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Entry: 1KJV
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HEADER    IMMUNE SYSTEM                           05-DEC-01   1KJV              
TITLE     TAP-B-ASSOCIATED RAT MHC CLASS I MOLECULE                             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: MATURE ALPHA CHAIN OF MAJOR HISTOCOMPATIBILITY             
COMPND   3 COMPLEX CLASS I ANTIGEN (HEAVY CHAIN);                               
COMPND   4 CHAIN: A;                                                            
COMPND   5 FRAGMENT: EXTRACELLULAR DOMAIN, RESIDUES 1-276 PLUS C-               
COMPND   6 TERMINAL HIS TAG;                                                    
COMPND   7 SYNONYM: MHC CLASS I RT1-A1C HEAVY CHAIN;                            
COMPND   8 ENGINEERED: YES;                                                     
COMPND   9 MOL_ID: 2;                                                           
COMPND  10 MOLECULE: BETA-2-MICROGLOBULIN;                                      
COMPND  11 CHAIN: B;                                                            
COMPND  12 FRAGMENT: RESIDUES 21-119, NUMBERED 2-100;                           
COMPND  13 ENGINEERED: YES;                                                     
COMPND  14 MOL_ID: 3;                                                           
COMPND  15 MOLECULE: PEPTIDE NPR;                                               
COMPND  16 CHAIN: P;                                                            
COMPND  17 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS;                              
SOURCE   3 ORGANISM_COMMON: NORWAY RAT;                                         
SOURCE   4 ORGANISM_TAXID: 10116;                                               
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   7 MOL_ID: 2;                                                           
SOURCE   8 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS;                              
SOURCE   9 ORGANISM_COMMON: NORWAY RAT;                                         
SOURCE  10 ORGANISM_TAXID: 10116;                                               
SOURCE  11 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  12 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE  13 MOL_ID: 3;                                                           
SOURCE  14 SYNTHETIC: YES;                                                      
SOURCE  15 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. THE           
SOURCE  16 SEQUENCE OF THE PEPTIDE WAS DESIGNED FROM BIOCHEMICAL                
SOURCE  17 STUDIES.                                                             
KEYWDS    PEPTIDE-MHC, MAJOR HISTOCOMPATIBILITY COMPLEX, IMMUNE SYSTEM          
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.G.RUDOLPH,J.STEVENS,J.A.SPEIR,J.TROWSDALE,G.W.BUTCHER,              
AUTHOR   2 E.JOLY,I.A.WILSON                                                    
REVDAT   3   24-FEB-09 1KJV    1       VERSN                                    
REVDAT   2   13-JAN-04 1KJV    1       JRNL                                     
REVDAT   1   18-DEC-02 1KJV    0                                                
JRNL        AUTH   M.G.RUDOLPH,J.STEVENS,J.A.SPEIR,J.TROWSDALE,                 
JRNL        AUTH 2 G.W.BUTCHER,E.JOLY,I.A.WILSON                                
JRNL        TITL   CRYSTAL STRUCTURES OF TWO RAT MHC CLASS IA (RT1-A)           
JRNL        TITL 2 MOLECULES THAT ARE ASSOCIATED DIFFERENTIALLY WITH            
JRNL        TITL 3 PEPTIDE TRANSPORTER ALLELES TAP-A AND TAP-B.                 
JRNL        REF    J.MOL.BIOL.                   V. 324   975 2002              
JRNL        REFN                   ISSN 0022-2836                               
JRNL        PMID   12470953                                                     
JRNL        DOI    10.1016/S0022-2836(02)01095-1                                
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   J.A.SPEIR,J.S.STEVENS,E.JOLY,G.W.BUTCHER,I.A.WILSON          
REMARK   1  TITL   TWO DIFFERENT, HIGHLY EXPOSED, BULGED STRUCTURES             
REMARK   1  TITL 2 FOR AN UNUSUALLY LONG PEPTIDE BOUND TO RAT MHC               
REMARK   1  TITL 3 CLASS I RT1-AA                                               
REMARK   1  REF    IMMUNITY                      V.  14    81 2001              
REMARK   1  REFN                   ISSN 1074-7613                               
REMARK   1  DOI    10.1016/S1074-7613(01)00091-7                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.48 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5                                             
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) : 1.48                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 34.92                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 94.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 77790                          
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) : 0.164                           
REMARK   3   R VALUE            (WORKING SET) : 0.162                           
REMARK   3   FREE R VALUE                     : 0.191                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 7.600                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 5912                            
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) : 1.48                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.50                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : NULL                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 100.00                       
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2230                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 391                          
REMARK   3   BIN FREE R VALUE                    : 0.2480                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 3226                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 20                                      
REMARK   3   SOLVENT ATOMS            : 424                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 7.66                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.70000                                             
REMARK   3    B22 (A**2) : 0.42000                                              
REMARK   3    B33 (A**2) : 0.28000                                              
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): 0.077         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.067         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.060         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 3.101         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.968                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.956                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  3330 ; 0.014 ; 0.021       
REMARK   3   BOND LENGTHS OTHERS               (A):  2927 ; 0.001 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  4516 ; 1.556 ; 1.955       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  6825 ; 1.172 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   382 ; 4.698 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   637 ;16.241 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   463 ; 0.096 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  3672 ; 0.007 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):   715 ; 0.002 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):   631 ; 0.225 ; 0.300       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  2887 ; 0.207 ; 0.300       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):     2 ; 0.357 ; 0.500       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   392 ; 0.174 ; 0.500       
REMARK   3   H-BOND (X...Y) OTHERS             (A):     3 ; 0.250 ; 0.500       
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):    12 ; 0.098 ; 0.300       
REMARK   3   SYMMETRY VDW OTHERS               (A):    37 ; 0.207 ; 0.300       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):    21 ; 0.180 ; 0.500       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):     2 ; 0.091 ; 0.500       
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):  1933 ; 0.963 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  3145 ; 1.413 ; 2.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  1397 ; 2.072 ; 3.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  1371 ; 3.049 ; 4.500       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  3330 ; 1.157 ; 2.000       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):   424 ; 5.102 ; 2.000       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  3247 ; 1.807 ; 2.000       
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  : 42                                         
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     1        A    12                          
REMARK   3    ORIGIN FOR THE GROUP (A):  14.4962  18.2501  36.6950              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1063 T22:   0.0675                                     
REMARK   3      T33:   0.1041 T12:  -0.0081                                     
REMARK   3      T13:   0.0010 T23:   0.0036                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  12.1546 L22:   7.1697                                     
REMARK   3      L33:   1.4419 L12:  -7.8252                                     
REMARK   3      L13:   0.2009 L23:   0.3731                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0963 S12:   0.5996 S13:   0.5396                       
REMARK   3      S21:  -0.0701 S22:  -0.0928 S23:  -0.6216                       
REMARK   3      S31:  -0.0198 S32:   0.2381 S33:  -0.0035                       
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    13        A    21                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -7.3624  23.3244  36.6738              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1423 T22:   0.1490                                     
REMARK   3      T33:   0.2442 T12:   0.0164                                     
REMARK   3      T13:  -0.0435 T23:  -0.0249                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  17.4828 L22:  15.7526                                     
REMARK   3      L33:   8.6630 L12:  -0.1066                                     
REMARK   3      L13:  -7.1797 L23:   3.1043                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0678 S12:   1.0199 S13:  -0.0083                       
REMARK   3      S21:  -0.5209 S22:  -0.3787 S23:   1.5466                       
REMARK   3      S31:   0.0841 S32:  -0.8776 S33:   0.3109                       
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    22        A    28                          
REMARK   3    ORIGIN FOR THE GROUP (A):   9.2541  15.9427  34.9759              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1054 T22:   0.0375                                     
REMARK   3      T33:   0.0700 T12:   0.0076                                     
REMARK   3      T13:   0.0060 T23:  -0.0137                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  15.6034 L22:   2.9580                                     
REMARK   3      L33:   2.3653 L12:  -2.8081                                     
REMARK   3      L13:  -2.7245 L23:   1.1195                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0023 S12:   0.3852 S13:  -0.1073                       
REMARK   3      S21:  -0.0106 S22:   0.0307 S23:  -0.0768                       
REMARK   3      S31:   0.0316 S32:   0.1471 S33:  -0.0284                       
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    29        A    37                          
REMARK   3    ORIGIN FOR THE GROUP (A):  10.8029  12.8336  32.3224              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1281 T22:   0.0596                                     
REMARK   3      T33:   0.1086 T12:  -0.0068                                     
REMARK   3      T13:   0.0022 T23:  -0.0327                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.1782 L22:   4.4001                                     
REMARK   3      L33:   5.6834 L12:  -2.5034                                     
REMARK   3      L13:  -1.2046 L23:   1.8110                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0034 S12:   0.4210 S13:   0.0956                       
REMARK   3      S21:  -0.0533 S22:   0.1473 S23:  -0.3534                       
REMARK   3      S31:   0.0549 S32:   0.2967 S33:  -0.1439                       
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    38        A    51                          
REMARK   3    ORIGIN FOR THE GROUP (A):   8.6170   7.0288  28.5770              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3247 T22:   0.3770                                     
REMARK   3      T33:   0.2986 T12:   0.0105                                     
REMARK   3      T13:   0.0453 T23:  -0.1411                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  16.3731 L22:   7.5300                                     
REMARK   3      L33:   0.9413 L12: -10.5503                                     
REMARK   3      L13:  -6.8904 L23:   4.5335                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1185 S12:   1.6378 S13:  -1.1651                       
REMARK   3      S21:  -0.4364 S22:  -0.5848 S23:   0.7084                       
REMARK   3      S31:  -0.0764 S32:  -0.5703 S33:   0.4663                       
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    52        A    84                          
REMARK   3    ORIGIN FOR THE GROUP (A):   3.7592  14.0874  42.8373              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1132 T22:   0.0016                                     
REMARK   3      T33:   0.0508 T12:  -0.0106                                     
REMARK   3      T13:  -0.0013 T23:  -0.0056                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.5054 L22:   8.7971                                     
REMARK   3      L33:   2.0886 L12:  -1.3007                                     
REMARK   3      L13:  -0.7656 L23:   2.9275                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0697 S12:   0.1216 S13:  -0.2056                       
REMARK   3      S21:  -0.0156 S22:   0.0255 S23:   0.0066                       
REMARK   3      S31:   0.0922 S32:   0.0372 S33:   0.0441                       
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    85        A    94                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -3.9361  34.3954  41.9069              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1704 T22:   0.0539                                     
REMARK   3      T33:   0.1221 T12:   0.0226                                     
REMARK   3      T13:  -0.0051 T23:  -0.0062                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  -0.7316 L22:   6.5929                                     
REMARK   3      L33:   4.9230 L12:  -1.2331                                     
REMARK   3      L13:  -0.7165 L23:   3.6687                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0953 S12:   0.2047 S13:  -0.0754                       
REMARK   3      S21:  -0.1880 S22:  -0.3842 S23:   0.5425                       
REMARK   3      S31:  -0.0951 S32:  -0.4884 S33:   0.2889                       
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    95        A   103                          
REMARK   3    ORIGIN FOR THE GROUP (A):  14.9185  21.0042  40.7786              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1361 T22:   0.0517                                     
REMARK   3      T33:   0.1105 T12:   0.0120                                     
REMARK   3      T13:  -0.0095 T23:   0.0079                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   8.1223 L22:   5.5815                                     
REMARK   3      L33:   0.4187 L12:  -6.0380                                     
REMARK   3      L13:   3.7568 L23:  -2.5013                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1933 S12:   0.5889 S13:   0.1545                       
REMARK   3      S21:  -0.0235 S22:  -0.2992 S23:  -0.3937                       
REMARK   3      S31:   0.0509 S32:   0.2127 S33:   0.1059                       
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   104        A   111                          
REMARK   3    ORIGIN FOR THE GROUP (A):  29.3619  16.5911  41.4445              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1684 T22:   0.2637                                     
REMARK   3      T33:   0.2881 T12:   0.0082                                     
REMARK   3      T13:  -0.0490 T23:   0.0971                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  28.5203 L22:  25.9579                                     
REMARK   3      L33:  28.7352 L12: -18.6895                                     
REMARK   3      L13: -22.7782 L23:  26.5371                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1719 S12:   0.0401 S13:   1.2621                       
REMARK   3      S21:   0.2005 S22:   0.1174 S23:  -1.6875                       
REMARK   3      S31:   0.5351 S32:   1.2269 S33:  -0.2893                       
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   112        A   118                          
REMARK   3    ORIGIN FOR THE GROUP (A):  13.0217  26.5305  42.8949              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1452 T22:   0.0147                                     
REMARK   3      T33:   0.0903 T12:  -0.0033                                     
REMARK   3      T13:  -0.0078 T23:   0.0042                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  18.1411 L22:  13.3087                                     
REMARK   3      L33:   1.6972 L12: -14.0857                                     
REMARK   3      L13:   4.5206 L23:  -3.2550                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0138 S12:   0.3811 S13:   0.4782                       
REMARK   3      S21:   0.1739 S22:  -0.1978 S23:  -0.6390                       
REMARK   3      S31:  -0.0356 S32:   0.2171 S33:   0.1840                       
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   119        A   126                          
REMARK   3    ORIGIN FOR THE GROUP (A):  11.1716  32.2165  43.5293              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1406 T22:   0.0068                                     
REMARK   3      T33:   0.0843 T12:  -0.0007                                     
REMARK   3      T13:   0.0025 T23:   0.0009                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.2761 L22:   0.7743                                     
REMARK   3      L33:   1.3801 L12:   1.9635                                     
REMARK   3      L13:   0.5284 L23:   0.8187                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0186 S12:   0.2149 S13:   0.2175                       
REMARK   3      S21:  -0.0114 S22:  -0.0383 S23:  -0.0640                       
REMARK   3      S31:  -0.2047 S32:   0.1354 S33:   0.0197                       
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   127        A   138                          
REMARK   3    ORIGIN FOR THE GROUP (A):  17.5636  30.6101  50.3932              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1659 T22:   0.0421                                     
REMARK   3      T33:   0.1426 T12:  -0.0365                                     
REMARK   3      T13:  -0.0366 T23:   0.0001                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  12.1504 L22:  10.7844                                     
REMARK   3      L33:   0.6328 L12:  -7.7177                                     
REMARK   3      L13:   0.1246 L23:  -1.4071                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1531 S12:   0.0615 S13:   0.1828                       
REMARK   3      S21:   0.0335 S22:  -0.2561 S23:  -0.8114                       
REMARK   3      S31:  -0.0882 S32:   0.1998 S33:   0.1030                       
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   139        A   149                          
REMARK   3    ORIGIN FOR THE GROUP (A):   9.6734  31.3800  55.4199              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1290 T22:   0.0442                                     
REMARK   3      T33:   0.0839 T12:  -0.0316                                     
REMARK   3      T13:  -0.0085 T23:  -0.0190                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.6261 L22:  13.5460                                     
REMARK   3      L33:   6.0350 L12:  -4.5841                                     
REMARK   3      L13:   1.7181 L23:  -5.1833                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0154 S12:  -0.5008 S13:   0.0649                       
REMARK   3      S21:   0.4823 S22:   0.0235 S23:  -0.2041                       
REMARK   3      S31:  -0.0631 S32:   0.0004 S33:  -0.0389                       
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   150        A   163                          
REMARK   3    ORIGIN FOR THE GROUP (A):  17.5672  17.3690  51.6524              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1450 T22:   0.0344                                     
REMARK   3      T33:   0.1523 T12:  -0.0134                                     
REMARK   3      T13:  -0.0551 T23:   0.0310                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.9904 L22:   8.3286                                     
REMARK   3      L33:   7.2091 L12:  -3.0883                                     
REMARK   3      L13:  -2.3825 L23:   4.0810                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0225 S12:  -0.2175 S13:  -0.1176                       
REMARK   3      S21:   0.4653 S22:   0.0548 S23:  -0.2208                       
REMARK   3      S31:   0.2372 S32:   0.1619 S33:  -0.0773                       
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   164        A   180                          
REMARK   3    ORIGIN FOR THE GROUP (A):  22.4914   5.5541  35.6342              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1777 T22:   0.1275                                     
REMARK   3      T33:   0.3072 T12:   0.0320                                     
REMARK   3      T13:   0.0494 T23:  -0.0572                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.8604 L22:   6.6080                                     
REMARK   3      L33:  11.6665 L12:  -0.1403                                     
REMARK   3      L13:  -0.2282 L23:   5.1800                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1058 S12:   0.5240 S13:  -0.4413                       
REMARK   3      S21:  -0.2859 S22:   0.1886 S23:  -0.6105                       
REMARK   3      S31:   0.3429 S32:   0.5410 S33:  -0.0827                       
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 :   A   181        A   186                          
REMARK   3    ORIGIN FOR THE GROUP (A):  26.6509  12.2764  16.9326              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2530 T22:   0.2710                                     
REMARK   3      T33:   0.3776 T12:   0.0508                                     
REMARK   3      T13:   0.1385 T23:   0.0294                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.4096 L22:  45.6140                                     
REMARK   3      L33:  41.1745 L12:   3.4049                                     
REMARK   3      L13:  -7.3869 L23: -40.5493                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3203 S12:   0.1782 S13:  -0.5088                       
REMARK   3      S21:  -1.6233 S22:  -0.1019 S23:  -0.0791                       
REMARK   3      S31:   2.1382 S32:   0.0359 S33:   0.4221                       
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 :   A   187        A   193                          
REMARK   3    ORIGIN FOR THE GROUP (A):  25.9493  28.3929   2.9466              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1177 T22:   0.4271                                     
REMARK   3      T33:   0.1229 T12:   0.0008                                     
REMARK   3      T13:   0.0364 T23:   0.0454                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.3179 L22:  18.9661                                     
REMARK   3      L33:   9.4630 L12:  -4.1725                                     
REMARK   3      L13:   1.9598 L23: -10.3868                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0024 S12:   0.6008 S13:  -0.0438                       
REMARK   3      S21:  -0.6331 S22:  -0.2956 S23:  -0.1160                       
REMARK   3      S31:   0.4622 S32:   0.2258 S33:   0.2980                       
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 :   A   194        A   199                          
REMARK   3    ORIGIN FOR THE GROUP (A):  23.7328  41.1737   0.8700              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0845 T22:   0.4859                                     
REMARK   3      T33:   0.1388 T12:   0.0060                                     
REMARK   3      T13:   0.0088 T23:   0.1945                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  21.0844 L22:  16.1639                                     
REMARK   3      L33:   8.8095 L12:  -4.4908                                     
REMARK   3      L13:   8.5709 L23: -10.5779                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0682 S12:   0.1366 S13:   0.5123                       
REMARK   3      S21:   0.4459 S22:  -0.1592 S23:  -0.2681                       
REMARK   3      S31:  -0.2368 S32:  -0.3458 S33:   0.0910                       
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 :   A   200        A   206                          
REMARK   3    ORIGIN FOR THE GROUP (A):  24.6717  27.6103   8.0958              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0835 T22:   0.3119                                     
REMARK   3      T33:   0.1126 T12:   0.0136                                     
REMARK   3      T13:   0.0379 T23:   0.0462                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.0213 L22:  17.5351                                     
REMARK   3      L33:   9.2461 L12:   5.1079                                     
REMARK   3      L13:  -2.2093 L23: -11.5028                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2642 S12:   0.5389 S13:  -0.2434                       
REMARK   3      S21:  -0.2533 S22:   0.1368 S23:   0.0511                       
REMARK   3      S31:   0.2816 S32:   0.0322 S33:   0.1274                       
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 :   A   207        A   214                          
REMARK   3    ORIGIN FOR THE GROUP (A):  25.0234  19.3466  20.8531              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0882 T22:   0.2632                                     
REMARK   3      T33:   0.2434 T12:   0.0283                                     
REMARK   3      T13:   0.0538 T23:   0.1066                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.9073 L22:  11.5159                                     
REMARK   3      L33:   7.2406 L12:   4.1641                                     
REMARK   3      L13:  -0.9177 L23:  -2.7399                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0772 S12:  -0.3121 S13:  -0.2546                       
REMARK   3      S21:   0.4911 S22:  -0.3181 S23:   0.1889                       
REMARK   3      S31:   0.0054 S32:   0.3159 S33:   0.2410                       
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 :   A   215        A   219                          
REMARK   3    ORIGIN FOR THE GROUP (A):  33.6980  31.3405  12.4142              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0711 T22:   0.3167                                     
REMARK   3      T33:   0.1795 T12:   0.0152                                     
REMARK   3      T13:   0.0148 T23:   0.1392                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.2345 L22:   8.0303                                     
REMARK   3      L33:   7.9245 L12:   3.8782                                     
REMARK   3      L13:  -1.4901 L23:  -5.4591                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0105 S12:  -0.2433 S13:  -0.3280                       
REMARK   3      S21:   0.2492 S22:  -0.4399 S23:  -0.3137                       
REMARK   3      S31:  -0.0963 S32:   0.3897 S33:   0.4294                       
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 :   A   220        A   225                          
REMARK   3    ORIGIN FOR THE GROUP (A):  37.5399  35.5641  14.1410              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1391 T22:   0.3491                                     
REMARK   3      T33:   0.2565 T12:  -0.0346                                     
REMARK   3      T13:  -0.0449 T23:   0.1489                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  41.7690 L22:   7.8858                                     
REMARK   3      L33:  17.2179 L12: -11.6996                                     
REMARK   3      L13:  -5.4677 L23:   6.0694                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.4087 S12:  -1.1069 S13:   0.9646                       
REMARK   3      S21:   0.3222 S22:   0.0203 S23:   0.1045                       
REMARK   3      S31:  -0.5432 S32:  -0.1598 S33:   0.3884                       
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 :   A   226        A   241                          
REMARK   3    ORIGIN FOR THE GROUP (A):  20.7734  26.4466  16.9670              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0753 T22:   0.2632                                     
REMARK   3      T33:   0.1485 T12:   0.0344                                     
REMARK   3      T13:   0.0203 T23:   0.0655                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.5054 L22:   7.6061                                     
REMARK   3      L33:   4.8723 L12:   4.6512                                     
REMARK   3      L13:  -1.1902 L23:  -2.5062                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0510 S12:  -0.1180 S13:  -0.0329                       
REMARK   3      S21:   0.2170 S22:  -0.1950 S23:  -0.3140                       
REMARK   3      S31:  -0.3048 S32:   0.1899 S33:   0.1440                       
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 :   A   242        A   249                          
REMARK   3    ORIGIN FOR THE GROUP (A):  25.1365  31.5040  10.8831              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0776 T22:   0.2885                                     
REMARK   3      T33:   0.1436 T12:  -0.0014                                     
REMARK   3      T13:  -0.0004 T23:   0.0984                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.3951 L22:   3.2473                                     
REMARK   3      L33:   4.3088 L12:   2.1347                                     
REMARK   3      L13:  -2.8770 L23:  -3.9135                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0102 S12:   0.2195 S13:  -0.0379                       
REMARK   3      S21:   0.1108 S22:  -0.2225 S23:  -0.1207                       
REMARK   3      S31:  -0.1644 S32:   0.1564 S33:   0.2327                       
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 :   A   250        A   254                          
REMARK   3    ORIGIN FOR THE GROUP (A):  33.0869  37.8926  -0.9521              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1298 T22:   0.6361                                     
REMARK   3      T33:   0.2808 T12:  -0.0336                                     
REMARK   3      T13:  -0.0103 T23:   0.2909                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.6815 L22:   8.3274                                     
REMARK   3      L33:  17.2317 L12: -12.7271                                     
REMARK   3      L13:  -6.9193 L23:  -6.1723                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1016 S12:   0.6598 S13:   0.1758                       
REMARK   3      S21:  -0.8424 S22:  -0.1288 S23:  -0.2974                       
REMARK   3      S31:   0.3794 S32:   0.8057 S33:   0.0271                       
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 :   A   255        A   262                          
REMARK   3    ORIGIN FOR THE GROUP (A):  35.4411  28.3626   9.7694              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0743 T22:   0.3835                                     
REMARK   3      T33:   0.2131 T12:   0.0185                                     
REMARK   3      T13:   0.0241 T23:   0.1263                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.1878 L22:  14.2521                                     
REMARK   3      L33:  12.7175 L12:   3.2852                                     
REMARK   3      L13:  -1.6310 L23: -13.7318                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2192 S12:   0.2521 S13:  -0.2673                       
REMARK   3      S21:  -0.1405 S22:  -0.1591 S23:  -0.4270                       
REMARK   3      S31:   0.2631 S32:   0.1788 S33:   0.3782                       
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 :   A   263        A   270                          
REMARK   3    ORIGIN FOR THE GROUP (A):  34.5624  17.2859  17.9153              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1270 T22:   0.4126                                     
REMARK   3      T33:   0.4179 T12:   0.0775                                     
REMARK   3      T13:   0.0694 T23:   0.2242                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   8.2015 L22:  13.6034                                     
REMARK   3      L33:  13.2515 L12:   3.4269                                     
REMARK   3      L13:  -2.0752 L23:  -7.6420                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3291 S12:  -0.4779 S13:  -0.9372                       
REMARK   3      S21:  -0.2786 S22:  -0.6619 S23:  -1.4007                       
REMARK   3      S31:   0.6874 S32:   1.3243 S33:   0.9910                       
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 :   A   271        A   276                          
REMARK   3    ORIGIN FOR THE GROUP (A):  33.8391  25.7890   2.5321              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2038 T22:   0.4573                                     
REMARK   3      T33:   0.2258 T12:   0.0308                                     
REMARK   3      T13:   0.0848 T23:   0.0410                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  15.1245 L22:   6.4858                                     
REMARK   3      L33:  13.7140 L12:  -0.8833                                     
REMARK   3      L13:   0.3557 L23:  -5.3768                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1220 S12:   0.9237 S13:  -0.7007                       
REMARK   3      S21:  -0.4762 S22:  -0.0542 S23:   0.0093                       
REMARK   3      S31:   0.9448 S32:  -0.1361 S33:   0.1762                       
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     1        B     7                          
REMARK   3    ORIGIN FOR THE GROUP (A):   7.1207  36.0327  28.8401              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2598 T22:   0.1508                                     
REMARK   3      T33:   0.1972 T12:  -0.0273                                     
REMARK   3      T13:   0.0307 T23:   0.0535                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7418 L22:   8.1758                                     
REMARK   3      L33:  55.6547 L12:  -4.9400                                     
REMARK   3      L13:  -7.3843 L23:  14.5234                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1665 S12:  -0.0384 S13:   0.3861                       
REMARK   3      S21:   0.3824 S22:   0.1545 S23:   0.1351                       
REMARK   3      S31:  -0.9989 S32:   0.3603 S33:   0.0120                       
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     8        B    12                          
REMARK   3    ORIGIN FOR THE GROUP (A):  11.2353  26.9253  13.1336              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0916 T22:   0.2387                                     
REMARK   3      T33:   0.0806 T12:  -0.0028                                     
REMARK   3      T13:   0.0123 T23:   0.0717                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.4894 L22:   4.3268                                     
REMARK   3      L33:   4.0345 L12:  -0.2379                                     
REMARK   3      L13:  -1.7320 L23:   2.5402                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0394 S12:   0.5255 S13:  -0.0733                       
REMARK   3      S21:  -0.2467 S22:   0.0805 S23:  -0.0824                       
REMARK   3      S31:  -0.1677 S32:   0.1098 S33:  -0.0412                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 31                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B    13        B    22                          
REMARK   3    ORIGIN FOR THE GROUP (A):  14.0307  16.5340   3.3515              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2955 T22:   0.5999                                     
REMARK   3      T33:   0.3109 T12:  -0.0160                                     
REMARK   3      T13:   0.0656 T23:  -0.1903                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.7503 L22:   1.7703                                     
REMARK   3      L33:  -0.9248 L12:   0.9346                                     
REMARK   3      L13:  -0.3415 L23:  -1.2044                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2725 S12:   1.6447 S13:  -1.1975                       
REMARK   3      S21:  -0.5780 S22:   0.0934 S23:  -0.2855                       
REMARK   3      S31:   0.5736 S32:   0.2980 S33:   0.1791                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 32                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B    23        B    29                          
REMARK   3    ORIGIN FOR THE GROUP (A):   9.2361  22.7725  14.9053              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0821 T22:   0.2102                                     
REMARK   3      T33:   0.0903 T12:  -0.0019                                     
REMARK   3      T13:   0.0209 T23:   0.0505                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.0144 L22:   9.2493                                     
REMARK   3      L33:  18.7830 L12:   1.5879                                     
REMARK   3      L13:  -0.0190 L23:  10.5297                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0849 S12:   0.3394 S13:  -0.3306                       
REMARK   3      S21:  -0.0226 S22:   0.1731 S23:  -0.1946                       
REMARK   3      S31:   0.2476 S32:   0.1861 S33:  -0.0882                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 33                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B    30        B    37                          
REMARK   3    ORIGIN FOR THE GROUP (A):   3.1250  29.8102  26.8798              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1379 T22:   0.1247                                     
REMARK   3      T33:   0.0680 T12:   0.0109                                     
REMARK   3      T13:   0.0299 T23:   0.0657                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.5879 L22:   3.5505                                     
REMARK   3      L33:   8.5407 L12:   1.3402                                     
REMARK   3      L13:   3.5973 L23:   1.4489                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0757 S12:   0.0223 S13:   0.1935                       
REMARK   3      S21:   0.1566 S22:  -0.0226 S23:   0.0578                       
REMARK   3      S31:  -0.2622 S32:  -0.2492 S33:  -0.0531                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 34                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B    38        B    42                          
REMARK   3    ORIGIN FOR THE GROUP (A):   0.5320  25.0126  10.9404              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0941 T22:   0.2922                                     
REMARK   3      T33:   0.0888 T12:  -0.0168                                     
REMARK   3      T13:   0.0023 T23:   0.0692                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.1676 L22:   1.3143                                     
REMARK   3      L33:  28.1204 L12:   0.6169                                     
REMARK   3      L13:   2.9097 L23:   0.6040                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0694 S12:   0.5642 S13:  -0.0331                       
REMARK   3      S21:   0.1242 S22:   0.1436 S23:   0.1004                       
REMARK   3      S31:   0.3753 S32:  -0.2690 S33:  -0.0742                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 35                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B    43        B    63                          
REMARK   3    ORIGIN FOR THE GROUP (A):   4.3771  23.0029  21.1698              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1254 T22:   0.2314                                     
REMARK   3      T33:   0.1329 T12:  -0.0332                                     
REMARK   3      T13:   0.0010 T23:   0.0508                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.9943 L22:   0.6383                                     
REMARK   3      L33:   6.5640 L12:  -0.0735                                     
REMARK   3      L13:   1.9341 L23:   0.0327                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0698 S12:   0.3546 S13:  -0.1208                       
REMARK   3      S21:  -0.0078 S22:   0.1669 S23:   0.0674                       
REMARK   3      S31:   0.4160 S32:  -0.1074 S33:  -0.2368                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 36                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B    64        B    71                          
REMARK   3    ORIGIN FOR THE GROUP (A):   7.0965  19.7924  15.6593              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1122 T22:   0.2089                                     
REMARK   3      T33:   0.1248 T12:  -0.0153                                     
REMARK   3      T13:   0.0236 T23:   0.0135                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.2098 L22:   1.8227                                     
REMARK   3      L33:  21.6497 L12:   1.2661                                     
REMARK   3      L13:   4.4413 L23:   3.3710                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0739 S12:   0.4630 S13:  -0.4023                       
REMARK   3      S21:  -0.0078 S22:  -0.0874 S23:  -0.0427                       
REMARK   3      S31:   0.6025 S32:  -0.0988 S33:   0.0136                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 37                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B    72        B    79                          
REMARK   3    ORIGIN FOR THE GROUP (A):   6.5603  23.6776  -0.9769              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2778 T22:   0.7932                                     
REMARK   3      T33:   0.1410 T12:  -0.1250                                     
REMARK   3      T13:   0.0374 T23:  -0.0281                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.0534 L22:  13.7844                                     
REMARK   3      L33:   3.2531 L12:  -3.6725                                     
REMARK   3      L13:  -0.3596 L23:   0.9129                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2080 S12:   1.5217 S13:  -0.2288                       
REMARK   3      S21:  -1.2704 S22:   0.3074 S23:  -0.2277                       
REMARK   3      S31:   0.3730 S32:   0.4030 S33:  -0.0994                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 38                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B    80        B    84                          
REMARK   3    ORIGIN FOR THE GROUP (A):   0.2905  30.4603  14.4379              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0926 T22:   0.2447                                     
REMARK   3      T33:   0.1194 T12:  -0.0212                                     
REMARK   3      T13:   0.0112 T23:   0.1302                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.4109 L22:   1.3519                                     
REMARK   3      L33:  20.7447 L12:  -0.7644                                     
REMARK   3      L13:  -2.1835 L23:   6.6592                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1454 S12:   0.5171 S13:   0.2708                       
REMARK   3      S21:   0.1279 S22:   0.0895 S23:   0.0371                       
REMARK   3      S31:   0.1663 S32:  -0.4864 S33:   0.0559                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 39                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B    85        B    92                          
REMARK   3    ORIGIN FOR THE GROUP (A):   0.3559  37.4744  20.3582              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2387 T22:   0.1959                                     
REMARK   3      T33:   0.2784 T12:   0.0352                                     
REMARK   3      T13:   0.0614 T23:   0.1275                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.7398 L22:  -0.0955                                     
REMARK   3      L33:  23.0893 L12:  -0.0730                                     
REMARK   3      L13:   3.6254 L23:   2.7679                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0539 S12:   0.5123 S13:   1.0430                       
REMARK   3      S21:   0.0339 S22:   0.0430 S23:   0.1093                       
REMARK   3      S31:  -1.6513 S32:  -0.3637 S33:   0.0109                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 40                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B    93        B    95                          
REMARK   3    ORIGIN FOR THE GROUP (A):   5.8401  32.5455   9.7711              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0693 T22:   0.2777                                     
REMARK   3      T33:   0.1240 T12:   0.0061                                     
REMARK   3      T13:   0.0024 T23:   0.1340                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  26.3589 L22:   5.3248                                     
REMARK   3      L33:  10.4469 L12:  -6.3310                                     
REMARK   3      L13:  -9.3641 L23:   5.8328                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2677 S12:   0.8667 S13:   0.4966                       
REMARK   3      S21:  -0.2337 S22:   0.0827 S23:   0.2308                       
REMARK   3      S31:  -0.1272 S32:   0.1262 S33:  -0.3503                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 41                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B    96        B    99                          
REMARK   3    ORIGIN FOR THE GROUP (A):  13.9889  27.9744   4.3550              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1144 T22:   0.4215                                     
REMARK   3      T33:   0.1062 T12:   0.0011                                     
REMARK   3      T13:   0.0353 T23:   0.0543                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  35.4251 L22:   3.5512                                     
REMARK   3      L33:  13.5668 L12:   3.8556                                     
REMARK   3      L13:  -1.8268 L23:  -8.6925                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0358 S12:   1.5173 S13:   0.0606                       
REMARK   3      S21:  -0.2215 S22:   0.2342 S23:  -0.3048                       
REMARK   3      S31:  -0.0182 S32:  -0.0086 S33:  -0.1984                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 42                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   P     1        P     9                          
REMARK   3    ORIGIN FOR THE GROUP (A):   8.8885  17.6744  48.8085              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1368 T22:   0.0114                                     
REMARK   3      T33:   0.0813 T12:  -0.0134                                     
REMARK   3      T13:  -0.0111 T23:   0.0071                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.3251 L22:  13.8426                                     
REMARK   3      L33:   1.7307 L12:  -6.2873                                     
REMARK   3      L13:  -1.8969 L23:   4.7265                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0585 S12:  -0.1112 S13:  -0.1425                       
REMARK   3      S21:   0.4179 S22:   0.0209 S23:  -0.0516                       
REMARK   3      S31:   0.1385 S32:   0.0534 S33:   0.0376                       
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 1KJV COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 21-DEC-01.                  
REMARK 100 THE RCSB ID CODE IS RCSB015027.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 28-JUN-00                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 8.5                                
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) : 0.95007                            
REMARK 200  MONOCHROMATOR                  : SI-111 DOUBLE CRYSTAL              
REMARK 200                                   MONOCHROMATOR                      
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : CUSTOM-MADE                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 82429                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.480                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 35.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.3                               
REMARK 200  DATA REDUNDANCY                : 3.900                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.04900                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 32.4000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.48                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.50                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.00                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.69300                            
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: AMORE                                                 
REMARK 200 STARTING MODEL: PDB ENTRY 1ED3, MOLECULE 1                           
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 53.90                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.67                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 26% PEG 4000, 0.2 M LI2SO4, 2% MPD,      
REMARK 280  0.1 M TRIS/HCL, PH 8.5, VAPOR DIFFUSION, SITTING DROP,              
REMARK 280  TEMPERATURE 290K                                                    
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       24.19850            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000      100.03650            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       25.26100            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000      100.03650            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       24.19850            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       25.26100            
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 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: TRIMERIC                          
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC                   
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 5080 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 19070 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -66.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, P                               
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     LEU A   277                                                      
REMARK 465     GLU A   278                                                      
REMARK 465     HIS A   279                                                      
REMARK 465     HIS A   280                                                      
REMARK 465     HIS A   281                                                      
REMARK 465     HIS A   282                                                      
REMARK 465     HIS A   283                                                      
REMARK 465     HIS A   284                                                      
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   531     O    HOH A   709              1.91            
REMARK 500   O    HOH A   777     O    HOH A   778              1.94            
REMARK 500   NH1  ARG A    62     O    HOH A   762              2.05            
REMARK 500   NE   ARG A    62     O    HOH A   528              2.06            
REMARK 500   O    HOH A   586     O    HOH A   739              2.08            
REMARK 500   OE1  GLU A   229     O    HOH A   706              2.17            
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 157   NE  -  CZ  -  NH1 ANGL. DEV. =   3.3 DEGREES          
REMARK 500    ARG A 157   NE  -  CZ  -  NH2 ANGL. DEV. =  -4.0 DEGREES          
REMARK 500    ASP A 223   CB  -  CG  -  OD2 ANGL. DEV. =   6.8 DEGREES          
REMARK 500    ASP A 223   CB  -  CG  -  OD2 ANGL. DEV. =   5.5 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    ASP A  29       55.66     39.71                                   
REMARK 500    ASP A  30       -8.00     75.50                                   
REMARK 500    LYS A 131      -38.27   -134.71                                   
REMARK 500    LYS A 176     -133.01     41.17                                   
REMARK 500    ASP A 198     -161.03   -110.92                                   
REMARK 500    TRP B  60      -12.70     81.23                                   
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 SO4 A 501                 
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B 502                 
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 503                 
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B 504                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1ED3   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 1KJM   RELATED DB: PDB                                   
DBREF  1KJV A    1   276  UNP    Q95565   Q95565_RAT       1    276             
DBREF  1KJV B    1    99  UNP    P07151   B2MG_RAT        21    119             
DBREF  1KJV P    1     9  UNP    Q9JJP9   UBQL1_RAT      450    458             
SEQADV 1KJV LEU A  277  UNP  Q95565              EXPRESSION TAG                 
SEQADV 1KJV GLU A  278  UNP  Q95565              EXPRESSION TAG                 
SEQADV 1KJV HIS A  279  UNP  Q95565              EXPRESSION TAG                 
SEQADV 1KJV HIS A  280  UNP  Q95565              EXPRESSION TAG                 
SEQADV 1KJV HIS A  281  UNP  Q95565              EXPRESSION TAG                 
SEQADV 1KJV HIS A  282  UNP  Q95565              EXPRESSION TAG                 
SEQADV 1KJV HIS A  283  UNP  Q95565              EXPRESSION TAG                 
SEQADV 1KJV HIS A  284  UNP  Q95565              EXPRESSION TAG                 
SEQADV 1KJV MET B    0  UNP  P07151              INITIATING MET                 
SEQRES   1 A  284  GLY SER HIS SER LEU ARG TYR PHE ASP ILE ALA VAL SER          
SEQRES   2 A  284  ARG PRO GLY LEU GLY GLU PRO ARG TYR ILE SER VAL GLY          
SEQRES   3 A  284  TYR VAL ASP ASP THR GLU PHE ALA ARG TYR ASP SER ASP          
SEQRES   4 A  284  ALA GLU ASN ARG ARG TYR GLN PRO ARG ALA ARG TRP MET          
SEQRES   5 A  284  GLU ARG GLU GLY PRO GLU TYR TRP GLU ARG ASN THR PRO          
SEQRES   6 A  284  ILE TYR LYS GLY LYS GLU GLN THR PHE ARG VAL ASN LEU          
SEQRES   7 A  284  ARG THR LEU ARG GLY TYR TYR ASN GLN SER GLU GLY GLY          
SEQRES   8 A  284  SER HIS THR ILE GLN GLU MET TYR GLY CYS ASP VAL GLY          
SEQRES   9 A  284  SER ASP GLY SER LEU LEU ARG GLY TYR GLU GLN PHE ALA          
SEQRES  10 A  284  TYR ASP GLY ARG ASP TYR ILE ALA LEU ASN GLU ASP LEU          
SEQRES  11 A  284  LYS THR TRP THR ALA ALA ASP PHE ALA ALA ARG ILE SER          
SEQRES  12 A  284  ARG ASN LYS LEU GLU ARG ASP GLY PHE ALA ASP LEU HIS          
SEQRES  13 A  284  ARG ALA TYR LEU GLU GLY GLU CYS VAL GLU SER LEU ARG          
SEQRES  14 A  284  ARG TYR LEU GLU LEU GLY LYS GLU THR LEU LEU ARG SER          
SEQRES  15 A  284  ASP PRO PRO LYS ALA HIS VAL THR LEU HIS PRO ARG PRO          
SEQRES  16 A  284  GLU GLY ASP VAL THR LEU ARG CYS TRP ALA LEU GLY PHE          
SEQRES  17 A  284  TYR PRO ALA ASP ILE THR LEU THR TRP GLN LEU ASN GLY          
SEQRES  18 A  284  GLU ASP LEU THR GLN ASP MET GLU LEU VAL GLU THR ARG          
SEQRES  19 A  284  PRO ALA GLY ASP GLY THR PHE GLN LYS TRP ALA SER VAL          
SEQRES  20 A  284  VAL VAL PRO LEU GLY LYS GLU GLN ASN TYR THR CYS ARG          
SEQRES  21 A  284  VAL GLU HIS GLU GLY LEU PRO LYS PRO LEU SER GLN ARG          
SEQRES  22 A  284  TRP GLU PRO LEU GLU HIS HIS HIS HIS HIS HIS                  
SEQRES   1 B  100  MET ILE GLN LYS THR PRO GLN ILE GLN VAL TYR SER ARG          
SEQRES   2 B  100  HIS PRO PRO GLU ASN GLY LYS PRO ASN PHE LEU ASN CYS          
SEQRES   3 B  100  TYR VAL SER GLN PHE HIS PRO PRO GLN ILE GLU ILE GLU          
SEQRES   4 B  100  LEU LEU LYS ASN GLY LYS LYS ILE PRO ASN ILE GLU MET          
SEQRES   5 B  100  SER ASP LEU SER PHE SER LYS ASP TRP SER PHE TYR ILE          
SEQRES   6 B  100  LEU ALA HIS THR GLU PHE THR PRO THR GLU THR ASP VAL          
SEQRES   7 B  100  TYR ALA CYS ARG VAL LYS HIS VAL THR LEU LYS GLU PRO          
SEQRES   8 B  100  LYS THR VAL THR TRP ASP ARG ASP MET                          
SEQRES   1 P    9  ASN PRO ARG ALA MET GLN ALA LEU LEU                          
HET    SO4  A 501       5                                                       
HET    SO4  B 502       5                                                       
HET    SO4  A 503       5                                                       
HET    SO4  B 504       5                                                       
HETNAM     SO4 SULFATE ION                                                      
FORMUL   4  SO4    4(O4 S 2-)                                                   
FORMUL   8  HOH   *424(H2 O)                                                    
HELIX    1   1 GLN A   46  ARG A   50  5                                   5    
HELIX    2   2 TRP A   51  TYR A   85  1                                  35    
HELIX    3   3 ASP A  137  ASP A  150  1                                  14    
HELIX    4   4 GLY A  151  GLY A  162  1                                  12    
HELIX    5   5 GLY A  162  ARG A  181  1                                  20    
HELIX    6   6 THR A  225  MET A  228  5                                   4    
HELIX    7   7 LYS A  253  GLN A  255  5                                   3    
SHEET    1   A 7 THR A  31  ASP A  37  0                                        
SHEET    2   A 7 ARG A  21  VAL A  28 -1  N  GLY A  26   O  ALA A  34           
SHEET    3   A 7 HIS A   3  VAL A  12 -1  N  ARG A   6   O  TYR A  27           
SHEET    4   A 7 THR A  94  VAL A 103 -1  O  GLU A  97   N  ASP A   9           
SHEET    5   A 7 LEU A 109  TYR A 118 -1  O  ARG A 111   N  ASP A 102           
SHEET    6   A 7 ARG A 121  LEU A 126 -1  O  TYR A 123   N  PHE A 116           
SHEET    7   A 7 TRP A 133  ALA A 135 -1  O  THR A 134   N  ALA A 125           
SHEET    1   B 4 LYS A 186  PRO A 193  0                                        
SHEET    2   B 4 VAL A 199  PHE A 208 -1  O  TRP A 204   N  HIS A 188           
SHEET    3   B 4 PHE A 241  VAL A 249 -1  O  ALA A 245   N  CYS A 203           
SHEET    4   B 4 GLU A 229  LEU A 230 -1  N  GLU A 229   O  SER A 246           
SHEET    1   C 4 LYS A 186  PRO A 193  0                                        
SHEET    2   C 4 VAL A 199  PHE A 208 -1  O  TRP A 204   N  HIS A 188           
SHEET    3   C 4 PHE A 241  VAL A 249 -1  O  ALA A 245   N  CYS A 203           
SHEET    4   C 4 ARG A 234  PRO A 235 -1  N  ARG A 234   O  GLN A 242           
SHEET    1   D 4 GLU A 222  ASP A 223  0                                        
SHEET    2   D 4 THR A 214  LEU A 219 -1  N  LEU A 219   O  GLU A 222           
SHEET    3   D 4 TYR A 257  GLU A 262 -1  O  THR A 258   N  GLN A 218           
SHEET    4   D 4 LEU A 270  GLN A 272 -1  O  GLN A 272   N  CYS A 259           
SHEET    1   E 4 GLN B   6  SER B  11  0                                        
SHEET    2   E 4 ASN B  21  PHE B  30 -1  O  ASN B  24   N  TYR B  10           
SHEET    3   E 4 PHE B  62  PHE B  70 -1  O  PHE B  70   N  ASN B  21           
SHEET    4   E 4 GLU B  50  MET B  51 -1  N  GLU B  50   O  HIS B  67           
SHEET    1   F 4 GLN B   6  SER B  11  0                                        
SHEET    2   F 4 ASN B  21  PHE B  30 -1  O  ASN B  24   N  TYR B  10           
SHEET    3   F 4 PHE B  62  PHE B  70 -1  O  PHE B  70   N  ASN B  21           
SHEET    4   F 4 SER B  55  PHE B  56 -1  N  SER B  55   O  TYR B  63           
SHEET    1   G 4 LYS B  44  LYS B  45  0                                        
SHEET    2   G 4 GLU B  36  LYS B  41 -1  N  LYS B  41   O  LYS B  44           
SHEET    3   G 4 TYR B  78  LYS B  83 -1  O  ALA B  79   N  LEU B  40           
SHEET    4   G 4 LYS B  91  THR B  94 -1  O  LYS B  91   N  VAL B  82           
SSBOND   1 CYS A  101    CYS A  164                          1555   1555  2.11  
SSBOND   2 CYS A  203    CYS A  259                          1555   1555  2.02  
SSBOND   3 CYS B   25    CYS B   80                          1555   1555  2.00  
CISPEP   1 TYR A  209    PRO A  210          0         2.45                     
CISPEP   2 HIS B   31    PRO B   32          0         3.21                     
SITE     1 AC1  7 ARG A  75  ASP A 137  PHE A 138  ARG A 141                    
SITE     2 AC1  7 HOH A 655  HOH A 674  HOH A 774                               
SITE     1 AC2  8 THR A 258  ARG A 260  SER A 271  ARG A 273                    
SITE     2 AC2  8 LYS B  44  LYS B  45  HOH B 549  HOH B 569                    
SITE     1 AC3  4 ARG A  75  ARG A  79  ARG A  82  HOH A 520                    
SITE     1 AC4  4 LYS B  41  PHE B  70  THR B  71  TYR B  78                    
CRYST1   48.397   50.522  200.073  90.00  90.00  90.00 P 21 21 21    4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.020662  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.019793  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.004998        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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