.801 -24.376  -2.747  1.00  0.00           C  
HETATM   20  C2  NAG P   2      -7.655 -23.916  -1.314  1.00  0.00           C  
HETATM   21  C3  NAG P   2      -6.620 -22.820  -1.197  1.00  0.00           C  
HETATM   22  C4  NAG P   2      -5.331 -23.229  -1.864  1.00  0.00           C  
HETATM   23  C5  NAG P   2      -5.570 -23.712  -3.277  1.00  0.00           C  
HETATM   24  C6  NAG P   2      -4.278 -24.202  -3.914  1.00  0.00           C  
HETATM   25  C7  NAG P   2      -9.605 -24.014   0.195  1.00  0.00           C  
HETATM   26  C8  NAG P   2     -10.931 -23.318   0.510  1.00  0.00           C  
HETATM   27  N2  NAG P   2      -8.952 -23.443  -0.842  1.00  0.00           N  
HETATM   28  O3  NAG P   2      -6.360 -22.579   0.153  1.00  0.00           O  
HETATM   29  O4  NAG P   2      -4.480 -22.132  -1.898  1.00  0.00           O  
HETATM   30  O5  NAG P   2      -6.527 -24.769  -3.254  1.00  0.00           O  
HETATM   31  O6  NAG P   2      -4.529 -24.627  -5.237  1.00  0.00           O  
HETATM   32  O7  NAG P   2      -9.216 -24.978   0.843  1.00  0.00           O  
HETATM   33  H1  NAG P   2      -8.165 -23.545  -3.379  1.00  0.00           H  
HETATM   34  H2  NAG P   2      -7.338 -24.771  -0.696  1.00  0.00           H  
HETATM   35  H3  NAG P   2      -6.993 -21.890  -1.654  1.00  0.00           H  
HETATM   36  H4  NAG P   2      -4.828 -24.008  -1.271  1.00  0.00           H  
HETATM   37  H5  NAG P   2      -6.004 -22.900  -3.881  1.00  0.00           H  
HETATM   38  H61 NAG P   2      -3.842 -25.028  -3.332  1.00  0.00           H  
HETATM   39  H62 NAG P   2      -3.527 -23.400  -3.932  1.00  0.00           H  
HETATM   40  H81 NAG P   2     -11.361 -23.704   1.445  1.00  0.00           H  
HETATM   41  H82 NAG P   2     -10.786 -22.234   0.623  1.00  0.00           H  
HETATM   42  H83 NAG P   2     -11.660 -23.485  -0.297  1.00  0.00           H  
HETATM   43  HN2 NAG P   2      -9.373 -22.662  -1.303  1.00  0.00           H  
HETATM   44  C1  BDP P   3      -6.804 -21.365   0.683  1.00  0.00           C  
HETATM   45  C2  BDP P   3      -6.654 -21.410   2.188  1.00  0.00           C  
HETATM   46  C3  BDP P   3      -7.173 -20.130   2.806  1.00  0.00           C  
HETATM   47  C4  BDP P   3      -6.490 -18.937   2.182  1.00  0.00           C  
HETATM   48  C5  BDP P   3      -6.615 -18.975   0.669  1.00  0.00           C  
HETATM   49  C6  BDP P   3      -5.875 -17.809  -0.017  1.00  0.00           C  
HETATM   50  O2  BDP P   3      -7.387 -22.512   2.686  1.00  0.00           O  
HETATM   51  O3  BDP P   3      -6.935 -20.127   4.199  1.00  0.00           O  
HETATM   52  O4  BDP P   3      -7.100 -17.775   2.662  1.00  0.00           O  
HETATM   53  O5  BDP P   3      -6.118 -20.219   0.178  1.00  0.00           O  
HETATM   54  O6A BDP P   3      -6.526 -17.020  -0.701  1.00  0.00           O  
HETATM   55  O6B BDP P   3      -4.658 -17.697   0.141  1.00  0.00           O  
HETATM   56  H1  BDP P   3      -7.869 -21.250   0.407  1.00  0.00           H  
HETATM   57  H2  BDP P   3      -5.591 -21.544   2.443  1.00  0.00           H  
HETATM   58  H3  BDP P   3      -8.256 -20.047   2.627  1.00  0.00           H  
HETATM   59  H4  BDP P   3      -5.428 -18.915   2.476  1.00  0.00           H  
HETATM   60  H5  BDP P   3      -7.680 -18.937   0.390  1.00  0.00           H  
HETATM   61  C1  NAG P   4      -6.273 -16.806   3.232  1.00  0.00           C  
HETATM   62  C2  NAG P   4      -7.070 -15.530   3.378  1.00  0.00           C  
HETATM   63  C3  NAG P   4      -6.234 -14.436   4.003  1.00  0.00           C  
HETATM   64  C4  NAG P   4      -5.582 -14.921   5.272  1.00  0.00           C  
HETATM   65  C5  NAG P   4      -4.840 -16.220   5.048  1.00  0.00           C  
HETATM   66  C6  NAG P   4      -4.256 -16.748   6.350  1.00  0.00           C  
HETATM   67  C7  NAG P   4      -8.852 -15.016   1.750  1.00  0.00           C  
HETATM   68  C8  NAG P   4      -9.082 -14.544   0.313  1.00  0.00           C  
HETATM   69  N2  NAG P   4      -7.540 -15.119   2.058  1.00  0.00           N  
HETATM   70  O3  NAG P   4      -7.058 -13.354   4.316  1.00  0.00           O  
HETATM   71  O4  NAG P   4      -4.683 -13.956   5.708  1.00  0.00           O  
HETATM   72  O5  NAG P   4      -5.737 -17.183   4.498  1.00  0.00           O  
HETATM   73  O6  NAG P   4      -3.554 -17.948   6.107  1.00  0.00           O  
HETATM   74  O7  NAG P   4      -9.787 -15.257   2.505  1.00  0.00           O  
HETATM   75  H1  NAG P   4      -5.420 -16.647   2.547  1.00  0.00           H  
HETATM   76  H2  NAG P   4      -7.940 -15.725   4.023  1.00  0.00           H  
HETATM   77  H3  NAG P   4      -5.461 -14.095   3.297  1.00  0.00           H  
HETATM   78  H4  NAG P   4      -6.336 -15.041   6.065  1.00  0.00           H  
HETATM   79  H5  NAG P   4      -4.038 -16.070   4.308  1.00  0.00           H  
HETATM   80  H61 NAG P   4      -5.048 -16.922   7.094  1.00  0.00           H  
HETATM   81  H62 NAG P   4      -3.566 -16.013   6.791  1.00  0.00           H  
HETATM   82  H81 NAG P   4     -10.145 -14.318   0.142  1.00  0.00           H  
HETATM   83  H82 NAG P   4      -8.501 -13.634   0.102  1.00  0.00           H  
HETATM   84  H83 NAG P   4      -8.778 -15.320  -0.406  1.00  0.00           H  
HETATM   85  HN2 NAG P   4      -6.862 -14.904   1.356  1.00  0.00           H  
HETATM   86  C1  BDP P   5      -6.901 -12.190   3.559  1.00  0.00           C  
HETATM   87  C2  BDP P   5      -8.038 -11.245   3.881  1.00  0.00           C  
HETATM   88  C3  BDP P   5      -7.929  -9.989   3.044  1.00  0.00           C  
HETATM   89  C4  BDP P   5      -6.570  -9.357   3.227  1.00  0.00           C  
HETATM   90  C5  BDP P   5      -5.467 -10.366   2.954  1.00  0.00           C  
HETATM   91  C6  BDP P   5      -4.059  -9.784   3.192  1.00  0.00           C  
HETATM   92  O2  BDP P   5      -9.262 -11.897   3.607  1.00  0.00           O  
HETATM   93  O3  BDP P   5      -8.927  -9.062   3.420  1.00  0.00           O  
HETATM   94  O4  BDP P   5      -6.450  -8.294   2.329  1.00  0.00           O  
HETATM   95  O5  BDP P   5      -5.659 -11.519   3.773  1.00  0.00           O  
HETATM   96  O6A BDP P   5      -3.272  -9.744   2.246  1.00  0.00           O  
HETATM   97  O6B BDP P   5      -3.762  -9.376   4.316  1.00  0.00           O  
HETATM   98  H1  BDP P   5      -6.931 -12.480   2.492  1.00  0.00           H  
HETATM   99  H2  BDP P   5      -8.003 -10.986   4.950  1.00  0.00           H  
HETATM  100  H3  BDP P   5      -8.058 -10.243   1.980  1.00  0.00           H  
HETATM  101  H4  BDP P   5      -6.476  -8.957   4.250  1.00  0.00           H  
HETATM  102  H5  BDP P   5      -5.541 -10.713   1.912  1.00  0.00           H  
HETATM  103  C1  NAG P   6      -6.094  -7.051   2.853  1.00  0.00           C  
HETATM  104  C2  NAG P   6      -5.699  -6.147   1.705  1.00  0.00           C  
HETATM  105  C3  NAG P   6      -5.309  -4.778   2.210  1.00  0.00           C  
HETATM  106  C4  NAG P   6      -6.396  -4.214   3.091  1.00  0.00           C  
HETATM  107  C5  NAG P   6      -6.746  -5.184   4.201  1.00  0.00           C  
HETATM  108  C6  NAG P   6      -7.883  -4.652   5.062  1.00  0.00           C  
HETATM  109  C7  NAG P   6      -4.659  -7.105  -0.317  1.00  0.00           C  
HETATM  110  C8  NAG P   6      -3.356  -7.713  -0.838  1.00  0.00           C  
HETATM  111  N2  NAG P   6      -4.588  -6.764   0.988  1.00  0.00           N  
HETATM  112  O3  NAG P   6      -5.118  -3.919   1.125  1.00  0.00           O  
HETATM  113  O4  NAG P   6      -5.943  -3.002   3.651  1.00  0.00           O  
HETATM  114  O5  NAG P   6      -7.127  -6.432   3.621  1.00  0.00           O  
HETATM  115  O6  NAG P   6      -8.173  -5.572   6.093  1.00  0.00           O  
HETATM  116  O7  NAG P   6      -5.635  -6.958  -1.044  1.00  0.00           O  
HETATM  117  H1  NAG P   6      -5.232  -7.205   3.528  1.00  0.00           H  
HETATM  118  H2  NAG P   6      -6.555  -6.045   1.020  1.00  0.00           H  
HETATM  119  H3  NAG P   6      -4.363  -4.844   2.772  1.00  0.00           H  
HETATM  120  H4  NAG P   6      -7.292  -4.014   2.482  1.00  0.00           H  
HETATM  121  H5  NAG P   6      -5.861  -5.382   4.826  1.00  0.00           H  
HETATM  122  H61 NAG P   6      -8.784  -4.472   4.457  1.00  0.00           H  
HETATM  123  H62 NAG P   6      -7.608  -3.686   5.512  1.00  0.00           H  
HETATM  124  H81 NAG P   6      -3.391  -7.835  -1.931  1.00  0.00           H  
HETATM  125  H82 NAG P   6      -2.498  -7.068  -0.594  1.00  0.00           H  
HETATM  126  H83 NAG P   6      -3.179  -8.702  -0.390  1.00  0.00           H  
HETATM  127  HN2 NAG P   6      -3.738  -6.940   1.485  1.00  0.00           H  
HETATM  128  C1  BDP P   7      -3.810  -3.509   0.857  1.00  0.00           C  
HETATM  129  C2  BDP P   7      -3.787  -2.805  -0.482  1.00  0.00           C  
HETATM  130  C3  BDP P   7      -2.375  -2.390  -0.833  1.00  0.00           C  
HETATM  131  C4  BDP P   7      -1.784  -1.558   0.280  1.00  0.00           C  
HETATM  132  C5  BDP P   7      -1.891  -2.285   1.610  1.00  0.00           C  
HETATM  133  C6  BDP P   7      -1.356  -1.447   2.789  1.00  0.00           C  
HETATM  134  O2  BDP P   7      -4.286  -3.686  -1.468  1.00  0.00           O  
HETATM  135  O3  BDP P   7      -2.369  -1.637  -2.029  1.00  0.00           O  
HETATM  136  O4  BDP P   7      -0.436  -1.325  -0.005  1.00  0.00           O  
HETATM  137  O5  BDP P   7      -3.250  -2.648   1.849  1.00  0.00           O  
HETATM  138  O6A BDP P   7      -0.410  -1.888   3.441  1.00  0.00           O  
HETATM  139  O6B BDP P   7      -1.886  -0.364   3.042  1.00  0.00           O  
HETATM  140  H1  BDP P   7      -3.177  -4.416   0.825  1.00  0.00           H  
HETATM  141  H2  BDP P   7      -4.437  -1.917  -0.436  1.00  0.00           H  
HETATM  142  H3  BDP P   7      -1.751  -3.287  -0.970  1.00  0.00           H  
HETATM  143  H4  BDP P   7      -2.298  -0.584   0.336  1.00  0.00           H  
HETATM  144  H5  BDP P   7      -1.326  -3.229   1.555  1.00  0.00           H  
HETATM  145  C1  NAG P   8       0.000   0.000   0.000  1.00  0.00           C  
HETATM  146  C2  NAG P   8       1.512   0.000   0.000  1.00  0.00           C  
HETATM  147  C3  NAG P   8       2.051   1.414   0.000  1.00  0.00           C  
HETATM  148  C4  NAG P   8       1.426   2.217  -1.125  1.00  0.00           C  
HETATM  149  C5  NAG P   8      -0.087   2.140  -1.064  1.00  0.00           C  
HETATM  150  C6  NAG P   8      -0.726   2.889  -2.225  1.00  0.00           C  
HETATM  151  C7  NAG P   8       2.927  -1.670   1.137  1.00  0.00           C  
HETATM  152  C8  NAG P   8       3.215  -2.285   2.508  1.00  0.00           C  
HETATM  153  N2  NAG P   8       1.968  -0.719   1.187  1.00  0.00           N  
HETATM  154  O3  NAG P   8       3.453   1.373  -0.172  1.00  0.00           O  
HETATM  155  O4  NAG P   8       1.825   3.569  -1.018  1.00  0.00           O  
HETATM  156  O5  NAG P   8      -0.482   0.769  -1.102  1.00  0.00           O  
HETATM  157  O6  NAG P   8      -2.133   2.808  -2.130  1.00  0.00           O  
HETATM  158  O7  NAG P   8       3.526  -2.031   0.131  1.00  0.00           O  
HETATM  159  H1  NAG P   8      -0.381   0.475   0.923  1.00  0.00           H  
HETATM  160  H2  NAG P   8       1.860  -0.537  -0.897  1.00  0.00           H  
HETATM  161  H3  NAG P   8       1.816   1.886   0.966  1.00  0.00           H  
HETATM  162  H4  NAG P   8       1.765   1.822  -2.096  1.00  0.00           H  
HETATM  163  H5  NAG P   8      -0.450   2.548  -0.107  1.00  0.00           H  
HETATM  164  H61 NAG P   8      -0.392   2.478  -3.190  1.00  0.00           H  
HETATM  165  H62 NAG P   8      -0.428   3.948  -2.215  1.00  0.00           H  
HETATM  166  H81 NAG P   8       4.054  -2.994   2.449  1.00  0.00           H  
HETATM  167  H82 NAG P   8       3.477  -1.507   3.240  1.00  0.00           H  
HETATM  168  H83 NAG P   8       2.335  -2.827   2.885  1.00  0.00           H  
HETATM  169  HN2 NAG P   8       1.547  -0.505   2.068  1.00  0.00           H  
CONECT    1    2   10   12   14                                                 
CONECT    2    1    3    7   15                                                 
CONECT    3    2    4    8   16                                                 
CONECT    4    3    5    9   17                                                 
CONECT    5    4    6   10   18                                                 
CONECT    6    5   11   13                                                      
CONECT    7    2                                                                
CONECT    8    3                                                                
CONECT    9    4   19                                                           
CONECT   10    1    5                                                           
CONECT   11    6                                                                
CONECT   12    1                                                                
CONECT   13    6                                                                
CONECT   14    1                                                                
CONECT   15    2                                                                
CONECT   16    3                                                                
CONECT   17    4                                                                
CONECT   18    5                                                                
CONECT   19    9   20   30   33                                                 
CONECT   20   19   21   27   34                                                 
CONECT   21   20   22   28   35                                                 
CONECT   22   21   23   29   36                                                 
CONECT   23   22   24   30   37                                                 
CONECT   24   23   31   38   39                                                 
CONECT   25   26   27   32                                                      
CONECT   26   25   40   41   42                                                 
CONECT   27   20   25   43                                                      
CONECT   28   21   44                                                           
CONECT   29   22                                                                
CONECT   30   19   23                                                           
CONECT   31   24                                                                
CONECT   32   25                                                                
CONECT   33   19                                                                
CONECT   34   20                                                                
CONECT   35   21                                                                
CONECT   36   22                                                                
CONECT   37   23                                                                
CONECT   38   24                                                                
CONECT   39   24                                                                
CONECT   40   26                                                                
CONECT   41   26                                                                
CONECT   42   26                                                                
CONECT   43   27                                                                
CONECT   44   28   45   53   56                                                 
CONECT   45   44   46   50   57                                                 
CONECT   46   45   47   51   58                                                 
CONECT   47   46   48   52   59                                                 
CONECT   48   47   49   53   60                                                 
CONECT   49   48   54   55                                                      
CONECT   50   45                                                                
CONECT   51   46                                                                
CONECT   52   47   61                                                           
CONECT   53   44   48                                                           
CONECT   54   49                                                                
CONECT   55   49                                                                
CONECT   56   44                                                                
CONECT   57   45                                                                
CONECT   58   46                                                                
CONECT   59   47                                                                
CONECT   60   48                                                                
CONECT   61   52   62   72   75                                                 
CONECT   62   61   63   69   76                                                 
CONECT   63   62   64   70   77                                                 
CONECT   64   63   65   71   78                                                 
CONECT   65   64   66   72   79                                                 
CONECT   66   65   73   80   81                                                 
CONECT   67   68   69   74                                                      
CONECT   68   67   82   83   84                                                 
CONECT   69   62   67   85                                                      
CONECT   70   63   86                                                           
CONECT   71   64                                                                
CONECT   72   61   65                                                           
CONECT   73   66                                                                
CONECT   74   67                                                                
CONECT   75   61                                                                
CONECT   76   62                                                                
CONECT   77   63                                                                
CONECT   78   64                                                                
CONECT   79   65                                                                
CONECT   80   66                                                                
CONECT   81   66                                                                
CONECT   82   68                                                                
CONECT   83   68                                                                
CONECT   84   68                                                                
CONECT   85   69                                                                
CONECT   86   70   87   95   98                                                 
CONECT   87   86   88   92   99                                                 
CONECT   88   87   89   93  100                                                 
CONECT   89   88   90   94  101                                                 
CONECT   90   89   91   95  102                                                 
CONECT   91   90   96   97                                                      
CONECT   92   87                                                                
CONECT   93   88                                                                
CONECT   94   89  103                                                           
CONECT   95   86   90                                                           
CONECT   96   91                                                                
CONECT   97   91                                                                
CONECT   98   86                                                                
CONECT   99   87                                                                
CONECT  100   88                                                                
CONECT  101   89                                                                
CONECT  102   90                                                                
CONECT  103   94  104  114  117                                                 
CONECT  104  103  105  111  118                                                 
CONECT  105  104  106  112  119                                                 
CONECT  106  105  107  113  120                                                 
CONECT  107  106  108  114  121                                                 
CONECT  108  107  115  122  123                                                 
CONECT  109  110  111  116                                                      
CONECT  110  109  124  125  126                                                 
CONECT  111  104  109  127                                                      
CONECT  112  105  128                                                           
CONECT  113  106                                                                
CONECT  114  103  107                                                           
CONECT  115  108                                                                
CONECT  116  109                                                                
CONECT  117  103                                                                
CONECT  118  104                                                                
CONECT  119  105                                                                
CONECT  120  106                                                                
CONECT  121  107                                                                
CONECT  122  108                                                                
CONECT  123  108                                                                
CONECT  124  110                                                                
CONECT  125  110                                                                
CONECT  126  110                                                                
CONECT  127  111                                                                
CONECT  128  112  129  137  140                                                 
CONECT  129  128  130  134  141                                                 
CONECT  130  129  131  135  142                                                 
CONECT  131  130  132  136  143                                                 
CONECT  132  131  133  137  144                                                 
CONECT  133  132  138  139                                                      
CONECT  134  129                                                                
CONECT  135  130                                                                
CONECT  136  131  145                                                           
CONECT  137  128  132                                                           
CONECT  138  133                                                                
CONECT  139  133                                                                
CONECT  140  128                                                                
CONECT  141  129                                                                
CONECT  142  130                                                                
CONECT  143  131                                                                
CONECT  144  132                                                                
CONECT  145  136  146  156  159                                                 
CONECT  146  145  147  153  160                                                 
CONECT  147  146  148  154  161                                                 
CONECT  148  147  149  155  162                                                 
CONECT  149  148  150  156  163                                                 
CONECT  150  149  157  164  165                                                 
CONECT  151  152  153  158                                                      
CONECT  152  151  166  167  168                                                 
CONECT  153  146  151  169                                                      
CONECT  154  147                                                                
CONECT  155  148                                                                
CONECT  156  145  149                                                           
CONECT  157  150                                                                
CONECT  158  151                                                                
CONECT  159  145                                                                
CONECT  160  146                                                                
CONECT  161  147                                                                
CONECT  162  148                                                                
CONECT  163  149                                                                
CONECT  164  150                                                                
CONECT  165  150                                                                
CONECT  166  152                                                                
CONECT  167  152                                                                
CONECT  168  152                                                                
CONECT  169  153                                                                
MASTER       97    0    8    0    0    0    0    6  105    0  169    0          
END                                                                             
