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Database: PDB
Entry: 5UVX
LinkDB: 5UVX
Original site: 5UVX 
HEADER    SIGNALING PROTEIN/INHIBITOR             20-FEB-17   5UVX              
TITLE     BRD4 BROMODOMAIN 2 WITH A-1359643                                     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: BROMODOMAIN-CONTAINING PROTEIN 4;                          
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: RESIDUES 352-457;                                          
COMPND   5 SYNONYM: PROTEIN HUNK1;                                              
COMPND   6 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: BRD4, HUNK1;                                                   
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    HELIX BUNDLE, SIGNALING PROTEIN-INHIBITOR COMPLEX                     
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.H.PARK                                                              
REVDAT   2   06-MAR-24 5UVX    1       REMARK                                   
REVDAT   1   21-JUN-17 5UVX    0                                                
JRNL        AUTH   C.H.PARK                                                     
JRNL        TITL   BRD4 BROMODOMAIN 2 WITH A-1359643                            
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.53 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.11.7                                        
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,              
REMARK   3               : WOMACK,MATTHEWS,TEN EYCK,TRONRUD                     
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.53                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 48.50                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 40887                          
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 + TEST SET)  : 0.182                          
REMARK   3   R VALUE            (WORKING SET)  : 0.181                          
REMARK   3   FREE R VALUE                      : 0.197                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 4.950                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 2025                           
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : 0.020                          
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : 20                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.53                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 1.57                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.93                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2968                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2300                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2840                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2300                   
REMARK   3   BIN FREE R VALUE                        : 0.2430                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.31                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 128                      
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : 0.000                    
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1745                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 58                                      
REMARK   3   SOLVENT ATOMS            : 283                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 25.04                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 30.61                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -7.22210                                             
REMARK   3    B22 (A**2) : 1.99390                                              
REMARK   3    B33 (A**2) : 5.22820                                              
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) : 0.200               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.076               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.072               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.070               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.068               
REMARK   3                                                                      
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797                
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601     
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.957                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.955                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 1893   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 2572   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 652    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 41     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 296    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 1893   ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : NULL   ; NULL   ; NULL                
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 217    ; 5.000  ; SEMIHARMONIC        
REMARK   3    SUM OF OCCUPANCIES        : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY DISTANCES         : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY ANGLES            : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY TORSION           : NULL   ; NULL   ; NULL                
REMARK   3    IDEAL-DIST CONTACT TERM   : 2444   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 0.92                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 2.77                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 15.17                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5UVX COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-FEB-17.                  
REMARK 100 THE DEPOSITION ID IS D_1000225714.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 30-MAR-16                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 17-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0                                
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS3 6M                
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS 2.11.7                         
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 41039                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.530                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 48.500                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 6.400                              
REMARK 200  R MERGE                    (I) : 0.04600                            
REMARK 200  R SYM                      (I) : 0.04600                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 20.0000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL                         
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 53.67                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.65                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PROTEIN BUFFER : 10 MM HEPES PH 7.5      
REMARK 280  100 MM NACL 5 MM DTT CRYSTALLIZATION : 15 % (V/V) ETHANOL TRIS      
REMARK 280  PH 7.0, VAPOR DIFFUSION, TEMPERATURE 277K                           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
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 -1.000000  0.000000  0.000000       28.06750            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       36.40400            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       32.52900            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       36.40400            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       28.06750            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       32.52900            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
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                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     SER A   349                                                      
REMARK 465     SER B   349                                                      
REMARK 465     HIS B   350                                                      
REMARK 465     MET B   351                                                      
REMARK 465     GLU B   352                                                      
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 8NM A 501                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 8NM B 501                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 5UVS   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5UVU   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5UVT   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5UVV   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5UVZ   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5UVY   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5UVW   RELATED DB: PDB                                   
DBREF  5UVX A  352   457  UNP    O60885   BRD4_HUMAN     352    457             
DBREF  5UVX B  352   457  UNP    O60885   BRD4_HUMAN     352    457             
SEQADV 5UVX SER A  349  UNP  O60885              EXPRESSION TAG                 
SEQADV 5UVX HIS A  350  UNP  O60885              EXPRESSION TAG                 
SEQADV 5UVX MET A  351  UNP  O60885              EXPRESSION TAG                 
SEQADV 5UVX SER B  349  UNP  O60885              EXPRESSION TAG                 
SEQADV 5UVX HIS B  350  UNP  O60885              EXPRESSION TAG                 
SEQADV 5UVX MET B  351  UNP  O60885              EXPRESSION TAG                 
SEQRES   1 A  109  SER HIS MET GLU GLN LEU LYS CYS CYS SER GLY ILE LEU          
SEQRES   2 A  109  LYS GLU MET PHE ALA LYS LYS HIS ALA ALA TYR ALA TRP          
SEQRES   3 A  109  PRO PHE TYR LYS PRO VAL ASP VAL GLU ALA LEU GLY LEU          
SEQRES   4 A  109  HIS ASP TYR CYS ASP ILE ILE LYS HIS PRO MET ASP MET          
SEQRES   5 A  109  SER THR ILE LYS SER LYS LEU GLU ALA ARG GLU TYR ARG          
SEQRES   6 A  109  ASP ALA GLN GLU PHE GLY ALA ASP VAL ARG LEU MET PHE          
SEQRES   7 A  109  SER ASN CYS TYR LYS TYR ASN PRO PRO ASP HIS GLU VAL          
SEQRES   8 A  109  VAL ALA MET ALA ARG LYS LEU GLN ASP VAL PHE GLU MET          
SEQRES   9 A  109  ARG PHE ALA LYS MET                                          
SEQRES   1 B  109  SER HIS MET GLU GLN LEU LYS CYS CYS SER GLY ILE LEU          
SEQRES   2 B  109  LYS GLU MET PHE ALA LYS LYS HIS ALA ALA TYR ALA TRP          
SEQRES   3 B  109  PRO PHE TYR LYS PRO VAL ASP VAL GLU ALA LEU GLY LEU          
SEQRES   4 B  109  HIS ASP TYR CYS ASP ILE ILE LYS HIS PRO MET ASP MET          
SEQRES   5 B  109  SER THR ILE LYS SER LYS LEU GLU ALA ARG GLU TYR ARG          
SEQRES   6 B  109  ASP ALA GLN GLU PHE GLY ALA ASP VAL ARG LEU MET PHE          
SEQRES   7 B  109  SER ASN CYS TYR LYS TYR ASN PRO PRO ASP HIS GLU VAL          
SEQRES   8 B  109  VAL ALA MET ALA ARG LYS LEU GLN ASP VAL PHE GLU MET          
SEQRES   9 B  109  ARG PHE ALA LYS MET                                          
HET    8NM  A 501      48                                                       
HET    8NM  B 501      48                                                       
HETNAM     8NM N-[3-(6-METHYL-7-OXO-6,7-DIHYDRO-1H-PYRROLO[2,3-                 
HETNAM   2 8NM  C]PYRIDIN-4-YL)-4-PHENOXYPHENYL]METHANESULFONAMIDE              
FORMUL   3  8NM    2(C21 H19 N3 O4 S)                                           
FORMUL   5  HOH   *283(H2 O)                                                    
HELIX    1 AA1 HIS A  350  PHE A  365  1                                  16    
HELIX    2 AA2 ALA A  366  LYS A  368  5                                   3    
HELIX    3 AA3 HIS A  369  TRP A  374  1                                   6    
HELIX    4 AA4 PRO A  375  TYR A  377  5                                   3    
HELIX    5 AA5 ASP A  381  GLY A  386  1                                   6    
HELIX    6 AA6 ASP A  389  ILE A  394  1                                   6    
HELIX    7 AA7 ASP A  399  ALA A  409  1                                  11    
HELIX    8 AA8 ASP A  414  ASN A  433  1                                  20    
HELIX    9 AA9 HIS A  437  ALA A  455  1                                  19    
HELIX   10 AB1 LEU B  354  PHE B  365  1                                  12    
HELIX   11 AB2 ALA B  366  LYS B  368  5                                   3    
HELIX   12 AB3 HIS B  369  TRP B  374  1                                   6    
HELIX   13 AB4 PRO B  375  TYR B  377  5                                   3    
HELIX   14 AB5 ASP B  381  GLY B  386  1                                   6    
HELIX   15 AB6 ASP B  389  ILE B  394  1                                   6    
HELIX   16 AB7 ASP B  399  ALA B  409  1                                  11    
HELIX   17 AB8 ASP B  414  ASN B  433  1                                  20    
HELIX   18 AB9 HIS B  437  LYS B  456  1                                  20    
SITE     1 AC1 15 TRP A 374  PRO A 375  PHE A 376  LYS A 378                    
SITE     2 AC1 15 PRO A 379  VAL A 380  ASP A 381  LEU A 385                    
SITE     3 AC1 15 LEU A 387  ASN A 433  HIS A 437  MET A 442                    
SITE     4 AC1 15 HOH A 604  ASP B 436  HOH B 601                               
SITE     1 AC2 12 TRP A 374  TRP B 374  PRO B 375  PHE B 376                    
SITE     2 AC2 12 LYS B 378  PRO B 379  VAL B 380  ASP B 381                    
SITE     3 AC2 12 LEU B 385  ASN B 433  MET B 442  HOH B 606                    
CRYST1   56.135   65.058   72.808  90.00  90.00  90.00 P 21 21 21    8          
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      0.017814  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.015371  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013735        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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