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Database: PDB
Entry: 6IPY
LinkDB: 6IPY
Original site: 6IPY 
HEADER    PROTEIN BINDING                         05-NOV-18   6IPY              
TITLE     HIS-TAGGED FYN SH3 DOMAIN R96I MUTANT                                 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TYROSINE-PROTEIN KINASE FYN;                               
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 82-144;                                       
COMPND   5 EC: 2.7.10.2;                                                        
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: FYN;                                                           
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21;                            
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21                                       
KEYWDS    KINASE, SH3 DOMAIN, HEXA-HISTIDINE TAG, CRYSTAL STABILIZED BY         
KEYWDS   2 HISTIDINE TAG, PROTEIN BINDING                                       
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.T.AROLD,S.S.ALJEDANI,U.F.SHAHUL HAMEED                              
REVDAT   1   28-NOV-18 6IPY    0                                                
JRNL        AUTH   S.T.AROLD,S.S.ALJEDANI,U.F.SHAHUL HAMEED                     
JRNL        TITL   HIS-TAGGED FYN SH3 DOMAIN R96I MUTANT                        
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.34 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (1.14_3260: ???)                              
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) : 1.34                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 41.52                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.350                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.4                           
REMARK   3   NUMBER OF REFLECTIONS             : 12373                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.182                           
REMARK   3   R VALUE            (WORKING SET) : 0.181                           
REMARK   3   FREE R VALUE                     : 0.201                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.990                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 617                             
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 41.5399 -  2.1298    1.00     3043   161  0.1604 0.1894        
REMARK   3     2  2.1298 -  1.6905    1.00     2973   156  0.2104 0.2068        
REMARK   3     3  1.6905 -  1.4768    1.00     2954   156  0.2339 0.2410        
REMARK   3     4  1.4768 -  1.3417    0.94     2786   144  0.2889 0.3066        
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)     : 0.150            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 32.000           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 22.05                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 39.56                          
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      :   NULL           NULL                                  
REMARK   3   ANGLE     :   NULL           NULL                                  
REMARK   3   CHIRALITY :   NULL           NULL                                  
REMARK   3   PLANARITY :   NULL           NULL                                  
REMARK   3   DIHEDRAL  :   NULL           NULL                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 4                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: ( CHAIN A AND RESID 105:118 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):   -3.447  -10.074   18.166              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3593 T22:   0.2181                                     
REMARK   3      T33:   0.1789 T12:   0.0801                                     
REMARK   3      T13:  -0.0393 T23:  -0.0356                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.5711 L22:   1.8140                                     
REMARK   3      L33:   2.8569 L12:   0.9210                                     
REMARK   3      L13:   0.6763 L23:  -1.7485                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1663 S12:  -0.4496 S13:   0.4044                       
REMARK   3      S21:   0.8761 S22:   0.2290 S23:  -0.1586                       
REMARK   3      S31:  -0.3194 S32:  -0.2622 S33:  -0.0065                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: ( CHAIN A AND RESID 119:143 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):   -3.505  -12.198   16.445              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2741 T22:   0.2014                                     
REMARK   3      T33:   0.2002 T12:   0.0446                                     
REMARK   3      T13:  -0.0084 T23:  -0.0027                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.1401 L22:   2.7990                                     
REMARK   3      L33:   2.7772 L12:  -0.9044                                     
REMARK   3      L13:   1.5144 L23:  -0.9494                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1983 S12:  -0.1251 S13:  -0.1444                       
REMARK   3      S21:   0.1403 S22:   0.2312 S23:   0.1181                       
REMARK   3      S31:  -0.2212 S32:  -0.3809 S33:  -0.0518                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: ( CHAIN A AND RESID 144:148 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):   14.651   -9.127    9.298              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5179 T22:   0.5721                                     
REMARK   3      T33:   0.6680 T12:  -0.0178                                     
REMARK   3      T13:   0.0684 T23:   0.0272                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.1821 L22:   1.0085                                     
REMARK   3      L33:   1.4939 L12:   1.2875                                     
REMARK   3      L13:   2.3862 L23:   0.9936                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1470 S12:   0.7045 S13:  -0.0749                       
REMARK   3      S21:  -0.4633 S22:  -0.3049 S23:  -0.2778                       
REMARK   3      S31:  -0.6869 S32:   0.0061 S33:   0.0373                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: ( CHAIN A AND RESID 82:104 )                           
REMARK   3    ORIGIN FOR THE GROUP (A):   -3.064  -16.846   17.174              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1918 T22:   0.1954                                     
REMARK   3      T33:   0.1763 T12:   0.0345                                     
REMARK   3      T13:  -0.0193 T23:   0.0004                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.4221 L22:   4.9792                                     
REMARK   3      L33:   3.4340 L12:  -0.3691                                     
REMARK   3      L13:   0.8728 L23:  -1.4206                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1140 S12:  -0.2153 S13:  -0.0758                       
REMARK   3      S21:   0.1000 S22:   0.2723 S23:   0.2708                       
REMARK   3      S31:  -0.0344 S32:  -0.3465 S33:  -0.1358                       
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 6IPY COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 13-NOV-18.                  
REMARK 100 THE DEPOSITION ID IS D_1300009695.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 05-OCT-18                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 3.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SOLEIL                             
REMARK 200  BEAMLINE                       : PROXIMA 2                          
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.980                              
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS EIGER X 9M                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 12432                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.343                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 41.520                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.6                               
REMARK 200  DATA REDUNDANCY                : 12.50                              
REMARK 200  R MERGE                    (I) : 0.07325                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 20.2300                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.34                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.39                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 87.7                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 7.30                               
REMARK 200  R MERGE FOR SHELL          (I) : 1.37400                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 0.760                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: 3H0H                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 18.85                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.52                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1M CITRIC ACID PH 3.5 AND 25%(W/V)     
REMARK 280  POLYETHYLENE GLYCOL 3,350, VAPOR DIFFUSION, SITTING DROP,           
REMARK 280  TEMPERATURE 295K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 41                             
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -Y,X,Z+1/4                                              
REMARK 290       4555   Y,-X,Z+3/4                                              
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       16.32000            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        8.16000            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       24.48000            
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: 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 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     ASN A    72                                                      
REMARK 465     PHE A    73                                                      
REMARK 465     VAL A    74                                                      
REMARK 465     LEU A    75                                                      
REMARK 465     GLU A    76                                                      
REMARK 465     GLY A    77                                                      
REMARK 465     ASP A    78                                                      
REMARK 465     ILE A    79                                                      
REMARK 465     HIS A    80                                                      
REMARK 465     MET A    81                                                      
REMARK 465     HIS A   149                                                      
REMARK 465     HIS A   150                                                      
REMARK 465     HIS A   151                                                      
REMARK 465     HIS A   152                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    HOH A   218     O    HOH A   230              2.12            
REMARK 500   N    THR A    82     O    HOH A   201              2.18            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3H0H   RELATED DB: PDB                                   
REMARK 900 CONTAINS THE SAME DOMAIN, BUT WITH DIFFERENT FLANKING REGIONS AND    
REMARK 900 WITHOUT HEXA-HISTIDINE TAG                                           
REMARK 900 RELATED ID: 3H0I   RELATED DB: PDB                                   
REMARK 900 CONTAINS THE SAME DOMAIN, BUT WITH DIFFERENT FLANKING REGIONS AND    
REMARK 900 WITHOUT HEXA-HISTIDINE TAG                                           
DBREF  6IPY A   82   144  UNP    P06241   FYN_HUMAN       82    144             
SEQADV 6IPY ASN A   72  UNP  P06241              EXPRESSION TAG                 
SEQADV 6IPY PHE A   73  UNP  P06241              EXPRESSION TAG                 
SEQADV 6IPY VAL A   74  UNP  P06241              EXPRESSION TAG                 
SEQADV 6IPY LEU A   75  UNP  P06241              EXPRESSION TAG                 
SEQADV 6IPY GLU A   76  UNP  P06241              EXPRESSION TAG                 
SEQADV 6IPY GLY A   77  UNP  P06241              EXPRESSION TAG                 
SEQADV 6IPY ASP A   78  UNP  P06241              EXPRESSION TAG                 
SEQADV 6IPY ILE A   79  UNP  P06241              EXPRESSION TAG                 
SEQADV 6IPY HIS A   80  UNP  P06241              EXPRESSION TAG                 
SEQADV 6IPY MET A   81  UNP  P06241              EXPRESSION TAG                 
SEQADV 6IPY ILE A   96  UNP  P06241    ARG    96 ENGINEERED MUTATION            
SEQADV 6IPY LEU A  145  UNP  P06241              EXPRESSION TAG                 
SEQADV 6IPY GLU A  146  UNP  P06241              EXPRESSION TAG                 
SEQADV 6IPY HIS A  147  UNP  P06241              EXPRESSION TAG                 
SEQADV 6IPY HIS A  148  UNP  P06241              EXPRESSION TAG                 
SEQADV 6IPY HIS A  149  UNP  P06241              EXPRESSION TAG                 
SEQADV 6IPY HIS A  150  UNP  P06241              EXPRESSION TAG                 
SEQADV 6IPY HIS A  151  UNP  P06241              EXPRESSION TAG                 
SEQADV 6IPY HIS A  152  UNP  P06241              EXPRESSION TAG                 
SEQRES   1 A   81  ASN PHE VAL LEU GLU GLY ASP ILE HIS MET THR GLY VAL          
SEQRES   2 A   81  THR LEU PHE VAL ALA LEU TYR ASP TYR GLU ALA ILE THR          
SEQRES   3 A   81  GLU ASP ASP LEU SER PHE HIS LYS GLY GLU LYS PHE GLN          
SEQRES   4 A   81  ILE LEU ASN SER SER GLU GLY ASP TRP TRP GLU ALA ARG          
SEQRES   5 A   81  SER LEU THR THR GLY GLU THR GLY TYR ILE PRO SER ASN          
SEQRES   6 A   81  TYR VAL ALA PRO VAL ASP SER ILE LEU GLU HIS HIS HIS          
SEQRES   7 A   81  HIS HIS HIS                                                  
FORMUL   2  HOH   *31(H2 O)                                                     
HELIX    1 AA1 ASP A  142  ILE A  144  5                                   3    
SHEET    1 AA1 5 THR A 130  PRO A 134  0                                        
SHEET    2 AA1 5 TRP A 119  SER A 124 -1  N  ALA A 122   O  GLY A 131           
SHEET    3 AA1 5 LYS A 108  ASN A 113 -1  N  GLN A 110   O  ARG A 123           
SHEET    4 AA1 5 PHE A  87  ALA A  89 -1  N  PHE A  87   O  PHE A 109           
SHEET    5 AA1 5 VAL A 138  PRO A 140 -1  O  ALA A 139   N  VAL A  88           
CRYST1   41.520   41.520   32.640  90.00  90.00  90.00 P 41          4          
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      0.024085  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.024085  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.030637        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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