GenomeNet

Database: PDB
Entry: 4M1U
LinkDB: 4M1U
Original site: 4M1U 
HEADER    HYDROLASE                               04-AUG-13   4M1U              
TITLE     THE CRYSTAL STRUCTURE OF STX2 AND A DISACCHARIDE LIGAND               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SHIGA TOXIN 2 A-SUBUNIT;                                   
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: STX2 SUBUNIT A (UNP ENTRIES 230-319);                      
COMPND   5 SYNONYM: SHIGA TOXIN 2 SUBUNIT A, SHIGA-LIKE TOXIN II A SUBUNIT      
COMPND   6 ENCODED BY BACTERIOPHAGE BP-933W;                                    
COMPND   7 EC: 3.2.2.22;                                                        
COMPND   8 ENGINEERED: YES;                                                     
COMPND   9 MOL_ID: 2;                                                           
COMPND  10 MOLECULE: SHIGA TOXIN 2 B SUBUNIT;                                   
COMPND  11 CHAIN: B, C, D, E, F;                                                
COMPND  12 FRAGMENT: STX2 SUBUNIT B (UNP ENTRIES 20-89);                        
COMPND  13 SYNONYM: SHIGA TOXIN 2 SUBUNIT B, SHIGA TOXIN 2, SUBUNIT B, SHIGA    
COMPND  14 TOXIN 2V SUBUNIT A, SHIGA TOXIN 2V SUBUNIT B, STX2B, STX2B PROTEIN,  
COMPND  15 STX2D B SUBUNIT, VEROCYTOTOXIN 2 SUBUNIT B, VEROCYTOTOXIN 2 VARIANT B
COMPND  16 SUBUNIT;                                                             
COMPND  17 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI O157:H7;                       
SOURCE   3 ORGANISM_TAXID: 83334;                                               
SOURCE   4 GENE: ECS1205, STX 2 A-SUBUNIT, STX2 A-SUBUNIT, STX2A, Z1464;        
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   7 MOL_ID: 2;                                                           
SOURCE   8 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;                               
SOURCE   9 ORGANISM_TAXID: 562;                                                 
SOURCE  10 GENE: STX2B, STX2DB, STX2VB, STXB2, STXII, VTX2B;                    
SOURCE  11 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  12 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    RRNA N-GLYCOSYLASE, HYDROLASE                                         
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.YIN,M.N.G.JAMES,J.M.JACOBSON,P.I.KITOV,D.R.BUNDLE,G.MULVEY,         
AUTHOR   2 G.ARMSTRONG                                                          
REVDAT   4   29-JUL-20 4M1U    1       COMPND REMARK HETNAM HETSYN              
REVDAT   4 2                   1       LINK   SITE   ATOM                       
REVDAT   3   19-FEB-14 4M1U    1       JRNL                                     
REVDAT   2   04-DEC-13 4M1U    1       JRNL                                     
REVDAT   1   20-NOV-13 4M1U    0                                                
JRNL        AUTH   J.M.JACOBSON,J.YIN,P.I.KITOV,G.MULVEY,T.P.GRIENER,M.N.JAMES, 
JRNL        AUTH 2 G.ARMSTRONG,D.R.BUNDLE                                       
JRNL        TITL   THE CRYSTAL STRUCTURE OF SHIGA TOXIN TYPE 2 WITH BOUND       
JRNL        TITL 2 DISACCHARIDE GUIDES THE DESIGN OF A HETEROBIFUNCTIONAL TOXIN 
JRNL        TITL 3 INHIBITOR.                                                   
JRNL        REF    J.BIOL.CHEM.                  V. 289   885 2014              
JRNL        REFN                   ISSN 0021-9258                               
JRNL        PMID   24225957                                                     
JRNL        DOI    10.1074/JBC.M113.518886                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.56 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.5.0055                                      
REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,              
REMARK   3               : NICHOLLS,WINN,LONG,VAGIN                             
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.56                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 40.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 99444                          
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) : 0.171                           
REMARK   3   R VALUE            (WORKING SET) : 0.170                           
REMARK   3   FREE R VALUE                     : 0.192                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 5229                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.56                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.60                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 7149                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 97.45                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3180                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 386                          
REMARK   3   BIN FREE R VALUE                    : 0.3150                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 4961                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 93                                      
REMARK   3   SOLVENT ATOMS            : 732                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 25.06                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.17000                                             
REMARK   3    B22 (A**2) : -0.17000                                             
REMARK   3    B33 (A**2) : 0.26000                                              
REMARK   3    B12 (A**2) : -0.09000                                             
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): 0.075         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.074         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.052         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 3.301         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.972                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.963                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  5163 ; 0.006 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  6999 ; 0.989 ; 1.952       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   624 ; 5.336 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   242 ;32.566 ;24.752       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   861 ;11.644 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    27 ;15.039 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   797 ; 0.069 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  3867 ; 0.004 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
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):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
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):  3127 ; 0.320 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  5068 ; 0.619 ; 2.000       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  2036 ; 0.943 ; 3.000       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  1931 ; 1.512 ; 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  : 35                                         
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A     1        A    12                          
REMARK   3    ORIGIN FOR THE GROUP (A):  17.1708  63.8006 -10.9431              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1002 T22:   0.1190                                     
REMARK   3      T33:   0.1031 T12:  -0.0056                                     
REMARK   3      T13:   0.0145 T23:   0.0084                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.3598 L22:   4.5983                                     
REMARK   3      L33:   3.0824 L12:  -1.5245                                     
REMARK   3      L13:   0.0548 L23:   1.2995                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0578 S12:  -0.0473 S13:   0.2527                       
REMARK   3      S21:   0.1718 S22:   0.0260 S23:  -0.1239                       
REMARK   3      S31:  -0.2083 S32:   0.0188 S33:   0.0319                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    13        A    62                          
REMARK   3    ORIGIN FOR THE GROUP (A):  13.5179  63.7392  -2.2833              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1081 T22:   0.1334                                     
REMARK   3      T33:   0.1330 T12:  -0.0030                                     
REMARK   3      T13:  -0.0013 T23:  -0.0022                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7293 L22:   0.5519                                     
REMARK   3      L33:   1.0169 L12:  -0.1352                                     
REMARK   3      L13:  -0.1264 L23:  -0.3583                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0088 S12:  -0.0215 S13:   0.0810                       
REMARK   3      S21:   0.0218 S22:  -0.0204 S23:   0.0026                       
REMARK   3      S31:  -0.1024 S32:   0.0414 S33:   0.0291                       
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    63        A    91                          
REMARK   3    ORIGIN FOR THE GROUP (A):   6.9406  73.5667 -13.3197              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0738 T22:   0.0961                                     
REMARK   3      T33:   0.1320 T12:   0.0079                                     
REMARK   3      T13:  -0.0113 T23:   0.0317                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.7021 L22:   1.3303                                     
REMARK   3      L33:   1.3004 L12:  -0.6282                                     
REMARK   3      L13:   0.5124 L23:   0.0885                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0287 S12:   0.0935 S13:   0.2076                       
REMARK   3      S21:   0.0071 S22:  -0.0371 S23:  -0.0966                       
REMARK   3      S31:  -0.0462 S32:  -0.0002 S33:   0.0658                       
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    92        A   153                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -0.9736  68.9234 -17.0744              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0746 T22:   0.1286                                     
REMARK   3      T33:   0.0767 T12:   0.0045                                     
REMARK   3      T13:  -0.0193 T23:   0.0130                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.4631 L22:   1.3547                                     
REMARK   3      L33:   0.6605 L12:  -0.6331                                     
REMARK   3      L13:   0.0473 L23:  -0.3848                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0151 S12:   0.0835 S13:   0.1368                       
REMARK   3      S21:   0.0044 S22:   0.0196 S23:   0.0372                       
REMARK   3      S31:  -0.0207 S32:  -0.0667 S33:  -0.0045                       
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   154        A   182                          
REMARK   3    ORIGIN FOR THE GROUP (A):   6.1379  57.7438 -11.4172              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0923 T22:   0.1367                                     
REMARK   3      T33:   0.1055 T12:  -0.0041                                     
REMARK   3      T13:   0.0019 T23:  -0.0032                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.4508 L22:   0.7529                                     
REMARK   3      L33:   1.2739 L12:  -0.4436                                     
REMARK   3      L13:   0.2382 L23:  -0.3290                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0047 S12:   0.0324 S13:  -0.0220                       
REMARK   3      S21:  -0.0483 S22:   0.0442 S23:   0.0070                       
REMARK   3      S31:   0.0487 S32:  -0.0361 S33:  -0.0489                       
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   183        A   201                          
REMARK   3    ORIGIN FOR THE GROUP (A):   3.0313  51.7235 -12.3145              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0975 T22:   0.1205                                     
REMARK   3      T33:   0.1073 T12:  -0.0076                                     
REMARK   3      T13:   0.0055 T23:   0.0029                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.0157 L22:   1.0498                                     
REMARK   3      L33:   2.7115 L12:   0.0214                                     
REMARK   3      L13:  -0.8723 L23:   0.5113                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0356 S12:   0.1457 S13:  -0.2026                       
REMARK   3      S21:  -0.1140 S22:   0.0301 S23:  -0.0655                       
REMARK   3      S31:   0.2100 S32:   0.0445 S33:   0.0056                       
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   202        A   225                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -0.2033  51.8338   7.9262              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0859 T22:   0.1319                                     
REMARK   3      T33:   0.1091 T12:   0.0139                                     
REMARK   3      T13:   0.0109 T23:   0.0094                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.1607 L22:   0.6111                                     
REMARK   3      L33:   1.1880 L12:   0.8293                                     
REMARK   3      L13:  -0.0991 L23:   0.4060                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0412 S12:  -0.0805 S13:  -0.1929                       
REMARK   3      S21:   0.1305 S22:  -0.0060 S23:  -0.0116                       
REMARK   3      S31:   0.1050 S32:   0.1101 S33:  -0.0352                       
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   226        A   259                          
REMARK   3    ORIGIN FOR THE GROUP (A):   5.2413  54.9626   5.2823              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0825 T22:   0.1620                                     
REMARK   3      T33:   0.0982 T12:  -0.0092                                     
REMARK   3      T13:   0.0172 T23:  -0.0042                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.2367 L22:   8.5529                                     
REMARK   3      L33:   1.8798 L12:  -0.4048                                     
REMARK   3      L13:   0.1288 L23:  -0.0715                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0504 S12:  -0.1428 S13:   0.0371                       
REMARK   3      S21:   0.2566 S22:  -0.0594 S23:   0.2407                       
REMARK   3      S31:  -0.0276 S32:  -0.0992 S33:   0.0090                       
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   260        A   287                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -9.3838  51.3698  12.5845              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0960 T22:   0.1439                                     
REMARK   3      T33:   0.1119 T12:   0.0005                                     
REMARK   3      T13:   0.0119 T23:   0.0142                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.1504 L22:   0.6358                                     
REMARK   3      L33:   0.9094 L12:   0.0481                                     
REMARK   3      L13:   0.3741 L23:  -0.0978                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0488 S12:  -0.0931 S13:   0.0479                       
REMARK   3      S21:   0.0030 S22:  -0.0469 S23:  -0.1510                       
REMARK   3      S31:   0.0034 S32:   0.0820 S33:  -0.0019                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   288        A   297                          
REMARK   3    ORIGIN FOR THE GROUP (A): -31.4376  42.3987   8.3565              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1030 T22:   0.1286                                     
REMARK   3      T33:   0.1131 T12:  -0.0154                                     
REMARK   3      T13:   0.0141 T23:   0.0203                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.3111 L22:   2.5531                                     
REMARK   3      L33:   3.3830 L12:  -1.9265                                     
REMARK   3      L13:   2.2383 L23:  -0.8012                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0272 S12:  -0.1091 S13:  -0.2080                       
REMARK   3      S21:  -0.0125 S22:   0.0497 S23:   0.2998                       
REMARK   3      S31:   0.0253 S32:  -0.1965 S33:  -0.0770                       
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     1        B    23                          
REMARK   3    ORIGIN FOR THE GROUP (A): -19.7741  36.0895  25.9732              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1107 T22:   0.1255                                     
REMARK   3      T33:   0.0961 T12:   0.0321                                     
REMARK   3      T13:  -0.0199 T23:   0.0277                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.0475 L22:   2.0833                                     
REMARK   3      L33:   1.3928 L12:   0.7279                                     
REMARK   3      L13:   0.2305 L23:   0.5931                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0488 S12:  -0.2044 S13:  -0.0830                       
REMARK   3      S21:   0.2021 S22:   0.0633 S23:  -0.1397                       
REMARK   3      S31:   0.0774 S32:   0.0052 S33:  -0.0145                       
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    24        B    44                          
REMARK   3    ORIGIN FOR THE GROUP (A): -22.0383  39.3387  23.7447              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1235 T22:   0.1227                                     
REMARK   3      T33:   0.0862 T12:   0.0228                                     
REMARK   3      T13:  -0.0022 T23:   0.0160                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.5320 L22:   1.6078                                     
REMARK   3      L33:   0.9235 L12:   0.1293                                     
REMARK   3      L13:   0.0371 L23:   0.1658                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0504 S12:  -0.1541 S13:  -0.0755                       
REMARK   3      S21:   0.1360 S22:   0.0751 S23:  -0.0506                       
REMARK   3      S31:   0.1344 S32:   0.0211 S33:  -0.0248                       
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    45        B    52                          
REMARK   3    ORIGIN FOR THE GROUP (A): -17.2072  46.2120  28.3305              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0942 T22:   0.1519                                     
REMARK   3      T33:   0.0763 T12:   0.0246                                     
REMARK   3      T13:  -0.0318 T23:   0.0113                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.2464 L22:   1.7419                                     
REMARK   3      L33:   3.7455 L12:   0.2842                                     
REMARK   3      L13:  -3.5828 L23:   0.2654                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0909 S12:  -0.1995 S13:   0.1643                       
REMARK   3      S21:   0.1676 S22:   0.1391 S23:  -0.0632                       
REMARK   3      S31:   0.1971 S32:   0.1124 S33:  -0.0481                       
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    53        B    58                          
REMARK   3    ORIGIN FOR THE GROUP (A): -25.5827  36.6473  37.6085              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.6508 T22:   0.2363                                     
REMARK   3      T33:   0.0569 T12:   0.0066                                     
REMARK   3      T13:   0.0335 T23:   0.0628                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  15.9173 L22:  13.8810                                     
REMARK   3      L33:   1.5450 L12: -13.7174                                     
REMARK   3      L13:   3.3879 L23:  -1.6172                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0587 S12:  -0.2414 S13:  -0.8450                       
REMARK   3      S21:   1.2094 S22:   0.2059 S23:   0.7791                       
REMARK   3      S31:   0.7188 S32:  -0.0604 S33:  -0.1472                       
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    59        B    70                          
REMARK   3    ORIGIN FOR THE GROUP (A): -21.2360  45.8647  28.7661              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1045 T22:   0.1431                                     
REMARK   3      T33:   0.0853 T12:   0.0298                                     
REMARK   3      T13:  -0.0248 T23:   0.0100                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.2416 L22:   5.6636                                     
REMARK   3      L33:   2.8216 L12:   2.3722                                     
REMARK   3      L13:  -1.2265 L23:  -1.6271                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0247 S12:  -0.1896 S13:  -0.1028                       
REMARK   3      S21:   0.2114 S22:  -0.0072 S23:  -0.2334                       
REMARK   3      S31:   0.1258 S32:   0.1015 S33:   0.0319                       
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 :   C     1        C    17                          
REMARK   3    ORIGIN FOR THE GROUP (A): -25.5101  57.0252  24.5571              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0973 T22:   0.1423                                     
REMARK   3      T33:   0.0575 T12:   0.0032                                     
REMARK   3      T13:  -0.0069 T23:  -0.0155                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.7878 L22:   2.0995                                     
REMARK   3      L33:   0.5559 L12:   0.2983                                     
REMARK   3      L13:  -0.2251 L23:  -0.1333                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0084 S12:  -0.0841 S13:  -0.0236                       
REMARK   3      S21:   0.1270 S22:   0.0186 S23:  -0.1145                       
REMARK   3      S31:  -0.0318 S32:   0.0411 S33:  -0.0102                       
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 :   C    18        C    27                          
REMARK   3    ORIGIN FOR THE GROUP (A): -25.1554  59.3728  26.5837              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1040 T22:   0.1374                                     
REMARK   3      T33:   0.0863 T12:   0.0010                                     
REMARK   3      T13:  -0.0212 T23:  -0.0205                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.1326 L22:   4.3394                                     
REMARK   3      L33:   1.4404 L12:   1.7859                                     
REMARK   3      L13:   0.6269 L23:   1.4385                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0050 S12:  -0.2241 S13:   0.1131                       
REMARK   3      S21:   0.2431 S22:   0.0453 S23:  -0.2426                       
REMARK   3      S31:  -0.0720 S32:   0.0502 S33:  -0.0502                       
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 :   C    28        C    46                          
REMARK   3    ORIGIN FOR THE GROUP (A): -25.8989  54.1646  18.4777              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1162 T22:   0.1193                                     
REMARK   3      T33:   0.0897 T12:   0.0028                                     
REMARK   3      T13:   0.0000 T23:   0.0072                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.1684 L22:   1.0598                                     
REMARK   3      L33:   1.0645 L12:   0.5116                                     
REMARK   3      L13:  -0.3460 L23:   0.3493                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0558 S12:   0.0801 S13:  -0.0919                       
REMARK   3      S21:  -0.0394 S22:   0.0306 S23:  -0.0427                       
REMARK   3      S31:   0.0653 S32:   0.0089 S33:   0.0252                       
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 :   C    47        C    54                          
REMARK   3    ORIGIN FOR THE GROUP (A): -25.8857  64.8470  18.4051              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1094 T22:   0.1288                                     
REMARK   3      T33:   0.1096 T12:  -0.0105                                     
REMARK   3      T13:  -0.0020 T23:  -0.0082                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  10.3614 L22:   3.1756                                     
REMARK   3      L33:   2.2206 L12:  -4.4539                                     
REMARK   3      L13:  -2.6180 L23:   1.3223                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0530 S12:   0.2233 S13:   0.0117                       
REMARK   3      S21:   0.0541 S22:  -0.0088 S23:  -0.0059                       
REMARK   3      S31:   0.0280 S32:   0.0138 S33:   0.0618                       
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 :   C    55        C    70                          
REMARK   3    ORIGIN FOR THE GROUP (A): -27.3279  63.9742  19.4260              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0916 T22:   0.1359                                     
REMARK   3      T33:   0.1285 T12:   0.0025                                     
REMARK   3      T13:  -0.0033 T23:  -0.0083                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.1018 L22:   0.3743                                     
REMARK   3      L33:   2.8553 L12:  -0.1533                                     
REMARK   3      L13:  -1.6879 L23:   0.3348                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0320 S12:  -0.0636 S13:   0.1409                       
REMARK   3      S21:   0.0076 S22:   0.0519 S23:  -0.0819                       
REMARK   3      S31:  -0.0765 S32:   0.0797 S33:  -0.0840                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 21                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   D     1        D    16                          
REMARK   3    ORIGIN FOR THE GROUP (A): -25.9924  62.8571   3.1741              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0968 T22:   0.0947                                     
REMARK   3      T33:   0.1039 T12:  -0.0020                                     
REMARK   3      T13:   0.0047 T23:   0.0050                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.2976 L22:   0.9919                                     
REMARK   3      L33:   2.2950 L12:   0.9411                                     
REMARK   3      L13:  -0.5749 L23:  -0.5423                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0205 S12:   0.0368 S13:   0.1388                       
REMARK   3      S21:  -0.0470 S22:  -0.0200 S23:  -0.0434                       
REMARK   3      S31:  -0.0993 S32:  -0.0020 S33:   0.0406                       
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    17        D    31                          
REMARK   3    ORIGIN FOR THE GROUP (A): -28.7860  63.3219   2.4427              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1051 T22:   0.1270                                     
REMARK   3      T33:   0.0928 T12:   0.0073                                     
REMARK   3      T13:   0.0016 T23:   0.0108                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.4985 L22:   3.1151                                     
REMARK   3      L33:   2.5327 L12:   1.5735                                     
REMARK   3      L13:  -0.3488 L23:  -0.7098                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0030 S12:   0.0363 S13:   0.2065                       
REMARK   3      S21:  -0.0764 S22:  -0.0544 S23:  -0.0131                       
REMARK   3      S31:  -0.1650 S32:   0.0297 S33:   0.0515                       
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    32        D    46                          
REMARK   3    ORIGIN FOR THE GROUP (A): -24.3294  53.7546   4.9288              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1199 T22:   0.1274                                     
REMARK   3      T33:   0.0931 T12:   0.0078                                     
REMARK   3      T13:   0.0122 T23:   0.0115                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.8472 L22:   2.3868                                     
REMARK   3      L33:   1.4816 L12:   1.6807                                     
REMARK   3      L13:   1.4206 L23:   0.4354                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0077 S12:  -0.0719 S13:   0.0008                       
REMARK   3      S21:  -0.0266 S22:  -0.0280 S23:   0.0218                       
REMARK   3      S31:   0.0277 S32:  -0.0410 S33:   0.0357                       
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    47        D    54                          
REMARK   3    ORIGIN FOR THE GROUP (A): -23.7454  59.6128  -5.5892              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0822 T22:   0.1622                                     
REMARK   3      T33:   0.1140 T12:   0.0028                                     
REMARK   3      T13:   0.0020 T23:   0.0155                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.6661 L22:   1.0348                                     
REMARK   3      L33:   2.7926 L12:  -2.1709                                     
REMARK   3      L13:   4.3547 L23:  -1.4401                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0574 S12:   0.2264 S13:  -0.3022                       
REMARK   3      S21:  -0.0167 S22:   0.0274 S23:   0.0920                       
REMARK   3      S31:   0.0010 S32:   0.1026 S33:  -0.0848                       
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    55        D    70                          
REMARK   3    ORIGIN FOR THE GROUP (A): -25.5486  59.8551  -4.6811              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1031 T22:   0.1813                                     
REMARK   3      T33:   0.1182 T12:  -0.0045                                     
REMARK   3      T13:  -0.0027 T23:   0.0291                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.2413 L22:   4.4691                                     
REMARK   3      L33:   0.1927 L12:  -3.4983                                     
REMARK   3      L13:  -0.1841 L23:  -0.1424                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0143 S12:   0.1448 S13:   0.1547                       
REMARK   3      S21:  -0.0282 S22:  -0.0448 S23:  -0.2458                       
REMARK   3      S31:   0.0152 S32:  -0.0184 S33:   0.0591                       
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 :   E     1        E    14                          
REMARK   3    ORIGIN FOR THE GROUP (A): -17.8044  43.9268  -8.1779              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0995 T22:   0.1393                                     
REMARK   3      T33:   0.0247 T12:   0.0008                                     
REMARK   3      T13:   0.0366 T23:  -0.0096                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.4560 L22:   2.6738                                     
REMARK   3      L33:   1.0598 L12:  -1.0449                                     
REMARK   3      L13:  -0.6193 L23:  -0.2817                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0490 S12:   0.2303 S13:   0.0641                       
REMARK   3      S21:  -0.2866 S22:  -0.0482 S23:  -0.1987                       
REMARK   3      S31:   0.1809 S32:   0.0378 S33:  -0.0008                       
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    15        E    25                          
REMARK   3    ORIGIN FOR THE GROUP (A): -23.6724  46.3301  -8.9795              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1335 T22:   0.2038                                     
REMARK   3      T33:   0.0734 T12:  -0.0399                                     
REMARK   3      T13:   0.0272 T23:   0.0159                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.3474 L22:   2.6769                                     
REMARK   3      L33:   0.8743 L12:  -1.8819                                     
REMARK   3      L13:   0.2066 L23:  -0.1322                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1522 S12:   0.1301 S13:   0.1122                       
REMARK   3      S21:  -0.2248 S22:  -0.1189 S23:  -0.1530                       
REMARK   3      S31:   0.1195 S32:   0.0799 S33:  -0.0334                       
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    26        E    32                          
REMARK   3    ORIGIN FOR THE GROUP (A): -24.3697  41.2353  -9.8561              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1258 T22:   0.1311                                     
REMARK   3      T33:   0.0528 T12:  -0.0130                                     
REMARK   3      T13:   0.0249 T23:  -0.0274                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.0470 L22:   2.5263                                     
REMARK   3      L33:   8.2091 L12:   2.1777                                     
REMARK   3      L13:  -3.0210 L23:  -1.8992                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0175 S12:   0.4271 S13:  -0.0871                       
REMARK   3      S21:  -0.3047 S22:   0.1989 S23:  -0.0706                       
REMARK   3      S31:   0.2310 S32:  -0.1940 S33:  -0.1814                       
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    33        E    55                          
REMARK   3    ORIGIN FOR THE GROUP (A): -19.0865  40.8520  -1.9732              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1276 T22:   0.1250                                     
REMARK   3      T33:   0.0964 T12:   0.0050                                     
REMARK   3      T13:   0.0199 T23:  -0.0058                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.7956 L22:   1.3475                                     
REMARK   3      L33:   0.6485 L12:   0.0432                                     
REMARK   3      L13:   0.0814 L23:  -0.1470                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0051 S12:   0.1633 S13:  -0.1332                       
REMARK   3      S21:  -0.1931 S22:   0.0041 S23:  -0.0857                       
REMARK   3      S31:   0.1195 S32:   0.0093 S33:  -0.0092                       
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    56        E    70                          
REMARK   3    ORIGIN FOR THE GROUP (A): -17.7374  36.3551  -6.5530              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1546 T22:   0.1479                                     
REMARK   3      T33:   0.0894 T12:  -0.0073                                     
REMARK   3      T13:   0.0485 T23:  -0.0191                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.0420 L22:   2.5709                                     
REMARK   3      L33:   3.9316 L12:  -0.6820                                     
REMARK   3      L13:   2.8967 L23:  -0.9117                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0943 S12:   0.6335 S13:  -0.0077                       
REMARK   3      S21:  -0.5059 S22:   0.0302 S23:  -0.0781                       
REMARK   3      S31:   0.0267 S32:   0.2145 S33:   0.0641                       
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 :   F     1        F    10                          
REMARK   3    ORIGIN FOR THE GROUP (A): -10.6458  26.9435  11.4879              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0719 T22:   0.0527                                     
REMARK   3      T33:   0.1854 T12:   0.0476                                     
REMARK   3      T13:   0.0233 T23:  -0.0015                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.3540 L22:   3.9758                                     
REMARK   3      L33:   6.3368 L12:   0.6411                                     
REMARK   3      L13:   1.3351 L23:  -2.2470                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0715 S12:  -0.0244 S13:  -0.3126                       
REMARK   3      S21:   0.0755 S22:  -0.1317 S23:  -0.3083                       
REMARK   3      S31:   0.2012 S32:   0.1582 S33:   0.2031                       
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 :   F    11        F    25                          
REMARK   3    ORIGIN FOR THE GROUP (A): -19.3214  29.4631   2.8730              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1117 T22:   0.0911                                     
REMARK   3      T33:   0.1358 T12:   0.0212                                     
REMARK   3      T13:   0.0230 T23:  -0.0119                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.3398 L22:   1.6406                                     
REMARK   3      L33:   1.8499 L12:   0.2480                                     
REMARK   3      L13:   0.8976 L23:   0.0746                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0380 S12:   0.1319 S13:  -0.1559                       
REMARK   3      S21:  -0.1149 S22:   0.0293 S23:  -0.0883                       
REMARK   3      S31:   0.2262 S32:   0.0582 S33:   0.0088                       
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 :   F    26        F    46                          
REMARK   3    ORIGIN FOR THE GROUP (A): -19.1778  32.5991   8.9471              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1188 T22:   0.1045                                     
REMARK   3      T33:   0.1085 T12:   0.0155                                     
REMARK   3      T13:   0.0122 T23:   0.0104                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.1825 L22:   1.7085                                     
REMARK   3      L33:   0.5200 L12:   0.4160                                     
REMARK   3      L13:  -0.0622 L23:  -0.0827                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0152 S12:  -0.0004 S13:  -0.1649                       
REMARK   3      S21:  -0.0592 S22:  -0.0464 S23:  -0.0813                       
REMARK   3      S31:   0.1290 S32:   0.0300 S33:   0.0311                       
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 :   F    47        F    55                          
REMARK   3    ORIGIN FOR THE GROUP (A): -15.3606  25.5607  15.6169              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1178 T22:   0.0732                                     
REMARK   3      T33:   0.1566 T12:   0.0365                                     
REMARK   3      T13:  -0.0068 T23:   0.0220                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.0024 L22:   6.5141                                     
REMARK   3      L33:   2.0433 L12:   1.9098                                     
REMARK   3      L13:  -0.4289 L23:  -1.2476                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0417 S12:  -0.0113 S13:  -0.5209                       
REMARK   3      S21:  -0.1130 S22:  -0.0928 S23:  -0.1611                       
REMARK   3      S31:   0.2784 S32:   0.0094 S33:   0.0511                       
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 :   F    56        F    70                          
REMARK   3    ORIGIN FOR THE GROUP (A): -15.7360  27.1774  14.5801              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1198 T22:   0.0851                                     
REMARK   3      T33:   0.1718 T12:   0.0321                                     
REMARK   3      T13:   0.0088 T23:   0.0230                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.2103 L22:   1.1130                                     
REMARK   3      L33:   3.2182 L12:   1.0277                                     
REMARK   3      L13:   1.5892 L23:   0.8464                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0720 S12:  -0.0122 S13:  -0.3205                       
REMARK   3      S21:   0.0223 S22:  -0.0238 S23:  -0.2548                       
REMARK   3      S31:   0.3716 S32:   0.1370 S33:  -0.0482                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : 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 4M1U COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-AUG-13.                  
REMARK 100 THE DEPOSITION ID IS D_1000081359.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 01-JUL-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7                                  
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : CLSI                               
REMARK 200  BEAMLINE                       : 08B1-1                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97949                            
REMARK 200  MONOCHROMATOR                  : DCM, SI(111) WATERCOOLED FIRST     
REMARK 200                                   CRYSTAL                            
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MAR SCANNER 300 MM PLATE           
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XDS                                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 104677                             
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.560                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 92.8                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.08200                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 8.8000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.56                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.65                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 89.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.90                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.97800                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.400                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: PDB ENTRY 1R4P                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 52.20                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.57                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 3.8 M SODIUM FORMATE, 50 MM TRIS PH      
REMARK 280  7.0, 2% ETHYLENE GLYCOL, AND 1 MM PPS (3-(1-PYRIDINO)-1-            
REMARK 280  PROPANESULFONATE) , VAPOR DIFFUSION, HANGING DROP, TEMPERATURE      
REMARK 280  297K                                                                
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 61                             
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+1/3                                            
REMARK 290       3555   -X+Y,-X,Z+2/3                                           
REMARK 290       4555   -X,-Y,Z+1/2                                             
REMARK 290       5555   Y,-X+Y,Z+5/6                                            
REMARK 290       6555   X-Y,X,Z+1/6                                             
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 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       20.10333            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       40.20667            
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       30.15500            
REMARK 290   SMTRY1   5  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   5 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       50.25833            
REMARK 290   SMTRY1   6  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       10.05167            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: HEXAMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: HEXAMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 14230 ANGSTROM**2                         
REMARK 350 SURFACE AREA OF THE COMPLEX: 22760 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -4.0 KCAL/MOL                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D, E, F, G, H                
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     HIS A   243                                                      
REMARK 465     GLN A   244                                                      
REMARK 465     GLY A   245                                                      
REMARK 465     ALA A   246                                                      
REMARK 465     ARG A   247                                                      
REMARK 465     SER A   248                                                      
REMARK 465     VAL A   249                                                      
REMARK 465     ARG A   250                                                      
REMARK 465     ALA A   251                                                      
REMARK 465     VAL A   252                                                      
REMARK 465     ASN A   253                                                      
REMARK 465     GLU A   254                                                      
REMARK 465     GLU A   255                                                      
REMARK 465     SER A   256                                                      
REMARK 465     GLN A   257                                                      
REMARK 465     PRO A   258                                                      
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    THR A 165      -82.08   -111.75                                   
REMARK 500    ASP A 265       16.79   -144.83                                   
REMARK 500    ALA B  63       13.59   -145.63                                   
REMARK 500    ALA E  63       13.65   -145.87                                   
REMARK 500    ALA F  63       13.23   -143.07                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1R4P   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 1BOS   RELATED DB: PDB                                   
DBREF  4M1U A    1   297  UNP    Q7DI68   Q7DI68_ECO57    23    319             
DBREF  4M1U B    1    70  UNP    Q7DJJ2   Q7DJJ2_ECOLX    20     89             
DBREF  4M1U C    1    70  UNP    Q7DJJ2   Q7DJJ2_ECOLX    20     89             
DBREF  4M1U D    1    70  UNP    Q7DJJ2   Q7DJJ2_ECOLX    20     89             
DBREF  4M1U E    1    70  UNP    Q7DJJ2   Q7DJJ2_ECOLX    20     89             
DBREF  4M1U F    1    70  UNP    Q7DJJ2   Q7DJJ2_ECOLX    20     89             
SEQRES   1 A  297  ARG GLU PHE THR ILE ASP PHE SER THR GLN GLN SER TYR          
SEQRES   2 A  297  VAL SER SER LEU ASN SER ILE ARG THR GLU ILE SER THR          
SEQRES   3 A  297  PRO LEU GLU HIS ILE SER GLN GLY THR THR SER VAL SER          
SEQRES   4 A  297  VAL ILE ASN HIS THR PRO PRO GLY SER TYR PHE ALA VAL          
SEQRES   5 A  297  ASP ILE ARG GLY LEU ASP VAL TYR GLN ALA ARG PHE ASP          
SEQRES   6 A  297  HIS LEU ARG LEU ILE ILE GLU GLN ASN ASN LEU TYR VAL          
SEQRES   7 A  297  ALA GLY PHE VAL ASN THR ALA THR ASN THR PHE TYR ARG          
SEQRES   8 A  297  PHE SER ASP PHE THR HIS ILE SER VAL PRO GLY VAL THR          
SEQRES   9 A  297  THR VAL SER MET THR THR ASP SER SER TYR THR THR LEU          
SEQRES  10 A  297  GLN ARG VAL ALA ALA LEU GLU ARG SER GLY MET GLN ILE          
SEQRES  11 A  297  SER ARG HIS SER LEU VAL SER SER TYR LEU ALA LEU MET          
SEQRES  12 A  297  GLU PHE SER GLY ASN THR MET THR ARG ASP ALA SER ARG          
SEQRES  13 A  297  ALA VAL LEU ARG PHE VAL THR VAL THR ALA GLU ALA LEU          
SEQRES  14 A  297  ARG PHE ARG GLN ILE GLN ARG GLU PHE ARG GLN ALA LEU          
SEQRES  15 A  297  SER GLU THR ALA PRO VAL TYR THR MET THR PRO GLY ASP          
SEQRES  16 A  297  VAL ASP LEU THR LEU ASN TRP GLY ARG ILE SER ASN VAL          
SEQRES  17 A  297  LEU PRO GLU TYR ARG GLY GLU ASP GLY VAL ARG VAL GLY          
SEQRES  18 A  297  ARG ILE SER PHE ASN ASN ILE SER ALA ILE LEU GLY THR          
SEQRES  19 A  297  VAL ALA VAL ILE LEU ASN CYS HIS HIS GLN GLY ALA ARG          
SEQRES  20 A  297  SER VAL ARG ALA VAL ASN GLU GLU SER GLN PRO GLU CYS          
SEQRES  21 A  297  GLN ILE THR GLY ASP ARG PRO VAL ILE LYS ILE ASN ASN          
SEQRES  22 A  297  THR LEU TRP GLU SER ASN THR ALA ALA ALA PHE LEU ASN          
SEQRES  23 A  297  ARG LYS SER GLN PHE LEU TYR THR THR GLY LYS                  
SEQRES   1 B   70  ALA ASP CYS ALA LYS GLY LYS ILE GLU PHE SER LYS TYR          
SEQRES   2 B   70  ASN GLU ASP ASP THR PHE THR VAL LYS VAL ASP GLY LYS          
SEQRES   3 B   70  GLU TYR TRP THR SER ARG TRP ASN LEU GLN PRO LEU LEU          
SEQRES   4 B   70  GLN SER ALA GLN LEU THR GLY MET THR VAL THR ILE LYS          
SEQRES   5 B   70  SER SER THR CYS GLU SER GLY SER GLY PHE ALA GLU VAL          
SEQRES   6 B   70  GLN PHE ASN ASN ASP                                          
SEQRES   1 C   70  ALA ASP CYS ALA LYS GLY LYS ILE GLU PHE SER LYS TYR          
SEQRES   2 C   70  ASN GLU ASP ASP THR PHE THR VAL LYS VAL ASP GLY LYS          
SEQRES   3 C   70  GLU TYR TRP THR SER ARG TRP ASN LEU GLN PRO LEU LEU          
SEQRES   4 C   70  GLN SER ALA GLN LEU THR GLY MET THR VAL THR ILE LYS          
SEQRES   5 C   70  SER SER THR CYS GLU SER GLY SER GLY PHE ALA GLU VAL          
SEQRES   6 C   70  GLN PHE ASN ASN ASP                                          
SEQRES   1 D   70  ALA ASP CYS ALA LYS GLY LYS ILE GLU PHE SER LYS TYR          
SEQRES   2 D   70  ASN GLU ASP ASP THR PHE THR VAL LYS VAL ASP GLY LYS          
SEQRES   3 D   70  GLU TYR TRP THR SER ARG TRP ASN LEU GLN PRO LEU LEU          
SEQRES   4 D   70  GLN SER ALA GLN LEU THR GLY MET THR VAL THR ILE LYS          
SEQRES   5 D   70  SER SER THR CYS GLU SER GLY SER GLY PHE ALA GLU VAL          
SEQRES   6 D   70  GLN PHE ASN ASN ASP                                          
SEQRES   1 E   70  ALA ASP CYS ALA LYS GLY LYS ILE GLU PHE SER LYS TYR          
SEQRES   2 E   70  ASN GLU ASP ASP THR PHE THR VAL LYS VAL ASP GLY LYS          
SEQRES   3 E   70  GLU TYR TRP THR SER ARG TRP ASN LEU GLN PRO LEU LEU          
SEQRES   4 E   70  GLN SER ALA GLN LEU THR GLY MET THR VAL THR ILE LYS          
SEQRES   5 E   70  SER SER THR CYS GLU SER GLY SER GLY PHE ALA GLU VAL          
SEQRES   6 E   70  GLN PHE ASN ASN ASP                                          
SEQRES   1 F   70  ALA ASP CYS ALA LYS GLY LYS ILE GLU PHE SER LYS TYR          
SEQRES   2 F   70  ASN GLU ASP ASP THR PHE THR VAL LYS VAL ASP GLY LYS          
SEQRES   3 F   70  GLU TYR TRP THR SER ARG TRP ASN LEU GLN PRO LEU LEU          
SEQRES   4 F   70  GLN SER ALA GLN LEU THR GLY MET THR VAL THR ILE LYS          
SEQRES   5 F   70  SER SER THR CYS GLU SER GLY SER GLY PHE ALA GLU VAL          
SEQRES   6 F   70  GLN PHE ASN ASN ASP                                          
HET    MBG  G   1      13                                                       
HET    A2G  G   2      14                                                       
HET    MBG  H   1      13                                                       
HET    A2G  H   2      14                                                       
HET    1PS  B 101      13                                                       
HET    1PS  C 101      13                                                       
HET    1PS  D 101      13                                                       
HETNAM     MBG METHYL BETA-D-GALACTOPYRANOSIDE                                  
HETNAM     A2G 2-ACETAMIDO-2-DEOXY-ALPHA-D-GALACTOPYRANOSE                      
HETNAM     1PS 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE                             
HETSYN     1PS 1-(3-SULFOPROPYL) PYRIDINIUM; PPS                                
FORMUL   7  MBG    2(C7 H14 O6)                                                 
FORMUL   7  A2G    2(C8 H15 N O6)                                               
FORMUL   9  1PS    3(C8 H11 N O3 S)                                             
FORMUL  12  HOH   *732(H2 O)                                                    
HELIX    1   1 THR A    9  ILE A   24  1                                  16    
HELIX    2   2 SER A   93  THR A   96  5                                   4    
HELIX    3   3 SER A  113  ALA A  122  1                                  10    
HELIX    4   4 SER A  131  PHE A  145  1                                  15    
HELIX    5   5 THR A  151  THR A  165  1                                  15    
HELIX    6   6 THR A  165  PHE A  171  1                                   7    
HELIX    7   7 PHE A  171  GLN A  180  1                                  10    
HELIX    8   8 ALA A  181  SER A  183  5                                   3    
HELIX    9   9 THR A  192  ASN A  201  1                                  10    
HELIX   10  10 ASN A  201  LEU A  209  1                                   9    
HELIX   11  11 PRO A  210  TYR A  212  5                                   3    
HELIX   12  12 ASN A  227  VAL A  235  1                                   9    
HELIX   13  13 SER A  278  LEU A  285  1                                   8    
HELIX   14  14 SER A  289  GLY A  296  1                                   8    
HELIX   15  15 ASN B   34  GLY B   46  1                                  13    
HELIX   16  16 ASN C   34  GLY C   46  1                                  13    
HELIX   17  17 ASN D   34  GLY D   46  1                                  13    
HELIX   18  18 ASN E   34  GLY E   46  1                                  13    
HELIX   19  19 ASN F   34  GLY F   46  1                                  13    
SHEET    1   A 6 GLU A   2  ASP A   6  0                                        
SHEET    2   A 6 TYR A  49  ARG A  55  1  O  ASP A  53   N  PHE A   3           
SHEET    3   A 6 LEU A  67  GLU A  72 -1  O  ILE A  71   N  PHE A  50           
SHEET    4   A 6 VAL A  78  ASN A  83 -1  O  VAL A  82   N  ARG A  68           
SHEET    5   A 6 THR A  88  ARG A  91 -1  O  TYR A  90   N  PHE A  81           
SHEET    6   A 6 THR A 104  SER A 107  1  O  VAL A 106   N  PHE A  89           
SHEET    1   B 3 SER A  25  GLN A  33  0                                        
SHEET    2   B 3 THR A  36  ILE A  41 -1  O  VAL A  38   N  LEU A  28           
SHEET    3   B 3 VAL A 237  ILE A 238  1  O  ILE A 238   N  SER A  39           
SHEET    1   C 2 GLN A 129  ILE A 130  0                                        
SHEET    2   C 2 TYR A 189  THR A 190 -1  O  TYR A 189   N  ILE A 130           
SHEET    1   D 4 ILE A 223  PHE A 225  0                                        
SHEET    2   D 4 VAL A 218  VAL A 220 -1  N  VAL A 220   O  ILE A 223           
SHEET    3   D 4 THR A 274  GLU A 277  1  O  LEU A 275   N  ARG A 219           
SHEET    4   D 4 VAL A 268  ILE A 271 -1  N  ILE A 269   O  TRP A 276           
SHEET    1   E 7 ASP B   2  GLY B   6  0                                        
SHEET    2   E 7 THR B  48  LYS B  52 -1  O  VAL B  49   N  GLY B   6           
SHEET    3   E 7 GLU B  64  ASN B  68 -1  O  GLU B  64   N  LYS B  52           
SHEET    4   E 7 ASP C   2  TYR C  13 -1  O  SER C  11   N  PHE B  67           
SHEET    5   E 7 PHE C  19  VAL C  23 -1  O  LYS C  22   N  GLU C   9           
SHEET    6   E 7 LYS C  26  THR C  30 -1  O  LYS C  26   N  VAL C  23           
SHEET    7   E 7 SER C  60  GLY C  61  1  O  SER C  60   N  TRP C  29           
SHEET    1   F10 ASP B   2  GLY B   6  0                                        
SHEET    2   F10 THR B  48  LYS B  52 -1  O  VAL B  49   N  GLY B   6           
SHEET    3   F10 GLU B  64  ASN B  68 -1  O  GLU B  64   N  LYS B  52           
SHEET    4   F10 ASP C   2  TYR C  13 -1  O  SER C  11   N  PHE B  67           
SHEET    5   F10 THR C  48  LYS C  52 -1  O  ILE C  51   N  ALA C   4           
SHEET    6   F10 GLU C  64  ASN C  68 -1  O  ASN C  68   N  THR C  48           
SHEET    7   F10 ILE D   8  TYR D  13 -1  O  SER D  11   N  PHE C  67           
SHEET    8   F10 PHE D  19  VAL D  23 -1  O  LYS D  22   N  GLU D   9           
SHEET    9   F10 LYS D  26  THR D  30 -1  O  TYR D  28   N  VAL D  21           
SHEET   10   F10 SER D  60  GLY D  61  1  O  SER D  60   N  TRP D  29           
SHEET    1   G 7 SER B  60  GLY B  61  0                                        
SHEET    2   G 7 LYS B  26  THR B  30  1  N  TRP B  29   O  SER B  60           
SHEET    3   G 7 PHE B  19  VAL B  23 -1  N  VAL B  21   O  TYR B  28           
SHEET    4   G 7 ILE B   8  TYR B  13 -1  N  GLU B   9   O  LYS B  22           
SHEET    5   G 7 GLU F  64  ASN F  68 -1  O  PHE F  67   N  SER B  11           
SHEET    6   G 7 THR F  48  LYS F  52 -1  N  THR F  48   O  ASN F  68           
SHEET    7   G 7 ASP F   2  GLY F   6 -1  N  GLY F   6   O  VAL F  49           
SHEET    1   H 6 ASP D   2  GLY D   6  0                                        
SHEET    2   H 6 THR D  48  LYS D  52 -1  O  VAL D  49   N  GLY D   6           
SHEET    3   H 6 GLU D  64  ASN D  68 -1  O  ASN D  68   N  THR D  48           
SHEET    4   H 6 ILE E   8  TYR E  13 -1  O  SER E  11   N  PHE D  67           
SHEET    5   H 6 PHE E  19  VAL E  23 -1  O  LYS E  22   N  GLU E   9           
SHEET    6   H 6 LYS E  26  THR E  30 -1  O  TYR E  28   N  VAL E  21           
SHEET    1   I 7 ASP E   2  GLY E   6  0                                        
SHEET    2   I 7 THR E  48  LYS E  52 -1  O  ILE E  51   N  CYS E   3           
SHEET    3   I 7 GLU E  64  ASN E  68 -1  O  ASN E  68   N  THR E  48           
SHEET    4   I 7 ILE F   8  TYR F  13 -1  O  SER F  11   N  PHE E  67           
SHEET    5   I 7 PHE F  19  VAL F  23 -1  O  LYS F  22   N  GLU F   9           
SHEET    6   I 7 LYS F  26  THR F  30 -1  O  LYS F  26   N  VAL F  23           
SHEET    7   I 7 SER F  60  GLY F  61  1  O  SER F  60   N  TRP F  29           
SSBOND   1 CYS A  241    CYS A  260                          1555   1555  2.02  
SSBOND   2 CYS B    3    CYS B   56                          1555   1555  2.04  
SSBOND   3 CYS C    3    CYS C   56                          1555   1555  2.04  
SSBOND   4 CYS D    3    CYS D   56                          1555   1555  2.04  
SSBOND   5 CYS E    3    CYS E   56                          1555   1555  2.04  
SSBOND   6 CYS F    3    CYS F   56                          1555   1555  2.04  
LINK         O4  MBG G   1                 C1  A2G G   2     1555   1555  1.44  
LINK         O4  MBG H   1                 C1  A2G H   2     1555   1555  1.44  
CRYST1  146.250  146.250   60.310  90.00  90.00 120.00 P 61         30          
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      0.006838  0.003948  0.000000        0.00000                         
SCALE2      0.000000  0.007895  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.016581        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system