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Database: PDB
Entry: 3BXF
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HEADER    GENE REGULATION                         13-JAN-08   3BXF              
TITLE     CRYSTAL STRUCTURE OF EFFECTOR BINDING DOMAIN OF CENTRAL GLYCOLYTIC    
TITLE    2 GENE REGULATOR (CGGR) FROM BACILLUS SUBTILIS IN COMPLEX WITH EFFECTOR
TITLE    3 FRUCTOSE-1,6-BISPHOSPHATE                                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CENTRAL GLYCOLYTIC GENE REGULATOR;                         
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: EFFECTOR BINDING 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, YVBQ, BSU33950;                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PMCSG7                                    
KEYWDS    EFFECTOR BINDING DOMAIN, CATABOLIC REPRESSOR, TRANSCRIPTIONAL         
KEYWDS   2 REGULATOR, DEOR FAMILY, DNA-BINDING, TRANSCRIPTION REGULATION, GENE  
KEYWDS   3 REGULATION                                                           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    P.REZACOVA,Z.OTWINOWSKI                                               
REVDAT   7   29-JUL-20 3BXF    1       COMPND REMARK SEQADV HETNAM              
REVDAT   7 2                   1       SITE                                     
REVDAT   6   13-JUL-11 3BXF    1       VERSN                                    
REVDAT   5   09-JUN-09 3BXF    1       REVDAT                                   
REVDAT   4   24-FEB-09 3BXF    1       VERSN                                    
REVDAT   3   06-JAN-09 3BXF    1       JRNL                                     
REVDAT   2   19-AUG-08 3BXF    1       JRNL                                     
REVDAT   1   01-JUL-08 3BXF    0                                                
JRNL        AUTH   P.REZACOVA,M.KOZISEK,S.F.MOY,I.SIEGLOVA,A.JOACHIMIAK,        
JRNL        AUTH 2 M.MACHIUS,Z.OTWINOWSKI                                       
JRNL        TITL   CRYSTAL STRUCTURES OF THE EFFECTOR-BINDING DOMAIN OF         
JRNL        TITL 2 REPRESSOR CENTRAL GLYCOLYTIC GENE REGULATOR FROM BACILLUS    
JRNL        TITL 3 SUBTILIS REVEAL LIGAND-INDUCED STRUCTURAL CHANGES UPON       
JRNL        TITL 4 BINDING OF SEVERAL GLYCOLYTIC 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   2                                                                      
REMARK   2 RESOLUTION.    1.70 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.3.0037                                      
REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,              
REMARK   3               : NICHOLLS,WINN,LONG,VAGIN                             
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.70                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 22.64                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 96.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 50942                          
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) : 0.204                           
REMARK   3   R VALUE            (WORKING SET) : 0.201                           
REMARK   3   FREE R VALUE                     : 0.257                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2727                            
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) : 1.70                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.75                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 3513                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 91.06                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2770                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 186                          
REMARK   3   BIN FREE R VALUE                    : 0.3310                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 3765                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 34                                      
REMARK   3   SOLVENT ATOMS            : 635                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   B VALUE TYPE : LIKELY RESIDUAL                                     
REMARK   3   FROM WILSON PLOT           (A**2) : 29.00                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 31.48                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.46000                                              
REMARK   3    B22 (A**2) : -0.54000                                             
REMARK   3    B33 (A**2) : 0.08000                                              
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): 0.130         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.134         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.106         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 6.006         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.945                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.909                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  3933 ; 0.014 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  5325 ; 1.398 ; 1.984       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   523 ; 5.491 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   157 ;33.652 ;25.032       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   736 ;12.945 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    23 ;10.268 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   619 ; 0.094 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  2875 ; 0.005 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  2082 ; 0.214 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  2755 ; 0.300 ; 0.200       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   538 ; 0.160 ; 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):    58 ; 0.207 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):    32 ; 0.151 ; 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):  2601 ; 0.618 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  4057 ; 0.900 ; 2.000       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  1477 ; 1.738 ; 3.000       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  1258 ; 2.599 ; 4.500       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  NULL ;  NULL ;  NULL       
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  : 30                                         
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    86        A    93                          
REMARK   3    ORIGIN FOR THE GROUP (A):  12.7780 -21.4520  27.3500              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0151 T22:  -0.0525                                     
REMARK   3      T33:  -0.0375 T12:  -0.0227                                     
REMARK   3      T13:   0.0278 T23:  -0.0227                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.3201 L22:  20.5220                                     
REMARK   3      L33:  12.7020 L12:   4.0647                                     
REMARK   3      L13:   2.3369 L23:   4.7091                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.4278 S12:  -0.3250 S13:   0.6758                       
REMARK   3      S21:   0.2874 S22:  -0.2060 S23:   0.6716                       
REMARK   3      S31:   0.9339 S32:  -0.6111 S33:   0.6338                       
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   124                          
REMARK   3    ORIGIN FOR THE GROUP (A):  15.7470 -10.8270  20.1450              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1351 T22:  -0.1261                                     
REMARK   3      T33:  -0.1086 T12:   0.0427                                     
REMARK   3      T13:  -0.0007 T23:   0.0338                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.1934 L22:   2.1852                                     
REMARK   3      L33:   4.1137 L12:   0.9929                                     
REMARK   3      L13:   0.3362 L23:   1.2482                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0555 S12:  -0.1265 S13:  -0.0488                       
REMARK   3      S21:   0.0990 S22:  -0.0756 S23:  -0.2332                       
REMARK   3      S31:   0.0647 S32:  -0.0041 S33:   0.0202                       
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   125        A   158                          
REMARK   3    ORIGIN FOR THE GROUP (A):   1.9330  -7.6200  12.2760              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1606 T22:  -0.1557                                     
REMARK   3      T33:  -0.1616 T12:  -0.0249                                     
REMARK   3      T13:   0.0121 T23:  -0.0080                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.3473 L22:   1.9858                                     
REMARK   3      L33:   2.5649 L12:  -0.9085                                     
REMARK   3      L13:  -1.4477 L23:  -0.7959                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0772 S12:   0.1229 S13:  -0.2338                       
REMARK   3      S21:   0.0037 S22:   0.0459 S23:   0.1265                       
REMARK   3      S31:   0.1658 S32:  -0.2452 S33:   0.0313                       
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   159        A   166                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -6.9950 -11.9990  13.3820              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0050 T22:  -0.0496                                     
REMARK   3      T33:  -0.0727 T12:  -0.0708                                     
REMARK   3      T13:   0.0269 T23:   0.0466                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  24.0525 L22:   3.3255                                     
REMARK   3      L33:  10.0303 L12:   2.3516                                     
REMARK   3      L13: -12.9211 L23:   1.4982                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1905 S12:  -0.1348 S13:  -0.0034                       
REMARK   3      S21:   0.6907 S22:  -0.0149 S23:   0.0456                       
REMARK   3      S31:   0.3667 S32:  -0.3958 S33:  -0.1756                       
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   167        A   179                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -1.2890   2.1100   6.0660              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1604 T22:  -0.1037                                     
REMARK   3      T33:  -0.1699 T12:   0.0057                                     
REMARK   3      T13:   0.0036 T23:   0.0415                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.8843 L22:   4.7526                                     
REMARK   3      L33:   5.8572 L12:   1.4929                                     
REMARK   3      L13:  -1.7619 L23:  -2.8157                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1005 S12:   0.3309 S13:   0.0202                       
REMARK   3      S21:  -0.0194 S22:   0.0833 S23:  -0.1782                       
REMARK   3      S31:  -0.1490 S32:  -0.2795 S33:   0.0171                       
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   180        A   184                          
REMARK   3    ORIGIN FOR THE GROUP (A):   9.3030   4.6820  -7.8690              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0357 T22:   0.1819                                     
REMARK   3      T33:  -0.1128 T12:   0.0350                                     
REMARK   3      T13:  -0.0059 T23:   0.0923                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  63.1825 L22:  12.1510                                     
REMARK   3      L33:  66.4274 L12:   1.6918                                     
REMARK   3      L13: -53.5841 L23: -17.3728                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2938 S12:   0.7684 S13:   1.9281                       
REMARK   3      S21:  -0.9366 S22:  -0.3019 S23:  -0.1256                       
REMARK   3      S31:   1.6503 S32:   1.5012 S33:   0.0082                       
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   208                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -1.7190  -1.7690   0.6000              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1088 T22:  -0.0986                                     
REMARK   3      T33:  -0.1568 T12:  -0.0135                                     
REMARK   3      T13:  -0.0033 T23:   0.0138                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.3890 L22:   4.8002                                     
REMARK   3      L33:   6.7087 L12:   2.2141                                     
REMARK   3      L13:  -1.4279 L23:  -4.3248                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0776 S12:   0.0689 S13:  -0.0290                       
REMARK   3      S21:  -0.2615 S22:   0.1342 S23:   0.1037                       
REMARK   3      S31:   0.4335 S32:  -0.1789 S33:  -0.0566                       
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   209        A   222                          
REMARK   3    ORIGIN FOR THE GROUP (A):   2.2280  17.5290  -5.9130              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0465 T22:  -0.1442                                     
REMARK   3      T33:  -0.0723 T12:   0.0198                                     
REMARK   3      T13:  -0.0385 T23:  -0.0390                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.1513 L22:   2.1288                                     
REMARK   3      L33:   9.3913 L12:  -0.5988                                     
REMARK   3      L13:  -4.4937 L23:  -1.1491                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1748 S12:  -0.3083 S13:  -0.0845                       
REMARK   3      S21:   0.3988 S22:   0.1909 S23:  -0.2590                       
REMARK   3      S31:  -0.3049 S32:   0.1222 S33:  -0.0161                       
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   223        A   242                          
REMARK   3    ORIGIN FOR THE GROUP (A):   0.2170   6.6230   8.2670              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1215 T22:  -0.1482                                     
REMARK   3      T33:  -0.1150 T12:   0.0218                                     
REMARK   3      T13:   0.0240 T23:   0.0091                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.5778 L22:   0.0697                                     
REMARK   3      L33:   1.6887 L12:  -0.0055                                     
REMARK   3      L13:   0.1544 L23:   0.0642                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1704 S12:   0.0970 S13:   0.1246                       
REMARK   3      S21:   0.0926 S22:   0.1091 S23:  -0.0018                       
REMARK   3      S31:  -0.3138 S32:  -0.2251 S33:   0.0613                       
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   243        A   249                          
REMARK   3    ORIGIN FOR THE GROUP (A):  22.2310   0.4960   2.3310              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1755 T22:  -0.0731                                     
REMARK   3      T33:  -0.0146 T12:  -0.0289                                     
REMARK   3      T13:   0.0230 T23:  -0.0851                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.6416 L22:  17.8489                                     
REMARK   3      L33:  43.1167 L12:  -5.0016                                     
REMARK   3      L13:   3.0420 L23: -11.8681                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1944 S12:   0.5194 S13:  -1.0406                       
REMARK   3      S21:  -0.3904 S22:   0.1713 S23:   0.1184                       
REMARK   3      S31:  -0.0949 S32:   1.7572 S33:  -0.3658                       
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   250        A   284                          
REMARK   3    ORIGIN FOR THE GROUP (A):  20.8190   8.4260   4.9200              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1241 T22:  -0.1216                                     
REMARK   3      T33:  -0.1642 T12:  -0.0196                                     
REMARK   3      T13:  -0.0050 T23:   0.0006                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.4208 L22:   2.9494                                     
REMARK   3      L33:   2.7096 L12:   0.3281                                     
REMARK   3      L13:  -1.5703 L23:  -0.1574                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0942 S12:   0.3076 S13:  -0.1382                       
REMARK   3      S21:  -0.1748 S22:  -0.0642 S23:  -0.0625                       
REMARK   3      S31:  -0.3147 S32:   0.0646 S33:  -0.0299                       
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   285        A   295                          
REMARK   3    ORIGIN FOR THE GROUP (A):   7.8140  11.4800   7.6380              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0005 T22:  -0.1312                                     
REMARK   3      T33:  -0.0482 T12:   0.0086                                     
REMARK   3      T13:  -0.0128 T23:   0.0330                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.4364 L22:   0.2697                                     
REMARK   3      L33:   8.0879 L12:  -0.2250                                     
REMARK   3      L13:  -1.7796 L23:  -1.2898                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0543 S12:   0.0825 S13:   0.3998                       
REMARK   3      S21:   0.1018 S22:   0.0676 S23:   0.1801                       
REMARK   3      S31:  -0.3205 S32:  -0.0056 S33:  -0.0133                       
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   307                          
REMARK   3    ORIGIN FOR THE GROUP (A):   6.6960   0.0960  16.4730              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1320 T22:  -0.1675                                     
REMARK   3      T33:  -0.1813 T12:   0.0089                                     
REMARK   3      T13:   0.0373 T23:   0.0112                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  12.8961 L22:   2.6507                                     
REMARK   3      L33:   3.3883 L12:  -5.3270                                     
REMARK   3      L13:  -3.0163 L23:   0.1469                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0489 S12:  -0.1989 S13:   0.0967                       
REMARK   3      S21:   0.3927 S22:   0.0684 S23:  -0.0837                       
REMARK   3      S31:  -0.2132 S32:  -0.1262 S33:  -0.0195                       
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   308        A   333                          
REMARK   3    ORIGIN FOR THE GROUP (A):  17.4360  -2.5000  17.2600              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1464 T22:  -0.1461                                     
REMARK   3      T33:  -0.1702 T12:  -0.0110                                     
REMARK   3      T13:  -0.0281 T23:   0.0301                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.1249 L22:   5.0632                                     
REMARK   3      L33:   2.6963 L12:   0.4929                                     
REMARK   3      L13:  -0.9452 L23:  -0.3761                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1111 S12:  -0.1271 S13:  -0.0894                       
REMARK   3      S21:   0.2587 S22:  -0.2158 S23:  -0.3524                       
REMARK   3      S31:  -0.1647 S32:   0.2706 S33:   0.1047                       
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 :   A   334        A   338                          
REMARK   3    ORIGIN FOR THE GROUP (A):  25.1670 -10.1590  20.6910              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0622 T22:   0.0556                                     
REMARK   3      T33:   0.2163 T12:   0.0587                                     
REMARK   3      T13:  -0.0890 T23:   0.1289                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   8.1440 L22:  23.5431                                     
REMARK   3      L33:  20.8532 L12:  11.2225                                     
REMARK   3      L13:  10.0094 L23:   5.4819                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1586 S12:  -0.2798 S13:  -0.7088                       
REMARK   3      S21:   0.9423 S22:   0.0060 S23:  -2.9768                       
REMARK   3      S31:   1.0280 S32:   1.0168 S33:  -0.1647                       
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    94        B   102                          
REMARK   3    ORIGIN FOR THE GROUP (A): -24.0110 -15.2750 -29.6510              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0384 T22:   0.0374                                     
REMARK   3      T33:   0.2028 T12:   0.0099                                     
REMARK   3      T13:  -0.1189 T23:  -0.1916                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  10.1680 L22:  10.7290                                     
REMARK   3      L33:  16.9058 L12:  -8.9166                                     
REMARK   3      L13:  13.0857 L23: -11.0399                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2660 S12:  -0.0483 S13:  -0.8321                       
REMARK   3      S21:  -0.9130 S22:  -0.0107 S23:   0.7205                       
REMARK   3      S31:   0.9601 S32:  -0.5457 S33:  -0.2553                       
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   103        B   120                          
REMARK   3    ORIGIN FOR THE GROUP (A): -21.4060 -11.3270 -22.9050              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1045 T22:  -0.1409                                     
REMARK   3      T33:   0.1380 T12:  -0.0157                                     
REMARK   3      T13:  -0.1025 T23:  -0.0365                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.3619 L22:   3.9179                                     
REMARK   3      L33:   9.4216 L12:  -1.7551                                     
REMARK   3      L13:   1.0081 L23:  -3.0630                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1174 S12:   0.1002 S13:  -0.8180                       
REMARK   3      S21:  -0.2225 S22:  -0.1839 S23:   0.4569                       
REMARK   3      S31:  -0.0367 S32:  -0.1447 S33:   0.0665                       
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   121        B   147                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -6.9440 -10.5450 -21.4510              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1278 T22:  -0.1418                                     
REMARK   3      T33:   0.0115 T12:   0.0294                                     
REMARK   3      T13:  -0.0682 T23:  -0.0265                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.9220 L22:   3.6416                                     
REMARK   3      L33:   2.7367 L12:   2.0480                                     
REMARK   3      L13:  -1.2086 L23:  -2.1636                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0876 S12:   0.0958 S13:  -0.3809                       
REMARK   3      S21:  -0.2412 S22:   0.0454 S23:   0.1574                       
REMARK   3      S31:   0.2329 S32:   0.0476 S33:  -0.1330                       
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   148        B   163                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -5.6350  -8.6050 -15.2210              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1406 T22:  -0.1398                                     
REMARK   3      T33:  -0.0194 T12:  -0.0231                                     
REMARK   3      T13:  -0.0712 T23:   0.0648                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.8945 L22:   5.7418                                     
REMARK   3      L33:   3.7143 L12:  -0.7047                                     
REMARK   3      L13:  -0.0827 L23:  -0.1200                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1417 S12:  -0.2323 S13:  -0.6583                       
REMARK   3      S21:  -0.1315 S22:   0.0157 S23:   0.0126                       
REMARK   3      S31:   0.3122 S32:   0.1629 S33:  -0.1574                       
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   164        B   174                          
REMARK   3    ORIGIN FOR THE GROUP (A):   3.1760  -6.0800 -24.1060              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0514 T22:  -0.0563                                     
REMARK   3      T33:  -0.0404 T12:   0.0565                                     
REMARK   3      T13:  -0.0462 T23:  -0.0317                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  12.4053 L22:  11.1291                                     
REMARK   3      L33:   6.7001 L12:  -6.8909                                     
REMARK   3      L13:  -3.3335 L23:   3.7330                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0784 S12:   0.3878 S13:  -1.1967                       
REMARK   3      S21:  -0.1698 S22:  -0.2243 S23:   0.4019                       
REMARK   3      S31:   0.8177 S32:   0.4174 S33:   0.1459                       
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   175        B   184                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -9.2500   5.7210  -9.7660              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1319 T22:  -0.0607                                     
REMARK   3      T33:  -0.1812 T12:  -0.0148                                     
REMARK   3      T13:   0.0008 T23:   0.0073                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.1266 L22:   8.5042                                     
REMARK   3      L33:   7.7799 L12:  -0.5567                                     
REMARK   3      L13:   4.2173 L23:  -4.7404                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0408 S12:  -0.2879 S13:   0.0838                       
REMARK   3      S21:  -0.0494 S22:  -0.2594 S23:  -0.0134                       
REMARK   3      S31:  -0.2727 S32:   0.0641 S33:   0.2186                       
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   185        B   205                          
REMARK   3    ORIGIN FOR THE GROUP (A):   1.0510  -0.6800 -14.1480              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1673 T22:  -0.1056                                     
REMARK   3      T33:  -0.1481 T12:  -0.0103                                     
REMARK   3      T13:  -0.0213 T23:   0.0511                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.9629 L22:   5.1814                                     
REMARK   3      L33:   3.0581 L12:  -0.4320                                     
REMARK   3      L13:  -0.1890 L23:   2.1613                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1779 S12:  -0.2002 S13:  -0.3743                       
REMARK   3      S21:  -0.0649 S22:  -0.0889 S23:  -0.2776                       
REMARK   3      S31:   0.0087 S32:   0.1381 S33:  -0.0890                       
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   206        B   232                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -0.3910  16.4470 -17.6990              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1063 T22:  -0.1055                                     
REMARK   3      T33:  -0.0687 T12:   0.0042                                     
REMARK   3      T13:   0.0192 T23:  -0.0137                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.3126 L22:   5.3945                                     
REMARK   3      L33:   3.8649 L12:  -1.2345                                     
REMARK   3      L13:  -1.0963 L23:   4.2301                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1028 S12:   0.2677 S13:   0.1413                       
REMARK   3      S21:  -0.0784 S22:  -0.1451 S23:   0.2763                       
REMARK   3      S31:  -0.1709 S32:  -0.2814 S33:   0.2479                       
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   233        B   251                          
REMARK   3    ORIGIN FOR THE GROUP (A): -15.1440   2.1620 -16.2870              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1603 T22:  -0.1334                                     
REMARK   3      T33:  -0.1517 T12:   0.0091                                     
REMARK   3      T13:  -0.0222 T23:   0.0315                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.6037 L22:   2.1431                                     
REMARK   3      L33:   4.3924 L12:  -1.1360                                     
REMARK   3      L13:  -2.1565 L23:   0.3668                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0309 S12:  -0.3056 S13:  -0.3134                       
REMARK   3      S21:   0.0986 S22:   0.0377 S23:   0.2788                       
REMARK   3      S31:  -0.1111 S32:  -0.0918 S33:  -0.0686                       
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   252        B   263                          
REMARK   3    ORIGIN FOR THE GROUP (A): -23.0960  15.5580  -9.9770              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1737 T22:  -0.0128                                     
REMARK   3      T33:  -0.0145 T12:   0.1172                                     
REMARK   3      T13:   0.0411 T23:  -0.0784                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  35.0187 L22:   1.3798                                     
REMARK   3      L33:  26.1687 L12:   0.7730                                     
REMARK   3      L13:  14.9533 L23:   3.1585                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.5015 S12:  -1.4738 S13:   1.0584                       
REMARK   3      S21:  -0.0379 S22:   0.5028 S23:   0.1452                       
REMARK   3      S31:  -1.8197 S32:  -0.3131 S33:  -0.0013                       
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   264        B   283                          
REMARK   3    ORIGIN FOR THE GROUP (A): -22.6600   8.5680 -20.3530              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1364 T22:  -0.1288                                     
REMARK   3      T33:  -0.1394 T12:   0.0401                                     
REMARK   3      T13:  -0.0334 T23:   0.0027                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.0637 L22:   5.3045                                     
REMARK   3      L33:   3.1694 L12:  -0.4459                                     
REMARK   3      L13:  -0.4523 L23:  -0.4128                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1070 S12:  -0.1484 S13:   0.1132                       
REMARK   3      S21:   0.1011 S22:   0.1197 S23:   0.2427                       
REMARK   3      S31:  -0.3199 S32:  -0.2962 S33:  -0.0127                       
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   284        B   289                          
REMARK   3    ORIGIN FOR THE GROUP (A): -10.6940  14.4720 -18.3100              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0469 T22:  -0.0685                                     
REMARK   3      T33:   0.0033 T12:   0.0049                                     
REMARK   3      T13:   0.0169 T23:  -0.0280                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  36.9877 L22:  10.9266                                     
REMARK   3      L33:  10.6640 L12:   4.4908                                     
REMARK   3      L13:  -3.0807 L23:  10.0203                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.7338 S12:  -0.2414 S13:   0.2262                       
REMARK   3      S21:  -0.7674 S22:   0.9132 S23:  -0.4286                       
REMARK   3      S31:  -0.2783 S32:   0.5530 S33:  -0.1794                       
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   290        B   294                          
REMARK   3    ORIGIN FOR THE GROUP (A): -10.6610   9.6530 -26.9280              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0576 T22:  -0.1222                                     
REMARK   3      T33:  -0.0614 T12:  -0.0146                                     
REMARK   3      T13:  -0.0529 T23:   0.0123                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  29.7659 L22:   1.7622                                     
REMARK   3      L33:   9.5403 L12:  -4.7742                                     
REMARK   3      L13:  -0.5208 L23:   3.1654                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3066 S12:   0.8644 S13:   0.9128                       
REMARK   3      S21:  -0.3874 S22:   0.0678 S23:   0.4313                       
REMARK   3      S31:  -0.5521 S32:   0.2652 S33:   0.2387                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 29                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   295        B   331                          
REMARK   3    ORIGIN FOR THE GROUP (A): -18.7270  -3.2230 -24.6090              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1384 T22:  -0.1451                                     
REMARK   3      T33:  -0.0575 T12:   0.0127                                     
REMARK   3      T13:  -0.0678 T23:  -0.0270                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.0385 L22:   1.0442                                     
REMARK   3      L33:   2.4312 L12:  -0.4325                                     
REMARK   3      L13:  -0.1473 L23:  -0.4871                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1518 S12:   0.1085 S13:  -0.4493                       
REMARK   3      S21:  -0.1149 S22:   0.0012 S23:   0.1834                       
REMARK   3      S31:  -0.0003 S32:  -0.1299 S33:  -0.1530                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 30                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   332        B   338                          
REMARK   3    ORIGIN FOR THE GROUP (A): -29.9130 -11.0870 -20.7300              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1154 T22:  -0.0216                                     
REMARK   3      T33:   0.3763 T12:  -0.0671                                     
REMARK   3      T13:  -0.0759 T23:   0.0711                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  24.4687 L22:  12.5094                                     
REMARK   3      L33:  27.7503 L12: -11.5206                                     
REMARK   3      L13:  14.7098 L23:  -3.5335                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.4087 S12:  -0.6611 S13:  -2.5968                       
REMARK   3      S21:  -0.1534 S22:   0.3542 S23:   1.8197                       
REMARK   3      S31:   0.4229 S32:  -1.2802 S33:  -0.7629                       
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 RIDING   
REMARK   3  POSITIONS                                                           
REMARK   4                                                                      
REMARK   4 3BXF COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-JAN-08.                  
REMARK 100 THE DEPOSITION ID IS D_1000046076.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 11-DEC-07                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.6                                
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-RESOLUTION     
REMARK 200                                   DOUBLE CRYSTAL SI(111)             
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MAR CCD 165 MM                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-3000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-3000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 50944                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.700                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 23.940                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 91.4                               
REMARK 200  DATA REDUNDANCY                : 4.700                              
REMARK 200  R MERGE                    (I) : 0.07300                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 21.8600                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.70                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.76                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 94.2                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.20                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.66000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.000                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: PDB ENTRY 2OKG                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 45.62                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.26                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: RESERVOIR: 0.2M AMMONIUM FORMATE PH      
REMARK 280  6.6, 20% (W/V) PEG 3350. 25MG/ML PROTEIN WITH 90MM FRUCTOSE-1,6-    
REMARK 280  BISPHOSPHATE, VAPOR DIFFUSION, HANGING DROP, 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       25.72350            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       58.22850            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       41.62250            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       58.22850            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       25.72350            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       41.62250            
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 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 300 REMARK: AUTHORS STATE THAT THE DIMERIC ASSEMBLY OF THE BIOLOGICAL    
REMARK 300 UNIT THAT IS SHOWN IN REMARK 350 IS PUTATIVE AT THE TIME OF          
REMARK 300 DEPOSITION.                                                          
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: 1510 ANGSTROM**2                          
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     ASP A   339                                                      
REMARK 465     GLU A   340                                                      
REMARK 465     SER B    86                                                      
REMARK 465     ASN B    87                                                      
REMARK 465     ALA B    88                                                      
REMARK 465     LYS B    89                                                      
REMARK 465     ASP B    90                                                      
REMARK 465     VAL B    91                                                      
REMARK 465     LEU B    92                                                      
REMARK 465     GLY B    93                                                      
REMARK 465     ASP B   339                                                      
REMARK 465     GLU B   340                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    HOH A   450     O    HOH A   754              2.15            
REMARK 500   O    ASN A   106     O    HOH A   695              2.16            
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    SER B 164   CB    SER B 164   OG      0.078                       
REMARK 500    ARG B 167   CZ    ARG B 167   NH1     0.208                       
REMARK 500    LYS B 334   CG    LYS B 334   CD      0.211                       
REMARK 500    LYS B 334   CD    LYS B 334   CE      0.360                       
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    LYS B 334   CG  -  CD  -  CE  ANGL. DEV. = -20.7 DEGREES          
REMARK 500    LYS B 334   CD  -  CE  -  NZ  ANGL. DEV. = -17.7 DEGREES          
REMARK 500    ARG B 338   NE  -  CZ  -  NH1 ANGL. DEV. =   6.1 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    ASN A 106       47.77    -90.88                                   
REMARK 500    SER B 140     -163.08   -106.38                                   
REMARK 500    SER B 140     -164.30   -104.90                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 SER A   86     ASN A   87                  136.33                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2OKG   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF EFFECTOR BINDING DOMAIN OF CENTRAL GLYCOLYTIC   
REMARK 900 GENE REGULATOR (CGGR) FROM BACILLUS SUBTILIS                         
REMARK 900 RELATED ID: 3BXE   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF EFFECTOR BINDING DOMAIN OF CENTRAL GLYCOLYTIC   
REMARK 900 GENE REGULATOR (CGGR) FROM BACILLUS SUBTILIS IN COMPLEX WITH         
REMARK 900 DIHYDROXYACETONE PHOSPHATE                                           
REMARK 900 RELATED ID: 3BXG   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF EFFECTOR BINDING DOMAIN OF CENTRAL GLYCOLYTIC   
REMARK 900 GENE REGULATOR (CGGR) FROM BACILLUS SUBTILIS IN COMPLEX WITH         
REMARK 900 GLUCOSE-6-PHOSPHATE                                                  
REMARK 900 RELATED ID: 3BXH   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF EFFECTOR BINDING DOMAIN OF CENTRAL GLYCOLYTIC   
REMARK 900 GENE REGULATOR (CGGR) FROM BACILLUS SUBTILIS IN COMPLEX WITH         
REMARK 900 FRUCTOSE-6-PHOSPHATE                                                 
DBREF  3BXF A   89   340  UNP    O32253   CGGR_BACSU      89    340             
DBREF  3BXF B   89   340  UNP    O32253   CGGR_BACSU      89    340             
SEQADV 3BXF SER A   86  UNP  O32253              EXPRESSION TAG                 
SEQADV 3BXF ASN A   87  UNP  O32253              EXPRESSION TAG                 
SEQADV 3BXF ALA A   88  UNP  O32253              EXPRESSION TAG                 
SEQADV 3BXF SER B   86  UNP  O32253              EXPRESSION TAG                 
SEQADV 3BXF ASN B   87  UNP  O32253              EXPRESSION TAG                 
SEQADV 3BXF ALA B   88  UNP  O32253              EXPRESSION TAG                 
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 MET GLY ARG ALA ALA VAL ALA CYS MET 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 MET MET 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 MET 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 MET LEU VAL HIS GLY ILE          
SEQRES  13 A  255  GLY GLU ALA LYS THR MET 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 MET 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 MET GLY ARG ALA ALA VAL ALA CYS MET 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 MET MET 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 MET 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 MET LEU VAL HIS GLY ILE          
SEQRES  13 B  255  GLY GLU ALA LYS THR MET 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 MET 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                              
HET    FBP  A 401      20                                                       
HET     CL  B 501       1                                                       
HET     CL  B 502       1                                                       
HET     CL  B 503       1                                                       
HET     CL  B 504       1                                                       
HET    13P  B 401      10                                                       
HETNAM     FBP 1,6-DI-O-PHOSPHONO-BETA-D-FRUCTOFURANOSE                         
HETNAM      CL CHLORIDE ION                                                     
HETNAM     13P 1,3-DIHYDROXYACETONEPHOSPHATE                                    
HETSYN     FBP FRUCTOSE-1,6-BISPHOSPHATE                                        
FORMUL   3  FBP    C6 H14 O12 P2                                                
FORMUL   4   CL    4(CL 1-)                                                     
FORMUL   8  13P    C3 H7 O6 P                                                   
FORMUL   9  HOH   *635(H2 O)                                                    
HELIX    1   1 SER A   86  ALA A   88  1                                   3    
HELIX    2   2 LYS A   89  LEU A   92  1                                   4    
HELIX    3   3 GLY A   93  LEU A  105  1                                  13    
HELIX    4   4 PRO A  121  PHE A  139  1                                  19    
HELIX    5   5 GLY A  150  MET A  160  1                                  11    
HELIX    6   6 ASN A  184  SER A  198  1                                  15    
HELIX    7   7 SER A  211  GLU A  220  1                                  10    
HELIX    8   8 GLU A  221  SER A  233  1                                  13    
HELIX    9   9 ALA A  244  ARG A  251  1                                   8    
HELIX   10  10 PRO A  254  ASN A  264  1                                  11    
HELIX   11  11 GLN A  291  ILE A  298  5                                   8    
HELIX   12  12 GLY A  307  SER A  309  5                                   3    
HELIX   13  13 LYS A  310  PHE A  318  1                                   9    
HELIX   14  14 GLU A  330  ARG A  338  1                                   9    
HELIX   15  15 LEU B   94  ASN B  106  1                                  13    
HELIX   16  16 PRO B  121  PHE B  139  1                                  19    
HELIX   17  17 GLY B  150  MET B  160  1                                  11    
HELIX   18  18 ASP B  181  ASN B  184  5                                   4    
HELIX   19  19 GLN B  185  SER B  198  1                                  14    
HELIX   20  20 SER B  211  ILE B  219  1                                   9    
HELIX   21  21 GLU B  221  SER B  233  1                                  13    
HELIX   22  22 ALA B  244  ARG B  251  1                                   8    
HELIX   23  23 PRO B  254  ASN B  264  1                                  11    
HELIX   24  24 GLN B  291  ILE B  298  5                                   8    
HELIX   25  25 GLY B  307  SER B  309  5                                   3    
HELIX   26  26 LYS B  310  PHE B  318  1                                   9    
HELIX   27  27 GLU B  330  LEU B  337  1                                   8    
SHEET    1   A 7 ASP A 109  VAL A 113  0                                        
SHEET    2   A 7 VAL A 325  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 MET 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  MET 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  LEU B 326   N  ILE B 111           
SHEET    3   D 7 ASP B 300  VAL B 304  1  N  ALA B 303   O  VAL B 327           
SHEET    4   D 7 MET 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  MET 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           
CRYST1   51.447   83.245  116.457  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      0.019437  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.012013  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.008587        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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