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Entry: 2QIE
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HEADER    TRANSFERASE                             04-JUL-07   2QIE              
TITLE     STAPHYLOCOCCUS AUREUS MOLYBDOPTERIN SYNTHASE IN COMPLEX WITH PRECURSOR
TITLE    2 Z                                                                    
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: MOLYBDOPTERIN-CONVERTING FACTOR SUBUNIT 2;                 
COMPND   3 CHAIN: A, H, K, E;                                                   
COMPND   4 SYNONYM: MPT SYNTHASE SUBUNIT 2, MOLYBDOPTERIN SYNTHASE SUBUNIT 2,   
COMPND   5 MOLYBDENUM COFACTOR BIOSYNTHESIS PROTEIN E, MOLYBDOPTERIN-CONVERTING 
COMPND   6 FACTOR LARGE SUBUNIT;                                                
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MOL_ID: 2;                                                           
COMPND   9 MOLECULE: MOLYBDOPTERIN SYNTHASE SMALL SUBUNIT;                      
COMPND  10 CHAIN: B, G, J, D;                                                   
COMPND  11 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS;                          
SOURCE   3 ORGANISM_TAXID: 1280;                                                
SOURCE   4 GENE: MOAE;                                                          
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PET11B;                                   
SOURCE  10 MOL_ID: 2;                                                           
SOURCE  11 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS;                          
SOURCE  12 ORGANISM_TAXID: 1280;                                                
SOURCE  13 GENE: MOAD;                                                          
SOURCE  14 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE  15 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE  16 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE  17 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  18 EXPRESSION_SYSTEM_PLASMID: PET11B                                    
KEYWDS    MOLYBDOPTERIN, MOCO, MPT SYNTHASE, MOAD, MOAE, TRANSFERASE,           
KEYWDS   2 MOLYBDENUM COFACTOR BIOSYNTHESIS, BETA-GRASP (UBIQUITIN-LIKE), ALPHA 
KEYWDS   3 BETA HAMMERHEAD FOLD                                                 
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.N.DANIELS,H.SCHINDELIN                                              
REVDAT   3   18-OCT-17 2QIE    1       REMARK                                   
REVDAT   2   24-FEB-09 2QIE    1       VERSN                                    
REVDAT   1   19-FEB-08 2QIE    0                                                
JRNL        AUTH   J.N.DANIELS,M.M.WUEBBENS,K.V.RAJAGOPALAN,H.SCHINDELIN        
JRNL        TITL   CRYSTAL STRUCTURE OF A MOLYBDOPTERIN SYNTHASE-PRECURSOR Z    
JRNL        TITL 2 COMPLEX: INSIGHT INTO ITS SULFUR TRANSFER MECHANISM AND ITS  
JRNL        TITL 3 ROLE IN MOLYBDENUM COFACTOR DEFICIENCY.                      
JRNL        REF    BIOCHEMISTRY                  V.  47   615 2008              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   18092812                                                     
JRNL        DOI    10.1021/BI701734G                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.50 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC REFMAC_5.2.0005                               
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) : 2.50                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 30.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 96.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 37933                          
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) : 0.209                           
REMARK   3   R VALUE            (WORKING SET) : 0.207                           
REMARK   3   FREE R VALUE                     : 0.254                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1900                            
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) : 2.50                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.56                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 2184                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 81.64                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3380                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 124                          
REMARK   3   BIN FREE R VALUE                    : 0.4110                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 6963                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 92                                      
REMARK   3   SOLVENT ATOMS            : 78                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 57.95                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 3.92000                                              
REMARK   3    B22 (A**2) : 0.48000                                              
REMARK   3    B33 (A**2) : -4.40000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.522         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.291         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.170         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 16.779        
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.951                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.924                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  7246 ; 0.008 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  6517 ; 0.001 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  9839 ; 1.077 ; 1.965       
REMARK   3   BOND ANGLES OTHERS          (DEGREES): 15247 ; 0.708 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   839 ; 6.446 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   359 ;35.903 ;25.432       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):  1297 ;14.448 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    28 ;12.962 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):  1073 ; 0.065 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  7873 ; 0.003 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  1395 ; 0.001 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  1263 ; 0.185 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  6490 ; 0.165 ; 0.200       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  3434 ; 0.175 ; 0.200       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  4219 ; 0.078 ; 0.200       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   151 ; 0.141 ; 0.200       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):    17 ; 0.141 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):    41 ; 0.163 ; 0.200       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):     3 ; 0.040 ; 0.200       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  5573 ; 0.270 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  1714 ; 0.048 ; 1.500       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  6918 ; 0.334 ; 2.000       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  3609 ; 0.600 ; 3.000       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  2921 ; 0.961 ; 4.500       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 67                                         
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    21                          
REMARK   3    ORIGIN FOR THE GROUP (A):  20.5500  33.8010  12.9410              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1219 T22:  -0.2250                                     
REMARK   3      T33:  -0.1047 T12:   0.1726                                     
REMARK   3      T13:  -0.0216 T23:  -0.0440                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  17.2422 L22:   2.3804                                     
REMARK   3      L33:   2.5585 L12:   0.2884                                     
REMARK   3      L13:   1.7339 L23:  -2.3508                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0649 S12:   1.2779 S13:  -0.1324                       
REMARK   3      S21:  -0.7640 S22:  -0.0792 S23:  -0.0973                       
REMARK   3      S31:   0.4600 S32:   0.3285 S33:   0.0143                       
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    22        A    35                          
REMARK   3    ORIGIN FOR THE GROUP (A):  13.1900  40.7100  17.3140              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0446 T22:  -0.3427                                     
REMARK   3      T33:  -0.1623 T12:   0.1112                                     
REMARK   3      T13:  -0.0189 T23:   0.0442                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.0527 L22:   3.4559                                     
REMARK   3      L33:   0.9979 L12:   0.0384                                     
REMARK   3      L13:  -0.6884 L23:  -0.9993                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.6697 S12:   0.0519 S13:  -0.1244                       
REMARK   3      S21:  -0.6225 S22:   0.2901 S23:   0.0689                       
REMARK   3      S31:  -0.0550 S32:   0.0769 S33:   0.3797                       
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    36        A    48                          
REMARK   3    ORIGIN FOR THE GROUP (A):  38.2840  48.5350  24.4410              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1362 T22:  -0.0489                                     
REMARK   3      T33:   0.1377 T12:   0.0551                                     
REMARK   3      T13:  -0.1063 T23:   0.0580                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  13.1707 L22:  21.9022                                     
REMARK   3      L33:   2.6473 L12:  -3.8796                                     
REMARK   3      L13:  -1.0142 L23:  -1.8358                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0398 S12:  -0.4707 S13:   1.3875                       
REMARK   3      S21:   0.7525 S22:  -0.3160 S23:  -0.3388                       
REMARK   3      S31:  -0.0880 S32:   0.6447 S33:   0.2762                       
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    49        A    59                          
REMARK   3    ORIGIN FOR THE GROUP (A):  28.9480  26.6360  24.9470              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0608 T22:  -0.2450                                     
REMARK   3      T33:  -0.0596 T12:   0.2317                                     
REMARK   3      T13:  -0.0485 T23:  -0.0311                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  11.2853 L22:   4.7635                                     
REMARK   3      L33:   7.6793 L12:  -0.2118                                     
REMARK   3      L13:  -0.8054 L23:  -2.3223                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0019 S12:   0.2704 S13:  -0.8851                       
REMARK   3      S21:  -0.2148 S22:   0.0006 S23:  -0.1484                       
REMARK   3      S31:   0.6415 S32:   0.0385 S33:   0.0014                       
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    60        A    69                          
REMARK   3    ORIGIN FOR THE GROUP (A):  13.8370  29.3230  27.6700              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0148 T22:  -0.2672                                     
REMARK   3      T33:  -0.0356 T12:   0.1514                                     
REMARK   3      T13:  -0.0022 T23:   0.0858                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  30.9602 L22:  10.8762                                     
REMARK   3      L33:   4.8391 L12: -14.3477                                     
REMARK   3      L13:  -3.6271 L23:   6.0006                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1516 S12:  -0.2295 S13:  -0.8269                       
REMARK   3      S21:   0.1488 S22:  -0.0145 S23:   0.7155                       
REMARK   3      S31:   0.3648 S32:  -0.4644 S33:  -0.1372                       
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    70        A    85                          
REMARK   3    ORIGIN FOR THE GROUP (A):  19.7620  34.6860  21.6180              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0585 T22:  -0.2245                                     
REMARK   3      T33:  -0.1578 T12:   0.1642                                     
REMARK   3      T13:   0.0350 T23:   0.0106                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.5695 L22:   1.4835                                     
REMARK   3      L33:   1.2923 L12:  -0.5421                                     
REMARK   3      L13:   2.0964 L23:  -0.0939                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3463 S12:  -0.3494 S13:  -0.4706                       
REMARK   3      S21:   0.0814 S22:  -0.1064 S23:  -0.0632                       
REMARK   3      S31:  -0.1220 S32:   0.1608 S33:  -0.2399                       
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    86        A   111                          
REMARK   3    ORIGIN FOR THE GROUP (A):  16.0130  41.6570  22.4660              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0266 T22:  -0.2803                                     
REMARK   3      T33:  -0.1425 T12:   0.1390                                     
REMARK   3      T13:  -0.0598 T23:   0.0089                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.1924 L22:   2.5997                                     
REMARK   3      L33:   2.5830 L12:   1.5958                                     
REMARK   3      L13:  -0.0127 L23:  -0.6625                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0491 S12:  -0.3008 S13:   0.3478                       
REMARK   3      S21:  -0.0134 S22:  -0.0013 S23:   0.2015                       
REMARK   3      S31:  -0.2326 S32:  -0.1042 S33:  -0.0478                       
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   112        A   124                          
REMARK   3    ORIGIN FOR THE GROUP (A):  27.3120  34.6580  29.9610              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0034 T22:  -0.1350                                     
REMARK   3      T33:  -0.0565 T12:   0.2349                                     
REMARK   3      T13:  -0.0723 T23:   0.0670                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  12.1081 L22:   3.0741                                     
REMARK   3      L33:   0.7594 L12:   0.7461                                     
REMARK   3      L13:   2.4642 L23:  -0.7318                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2093 S12:  -0.0892 S13:   0.4454                       
REMARK   3      S21:   0.0241 S22:   0.1640 S23:  -0.0720                       
REMARK   3      S31:  -0.4546 S32:   0.3392 S33:   0.0453                       
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   125        A   136                          
REMARK   3    ORIGIN FOR THE GROUP (A):  41.4760  41.7950  29.7230              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0707 T22:   0.1710                                     
REMARK   3      T33:   0.1037 T12:   0.0344                                     
REMARK   3      T13:  -0.0782 T23:  -0.0210                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  21.5802 L22:  21.6954                                     
REMARK   3      L33:  16.6375 L12:  11.1721                                     
REMARK   3      L13: -11.8088 L23: -15.3477                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.9618 S12:  -1.2115 S13:   1.3269                       
REMARK   3      S21:   1.2056 S22:  -0.8071 S23:  -0.6422                       
REMARK   3      S31:  -1.8022 S32:   0.5814 S33:  -0.1547                       
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 :   B     1        B     8                          
REMARK   3    ORIGIN FOR THE GROUP (A):  39.0080  21.7430  30.9750              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1608 T22:  -0.0347                                     
REMARK   3      T33:  -0.2726 T12:   0.1811                                     
REMARK   3      T13:   0.1155 T23:   0.1033                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  17.0605 L22:  22.9478                                     
REMARK   3      L33:   6.6669 L12:   2.6424                                     
REMARK   3      L13:   0.3899 L23:  -2.3850                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0510 S12:   0.2017 S13:  -0.3471                       
REMARK   3      S21:   0.0493 S22:  -0.2684 S23:  -0.1401                       
REMARK   3      S31:   0.1809 S32:   0.0983 S33:   0.2174                       
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 :   B     9        B    22                          
REMARK   3    ORIGIN FOR THE GROUP (A):  44.0180  20.0640  31.4120              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.2246 T22:   0.1453                                     
REMARK   3      T33:  -0.0568 T12:   0.3386                                     
REMARK   3      T13:   0.1417 T23:   0.0946                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.6361 L22:  13.9137                                     
REMARK   3      L33:   5.4255 L12:   3.4859                                     
REMARK   3      L13:   2.1488 L23:   2.3962                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0250 S12:   0.3374 S13:  -0.5531                       
REMARK   3      S21:  -0.1236 S22:  -0.3696 S23:  -1.1258                       
REMARK   3      S31:   0.4095 S32:   1.4168 S33:   0.3947                       
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 :   B    23        B    31                          
REMARK   3    ORIGIN FOR THE GROUP (A):  35.5110  11.3300  42.8030              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0679 T22:  -0.0668                                     
REMARK   3      T33:  -0.1566 T12:   0.3189                                     
REMARK   3      T13:   0.0879 T23:   0.1334                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  15.4296 L22:  10.0546                                     
REMARK   3      L33:   9.0075 L12:   0.0742                                     
REMARK   3      L13:  -4.7437 L23:   7.1048                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1457 S12:   0.4923 S13:  -0.4531                       
REMARK   3      S21:  -0.1363 S22:   0.0927 S23:  -0.0877                       
REMARK   3      S31:   1.5845 S32:   0.9270 S33:   0.0530                       
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 :   B    32        B    36                          
REMARK   3    ORIGIN FOR THE GROUP (A):  41.0010  18.8020  43.3330              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1268 T22:   0.1062                                     
REMARK   3      T33:  -0.0338 T12:   0.3309                                     
REMARK   3      T13:   0.1095 T23:   0.1856                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  11.6218 L22:  31.1802                                     
REMARK   3      L33:   6.8941 L12:   8.8022                                     
REMARK   3      L13:  -5.2553 L23:   3.9415                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.6341 S12:   0.5472 S13:   0.2522                       
REMARK   3      S21:  -0.3446 S22:  -0.4543 S23:   1.0136                       
REMARK   3      S31:   0.2356 S32:   0.0834 S33:  -0.1798                       
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 :   B    37        B    43                          
REMARK   3    ORIGIN FOR THE GROUP (A):  46.8320  21.7750  41.2120              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.3552 T22:   0.3217                                     
REMARK   3      T33:   0.1304 T12:   0.1477                                     
REMARK   3      T13:   0.0623 T23:   0.0707                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  11.1111 L22:   5.6152                                     
REMARK   3      L33:  19.4587 L12:  -3.6877                                     
REMARK   3      L13:   7.6201 L23:  -9.2513                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2261 S12:  -0.8386 S13:  -1.0163                       
REMARK   3      S21:   0.3761 S22:  -0.5055 S23:   1.0826                       
REMARK   3      S31:  -0.1271 S32:   1.3072 S33:   0.7316                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 15                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B    44        B    52                          
REMARK   3    ORIGIN FOR THE GROUP (A):  34.4140  24.7670  38.5590              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1391 T22:  -0.0730                                     
REMARK   3      T33:  -0.1891 T12:   0.2585                                     
REMARK   3      T13:   0.0814 T23:   0.0528                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  14.7897 L22:  25.5743                                     
REMARK   3      L33:  10.9628 L12:  14.7001                                     
REMARK   3      L13:   4.4536 L23:   3.3799                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0360 S12:  -0.8475 S13:   1.0888                       
REMARK   3      S21:   0.3955 S22:  -0.8087 S23:   0.8815                       
REMARK   3      S31:  -0.5265 S32:   0.1300 S33:   0.8448                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 16                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B    53        B    57                          
REMARK   3    ORIGIN FOR THE GROUP (A):  25.8390  20.6940  35.9920              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.3240 T22:  -0.0774                                     
REMARK   3      T33:   0.2253 T12:   0.2424                                     
REMARK   3      T13:   0.0362 T23:   0.0457                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1269 L22:  10.4232                                     
REMARK   3      L33:  37.7882 L12:  -0.3511                                     
REMARK   3      L13:  -0.4469 L23: -17.2639                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.4860 S12:  -0.2430 S13:   0.0191                       
REMARK   3      S21:  -0.2009 S22:   0.0588 S23:   1.3572                       
REMARK   3      S31:   1.2425 S32:  -0.9562 S33:   0.4272                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 17                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B    58        B    64                          
REMARK   3    ORIGIN FOR THE GROUP (A):  29.8700  12.5470  41.0830              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1772 T22:  -0.2739                                     
REMARK   3      T33:   0.0066 T12:   0.1816                                     
REMARK   3      T13:   0.0235 T23:   0.1097                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.0517 L22:  32.3642                                     
REMARK   3      L33:  25.0073 L12:  -1.9027                                     
REMARK   3      L13:  -4.6584 L23:  12.3592                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.5706 S12:  -0.1978 S13:  -0.3515                       
REMARK   3      S21:   0.3550 S22:   0.2017 S23:   0.8859                       
REMARK   3      S31:   1.4885 S32:   0.0397 S33:   0.3689                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 18                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B    65        B    77                          
REMARK   3    ORIGIN FOR THE GROUP (A):  32.8160  24.1800  32.4130              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1275 T22:  -0.1399                                     
REMARK   3      T33:  -0.2078 T12:   0.1901                                     
REMARK   3      T13:   0.0719 T23:   0.0414                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.0763 L22:  30.7831                                     
REMARK   3      L33:   5.2364 L12:  -0.5861                                     
REMARK   3      L13:  -0.2463 L23:  -6.8133                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1381 S12:  -0.0254 S13:  -0.0841                       
REMARK   3      S21:  -0.8504 S22:   0.3984 S23:   0.6923                       
REMARK   3      S31:  -0.0374 S32:   0.3991 S33:  -0.2602                       
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 :   D     1        D     7                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -6.5980  70.5700   6.6970              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.2206 T22:  -0.2790                                     
REMARK   3      T33:  -0.1335 T12:   0.0799                                     
REMARK   3      T13:   0.0213 T23:   0.0455                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  16.0178 L22:  31.5489                                     
REMARK   3      L33:   8.8455 L12:   4.7937                                     
REMARK   3      L13:   1.3543 L23:  -2.4798                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2445 S12:  -0.0766 S13:   0.8593                       
REMARK   3      S21:   0.2436 S22:   0.5104 S23:   0.1306                       
REMARK   3      S31:  -0.4287 S32:  -0.4095 S33:  -0.2659                       
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 :   D     8        D    12                          
REMARK   3    ORIGIN FOR THE GROUP (A): -12.9830  61.8820   7.4320              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0723 T22:  -0.3119                                     
REMARK   3      T33:   0.3443 T12:   0.0323                                     
REMARK   3      T13:   0.0621 T23:   0.0812                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  15.7936 L22:  13.6300                                     
REMARK   3      L33:  12.8243 L12:  14.2315                                     
REMARK   3      L13:  12.3643 L23:   9.5491                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.5833 S12:   0.1589 S13:  -0.0727                       
REMARK   3      S21:  -0.4098 S22:  -0.8047 S23:   1.0991                       
REMARK   3      S31:   0.7826 S32:  -0.6027 S33:   0.2214                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 21                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 2                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   D    13        D    23                          
REMARK   3    RESIDUE RANGE :   D    24        D    31                          
REMARK   3    ORIGIN FOR THE GROUP (A): -10.6760  78.0990   8.9490              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1987 T22:  -0.2345                                     
REMARK   3      T33:   0.1684 T12:   0.1222                                     
REMARK   3      T13:   0.0403 T23:   0.0540                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0432 L22:   4.4443                                     
REMARK   3      L33:   7.4057 L12:  -0.0467                                     
REMARK   3      L13:   0.4643 L23:   2.7518                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0661 S12:   0.2217 S13:   0.3113                       
REMARK   3      S21:  -0.6439 S22:   0.0611 S23:   0.9122                       
REMARK   3      S31:  -0.6453 S32:  -0.0268 S33:   0.0050                       
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 :   D    32        D    38                          
REMARK   3    ORIGIN FOR THE GROUP (A): -17.0150  75.4430  13.0100              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.2964 T22:   0.0362                                     
REMARK   3      T33:   0.2597 T12:   0.1358                                     
REMARK   3      T13:   0.0985 T23:   0.1133                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  29.4808 L22:  12.4170                                     
REMARK   3      L33:  49.9369 L12:  18.9445                                     
REMARK   3      L13:  31.5860 L23:  18.3192                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.4771 S12:  -0.8974 S13:  -0.7082                       
REMARK   3      S21:   0.4651 S22:   0.4789 S23:   1.2867                       
REMARK   3      S31:  -0.4139 S32:  -1.1415 S33:  -0.0019                       
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 :   D    39        D    52                          
REMARK   3    ORIGIN FOR THE GROUP (A): -12.6550  69.0050  14.0730              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0510 T22:  -0.1703                                     
REMARK   3      T33:   0.0338 T12:   0.0351                                     
REMARK   3      T13:   0.1293 T23:   0.1032                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.5850 L22:   8.8362                                     
REMARK   3      L33:   2.8531 L12:   2.1225                                     
REMARK   3      L13:   2.1424 L23:   0.2476                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0668 S12:  -0.6336 S13:  -0.7491                       
REMARK   3      S21:   0.6416 S22:   0.1563 S23:   0.8666                       
REMARK   3      S31:   0.0552 S32:  -0.7737 S33:  -0.2231                       
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 :   D    53        D    57                          
REMARK   3    ORIGIN FOR THE GROUP (A):   0.6390  72.7770  18.2340              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.2286 T22:  -0.1835                                     
REMARK   3      T33:   0.0609 T12:   0.1697                                     
REMARK   3      T13:  -0.1193 T23:  -0.0471                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.6090 L22:  25.2804                                     
REMARK   3      L33:  17.2364 L12:  -8.0114                                     
REMARK   3      L13:  -0.5347 L23:   5.0546                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.8179 S12:  -1.3958 S13:   1.2166                       
REMARK   3      S21:   0.9808 S22:   1.3577 S23:  -1.2510                       
REMARK   3      S31:   1.5498 S32:   0.9501 S33:  -0.5398                       
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 :   D    58        D    65                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -4.5380  81.8860  16.1160              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.2251 T22:  -0.3336                                     
REMARK   3      T33:   0.0329 T12:   0.2148                                     
REMARK   3      T13:   0.0101 T23:  -0.0088                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  10.5826 L22:  21.4720                                     
REMARK   3      L33:  29.9559 L12:   9.9983                                     
REMARK   3      L13:  -4.9615 L23: -12.9168                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1993 S12:  -0.7588 S13:   0.3108                       
REMARK   3      S21:   0.0554 S22:  -0.0011 S23:  -0.3953                       
REMARK   3      S31:   0.3992 S32:   0.7423 S33:   0.2004                       
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 :   D    66        D    77                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -3.8450  66.1060  13.3590              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1876 T22:  -0.3277                                     
REMARK   3      T33:  -0.1410 T12:   0.0823                                     
REMARK   3      T13:   0.0976 T23:  -0.0043                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.7052 L22:  32.2933                                     
REMARK   3      L33:   7.3771 L12:   4.1331                                     
REMARK   3      L13:   1.3786 L23:  -8.4691                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2702 S12:   0.0367 S13:   0.2494                       
REMARK   3      S21:  -0.3852 S22:   0.8490 S23:   0.3014                       
REMARK   3      S31:   0.7106 S32:  -0.0526 S33:  -0.5789                       
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 :   E     1        E     5                          
REMARK   3    ORIGIN FOR THE GROUP (A):  15.9700  59.9400   9.0120              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1775 T22:  -0.3050                                     
REMARK   3      T33:   0.0903 T12:   0.1082                                     
REMARK   3      T13:  -0.1891 T23:   0.0024                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  24.8851 L22:  20.5128                                     
REMARK   3      L33:  23.2356 L12:  12.7978                                     
REMARK   3      L13: -19.1253 L23:   1.0698                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2687 S12:   1.4295 S13:   1.1948                       
REMARK   3      S21:  -0.9744 S22:   1.0072 S23:  -1.3720                       
REMARK   3      S31:   1.0230 S32:   1.1217 S33:  -0.7385                       
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 :   E     6        E    21                          
REMARK   3    ORIGIN FOR THE GROUP (A):  16.9150  51.5070   7.7810              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0940 T22:  -0.2474                                     
REMARK   3      T33:  -0.0634 T12:   0.1146                                     
REMARK   3      T13:   0.0104 T23:   0.0640                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  19.6726 L22:   5.9744                                     
REMARK   3      L33:   3.1560 L12:  -3.1433                                     
REMARK   3      L13:   6.9006 L23:   0.9036                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.7787 S12:   1.1235 S13:  -0.7569                       
REMARK   3      S21:  -0.0996 S22:  -0.4626 S23:  -0.3452                       
REMARK   3      S31:   0.3602 S32:   0.8918 S33:  -0.3161                       
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 :   E    22        E    35                          
REMARK   3    ORIGIN FOR THE GROUP (A):  19.4520  49.3930  17.7380              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0761 T22:  -0.2926                                     
REMARK   3      T33:  -0.1541 T12:   0.1508                                     
REMARK   3      T13:  -0.1017 T23:   0.0332                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7124 L22:   4.3076                                     
REMARK   3      L33:   0.6288 L12:  -1.7042                                     
REMARK   3      L13:   0.1772 L23:  -0.7912                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0387 S12:  -0.0152 S13:   0.2648                       
REMARK   3      S21:  -0.2200 S22:  -0.0734 S23:  -0.5313                       
REMARK   3      S31:  -0.0463 S32:   0.2107 S33:   0.1120                       
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 :   E    36        E    59                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -1.7600  51.6250  10.2590              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1192 T22:  -0.2996                                     
REMARK   3      T33:  -0.1084 T12:   0.0646                                     
REMARK   3      T13:   0.1500 T23:   0.0707                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.9568 L22:  15.9955                                     
REMARK   3      L33:   1.8924 L12:   6.8678                                     
REMARK   3      L13:   1.2905 L23:   2.6507                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1798 S12:   0.0406 S13:  -0.4707                       
REMARK   3      S21:   0.2499 S22:   0.1319 S23:  -0.1876                       
REMARK   3      S31:   0.5898 S32:  -0.1941 S33:   0.0480                       
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 :   E    60        E    69                          
REMARK   3    ORIGIN FOR THE GROUP (A):  14.1380  63.3800  21.5000              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1285 T22:  -0.3042                                     
REMARK   3      T33:   0.0760 T12:   0.1067                                     
REMARK   3      T13:  -0.1429 T23:  -0.0271                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  23.0443 L22:   4.3960                                     
REMARK   3      L33:  11.7661 L12:  -2.5282                                     
REMARK   3      L13:   8.4219 L23:  -6.9059                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.7583 S12:  -0.3945 S13:   1.8798                       
REMARK   3      S21:   0.9625 S22:  -0.3890 S23:  -0.4473                       
REMARK   3      S31:  -1.0661 S32:   0.4196 S33:   1.1472                       
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 :   E    70        E    87                          
REMARK   3    ORIGIN FOR THE GROUP (A):  10.8300  54.1220  14.0230              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1127 T22:  -0.3364                                     
REMARK   3      T33:  -0.1257 T12:   0.0961                                     
REMARK   3      T13:  -0.0410 T23:   0.0060                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.8936 L22:   1.5243                                     
REMARK   3      L33:   2.6313 L12:   0.0929                                     
REMARK   3      L13:   2.5593 L23:   0.8871                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1120 S12:   0.0421 S13:   0.3831                       
REMARK   3      S21:   0.1531 S22:  -0.2416 S23:  -0.0464                       
REMARK   3      S31:   0.4736 S32:   0.2450 S33:   0.1297                       
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 :   E    88        E   112                          
REMARK   3    ORIGIN FOR THE GROUP (A):  15.0370  50.6190  21.6950              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0266 T22:  -0.3037                                     
REMARK   3      T33:  -0.1659 T12:   0.1202                                     
REMARK   3      T13:  -0.0692 T23:   0.0266                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.7410 L22:   3.2320                                     
REMARK   3      L33:   4.0422 L12:   0.2970                                     
REMARK   3      L13:   1.9694 L23:   1.4144                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1025 S12:  -0.5109 S13:   0.0085                       
REMARK   3      S21:   0.1839 S22:   0.2026 S23:  -0.2486                       
REMARK   3      S31:  -0.0301 S32:   0.0854 S33:  -0.1000                       
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 :   E   113        E   130                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -3.5030  53.7100  13.7020              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0997 T22:  -0.2308                                     
REMARK   3      T33:  -0.0142 T12:   0.1157                                     
REMARK   3      T13:   0.0571 T23:   0.0898                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  13.2833 L22:   6.7898                                     
REMARK   3      L33:  10.6807 L12:   6.0180                                     
REMARK   3      L13:   8.5950 L23:   7.5681                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1745 S12:  -0.9786 S13:  -0.5614                       
REMARK   3      S21:   0.3185 S22:  -0.0420 S23:   0.2399                       
REMARK   3      S31:   0.7440 S32:  -1.1022 S33:   0.2165                       
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 :   E   131        E   136                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -8.8950  53.7150  13.9240              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0455 T22:  -0.1828                                     
REMARK   3      T33:   0.1894 T12:   0.0099                                     
REMARK   3      T13:   0.1851 T23:   0.0527                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  32.0450 L22:  24.2469                                     
REMARK   3      L33:  35.2267 L12:   9.8542                                     
REMARK   3      L13:  18.1601 L23:  16.6545                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.4874 S12:  -1.1418 S13:  -1.3478                       
REMARK   3      S21:   0.8872 S22:   0.5281 S23:  -0.9835                       
REMARK   3      S31:   1.3052 S32:  -0.3802 S33:  -1.0155                       
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 :   H     1        H    23                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -1.7820  10.6170  71.1640              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0463 T22:   0.2302                                     
REMARK   3      T33:  -0.0289 T12:   0.1972                                     
REMARK   3      T13:   0.0965 T23:   0.1731                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.6584 L22:  13.1853                                     
REMARK   3      L33:   3.1982 L12:  -2.0780                                     
REMARK   3      L13:  -1.1936 L23:   3.1199                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2455 S12:  -0.7889 S13:  -0.2903                       
REMARK   3      S21:   1.4101 S22:   0.4581 S23:  -0.0722                       
REMARK   3      S31:   0.5792 S32:   0.0726 S33:  -0.2126                       
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 :   H    24        H    40                          
REMARK   3    ORIGIN FOR THE GROUP (A): -11.1430   8.5330  60.8080              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.2450 T22:  -0.0674                                     
REMARK   3      T33:   0.0214 T12:   0.2439                                     
REMARK   3      T13:   0.1078 T23:   0.1926                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.5153 L22:  13.1265                                     
REMARK   3      L33:   4.6232 L12:   1.5923                                     
REMARK   3      L13:   0.6053 L23:   4.8830                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0745 S12:  -0.2792 S13:  -0.4477                       
REMARK   3      S21:  -0.2671 S22:  -0.0463 S23:   0.6182                       
REMARK   3      S31:   0.1674 S32:  -0.1711 S33:  -0.0282                       
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 :   H    41        H    48                          
REMARK   3    ORIGIN FOR THE GROUP (A): -10.3620  -9.2940  55.4050              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3412 T22:   0.0875                                     
REMARK   3      T33:   0.6775 T12:   0.3062                                     
REMARK   3      T13:  -0.1202 T23:   0.1743                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  30.2922 L22:   8.8660                                     
REMARK   3      L33:   9.9624 L12:  15.7584                                     
REMARK   3      L13:  13.8051 L23:   8.7478                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   2.1671 S12:  -0.7625 S13:  -3.9402                       
REMARK   3      S21:   1.0999 S22:  -0.3495 S23:  -0.2746                       
REMARK   3      S31:   1.0621 S32:  -0.3407 S33:  -1.8176                       
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 :   H    49        H    64                          
REMARK   3    ORIGIN FOR THE GROUP (A):   7.6540   5.4690  59.4530              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1314 T22:   0.0475                                     
REMARK   3      T33:   0.1274 T12:   0.2693                                     
REMARK   3      T13:   0.0771 T23:   0.1026                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7807 L22:  12.9139                                     
REMARK   3      L33:   6.4876 L12:   1.2508                                     
REMARK   3      L13:  -0.5258 L23:   1.7300                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2416 S12:  -0.2026 S13:  -0.2074                       
REMARK   3      S21:  -0.4162 S22:  -0.1726 S23:  -0.8637                       
REMARK   3      S31:   0.5073 S32:  -0.1309 S33:  -0.0690                       
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 :   H    65        H    69                          
REMARK   3    ORIGIN FOR THE GROUP (A):   5.1470  21.2550  57.8100              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0435 T22:   0.1848                                     
REMARK   3      T33:   0.1772 T12:   0.1430                                     
REMARK   3      T13:   0.3266 T23:   0.0434                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  29.2033 L22:   4.4671                                     
REMARK   3      L33:   1.1774 L12: -11.4018                                     
REMARK   3      L13:  -4.2890 L23:   1.7666                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0942 S12:  -0.9430 S13:  -0.0966                       
REMARK   3      S21:   0.7859 S22:   0.8296 S23:  -0.2876                       
REMARK   3      S31:  -1.8330 S32:   0.6302 S33:  -0.7354                       
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 :   H    70        H    85                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -0.7360  11.0640  62.3600              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.2105 T22:  -0.0063                                     
REMARK   3      T33:  -0.0051 T12:   0.2456                                     
REMARK   3      T13:   0.1231 T23:   0.1566                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.9491 L22:   3.0511                                     
REMARK   3      L33:   2.2129 L12:  -2.6738                                     
REMARK   3      L13:   0.6324 L23:  -1.1616                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0627 S12:  -0.4031 S13:  -0.0919                       
REMARK   3      S21:   0.0935 S22:   0.0239 S23:  -0.4118                       
REMARK   3      S31:   0.1202 S32:   0.2469 S33:  -0.0866                       
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 :   H    86        H   100                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -7.5100   9.8860  63.9170              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.2085 T22:   0.0335                                     
REMARK   3      T33:  -0.0212 T12:   0.2168                                     
REMARK   3      T13:   0.1567 T23:   0.2112                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.1978 L22:   7.8756                                     
REMARK   3      L33:   3.2892 L12:   2.4293                                     
REMARK   3      L13:   0.0586 L23:   3.0231                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0971 S12:  -0.4712 S13:  -0.3731                       
REMARK   3      S21:  -0.4715 S22:   0.5380 S23:   0.3030                       
REMARK   3      S31:   0.0428 S32:  -0.0500 S33:  -0.4408                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 43                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   H   101        H   136                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -2.6790   7.5160  53.6370              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0032 T22:  -0.0239                                     
REMARK   3      T33:   0.1470 T12:   0.2066                                     
REMARK   3      T13:   0.1249 T23:   0.1303                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.2569 L22:   6.4442                                     
REMARK   3      L33:   3.6279 L12:  -1.5768                                     
REMARK   3      L13:  -0.3956 L23:   1.3718                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3404 S12:   0.1063 S13:  -0.6396                       
REMARK   3      S21:  -1.4276 S22:  -0.1887 S23:   0.1475                       
REMARK   3      S31:   0.3419 S32:   0.0405 S33:  -0.1517                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 44                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   G     1        G     7                          
REMARK   3    ORIGIN FOR THE GROUP (A):  16.5080  -6.4250  54.9720              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.6105 T22:  -0.2467                                     
REMARK   3      T33:   0.2669 T12:   0.0500                                     
REMARK   3      T13:   0.0331 T23:   0.0765                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  54.7813 L22:  33.7660                                     
REMARK   3      L33:  35.4615 L12: -41.7337                                     
REMARK   3      L13: -11.9355 L23:   1.0421                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   2.0604 S12:   1.4048 S13:  -2.3454                       
REMARK   3      S21:  -1.1745 S22:  -0.4827 S23:  -0.5445                       
REMARK   3      S31:   1.9174 S32:  -0.9825 S33:  -1.5777                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 45                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   G     8        G    18                          
REMARK   3    ORIGIN FOR THE GROUP (A):  12.2490 -12.6890  52.8870              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   1.3400 T22:   0.1461                                     
REMARK   3      T33:   0.5113 T12:  -0.3768                                     
REMARK   3      T13:   0.2851 T23:   0.0738                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  36.6056 L22:   0.3818                                     
REMARK   3      L33:  24.9286 L12:  -1.8064                                     
REMARK   3      L13:  20.5693 L23:  -2.9930                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -2.0680 S12:   0.6097 S13:   0.5861                       
REMARK   3      S21:  -0.1201 S22:  -0.0640 S23:   0.3680                       
REMARK   3      S31:   2.3303 S32:  -0.6457 S33:   2.1320                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 46                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   G    19        G    31                          
REMARK   3    ORIGIN FOR THE GROUP (A):  27.2490  -4.0410  47.7410              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5036 T22:  -0.0575                                     
REMARK   3      T33:   0.6975 T12:   0.2817                                     
REMARK   3      T13:   0.2952 T23:   0.1518                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  10.2935 L22:   1.1459                                     
REMARK   3      L33:   3.6280 L12:   1.9913                                     
REMARK   3      L13:   1.2417 L23:   1.8668                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.6693 S12:   0.1488 S13:  -1.2175                       
REMARK   3      S21:   0.0578 S22:  -0.4978 S23:   0.1932                       
REMARK   3      S31:   1.9889 S32:   0.0104 S33:   1.1672                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 47                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   G    32        G    36                          
REMARK   3    ORIGIN FOR THE GROUP (A):  20.5100  -7.4010  41.9900              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5442 T22:   0.3361                                     
REMARK   3      T33:   0.3408 T12:   0.2251                                     
REMARK   3      T13:   0.5915 T23:  -0.1254                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  21.2545 L22:  43.9451                                     
REMARK   3      L33:  46.3147 L12:   7.8028                                     
REMARK   3      L13:  27.6695 L23: -10.4065                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -2.1731 S12:   2.5817 S13:  -0.8231                       
REMARK   3      S21:  -0.3302 S22:   0.3610 S23:  -1.7079                       
REMARK   3      S31:   2.8436 S32:  -1.2661 S33:   1.8121                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 48                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   G    37        G    44                          
REMARK   3    ORIGIN FOR THE GROUP (A):  16.8410 -13.1490  42.6810              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.8721 T22:   0.1210                                     
REMARK   3      T33:   0.5104 T12:  -0.1522                                     
REMARK   3      T13:  -0.0306 T23:  -0.0884                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  21.2194 L22:  10.0007                                     
REMARK   3      L33:  34.2002 L12:   2.8432                                     
REMARK   3      L13:   3.9921 L23:   4.6778                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.5679 S12:  -0.4607 S13:   0.7122                       
REMARK   3      S21:   1.5340 S22:   0.2017 S23:  -2.2460                       
REMARK   3      S31:   1.1802 S32:  -2.2585 S33:   0.3661                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 49                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   G    45        G    51                          
REMARK   3    ORIGIN FOR THE GROUP (A):  12.5250  -1.5110  46.0160              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0172 T22:   0.3613                                     
REMARK   3      T33:   0.2110 T12:   0.1066                                     
REMARK   3      T13:   0.2846 T23:   0.0962                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.5304 L22:   4.3232                                     
REMARK   3      L33:  49.7487 L12:  -3.7649                                     
REMARK   3      L13:   5.6711 L23:   4.9330                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0912 S12:   2.1971 S13:  -0.0156                       
REMARK   3      S21:  -1.5287 S22:  -0.0019 S23:  -0.7120                       
REMARK   3      S31:  -0.4465 S32:  -1.6740 S33:  -0.0894                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 50                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   G    52        G    57                          
REMARK   3    ORIGIN FOR THE GROUP (A):  16.9490   6.4820  51.7010              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0128 T22:   0.0202                                     
REMARK   3      T33:   0.3551 T12:   0.0743                                     
REMARK   3      T13:   0.2314 T23:  -0.0099                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  21.3675 L22:  17.4198                                     
REMARK   3      L33:  63.0053 L12: -16.9233                                     
REMARK   3      L13:  27.5850 L23: -11.3585                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0965 S12:   0.2071 S13:   0.2391                       
REMARK   3      S21:  -0.6466 S22:   0.9576 S23:  -1.7490                       
REMARK   3      S31:   0.3573 S32:   0.4017 S33:  -0.8611                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 51                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   G    58        G    77                          
REMARK   3    ORIGIN FOR THE GROUP (A):  17.6660   1.0030  50.5390              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1391 T22:   0.0666                                     
REMARK   3      T33:   0.3847 T12:   0.2650                                     
REMARK   3      T13:   0.2178 T23:   0.0505                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.4754 L22:   7.0608                                     
REMARK   3      L33:   5.7032 L12:   6.4880                                     
REMARK   3      L13:  -3.8649 L23:  -2.4931                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1642 S12:   0.1309 S13:   0.9990                       
REMARK   3      S21:  -0.7693 S22:   0.2511 S23:  -0.1787                       
REMARK   3      S31:  -0.0337 S32:  -0.4259 S33:  -0.0869                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 52                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   K     1        K     5                          
REMARK   3    ORIGIN FOR THE GROUP (A): -27.9750  12.9260  70.1970              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1613 T22:  -0.0014                                     
REMARK   3      T33:   0.0910 T12:   0.1981                                     
REMARK   3      T13:   0.1676 T23:   0.1468                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  17.0762 L22:  47.5467                                     
REMARK   3      L33:  35.4492 L12:  15.2769                                     
REMARK   3      L13:   1.5068 L23:  -2.7555                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1013 S12:  -1.6776 S13:  -1.1494                       
REMARK   3      S21:   2.5936 S22:  -0.1231 S23:  -0.3575                       
REMARK   3      S31:   0.4772 S32:  -0.1752 S33:   0.0219                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 53                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   K     6        K    23                          
REMARK   3    ORIGIN FOR THE GROUP (A): -20.0280  10.3380  71.5900              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0878 T22:   0.1946                                     
REMARK   3      T33:   0.0537 T12:   0.1419                                     
REMARK   3      T13:   0.1486 T23:   0.2743                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.5803 L22:  11.6738                                     
REMARK   3      L33:   6.0689 L12:  -1.9318                                     
REMARK   3      L13:  -0.4739 L23:   5.1684                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2354 S12:  -1.0799 S13:  -0.6360                       
REMARK   3      S21:   0.6860 S22:   0.5236 S23:   0.2773                       
REMARK   3      S31:   0.3928 S32:   0.1380 S33:  -0.2882                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 54                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   K    24        K    48                          
REMARK   3    ORIGIN FOR THE GROUP (A): -12.5570  25.3670  69.7960              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.2518 T22:   0.1373                                     
REMARK   3      T33:  -0.1074 T12:   0.1922                                     
REMARK   3      T13:   0.2366 T23:   0.1000                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.6602 L22:  12.0546                                     
REMARK   3      L33:   4.9918 L12:   1.6536                                     
REMARK   3      L13:   0.5250 L23:   5.3732                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2102 S12:  -0.4786 S13:   0.2638                       
REMARK   3      S21:   0.1008 S22:   0.0741 S23:  -0.4395                       
REMARK   3      S31:  -0.2006 S32:   0.3156 S33:  -0.2843                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 55                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   K    49        K    68                          
REMARK   3    ORIGIN FOR THE GROUP (A): -30.6180  21.5180  65.5190              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1057 T22:   0.0117                                     
REMARK   3      T33:  -0.0265 T12:   0.2209                                     
REMARK   3      T13:   0.2500 T23:   0.1415                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.7172 L22:   1.8803                                     
REMARK   3      L33:  10.5910 L12:  -2.5578                                     
REMARK   3      L13:  -3.4819 L23:   3.3349                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2365 S12:  -0.2552 S13:  -0.2690                       
REMARK   3      S21:   0.1410 S22:  -0.4086 S23:   0.5816                       
REMARK   3      S31:  -0.0403 S32:  -0.2206 S33:   0.6452                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 56                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   K    69        K    85                          
REMARK   3    ORIGIN FOR THE GROUP (A): -23.2800  17.2920  64.4440              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1564 T22:   0.0486                                     
REMARK   3      T33:  -0.1011 T12:   0.2080                                     
REMARK   3      T13:   0.1766 T23:   0.1764                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.1711 L22:   0.9290                                     
REMARK   3      L33:   2.3840 L12:  -0.6597                                     
REMARK   3      L13:  -1.6672 L23:   1.0151                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1916 S12:  -0.3694 S13:  -0.1207                       
REMARK   3      S21:  -0.1280 S22:  -0.2497 S23:   0.0646                       
REMARK   3      S31:  -0.1339 S32:  -0.3669 S33:   0.0582                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 57                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   K    86        K   110                          
REMARK   3    ORIGIN FOR THE GROUP (A): -15.8370  16.3430  61.4620              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.2288 T22:  -0.0281                                     
REMARK   3      T33:  -0.0885 T12:   0.2725                                     
REMARK   3      T13:   0.2070 T23:   0.1364                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.1664 L22:   3.4770                                     
REMARK   3      L33:   5.0185 L12:   1.0801                                     
REMARK   3      L13:   0.7698 L23:   2.6385                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1249 S12:  -0.1460 S13:  -0.0791                       
REMARK   3      S21:  -0.1365 S22:   0.1631 S23:  -0.1515                       
REMARK   3      S31:   0.2210 S32:   0.2797 S33:  -0.2880                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 58                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   K   111        K   123                          
REMARK   3    ORIGIN FOR THE GROUP (A): -24.8670  27.5830  63.7680              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1714 T22:   0.0419                                     
REMARK   3      T33:  -0.0534 T12:   0.2528                                     
REMARK   3      T13:   0.2424 T23:   0.1268                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.5955 L22:  13.2058                                     
REMARK   3      L33:  15.7037 L12:  -4.5641                                     
REMARK   3      L13:  -4.1228 L23:  12.6639                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3710 S12:  -0.3177 S13:   0.0576                       
REMARK   3      S21:  -0.4580 S22:  -0.0276 S23:  -0.0672                       
REMARK   3      S31:  -0.5057 S32:   0.6937 S33:  -0.3434                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 59                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   K   124        K   136                          
REMARK   3    ORIGIN FOR THE GROUP (A): -18.3890  39.7000  74.0210              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0053 T22:   0.3522                                     
REMARK   3      T33:   0.1690 T12:   0.1690                                     
REMARK   3      T13:   0.4352 T23:   0.0589                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.6784 L22:   9.3427                                     
REMARK   3      L33:  14.0234 L12:   7.2374                                     
REMARK   3      L13:   6.5184 L23:   2.8939                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.4126 S12:   0.2982 S13:   0.4960                       
REMARK   3      S21:  -0.4472 S22:  -0.0374 S23:  -0.3522                       
REMARK   3      S31:  -0.5956 S32:   1.2504 S33:   0.4500                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 60                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   J     1        J     8                          
REMARK   3    ORIGIN FOR THE GROUP (A): -38.1790  35.2270  74.1980              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0482 T22:   0.1414                                     
REMARK   3      T33:  -0.0979 T12:   0.2369                                     
REMARK   3      T13:   0.2427 T23:   0.0516                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  36.5288 L22:  18.5516                                     
REMARK   3      L33:  16.2822 L12:  11.0007                                     
REMARK   3      L13:  -4.8908 L23:   8.7629                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3828 S12:  -1.1254 S13:   1.0411                       
REMARK   3      S21:   0.0725 S22:  -0.1088 S23:   0.4295                       
REMARK   3      S31:   0.6891 S32:   0.1089 S33:  -0.2740                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 61                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   J     9        J    22                          
REMARK   3    ORIGIN FOR THE GROUP (A): -39.9610  38.8000  77.6770              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0751 T22:   0.2548                                     
REMARK   3      T33:   0.1792 T12:   0.1475                                     
REMARK   3      T13:   0.3274 T23:  -0.1813                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  24.4052 L22:   9.6312                                     
REMARK   3      L33:  11.3922 L12:  13.4430                                     
REMARK   3      L13:  -1.0496 L23:   0.4200                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.7387 S12:  -1.4101 S13:   2.0426                       
REMARK   3      S21:   0.1226 S22:  -0.9320 S23:   0.4850                       
REMARK   3      S31:  -0.2117 S32:  -0.5010 S33:   0.1933                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 62                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   J    23        J    30                          
REMARK   3    ORIGIN FOR THE GROUP (A): -51.6270  38.8440  64.4850              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0421 T22:   0.2159                                     
REMARK   3      T33:   0.2237 T12:   0.2395                                     
REMARK   3      T13:   0.3461 T23:   0.2266                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  43.9104 L22:  17.9393                                     
REMARK   3      L33:   1.2615 L12:   8.0057                                     
REMARK   3      L13:  -6.0567 L23:  -2.3189                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   1.5544 S12:   0.4052 S13:   2.2854                       
REMARK   3      S21:  -0.0171 S22:  -0.6938 S23:   0.0505                       
REMARK   3      S31:  -0.5809 S32:  -0.1703 S33:  -0.8606                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 63                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   J    31        J    36                          
REMARK   3    ORIGIN FOR THE GROUP (A): -44.3090  43.4970  66.9260              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0817 T22:   0.0923                                     
REMARK   3      T33:   1.0036 T12:   0.1883                                     
REMARK   3      T13:   0.3863 T23:   0.2214                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  29.7604 L22:  26.9958                                     
REMARK   3      L33:  54.1492 L12:  10.6980                                     
REMARK   3      L13:  -3.8436 L23:  14.4129                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.5680 S12:  -0.0301 S13:   2.4357                       
REMARK   3      S21:   0.8574 S22:  -1.1080 S23:  -1.0743                       
REMARK   3      S31:  -0.4864 S32:   1.3658 S33:   0.5399                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 64                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   J    37        J    52                          
REMARK   3    ORIGIN FOR THE GROUP (A): -38.7530  42.4070  68.5070              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0840 T22:   0.1185                                     
REMARK   3      T33:   0.4478 T12:   0.1653                                     
REMARK   3      T13:   0.4073 T23:   0.1046                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  11.6989 L22:  14.6706                                     
REMARK   3      L33:   7.9729 L12:   2.6981                                     
REMARK   3      L13:   0.2040 L23:   4.9802                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.4709 S12:   0.1963 S13:   2.5619                       
REMARK   3      S21:  -0.7644 S22:  -0.1450 S23:   0.3212                       
REMARK   3      S31:  -0.8145 S32:   0.0937 S33:  -0.3258                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 65                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   J    53        J    57                          
REMARK   3    ORIGIN FOR THE GROUP (A): -40.2540  28.6280  61.6390              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1864 T22:   0.1540                                     
REMARK   3      T33:   0.0629 T12:   0.3574                                     
REMARK   3      T13:   0.4116 T23:  -0.0445                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  37.7159 L22:  71.2700                                     
REMARK   3      L33:  65.5383 L12:   3.6088                                     
REMARK   3      L13:  12.3121 L23: -58.6844                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.6655 S12:   1.9239 S13:  -0.8890                       
REMARK   3      S21:  -0.7627 S22:   1.3633 S23:   1.4414                       
REMARK   3      S31:  -1.5017 S32:  -1.0256 S33:  -2.0287                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 66                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   J    58        J    65                          
REMARK   3    ORIGIN FOR THE GROUP (A): -50.0260  32.8740  63.3670              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0596 T22:   0.1266                                     
REMARK   3      T33:   0.1522 T12:   0.2230                                     
REMARK   3      T13:   0.1822 T23:   0.0694                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  24.7981 L22:  36.7764                                     
REMARK   3      L33:  52.0841 L12:  19.9054                                     
REMARK   3      L13: -24.4408 L23: -33.4949                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0740 S12:   1.1940 S13:   1.0059                       
REMARK   3      S21:  -2.3229 S22:   0.4702 S23:   0.9446                       
REMARK   3      S31:   2.5230 S32:  -0.5044 S33:  -0.3962                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 67                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   J    66        J    77                          
REMARK   3    ORIGIN FOR THE GROUP (A): -34.2390  32.5950  68.0720              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0891 T22:   0.0368                                     
REMARK   3      T33:  -0.1346 T12:   0.1929                                     
REMARK   3      T13:   0.2422 T23:   0.0367                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  43.5431 L22:   2.1102                                     
REMARK   3      L33:   6.0629 L12:   2.6067                                     
REMARK   3      L13:  -9.6904 L23:  -0.3925                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.5585 S12:   0.6424 S13:   0.0189                       
REMARK   3      S21:  -0.3850 S22:  -0.1667 S23:   0.1592                       
REMARK   3      S31:  -0.1264 S32:  -0.1966 S33:  -0.3917                       
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   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS                                                           
REMARK   4                                                                      
REMARK   4 2QIE COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-JUL-07.                  
REMARK 100 THE DEPOSITION ID IS D_1000043637.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 24-FEB-05                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 8.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : NSLS                               
REMARK 200  BEAMLINE                       : X25                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.1                                
REMARK 200  MONOCHROMATOR                  : CHANNEL-CUT SI(111)                
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO, HKL-2000                    
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 38004                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.500                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.9                               
REMARK 200  DATA REDUNDANCY                : 5.300                              
REMARK 200  R MERGE                    (I) : 0.07100                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 13.9000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.50                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.56                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 83.1                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.60                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.63100                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: PDB ENTRY 2Q5W                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 52.67                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.60                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 18% PEG 8000, 0.1%                       
REMARK 280  POLYVINYLPYRROLLIDONE K15, 0.1 M TRIS-HCL, PH 8.0, VAPOR            
REMARK 280  DIFFUSION, HANGING DROP, TEMPERATURE 277K                           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 2 2 21                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -X,Y,-Z+1/2                                             
REMARK 290       4555   X,-Y,-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        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000      165.90850            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000      165.90850            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
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: TETRAMERIC                        
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC                 
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 8190 ANGSTROM**2                          
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, E, D                            
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC                        
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC                 
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 8190 ANGSTROM**2                          
REMARK 350 APPLY THE FOLLOWING TO CHAINS: H, G, K, J                            
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     GLN A   137                                                      
REMARK 465     LYS A   138                                                      
REMARK 465     GLY A   139                                                      
REMARK 465     ASN A   140                                                      
REMARK 465     TYR A   141                                                      
REMARK 465     GLU A   142                                                      
REMARK 465     GLU A   143                                                      
REMARK 465     ALA A   144                                                      
REMARK 465     LYS A   145                                                      
REMARK 465     ARG A   146                                                      
REMARK 465     GLU A   147                                                      
REMARK 465     GLU A   148                                                      
REMARK 465     TRP H   127                                                      
REMARK 465     GLU H   128                                                      
REMARK 465     ASP H   129                                                      
REMARK 465     GLY H   130                                                      
REMARK 465     SER H   131                                                      
REMARK 465     GLN H   137                                                      
REMARK 465     LYS H   138                                                      
REMARK 465     GLY H   139                                                      
REMARK 465     ASN H   140                                                      
REMARK 465     TYR H   141                                                      
REMARK 465     GLU H   142                                                      
REMARK 465     GLU H   143                                                      
REMARK 465     ALA H   144                                                      
REMARK 465     LYS H   145                                                      
REMARK 465     ARG H   146                                                      
REMARK 465     GLU H   147                                                      
REMARK 465     GLU H   148                                                      
REMARK 465     GLN K   137                                                      
REMARK 465     LYS K   138                                                      
REMARK 465     GLY K   139                                                      
REMARK 465     ASN K   140                                                      
REMARK 465     TYR K   141                                                      
REMARK 465     GLU K   142                                                      
REMARK 465     GLU K   143                                                      
REMARK 465     ALA K   144                                                      
REMARK 465     LYS K   145                                                      
REMARK 465     ARG K   146                                                      
REMARK 465     GLU K   147                                                      
REMARK 465     GLU K   148                                                      
REMARK 465     GLN E   137                                                      
REMARK 465     LYS E   138                                                      
REMARK 465     GLY E   139                                                      
REMARK 465     ASN E   140                                                      
REMARK 465     TYR E   141                                                      
REMARK 465     GLU E   142                                                      
REMARK 465     GLU E   143                                                      
REMARK 465     ALA E   144                                                      
REMARK 465     LYS E   145                                                      
REMARK 465     ARG E   146                                                      
REMARK 465     GLU E   147                                                      
REMARK 465     GLU E   148                                                      
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   OG1  THR A    13     OE2  GLU E    14              2.08            
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    THR E  39   CA  -  C   -  N   ANGL. DEV. =  24.7 DEGREES          
REMARK 500    THR E  39   O   -  C   -  N   ANGL. DEV. = -20.8 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    PRO A 120       83.10    -68.45                                   
REMARK 500    ALA B   7     -125.70     54.87                                   
REMARK 500    SER B  75       53.33   -150.79                                   
REMARK 500    SER H  88       -0.24     74.01                                   
REMARK 500    PRO H 120       79.35    -69.92                                   
REMARK 500    ALA G   7     -143.40     56.70                                   
REMARK 500    ALA G  16      -60.49    -90.95                                   
REMARK 500    SER G  75       45.85   -155.48                                   
REMARK 500    SER K  88       -1.52     71.47                                   
REMARK 500    PRO K 120       75.60    -67.75                                   
REMARK 500    ALA J   7     -125.09     65.15                                   
REMARK 500    SER J  75       47.88   -147.10                                   
REMARK 500    LYS E  40       37.72    -89.19                                   
REMARK 500    PRO E 120       73.63    -67.25                                   
REMARK 500    ALA D   7     -129.84     56.65                                   
REMARK 500    SER D  75       37.39   -140.15                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 THR E   39     LYS E   40                  139.75                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY                                       
REMARK 500                                                                      
REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY                       
REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER                 
REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME;                     
REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;                            
REMARK 500 I=INSERTION CODE).                                                   
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        ANGLE                                           
REMARK 500    THR E  39         21.33                                           
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 8CS A 501                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 8CS E 501                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 8CS H 501                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 8CS K 501                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2Q5W   RELATED DB: PDB                                   
REMARK 900 THE X-RAY CRYSTAL STRUCTURE OF MOLYBDOPTERIN SYNTHASE FROM           
REMARK 900 STAPHYLOCOCCUS AUREUS                                                
REMARK 900 RELATED ID: 1NVI   RELATED DB: PDB                                   
REMARK 900 ORTHORHOMBIC CRYSTAL FORM OF E.COLI MOLYBDOPTERIN SYNTHASE           
REMARK 900 RELATED ID: 1FM0   RELATED DB: PDB                                   
REMARK 900 E.COLI MOLYBDOPTERIN SYNTHASE (MOAD/MOAE)                            
REMARK 900 RELATED ID: 1FMA   RELATED DB: PDB                                   
REMARK 900 E.COLI MOLYBDOPTERIN SYNTHASE (MOAD/MOAE)- COVALENT COMPLEX          
REMARK 900 RELATED ID: 1NVJ   RELATED DB: PDB                                   
REMARK 900 DELETION MUTANT (DELTA 141) OF E.COLI MOLYBDOPTERIN SYNTHASE         
REMARK 900 RELATED ID: 3BII   RELATED DB: PDB                                   
REMARK 900 E. COLI MOLYBDOPTERIN SYNTHASE- ACTIVATED                            
DBREF  2QIE A    1   148  UNP    P65401   MOAE_STAAN       1    148             
DBREF  2QIE B    1    77  UNP    Q7A441   Q7A441_STAAN     1     77             
DBREF  2QIE H    1   148  UNP    P65401   MOAE_STAAN       1    148             
DBREF  2QIE G    1    77  UNP    Q7A441   Q7A441_STAAN     1     77             
DBREF  2QIE K    1   148  UNP    P65401   MOAE_STAAN       1    148             
DBREF  2QIE J    1    77  UNP    Q7A441   Q7A441_STAAN     1     77             
DBREF  2QIE E    1   148  UNP    P65401   MOAE_STAAN       1    148             
DBREF  2QIE D    1    77  UNP    Q7A441   Q7A441_STAAN     1     77             
SEQRES   1 A  148  MET LYS GLN PHE GLU ILE VAL ILE GLU PRO ILE GLN THR          
SEQRES   2 A  148  GLU GLN TYR ARG GLU PHE THR ILE ASN GLU TYR GLN GLY          
SEQRES   3 A  148  ALA VAL VAL VAL PHE THR GLY HIS VAL ARG GLU TRP THR          
SEQRES   4 A  148  LYS GLY VAL LYS THR GLU TYR LEU GLU TYR GLU ALA TYR          
SEQRES   5 A  148  ILE PRO MET ALA GLU LYS LYS LEU ALA GLN ILE GLY ASP          
SEQRES   6 A  148  GLU ILE ASN GLU LYS TRP PRO GLY THR ILE THR SER ILE          
SEQRES   7 A  148  VAL HIS ARG ILE GLY PRO LEU GLN ILE SER ASP ILE ALA          
SEQRES   8 A  148  VAL LEU ILE ALA VAL SER SER PRO HIS ARG LYS ASP ALA          
SEQRES   9 A  148  TYR ARG ALA ASN GLU TYR ALA ILE GLU ARG ILE LYS GLU          
SEQRES  10 A  148  ILE VAL PRO ILE TRP LYS LYS GLU ILE TRP GLU ASP GLY          
SEQRES  11 A  148  SER LYS TRP GLN GLY HIS GLN LYS GLY ASN TYR GLU GLU          
SEQRES  12 A  148  ALA LYS ARG GLU GLU                                          
SEQRES   1 B   77  MET LYS VAL LEU TYR PHE ALA GLU ILE LYS ASP ILE LEU          
SEQRES   2 B   77  GLN LYS ALA GLN GLU ASP ILE VAL LEU GLU GLN ALA LEU          
SEQRES   3 B   77  THR VAL GLN GLN PHE GLU ASP LEU LEU PHE GLU ARG TYR          
SEQRES   4 B   77  PRO GLN ILE ASN ASN LYS LYS PHE GLN VAL ALA VAL ASN          
SEQRES   5 B   77  GLU GLU PHE VAL GLN LYS SER ASP PHE ILE GLN PRO ASN          
SEQRES   6 B   77  ASP THR VAL ALA LEU ILE PRO PRO VAL SER GLY GLY              
SEQRES   1 H  148  MET LYS GLN PHE GLU ILE VAL ILE GLU PRO ILE GLN THR          
SEQRES   2 H  148  GLU GLN TYR ARG GLU PHE THR ILE ASN GLU TYR GLN GLY          
SEQRES   3 H  148  ALA VAL VAL VAL PHE THR GLY HIS VAL ARG GLU TRP THR          
SEQRES   4 H  148  LYS GLY VAL LYS THR GLU TYR LEU GLU TYR GLU ALA TYR          
SEQRES   5 H  148  ILE PRO MET ALA GLU LYS LYS LEU ALA GLN ILE GLY ASP          
SEQRES   6 H  148  GLU ILE ASN GLU LYS TRP PRO GLY THR ILE THR SER ILE          
SEQRES   7 H  148  VAL HIS ARG ILE GLY PRO LEU GLN ILE SER ASP ILE ALA          
SEQRES   8 H  148  VAL LEU ILE ALA VAL SER SER PRO HIS ARG LYS ASP ALA          
SEQRES   9 H  148  TYR ARG ALA ASN GLU TYR ALA ILE GLU ARG ILE LYS GLU          
SEQRES  10 H  148  ILE VAL PRO ILE TRP LYS LYS GLU ILE TRP GLU ASP GLY          
SEQRES  11 H  148  SER LYS TRP GLN GLY HIS GLN LYS GLY ASN TYR GLU GLU          
SEQRES  12 H  148  ALA LYS ARG GLU GLU                                          
SEQRES   1 G   77  MET LYS VAL LEU TYR PHE ALA GLU ILE LYS ASP ILE LEU          
SEQRES   2 G   77  GLN LYS ALA GLN GLU ASP ILE VAL LEU GLU GLN ALA LEU          
SEQRES   3 G   77  THR VAL GLN GLN PHE GLU ASP LEU LEU PHE GLU ARG TYR          
SEQRES   4 G   77  PRO GLN ILE ASN ASN LYS LYS PHE GLN VAL ALA VAL ASN          
SEQRES   5 G   77  GLU GLU PHE VAL GLN LYS SER ASP PHE ILE GLN PRO ASN          
SEQRES   6 G   77  ASP THR VAL ALA LEU ILE PRO PRO VAL SER GLY GLY              
SEQRES   1 K  148  MET LYS GLN PHE GLU ILE VAL ILE GLU PRO ILE GLN THR          
SEQRES   2 K  148  GLU GLN TYR ARG GLU PHE THR ILE ASN GLU TYR GLN GLY          
SEQRES   3 K  148  ALA VAL VAL VAL PHE THR GLY HIS VAL ARG GLU TRP THR          
SEQRES   4 K  148  LYS GLY VAL LYS THR GLU TYR LEU GLU TYR GLU ALA TYR          
SEQRES   5 K  148  ILE PRO MET ALA GLU LYS LYS LEU ALA GLN ILE GLY ASP          
SEQRES   6 K  148  GLU ILE ASN GLU LYS TRP PRO GLY THR ILE THR SER ILE          
SEQRES   7 K  148  VAL HIS ARG ILE GLY PRO LEU GLN ILE SER ASP ILE ALA          
SEQRES   8 K  148  VAL LEU ILE ALA VAL SER SER PRO HIS ARG LYS ASP ALA          
SEQRES   9 K  148  TYR ARG ALA ASN GLU TYR ALA ILE GLU ARG ILE LYS GLU          
SEQRES  10 K  148  ILE VAL PRO ILE TRP LYS LYS GLU ILE TRP GLU ASP GLY          
SEQRES  11 K  148  SER LYS TRP GLN GLY HIS GLN LYS GLY ASN TYR GLU GLU          
SEQRES  12 K  148  ALA LYS ARG GLU GLU                                          
SEQRES   1 J   77  MET LYS VAL LEU TYR PHE ALA GLU ILE LYS ASP ILE LEU          
SEQRES   2 J   77  GLN LYS ALA GLN GLU ASP ILE VAL LEU GLU GLN ALA LEU          
SEQRES   3 J   77  THR VAL GLN GLN PHE GLU ASP LEU LEU PHE GLU ARG TYR          
SEQRES   4 J   77  PRO GLN ILE ASN ASN LYS LYS PHE GLN VAL ALA VAL ASN          
SEQRES   5 J   77  GLU GLU PHE VAL GLN LYS SER ASP PHE ILE GLN PRO ASN          
SEQRES   6 J   77  ASP THR VAL ALA LEU ILE PRO PRO VAL SER GLY GLY              
SEQRES   1 E  148  MET LYS GLN PHE GLU ILE VAL ILE GLU PRO ILE GLN THR          
SEQRES   2 E  148  GLU GLN TYR ARG GLU PHE THR ILE ASN GLU TYR GLN GLY          
SEQRES   3 E  148  ALA VAL VAL VAL PHE THR GLY HIS VAL ARG GLU TRP THR          
SEQRES   4 E  148  LYS GLY VAL LYS THR GLU TYR LEU GLU TYR GLU ALA TYR          
SEQRES   5 E  148  ILE PRO MET ALA GLU LYS LYS LEU ALA GLN ILE GLY ASP          
SEQRES   6 E  148  GLU ILE ASN GLU LYS TRP PRO GLY THR ILE THR SER ILE          
SEQRES   7 E  148  VAL HIS ARG ILE GLY PRO LEU GLN ILE SER ASP ILE ALA          
SEQRES   8 E  148  VAL LEU ILE ALA VAL SER SER PRO HIS ARG LYS ASP ALA          
SEQRES   9 E  148  TYR ARG ALA ASN GLU TYR ALA ILE GLU ARG ILE LYS GLU          
SEQRES  10 E  148  ILE VAL PRO ILE TRP LYS LYS GLU ILE TRP GLU ASP GLY          
SEQRES  11 E  148  SER LYS TRP GLN GLY HIS GLN LYS GLY ASN TYR GLU GLU          
SEQRES  12 E  148  ALA LYS ARG GLU GLU                                          
SEQRES   1 D   77  MET LYS VAL LEU TYR PHE ALA GLU ILE LYS ASP ILE LEU          
SEQRES   2 D   77  GLN LYS ALA GLN GLU ASP ILE VAL LEU GLU GLN ALA LEU          
SEQRES   3 D   77  THR VAL GLN GLN PHE GLU ASP LEU LEU PHE GLU ARG TYR          
SEQRES   4 D   77  PRO GLN ILE ASN ASN LYS LYS PHE GLN VAL ALA VAL ASN          
SEQRES   5 D   77  GLU GLU PHE VAL GLN LYS SER ASP PHE ILE GLN PRO ASN          
SEQRES   6 D   77  ASP THR VAL ALA LEU ILE PRO PRO VAL SER GLY GLY              
HET    8CS  A 501      23                                                       
HET    8CS  H 501      23                                                       
HET    8CS  K 501      23                                                       
HET    8CS  E 501      23                                                       
HETNAM     8CS (2R,4AR,5AR,11AR,12AS)-8-AMINO-2-HYDROXY-4A,5A,9,11,             
HETNAM   2 8CS  11A,12A-HEXAHYDRO[1,3,2]DIOXAPHOSPHININO[4',5':5,               
HETNAM   3 8CS  6]PYRANO[3,2-G]PTERIDINE-10,12(4H,6H)-DIONE 2-OXIDE             
FORMUL   9  8CS    4(C10 H12 N5 O7 P)                                           
FORMUL  13  HOH   *78(H2 O)                                                     
HELIX    1   1 THR A   13  ILE A   21  1                                   9    
HELIX    2   2 TYR A   52  TRP A   71  1                                  20    
HELIX    3   3 HIS A  100  VAL A  119  1                                  20    
HELIX    4   4 PHE B    6  GLN B   14  1                                   9    
HELIX    5   5 VAL B   28  TYR B   39  1                                  12    
HELIX    6   6 PRO B   40  ASN B   43  5                                   4    
HELIX    7   7 THR H   13  ILE H   21  1                                   9    
HELIX    8   8 TYR H   52  TRP H   71  1                                  20    
HELIX    9   9 HIS H  100  VAL H  119  1                                  20    
HELIX   10  10 PHE G    6  GLN G   14  1                                   9    
HELIX   11  11 VAL G   28  TYR G   39  1                                  12    
HELIX   12  12 PRO G   40  ASN G   43  5                                   4    
HELIX   13  13 THR K   13  ILE K   21  1                                   9    
HELIX   14  14 TYR K   52  TRP K   71  1                                  20    
HELIX   15  15 HIS K  100  VAL K  119  1                                  20    
HELIX   16  16 PHE J    6  GLN J   14  1                                   9    
HELIX   17  17 VAL J   28  TYR J   39  1                                  12    
HELIX   18  18 PRO J   40  ASN J   43  5                                   4    
HELIX   19  19 THR E   13  ILE E   21  1                                   9    
HELIX   20  20 TYR E   52  TRP E   71  1                                  20    
HELIX   21  21 HIS E  100  VAL E  119  1                                  20    
HELIX   22  22 PHE D    6  GLN D   14  1                                   9    
HELIX   23  23 VAL D   28  TYR D   39  1                                  12    
HELIX   24  24 PRO D   40  ASN D   43  5                                   4    
SHEET    1   A 8 PHE A   4  VAL A   7  0                                        
SHEET    2   A 8 ILE A  75  ARG A  81  1  O  HIS A  80   N  VAL A   7           
SHEET    3   A 8 ILE A  90  SER A  98 -1  O  ALA A  91   N  ARG A  81           
SHEET    4   A 8 ALA A  27  HIS A  34 -1  N  VAL A  29   O  VAL A  96           
SHEET    5   A 8 ALA E  27  HIS E  34 -1  O  VAL E  30   N  VAL A  30           
SHEET    6   A 8 ILE E  90  SER E  98 -1  O  ALA E  91   N  GLY E  33           
SHEET    7   A 8 ILE E  75  ARG E  81 -1  N  ARG E  81   O  ALA E  91           
SHEET    8   A 8 PHE E   4  VAL E   7  1  N  VAL E   7   O  HIS E  80           
SHEET    1   B 2 TRP A  38  THR A  39  0                                        
SHEET    2   B 2 VAL A  42  LYS A  43 -1  O  VAL A  42   N  THR A  39           
SHEET    1   C 4 GLY A  83  LEU A  85  0                                        
SHEET    2   C 4 TYR A  46  ALA A  51 -1  N  LEU A  47   O  LEU A  85           
SHEET    3   C 4 ILE A 121  ILE A 126 -1  O  TRP A 122   N  GLU A  50           
SHEET    4   C 4 SER A 131  TRP A 133 -1  O  LYS A 132   N  GLU A 125           
SHEET    1   D 5 GLN B  17  ASP B  19  0                                        
SHEET    2   D 5 LYS B   2  LEU B   4 -1  N  VAL B   3   O  GLU B  18           
SHEET    3   D 5 THR B  67  ILE B  71  1  O  VAL B  68   N  LYS B   2           
SHEET    4   D 5 GLN B  48  VAL B  51 -1  N  GLN B  48   O  ILE B  71           
SHEET    5   D 5 GLU B  54  PHE B  55 -1  O  GLU B  54   N  VAL B  51           
SHEET    1   E 2 LEU B  26  THR B  27  0                                        
SHEET    2   E 2 PHE B  61  ILE B  62 -1  O  ILE B  62   N  LEU B  26           
SHEET    1   F 8 PHE H   4  VAL H   7  0                                        
SHEET    2   F 8 ILE H  75  ARG H  81  1  O  ILE H  78   N  GLU H   5           
SHEET    3   F 8 ILE H  90  SER H  98 -1  O  ALA H  91   N  ARG H  81           
SHEET    4   F 8 ALA H  27  HIS H  34 -1  N  PHE H  31   O  ILE H  94           
SHEET    5   F 8 ALA K  27  HIS K  34 -1  O  VAL K  30   N  VAL H  30           
SHEET    6   F 8 ILE K  90  SER K  98 -1  O  ALA K  91   N  GLY K  33           
SHEET    7   F 8 ILE K  75  ARG K  81 -1  N  SER K  77   O  ALA K  95           
SHEET    8   F 8 PHE K   4  VAL K   7  1  N  VAL K   7   O  HIS K  80           
SHEET    1   G 2 TRP H  38  THR H  39  0                                        
SHEET    2   G 2 VAL H  42  LYS H  43 -1  O  VAL H  42   N  THR H  39           
SHEET    1   H 3 GLY H  83  LEU H  85  0                                        
SHEET    2   H 3 LEU H  47  ALA H  51 -1  N  LEU H  47   O  LEU H  85           
SHEET    3   H 3 ILE H 121  GLU H 125 -1  O  TRP H 122   N  GLU H  50           
SHEET    1   I 5 GLN G  17  ASP G  19  0                                        
SHEET    2   I 5 LYS G   2  TYR G   5 -1  N  VAL G   3   O  GLU G  18           
SHEET    3   I 5 THR G  67  ILE G  71  1  O  VAL G  68   N  LEU G   4           
SHEET    4   I 5 GLN G  48  VAL G  51 -1  N  GLN G  48   O  ILE G  71           
SHEET    5   I 5 GLU G  54  PHE G  55 -1  O  GLU G  54   N  VAL G  51           
SHEET    1   J 2 LEU G  26  THR G  27  0                                        
SHEET    2   J 2 PHE G  61  ILE G  62 -1  O  ILE G  62   N  LEU G  26           
SHEET    1   K 2 TRP K  38  THR K  39  0                                        
SHEET    2   K 2 VAL K  42  LYS K  43 -1  O  VAL K  42   N  THR K  39           
SHEET    1   L 4 GLY K  83  LEU K  85  0                                        
SHEET    2   L 4 TYR K  46  ALA K  51 -1  N  LEU K  47   O  LEU K  85           
SHEET    3   L 4 ILE K 121  ILE K 126 -1  O  LYS K 124   N  GLU K  48           
SHEET    4   L 4 SER K 131  TRP K 133 -1  O  LYS K 132   N  GLU K 125           
SHEET    1   M 5 GLN J  17  ASP J  19  0                                        
SHEET    2   M 5 LYS J   2  LEU J   4 -1  N  VAL J   3   O  GLU J  18           
SHEET    3   M 5 THR J  67  ILE J  71  1  O  VAL J  68   N  LEU J   4           
SHEET    4   M 5 GLN J  48  VAL J  51 -1  N  ALA J  50   O  ALA J  69           
SHEET    5   M 5 GLU J  54  PHE J  55 -1  O  GLU J  54   N  VAL J  51           
SHEET    1   N 2 LEU J  26  THR J  27  0                                        
SHEET    2   N 2 PHE J  61  ILE J  62 -1  O  ILE J  62   N  LEU J  26           
SHEET    1   O 4 GLY E  83  LEU E  85  0                                        
SHEET    2   O 4 TYR E  46  ALA E  51 -1  N  LEU E  47   O  LEU E  85           
SHEET    3   O 4 ILE E 121  TRP E 127 -1  O  LYS E 124   N  GLU E  48           
SHEET    4   O 4 GLY E 130  TRP E 133 -1  O  LYS E 132   N  GLU E 125           
SHEET    1   P 5 GLN D  17  ASP D  19  0                                        
SHEET    2   P 5 LYS D   2  TYR D   5 -1  N  VAL D   3   O  GLU D  18           
SHEET    3   P 5 THR D  67  ILE D  71  1  O  VAL D  68   N  LEU D   4           
SHEET    4   P 5 GLN D  48  VAL D  51 -1  N  GLN D  48   O  ILE D  71           
SHEET    5   P 5 GLU D  54  PHE D  55 -1  O  GLU D  54   N  VAL D  51           
SHEET    1   Q 2 LEU D  26  THR D  27  0                                        
SHEET    2   Q 2 PHE D  61  ILE D  62 -1  O  ILE D  62   N  LEU D  26           
SITE     1 AC1 13 HIS A  34  ARG A  36  THR A  44  LYS A 116                    
SITE     2 AC1 13 LYS A 123  GLU A 125  HOH A 507  HOH A 514                    
SITE     3 AC1 13 GLY B  77  GLY E  26  PRO E  99  HIS E 100                    
SITE     4 AC1 13 ARG E 101                                                     
SITE     1 AC2 12 GLY A  26  ALA A  27  HIS A 100  ARG A 101                    
SITE     2 AC2 12 GLY D  77  HIS E  34  VAL E  35  ARG E  36                    
SITE     3 AC2 12 LYS E  40  LEU E  47  LYS E 116  LYS E 123                    
SITE     1 AC3 13 GLY G  77  HIS H  34  ARG H  36  LEU H  47                    
SITE     2 AC3 13 LYS H 116  LYS H 123  GLU H 125  HOH H 509                    
SITE     3 AC3 13 GLY K  26  ALA K  27  PRO K  99  HIS K 100                    
SITE     4 AC3 13 ARG K 101                                                     
SITE     1 AC4 11 GLY H  26  HIS H 100  ARG H 101  GLY J  77                    
SITE     2 AC4 11 HIS K  34  ARG K  36  THR K  44  LYS K 116                    
SITE     3 AC4 11 LYS K 123  GLU K 125  HOH K 502                               
CRYST1   56.639   58.100  331.817  90.00  90.00  90.00 P 2 2 21     16          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.017656  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.017212  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.003014        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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