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Database: PDB
Entry: 2GRN
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Original site: 2GRN 
HEADER    LIGASE                                  24-APR-06   2GRN              
TITLE     CRYSTAL STRUCTURE OF HUMAN RANGAP1-UBC9                               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: UBIQUITIN-CONJUGATING ENZYME E2 I;                         
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: UBIQUITIN-PROTEIN LIGASE I, UBIQUITIN CARRIER PROTEIN I,    
COMPND   5 SUMO-1-PROTEIN LIGASE, SUMO-1-CONJUGATING ENZYME, UBIQUITIN CARRIER  
COMPND   6 PROTEIN 9, P18;                                                      
COMPND   7 EC: 6.3.2.19;                                                        
COMPND   8 ENGINEERED: YES;                                                     
COMPND   9 MOL_ID: 2;                                                           
COMPND  10 MOLECULE: RAN GTPASE-ACTIVATING PROTEIN 1;                           
COMPND  11 CHAIN: B;                                                            
COMPND  12 FRAGMENT: C-TERMINAL DOMAIN (RESIDUES 419-587);                      
COMPND  13 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: UBE2I, UBC9, UBCE9;                                            
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21DE3 CODON PLUS RIL;                    
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET28B;                                   
SOURCE  11 MOL_ID: 2;                                                           
SOURCE  12 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  13 ORGANISM_COMMON: HUMAN;                                              
SOURCE  14 ORGANISM_TAXID: 9606;                                                
SOURCE  15 GENE: RANGAP1;                                                       
SOURCE  16 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  17 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE  18 EXPRESSION_SYSTEM_STRAIN: BL21DE3 CODON PLUS RIL;                    
SOURCE  19 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  20 EXPRESSION_SYSTEM_PLASMID: PSMT3                                     
KEYWDS    UBIQUITIN, CONJUGATION, SMALL UBIQUITIN LIKE MODIFER, SMT3, LIGASE    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.A.YUNUS,C.D.LIMA                                                    
REVDAT   4   18-OCT-17 2GRN    1       REMARK                                   
REVDAT   3   24-FEB-09 2GRN    1       VERSN                                    
REVDAT   2   20-JUN-06 2GRN    1       JRNL                                     
REVDAT   1   30-MAY-06 2GRN    0                                                
JRNL        AUTH   A.A.YUNUS,C.D.LIMA                                           
JRNL        TITL   LYSINE ACTIVATION AND FUNCTIONAL ANALYSIS OF E2-MEDIATED     
JRNL        TITL 2 CONJUGATION IN THE SUMO PATHWAY.                             
JRNL        REF    NAT.STRUCT.MOL.BIOL.          V.  13   491 2006              
JRNL        REFN                   ISSN 1545-9993                               
JRNL        PMID   16732283                                                     
JRNL        DOI    10.1038/NSMB1104                                             
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.80 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.1                                              
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 : ENGH & HUBER                                    
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.80                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.88                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 752636.688                     
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 93.4                           
REMARK   3   NUMBER OF REFLECTIONS             : 32469                          
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) : 0.188                           
REMARK   3   FREE R VALUE                     : 0.218                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1632                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.005                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 10                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.80                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.86                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 86.40                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 2843                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2440                       
REMARK   3   BIN FREE R VALUE                    : 0.2830                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 4.90                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 146                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.023                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2472                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 325                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 22.30                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.18000                                              
REMARK   3    B22 (A**2) : 1.73000                                              
REMARK   3    B33 (A**2) : -1.91000                                             
REMARK   3    B12 (A**2) : -1.45000                                             
REMARK   3    B13 (A**2) : -1.94000                                             
REMARK   3    B23 (A**2) : 1.90000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.19                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.15                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 6.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.23                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.17                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.005                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.100                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 21.10                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.860                           
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED                                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 1.310 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 1.980 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 2.410 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 3.550 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.37                                                 
REMARK   3   BSOL        : 48.13                                                
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.PARAM                              
REMARK   3  PARAMETER FILE  2  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  3  : NULL                                           
REMARK   3  PARAMETER FILE  4  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : WATER.TOP                                      
REMARK   3  TOPOLOGY FILE  3   : NULL                                           
REMARK   3  TOPOLOGY FILE  4   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: BULK SOLVENT MODEL USED                   
REMARK   4                                                                      
REMARK   4 2GRN COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 27-APR-06.                  
REMARK 100 THE DEPOSITION ID IS D_1000037471.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 31-OCT-03                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 31-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9790                             
REMARK 200  MONOCHROMATOR                  : MONOCHROMATOR KOHZU HLD-4 DOUBLE   
REMARK 200                                   CRYSTAL                            
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MAR CCD 165 MM                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 32808                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.800                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 20.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 93.5                               
REMARK 200  DATA REDUNDANCY                : 2.400                              
REMARK 200  R MERGE                    (I) : 0.08500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 9.3000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.80                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.86                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 86.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.00                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.35900                            
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   (%): 53.21                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.63                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 1M LITHIUM SULFATE, 0.5M AMMONIUM        
REMARK 280  SULFATE, 50MM SODIUM CITRATE, PH 5.5, VAPOR DIFFUSION, HANGING      
REMARK 280  DROP, TEMPERATURE 291K                                              
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1                              
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,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                                                                      
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, 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     GLY A    -2                                                      
REMARK 465     SER A    -1                                                      
REMARK 465     HIS A     0                                                      
REMARK 465     SER A   158                                                      
REMARK 465     SER B   418                                                      
REMARK 465     THR B   419                                                      
REMARK 465     GLY B   420                                                      
REMARK 465     GLU B   421                                                      
REMARK 465     PRO B   422                                                      
REMARK 465     ALA B   423                                                      
REMARK 465     PRO B   424                                                      
REMARK 465     VAL B   425                                                      
REMARK 465     LEU B   426                                                      
REMARK 465     SER B   427                                                      
REMARK 465     SER B   428                                                      
REMARK 465     PRO B   429                                                      
REMARK 465     PRO B   430                                                      
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    LYS A 101     -109.89   -116.80                                   
REMARK 500    PRO A 105      -32.62    -39.47                                   
REMARK 500    ASN A 140       84.63   -156.34                                   
REMARK 500    ALA B 484      -72.71    -33.65                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2GRO   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 2GRP   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 2GRQ   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 2GRR   RELATED DB: PDB                                   
DBREF  2GRN A    1   158  UNP    P63279   UBE2I_HUMAN      1    158             
DBREF  2GRN B  419   587  UNP    P46060   RGP1_HUMAN     419    587             
SEQADV 2GRN GLY A   -2  UNP  P63279              CLONING ARTIFACT               
SEQADV 2GRN SER A   -1  UNP  P63279              CLONING ARTIFACT               
SEQADV 2GRN HIS A    0  UNP  P63279              CLONING ARTIFACT               
SEQADV 2GRN SER B  418  UNP  P46060              CLONING ARTIFACT               
SEQRES   1 A  161  GLY SER HIS MET SER GLY ILE ALA LEU SER ARG LEU ALA          
SEQRES   2 A  161  GLN GLU ARG LYS ALA TRP ARG LYS ASP HIS PRO PHE GLY          
SEQRES   3 A  161  PHE VAL ALA VAL PRO THR LYS ASN PRO ASP GLY THR MET          
SEQRES   4 A  161  ASN LEU MET ASN TRP GLU CYS ALA ILE PRO GLY LYS LYS          
SEQRES   5 A  161  GLY THR PRO TRP GLU GLY GLY LEU PHE LYS LEU ARG MET          
SEQRES   6 A  161  LEU PHE LYS ASP ASP TYR PRO SER SER PRO PRO LYS CYS          
SEQRES   7 A  161  LYS PHE GLU PRO PRO LEU PHE HIS PRO ASN VAL TYR PRO          
SEQRES   8 A  161  SER GLY THR VAL CYS LEU SER ILE LEU GLU GLU ASP LYS          
SEQRES   9 A  161  ASP TRP ARG PRO ALA ILE THR ILE LYS GLN ILE LEU LEU          
SEQRES  10 A  161  GLY ILE GLN GLU LEU LEU ASN GLU PRO ASN ILE GLN ASP          
SEQRES  11 A  161  PRO ALA GLN ALA GLU ALA TYR THR ILE TYR CYS GLN ASN          
SEQRES  12 A  161  ARG VAL GLU TYR GLU LYS ARG VAL ARG ALA GLN ALA LYS          
SEQRES  13 A  161  LYS PHE ALA PRO SER                                          
SEQRES   1 B  170  SER THR GLY GLU PRO ALA PRO VAL LEU SER SER PRO PRO          
SEQRES   2 B  170  PRO ALA ASP VAL SER THR PHE LEU ALA PHE PRO SER PRO          
SEQRES   3 B  170  GLU LYS LEU LEU ARG LEU GLY PRO LYS SER SER VAL LEU          
SEQRES   4 B  170  ILE ALA GLN GLN THR ASP THR SER ASP PRO GLU LYS VAL          
SEQRES   5 B  170  VAL SER ALA PHE LEU LYS VAL SER SER VAL PHE LYS ASP          
SEQRES   6 B  170  GLU ALA THR VAL ARG MET ALA VAL GLN ASP ALA VAL ASP          
SEQRES   7 B  170  ALA LEU MET GLN LYS ALA PHE ASN SER SER SER PHE ASN          
SEQRES   8 B  170  SER ASN THR PHE LEU THR ARG LEU LEU VAL HIS MET GLY          
SEQRES   9 B  170  LEU LEU LYS SER GLU ASP LYS VAL LYS ALA ILE ALA ASN          
SEQRES  10 B  170  LEU TYR GLY PRO LEU MET ALA LEU ASN HIS MET VAL GLN          
SEQRES  11 B  170  GLN ASP TYR PHE PRO LYS ALA LEU ALA PRO LEU LEU LEU          
SEQRES  12 B  170  ALA PHE VAL THR LYS PRO ASN SER ALA LEU GLU SER CYS          
SEQRES  13 B  170  SER PHE ALA ARG HIS SER LEU LEU GLN THR LEU TYR LYS          
SEQRES  14 B  170  VAL                                                          
FORMUL   3  HOH   *325(H2 O)                                                    
HELIX    1   1 SER A    2  ASP A   19  1                                  18    
HELIX    2   2 LEU A   94  GLU A   98  5                                   5    
HELIX    3   3 THR A  108  GLU A  122  1                                  15    
HELIX    4   4 GLN A  130  ASN A  140  1                                  11    
HELIX    5   5 ASN A  140  PHE A  155  1                                  16    
HELIX    6   6 ASP B  433  PHE B  440  1                                   8    
HELIX    7   7 SER B  442  ARG B  448  1                                   7    
HELIX    8   8 LYS B  452  GLN B  460  1                                   9    
HELIX    9   9 ASP B  465  SER B  478  1                                  14    
HELIX   10  10 GLU B  483  ASN B  503  1                                  21    
HELIX   11  11 ASN B  508  MET B  520  1                                  13    
HELIX   12  12 LEU B  535  VAL B  546  1                                  12    
HELIX   13  13 PRO B  552  ALA B  554  5                                   3    
HELIX   14  14 LEU B  555  LYS B  565  1                                  11    
HELIX   15  15 ASN B  567  SER B  572  1                                   6    
HELIX   16  16 CYS B  573  VAL B  587  1                                  15    
SHEET    1   A 4 VAL A  25  LYS A  30  0                                        
SHEET    2   A 4 MET A  36  PRO A  46 -1  O  ASN A  37   N  THR A  29           
SHEET    3   A 4 LEU A  57  LEU A  63 -1  O  LEU A  60   N  CYS A  43           
SHEET    4   A 4 LYS A  74  PHE A  77 -1  O  LYS A  76   N  ARG A  61           
CISPEP   1 TYR A   68    PRO A   69          0        -0.07                     
CISPEP   2 GLU A   78    PRO A   79          0        -0.20                     
CRYST1   39.326   44.968   61.260  72.42  72.09  75.40 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      0.025430 -0.006630 -0.006810        0.00000                         
SCALE2      0.000000  0.022980 -0.005780        0.00000                         
SCALE3      0.000000  0.000000  0.017690        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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