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Entry: 2OKG
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HEADER    TRANSCRIPTION                           16-JAN-07   2OKG              
TITLE     STRUCTURE OF EFFECTOR BINDING DOMAIN OF CENTRAL GLYCOLYTIC            
TITLE    2 GENE REGULATOR (CGGR) FROM B. SUBTILIS                               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CENTRAL GLYCOLYTIC GENE REGULATOR;                         
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: C-TERMINAL DOMAIN, RESIDUES 89-340;                        
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS;                              
SOURCE   3 ORGANISM_TAXID: 1423;                                                
SOURCE   4 STRAIN: 168;                                                         
SOURCE   5 GENE: CGGR;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PMCSG7                                    
KEYWDS    ALPHA/BETA/ALPHA SANDWICH, ROSSMANN-LIKE FOLD, STRUCTURAL             
KEYWDS   2 GENOMICS, PSI-2, PROTEIN STRUCTURE INITIATIVE, MIDWEST               
KEYWDS   3 CENTER FOR STRUCTURAL GENOMICS, MCSG, TRANSCRIPTION                  
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    P.REZACOVA,S.F.MOY,A.JOACHIMIAK,Z.OTWINOWSKI,MIDWEST CENTER           
AUTHOR   2 FOR STRUCTURAL GENOMICS (MCSG)                                       
REVDAT   4   09-JUN-09 2OKG    1       REVDAT                                   
REVDAT   3   24-FEB-09 2OKG    1       VERSN                                    
REVDAT   2   06-JAN-09 2OKG    1       JRNL                                     
REVDAT   1   30-JAN-07 2OKG    0                                                
JRNL        AUTH   P.REZACOVA,M.KOZISEK,S.F.MOY,I.SIEGLOVA,                     
JRNL        AUTH 2 A.JOACHIMIAK,M.MACHIUS,Z.OTWINOWSKI                          
JRNL        TITL   CRYSTAL STRUCTURES OF THE EFFECTOR-BINDING DOMAIN            
JRNL        TITL 2 OF REPRESSOR CENTRAL GLYCOLYTIC GENE REGULATOR FROM          
JRNL        TITL 3 BACILLUS SUBTILIS REVEAL LIGAND-INDUCED STRUCTURAL           
JRNL        TITL 4 CHANGES UPON BINDING OF SEVERAL GLYCOLYTIC                   
JRNL        TITL 5 INTERMEDIATES.                                               
JRNL        REF    MOL.MICROBIOL.                V.  69   895 2008              
JRNL        REFN                   ISSN 0950-382X                               
JRNL        PMID   18554327                                                     
JRNL        DOI    10.1111/J.1365-2958.2008.06318.X                             
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.65 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.2.0019                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.65                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 34.04                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 96.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 57112                          
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) : 0.198                           
REMARK   3   R VALUE            (WORKING SET) : 0.196                           
REMARK   3   FREE R VALUE                     : 0.239                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 3089                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.65                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.69                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 4185                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 96.89                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2310                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 232                          
REMARK   3   BIN FREE R VALUE                    : 0.2900                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 3882                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 13                                      
REMARK   3   SOLVENT ATOMS            : 472                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 23.00                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 18.54                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.36000                                              
REMARK   3    B22 (A**2) : 0.04000                                              
REMARK   3    B33 (A**2) : -0.40000                                             
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 OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.111         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.113         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.083         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 4.799         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.955                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.932                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  3964 ; 0.016 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  5369 ; 1.479 ; 1.980       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   539 ; 5.389 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   160 ;34.903 ;25.125       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   753 ;13.711 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    23 ;15.991 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   623 ; 0.105 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  2919 ; 0.006 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  1907 ; 0.216 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  2758 ; 0.303 ; 0.200       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   367 ; 0.164 ; 0.200       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):    47 ; 0.191 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):    27 ; 0.177 ; 0.200       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  2633 ; 0.877 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  4104 ; 1.257 ; 2.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  1483 ; 2.214 ; 3.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  1248 ; 3.335 ; 4.500       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 28                                         
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    89        A    93                          
REMARK   3    ORIGIN FOR THE GROUP (A):  37.7781 104.1525  26.5654              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2437 T22:   0.0194                                     
REMARK   3      T33:   0.2538 T12:  -0.0377                                     
REMARK   3      T13:   0.1023 T23:   0.0072                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  27.5194 L22:  65.2198                                     
REMARK   3      L33:   9.9274 L12:  -1.0926                                     
REMARK   3      L13:  -7.2675 L23:   2.5086                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.4750 S12:  -0.6872 S13:  -0.7796                       
REMARK   3      S21:   0.5928 S22:  -0.4397 S23:  -1.5905                       
REMARK   3      S31:  -0.7893 S32:   0.2843 S33:  -0.0353                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    94        A   120                          
REMARK   3    ORIGIN FOR THE GROUP (A):  36.1811  93.3164  22.0984              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0973 T22:   0.0370                                     
REMARK   3      T33:   0.1650 T12:   0.0233                                     
REMARK   3      T13:   0.0885 T23:  -0.0435                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.4303 L22:   2.3470                                     
REMARK   3      L33:   4.4992 L12:   1.6901                                     
REMARK   3      L13:  -1.3054 L23:  -0.4665                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0260 S12:  -0.2189 S13:   0.2400                       
REMARK   3      S21:   0.2548 S22:  -0.0763 S23:   0.6433                       
REMARK   3      S31:  -0.0277 S32:  -0.0794 S33:   0.0503                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   121        A   142                          
REMARK   3    ORIGIN FOR THE GROUP (A):  49.0314  94.9642  14.6381              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0876 T22:   0.0343                                     
REMARK   3      T33:   0.0039 T12:  -0.0365                                     
REMARK   3      T13:  -0.0102 T23:   0.0116                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.7791 L22:   4.1969                                     
REMARK   3      L33:   3.1867 L12:  -3.6384                                     
REMARK   3      L13:   3.3849 L23:  -1.4662                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1757 S12:   0.0628 S13:   0.1724                       
REMARK   3      S21:   0.1412 S22:   0.0439 S23:   0.2047                       
REMARK   3      S31:  -0.2856 S32:   0.2053 S33:   0.1318                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   143        A   158                          
REMARK   3    ORIGIN FOR THE GROUP (A):  48.8047  89.0333   7.0734              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0517 T22:   0.0516                                     
REMARK   3      T33:  -0.0592 T12:  -0.0120                                     
REMARK   3      T13:  -0.0082 T23:   0.0089                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.1488 L22:   1.7752                                     
REMARK   3      L33:   1.4674 L12:   0.1635                                     
REMARK   3      L13:   0.4175 L23:   1.5405                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0445 S12:   0.2870 S13:   0.2477                       
REMARK   3      S21:  -0.2199 S22:   0.0234 S23:   0.1186                       
REMARK   3      S31:  -0.2271 S32:   0.2158 S33:  -0.0679                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   159        A   178                          
REMARK   3    ORIGIN FOR THE GROUP (A):  56.4334  87.5314   9.4153              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0762 T22:   0.1331                                     
REMARK   3      T33:  -0.0112 T12:  -0.0187                                     
REMARK   3      T13:   0.0036 T23:  -0.0197                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.9703 L22:   2.5548                                     
REMARK   3      L33:   2.3151 L12:  -0.0860                                     
REMARK   3      L13:  -0.1526 L23:   0.0997                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0835 S12:   0.2030 S13:   0.2682                       
REMARK   3      S21:   0.1615 S22:   0.0786 S23:  -0.0687                       
REMARK   3      S31:  -0.0677 S32:   0.3654 S33:   0.0048                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   179        A   184                          
REMARK   3    ORIGIN FOR THE GROUP (A):  43.9076  79.5352  -7.0145              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2926 T22:   0.4461                                     
REMARK   3      T33:   0.3469 T12:  -0.0884                                     
REMARK   3      T13:  -0.1329 T23:  -0.0024                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  22.1784 L22:  41.6485                                     
REMARK   3      L33:  13.1347 L12:  28.8900                                     
REMARK   3      L13: -16.1214 L23: -23.3847                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -2.6349 S12:   2.0590 S13:   1.2236                       
REMARK   3      S21:  -2.7912 S22:   4.2119 S23:   3.0384                       
REMARK   3      S31:  -0.6943 S32:   1.1172 S33:  -1.5770                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   185        A   203                          
REMARK   3    ORIGIN FOR THE GROUP (A):  55.7990  87.6209   2.1845              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1391 T22:   0.1531                                     
REMARK   3      T33:  -0.0152 T12:  -0.0166                                     
REMARK   3      T13:   0.0006 T23:   0.0025                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.7045 L22:   4.2811                                     
REMARK   3      L33:   5.6226 L12:  -0.4581                                     
REMARK   3      L13:  -0.9368 L23:   3.6256                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0497 S12:   0.2104 S13:   0.1938                       
REMARK   3      S21:  -0.4280 S22:  -0.0233 S23:  -0.0004                       
REMARK   3      S31:  -0.5866 S32:   0.1271 S33:  -0.0264                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   204        A   221                          
REMARK   3    ORIGIN FOR THE GROUP (A):  50.1278  68.5263  -5.9160              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1143 T22:   0.0615                                     
REMARK   3      T33:   0.0436 T12:  -0.0051                                     
REMARK   3      T13:   0.0420 T23:   0.0066                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.0314 L22:   5.4456                                     
REMARK   3      L33:   4.2381 L12:   1.1352                                     
REMARK   3      L13:  -0.5357 L23:   3.5154                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1179 S12:  -0.1635 S13:  -0.2942                       
REMARK   3      S21:   0.3770 S22:  -0.0082 S23:   0.2185                       
REMARK   3      S31:   0.2891 S32:   0.0238 S33:   0.1261                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   222        A   243                          
REMARK   3    ORIGIN FOR THE GROUP (A):  51.8261  76.8985   7.5992              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0921 T22:   0.0445                                     
REMARK   3      T33:  -0.0356 T12:   0.0116                                     
REMARK   3      T13:  -0.0036 T23:   0.0025                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.9312 L22:   1.4426                                     
REMARK   3      L33:   2.0796 L12:   0.9510                                     
REMARK   3      L13:  -0.0088 L23:   0.4688                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2412 S12:   0.0350 S13:  -0.0584                       
REMARK   3      S21:  -0.0006 S22:   0.2664 S23:  -0.1477                       
REMARK   3      S31:   0.2613 S32:   0.3039 S33:  -0.0252                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   244        A   252                          
REMARK   3    ORIGIN FOR THE GROUP (A):  32.4755  82.1949  -0.8773              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2325 T22:   0.2907                                     
REMARK   3      T33:   0.1431 T12:  -0.1019                                     
REMARK   3      T13:  -0.1161 T23:   0.1360                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  17.0994 L22:  18.2725                                     
REMARK   3      L33:  42.1675 L12:   0.5426                                     
REMARK   3      L13: -15.0821 L23:  -3.0164                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.5551 S12:   1.8293 S13:   1.2322                       
REMARK   3      S21:  -1.2967 S22:   0.1931 S23:   0.2230                       
REMARK   3      S31:  -0.8470 S32:  -0.9227 S33:   0.3620                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   253        A   285                          
REMARK   3    ORIGIN FOR THE GROUP (A):  31.2589  74.4184   5.6696              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0742 T22:   0.0518                                     
REMARK   3      T33:   0.0021 T12:  -0.0408                                     
REMARK   3      T13:  -0.0075 T23:   0.0175                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.3406 L22:   3.2505                                     
REMARK   3      L33:   2.8111 L12:   0.1839                                     
REMARK   3      L13:   1.5805 L23:   0.9458                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0280 S12:   0.1797 S13:   0.1417                       
REMARK   3      S21:  -0.2804 S22:  -0.0656 S23:   0.1014                       
REMARK   3      S31:   0.2163 S32:  -0.1367 S33:   0.0377                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   286        A   295                          
REMARK   3    ORIGIN FOR THE GROUP (A):  45.2256  72.0404   8.2469              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1573 T22:   0.1058                                     
REMARK   3      T33:   0.1530 T12:   0.0066                                     
REMARK   3      T13:   0.0059 T23:  -0.0448                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7607 L22:   0.4413                                     
REMARK   3      L33:  12.7246 L12:   0.4689                                     
REMARK   3      L13:   0.3850 L23:   1.6187                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0185 S12:   0.0113 S13:  -0.5444                       
REMARK   3      S21:   0.0404 S22:   0.0252 S23:  -0.2133                       
REMARK   3      S31:   0.6724 S32:   0.2902 S33:  -0.0067                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   296        A   333                          
REMARK   3    ORIGIN FOR THE GROUP (A):  38.1696  85.2618  17.0139              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0304 T22:  -0.0165                                     
REMARK   3      T33:   0.0133 T12:  -0.0134                                     
REMARK   3      T13:   0.0096 T23:  -0.0127                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.0402 L22:   1.9560                                     
REMARK   3      L33:   2.3416 L12:   1.3504                                     
REMARK   3      L13:  -0.4575 L23:   0.7459                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1165 S12:  -0.1606 S13:   0.0908                       
REMARK   3      S21:   0.1678 S22:  -0.1192 S23:   0.2982                       
REMARK   3      S31:   0.1190 S32:  -0.0889 S33:   0.0027                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   334        A   338                          
REMARK   3    ORIGIN FOR THE GROUP (A):  27.4587  94.1231  20.7978              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1684 T22:   0.1760                                     
REMARK   3      T33:   0.5349 T12:   0.0342                                     
REMARK   3      T13:   0.1864 T23:  -0.0606                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  19.4461 L22:  34.9677                                     
REMARK   3      L33:   9.7125 L12:  10.4063                                     
REMARK   3      L13:  -8.5361 L23: -15.0703                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   1.0995 S12:  -0.3741 S13:   1.7561                       
REMARK   3      S21:   1.8565 S22:  -0.6130 S23:   3.9037                       
REMARK   3      S31:  -0.7171 S32:  -0.7239 S33:  -0.4866                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 15                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B    88        B   102                          
REMARK   3    ORIGIN FOR THE GROUP (A):  76.1855 103.2426 -26.2521              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2213 T22:   0.2185                                     
REMARK   3      T33:   0.3176 T12:  -0.0818                                     
REMARK   3      T13:   0.0023 T23:   0.0417                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0364 L22:  23.8590                                     
REMARK   3      L33:   9.0632 L12:  -0.9307                                     
REMARK   3      L13:  -0.2988 L23:   6.9195                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1264 S12:  -0.2092 S13:   0.0488                       
REMARK   3      S21:  -0.7960 S22:  -0.2765 S23:   0.8801                       
REMARK   3      S31:  -0.6553 S32:  -0.0458 S33:   0.4029                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 16                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   103        B   121                          
REMARK   3    ORIGIN FOR THE GROUP (A):  74.5368  95.0498 -21.8113              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0471 T22:   0.0157                                     
REMARK   3      T33:   0.2847 T12:  -0.0364                                     
REMARK   3      T13:   0.0625 T23:  -0.0135                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.8004 L22:   4.2537                                     
REMARK   3      L33:  10.5709 L12:  -1.7768                                     
REMARK   3      L13:  -2.3127 L23:   2.2669                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2115 S12:   0.0834 S13:   1.0140                       
REMARK   3      S21:  -0.2890 S22:   0.2269 S23:  -0.5046                       
REMARK   3      S31:  -0.0384 S32:   0.5003 S33:  -0.4385                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 17                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   122        B   139                          
REMARK   3    ORIGIN FOR THE GROUP (A):  62.4073  97.1434 -20.2757              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0508 T22:  -0.0189                                     
REMARK   3      T33:   0.2464 T12:   0.0091                                     
REMARK   3      T13:   0.0561 T23:   0.0408                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.4214 L22:   2.5903                                     
REMARK   3      L33:   8.2052 L12:   1.4742                                     
REMARK   3      L13:   4.0152 L23:   1.8638                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1532 S12:   0.1610 S13:   0.6438                       
REMARK   3      S21:  -0.2372 S22:   0.0386 S23:  -0.0155                       
REMARK   3      S31:  -0.1553 S32:  -0.0167 S33:  -0.1919                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 18                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   140        B   156                          
REMARK   3    ORIGIN FOR THE GROUP (A):  57.6603  87.5847 -19.7888              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0085 T22:   0.0306                                     
REMARK   3      T33:  -0.0052 T12:  -0.0053                                     
REMARK   3      T13:   0.0124 T23:   0.0056                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.0461 L22:   2.7111                                     
REMARK   3      L33:   2.8550 L12:   0.7214                                     
REMARK   3      L13:   1.4086 L23:   0.7969                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1025 S12:   0.0300 S13:   0.3799                       
REMARK   3      S21:  -0.0120 S22:  -0.0315 S23:   0.0324                       
REMARK   3      S31:   0.0447 S32:  -0.2664 S33:  -0.0710                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 19                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   157        B   174                          
REMARK   3    ORIGIN FOR THE GROUP (A):  51.7964  92.6066 -20.9559              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1061 T22:   0.0882                                     
REMARK   3      T33:   0.1612 T12:   0.0412                                     
REMARK   3      T13:   0.0040 T23:   0.0415                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.1503 L22:   2.0163                                     
REMARK   3      L33:   2.0392 L12:   0.3655                                     
REMARK   3      L13:   0.2797 L23:   0.5268                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0070 S12:   0.1882 S13:   0.8975                       
REMARK   3      S21:  -0.3032 S22:  -0.1068 S23:   0.2435                       
REMARK   3      S31:  -0.3556 S32:  -0.3800 S33:   0.0998                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 20                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   175        B   186                          
REMARK   3    ORIGIN FOR THE GROUP (A):  61.6663  77.7754 -11.0132              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1034 T22:   0.0652                                     
REMARK   3      T33:  -0.0073 T12:  -0.0305                                     
REMARK   3      T13:   0.0171 T23:   0.0321                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.8386 L22:   1.9510                                     
REMARK   3      L33:   3.9370 L12:  -1.6002                                     
REMARK   3      L13:   0.0468 L23:   0.6850                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0214 S12:  -0.3741 S13:  -0.3075                       
REMARK   3      S21:   0.0884 S22:  -0.0408 S23:  -0.1021                       
REMARK   3      S31:   0.4420 S32:  -0.0576 S33:   0.0194                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 21                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   187        B   206                          
REMARK   3    ORIGIN FOR THE GROUP (A):  51.3180  84.3191 -14.2018              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0453 T22:   0.0964                                     
REMARK   3      T33:  -0.0184 T12:  -0.0029                                     
REMARK   3      T13:   0.0074 T23:  -0.0354                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.8559 L22:   6.3857                                     
REMARK   3      L33:   2.0535 L12:  -1.7882                                     
REMARK   3      L13:   0.3948 L23:  -2.5115                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0710 S12:  -0.1657 S13:   0.2091                       
REMARK   3      S21:   0.0894 S22:  -0.0254 S23:   0.2441                       
REMARK   3      S31:  -0.0725 S32:  -0.1093 S33:  -0.0456                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 22                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   207        B   221                          
REMARK   3    ORIGIN FOR THE GROUP (A):  55.4880  63.1249 -14.0426              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0868 T22:   0.0179                                     
REMARK   3      T33:   0.0863 T12:   0.0220                                     
REMARK   3      T13:   0.0386 T23:   0.0334                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.4123 L22:   9.8538                                     
REMARK   3      L33:   4.3216 L12:  -4.2528                                     
REMARK   3      L13:   2.7861 L23:  -3.0845                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0955 S12:   0.3975 S13:   0.3084                       
REMARK   3      S21:  -0.1619 S22:  -0.3090 S23:  -0.3091                       
REMARK   3      S31:   0.0504 S32:   0.2018 S33:   0.2135                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 23                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   222        B   242                          
REMARK   3    ORIGIN FOR THE GROUP (A):  55.5030  77.9024 -23.3041              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0292 T22:   0.0563                                     
REMARK   3      T33:  -0.0145 T12:  -0.0071                                     
REMARK   3      T13:  -0.0073 T23:  -0.0264                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.4340 L22:   1.1941                                     
REMARK   3      L33:   1.1363 L12:   0.8759                                     
REMARK   3      L13:   0.2157 L23:  -0.0346                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0985 S12:   0.3788 S13:  -0.2502                       
REMARK   3      S21:  -0.0566 S22:   0.1619 S23:   0.0834                       
REMARK   3      S31:   0.0222 S32:  -0.1085 S33:  -0.0635                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 24                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   243        B   259                          
REMARK   3    ORIGIN FOR THE GROUP (A):  73.8074  73.6998  -8.8437              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2563 T22:   0.1705                                     
REMARK   3      T33:   0.0079 T12:   0.1056                                     
REMARK   3      T13:  -0.0247 T23:   0.0462                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.9024 L22:   5.7766                                     
REMARK   3      L33:   6.8701 L12:  -2.6644                                     
REMARK   3      L13:  -0.0006 L23:  -0.5863                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0916 S12:  -0.6296 S13:  -0.5437                       
REMARK   3      S21:   0.2993 S22:   0.1026 S23:   0.2876                       
REMARK   3      S31:   0.8387 S32:   0.2529 S33:  -0.0109                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 25                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   260        B   287                          
REMARK   3    ORIGIN FOR THE GROUP (A):  74.9574  73.3022 -18.8848              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1104 T22:   0.0560                                     
REMARK   3      T33:  -0.0208 T12:   0.0565                                     
REMARK   3      T13:   0.0229 T23:  -0.0129                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.5721 L22:   5.9696                                     
REMARK   3      L33:   2.4090 L12:  -0.5784                                     
REMARK   3      L13:   0.0265 L23:   0.0652                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1767 S12:  -0.1653 S13:  -0.2425                       
REMARK   3      S21:   0.2284 S22:   0.1256 S23:  -0.0516                       
REMARK   3      S31:   0.3770 S32:   0.1923 S33:   0.0512                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 26                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   288        B   305                          
REMARK   3    ORIGIN FOR THE GROUP (A):  63.3632  80.4710 -27.0782              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0711 T22:   0.0957                                     
REMARK   3      T33:  -0.0026 T12:  -0.0253                                     
REMARK   3      T13:   0.0015 T23:   0.0111                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.7878 L22:   2.2424                                     
REMARK   3      L33:   2.0232 L12:  -0.4810                                     
REMARK   3      L13:  -0.3450 L23:   1.1596                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0402 S12:   0.5569 S13:  -0.2700                       
REMARK   3      S21:  -0.2729 S22:   0.0144 S23:  -0.0110                       
REMARK   3      S31:   0.1148 S32:  -0.1241 S33:   0.0258                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 27                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   306        B   329                          
REMARK   3    ORIGIN FOR THE GROUP (A):  75.2219  87.1330 -22.9278              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0174 T22:   0.0177                                     
REMARK   3      T33:   0.0223 T12:  -0.0110                                     
REMARK   3      T13:   0.0172 T23:  -0.0020                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.4960 L22:   2.6012                                     
REMARK   3      L33:   3.9330 L12:  -0.8965                                     
REMARK   3      L13:  -0.7469 L23:   1.4743                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0247 S12:   0.1359 S13:   0.6166                       
REMARK   3      S21:  -0.0259 S22:   0.1441 S23:  -0.2338                       
REMARK   3      S31:   0.0832 S32:   0.2792 S33:  -0.1687                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 28                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   330        B   338                          
REMARK   3    ORIGIN FOR THE GROUP (A):  81.8628  95.7513 -19.1502              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0341 T22:   0.0733                                     
REMARK   3      T33:   0.3719 T12:  -0.0678                                     
REMARK   3      T13:   0.0172 T23:  -0.1500                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  11.8730 L22:  21.0548                                     
REMARK   3      L33:  17.9754 L12:  -4.5531                                     
REMARK   3      L13:  -8.9498 L23:   5.7394                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3852 S12:  -0.4501 S13:   1.9964                       
REMARK   3      S21:   0.2757 S22:   0.0052 S23:  -0.5361                       
REMARK   3      S31:  -0.5529 S32:   0.4104 S33:  -0.3904                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : BABINET MODEL WITH MASK                              
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.40                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE          
REMARK   3  RIDING POSITIONS                                                    
REMARK   4                                                                      
REMARK   4 2OKG COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 17-JAN-07.                  
REMARK 100 THE RCSB ID CODE IS RCSB041247.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 11-JUN-06                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 19-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97900                            
REMARK 200  MONOCHROMATOR                  : ROSENBAUM-ROCK HIGH-               
REMARK 200                                   RESOLUTION DOUBLE-CRYSTAL, SI      
REMARK 200                                   111                                
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-3000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-3000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 62805                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.650                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 97.1                               
REMARK 200  DATA REDUNDANCY                : 5.300                              
REMARK 200  R MERGE                    (I) : 0.08700                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 52.2000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.65                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.66                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.2                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.60                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.62700                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.600                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SAD                          
REMARK 200 SOFTWARE USED: MLPHARE                                               
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 46.56                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.30                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: RESERVOIR: 16% PEG3350, 0.1M MES PH      
REMARK 280  6.5, 0.1M MGCL2, 0.1M 6-AMINOHEXANOIC ACID. PROTEIN: 26.2MG/        
REMARK 280  ML. DROPS: 1+1 MICROLITER, VAPOR DIFFUSION, HANGING DROP,           
REMARK 280  TEMPERATURE 298K                                                    
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       26.30150            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       58.36050            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       41.90200            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       58.36050            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       26.30150            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       41.90200            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT             
REMARK 300 WHICH CONSISTS OF 2 CHAIN(S). SEE REMARK 350 FOR                     
REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S).                
REMARK 300 AUTHORS STATE THAT THE DIMER PRESENT IN THE ASYMMETRIC               
REMARK 300 UNIT IS PRESUMABLY THE BIOLOGICAL RELEVANT UNIT                      
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 2670 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 22220 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -45.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 2430 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 22460 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -44.0 KCAL/MOL                        
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 APPLY THE FOLLOWING TO CHAINS: B                                     
REMARK 350   BIOMT1   2  1.000000  0.000000  0.000000       26.30150            
REMARK 350   BIOMT2   2  0.000000 -1.000000  0.000000      209.51000            
REMARK 350   BIOMT3   2  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     SER A    86                                                      
REMARK 465     GLU A   180                                                      
REMARK 465     ASP A   181                                                      
REMARK 465     VAL A   182                                                      
REMARK 465     ASP A   339                                                      
REMARK 465     GLU A   340                                                      
REMARK 465     SER B    86                                                      
REMARK 465     ASN B    87                                                      
REMARK 465     ASP B   339                                                      
REMARK 465     GLU B   340                                                      
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     LYS B  89    CD   CE   NZ                                        
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 B   727     O    HOH B   755              2.11            
REMARK 500   O    HOH B   563     O    HOH B   614              2.19            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    GLY A 179   C     GLY A 179   O       0.136                       
REMARK 500    GLN A 249   CD    GLN A 249   OE1     0.143                       
REMARK 500    SER B 120   CB    SER B 120   OG      0.118                       
REMARK 500    GLU B 330   CB    GLU B 330   CG      0.145                       
REMARK 500    GLU B 330   CG    GLU B 330   CD      0.132                       
REMARK 500    GLU B 330   CD    GLU B 330   OE1     0.096                       
REMARK 500    GLU B 330   CD    GLU B 330   OE2    -0.108                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    ARG A 338   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.9 DEGREES          
REMARK 500    GLU B 330   OE1 -  CD  -  OE2 ANGL. DEV. =   8.3 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    PHE A 205      150.04    -48.70                                   
REMARK 500    ASN A 252       51.39   -104.75                                   
REMARK 500    ARG B 175     -120.89   -138.97                                   
REMARK 500    PHE B 271       41.77     38.96                                   
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 CL A 601                  
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL A 602                  
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL A 603                  
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE G3H B 501                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: APC85550   RELATED DB: TARGETDB                          
DBREF  2OKG A   89   340  UNP    O32253   CGGR_BACSU      89    340             
DBREF  2OKG B   89   340  UNP    O32253   CGGR_BACSU      89    340             
SEQADV 2OKG SER A   86  UNP  O32253              CLONING ARTIFACT               
SEQADV 2OKG ASN A   87  UNP  O32253              CLONING ARTIFACT               
SEQADV 2OKG ALA A   88  UNP  O32253              CLONING ARTIFACT               
SEQADV 2OKG MSE A  127  UNP  O32253    MET   127 MODIFIED RESIDUE               
SEQADV 2OKG MSE A  135  UNP  O32253    MET   135 MODIFIED RESIDUE               
SEQADV 2OKG MSE A  159  UNP  O32253    MET   159 MODIFIED RESIDUE               
SEQADV 2OKG MSE A  160  UNP  O32253    MET   160 MODIFIED RESIDUE               
SEQADV 2OKG MSE A  193  UNP  O32253    MET   193 MODIFIED RESIDUE               
SEQADV 2OKG MSE A  236  UNP  O32253    MET   236 MODIFIED RESIDUE               
SEQADV 2OKG MSE A  247  UNP  O32253    MET   247 MODIFIED RESIDUE               
SEQADV 2OKG MSE A  290  UNP  O32253    MET   290 MODIFIED RESIDUE               
SEQADV 2OKG SER B   86  UNP  O32253              CLONING ARTIFACT               
SEQADV 2OKG ASN B   87  UNP  O32253              CLONING ARTIFACT               
SEQADV 2OKG ALA B   88  UNP  O32253              CLONING ARTIFACT               
SEQADV 2OKG MSE B  127  UNP  O32253    MET   127 MODIFIED RESIDUE               
SEQADV 2OKG MSE B  135  UNP  O32253    MET   135 MODIFIED RESIDUE               
SEQADV 2OKG MSE B  159  UNP  O32253    MET   159 MODIFIED RESIDUE               
SEQADV 2OKG MSE B  160  UNP  O32253    MET   160 MODIFIED RESIDUE               
SEQADV 2OKG MSE B  193  UNP  O32253    MET   193 MODIFIED RESIDUE               
SEQADV 2OKG MSE B  236  UNP  O32253    MET   236 MODIFIED RESIDUE               
SEQADV 2OKG MSE B  247  UNP  O32253    MET   247 MODIFIED RESIDUE               
SEQADV 2OKG MSE B  290  UNP  O32253    MET   290 MODIFIED RESIDUE               
SEQRES   1 A  255  SER ASN ALA LYS ASP VAL LEU GLY LEU THR LEU LEU GLU          
SEQRES   2 A  255  LYS THR LEU LYS GLU ARG LEU ASN LEU LYS ASP ALA ILE          
SEQRES   3 A  255  ILE VAL SER GLY ASP SER ASP GLN SER PRO TRP VAL LYS          
SEQRES   4 A  255  LYS GLU MSE GLY ARG ALA ALA VAL ALA CYS MSE LYS LYS          
SEQRES   5 A  255  ARG PHE SER GLY LYS ASN ILE VAL ALA VAL THR GLY GLY          
SEQRES   6 A  255  THR THR ILE GLU ALA VAL ALA GLU MSE MSE THR PRO ASP          
SEQRES   7 A  255  SER LYS ASN ARG GLU LEU LEU PHE VAL PRO ALA ARG GLY          
SEQRES   8 A  255  GLY LEU GLY GLU ASP VAL LYS ASN GLN ALA ASN THR ILE          
SEQRES   9 A  255  CYS ALA HIS MSE ALA GLU LYS ALA SER GLY THR TYR ARG          
SEQRES  10 A  255  LEU LEU PHE VAL PRO GLY GLN LEU SER GLN GLY ALA TYR          
SEQRES  11 A  255  SER SER ILE ILE GLU GLU PRO SER VAL LYS GLU VAL LEU          
SEQRES  12 A  255  ASN THR ILE LYS SER ALA SER MSE LEU VAL HIS GLY ILE          
SEQRES  13 A  255  GLY GLU ALA LYS THR MSE ALA GLN ARG ARG ASN THR PRO          
SEQRES  14 A  255  LEU GLU ASP LEU LYS LYS ILE ASP ASP ASN ASP ALA VAL          
SEQRES  15 A  255  THR GLU ALA PHE GLY TYR TYR PHE ASN ALA ASP GLY GLU          
SEQRES  16 A  255  VAL VAL HIS LYS VAL HIS SER VAL GLY MSE GLN LEU ASP          
SEQRES  17 A  255  ASP ILE ASP ALA ILE PRO ASP ILE ILE ALA VAL ALA GLY          
SEQRES  18 A  255  GLY SER SER LYS ALA GLU ALA ILE GLU ALA TYR PHE LYS          
SEQRES  19 A  255  LYS PRO ARG ASN THR VAL LEU VAL THR ASP GLU GLY ALA          
SEQRES  20 A  255  ALA LYS LYS LEU LEU ARG ASP GLU                              
SEQRES   1 B  255  SER ASN ALA LYS ASP VAL LEU GLY LEU THR LEU LEU GLU          
SEQRES   2 B  255  LYS THR LEU LYS GLU ARG LEU ASN LEU LYS ASP ALA ILE          
SEQRES   3 B  255  ILE VAL SER GLY ASP SER ASP GLN SER PRO TRP VAL LYS          
SEQRES   4 B  255  LYS GLU MSE GLY ARG ALA ALA VAL ALA CYS MSE LYS LYS          
SEQRES   5 B  255  ARG PHE SER GLY LYS ASN ILE VAL ALA VAL THR GLY GLY          
SEQRES   6 B  255  THR THR ILE GLU ALA VAL ALA GLU MSE MSE THR PRO ASP          
SEQRES   7 B  255  SER LYS ASN ARG GLU LEU LEU PHE VAL PRO ALA ARG GLY          
SEQRES   8 B  255  GLY LEU GLY GLU ASP VAL LYS ASN GLN ALA ASN THR ILE          
SEQRES   9 B  255  CYS ALA HIS MSE ALA GLU LYS ALA SER GLY THR TYR ARG          
SEQRES  10 B  255  LEU LEU PHE VAL PRO GLY GLN LEU SER GLN GLY ALA TYR          
SEQRES  11 B  255  SER SER ILE ILE GLU GLU PRO SER VAL LYS GLU VAL LEU          
SEQRES  12 B  255  ASN THR ILE LYS SER ALA SER MSE LEU VAL HIS GLY ILE          
SEQRES  13 B  255  GLY GLU ALA LYS THR MSE ALA GLN ARG ARG ASN THR PRO          
SEQRES  14 B  255  LEU GLU ASP LEU LYS LYS ILE ASP ASP ASN ASP ALA VAL          
SEQRES  15 B  255  THR GLU ALA PHE GLY TYR TYR PHE ASN ALA ASP GLY GLU          
SEQRES  16 B  255  VAL VAL HIS LYS VAL HIS SER VAL GLY MSE GLN LEU ASP          
SEQRES  17 B  255  ASP ILE ASP ALA ILE PRO ASP ILE ILE ALA VAL ALA GLY          
SEQRES  18 B  255  GLY SER SER LYS ALA GLU ALA ILE GLU ALA TYR PHE LYS          
SEQRES  19 B  255  LYS PRO ARG ASN THR VAL LEU VAL THR ASP GLU GLY ALA          
SEQRES  20 B  255  ALA LYS LYS LEU LEU ARG ASP GLU                              
MODRES 2OKG MSE A  127  MET  SELENOMETHIONINE                                   
MODRES 2OKG MSE A  135  MET  SELENOMETHIONINE                                   
MODRES 2OKG MSE A  159  MET  SELENOMETHIONINE                                   
MODRES 2OKG MSE A  160  MET  SELENOMETHIONINE                                   
MODRES 2OKG MSE A  193  MET  SELENOMETHIONINE                                   
MODRES 2OKG MSE A  236  MET  SELENOMETHIONINE                                   
MODRES 2OKG MSE A  247  MET  SELENOMETHIONINE                                   
MODRES 2OKG MSE A  290  MET  SELENOMETHIONINE                                   
MODRES 2OKG MSE B  127  MET  SELENOMETHIONINE                                   
MODRES 2OKG MSE B  135  MET  SELENOMETHIONINE                                   
MODRES 2OKG MSE B  159  MET  SELENOMETHIONINE                                   
MODRES 2OKG MSE B  160  MET  SELENOMETHIONINE                                   
MODRES 2OKG MSE B  193  MET  SELENOMETHIONINE                                   
MODRES 2OKG MSE B  236  MET  SELENOMETHIONINE                                   
MODRES 2OKG MSE B  247  MET  SELENOMETHIONINE                                   
MODRES 2OKG MSE B  290  MET  SELENOMETHIONINE                                   
HET    MSE  A 127      13                                                       
HET    MSE  A 135       8                                                       
HET    MSE  A 159      16                                                       
HET    MSE  A 160       8                                                       
HET    MSE  A 193       8                                                       
HET    MSE  A 236       8                                                       
HET    MSE  A 247       8                                                       
HET    MSE  A 290       8                                                       
HET    MSE  B 127       8                                                       
HET    MSE  B 135       8                                                       
HET    MSE  B 159      13                                                       
HET    MSE  B 160       8                                                       
HET    MSE  B 193       8                                                       
HET    MSE  B 236       8                                                       
HET    MSE  B 247       8                                                       
HET    MSE  B 290       8                                                       
HET     CL  A 601       1                                                       
HET     CL  A 602       1                                                       
HET     CL  A 603       1                                                       
HET    G3H  B 501      10                                                       
HETNAM     MSE SELENOMETHIONINE                                                 
HETNAM      CL CHLORIDE ION                                                     
HETNAM     G3H GLYCERALDEHYDE-3-PHOSPHATE                                       
FORMUL   1  MSE    16(C5 H11 N O2 SE)                                           
FORMUL   3   CL    3(CL 1-)                                                     
FORMUL   6  G3H    C3 H7 O6 P                                                   
FORMUL   7  HOH   *472(H2 O)                                                    
HELIX    1   1 ASN A   87  LEU A   92  1                                   6    
HELIX    2   2 GLY A   93  LEU A  105  1                                  13    
HELIX    3   3 PRO A  121  PHE A  139  1                                  19    
HELIX    4   4 GLY A  150  MSE A  160  1                                  11    
HELIX    5   5 ASN A  184  SER A  198  1                                  15    
HELIX    6   6 SER A  211  GLU A  220  1                                  10    
HELIX    7   7 GLU A  221  SER A  233  1                                  13    
HELIX    8   8 ALA A  244  ARG A  251  1                                   8    
HELIX    9   9 PRO A  254  ASN A  264  1                                  11    
HELIX   10  10 GLN A  291  ILE A  298  5                                   8    
HELIX   11  11 GLY A  307  SER A  309  5                                   3    
HELIX   12  12 LYS A  310  PHE A  318  1                                   9    
HELIX   13  13 GLU A  330  ARG A  338  1                                   9    
HELIX   14  14 GLY B   93  ASN B  106  1                                  14    
HELIX   15  15 PRO B  121  PHE B  139  1                                  19    
HELIX   16  16 GLY B  150  MSE B  160  1                                  11    
HELIX   17  17 ASP B  181  ASN B  184  5                                   4    
HELIX   18  18 GLN B  185  SER B  198  1                                  14    
HELIX   19  19 SER B  211  ILE B  219  1                                   9    
HELIX   20  20 GLU B  221  SER B  233  1                                  13    
HELIX   21  21 ALA B  244  ARG B  251  1                                   8    
HELIX   22  22 PRO B  254  ASN B  264  1                                  11    
HELIX   23  23 GLN B  291  ILE B  298  5                                   8    
HELIX   24  24 GLY B  307  SER B  309  5                                   3    
HELIX   25  25 LYS B  310  PHE B  318  1                                   9    
HELIX   26  26 GLU B  330  LEU B  337  1                                   8    
SHEET    1   A 7 ASP A 109  VAL A 113  0                                        
SHEET    2   A 7 THR A 324  ASP A 329  1  O  THR A 328   N  ILE A 111           
SHEET    3   A 7 ASP A 300  VAL A 304  1  N  ALA A 303   O  VAL A 327           
SHEET    4   A 7 MSE A 236  HIS A 239  1  N  LEU A 237   O  ILE A 302           
SHEET    5   A 7 LYS A 142  VAL A 147  1  N  ALA A 146   O  MSE A 236           
SHEET    6   A 7 GLU A 168  PRO A 173  1  O  LEU A 170   N  VAL A 145           
SHEET    7   A 7 THR A 200  TYR A 201  1  O  THR A 200   N  PHE A 171           
SHEET    1   B 2 ARG A 175  GLY A 177  0                                        
SHEET    2   B 2 SER A 287  GLY A 289 -1  O  VAL A 288   N  GLY A 176           
SHEET    1   C 4 GLY A 242  GLU A 243  0                                        
SHEET    2   C 4 ALA A 266  ALA A 270 -1  O  GLU A 269   N  GLY A 242           
SHEET    3   C 4 TYR A 273  ASN A 276 -1  O  PHE A 275   N  VAL A 267           
SHEET    4   C 4 VAL A 281  LYS A 284 -1  O  HIS A 283   N  TYR A 274           
SHEET    1   D 7 ASP B 109  VAL B 113  0                                        
SHEET    2   D 7 THR B 324  ASP B 329  1  O  THR B 328   N  ILE B 111           
SHEET    3   D 7 ASP B 300  VAL B 304  1  N  ALA B 303   O  VAL B 325           
SHEET    4   D 7 MSE B 236  HIS B 239  1  N  LEU B 237   O  ILE B 302           
SHEET    5   D 7 LYS B 142  VAL B 147  1  N  ALA B 146   O  MSE B 236           
SHEET    6   D 7 GLU B 168  PRO B 173  1  O  LEU B 170   N  VAL B 145           
SHEET    7   D 7 THR B 200  TYR B 201  1  O  THR B 200   N  PHE B 171           
SHEET    1   E 4 GLY B 242  GLU B 243  0                                        
SHEET    2   E 4 THR B 268  ALA B 270 -1  O  GLU B 269   N  GLY B 242           
SHEET    3   E 4 TYR B 273  PHE B 275 -1  O  PHE B 275   N  THR B 268           
SHEET    4   E 4 VAL B 281  LYS B 284 -1  O  HIS B 283   N  TYR B 274           
LINK         C   GLU A 126                 N   MSE A 127     1555   1555  1.35  
LINK         C   MSE A 127                 N   GLY A 128     1555   1555  1.32  
LINK         C   CYS A 134                 N   MSE A 135     1555   1555  1.32  
LINK         C   MSE A 135                 N   LYS A 136     1555   1555  1.33  
LINK         C   GLU A 158                 N  AMSE A 159     1555   1555  1.33  
LINK         C   GLU A 158                 N  BMSE A 159     1555   1555  1.34  
LINK         C  AMSE A 159                 N   MSE A 160     1555   1555  1.33  
LINK         C  BMSE A 159                 N   MSE A 160     1555   1555  1.33  
LINK         C   MSE A 160                 N   THR A 161     1555   1555  1.34  
LINK         C   HIS A 192                 N   MSE A 193     1555   1555  1.33  
LINK         C   MSE A 193                 N   ALA A 194     1555   1555  1.34  
LINK         C   SER A 235                 N   MSE A 236     1555   1555  1.33  
LINK         C   MSE A 236                 N   LEU A 237     1555   1555  1.33  
LINK         C   THR A 246                 N   MSE A 247     1555   1555  1.32  
LINK         C   MSE A 247                 N   ALA A 248     1555   1555  1.32  
LINK         C   GLY A 289                 N   MSE A 290     1555   1555  1.32  
LINK         C   MSE A 290                 N   GLN A 291     1555   1555  1.33  
LINK         C   GLU B 126                 N   MSE B 127     1555   1555  1.33  
LINK         C   MSE B 127                 N   GLY B 128     1555   1555  1.33  
LINK         C   CYS B 134                 N   MSE B 135     1555   1555  1.34  
LINK         C   MSE B 135                 N   LYS B 136     1555   1555  1.33  
LINK         C   GLU B 158                 N   MSE B 159     1555   1555  1.34  
LINK         C   MSE B 159                 N   MSE B 160     1555   1555  1.33  
LINK         C   MSE B 160                 N   THR B 161     1555   1555  1.32  
LINK         C   HIS B 192                 N   MSE B 193     1555   1555  1.33  
LINK         C   MSE B 193                 N   ALA B 194     1555   1555  1.35  
LINK         C   SER B 235                 N   MSE B 236     1555   1555  1.34  
LINK         C   MSE B 236                 N   LEU B 237     1555   1555  1.32  
LINK         C   THR B 246                 N   MSE B 247     1555   1555  1.33  
LINK         C   MSE B 247                 N   ALA B 248     1555   1555  1.34  
LINK         C   GLY B 289                 N   MSE B 290     1555   1555  1.33  
LINK         C   MSE B 290                 N   GLN B 291     1555   1555  1.34  
SITE     1 AC1  3 LEU A 203  LYS B 183  HOH B 576                               
SITE     1 AC2  4 GLY A 150  THR A 152  ILE A 153  HOH A 608                    
SITE     1 AC3  5 GLY A 115  ASP A 116  SER A 120  HOH A 780                    
SITE     2 AC3  5 ARG B 129                                                     
SITE     1 AC4 14 GLY B 150  THR B 151  THR B 152  GLY B 242                    
SITE     2 AC4 14 MSE B 247  ARG B 250  ARG B 251  GLU B 269                    
SITE     3 AC4 14 LYS B 310  HOH B 518  HOH B 566  HOH B 594                    
SITE     4 AC4 14 HOH B 710  HOH B 711                                          
CRYST1   52.603   83.804  116.721  90.00  90.00  90.00 P 21 21 21    8          
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      0.019010  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011933  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.008567        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system