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Database: PDB
Entry: 2R1T
LinkDB: 2R1T
Original site: 2R1T 
HEADER    PROTEIN BINDING                         23-AUG-07   2R1T              
TITLE     DOPAMINE QUINONE CONJUGATION TO DJ-1                                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: DJ-1;                                                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: ONCOGENE DJ1, PARKINSON DISEASE PROTEIN 7;                  
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 MUTATION: YES;                                                       
COMPND   7 MOL_ID: 2;                                                           
COMPND   8 MOLECULE: DJ-1;                                                      
COMPND   9 CHAIN: B;                                                            
COMPND  10 SYNONYM: ONCOGENE DJ1, PARKINSON DISEASE PROTEIN 7;                  
COMPND  11 ENGINEERED: YES;                                                     
COMPND  12 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 GENE: PARK7;                                                         
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_STRAIN: B834;                                      
SOURCE   7 EXPRESSION_SYSTEM_VECTOR_TYPE: VECTOR;                               
SOURCE   8 EXPRESSION_SYSTEM_VECTOR: PET15B;                                    
SOURCE   9 MOL_ID: 2;                                                           
SOURCE  10 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  11 ORGANISM_COMMON: HUMAN;                                              
SOURCE  12 GENE: PARK7;                                                         
SOURCE  13 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  14 EXPRESSION_SYSTEM_STRAIN: B834;                                      
SOURCE  15 EXPRESSION_SYSTEM_VECTOR_TYPE: VECTOR;                               
SOURCE  16 EXPRESSION_SYSTEM_VECTOR: PET15B                                     
KEYWDS    DJ-1, DOPAMINE QUINONE CONJUGATION, ISOPEPTIDASE, SUMO-1,             
KEYWDS   2 CHAPERONE, CYTOPLASM, DISEASE MUTATION, NUCLEUS, ONCOGENE,           
KEYWDS   3 OXIDATION, PARKINSON DISEASE, PHOSPHORYLATION, POLYMORPHISM,         
KEYWDS   4 UBL CONJUGATION, PROTEIN BINDING                                     
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Z.ZHONGTAO,F.YUE                                                      
REVDAT   2   24-FEB-09 2R1T    1       VERSN                                    
REVDAT   1   26-AUG-08 2R1T    0                                                
JRNL        AUTH   Z.ZHONGTAO,F.YUE                                             
JRNL        TITL   DJ-1 IS A PROISOPEPTIDASE                                    
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.70 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,             
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : NULL                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.70                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 21.79                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 70.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 37025                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
REMARK   3   FREE R VALUE TEST SET SELECTION  : NULL                            
REMARK   3   R VALUE            (WORKING SET) : 0.208                           
REMARK   3   FREE R VALUE                     : 0.236                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 7.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 3752                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
REMARK   3   BIN FREE R VALUE                    : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2761                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 417                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 25.18                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -3.87100                                             
REMARK   3    B22 (A**2) : -3.87100                                             
REMARK   3    B33 (A**2) : 7.74200                                              
REMARK   3    B12 (A**2) : -2.84700                                             
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) : NULL                            
REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
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) : 1.236 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 1.845 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 2.153 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 3.201 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   KSOL        : NULL                                                 
REMARK   3   BSOL        : 61.98                                                
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  : PROTEIN_REP_DYS.PARAM                          
REMARK   3  PARAMETER FILE  2  : DNA-RNA_REP.PARAM                              
REMARK   3  PARAMETER FILE  3  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  4  : ION.PARAM                                      
REMARK   3  PARAMETER FILE  5  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : NULL                                           
REMARK   3  TOPOLOGY FILE  2   : NULL                                           
REMARK   3  TOPOLOGY FILE  3   : NULL                                           
REMARK   3  TOPOLOGY FILE  4   : NULL                                           
REMARK   3  TOPOLOGY FILE  5   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2R1T COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 10-OCT-07.                  
REMARK 100 THE RCSB ID CODE IS RCSB044318.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 22-JUN-07                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 19-BM                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1                                  
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : NULL                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL                                
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 52340                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.700                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 97.0                               
REMARK 200  DATA REDUNDANCY                : 6.000                              
REMARK 200  R MERGE                    (I) : 0.08600                            
REMARK 200  R SYM                      (I) : NULL                               
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: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: CNS                                                   
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 60.78                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.14                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 29% PEG4K, PH 6.5, VAPOR DIFFUSION,      
REMARK 280  HANGING DROP, TEMPERATURE 290K                                      
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 31                             
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+1/3                                            
REMARK 290       3555   -X+Y,-X,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       25.16800            
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       50.33600            
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 2720 ANGSTROM**2                          
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH B   237     O    HOH B   250     3454     2.15            
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    ALA A 106     -112.12     63.88                                   
REMARK 500    ALA B 106     -110.91     63.84                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1J42   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 2R1U   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 2R1V   RELATED DB: PDB                                   
DBREF  2R1T A    2   188  UNP    Q99497   PARK7_HUMAN      2    188             
DBREF  2R1T B    2   188  UNP    Q99497   PARK7_HUMAN      2    188             
SEQADV 2R1T ALA A  106  UNP  Q99497    CYS   106 ENGINEERED                     
SEQADV 2R1T ALA B  106  UNP  Q99497    CYS   106 ENGINEERED                     
SEQRES   1 A  187  ALA SER LYS ARG ALA LEU VAL ILE LEU ALA LYS GLY ALA          
SEQRES   2 A  187  GLU GLU MET GLU THR VAL ILE PRO VAL ASP VAL MET ARG          
SEQRES   3 A  187  ARG ALA GLY ILE LYS VAL THR VAL ALA GLY LEU ALA GLY          
SEQRES   4 A  187  LYS ASP PRO VAL GLN CYS SER ARG ASP VAL VAL ILE CYS          
SEQRES   5 A  187  PRO ASP ALA SER LEU GLU ASP ALA LYS LYS GLU GLY PRO          
SEQRES   6 A  187  TYR ASP VAL VAL VAL LEU PRO GLY GLY ASN LEU GLY ALA          
SEQRES   7 A  187  GLN ASN LEU SER GLU SER ALA ALA VAL LYS GLU ILE LEU          
SEQRES   8 A  187  LYS GLU GLN GLU ASN ARG LYS GLY LEU ILE ALA ALA ILE          
SEQRES   9 A  187  ALA ALA GLY PRO THR ALA LEU LEU ALA HIS GLU ILE GLY          
SEQRES  10 A  187  PHE GLY SER LYS VAL THR THR HIS PRO LEU ALA LYS ASP          
SEQRES  11 A  187  LYS MET MET ASN GLY GLY HIS TYR THR TYR SER GLU ASN          
SEQRES  12 A  187  ARG VAL GLU LYS ASP GLY LEU ILE LEU THR SER ARG GLY          
SEQRES  13 A  187  PRO GLY THR SER PHE GLU PHE ALA LEU ALA ILE VAL GLU          
SEQRES  14 A  187  ALA LEU ASN GLY LYS GLU VAL ALA ALA GLN VAL LYS ALA          
SEQRES  15 A  187  PRO LEU VAL LEU LYS                                          
SEQRES   1 B  187  ALA SER LYS ARG ALA LEU VAL ILE LEU ALA LYS GLY ALA          
SEQRES   2 B  187  GLU GLU MET GLU THR VAL ILE PRO VAL ASP VAL MET ARG          
SEQRES   3 B  187  ARG ALA GLY ILE LYS VAL THR VAL ALA GLY LEU ALA GLY          
SEQRES   4 B  187  LYS ASP PRO VAL GLN CYS SER ARG ASP VAL VAL ILE DYS          
SEQRES   5 B  187  PRO ASP ALA SER LEU GLU ASP ALA LYS LYS GLU GLY PRO          
SEQRES   6 B  187  TYR ASP VAL VAL VAL LEU PRO GLY GLY ASN LEU GLY ALA          
SEQRES   7 B  187  GLN ASN LEU SER GLU SER ALA ALA VAL LYS GLU ILE LEU          
SEQRES   8 B  187  LYS GLU GLN GLU ASN ARG LYS GLY LEU ILE ALA ALA ILE          
SEQRES   9 B  187  ALA ALA GLY PRO THR ALA LEU LEU ALA HIS GLU ILE GLY          
SEQRES  10 B  187  PHE GLY SER LYS VAL THR THR HIS PRO LEU ALA LYS ASP          
SEQRES  11 B  187  LYS MET MET ASN GLY GLY HIS TYR THR TYR SER GLU ASN          
SEQRES  12 B  187  ARG VAL GLU LYS ASP GLY LEU ILE LEU THR SER ARG GLY          
SEQRES  13 B  187  PRO GLY THR SER PHE GLU PHE ALA LEU ALA ILE VAL GLU          
SEQRES  14 B  187  ALA LEU ASN GLY LYS GLU VAL ALA ALA GLN VAL LYS ALA          
SEQRES  15 B  187  PRO LEU VAL LEU LYS                                          
MODRES 2R1T DYS B   53  CYS                                                     
HET    DYS  B  53      17                                                       
HETNAM     DYS S-[5-(2-AMINOETHYL)-2,3-DIHYDROXYPHENYL]-L-CYSTEINE              
FORMUL   2  DYS    C11 H16 N2 O4 S                                              
FORMUL   3  HOH   *417(H2 O)                                                    
HELIX    1   1 GLU A   15  ALA A   29  1                                  15    
HELIX    2   2 LEU A   58  LYS A   62  1                                   5    
HELIX    3   3 LYS A   63  GLY A   65  5                                   3    
HELIX    4   4 GLY A   75  GLU A   84  1                                  10    
HELIX    5   5 SER A   85  ARG A   98  1                                  14    
HELIX    6   6 PRO A  109  HIS A  115  1                                   7    
HELIX    7   7 HIS A  126  LEU A  128  5                                   3    
HELIX    8   8 ALA A  129  ASN A  135  1                                   7    
HELIX    9   9 GLY A  157  GLY A  159  5                                   3    
HELIX   10  10 THR A  160  GLY A  174  1                                  15    
HELIX   11  11 GLY A  174  ALA A  183  1                                  10    
HELIX   12  12 PRO A  184  VAL A  186  5                                   3    
HELIX   13  13 GLU B   15  ALA B   29  1                                  15    
HELIX   14  14 LEU B   58  LYS B   62  1                                   5    
HELIX   15  15 LYS B   63  GLY B   65  5                                   3    
HELIX   16  16 GLY B   75  GLU B   84  1                                  10    
HELIX   17  17 SER B   85  ARG B   98  1                                  14    
HELIX   18  18 PRO B  109  HIS B  115  1                                   7    
HELIX   19  19 HIS B  126  LEU B  128  5                                   3    
HELIX   20  20 ALA B  129  MET B  134  1                                   6    
HELIX   21  21 GLY B  157  GLY B  159  5                                   3    
HELIX   22  22 THR B  160  GLY B  174  1                                  15    
HELIX   23  23 GLY B  174  ALA B  183  1                                  10    
HELIX   24  24 PRO B  184  VAL B  186  5                                   3    
SHEET    1   A 7 ALA A  56  SER A  57  0                                        
SHEET    2   A 7 LYS A  32  GLY A  37  1  N  GLY A  37   O  ALA A  56           
SHEET    3   A 7 ARG A   5  LEU A  10  1  N  LEU A  10   O  ALA A  36           
SHEET    4   A 7 VAL A  69  LEU A  72  1  O  VAL A  71   N  LEU A   7           
SHEET    5   A 7 LEU A 101  ILE A 105  1  O  ALA A 103   N  LEU A  72           
SHEET    6   A 7 ILE A 152  SER A 155  1  O  LEU A 153   N  ILE A 102           
SHEET    7   A 7 VAL A 146  ASP A 149 -1  N  GLU A 147   O  THR A 154           
SHEET    1   B 4 VAL A  44  GLN A  45  0                                        
SHEET    2   B 4 VAL B  51  DYS B  53 -1  O  DYS B  53   N  VAL A  51           
SHEET    3   B 4 VAL B  44  GLN B  45 -1  N  VAL B  44   O  ILE B  52           
SHEET    1   C 2 LYS A 122  VAL A 123  0                                        
SHEET    2   C 2 THR A 140  TYR A 141  1  O  THR A 140   N  VAL A 123           
SHEET    1   D 7 ALA B  56  SER B  57  0                                        
SHEET    2   D 7 LYS B  32  GLY B  37  1  N  GLY B  37   O  ALA B  56           
SHEET    3   D 7 ARG B   5  LEU B  10  1  N  LEU B  10   O  ALA B  36           
SHEET    4   D 7 VAL B  69  LEU B  72  1  O  VAL B  71   N  LEU B   7           
SHEET    5   D 7 LEU B 101  ILE B 105  1  O  ALA B 103   N  LEU B  72           
SHEET    6   D 7 ILE B 152  SER B 155  1  O  LEU B 153   N  ILE B 102           
SHEET    7   D 7 VAL B 146  ASP B 149 -1  N  GLU B 147   O  THR B 154           
SHEET    1   E 2 LYS B 122  VAL B 123  0                                        
SHEET    2   E 2 THR B 140  TYR B 141  1  O  THR B 140   N  VAL B 123           
LINK         C   ILE B  52                 N   DYS B  53     1555   1555  1.33  
LINK         C   DYS B  53                 N   PRO B  54     1555   1555  1.34  
CISPEP   1 GLY A   65    PRO A   66          0        -0.01                     
CISPEP   2 GLY B   65    PRO B   66          0         0.13                     
CRYST1   75.468   75.468   75.504  90.00  90.00 120.00 P 31          3          
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      0.013251  0.007650  0.000000        0.00000                         
SCALE2      0.000000  0.015301  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013244        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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