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Database: PDB
Entry: 1BSY
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Original site: 1BSY 
HEADER    TRANSPORT                               31-AUG-98   1BSY              
TITLE     STRUCTURAL BASIS OF THE TANFORD TRANSITION OF BOVINE BETA-            
TITLE    2 LACTOGLOBULIN FROM CRYSTAL STRUCTURES AT THREE PH VALUES;            
TITLE    3 PH 7.1                                                               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: BETA-LACTOGLOBULIN;                                        
COMPND   3 CHAIN: A                                                             
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: BOS TAURUS;                                     
SOURCE   3 ORGANISM_COMMON: CATTLE;                                             
SOURCE   4 ORGANISM_TAXID: 9913;                                                
SOURCE   5 VARIANT: VARIANT A;                                                  
SOURCE   6 SECRETION: MILK                                                      
KEYWDS    TRANSPORT, BETA-LACTOGLOBULIN, PH-DEPENDENT CONFORMATION,             
KEYWDS   2 LOOP MOVEMENT, TANFORD TRANSITION, CRYSTAL STRUCTURE                 
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    B.Y.QIN,M.C.BEWLEY,L.K.CREAMER,E.N.BAKER,G.B.JAMESON                  
REVDAT   3   24-FEB-09 1BSY    1       VERSN                                    
REVDAT   2   16-FEB-99 1BSY    1       SOURCE COMPND REMARK DBREF               
REVDAT   2 2                   1       SEQADV JRNL   KEYWDS HEADER              
REVDAT   1   27-JAN-99 1BSY    0                                                
JRNL        AUTH   B.Y.QIN,M.C.BEWLEY,L.K.CREAMER,H.M.BAKER,E.N.BAKER,          
JRNL        AUTH 2 G.B.JAMESON                                                  
JRNL        TITL   STRUCTURAL BASIS OF THE TANFORD TRANSITION OF                
JRNL        TITL 2 BOVINE BETA-LACTOGLOBULIN.                                   
JRNL        REF    BIOCHEMISTRY                  V.  37 14014 1998              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   9760236                                                      
JRNL        DOI    10.1021/BI981016T                                            
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   B.Y.QIN                                                      
REMARK   1  TITL   STRUCTURE DETERMINATION OF BOVINE                            
REMARK   1  TITL 2 BETA-LACTOGLOBULIN VARIANTS A AND B                          
REMARK   1  REF    THESIS, MASSEY UNIVERSITY                  1998              
REMARK   1  PUBL   PALMERSTON NORTH, N.Z. : MASSEY UNIVERSITY (THESIS)          
REMARK   1  REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.24 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR 3.851                                         
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.24                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 15.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 100000.000                     
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0100                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 90.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 8695                           
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.234                           
REMARK   3   FREE R VALUE                     : 0.279                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.690                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 576                             
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.010                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 8                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.24                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.34                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 81.48                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 910                          
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3700                       
REMARK   3   BIN FREE R VALUE                    : 0.3600                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 6.00                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 58                           
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.050                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1286                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 62                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 54.70                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 50.50                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.00000                                              
REMARK   3    B22 (A**2) : 0.00000                                              
REMARK   3    B33 (A**2) : 0.00000                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.43                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.88                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : NULL                            
REMARK   3   BOND ANGLES            (DEGREES) : NULL                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1BSY COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 08-MAY-97                          
REMARK 200  TEMPERATURE           (KELVIN) : 298                                
REMARK 200  PH                             : 7.1                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU RUH2R                       
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NI                                 
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU                             
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 9293                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.240                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 15.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.4                               
REMARK 200  DATA REDUNDANCY                : 3.070                              
REMARK 200  R MERGE                    (I) : 0.03800                            
REMARK 200  R SYM                      (I) : 0.03800                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 24.1000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.24                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.28                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 95.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.07                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.54000                            
REMARK 200  R SYM FOR SHELL            (I) : 0.03800                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.000                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: NULL                                           
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL                         
REMARK 200 SOFTWARE USED: X-PLOR 3.851                                          
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: DATA WERE COLLECTED USING OSCILLATION METHOD                 
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 35.00                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.62                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PH 7.1                                   
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 32 2 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+2/3                                            
REMARK 290       3555   -X+Y,-X,Z+1/3                                           
REMARK 290       4555   Y,X,-Z                                                  
REMARK 290       5555   X-Y,-Y,-Z+1/3                                           
REMARK 290       6555   -X,-X+Y,-Z+2/3                                          
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       74.94000            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       37.47000            
REMARK 290   SMTRY1   4 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   5  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       37.47000            
REMARK 290   SMTRY1   6 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       74.94000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
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: DIMERIC                           
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 350   BIOMT1   2  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000       37.47000            
REMARK 450                                                                      
REMARK 450 SOURCE                                                               
REMARK 450                                                                      
REMARK 450 ISOLATED FIRST FROM COW'S MILK IN 1934                               
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    ILE A   2      -42.07   -142.11                                   
REMARK 500    ASP A  33      -83.14    -29.20                                   
REMARK 500    ASN A  63      -97.18    -96.47                                   
REMARK 500    ASP A  64       35.34   -150.20                                   
REMARK 500    ALA A  86     -157.44    160.33                                   
REMARK 500    THR A  97      139.95   -178.83                                   
REMARK 500    TYR A  99      -37.61     70.60                                   
REMARK 500    PRO A 113      -74.53    -62.32                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 169        DISTANCE =  5.37 ANGSTROMS                       
REMARK 525    HOH A 172        DISTANCE =  7.45 ANGSTROMS                       
REMARK 525    HOH A 179        DISTANCE =  5.24 ANGSTROMS                       
REMARK 525    HOH A 180        DISTANCE = 10.50 ANGSTROMS                       
REMARK 525    HOH A 181        DISTANCE =  6.63 ANGSTROMS                       
REMARK 525    HOH A 225        DISTANCE =  6.22 ANGSTROMS                       
DBREF  1BSY A    1   162  UNP    P02754   LACB_BOVIN      17    178             
SEQADV 1BSY ASP A   64  UNP  P02754    GLY    80 SEE REMARK 999                 
SEQADV 1BSY VAL A  118  UNP  P02754    ALA   134 SEE REMARK 999                 
SEQRES   1 A  162  LEU ILE VAL THR GLN THR MET LYS GLY LEU ASP ILE GLN          
SEQRES   2 A  162  LYS VAL ALA GLY THR TRP TYR SER LEU ALA MET ALA ALA          
SEQRES   3 A  162  SER ASP ILE SER LEU LEU ASP ALA GLN SER ALA PRO LEU          
SEQRES   4 A  162  ARG VAL TYR VAL GLU GLU LEU LYS PRO THR PRO GLU GLY          
SEQRES   5 A  162  ASP LEU GLU ILE LEU LEU GLN LYS TRP GLU ASN ASP GLU          
SEQRES   6 A  162  CYS ALA GLN LYS LYS ILE ILE ALA GLU LYS THR LYS ILE          
SEQRES   7 A  162  PRO ALA VAL PHE LYS ILE ASP ALA LEU ASN GLU ASN LYS          
SEQRES   8 A  162  VAL LEU VAL LEU ASP THR ASP TYR LYS LYS TYR LEU LEU          
SEQRES   9 A  162  PHE CYS MET GLU ASN SER ALA GLU PRO GLU GLN SER LEU          
SEQRES  10 A  162  VAL CYS GLN CYS LEU VAL ARG THR PRO GLU VAL ASP ASP          
SEQRES  11 A  162  GLU ALA LEU GLU LYS PHE ASP LYS ALA LEU LYS ALA LEU          
SEQRES  12 A  162  PRO MET HIS ILE ARG LEU SER PHE ASN PRO THR GLN LEU          
SEQRES  13 A  162  GLU GLU GLN CYS HIS ILE                                      
FORMUL   2  HOH   *59(H2 O)                                                     
HELIX    1   1 ILE A   12  VAL A   15  5                                   4    
HELIX    2   2 ILE A   29  LEU A   32  1                                   4    
HELIX    3   3 ASP A  130  LYS A  141  1                                  12    
HELIX    4   4 PRO A  153  LEU A  156  1                                   4    
SHEET    1   A 6 ILE A 147  SER A 150  0                                        
SHEET    2   A 6 TYR A  20  ALA A  26 -1  N  ALA A  26   O  ILE A 147           
SHEET    3   A 6 VAL A 118  VAL A 123 -1  N  VAL A 123   O  TYR A  20           
SHEET    4   A 6 TYR A 102  ASN A 109 -1  N  MET A 107   O  VAL A 118           
SHEET    5   A 6 ASN A  90  THR A  97 -1  N  ASP A  96   O  LEU A 104           
SHEET    6   A 6 VAL A  81  ILE A  84 -1  N  ILE A  84   O  ASN A  90           
SHEET    1   B 3 CYS A  66  ALA A  73  0                                        
SHEET    2   B 3 LEU A  54  TRP A  61 -1  N  LYS A  60   O  ALA A  67           
SHEET    3   B 3 VAL A  41  PRO A  48 -1  N  LYS A  47   O  GLU A  55           
SSBOND   1 CYS A   66    CYS A  160                          1555   1555  2.04  
SSBOND   2 CYS A  106    CYS A  119                          1555   1555  2.02  
CRYST1   53.960   53.960  112.410  90.00  90.00 120.00 P 32 2 1      6          
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      0.018532  0.010700  0.000000        0.00000                         
SCALE2      0.000000  0.021399  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.008896        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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