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Database: PDB
Entry: 5OAZ
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Original site: 5OAZ 
HEADER    TRANSFERASE                             25-JUN-17   5OAZ              
TITLE     CRYSTAL STRUCTURE OF THE ABL-SH3 DOMAIN AT PH 7.5                     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TYROSINE-PROTEIN KINASE ABL1;                              
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: SH3 DOMAIN;                                                
COMPND   5 SYNONYM: ABELSON MURINE LEUKEMIA VIRAL ONCOGENE HOMOLOG 1,ABELSON    
COMPND   6 TYROSINE-PROTEIN KINASE 1,PROTO-ONCOGENE C-ABL,P150;                 
COMPND   7 EC: 2.7.10.2;                                                        
COMPND   8 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: ABL1, ABL, JTK7;                                               
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PET15B                                    
KEYWDS    BETA SHANDWICH, TRANSFERASE                                           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.CAMARA-ARTIGAS                                                      
REVDAT   3   24-JAN-18 5OAZ    1       SOURCE                                   
REVDAT   2   13-SEP-17 5OAZ    1       REMARK                                   
REVDAT   1   12-JUL-17 5OAZ    0                                                
JRNL        AUTH   A.CAMARA-ARTIGAS                                             
JRNL        TITL   CRYSTAL STRUCTURE OF THE ABL-SH3 DOMAIN AT PH 7.5            
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.03 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX                                               
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.03                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 20.00                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 0.060                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 95.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 118361                         
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.146                           
REMARK   3   R VALUE            (WORKING SET) : 0.145                           
REMARK   3   FREE R VALUE                     : 0.163                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.250                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 6209                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 19.9784 -  3.1962    0.99     3874   190  0.1701 0.1961        
REMARK   3     2  3.1962 -  2.5386    1.00     3916   252  0.1717 0.1867        
REMARK   3     3  2.5386 -  2.2182    0.99     3914   204  0.1513 0.1885        
REMARK   3     4  2.2182 -  2.0156    0.99     3808   298  0.1330 0.1325        
REMARK   3     5  2.0156 -  1.8712    0.99     3838   228  0.1226 0.1549        
REMARK   3     6  1.8712 -  1.7610    0.98     3854   198  0.1280 0.1436        
REMARK   3     7  1.7610 -  1.6728    0.98     3890   184  0.1221 0.1273        
REMARK   3     8  1.6728 -  1.6000    0.98     3759   242  0.1116 0.1287        
REMARK   3     9  1.6000 -  1.5385    0.97     3796   322  0.1093 0.1243        
REMARK   3    10  1.5385 -  1.4854    0.97     3784   218  0.1028 0.1429        
REMARK   3    11  1.4854 -  1.4390    0.96     3762   172  0.1109 0.1301        
REMARK   3    12  1.4390 -  1.3978    0.97     3854   148  0.1060 0.1165        
REMARK   3    13  1.3978 -  1.3610    0.97     3800   258  0.1031 0.1190        
REMARK   3    14  1.3610 -  1.3278    0.95     3834   150  0.1062 0.1304        
REMARK   3    15  1.3278 -  1.2977    0.95     3698   216  0.1052 0.1343        
REMARK   3    16  1.2977 -  1.2701    0.94     3676   174  0.1067 0.1353        
REMARK   3    17  1.2701 -  1.2446    0.95     3736   184  0.1138 0.1126        
REMARK   3    18  1.2446 -  1.2212    0.94     3699   176  0.1190 0.1473        
REMARK   3    19  1.2212 -  1.1994    0.94     3806   134  0.1218 0.1625        
REMARK   3    20  1.1994 -  1.1790    0.95     3681   242  0.1262 0.1702        
REMARK   3    21  1.1790 -  1.1600    0.94     3537   232  0.1360 0.1599        
REMARK   3    22  1.1600 -  1.1422    0.93     3750   230  0.1424 0.1608        
REMARK   3    23  1.1422 -  1.1254    0.94     3634   216  0.1433 0.1526        
REMARK   3    24  1.1254 -  1.1095    0.92     3633   182  0.1594 0.1850        
REMARK   3    25  1.1095 -  1.0945    0.92     3549   285  0.1753 0.1785        
REMARK   3    26  1.0945 -  1.0803    0.92     3607   222  0.1903 0.2246        
REMARK   3    27  1.0803 -  1.0668    0.92     3491   286  0.2083 0.2142        
REMARK   3    28  1.0668 -  1.0540    0.92     3781    90  0.2211 0.2438        
REMARK   3    29  1.0540 -  1.0417    0.91     3586   124  0.2451 0.2632        
REMARK   3    30  1.0417 -  1.0300    0.89     3605   152  0.2889 0.2730        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.070            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 14.990           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 13.01                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 19.56                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.010            930                                  
REMARK   3   ANGLE     :  1.114           1267                                  
REMARK   3   CHIRALITY :  0.095            136                                  
REMARK   3   PLANARITY :  0.007            165                                  
REMARK   3   DIHEDRAL  : 12.863            313                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5OAZ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 26-JUN-17.                  
REMARK 100 THE DEPOSITION ID IS D_1200005497.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 24-OCT-15                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALBA                               
REMARK 200  BEAMLINE                       : XALOC                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97949                            
REMARK 200  MONOCHROMATOR                  : SI(111) CHANNEL-CUT CRYSTAL        
REMARK 200                                   MONOCHROMATOR AND A PAIR OF KB     
REMARK 200                                   MIRRORS                            
REMARK 200  OPTICS                         : CHANNEL-CUT SI(111)                
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 6M                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS 0.5.17                     
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 118361                             
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.030                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 20.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 95.3                               
REMARK 200  DATA REDUNDANCY                : 4.900                              
REMARK 200  R MERGE                    (I) : 0.03600                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 29.7000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.03                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.05                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 89.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.60                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.59200                            
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: PHASER                                                
REMARK 200 STARTING MODEL: 4JJB                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 50.29                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.47                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 1.65 M AMMONIUM SULPHATE, 0.1 M HEPES    
REMARK 280  AND 6% PEG 300, PH 7.5, VAPOR DIFFUSION, HANGING DROP,              
REMARK 280  TEMPERATURE 298K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 32                             
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                                                                      
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       30.03067            
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       15.01533            
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 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 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     MET A    59                                                      
REMARK 465     GLU A    60                                                      
REMARK 465     ASN A    61                                                      
REMARK 465     SER A   121                                                      
REMARK 465     MET B    59                                                      
REMARK 465     GLU B    60                                                      
REMARK 465     ASN B    61                                                      
REMARK 465     ASP B    62                                                      
REMARK 465     PRO B    63                                                      
REMARK 465     ASN B    64                                                      
REMARK 465     SER B   121                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     ASP A  62    CG   OD1  OD2                                       
REMARK 470     ARG A  89    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS A 105    CG   CD   CE   NZ                                   
REMARK 470     LEU B  65    CG   CD1  CD2                                       
REMARK 470     ARG B  89    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS B 105    CG   CD   CE   NZ                                   
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    SER A  75      -80.50   -105.48                                   
REMARK 500    SER B  75      -81.82   -104.79                                   
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 360        DISTANCE =  6.21 ANGSTROMS                       
REMARK 525    HOH B 364        DISTANCE =  5.87 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue PEG A 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue PEG B 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue PEG B 202                 
DBREF  5OAZ A   60   121  UNP    P00519   ABL1_HUMAN      79    140             
DBREF  5OAZ B   60   121  UNP    P00519   ABL1_HUMAN      79    140             
SEQADV 5OAZ MET A   59  UNP  P00519              INITIATING METHIONINE          
SEQADV 5OAZ MET B   59  UNP  P00519              INITIATING METHIONINE          
SEQRES   1 A   63  MET GLU ASN ASP PRO ASN LEU PHE VAL ALA LEU TYR ASP          
SEQRES   2 A   63  PHE VAL ALA SER GLY ASP ASN THR LEU SER ILE THR LYS          
SEQRES   3 A   63  GLY GLU LYS LEU ARG VAL LEU GLY TYR ASN HIS ASN GLY          
SEQRES   4 A   63  GLU TRP CYS GLU ALA GLN THR LYS ASN GLY GLN GLY TRP          
SEQRES   5 A   63  VAL PRO SER ASN TYR ILE THR PRO VAL ASN SER                  
SEQRES   1 B   63  MET GLU ASN ASP PRO ASN LEU PHE VAL ALA LEU TYR ASP          
SEQRES   2 B   63  PHE VAL ALA SER GLY ASP ASN THR LEU SER ILE THR LYS          
SEQRES   3 B   63  GLY GLU LYS LEU ARG VAL LEU GLY TYR ASN HIS ASN GLY          
SEQRES   4 B   63  GLU TRP CYS GLU ALA GLN THR LYS ASN GLY GLN GLY TRP          
SEQRES   5 B   63  VAL PRO SER ASN TYR ILE THR PRO VAL ASN SER                  
HET    PEG  A 201      17                                                       
HET    PEG  B 201      17                                                       
HET    PEG  B 202      17                                                       
HETNAM     PEG DI(HYDROXYETHYL)ETHER                                            
FORMUL   3  PEG    3(C4 H10 O3)                                                 
FORMUL   6  HOH   *124(H2 O)                                                    
SHEET    1 AA1 5 GLY A 107  PRO A 112  0                                        
SHEET    2 AA1 5 TRP A  99  THR A 104 -1  N  CYS A 100   O  VAL A 111           
SHEET    3 AA1 5 LYS A  87  TYR A  93 -1  N  LEU A  91   O  GLU A 101           
SHEET    4 AA1 5 LEU A  65  ALA A  68 -1  N  PHE A  66   O  LEU A  88           
SHEET    5 AA1 5 ILE A 116  PRO A 118 -1  O  THR A 117   N  VAL A  67           
SHEET    1 AA2 5 GLY B 107  PRO B 112  0                                        
SHEET    2 AA2 5 TRP B  99  THR B 104 -1  N  CYS B 100   O  VAL B 111           
SHEET    3 AA2 5 LYS B  87  TYR B  93 -1  N  LEU B  91   O  GLU B 101           
SHEET    4 AA2 5 PHE B  66  ALA B  68 -1  N  PHE B  66   O  LEU B  88           
SHEET    5 AA2 5 ILE B 116  PRO B 118 -1  O  THR B 117   N  VAL B  67           
SITE     1 AC1  3 TRP A  99  HOH A 340  HOH A 343                               
SITE     1 AC2  1 HOH B 328                                                     
SITE     1 AC3  3 TYR A  93  GLY A  97  GLY B  97                               
CRYST1   49.919   49.919   45.046  90.00  90.00 120.00 P 32          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      0.020033  0.011566  0.000000        0.00000                         
SCALE2      0.000000  0.023132  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.022200        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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