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Database: PDB
Entry: 4N4S
LinkDB: 4N4S
Original site: 4N4S 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       08-OCT-13   4N4S              
TITLE     A DOUBLE MUTANT RAT ERK2 IN COMPLEX WITH A PYRAZOLO[3,4-D]PYRIMIDINE  
TITLE    2 INHIBITOR                                                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: MITOGEN-ACTIVATED PROTEIN KINASE 1;                        
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 SYNONYM: MAP KINASE 1, MAPK 1, ERT1, EXTRACELLULAR SIGNAL-REGULATED  
COMPND   5 KINASE 2, ERK-2, MAP KINASE ISOFORM P42, P42-MAPK, MITOGEN-ACTIVATED 
COMPND   6 PROTEIN KINASE 2, MAP KINASE 2, MAPK 2;                              
COMPND   7 EC: 2.7.11.24;                                                       
COMPND   8 ENGINEERED: YES;                                                     
COMPND   9 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS;                              
SOURCE   3 ORGANISM_COMMON: RAT;                                                
SOURCE   4 ORGANISM_TAXID: 10116;                                               
SOURCE   5 GENE: ERK2, MAPK, MAPK1, PRKM1;                                      
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PMCSG7                                    
KEYWDS    SERINE/THREONINE KINASE, MAP KINASE, TRANSFERASE-TRANSFERASE          
KEYWDS   2 INHIBITOR COMPLEX                                                    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.B.HARI,D.J.MALY,E.A.MERRITT                                         
REVDAT   2   11-JUN-14 4N4S    1       JRNL                                     
REVDAT   1   16-APR-14 4N4S    0                                                
JRNL        AUTH   S.B.HARI,E.A.MERRITT,D.J.MALY                                
JRNL        TITL   CONFORMATION-SELECTIVE ATP-COMPETITIVE INHIBITORS CONTROL    
JRNL        TITL 2 REGULATORY INTERACTIONS AND NONCATALYTIC FUNCTIONS OF        
JRNL        TITL 3 MITOGEN-ACTIVATED PROTEIN KINASES.                           
JRNL        REF    CHEM.BIOL.                    V.  21   628 2014              
JRNL        REFN                   ISSN 1074-5521                               
JRNL        PMID   24704509                                                     
JRNL        DOI    10.1016/J.CHEMBIOL.2014.02.016                               
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.20 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.7.0032                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 56.90                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 79.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 27934                          
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) : 0.223                           
REMARK   3   R VALUE            (WORKING SET) : 0.221                           
REMARK   3   FREE R VALUE                     : 0.253                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1400                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.20                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.26                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1962                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 80.43                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3220                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 101                          
REMARK   3   BIN FREE R VALUE                    : 0.4020                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 5509                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 64                                      
REMARK   3   SOLVENT ATOMS            : 83                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 45.21                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -1.82000                                             
REMARK   3    B22 (A**2) : 2.45000                                              
REMARK   3    B33 (A**2) : -0.73000                                             
REMARK   3    B12 (A**2) : -0.25000                                             
REMARK   3    B13 (A**2) : 0.79000                                              
REMARK   3    B23 (A**2) : 0.72000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.642         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.282         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.202         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 16.717        
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.939                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.922                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  5716 ; 0.006 ; 0.019       
REMARK   3   BOND LENGTHS OTHERS               (A):  5510 ; 0.003 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  7756 ; 1.031 ; 1.992       
REMARK   3   BOND ANGLES OTHERS          (DEGREES): 12675 ; 0.806 ; 3.003       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   677 ; 4.901 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   265 ;34.041 ;24.075       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):  1005 ;12.906 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    34 ;12.886 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   848 ; 0.062 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  6354 ; 0.004 ; 0.021       
REMARK   3   GENERAL PLANES OTHERS             (A):  1308 ; 0.002 ; 0.020       
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):  2714 ; 0.474 ; 1.956       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  2713 ; 0.474 ; 1.956       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  3386 ; 0.805 ; 2.933       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
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   NCS TYPE: LOCAL                                                    
REMARK   3   NUMBER OF DIFFERENT NCS PAIRS  : 1                                 
REMARK   3  GROUP  CHAIN1    RANGE     CHAIN2     RANGE    COUNT RMS  WEIGHT    
REMARK   3    1      A     8   356       B     8    356    21456 0.070 0.050    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 40                                         
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     8        A    13                          
REMARK   3    ORIGIN FOR THE GROUP (A): -20.5043  26.1854  11.2463              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2254 T22:   0.4021                                     
REMARK   3      T33:   0.3636 T12:  -0.0088                                     
REMARK   3      T13:   0.0809 T23:  -0.0479                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.3498 L22:  34.2999                                     
REMARK   3      L33:   7.7668 L12:  -4.8700                                     
REMARK   3      L13:   5.9353 L23:  -3.9445                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.5031 S12:  -0.5806 S13:   0.5779                       
REMARK   3      S21:   1.5554 S22:   0.1685 S23:   0.1814                       
REMARK   3      S31:  -0.5431 S32:  -0.3177 S33:   0.3346                       
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    14        A    24                          
REMARK   3    ORIGIN FOR THE GROUP (A): -18.3134  30.3930   4.5030              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1020 T22:   0.4711                                     
REMARK   3      T33:   0.3639 T12:   0.0073                                     
REMARK   3      T13:   0.0895 T23:  -0.0161                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.5783 L22:   8.6948                                     
REMARK   3      L33:  14.4253 L12:  -0.3670                                     
REMARK   3      L13:   4.2531 L23:  -4.3676                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0013 S12:  -0.1625 S13:   0.2314                       
REMARK   3      S21:   0.7446 S22:  -0.4595 S23:  -0.1877                       
REMARK   3      S31:  -0.2936 S32:   0.5549 S33:   0.4608                       
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    25        A    34                          
REMARK   3    ORIGIN FOR THE GROUP (A): -16.2022  19.2308   4.7716              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1862 T22:   0.1995                                     
REMARK   3      T33:   0.2147 T12:  -0.0305                                     
REMARK   3      T13:   0.1263 T23:   0.0164                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.3429 L22:  13.2104                                     
REMARK   3      L33:   7.1214 L12:  -8.9852                                     
REMARK   3      L13:   2.5266 L23:  -2.7662                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3718 S12:  -0.2289 S13:   0.3047                       
REMARK   3      S21:   0.0153 S22:   0.2408 S23:  -0.7505                       
REMARK   3      S31:   0.3852 S32:   0.3747 S33:   0.1311                       
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    35        A    59                          
REMARK   3    ORIGIN FOR THE GROUP (A): -15.1053  25.7011   0.9660              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0658 T22:   0.1236                                     
REMARK   3      T33:   0.1935 T12:   0.0283                                     
REMARK   3      T13:   0.0754 T23:  -0.0094                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.3510 L22:   6.0840                                     
REMARK   3      L33:   3.7775 L12:   2.0566                                     
REMARK   3      L13:  -1.6547 L23:   1.4518                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0645 S12:  -0.4566 S13:   0.1423                       
REMARK   3      S21:   0.1489 S22:  -0.1723 S23:  -0.1851                       
REMARK   3      S31:   0.1054 S32:   0.2461 S33:   0.1078                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    60        A    74                          
REMARK   3    ORIGIN FOR THE GROUP (A):   1.6734  24.0794  -0.7899              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1512 T22:   0.0979                                     
REMARK   3      T33:   0.3583 T12:   0.0067                                     
REMARK   3      T13:   0.0142 T23:  -0.0133                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.1005 L22:   3.3195                                     
REMARK   3      L33:  23.6117 L12:  -0.8513                                     
REMARK   3      L13:   4.7544 L23:   3.3886                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0123 S12:  -0.4951 S13:   0.1105                       
REMARK   3      S21:   0.2988 S22:   0.1421 S23:  -0.1413                       
REMARK   3      S31:   0.1027 S32:   0.6014 S33:  -0.1298                       
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    75        A    91                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -7.4156  25.7133  -8.3229              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0854 T22:   0.0517                                     
REMARK   3      T33:   0.2798 T12:  -0.0161                                     
REMARK   3      T13:   0.0220 T23:   0.0585                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.8840 L22:   8.7637                                     
REMARK   3      L33:   4.7226 L12:  -1.9899                                     
REMARK   3      L13:   0.1675 L23:   5.2654                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0460 S12:   0.2289 S13:   0.5338                       
REMARK   3      S21:  -0.3816 S22:   0.1945 S23:  -0.1311                       
REMARK   3      S31:  -0.3423 S32:   0.2574 S33:  -0.1485                       
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    92        A    97                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -4.2349  38.4622   8.4275              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3057 T22:   0.4392                                     
REMARK   3      T33:   0.4117 T12:  -0.0021                                     
REMARK   3      T13:  -0.0728 T23:  -0.0583                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  13.6324 L22:  27.1641                                     
REMARK   3      L33:  12.0583 L12:  12.7722                                     
REMARK   3      L13:  -3.8860 L23: -16.5397                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0895 S12:  -0.0713 S13:   0.2534                       
REMARK   3      S21:   0.9054 S22:  -0.3295 S23:  -0.3239                       
REMARK   3      S31:  -0.8146 S32:   0.2868 S33:   0.4190                       
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    98        A   107                          
REMARK   3    ORIGIN FOR THE GROUP (A): -13.8448  23.3924  -1.9236              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0411 T22:   0.1742                                     
REMARK   3      T33:   0.1836 T12:   0.0741                                     
REMARK   3      T13:   0.0459 T23:   0.1040                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.4421 L22:  10.5561                                     
REMARK   3      L33:   6.3536 L12:   1.7046                                     
REMARK   3      L13:  -0.8960 L23:   3.8652                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1315 S12:  -0.2499 S13:  -0.1979                       
REMARK   3      S21:  -0.0067 S22:  -0.0057 S23:  -0.2040                       
REMARK   3      S31:  -0.0555 S32:   0.3226 S33:   0.1372                       
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   108        A   158                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -9.1802   7.1651 -10.0861              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0648 T22:   0.0596                                     
REMARK   3      T33:   0.0862 T12:   0.0285                                     
REMARK   3      T13:  -0.0080 T23:   0.0324                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.4551 L22:   2.9049                                     
REMARK   3      L33:   2.2703 L12:   0.6934                                     
REMARK   3      L13:  -0.2042 L23:   0.4915                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0237 S12:   0.1318 S13:   0.1293                       
REMARK   3      S21:  -0.0107 S22:   0.0835 S23:   0.1073                       
REMARK   3      S31:  -0.0433 S32:  -0.1680 S33:  -0.0598                       
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   159        A   173                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -1.5733  13.9813  -7.9236              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1414 T22:   0.1247                                     
REMARK   3      T33:   0.1789 T12:   0.0124                                     
REMARK   3      T13:   0.0693 T23:   0.0394                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  11.5155 L22:   6.4309                                     
REMARK   3      L33:   8.5723 L12:   2.5040                                     
REMARK   3      L13:   2.4668 L23:   2.5800                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.4821 S12:  -0.6163 S13:   0.5355                       
REMARK   3      S21:  -0.0338 S22:  -0.3197 S23:  -0.5155                       
REMARK   3      S31:  -0.0717 S32:   0.3932 S33:  -0.1624                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   174        A   187                          
REMARK   3    ORIGIN FOR THE GROUP (A):   7.0813   9.3182   2.7252              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.8593 T22:   0.5724                                     
REMARK   3      T33:   0.4799 T12:   0.0187                                     
REMARK   3      T13:   0.1063 T23:  -0.0842                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.7865 L22:   5.1206                                     
REMARK   3      L33:  10.4082 L12:  -4.6897                                     
REMARK   3      L13:   2.4539 L23:   1.5095                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1783 S12:   0.1647 S13:   1.0255                       
REMARK   3      S21:  -0.5657 S22:   0.1420 S23:  -1.1436                       
REMARK   3      S31:  -1.4267 S32:   0.6706 S33:  -0.3203                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   188        A   198                          
REMARK   3    ORIGIN FOR THE GROUP (A):   4.8763   0.6687  -0.8918              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1411 T22:   0.1783                                     
REMARK   3      T33:   0.1688 T12:  -0.0027                                     
REMARK   3      T13:  -0.0706 T23:  -0.0551                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.6896 L22:   3.3147                                     
REMARK   3      L33:   5.6613 L12:   0.4491                                     
REMARK   3      L13:  -6.4415 L23:   0.5577                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3748 S12:  -1.0748 S13:   0.3192                       
REMARK   3      S21:   0.4453 S22:   0.0237 S23:  -0.4442                       
REMARK   3      S31:  -0.1974 S32:   0.9256 S33:  -0.3985                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   199        A   205                          
REMARK   3    ORIGIN FOR THE GROUP (A):  12.8164   5.8529  -7.6446              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.7269 T22:   0.8018                                     
REMARK   3      T33:   0.9912 T12:   0.0611                                     
REMARK   3      T13:  -0.0213 T23:  -0.0598                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.3122 L22:   4.9829                                     
REMARK   3      L33:  11.0835 L12:   2.5530                                     
REMARK   3      L13:  -3.8047 L23:  -7.4187                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2629 S12:  -0.6716 S13:  -0.2206                       
REMARK   3      S21:   0.3721 S22:  -1.1837 S23:  -0.5409                       
REMARK   3      S31:  -0.3974 S32:   1.9671 S33:   0.9209                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   206        A   223                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -4.5521  -1.0156  -8.3605              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0321 T22:   0.0304                                     
REMARK   3      T33:   0.0786 T12:   0.0138                                     
REMARK   3      T13:  -0.0207 T23:  -0.0304                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  10.6777 L22:   2.4590                                     
REMARK   3      L33:   2.9161 L12:  -0.0531                                     
REMARK   3      L13:  -0.6502 L23:  -0.0837                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0754 S12:  -0.0957 S13:  -0.1963                       
REMARK   3      S21:  -0.1018 S22:  -0.1589 S23:  -0.0254                       
REMARK   3      S31:   0.1517 S32:   0.0428 S33:   0.0836                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 15                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   224        A   274                          
REMARK   3    ORIGIN FOR THE GROUP (A):   8.9023  -9.8778  -2.8455              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1234 T22:   0.0557                                     
REMARK   3      T33:   0.1737 T12:   0.0095                                     
REMARK   3      T13:  -0.0131 T23:  -0.0187                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.1953 L22:   2.1424                                     
REMARK   3      L33:   1.5890 L12:   0.3301                                     
REMARK   3      L13:   1.6819 L23:  -0.2805                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0095 S12:   0.3644 S13:  -0.2558                       
REMARK   3      S21:  -0.2147 S22:   0.0911 S23:  -0.1201                       
REMARK   3      S31:   0.0595 S32:   0.1284 S33:  -0.1006                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 16                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   275        A   311                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -1.5623  -4.8797 -16.6042              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1511 T22:   0.1479                                     
REMARK   3      T33:   0.1248 T12:   0.0459                                     
REMARK   3      T13:   0.0245 T23:  -0.0445                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.9844 L22:   2.3944                                     
REMARK   3      L33:   1.3776 L12:   0.1407                                     
REMARK   3      L13:   0.6660 L23:  -0.2832                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1963 S12:   0.3709 S13:  -0.1559                       
REMARK   3      S21:  -0.1896 S22:  -0.1600 S23:  -0.2342                       
REMARK   3      S31:   0.0775 S32:   0.1209 S33:  -0.0363                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 17                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   312        A   328                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -2.7571  13.6988 -22.4254              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2540 T22:   0.3894                                     
REMARK   3      T33:   0.1549 T12:   0.0232                                     
REMARK   3      T13:   0.1178 T23:   0.1352                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.4161 L22:   9.4319                                     
REMARK   3      L33:   8.3329 L12:   4.8386                                     
REMARK   3      L13:   5.1191 L23:   5.5861                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.5516 S12:   1.0051 S13:   0.4538                       
REMARK   3      S21:  -1.2874 S22:   0.5729 S23:  -0.1483                       
REMARK   3      S31:  -0.6712 S32:   0.6538 S33:  -0.0213                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 18                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   329        A   338                          
REMARK   3    ORIGIN FOR THE GROUP (A):  10.4901  26.2025   1.1825              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4595 T22:   0.3368                                     
REMARK   3      T33:   0.6034 T12:  -0.0575                                     
REMARK   3      T13:  -0.0321 T23:  -0.0013                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.8481 L22:   0.9307                                     
REMARK   3      L33:  21.8634 L12:  -2.4621                                     
REMARK   3      L13:  -3.9614 L23:   1.7440                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1355 S12:  -0.3075 S13:   0.1927                       
REMARK   3      S21:   0.1064 S22:   0.1835 S23:   0.0317                       
REMARK   3      S31:   0.2405 S32:   0.0095 S33:  -0.0480                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 19                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   339        A   346                          
REMARK   3    ORIGIN FOR THE GROUP (A):   3.7973  33.6745   4.3403              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1644 T22:   0.4467                                     
REMARK   3      T33:   0.6945 T12:   0.0600                                     
REMARK   3      T13:  -0.1275 T23:  -0.1567                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  11.4140 L22:   7.2736                                     
REMARK   3      L33:   9.2633 L12:  -8.6861                                     
REMARK   3      L13:  -3.0182 L23:  -0.0606                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.5053 S12:  -0.7052 S13:   0.9752                       
REMARK   3      S21:   0.5948 S22:   0.3218 S23:  -0.8582                       
REMARK   3      S31:  -0.7550 S32:   0.6792 S33:   0.1834                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 20                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   347        A   356                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -6.2973  37.5987  -5.6284              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.6508 T22:   0.3879                                     
REMARK   3      T33:   2.2891 T12:   0.0290                                     
REMARK   3      T13:   0.5523 T23:   0.5442                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.8601 L22:   4.5473                                     
REMARK   3      L33:   6.5126 L12:  -5.3934                                     
REMARK   3      L13:   5.3740 L23:  -2.1520                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1781 S12:   0.6275 S13:   3.4570                       
REMARK   3      S21:  -0.5160 S22:  -0.7402 S23:  -3.1770                       
REMARK   3      S31:  -1.1890 S32:  -0.2438 S33:   0.9183                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 21                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B     8        B    34                          
REMARK   3    ORIGIN FOR THE GROUP (A):  27.8984 -18.7815 -23.9101              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1302 T22:   0.2601                                     
REMARK   3      T33:   0.2119 T12:   0.0488                                     
REMARK   3      T13:  -0.0385 T23:   0.0259                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.9200 L22:   6.6319                                     
REMARK   3      L33:   5.3652 L12:   0.8020                                     
REMARK   3      L13:  -1.1658 L23:   0.6987                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2753 S12:  -0.4831 S13:  -0.2226                       
REMARK   3      S21:   0.3104 S22:   0.0470 S23:   0.1493                       
REMARK   3      S31:  -0.1194 S32:  -0.0764 S33:   0.2282                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 22                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B    35        B    59                          
REMARK   3    ORIGIN FOR THE GROUP (A):  25.1006 -19.9098 -29.2519              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0809 T22:   0.1597                                     
REMARK   3      T33:   0.1112 T12:   0.0026                                     
REMARK   3      T13:  -0.0470 T23:   0.0233                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.4666 L22:   5.6885                                     
REMARK   3      L33:   5.8126 L12:  -0.1581                                     
REMARK   3      L13:  -0.8848 L23:  -1.8573                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0286 S12:   0.0492 S13:   0.0866                       
REMARK   3      S21:   0.0690 S22:  -0.0014 S23:   0.0418                       
REMARK   3      S31:  -0.0435 S32:  -0.3057 S33:  -0.0272                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 23                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B    60        B    75                          
REMARK   3    ORIGIN FOR THE GROUP (A):   7.9791 -18.4013 -31.8696              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2004 T22:   0.2321                                     
REMARK   3      T33:   0.3164 T12:   0.0274                                     
REMARK   3      T13:  -0.0109 T23:   0.0065                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.0237 L22:   2.6515                                     
REMARK   3      L33:  20.3552 L12:  -1.9199                                     
REMARK   3      L13:  -6.1239 L23:   2.7572                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0646 S12:  -0.2104 S13:   0.1395                       
REMARK   3      S21:   0.0152 S22:  -0.0437 S23:   0.5066                       
REMARK   3      S31:  -0.3878 S32:  -0.9073 S33:  -0.0209                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 24                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B    76        B    92                          
REMARK   3    ORIGIN FOR THE GROUP (A):  17.9580 -22.1065 -36.7679              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1370 T22:   0.2185                                     
REMARK   3      T33:   0.2277 T12:  -0.0680                                     
REMARK   3      T13:  -0.0710 T23:   0.0253                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.4891 L22:   8.8398                                     
REMARK   3      L33:  15.1339 L12:  -3.1045                                     
REMARK   3      L13:   2.4647 L23: -10.2132                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0779 S12:  -0.0090 S13:  -0.0916                       
REMARK   3      S21:  -0.2896 S22:  -0.0458 S23:   0.0627                       
REMARK   3      S31:   0.5470 S32:   0.0757 S33:  -0.0321                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 25                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B    93        B    97                          
REMARK   3    ORIGIN FOR THE GROUP (A):  13.8801 -30.0117 -18.8414              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3394 T22:   0.4855                                     
REMARK   3      T33:   0.4826 T12:  -0.0799                                     
REMARK   3      T13:   0.0053 T23:   0.1909                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.5930 L22:  26.0491                                     
REMARK   3      L33:   7.5484 L12:  -3.5009                                     
REMARK   3      L13:  -6.0070 L23:  -1.3411                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2619 S12:   0.4143 S13:   0.3263                       
REMARK   3      S21:   1.0272 S22:   0.7932 S23:   0.3698                       
REMARK   3      S31:   0.0812 S32:  -0.7125 S33:  -0.5313                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 26                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B    98        B   116                          
REMARK   3    ORIGIN FOR THE GROUP (A):  24.1470  -8.2805 -33.9045              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1805 T22:   0.3751                                     
REMARK   3      T33:   0.1730 T12:  -0.1029                                     
REMARK   3      T13:  -0.0056 T23:  -0.0512                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2629 L22:  12.7292                                     
REMARK   3      L33:   2.1958 L12:   0.1412                                     
REMARK   3      L13:  -0.1325 L23:  -5.1618                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0213 S12:  -0.1909 S13:   0.0566                       
REMARK   3      S21:   0.6325 S22:   0.0561 S23:  -0.0649                       
REMARK   3      S31:  -0.3456 S32:   0.1456 S33:  -0.0348                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 27                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   117        B   122                          
REMARK   3    ORIGIN FOR THE GROUP (A):  28.3224   5.5689 -46.0613              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2559 T22:   0.3029                                     
REMARK   3      T33:   0.4188 T12:  -0.0211                                     
REMARK   3      T13:   0.0384 T23:   0.0125                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.2121 L22:   4.7842                                     
REMARK   3      L33:  35.9752 L12:   5.0147                                     
REMARK   3      L13:   8.1096 L23:  12.0789                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2212 S12:  -0.0250 S13:   0.2448                       
REMARK   3      S21:   0.1920 S22:   0.0811 S23:  -0.0888                       
REMARK   3      S31:   0.5132 S32:   0.3361 S33:  -0.3023                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 28                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   123        B   168                          
REMARK   3    ORIGIN FOR THE GROUP (A):  15.9326  -6.7045 -43.9551              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0792 T22:   0.1387                                     
REMARK   3      T33:   0.0574 T12:  -0.0080                                     
REMARK   3      T13:   0.0022 T23:  -0.0012                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.2678 L22:   4.1311                                     
REMARK   3      L33:   4.3259 L12:   0.2573                                     
REMARK   3      L13:   0.7306 L23:  -0.6828                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2049 S12:  -0.1636 S13:  -0.1663                       
REMARK   3      S21:   0.1228 S22:  -0.0883 S23:  -0.1043                       
REMARK   3      S31:  -0.0212 S32:   0.2057 S33:  -0.1165                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 29                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   169        B   174                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -1.6911 -10.0207 -41.7181              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4355 T22:   0.2882                                     
REMARK   3      T33:   0.4183 T12:  -0.1142                                     
REMARK   3      T13:  -0.0116 T23:   0.1078                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  37.5992 L22:   3.7014                                     
REMARK   3      L33:  12.9939 L12:  -8.9888                                     
REMARK   3      L13:   6.2398 L23:   2.7865                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1592 S12:   1.1591 S13:   0.7079                       
REMARK   3      S21:  -0.3755 S22:  -0.4588 S23:  -0.0430                       
REMARK   3      S31:  -0.7313 S32:  -0.4689 S33:   0.2996                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 30                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   187        B   198                          
REMARK   3    ORIGIN FOR THE GROUP (A):   4.5042   4.7224 -36.1175              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4133 T22:   0.5043                                     
REMARK   3      T33:   0.3292 T12:   0.1390                                     
REMARK   3      T13:   0.0806 T23:   0.0910                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  13.1355 L22:   5.2412                                     
REMARK   3      L33:  10.5224 L12:   6.1825                                     
REMARK   3      L13:   0.5021 L23:   5.1811                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3396 S12:  -1.5096 S13:   0.1897                       
REMARK   3      S21:   0.7113 S22:  -0.9338 S23:   0.3635                       
REMARK   3      S31:   1.1269 S32:  -0.6046 S33:   0.5943                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 31                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   199        B   204                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -4.2069  -0.1461 -40.3224              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.7714 T22:   0.8249                                     
REMARK   3      T33:   0.6570 T12:   0.1341                                     
REMARK   3      T13:  -0.0607 T23:  -0.1281                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1452 L22:   2.6774                                     
REMARK   3      L33:   0.0107 L12:  -0.5654                                     
REMARK   3      L13:  -0.0339 L23:   0.1358                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1538 S12:  -0.1385 S13:   0.1658                       
REMARK   3      S21:   0.1847 S22:   0.2290 S23:  -0.5417                       
REMARK   3      S31:   0.0096 S32:   0.0338 S33:  -0.0752                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 32                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   205        B   215                          
REMARK   3    ORIGIN FOR THE GROUP (A):   7.7153   0.2002 -45.0347              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0906 T22:   0.1409                                     
REMARK   3      T33:   0.1611 T12:   0.0029                                     
REMARK   3      T13:   0.0421 T23:  -0.0103                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.8697 L22:   4.8994                                     
REMARK   3      L33:   2.1507 L12:  -0.9094                                     
REMARK   3      L13:  -1.2392 L23:   0.0646                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0781 S12:  -0.1581 S13:  -0.1365                       
REMARK   3      S21:  -0.0260 S22:  -0.1621 S23:   0.5547                       
REMARK   3      S31:  -0.1044 S32:   0.3284 S33:   0.0839                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 33                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   216        B   248                          
REMARK   3    ORIGIN FOR THE GROUP (A):   8.1493  12.5233 -39.7484              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2516 T22:   0.4022                                     
REMARK   3      T33:   0.2890 T12:  -0.0629                                     
REMARK   3      T13:   0.0359 T23:  -0.1409                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.1676 L22:   3.2368                                     
REMARK   3      L33:   4.3912 L12:  -2.9778                                     
REMARK   3      L13:  -1.8652 L23:  -0.4954                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1533 S12:  -0.2816 S13:   0.2562                       
REMARK   3      S21:  -0.0260 S22:   0.1056 S23:   0.0384                       
REMARK   3      S31:  -0.2904 S32:  -0.1341 S33:  -0.2589                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 34                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   249        B   261                          
REMARK   3    ORIGIN FOR THE GROUP (A): -10.2266  11.0104 -40.9115              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3277 T22:   0.3421                                     
REMARK   3      T33:   0.3975 T12:   0.0288                                     
REMARK   3      T13:   0.0031 T23:  -0.0710                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.3597 L22:   8.1119                                     
REMARK   3      L33:   8.7705 L12:   3.2618                                     
REMARK   3      L13:  -0.1230 L23:   1.6737                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3902 S12:   0.9648 S13:   0.3631                       
REMARK   3      S21:  -0.7913 S22:  -0.0192 S23:   0.6008                       
REMARK   3      S31:  -0.3609 S32:  -0.5858 S33:   0.4094                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 35                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   262        B   272                          
REMARK   3    ORIGIN FOR THE GROUP (A):   0.5115  20.2878 -43.1056              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3930 T22:   0.4276                                     
REMARK   3      T33:   0.4079 T12:   0.0527                                     
REMARK   3      T13:   0.1493 T23:  -0.0092                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  13.8736 L22:   4.4444                                     
REMARK   3      L33:   4.8499 L12:   5.4409                                     
REMARK   3      L13:  -5.5904 L23:  -4.6369                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3601 S12:  -0.1985 S13:   0.3810                       
REMARK   3      S21:   0.4739 S22:  -0.0612 S23:   0.2432                       
REMARK   3      S31:  -0.5546 S32:   0.0289 S33:  -0.2989                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 36                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   273        B   285                          
REMARK   3    ORIGIN FOR THE GROUP (A):  18.0022  13.9021 -51.5395              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4451 T22:   0.3394                                     
REMARK   3      T33:   0.1160 T12:  -0.1987                                     
REMARK   3      T13:   0.0815 T23:   0.0538                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  13.9111 L22:   6.3694                                     
REMARK   3      L33:   0.8451 L12:   4.5702                                     
REMARK   3      L13:   2.6806 L23:  -0.2964                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1800 S12:  -0.2947 S13:   0.5148                       
REMARK   3      S21:  -0.0725 S22:   0.1047 S23:   0.1763                       
REMARK   3      S31:  -0.1658 S32:  -0.0209 S33:   0.0753                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 37                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   286        B   310                          
REMARK   3    ORIGIN FOR THE GROUP (A):   7.6958   3.5886 -53.2645              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1655 T22:   0.2692                                     
REMARK   3      T33:   0.1104 T12:   0.0060                                     
REMARK   3      T13:   0.0135 T23:   0.0100                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.9347 L22:   6.5021                                     
REMARK   3      L33:   1.7309 L12:  -2.6889                                     
REMARK   3      L13:  -1.9703 L23:   1.2215                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2756 S12:   0.0831 S13:   0.1679                       
REMARK   3      S21:  -0.1350 S22:  -0.1467 S23:   0.5455                       
REMARK   3      S31:  -0.3056 S32:  -0.1257 S33:  -0.1289                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 38                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   311        B   328                          
REMARK   3    ORIGIN FOR THE GROUP (A):  13.1032 -12.2408 -54.0384              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1578 T22:   0.2215                                     
REMARK   3      T33:   0.1710 T12:  -0.0204                                     
REMARK   3      T13:   0.0118 T23:  -0.0682                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.6068 L22:   2.6662                                     
REMARK   3      L33:   5.9872 L12:  -1.5244                                     
REMARK   3      L13:  -1.1059 L23:  -0.2479                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0325 S12:   0.2148 S13:  -0.3084                       
REMARK   3      S21:  -0.3125 S22:  -0.1159 S23:   0.0535                       
REMARK   3      S31:   0.5779 S32:  -0.2588 S33:   0.1484                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 39                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   329        B   339                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -0.3847 -20.8108 -27.8323              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4184 T22:   0.4646                                     
REMARK   3      T33:   0.5583 T12:  -0.0770                                     
REMARK   3      T13:   0.0139 T23:   0.0521                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.8670 L22:   1.8037                                     
REMARK   3      L33:  20.7884 L12:  -2.6231                                     
REMARK   3      L13:   3.1617 L23:  -1.5101                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0038 S12:   0.1203 S13:   0.4154                       
REMARK   3      S21:   0.0019 S22:  -0.0778 S23:  -0.2874                       
REMARK   3      S31:  -0.2404 S32:   1.1802 S33:   0.0816                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 40                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   340        B   356                          
REMARK   3    ORIGIN FOR THE GROUP (A):  11.4051 -29.8725 -29.7337              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2686 T22:   0.3805                                     
REMARK   3      T33:   0.3798 T12:  -0.0854                                     
REMARK   3      T13:  -0.0216 T23:   0.0616                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.7435 L22:  10.4483                                     
REMARK   3      L33:   5.2571 L12:  -2.4778                                     
REMARK   3      L13:   0.5482 L23:  -1.3448                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0650 S12:   0.0150 S13:  -0.4953                       
REMARK   3      S21:  -0.2652 S22:   0.4790 S23:   0.2039                       
REMARK   3      S31:   0.7929 S32:  -0.4775 S33:  -0.5440                       
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 4N4S COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 18-OCT-13.                  
REMARK 100 THE RCSB ID CODE IS RCSB082751.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 09-JUL-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 9.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SSRL                               
REMARK 200  BEAMLINE                       : BL12-2                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97950                            
REMARK 200  MONOCHROMATOR                  : LIQUID NITROGEN-COOLED DOUBLE      
REMARK 200                                   CRYSTAL SI(111)                    
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 6M                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 27949                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.200                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 67.880                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 79.8                               
REMARK 200  DATA REDUNDANCY                : 1.800                              
REMARK 200  R MERGE                    (I) : 0.10900                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 4.2000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.20                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.32                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 82.1                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 1.80                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.28600                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.500                              
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 3QYW                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 42.88                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.15                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 100 MM CHES, PH 9.5, 30% PEG3000,        
REMARK 280  VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 295K                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1                              
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     SER A     0                                                      
REMARK 465     ASN A     1                                                      
REMARK 465     ALA A     2                                                      
REMARK 465     ALA A     3                                                      
REMARK 465     ALA A     4                                                      
REMARK 465     ALA A     5                                                      
REMARK 465     ALA A     6                                                      
REMARK 465     ALA A     7                                                      
REMARK 465     HIS A   176                                                      
REMARK 465     ASP A   177                                                      
REMARK 465     HIS A   178                                                      
REMARK 465     THR A   179                                                      
REMARK 465     GLY A   180                                                      
REMARK 465     PHE A   181                                                      
REMARK 465     LEU A   182                                                      
REMARK 465     ARG A   357                                                      
REMARK 465     SER A   358                                                      
REMARK 465     SER B     0                                                      
REMARK 465     ASN B     1                                                      
REMARK 465     ALA B     2                                                      
REMARK 465     ALA B     3                                                      
REMARK 465     ALA B     4                                                      
REMARK 465     ALA B     5                                                      
REMARK 465     ALA B     6                                                      
REMARK 465     ALA B     7                                                      
REMARK 465     ASP B   175                                                      
REMARK 465     HIS B   176                                                      
REMARK 465     ASP B   177                                                      
REMARK 465     HIS B   178                                                      
REMARK 465     THR B   179                                                      
REMARK 465     GLY B   180                                                      
REMARK 465     PHE B   181                                                      
REMARK 465     LEU B   182                                                      
REMARK 465     THR B   183                                                      
REMARK 465     GLU B   184                                                      
REMARK 465     TYR B   185                                                      
REMARK 465     VAL B   186                                                      
REMARK 465     ARG B   357                                                      
REMARK 465     SER B   358                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     ARG A  65    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS A  97    CG   CD   CE   NZ                                   
REMARK 470     ASP A 335    CG   OD1  OD2                                       
REMARK 470     GLU B  58    CG   CD   OE1  OE2                                  
REMARK 470     ARG B 275    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     GLU B 312    CG   CD   OE1  OE2                                  
REMARK 470     ASP B 335    CG   OD1  OD2                                       
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    MET A  96       96.26    -62.69                                   
REMARK 500    ASP A 147       38.99   -157.78                                   
REMARK 500    ASP A 165       89.49     66.69                                   
REMARK 500    ASN A 199     -132.38   -162.95                                   
REMARK 500    LYS A 201       83.18    -65.46                                   
REMARK 500    TYR A 203      -79.27    -18.62                                   
REMARK 500    LEU A 292       51.63    -94.08                                   
REMARK 500    ASP A 316       81.85   -160.88                                   
REMARK 500    LYS A 338      -53.77    -18.94                                   
REMARK 500    PRO A 354      117.58    -36.68                                   
REMARK 500    MET B  96       96.21    -62.41                                   
REMARK 500    ASP B 147       40.07   -156.31                                   
REMARK 500    ASP B 165       88.97     66.96                                   
REMARK 500    ASN B 199     -133.02   -160.09                                   
REMARK 500    LYS B 201       84.42    -67.97                                   
REMARK 500    LEU B 292       51.30    -93.44                                   
REMARK 500    ASP B 316       82.24   -159.50                                   
REMARK 500    LYS B 338      -54.03    -18.34                                   
REMARK 500    PRO B 354      117.25    -34.85                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR                        
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE                                    
REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN                            
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE                   
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500  M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                 
REMARK 500    TYR B 203        22.5      L          L   OUTSIDE RANGE           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 2H1 A 401                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 2H1 B 401                 
DBREF  4N4S A    2   358  UNP    P63086   MK01_RAT         2    358             
DBREF  4N4S B    2   358  UNP    P63086   MK01_RAT         2    358             
SEQADV 4N4S SER A    0  UNP  P63086              EXPRESSION TAG                 
SEQADV 4N4S ASN A    1  UNP  P63086              EXPRESSION TAG                 
SEQADV 4N4S ALA A  103  UNP  P63086    GLN   103 ENGINEERED MUTATION            
SEQADV 4N4S LEU A  164  UNP  P63086    CYS   164 ENGINEERED MUTATION            
SEQADV 4N4S SER B    0  UNP  P63086              EXPRESSION TAG                 
SEQADV 4N4S ASN B    1  UNP  P63086              EXPRESSION TAG                 
SEQADV 4N4S ALA B  103  UNP  P63086    GLN   103 ENGINEERED MUTATION            
SEQADV 4N4S LEU B  164  UNP  P63086    CYS   164 ENGINEERED MUTATION            
SEQRES   1 A  359  SER ASN ALA ALA ALA ALA ALA ALA GLY PRO GLU MET VAL          
SEQRES   2 A  359  ARG GLY GLN VAL PHE ASP VAL GLY PRO ARG TYR THR ASN          
SEQRES   3 A  359  LEU SER TYR ILE GLY GLU GLY ALA TYR GLY MET VAL CYS          
SEQRES   4 A  359  SER ALA TYR ASP ASN LEU ASN LYS VAL ARG VAL ALA ILE          
SEQRES   5 A  359  LYS LYS ILE SER PRO PHE GLU HIS GLN THR TYR CYS GLN          
SEQRES   6 A  359  ARG THR LEU ARG GLU ILE LYS ILE LEU LEU ARG PHE ARG          
SEQRES   7 A  359  HIS GLU ASN ILE ILE GLY ILE ASN ASP ILE ILE ARG ALA          
SEQRES   8 A  359  PRO THR ILE GLU GLN MET LYS ASP VAL TYR ILE VAL ALA          
SEQRES   9 A  359  ASP LEU MET GLU THR ASP LEU TYR LYS LEU LEU LYS THR          
SEQRES  10 A  359  GLN HIS LEU SER ASN ASP HIS ILE CYS TYR PHE LEU TYR          
SEQRES  11 A  359  GLN ILE LEU ARG GLY LEU LYS TYR ILE HIS SER ALA ASN          
SEQRES  12 A  359  VAL LEU HIS ARG ASP LEU LYS PRO SER ASN LEU LEU LEU          
SEQRES  13 A  359  ASN THR THR CYS ASP LEU LYS ILE LEU ASP PHE GLY LEU          
SEQRES  14 A  359  ALA ARG VAL ALA ASP PRO ASP HIS ASP HIS THR GLY PHE          
SEQRES  15 A  359  LEU THR GLU TYR VAL ALA THR ARG TRP TYR ARG ALA PRO          
SEQRES  16 A  359  GLU ILE MET LEU ASN SER LYS GLY TYR THR LYS SER ILE          
SEQRES  17 A  359  ASP ILE TRP SER VAL GLY CYS ILE LEU ALA GLU MET LEU          
SEQRES  18 A  359  SER ASN ARG PRO ILE PHE PRO GLY LYS HIS TYR LEU ASP          
SEQRES  19 A  359  GLN LEU ASN HIS ILE LEU GLY ILE LEU GLY SER PRO SER          
SEQRES  20 A  359  GLN GLU ASP LEU ASN CYS ILE ILE ASN LEU LYS ALA ARG          
SEQRES  21 A  359  ASN TYR LEU LEU SER LEU PRO HIS LYS ASN LYS VAL PRO          
SEQRES  22 A  359  TRP ASN ARG LEU PHE PRO ASN ALA ASP SER LYS ALA LEU          
SEQRES  23 A  359  ASP LEU LEU ASP LYS MET LEU THR PHE ASN PRO HIS LYS          
SEQRES  24 A  359  ARG ILE GLU VAL GLU GLN ALA LEU ALA HIS PRO TYR LEU          
SEQRES  25 A  359  GLU GLN TYR TYR ASP PRO SER ASP GLU PRO ILE ALA GLU          
SEQRES  26 A  359  ALA PRO PHE LYS PHE ASP MET GLU LEU ASP ASP LEU PRO          
SEQRES  27 A  359  LYS GLU LYS LEU LYS GLU LEU ILE PHE GLU GLU THR ALA          
SEQRES  28 A  359  ARG PHE GLN PRO GLY TYR ARG SER                              
SEQRES   1 B  359  SER ASN ALA ALA ALA ALA ALA ALA GLY PRO GLU MET VAL          
SEQRES   2 B  359  ARG GLY GLN VAL PHE ASP VAL GLY PRO ARG TYR THR ASN          
SEQRES   3 B  359  LEU SER TYR ILE GLY GLU GLY ALA TYR GLY MET VAL CYS          
SEQRES   4 B  359  SER ALA TYR ASP ASN LEU ASN LYS VAL ARG VAL ALA ILE          
SEQRES   5 B  359  LYS LYS ILE SER PRO PHE GLU HIS GLN THR TYR CYS GLN          
SEQRES   6 B  359  ARG THR LEU ARG GLU ILE LYS ILE LEU LEU ARG PHE ARG          
SEQRES   7 B  359  HIS GLU ASN ILE ILE GLY ILE ASN ASP ILE ILE ARG ALA          
SEQRES   8 B  359  PRO THR ILE GLU GLN MET LYS ASP VAL TYR ILE VAL ALA          
SEQRES   9 B  359  ASP LEU MET GLU THR ASP LEU TYR LYS LEU LEU LYS THR          
SEQRES  10 B  359  GLN HIS LEU SER ASN ASP HIS ILE CYS TYR PHE LEU TYR          
SEQRES  11 B  359  GLN ILE LEU ARG GLY LEU LYS TYR ILE HIS SER ALA ASN          
SEQRES  12 B  359  VAL LEU HIS ARG ASP LEU LYS PRO SER ASN LEU LEU LEU          
SEQRES  13 B  359  ASN THR THR CYS ASP LEU LYS ILE LEU ASP PHE GLY LEU          
SEQRES  14 B  359  ALA ARG VAL ALA ASP PRO ASP HIS ASP HIS THR GLY PHE          
SEQRES  15 B  359  LEU THR GLU TYR VAL ALA THR ARG TRP TYR ARG ALA PRO          
SEQRES  16 B  359  GLU ILE MET LEU ASN SER LYS GLY TYR THR LYS SER ILE          
SEQRES  17 B  359  ASP ILE TRP SER VAL GLY CYS ILE LEU ALA GLU MET LEU          
SEQRES  18 B  359  SER ASN ARG PRO ILE PHE PRO GLY LYS HIS TYR LEU ASP          
SEQRES  19 B  359  GLN LEU ASN HIS ILE LEU GLY ILE LEU GLY SER PRO SER          
SEQRES  20 B  359  GLN GLU ASP LEU ASN CYS ILE ILE ASN LEU LYS ALA ARG          
SEQRES  21 B  359  ASN TYR LEU LEU SER LEU PRO HIS LYS ASN LYS VAL PRO          
SEQRES  22 B  359  TRP ASN ARG LEU PHE PRO ASN ALA ASP SER LYS ALA LEU          
SEQRES  23 B  359  ASP LEU LEU ASP LYS MET LEU THR PHE ASN PRO HIS LYS          
SEQRES  24 B  359  ARG ILE GLU VAL GLU GLN ALA LEU ALA HIS PRO TYR LEU          
SEQRES  25 B  359  GLU GLN TYR TYR ASP PRO SER ASP GLU PRO ILE ALA GLU          
SEQRES  26 B  359  ALA PRO PHE LYS PHE ASP MET GLU LEU ASP ASP LEU PRO          
SEQRES  27 B  359  LYS GLU LYS LEU LYS GLU LEU ILE PHE GLU GLU THR ALA          
SEQRES  28 B  359  ARG PHE GLN PRO GLY TYR ARG SER                              
HET    2H1  A 401      32                                                       
HET    2H1  B 401      32                                                       
HETNAM     2H1 3-[2-(BENZYLOXY)-8-METHYLQUINOLIN-6-YL]-1-(PROPAN-2-             
HETNAM   2 2H1  YL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE                         
FORMUL   3  2H1    2(C25 H24 N6 O)                                              
FORMUL   5  HOH   *83(H2 O)                                                     
HELIX    1   1 HIS A   59  PHE A   76  1                                  18    
HELIX    2   2 LEU A  110  GLN A  117  1                                   8    
HELIX    3   3 SER A  120  ALA A  141  1                                  22    
HELIX    4   4 LYS A  149  SER A  151  5                                   3    
HELIX    5   5 ALA A  193  ASN A  199  1                                   7    
HELIX    6   6 LYS A  205  ASN A  222  1                                  18    
HELIX    7   7 HIS A  230  GLY A  243  1                                  14    
HELIX    8   8 SER A  246  ASN A  251  1                                   6    
HELIX    9   9 ASN A  255  LEU A  265  1                                  11    
HELIX   10  10 PRO A  272  PHE A  277  1                                   6    
HELIX   11  11 ASP A  281  LEU A  292  1                                  12    
HELIX   12  12 GLU A  301  ALA A  307  1                                   7    
HELIX   13  13 HIS A  308  GLU A  312  5                                   5    
HELIX   14  14 ASP A  316  GLU A  320  5                                   5    
HELIX   15  15 ASP A  330  ASP A  334  5                                   5    
HELIX   16  16 PRO A  337  THR A  349  1                                  13    
HELIX   17  17 ALA A  350  GLN A  353  5                                   4    
HELIX   18  18 HIS B   59  PHE B   76  1                                  18    
HELIX   19  19 LEU B  110  GLN B  117  1                                   8    
HELIX   20  20 SER B  120  ALA B  141  1                                  22    
HELIX   21  21 LYS B  149  SER B  151  5                                   3    
HELIX   22  22 ALA B  193  ASN B  199  1                                   7    
HELIX   23  23 LYS B  205  ASN B  222  1                                  18    
HELIX   24  24 HIS B  230  GLY B  243  1                                  14    
HELIX   25  25 SER B  246  ASN B  251  1                                   6    
HELIX   26  26 ASN B  255  LEU B  265  1                                  11    
HELIX   27  27 PRO B  272  PHE B  277  1                                   6    
HELIX   28  28 ASP B  281  LEU B  292  1                                  12    
HELIX   29  29 GLU B  301  ALA B  307  1                                   7    
HELIX   30  30 HIS B  308  GLU B  312  5                                   5    
HELIX   31  31 ASP B  316  GLU B  320  5                                   5    
HELIX   32  32 ASP B  330  ASP B  334  5                                   5    
HELIX   33  33 PRO B  337  THR B  349  1                                  13    
HELIX   34  34 ALA B  350  GLN B  353  5                                   4    
SHEET    1   A 2 GLU A  10  VAL A  12  0                                        
SHEET    2   A 2 GLN A  15  PHE A  17 -1  O  GLN A  15   N  VAL A  12           
SHEET    1   B 5 TYR A  23  GLU A  31  0                                        
SHEET    2   B 5 MET A  36  ASP A  42 -1  O  VAL A  37   N  GLY A  30           
SHEET    3   B 5 VAL A  47  ILE A  54 -1  O  VAL A  49   N  ALA A  40           
SHEET    4   B 5 VAL A  99  ASP A 104 -1  O  ALA A 103   N  ALA A  50           
SHEET    5   B 5 ASP A  86  ILE A  88 -1  N  ASP A  86   O  VAL A 102           
SHEET    1   C 3 THR A 108  ASP A 109  0                                        
SHEET    2   C 3 LEU A 153  LEU A 155 -1  O  LEU A 155   N  THR A 108           
SHEET    3   C 3 LEU A 161  ILE A 163 -1  O  LYS A 162   N  LEU A 154           
SHEET    1   D 2 VAL A 143  LEU A 144  0                                        
SHEET    2   D 2 ARG A 170  VAL A 171 -1  O  ARG A 170   N  LEU A 144           
SHEET    1   E 2 GLU B  10  VAL B  12  0                                        
SHEET    2   E 2 GLN B  15  PHE B  17 -1  O  GLN B  15   N  VAL B  12           
SHEET    1   F 5 TYR B  23  GLU B  31  0                                        
SHEET    2   F 5 MET B  36  ASP B  42 -1  O  VAL B  37   N  GLY B  30           
SHEET    3   F 5 VAL B  47  ILE B  54 -1  O  VAL B  49   N  ALA B  40           
SHEET    4   F 5 VAL B  99  ASP B 104 -1  O  ALA B 103   N  ALA B  50           
SHEET    5   F 5 ASP B  86  ILE B  88 -1  N  ASP B  86   O  VAL B 102           
SHEET    1   G 3 THR B 108  ASP B 109  0                                        
SHEET    2   G 3 LEU B 153  LEU B 155 -1  O  LEU B 155   N  THR B 108           
SHEET    3   G 3 LEU B 161  ILE B 163 -1  O  LYS B 162   N  LEU B 154           
SHEET    1   H 2 VAL B 143  LEU B 144  0                                        
SHEET    2   H 2 ARG B 170  VAL B 171 -1  O  ARG B 170   N  LEU B 144           
CISPEP   1 GLY A   20    PRO A   21          0         2.29                     
CISPEP   2 GLY B   20    PRO B   21          0         3.04                     
SITE     1 AC1 10 ALA A  50  LYS A  52  ILE A  54  ILE A  70                    
SITE     2 AC1 10 ILE A  82  ILE A 101  ASP A 104  MET A 106                    
SITE     3 AC1 10 LEU A 154  LEU A 164                                          
SITE     1 AC2  9 ILE B  29  ALA B  50  ILE B  54  LEU B  73                    
SITE     2 AC2  9 ILE B  82  ILE B 101  ASP B 104  MET B 106                    
SITE     3 AC2  9 LEU B 154                                                     
CRYST1   46.090   57.630   68.000  86.57  88.98  81.05 P 1           2          
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      0.021697 -0.003417 -0.000189        0.00000                         
SCALE2      0.000000  0.017566 -0.001017        0.00000                         
SCALE3      0.000000  0.000000  0.014733        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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