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Database: PDB
Entry: 2MRJ
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Original site: 2MRJ 
HEADER    TRANSFERASE                             09-JUL-14   2MRJ              
TITLE     STRUCTURE OF FYN PROTEIN SH2 BOUND                                    
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TYROSINE-PROTEIN KINASE FYN;                               
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 149-248;                                      
COMPND   5 SYNONYM: PROTO-ONCOGENE SYN, PROTO-ONCOGENE C-FYN, SRC-LIKE KINASE,  
COMPND   6 SLK, P59-FYN;                                                        
COMPND   7 EC: 2.7.10.2;                                                        
COMPND   8 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: FYN;                                                           
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR: PET15B                                     
KEYWDS    FYN KINASE, SRC KINASE, SH2 DOMAIN, TRANSFERASE                       
EXPDTA    SOLUTION NMR                                                          
NUMMDL    18                                                                    
AUTHOR    R.HUCULECI,L.BUTS,T.LENAERTS,N.VAN NULAND                             
REVDAT   4   14-DEC-16 2MRJ    1       JRNL                                     
REVDAT   3   26-OCT-16 2MRJ    1       JRNL                                     
REVDAT   2   27-APR-16 2MRJ    1       SEQADV SEQRES                            
REVDAT   1   15-JUL-15 2MRJ    0                                                
JRNL        AUTH   R.HUCULECI,E.CILIA,A.LYCZEK,L.BUTS,K.HOUBEN,M.A.SEELIGER,    
JRNL        AUTH 2 N.VAN NULAND,T.LENAERTS                                      
JRNL        TITL   DYNAMICALLY COUPLED RESIDUES WITHIN THE SH2 DOMAIN OF FYN    
JRNL        TITL 2 ARE KEY TO UNLOCKING ITS ACTIVITY.                           
JRNL        REF    STRUCTURE                     V.  24  1947 2016              
JRNL        REFN                   ISSN 0969-2126                               
JRNL        PMID   27692963                                                     
JRNL        DOI    10.1016/J.STR.2016.08.016                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ         
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: RECOORD WATER REFINEMENT PROTOCOL         
REMARK   4                                                                      
REMARK   4 2MRJ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 13-AUG-14.                  
REMARK 100 THE RCSB ID CODE IS RCSB103966.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 6.50                               
REMARK 210  IONIC STRENGTH                 : 0                                  
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 1 MM [U-99% 13C; U-99% 15N]        
REMARK 210                                   FYNSH2 BOUND, 93% H2O/7% D2O       
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 2D 1H-13C HSQC;    
REMARK 210                                   2D 1H-1H TOCSY; 2D 1H-1H NOESY;    
REMARK 210                                   3D CBCA(CO)NH; 3D C(CO)NH; 3D      
REMARK 210                                   HNCO; 3D HNCACB; 3D HBHA(CO)NH;    
REMARK 210                                   3D H(CCO)NH; 3D 1H-15N NOESY; 3D   
REMARK 210                                   1H-13C NOESY                       
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ; 800 MHZ                   
REMARK 210  SPECTROMETER MODEL             : VARIAN NMR SYSTEMS                 
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NMRPIPE, CCPNMR, TALOS, CYANA      
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 18                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST ENERGY  
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: NULL                                                         
REMARK 215                                                                      
REMARK 215 NMR STUDY                                                            
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION           
REMARK 215 NMR DATA.  PROTEIN DATA BANK CONVENTIONS REQUIRE THAT                
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON              
REMARK 215 THESE RECORDS ARE MEANINGLESS.                                       
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER;                   
REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                            
REMARK 465   MODELS 1-18                                                        
REMARK 465     RES C SSSEQI                                                     
REMARK 465     SER A   137                                                      
REMARK 465     SER A   138                                                      
REMARK 465     GLY A   139                                                      
REMARK 465     LEU A   140                                                      
REMARK 465     VAL A   141                                                      
REMARK 465     PRO A   142                                                      
REMARK 465     ARG A   143                                                      
REMARK 465     GLY A   144                                                      
REMARK 465     SER A   145                                                      
REMARK 465     HIS A   146                                                      
REMARK 465     MET A   147                                                      
REMARK 465     GLU A   148                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   HZ3  LYS A   153     OE2  GLU A   177              1.57            
REMARK 500   OD1  ASP A   191     HG   CYS A   239              1.60            
REMARK 500  HH12  ARG A   170     OD1  ASP A   191              1.60            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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  1 PRO A 245   N     PRO A 245   CA     -0.112                       
REMARK 500  2 PRO A 245   N     PRO A 245   CA     -0.103                       
REMARK 500  4 PRO A 245   N     PRO A 245   CA     -0.119                       
REMARK 500  5 PRO A 245   N     PRO A 245   CA     -0.107                       
REMARK 500 17 PRO A 245   N     PRO A 245   CA     -0.107                       
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 18 ALA A 159   N   -  CA  -  CB  ANGL. DEV. =  10.1 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  1 TYR A 150      140.91    -38.41                                   
REMARK 500  1 ARG A 170      136.30    -38.32                                   
REMARK 500  1 ASP A 194       -2.11     70.07                                   
REMARK 500  1 ASP A 198      106.37   -171.08                                   
REMARK 500  1 ALA A 219       80.42   -161.83                                   
REMARK 500  2 TYR A 150      142.11    -39.99                                   
REMARK 500  2 TYR A 185     -168.55   -160.81                                   
REMARK 500  2 ASP A 198      138.61    173.61                                   
REMARK 500  2 HIS A 199      166.77    176.29                                   
REMARK 500  3 TYR A 150      142.00    -37.75                                   
REMARK 500  3 ASP A 198      116.92   -176.31                                   
REMARK 500  4 TYR A 150      141.66    -39.27                                   
REMARK 500  4 ASP A 198      113.81    179.92                                   
REMARK 500  4 HIS A 199      168.04    177.44                                   
REMARK 500  4 HIS A 247      135.08    -31.09                                   
REMARK 500  5 TYR A 150      142.17    -37.02                                   
REMARK 500  5 ASP A 198      112.61   -168.16                                   
REMARK 500  5 HIS A 199      157.40    179.60                                   
REMARK 500  5 LEU A 242       61.58   -100.88                                   
REMARK 500  6 TYR A 150      141.50    -38.58                                   
REMARK 500  6 ASP A 194       -2.70     71.75                                   
REMARK 500  6 ASP A 198      113.38   -172.14                                   
REMARK 500  6 HIS A 199      168.17    178.31                                   
REMARK 500  7 TYR A 150      142.24    -38.24                                   
REMARK 500  7 ASP A 194       -2.56     69.89                                   
REMARK 500  7 ASP A 198      100.09    179.91                                   
REMARK 500  8 TYR A 150      141.72    -38.88                                   
REMARK 500  8 ASP A 198      139.19    179.72                                   
REMARK 500  8 HIS A 199      164.44    165.67                                   
REMARK 500  8 ALA A 219       73.66   -165.31                                   
REMARK 500  9 TYR A 150      141.20    -38.26                                   
REMARK 500  9 SER A 165      -73.23    -74.79                                   
REMARK 500  9 ASP A 198       18.97   -151.96                                   
REMARK 500  9 LEU A 242       61.94   -101.04                                   
REMARK 500 10 TYR A 150      141.59    -39.92                                   
REMARK 500 10 MET A 195      -57.50   -120.51                                   
REMARK 500 10 ASP A 198      143.14    169.36                                   
REMARK 500 10 HIS A 199      169.57    161.42                                   
REMARK 500 11 TYR A 150      141.97    -39.12                                   
REMARK 500 11 ASP A 198      107.71   -172.22                                   
REMARK 500 11 LEU A 242       60.71   -103.36                                   
REMARK 500 12 TYR A 150      142.16    -38.20                                   
REMARK 500 12 ASP A 198      101.77   -178.84                                   
REMARK 500 12 CYS A 246      113.14    -35.56                                   
REMARK 500 13 TYR A 150      141.78    -37.88                                   
REMARK 500 13 ASP A 198      107.15    176.36                                   
REMARK 500 14 TYR A 150      141.32    -36.75                                   
REMARK 500 14 ASP A 194       -1.31     77.42                                   
REMARK 500 14 ASP A 198      108.35   -174.14                                   
REMARK 500 15 TYR A 150      142.64    -38.88                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS      61 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500  4 ARG A 176         0.09    SIDE CHAIN                              
REMARK 500  7 ARG A 234         0.08    SIDE CHAIN                              
REMARK 500  9 ARG A 206         0.07    SIDE CHAIN                              
REMARK 500 11 ARG A 234         0.07    SIDE CHAIN                              
REMARK 500 18 ARG A 156         0.11    SIDE CHAIN                              
REMARK 500 18 ARG A 161         0.09    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR                        
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE                                    
REMARK 500 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,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500  M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                 
REMARK 500  2 TRP A 192        24.2      L          L   OUTSIDE RANGE           
REMARK 500 18 HIS A 199        24.2      L          L   OUTSIDE RANGE           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 17368   RELATED DB: BMRB                                 
REMARK 900 FYN SH2 FREE STATE                                                   
REMARK 900 RELATED ID: 17369   RELATED DB: BMRB                                 
REMARK 900 FYN SH2 IN COMPLEX WITH THE HIGH AFFINITY PHOSPHORILATED             
REMARK 900 PEPTIDE                                                              
REMARK 900 RELATED ID: 2MQI   RELATED DB: PDB                                   
REMARK 900 FYN SH2 FREE STATE                                                   
REMARK 900 RELATED ID: 25081   RELATED DB: BMRB                                 
DBREF  2MRJ A  148   248  UNP    P06241   FYN_HUMAN      148    248             
SEQADV 2MRJ SER A  137  UNP  P06241              EXPRESSION TAG                 
SEQADV 2MRJ SER A  138  UNP  P06241              EXPRESSION TAG                 
SEQADV 2MRJ GLY A  139  UNP  P06241              EXPRESSION TAG                 
SEQADV 2MRJ LEU A  140  UNP  P06241              EXPRESSION TAG                 
SEQADV 2MRJ VAL A  141  UNP  P06241              EXPRESSION TAG                 
SEQADV 2MRJ PRO A  142  UNP  P06241              EXPRESSION TAG                 
SEQADV 2MRJ ARG A  143  UNP  P06241              EXPRESSION TAG                 
SEQADV 2MRJ GLY A  144  UNP  P06241              EXPRESSION TAG                 
SEQADV 2MRJ SER A  145  UNP  P06241              EXPRESSION TAG                 
SEQADV 2MRJ HIS A  146  UNP  P06241              EXPRESSION TAG                 
SEQADV 2MRJ MET A  147  UNP  P06241              EXPRESSION TAG                 
SEQRES   1 A  112  SER SER GLY LEU VAL PRO ARG GLY SER HIS MET GLU TRP          
SEQRES   2 A  112  TYR PHE GLY LYS LEU GLY ARG LYS ASP ALA GLU ARG GLN          
SEQRES   3 A  112  LEU LEU SER PHE GLY ASN PRO ARG GLY THR PHE LEU ILE          
SEQRES   4 A  112  ARG GLU SER GLU THR THR LYS GLY ALA TYR SER LEU SER          
SEQRES   5 A  112  ILE ARG ASP TRP ASP ASP MET LYS GLY ASP HIS VAL LYS          
SEQRES   6 A  112  HIS TYR LYS ILE ARG LYS LEU ASP ASN GLY GLY TYR TYR          
SEQRES   7 A  112  ILE THR THR ARG ALA GLN PHE GLU THR LEU GLN GLN LEU          
SEQRES   8 A  112  VAL GLN HIS TYR SER GLU ARG ALA ALA GLY LEU CYS CYS          
SEQRES   9 A  112  ARG LEU VAL VAL PRO CYS HIS LYS                              
HELIX    1   1 ARG A  156  GLY A  167  1                                  12    
HELIX    2   2 THR A  223  SER A  232  1                                  10    
SHEET    1   A 3 PHE A 173  GLU A 177  0                                        
SHEET    2   A 3 TYR A 185  ILE A 189 -1  O  SER A 186   N  ARG A 176           
SHEET    3   A 3 LYS A 201  LYS A 204 -1  O  LYS A 201   N  ILE A 189           
SHEET    1   B 3 ARG A 206  LYS A 207  0                                        
SHEET    2   B 3 TYR A 213  THR A 216 -1  O  TYR A 214   N  ARG A 206           
SHEET    3   B 3 ALA A 219  PHE A 221 -1  O  PHE A 221   N  TYR A 213           
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                         
MODEL        1                                                                  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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