GenomeNet

Database: PDB
Entry: 3K99
LinkDB: 3K99
Original site: 3K99 
HEADER    CHAPERONE                               15-OCT-09   3K99              
TITLE     HSP90 N-TERMINAL DOMAIN IN COMPLEX WITH 4-(1,3-DIHYDRO-2H-            
TITLE    2 ISOINDOL-2-YLCARBONYL)BENZENE-1,3-DIOL                               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HEAT SHOCK PROTEIN HSP 90-ALPHA;                           
COMPND   3 CHAIN: A, B, C, D;                                                   
COMPND   4 FRAGMENT: N-TERMINAL DOMAIN (UNP RESIDUES 9-225);                    
COMPND   5 SYNONYM: HSP 86, RENAL CARCINOMA ANTIGEN NY-REN-38;                  
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: HSP90AA1, HSP90A, HSPC1, HSPCA;                                
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    HSP90, N-TERMINAL DOMAIN, ATP BINDING DOMAIN, INHIBITION,             
KEYWDS   2 ACETYLATION, ALTERNATIVE SPLICING, ATP-BINDING, CHAPERONE,           
KEYWDS   3 CYTOPLASM, NUCLEOTIDE-BINDING, PHOSPHOPROTEIN, STRESS                
KEYWDS   4 RESPONSE                                                             
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    K.S.GAJIWALA,J.F.DAVIES II                                            
REVDAT   1   09-FEB-10 3K99    0                                                
JRNL        AUTH   P.P.KUNG,B.HUANG,G.ZHANG,J.Z.ZHOU,J.WANG,                    
JRNL        AUTH 2 J.A.DIGITS,J.SKAPTASON,S.YAMAZAKI,D.NEUL,M.ZIENTEK,          
JRNL        AUTH 3 J.ELLERAAS,P.MEHTA,M.J.YIN,M.J.HICKEY,K.S.GAJIWALA,          
JRNL        AUTH 4 C.RODGERS,J.F.DAVIES,M.R.GEHRING                             
JRNL        TITL   DIHYDROXYPHENYLISOINDOLINE AMIDES AS ORALLY                  
JRNL        TITL 2 BIOAVAILABLE INHIBITORS OF THE HEAT SHOCK PROTEIN            
JRNL        TITL 3 90 (HSP90) MOLECULAR CHAPERONE.                              
JRNL        REF    J.MED.CHEM.                   V.  53   499 2010              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   19908836                                                     
JRNL        DOI    10.1021/JM901209Q                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.10 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNX 2005                                             
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN,ACCELRYS                   
REMARK   3               : SOFTWARE INC.(BADGER,BERARD,KUMAR,SZALMA,            
REMARK   3               : YIP,DZAKULA)                                         
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.10                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.95                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 318081.090                     
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 95.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 48679                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.206                           
REMARK   3   R VALUE            (WORKING SET) : 0.204                           
REMARK   3   FREE R VALUE                     : 0.245                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2449                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.005                           
REMARK   3                                                                      
REMARK   3  FIT/AGREEMENT OF MODEL WITH ALL DATA.                               
REMARK   3   R VALUE     (WORKING + TEST SET, NO CUTOFF) : 0.2090               
REMARK   3   R VALUE            (WORKING SET, NO CUTOFF) : 0.2070               
REMARK   3   FREE R VALUE                    (NO CUTOFF) : 0.246                
REMARK   3   FREE R VALUE TEST SET SIZE   (%, NO CUTOFF) : 5.000                
REMARK   3   FREE R VALUE TEST SET COUNT     (NO CUTOFF) : 2540                 
REMARK   3   ESTIMATED ERROR OF FREE R VALUE (NO CUTOFF) : 0.0050               
REMARK   3   TOTAL NUMBER OF REFLECTIONS     (NO CUTOFF) : 50748                
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 6                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.10                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.23                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 90.40                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 7238                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2330                       
REMARK   3   BIN FREE R VALUE                    : 0.2830                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 4.70                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 354                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.015                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 6838                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 76                                      
REMARK   3   SOLVENT ATOMS            : 389                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 18.10                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 29.30                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 5.53000                                              
REMARK   3    B22 (A**2) : -3.50000                                             
REMARK   3    B33 (A**2) : -2.02000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.24                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.16                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.30                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.21                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.005                           
REMARK   3   BOND ANGLES            (DEGREES) : 0.80                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 21.00                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.58                            
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) : 1.320 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 2.010 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 2.150 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 3.140 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.37                                                 
REMARK   3   BSOL        : 45.06                                                
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.P                                  
REMARK   3  PARAMETER FILE  2  : DNA-RNA_REP.P                                  
REMARK   3  PARAMETER FILE  3  : WATER_REP.PAR                                  
REMARK   3  PARAMETER FILE  4  : ION.PARAM                                      
REMARK   3  PARAMETER FILE  5  : PFI.PARAM                                      
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : DNA-RNA.TOP                                    
REMARK   3  TOPOLOGY FILE  3   : WATER.TOP                                      
REMARK   3  TOPOLOGY FILE  4   : ION.TOP                                        
REMARK   3  TOPOLOGY FILE  5   : PFI.TOP                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 3K99 COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-OCT-09.                  
REMARK 100 THE RCSB ID CODE IS RCSB055706.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 17-JUL-05                          
REMARK 200  TEMPERATURE           (KELVIN) : 98                                 
REMARK 200  PH                             : 4.2                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU RU200                       
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : MIRRORS                            
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MAR SCANNER 345 MM PLATE           
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 50822                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.100                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 20.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 1.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.8                               
REMARK 200  DATA REDUNDANCY                : 4.400                              
REMARK 200  R MERGE                    (I) : 0.07900                            
REMARK 200  R SYM                      (I) : 0.07900                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 17.4000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.10                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.17                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.20                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.42400                            
REMARK 200  R SYM FOR SHELL            (I) : 0.42400                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.900                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: CNX                                                   
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 38.92                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.01                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 16% ETHYLENE GLYCOL, 0.1 M               
REMARK 280  PHOSPHATE-CITRATE, PH 4.2, 30 MM TCEP, VAPOR DIFFUSION,             
REMARK 280  HANGING DROP, TEMPERATURE 295K                                      
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       23.38650            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000      109.66250            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       41.47900            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000      109.66250            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       23.38650            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       41.47900            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2, 3, 4, 5                                           
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 350                                                                      
REMARK 350 BIOMOLECULE: 3                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: C                                     
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: 4                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: D                                     
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: 5                                                       
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC                 
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 5840 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 38870 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -31.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1 -1.000000  0.000000  0.000000       93.54600            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000      -41.47900            
REMARK 350   BIOMT3   1  0.000000  0.000000 -1.000000      109.66250            
REMARK 350 APPLY THE FOLLOWING TO CHAINS: C                                     
REMARK 350   BIOMT1   2 -1.000000  0.000000  0.000000       46.77300            
REMARK 350   BIOMT2   2  0.000000  1.000000  0.000000      -41.47900            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000      109.66250            
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, D                                  
REMARK 350   BIOMT1   3  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   3  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     8                                                      
REMARK 465     GLU A   227                                                      
REMARK 465     HIS A   228                                                      
REMARK 465     HIS A   229                                                      
REMARK 465     HIS A   230                                                      
REMARK 465     HIS A   231                                                      
REMARK 465     HIS A   232                                                      
REMARK 465     HIS A   233                                                      
REMARK 465     HIS A   234                                                      
REMARK 465     HIS A   235                                                      
REMARK 465     HIS A   236                                                      
REMARK 465     HIS A   237                                                      
REMARK 465     HIS A   238                                                      
REMARK 465     HIS A   239                                                      
REMARK 465     MET B     8                                                      
REMARK 465     ASP B     9                                                      
REMARK 465     GLN B    10                                                      
REMARK 465     GLU B   227                                                      
REMARK 465     HIS B   228                                                      
REMARK 465     HIS B   229                                                      
REMARK 465     HIS B   230                                                      
REMARK 465     HIS B   231                                                      
REMARK 465     HIS B   232                                                      
REMARK 465     HIS B   233                                                      
REMARK 465     HIS B   234                                                      
REMARK 465     HIS B   235                                                      
REMARK 465     HIS B   236                                                      
REMARK 465     HIS B   237                                                      
REMARK 465     HIS B   238                                                      
REMARK 465     HIS B   239                                                      
REMARK 465     MET C     8                                                      
REMARK 465     ASP C     9                                                      
REMARK 465     GLN C    10                                                      
REMARK 465     GLU C   227                                                      
REMARK 465     HIS C   228                                                      
REMARK 465     HIS C   229                                                      
REMARK 465     HIS C   230                                                      
REMARK 465     HIS C   231                                                      
REMARK 465     HIS C   232                                                      
REMARK 465     HIS C   233                                                      
REMARK 465     HIS C   234                                                      
REMARK 465     HIS C   235                                                      
REMARK 465     HIS C   236                                                      
REMARK 465     HIS C   237                                                      
REMARK 465     HIS C   238                                                      
REMARK 465     HIS C   239                                                      
REMARK 465     MET D     8                                                      
REMARK 465     ASP D     9                                                      
REMARK 465     GLU D   227                                                      
REMARK 465     HIS D   228                                                      
REMARK 465     HIS D   229                                                      
REMARK 465     HIS D   230                                                      
REMARK 465     HIS D   231                                                      
REMARK 465     HIS D   232                                                      
REMARK 465     HIS D   233                                                      
REMARK 465     HIS D   234                                                      
REMARK 465     HIS D   235                                                      
REMARK 465     HIS D   236                                                      
REMARK 465     HIS D   237                                                      
REMARK 465     HIS D   238                                                      
REMARK 465     HIS D   239                                                      
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 166     -142.60     71.86                                   
REMARK 500    ARG A 182      144.69   -177.98                                   
REMARK 500    ASN B  40       47.70   -103.05                                   
REMARK 500    ALA B 166     -144.54     68.21                                   
REMARK 500    ARG B 182      140.14   -172.07                                   
REMARK 500    ALA C 166     -146.35     64.84                                   
REMARK 500    ARG C 182      141.63   -175.71                                   
REMARK 500    GLU D  13      138.96   -177.88                                   
REMARK 500    ASN D  40       70.22   -106.68                                   
REMARK 500    THR D  94       41.55   -104.64                                   
REMARK 500    ASP D 157     -162.20   -166.70                                   
REMARK 500    ALA D 166     -141.72     72.73                                   
REMARK 500    ARG D 182      142.88   -173.01                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PFT A 901                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PFT B 901                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PFT C 901                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PFT D 901                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3K97   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3K98   RELATED DB: PDB                                   
DBREF  3K99 A    9   225  UNP    P07900   HS90A_HUMAN      9    225             
DBREF  3K99 B    9   225  UNP    P07900   HS90A_HUMAN      9    225             
DBREF  3K99 C    9   225  UNP    P07900   HS90A_HUMAN      9    225             
DBREF  3K99 D    9   225  UNP    P07900   HS90A_HUMAN      9    225             
SEQADV 3K99 MET A    8  UNP  P07900              INITIATING METHIONINE          
SEQADV 3K99 LEU A  226  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 GLU A  227  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS A  228  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS A  229  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS A  230  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS A  231  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS A  232  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS A  233  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS A  234  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS A  235  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS A  236  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS A  237  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS A  238  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS A  239  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 MET B    8  UNP  P07900              INITIATING METHIONINE          
SEQADV 3K99 LEU B  226  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 GLU B  227  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS B  228  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS B  229  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS B  230  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS B  231  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS B  232  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS B  233  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS B  234  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS B  235  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS B  236  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS B  237  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS B  238  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS B  239  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 MET C    8  UNP  P07900              INITIATING METHIONINE          
SEQADV 3K99 LEU C  226  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 GLU C  227  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS C  228  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS C  229  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS C  230  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS C  231  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS C  232  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS C  233  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS C  234  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS C  235  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS C  236  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS C  237  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS C  238  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS C  239  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 MET D    8  UNP  P07900              INITIATING METHIONINE          
SEQADV 3K99 LEU D  226  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 GLU D  227  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS D  228  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS D  229  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS D  230  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS D  231  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS D  232  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS D  233  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS D  234  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS D  235  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS D  236  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS D  237  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS D  238  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K99 HIS D  239  UNP  P07900              EXPRESSION TAG                 
SEQRES   1 A  232  MET ASP GLN PRO MET GLU GLU GLU GLU VAL GLU THR PHE          
SEQRES   2 A  232  ALA PHE GLN ALA GLU ILE ALA GLN LEU MET SER LEU ILE          
SEQRES   3 A  232  ILE ASN THR PHE TYR SER ASN LYS GLU ILE PHE LEU ARG          
SEQRES   4 A  232  GLU LEU ILE SER ASN SER SER ASP ALA LEU ASP LYS ILE          
SEQRES   5 A  232  ARG TYR GLU SER LEU THR ASP PRO SER LYS LEU ASP SER          
SEQRES   6 A  232  GLY LYS GLU LEU HIS ILE ASN LEU ILE PRO ASN LYS GLN          
SEQRES   7 A  232  ASP ARG THR LEU THR ILE VAL ASP THR GLY ILE GLY MET          
SEQRES   8 A  232  THR LYS ALA ASP LEU ILE ASN ASN LEU GLY THR ILE ALA          
SEQRES   9 A  232  LYS SER GLY THR LYS ALA PHE MET GLU ALA LEU GLN ALA          
SEQRES  10 A  232  GLY ALA ASP ILE SER MET ILE GLY GLN PHE GLY VAL GLY          
SEQRES  11 A  232  PHE TYR SER ALA TYR LEU VAL ALA GLU LYS VAL THR VAL          
SEQRES  12 A  232  ILE THR LYS HIS ASN ASP ASP GLU GLN TYR ALA TRP GLU          
SEQRES  13 A  232  SER SER ALA GLY GLY SER PHE THR VAL ARG THR ASP THR          
SEQRES  14 A  232  GLY GLU PRO MET GLY ARG GLY THR LYS VAL ILE LEU HIS          
SEQRES  15 A  232  LEU LYS GLU ASP GLN THR GLU TYR LEU GLU GLU ARG ARG          
SEQRES  16 A  232  ILE LYS GLU ILE VAL LYS LYS HIS SER GLN PHE ILE GLY          
SEQRES  17 A  232  TYR PRO ILE THR LEU PHE VAL GLU LYS GLU LEU GLU HIS          
SEQRES  18 A  232  HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS                  
SEQRES   1 B  232  MET ASP GLN PRO MET GLU GLU GLU GLU VAL GLU THR PHE          
SEQRES   2 B  232  ALA PHE GLN ALA GLU ILE ALA GLN LEU MET SER LEU ILE          
SEQRES   3 B  232  ILE ASN THR PHE TYR SER ASN LYS GLU ILE PHE LEU ARG          
SEQRES   4 B  232  GLU LEU ILE SER ASN SER SER ASP ALA LEU ASP LYS ILE          
SEQRES   5 B  232  ARG TYR GLU SER LEU THR ASP PRO SER LYS LEU ASP SER          
SEQRES   6 B  232  GLY LYS GLU LEU HIS ILE ASN LEU ILE PRO ASN LYS GLN          
SEQRES   7 B  232  ASP ARG THR LEU THR ILE VAL ASP THR GLY ILE GLY MET          
SEQRES   8 B  232  THR LYS ALA ASP LEU ILE ASN ASN LEU GLY THR ILE ALA          
SEQRES   9 B  232  LYS SER GLY THR LYS ALA PHE MET GLU ALA LEU GLN ALA          
SEQRES  10 B  232  GLY ALA ASP ILE SER MET ILE GLY GLN PHE GLY VAL GLY          
SEQRES  11 B  232  PHE TYR SER ALA TYR LEU VAL ALA GLU LYS VAL THR VAL          
SEQRES  12 B  232  ILE THR LYS HIS ASN ASP ASP GLU GLN TYR ALA TRP GLU          
SEQRES  13 B  232  SER SER ALA GLY GLY SER PHE THR VAL ARG THR ASP THR          
SEQRES  14 B  232  GLY GLU PRO MET GLY ARG GLY THR LYS VAL ILE LEU HIS          
SEQRES  15 B  232  LEU LYS GLU ASP GLN THR GLU TYR LEU GLU GLU ARG ARG          
SEQRES  16 B  232  ILE LYS GLU ILE VAL LYS LYS HIS SER GLN PHE ILE GLY          
SEQRES  17 B  232  TYR PRO ILE THR LEU PHE VAL GLU LYS GLU LEU GLU HIS          
SEQRES  18 B  232  HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS                  
SEQRES   1 C  232  MET ASP GLN PRO MET GLU GLU GLU GLU VAL GLU THR PHE          
SEQRES   2 C  232  ALA PHE GLN ALA GLU ILE ALA GLN LEU MET SER LEU ILE          
SEQRES   3 C  232  ILE ASN THR PHE TYR SER ASN LYS GLU ILE PHE LEU ARG          
SEQRES   4 C  232  GLU LEU ILE SER ASN SER SER ASP ALA LEU ASP LYS ILE          
SEQRES   5 C  232  ARG TYR GLU SER LEU THR ASP PRO SER LYS LEU ASP SER          
SEQRES   6 C  232  GLY LYS GLU LEU HIS ILE ASN LEU ILE PRO ASN LYS GLN          
SEQRES   7 C  232  ASP ARG THR LEU THR ILE VAL ASP THR GLY ILE GLY MET          
SEQRES   8 C  232  THR LYS ALA ASP LEU ILE ASN ASN LEU GLY THR ILE ALA          
SEQRES   9 C  232  LYS SER GLY THR LYS ALA PHE MET GLU ALA LEU GLN ALA          
SEQRES  10 C  232  GLY ALA ASP ILE SER MET ILE GLY GLN PHE GLY VAL GLY          
SEQRES  11 C  232  PHE TYR SER ALA TYR LEU VAL ALA GLU LYS VAL THR VAL          
SEQRES  12 C  232  ILE THR LYS HIS ASN ASP ASP GLU GLN TYR ALA TRP GLU          
SEQRES  13 C  232  SER SER ALA GLY GLY SER PHE THR VAL ARG THR ASP THR          
SEQRES  14 C  232  GLY GLU PRO MET GLY ARG GLY THR LYS VAL ILE LEU HIS          
SEQRES  15 C  232  LEU LYS GLU ASP GLN THR GLU TYR LEU GLU GLU ARG ARG          
SEQRES  16 C  232  ILE LYS GLU ILE VAL LYS LYS HIS SER GLN PHE ILE GLY          
SEQRES  17 C  232  TYR PRO ILE THR LEU PHE VAL GLU LYS GLU LEU GLU HIS          
SEQRES  18 C  232  HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS                  
SEQRES   1 D  232  MET ASP GLN PRO MET GLU GLU GLU GLU VAL GLU THR PHE          
SEQRES   2 D  232  ALA PHE GLN ALA GLU ILE ALA GLN LEU MET SER LEU ILE          
SEQRES   3 D  232  ILE ASN THR PHE TYR SER ASN LYS GLU ILE PHE LEU ARG          
SEQRES   4 D  232  GLU LEU ILE SER ASN SER SER ASP ALA LEU ASP LYS ILE          
SEQRES   5 D  232  ARG TYR GLU SER LEU THR ASP PRO SER LYS LEU ASP SER          
SEQRES   6 D  232  GLY LYS GLU LEU HIS ILE ASN LEU ILE PRO ASN LYS GLN          
SEQRES   7 D  232  ASP ARG THR LEU THR ILE VAL ASP THR GLY ILE GLY MET          
SEQRES   8 D  232  THR LYS ALA ASP LEU ILE ASN ASN LEU GLY THR ILE ALA          
SEQRES   9 D  232  LYS SER GLY THR LYS ALA PHE MET GLU ALA LEU GLN ALA          
SEQRES  10 D  232  GLY ALA ASP ILE SER MET ILE GLY GLN PHE GLY VAL GLY          
SEQRES  11 D  232  PHE TYR SER ALA TYR LEU VAL ALA GLU LYS VAL THR VAL          
SEQRES  12 D  232  ILE THR LYS HIS ASN ASP ASP GLU GLN TYR ALA TRP GLU          
SEQRES  13 D  232  SER SER ALA GLY GLY SER PHE THR VAL ARG THR ASP THR          
SEQRES  14 D  232  GLY GLU PRO MET GLY ARG GLY THR LYS VAL ILE LEU HIS          
SEQRES  15 D  232  LEU LYS GLU ASP GLN THR GLU TYR LEU GLU GLU ARG ARG          
SEQRES  16 D  232  ILE LYS GLU ILE VAL LYS LYS HIS SER GLN PHE ILE GLY          
SEQRES  17 D  232  TYR PRO ILE THR LEU PHE VAL GLU LYS GLU LEU GLU HIS          
SEQRES  18 D  232  HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS                  
HET    PFT  A 901      19                                                       
HET    PFT  B 901      19                                                       
HET    PFT  C 901      19                                                       
HET    PFT  D 901      19                                                       
HETNAM     PFT 4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)BENZENE-1,3-             
HETNAM   2 PFT  DIOL                                                            
FORMUL   5  PFT    4(C15 H13 N O3)                                              
FORMUL   9  HOH   *389(H2 O)                                                    
HELIX    1   1 GLN A   23  THR A   36  1                                  14    
HELIX    2   2 GLU A   42  ASP A   66  1                                  25    
HELIX    3   3 PRO A   67  ASP A   71  5                                   5    
HELIX    4   4 THR A   99  ASN A  105  1                                   7    
HELIX    5   5 GLY A  114  ALA A  124  1                                  11    
HELIX    6   6 ILE A  128  GLY A  135  5                                   8    
HELIX    7   7 VAL A  136  LEU A  143  5                                   8    
HELIX    8   8 GLU A  192  LEU A  198  5                                   7    
HELIX    9   9 GLU A  199  SER A  211  1                                  13    
HELIX   10  10 GLN B   23  THR B   36  1                                  14    
HELIX   11  11 GLU B   42  LEU B   64  1                                  23    
HELIX   12  12 THR B   65  GLY B   73  5                                   9    
HELIX   13  13 THR B   99  LEU B  107  1                                   9    
HELIX   14  14 GLY B  114  GLN B  123  1                                  10    
HELIX   15  15 ASP B  127  GLY B  135  5                                   9    
HELIX   16  16 VAL B  136  LEU B  143  5                                   8    
HELIX   17  17 GLU B  192  LEU B  198  5                                   7    
HELIX   18  18 GLU B  199  SER B  211  1                                  13    
HELIX   19  19 GLN C   23  ASN C   35  1                                  13    
HELIX   20  20 GLU C   42  ASP C   66  1                                  25    
HELIX   21  21 PRO C   67  GLY C   73  5                                   7    
HELIX   22  22 THR C   99  LEU C  107  1                                   9    
HELIX   23  23 GLY C  114  GLY C  125  1                                  12    
HELIX   24  24 ASP C  127  GLY C  135  5                                   9    
HELIX   25  25 VAL C  136  LEU C  143  5                                   8    
HELIX   26  26 GLU C  192  LEU C  198  5                                   7    
HELIX   27  27 GLU C  199  SER C  211  1                                  13    
HELIX   28  28 GLN D   23  THR D   36  1                                  14    
HELIX   29  29 GLU D   42  ASP D   66  1                                  25    
HELIX   30  30 PRO D   67  ASP D   71  5                                   5    
HELIX   31  31 THR D   99  ASN D  105  1                                   7    
HELIX   32  32 GLY D  114  ALA D  124  1                                  11    
HELIX   33  33 ASP D  127  GLY D  135  5                                   9    
HELIX   34  34 VAL D  136  LEU D  143  5                                   8    
HELIX   35  35 GLU D  192  LEU D  198  5                                   7    
HELIX   36  36 GLU D  199  SER D  211  1                                  13    
SHEET    1   A16 ILE A 218  LEU A 220  0                                        
SHEET    2   A16 ILE A  78  ASN A  83  1  N  LEU A  80   O  THR A 219           
SHEET    3   A16 THR A  88  ASP A  93 -1  O  VAL A  92   N  ASN A  79           
SHEET    4   A16 GLY A 183  LEU A 190 -1  O  VAL A 186   N  ILE A  91           
SHEET    5   A16 ALA A 145  LYS A 153 -1  N  ILE A 151   O  LYS A 185           
SHEET    6   A16 TYR A 160  SER A 164 -1  O  TRP A 162   N  VAL A 150           
SHEET    7   A16 SER A 169  THR A 174 -1  O  ARG A 173   N  ALA A 161           
SHEET    8   A16 GLU A  13  ALA A  21 -1  N  PHE A  20   O  PHE A 170           
SHEET    9   A16 GLU C  13  ALA C  21 -1  O  THR C  19   N  GLU A  13           
SHEET   10   A16 SER C 169  THR C 174 -1  O  PHE C 170   N  PHE C  20           
SHEET   11   A16 GLN C 159  SER C 164 -1  N  GLU C 163   O  THR C 171           
SHEET   12   A16 ALA C 145  LYS C 153 -1  N  VAL C 150   O  TRP C 162           
SHEET   13   A16 GLY C 183  LEU C 190 -1  O  ILE C 187   N  THR C 149           
SHEET   14   A16 THR C  88  ASP C  93 -1  N  ILE C  91   O  VAL C 186           
SHEET   15   A16 ILE C  78  ASN C  83 -1  N  ASN C  79   O  VAL C  92           
SHEET   16   A16 ILE C 218  LEU C 220  1  O  THR C 219   N  LEU C  80           
SHEET    1   B16 VAL B  17  ALA B  21  0                                        
SHEET    2   B16 SER B 169  THR B 174 -1  O  PHE B 170   N  PHE B  20           
SHEET    3   B16 GLN B 159  SER B 164 -1  N  ALA B 161   O  ARG B 173           
SHEET    4   B16 ALA B 145  LYS B 153 -1  N  VAL B 150   O  TRP B 162           
SHEET    5   B16 GLY B 183  LEU B 190 -1  O  ILE B 187   N  THR B 149           
SHEET    6   B16 THR B  88  ASP B  93 -1  N  ILE B  91   O  VAL B 186           
SHEET    7   B16 ILE B  78  ASN B  83 -1  N  ASN B  79   O  VAL B  92           
SHEET    8   B16 ILE B 218  GLU B 225  1  O  THR B 219   N  LEU B  80           
SHEET    9   B16 ILE D 218  GLU D 225 -1  O  LYS D 224   N  LEU B 220           
SHEET   10   B16 ILE D  78  ASN D  83  1  N  LEU D  80   O  THR D 219           
SHEET   11   B16 THR D  88  ASP D  93 -1  O  THR D  88   N  ASN D  83           
SHEET   12   B16 GLY D 183  LEU D 190 -1  O  VAL D 186   N  ILE D  91           
SHEET   13   B16 ALA D 145  LYS D 153 -1  N  THR D 149   O  ILE D 187           
SHEET   14   B16 GLN D 159  SER D 164 -1  O  TRP D 162   N  VAL D 150           
SHEET   15   B16 SER D 169  THR D 174 -1  O  ARG D 173   N  ALA D 161           
SHEET   16   B16 VAL D  17  ALA D  21 -1  N  PHE D  20   O  PHE D 170           
SITE     1 AC1  8 ASN A  51  ALA A  55  ASP A  93  ILE A  96                    
SITE     2 AC1  8 MET A  98  LEU A 107  THR A 184  HOH A 240                    
SITE     1 AC2 11 HOH B   4  ASN B  51  ASP B  54  ALA B  55                    
SITE     2 AC2 11 LYS B  58  ASP B  93  ILE B  96  GLY B  97                    
SITE     3 AC2 11 MET B  98  THR B 184  VAL B 186                               
SITE     1 AC3  9 ASN C  51  ALA C  55  ASP C  93  ILE C  96                    
SITE     2 AC3  9 GLY C  97  MET C  98  THR C 184  VAL C 186                    
SITE     3 AC3  9 HOH C 241                                                     
SITE     1 AC4 10 HOH D   2  LEU D  48  ASN D  51  ALA D  55                    
SITE     2 AC4 10 ASP D  93  GLY D  97  MET D  98  THR D 184                    
SITE     3 AC4 10 VAL D 186  HOH D 242                                          
CRYST1   46.773   82.958  219.325  90.00  90.00  90.00 P 21 21 21   16          
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      0.021380  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.012054  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.004559        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system