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    HEADER    SIGNALING PROTEIN                       30-AUG-10   3ONW              
    TITLE     STRUCTURE OF A G-ALPHA-I1 MUTANT WITH ENHANCED AFFINITY FOR THE RGS14 
    TITLE    2 GOLOCO MOTIF.                                                        
    COMPND    MOL_ID: 1;                                                            
    COMPND   2 MOLECULE: GUANINE NUCLEOTIDE-BINDING PROTEIN G(I) SUBUNIT ALPHA-1;   
    COMPND   3 CHAIN: A, B;                                                         
    COMPND   4 SYNONYM: ADENYLATE CYCLASE-INHIBITING G ALPHA PROTEIN;               
    COMPND   5 EC: 3.6.5.1;                                                         
    COMPND   6 ENGINEERED: YES;                                                     
    COMPND   7 MUTATION: YES;                                                       
    COMPND   8 MOL_ID: 2;                                                           
    COMPND   9 MOLECULE: REGULATOR OF G-PROTEIN SIGNALING 14;                       
    COMPND  10 CHAIN: C, D;                                                         
    COMPND  11 SYNONYM: RGS14;                                                      
    COMPND  12 ENGINEERED: YES                                                      
    SOURCE    MOL_ID: 1;                                                            
    SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
    SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
    SOURCE   4 ORGANISM_TAXID: 9606;                                                
    SOURCE   5 GENE: GNAI1;                                                         
    SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
    SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
    SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
    SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
    SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PLICHIS;                                  
    SOURCE  11 MOL_ID: 2;                                                           
    SOURCE  12 SYNTHETIC: YES;                                                      
    SOURCE  13 OTHER_DETAILS: THE RGS14 GOLOCO MOTIF PEPTIDE WAS SYNTHESIZED        
    SOURCE  14 ACCORDING TO THE HUMAN RGS14 SEQUENCE, IDENTICAL TO THAT USED IN PDB 
    SOURCE  15 ENTRIES 1KJY AND 2OM2.                                               
    KEYWDS    RGS14 GOLOCO, ROSETTA, PROTEIN DESIGN, AFFINITY ENHANCEMENT, RAS-LIKE 
    KEYWDS   2 DOMAIN, ALL-HELICAL DOMAIN, GOLOCO MOTIF, ARGININE FINGER, SIGNALING 
    KEYWDS   3 PROTEIN, LIPOPROTEIN, TRANSDUCER, GUANINE NUCLEOTIDE DISSOCIATION    
    KEYWDS   4 INHIBITOR, GTP BINDING, NUCLEOTIDE BINDING, ADP-RIBOSYLATION         
    EXPDTA    X-RAY DIFFRACTION                                                     
    AUTHOR    D.BOSCH,A.J.KIMPLE,D.W.SAMMOND,M.J.MILEY,M.MACHIUS,B.KUHLMAN,         
    AUTHOR   2 F.S.WILLARD,D.P.SIDEROVSKI                                           
    REVDAT   2   05-JAN-11 3ONW    1       JRNL                                     
    REVDAT   1   24-NOV-10 3ONW    0                                                
    JRNL        AUTH   D.E.BOSCH,A.J.KIMPLE,D.W.SAMMOND,R.E.MULLER,M.J.MILEY,       
    JRNL        AUTH 2 M.MACHIUS,B.KUHLMAN,F.S.WILLARD,D.P.SIDEROVSKI               
    JRNL        TITL   STRUCTURAL DETERMINANTS OF AFFINITY ENHANCEMENT BETWEEN      
    JRNL        TITL 2 GOLOCO MOTIFS AND G-PROTEIN ALPHA SUBUNIT MUTANTS.           
    JRNL        REF    J.BIOL.CHEM.                               2010              
    JRNL        REFN                   ESSN 1083-351X                               
    JRNL        PMID   21115486                                                     
    JRNL        DOI    10.1074/JBC.M110.190496                                      
    REMARK   1                                                                      
    REMARK   1 REFERENCE 1                                                          
    REMARK   1  AUTH   D.W.SAMMOND,Z.M.ELETR,C.PURBECK,R.J.KIMPLE,D.P.SIDEROVSKI,   
    REMARK   1  AUTH 2 B.KUHLMAN                                                    
    REMARK   1  TITL   STRUCTURE-BASED PROTOCOL FOR IDENTIFYING MUTATIONS THAT      
    REMARK   1  TITL 2 ENHANCE PROTEIN-PROTEIN BINDING AFFINITIES                   
    REMARK   1  REF    J.MOL.BIOL.                   V. 371  1392 2007              
    REMARK   1  REFN                   ISSN 0022-2836                               
    REMARK   1 REFERENCE 2                                                          
    REMARK   1  AUTH   R.J.KIMPLE,M.E.KIMPLE,L.BETTS,J.SONDEK,D.P.SIDEROVSKI        
    REMARK   1  TITL   STRUCTURAL DETERMINANTS FOR GOLOCO-INDUCED INHIBITION OF     
    REMARK   1  TITL 2 NUCLEOTIDE RELEASE BY GALPHA SUBUNITS                        
    REMARK   1  REF    NATURE                        V. 416   878 2002              
    REMARK   1  REFN                   ISSN 0028-0836                               
    REMARK   2                                                                      
    REMARK   2 RESOLUTION.    2.38 ANGSTROMS.                                       
    REMARK   3                                                                      
    REMARK   3 REFINEMENT.                                                          
    REMARK   3   PROGRAM     : REFMAC 5.5.0109                                      
    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) : 2.38                           
    REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 95.07                          
    REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
    REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.5                           
    REMARK   3   NUMBER OF REFLECTIONS             : 43755                          
    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) : 0.230                           
    REMARK   3   R VALUE            (WORKING SET) : 0.228                           
    REMARK   3   FREE R VALUE                     : 0.265                           
    REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 3.400                           
    REMARK   3   FREE R VALUE TEST SET COUNT      : 1528                            
    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) : 2.38                         
    REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.44                         
    REMARK   3   REFLECTION IN BIN     (WORKING SET) : 3186                         
    REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 97.77                        
    REMARK   3   BIN R VALUE           (WORKING SET) : 0.3000                       
    REMARK   3   BIN FREE R VALUE SET COUNT          : 105                          
    REMARK   3   BIN FREE R VALUE                    : 0.2800                       
    REMARK   3                                                                      
    REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
    REMARK   3   PROTEIN ATOMS            : 5643                                    
    REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
    REMARK   3   HETEROGEN ATOMS          : 71                                      
    REMARK   3   SOLVENT ATOMS            : 97                                      
    REMARK   3                                                                      
    REMARK   3  B VALUES.                                                           
    REMARK   3   FROM WILSON PLOT           (A**2) : 59.40                          
    REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 62.25                          
    REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
    REMARK   3    B11 (A**2) : -0.02000                                             
    REMARK   3    B22 (A**2) : -0.33000                                             
    REMARK   3    B33 (A**2) : 0.35000                                              
    REMARK   3    B12 (A**2) : -0.00000                                             
    REMARK   3    B13 (A**2) : 0.00000                                              
    REMARK   3    B23 (A**2) : -0.00000                                             
    REMARK   3                                                                      
    REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
    REMARK   3   ESU BASED ON R VALUE                            (A): 0.294         
    REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.234         
    REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.166         
    REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 15.463        
    REMARK   3                                                                      
    REMARK   3 CORRELATION COEFFICIENTS.                                            
    REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.939                         
    REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.917                         
    REMARK   3                                                                      
    REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
    REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  5811 ; 0.009 ; 0.022       
    REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
    REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  7841 ; 1.086 ; 1.968       
    REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
    REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   698 ; 5.150 ; 5.000       
    REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   284 ;34.925 ;24.507       
    REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):  1065 ;14.856 ;15.000       
    REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    36 ;13.807 ;15.000       
    REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   872 ; 0.074 ; 0.200       
    REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  4310 ; 0.004 ; 0.020       
    REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
    REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
    REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
    REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
    REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
    REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
    REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
    REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
    REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
    REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
    REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
    REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
    REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
    REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
    REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
    REMARK   3                                                                      
    REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
    REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  3480 ; 0.463 ; 1.500       
    REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
    REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  5606 ; 0.897 ; 2.000       
    REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  2331 ; 1.303 ; 3.000       
    REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  2235 ; 2.086 ; 4.500       
    REMARK   3                                                                      
    REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
    REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
    REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
    REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
    REMARK   3                                                                      
    REMARK   3  NCS RESTRAINTS STATISTICS                                           
    REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
    REMARK   3                                                                      
    REMARK   3  TLS DETAILS                                                         
    REMARK   3   NUMBER OF TLS GROUPS  : 34                                         
    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    32        A    55                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  15.2866  25.0655  15.7499              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.2878 T22:   0.1292                                     
    REMARK   3      T33:   0.3878 T12:  -0.0278                                     
    REMARK   3      T13:  -0.0061 T23:  -0.0420                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   0.3227 L22:   2.8862                                     
    REMARK   3      L33:   1.6119 L12:  -0.2936                                     
    REMARK   3      L13:   0.3082 L23:   0.0262                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:   0.1162 S12:   0.0044 S13:  -0.3131                       
    REMARK   3      S21:   0.1238 S22:  -0.1073 S23:   0.5507                       
    REMARK   3      S31:   0.4281 S32:  -0.2337 S33:  -0.0089                       
    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    56        A    71                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  -1.9432  28.3568  17.5663              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.3483 T22:   0.4077                                     
    REMARK   3      T33:   0.6006 T12:  -0.0775                                     
    REMARK   3      T13:  -0.0239 T23:   0.0003                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   1.0487 L22:   2.3880                                     
    REMARK   3      L33:   4.5068 L12:  -0.9937                                     
    REMARK   3      L13:  -1.6667 L23:   3.0441                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:  -0.1638 S12:   0.2319 S13:  -0.0293                       
    REMARK   3      S21:   0.0663 S22:  -0.1996 S23:   0.6129                       
    REMARK   3      S31:   0.2872 S32:  -0.5658 S33:   0.3633                       
    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    72        A    95                          
    REMARK   3    ORIGIN FOR THE GROUP (A):   9.7328  50.6980  29.1479              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.1216 T22:   0.1529                                     
    REMARK   3      T33:   0.1056 T12:   0.0335                                     
    REMARK   3      T13:   0.0934 T23:  -0.0104                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   6.7933 L22:   7.5372                                     
    REMARK   3      L33:   2.0071 L12:   3.1919                                     
    REMARK   3      L13:   2.0007 L23:   1.5294                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:   0.0171 S12:  -0.1158 S13:   0.2624                       
    REMARK   3      S21:   0.4649 S22:  -0.0535 S23:   0.3072                       
    REMARK   3      S31:   0.1013 S32:  -0.0250 S33:   0.0363                       
    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    96        A   109                          
    REMARK   3    ORIGIN FOR THE GROUP (A):   2.4223  58.1764  33.2444              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.1539 T22:   0.3094                                     
    REMARK   3      T33:   0.3846 T12:   0.0683                                     
    REMARK   3      T13:   0.0223 T23:  -0.0619                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   2.9532 L22:  13.0923                                     
    REMARK   3      L33:   5.9275 L12:  -0.9222                                     
    REMARK   3      L13:  -1.5550 L23:  -3.9960                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:   0.0128 S12:  -0.1297 S13:   0.4977                       
    REMARK   3      S21:   0.6006 S22:  -0.1282 S23:   0.4646                       
    REMARK   3      S31:  -0.2985 S32:  -0.1987 S33:   0.1155                       
    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   110        A   155                          
    REMARK   3    ORIGIN FOR THE GROUP (A):   5.6373  50.0897  24.7147              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.1054 T22:   0.1943                                     
    REMARK   3      T33:   0.1794 T12:   0.0008                                     
    REMARK   3      T13:  -0.0206 T23:   0.0290                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   6.8245 L22:   1.1480                                     
    REMARK   3      L33:   0.6430 L12:  -0.2028                                     
    REMARK   3      L13:  -0.5304 L23:   0.7970                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:  -0.1371 S12:  -0.0688 S13:   0.3098                       
    REMARK   3      S21:   0.0159 S22:  -0.0774 S23:   0.3945                       
    REMARK   3      S31:   0.0719 S32:  -0.1351 S33:   0.2145                       
    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   156        A   193                          
    REMARK   3    ORIGIN FOR THE GROUP (A):   3.5759  32.9673  17.7324              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.2295 T22:   0.3289                                     
    REMARK   3      T33:   0.3387 T12:  -0.0822                                     
    REMARK   3      T13:   0.0038 T23:  -0.0272                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   0.2548 L22:   3.6603                                     
    REMARK   3      L33:   1.5591 L12:  -0.7694                                     
    REMARK   3      L13:  -0.4191 L23:   1.4449                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:  -0.0317 S12:   0.0547 S13:  -0.2256                       
    REMARK   3      S21:   0.0937 S22:  -0.1139 S23:   0.3151                       
    REMARK   3      S31:   0.1958 S32:  -0.1496 S33:   0.1456                       
    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   194        A   216                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  21.8135  18.7370  23.5138              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.4168 T22:   0.2494                                     
    REMARK   3      T33:   0.2911 T12:  -0.0156                                     
    REMARK   3      T13:   0.0114 T23:   0.0472                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   3.0425 L22:   2.6141                                     
    REMARK   3      L33:   0.7288 L12:  -1.3217                                     
    REMARK   3      L13:   0.7613 L23:   0.0656                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:   0.0124 S12:  -0.2757 S13:  -0.3026                       
    REMARK   3      S21:   0.3887 S22:   0.0699 S23:   0.0478                       
    REMARK   3      S31:   0.1628 S32:  -0.0032 S33:  -0.0823                       
    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   217        A   237                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  25.4062  36.5933  18.3056              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.1517 T22:   0.1125                                     
    REMARK   3      T33:   0.0326 T12:   0.0130                                     
    REMARK   3      T13:   0.0211 T23:   0.0469                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   2.1870 L22:  10.2544                                     
    REMARK   3      L33:   0.8598 L12:   0.6185                                     
    REMARK   3      L13:   0.9534 L23:   1.8152                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:   0.1448 S12:  -0.3856 S13:  -0.2257                       
    REMARK   3      S21:   0.1583 S22:  -0.0991 S23:  -0.0118                       
    REMARK   3      S31:   0.2499 S32:  -0.1284 S33:  -0.0458                       
    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   238        A   273                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  29.3648  30.6531  15.4263              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.2178 T22:   0.0848                                     
    REMARK   3      T33:   0.0940 T12:   0.0398                                     
    REMARK   3      T13:  -0.0234 T23:   0.0298                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   3.2121 L22:   4.6368                                     
    REMARK   3      L33:   1.7552 L12:  -1.3316                                     
    REMARK   3      L13:  -0.4072 L23:   0.1237                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:  -0.0633 S12:  -0.2202 S13:  -0.4359                       
    REMARK   3      S21:   0.1634 S22:   0.0407 S23:  -0.1865                       
    REMARK   3      S31:   0.3629 S32:   0.2636 S33:   0.0227                       
    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   274        A   309                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  28.7212  45.1916   7.8271              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.1019 T22:   0.0317                                     
    REMARK   3      T33:   0.1119 T12:  -0.0045                                     
    REMARK   3      T13:   0.0428 T23:   0.0398                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   4.8919 L22:   6.2530                                     
    REMARK   3      L33:   5.0814 L12:   1.6641                                     
    REMARK   3      L13:   0.9934 L23:   1.2906                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:   0.0351 S12:   0.3366 S13:   0.5812                       
    REMARK   3      S21:  -0.4174 S22:   0.1216 S23:  -0.2442                       
    REMARK   3      S31:  -0.2124 S32:   0.0579 S33:  -0.1567                       
    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   310        A   320                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  35.6996  24.6103   6.3240              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.4583 T22:   0.3918                                     
    REMARK   3      T33:   0.6456 T12:   0.1625                                     
    REMARK   3      T13:   0.0130 T23:  -0.1838                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   2.6522 L22:  12.1917                                     
    REMARK   3      L33:   1.7981 L12:  -1.9713                                     
    REMARK   3      L13:  -1.5377 L23:   3.6578                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:  -0.0138 S12:   0.3743 S13:  -0.9876                       
    REMARK   3      S21:  -0.4306 S22:  -0.1204 S23:  -0.9663                       
    REMARK   3      S31:   0.1917 S32:   0.1186 S33:   0.1342                       
    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   321        A   347                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  16.9839  26.2353   4.0417              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.3286 T22:   0.1993                                     
    REMARK   3      T33:   0.2523 T12:  -0.0050                                     
    REMARK   3      T13:  -0.0833 T23:  -0.1435                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   1.5968 L22:   2.6540                                     
    REMARK   3      L33:   3.6293 L12:   2.0373                                     
    REMARK   3      L13:   0.2400 L23:  -0.0223                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:  -0.1623 S12:   0.0016 S13:  -0.1369                       
    REMARK   3      S21:  -0.2961 S22:  -0.0291 S23:  -0.1236                       
    REMARK   3      S31:   0.5165 S32:  -0.2930 S33:   0.1915                       
    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   401        A   401                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  13.8612  36.6739  17.2547              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.2413 T22:   0.1847                                     
    REMARK   3      T33:   0.3226 T12:  -0.0512                                     
    REMARK   3      T13:   0.1222 T23:  -0.0282                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   6.6096 L22:   0.7701                                     
    REMARK   3      L33:   1.2279 L12:  -2.1053                                     
    REMARK   3      L13:   2.7678 L23:  -0.7989                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:   0.1633 S12:   0.2876 S13:  -0.6121                       
    REMARK   3      S21:   0.0628 S22:  -0.0607 S23:   0.3522                       
    REMARK   3      S31:   0.1447 S32:   0.1320 S33:  -0.1026                       
    REMARK   3                                                                      
    REMARK   3   TLS GROUP : 14                                                     
    REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
    REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
    REMARK   3    RESIDUE RANGE :   B    32        B    56                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  51.2579  69.0280  30.7495              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.0918 T22:   0.3339                                     
    REMARK   3      T33:   0.3233 T12:  -0.0765                                     
    REMARK   3      T13:  -0.0265 T23:   0.1216                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   3.4675 L22:   2.3448                                     
    REMARK   3      L33:   1.2696 L12:  -0.0600                                     
    REMARK   3      L13:  -0.8333 L23:   1.0311                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:   0.0035 S12:   0.3169 S13:   0.5604                       
    REMARK   3      S21:  -0.0886 S22:   0.2070 S23:  -0.6419                       
    REMARK   3      S31:  -0.2178 S32:   0.4029 S33:  -0.2106                       
    REMARK   3                                                                      
    REMARK   3   TLS GROUP : 15                                                     
    REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
    REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
    REMARK   3    RESIDUE RANGE :   B    57        B    75                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  48.4712  85.8585  25.5050              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.4850 T22:   0.4213                                     
    REMARK   3      T33:   0.6138 T12:  -0.0352                                     
    REMARK   3      T13:   0.0233 T23:   0.0313                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   3.3245 L22:   0.5034                                     
    REMARK   3      L33:   0.9773 L12:  -0.4639                                     
    REMARK   3      L13:   1.2073 L23:  -0.6258                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:   0.1821 S12:   0.3503 S13:   0.6089                       
    REMARK   3      S21:   0.1260 S22:  -0.2637 S23:  -0.0499                       
    REMARK   3      S31:  -0.1670 S32:   0.4368 S33:   0.0815                       
    REMARK   3                                                                      
    REMARK   3   TLS GROUP : 16                                                     
    REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
    REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
    REMARK   3    RESIDUE RANGE :   B    76        B    90                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  27.7772  76.5076  17.1556              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.3622 T22:   0.2165                                     
    REMARK   3      T33:   0.2013 T12:   0.0555                                     
    REMARK   3      T13:  -0.0488 T23:   0.0587                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:  11.6924 L22:   9.1806                                     
    REMARK   3      L33:   0.3097 L12:   5.1975                                     
    REMARK   3      L13:  -1.4237 L23:  -1.5532                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:  -0.1169 S12:   0.8774 S13:  -0.2072                       
    REMARK   3      S21:  -1.2059 S22:   0.0849 S23:   0.3491                       
    REMARK   3      S31:   0.1766 S32:  -0.0369 S33:   0.0320                       
    REMARK   3                                                                      
    REMARK   3   TLS GROUP : 17                                                     
    REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
    REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
    REMARK   3    RESIDUE RANGE :   B    91        B   119                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  24.5433  84.4942  13.5569              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.4484 T22:   0.3815                                     
    REMARK   3      T33:   0.3724 T12:   0.0697                                     
    REMARK   3      T13:  -0.0460 T23:   0.0620                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   2.6552 L22:   2.1499                                     
    REMARK   3      L33:   2.0832 L12:  -0.1623                                     
    REMARK   3      L13:   1.0160 L23:   0.7140                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:  -0.0193 S12:   0.6699 S13:   0.3863                       
    REMARK   3      S21:  -0.3850 S22:   0.0806 S23:   0.2592                       
    REMARK   3      S31:  -0.1205 S32:  -0.0585 S33:  -0.0613                       
    REMARK   3                                                                      
    REMARK   3   TLS GROUP : 18                                                     
    REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
    REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
    REMARK   3    RESIDUE RANGE :   B   120        B   158                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  26.4105  80.0676  23.8864              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.2192 T22:   0.1080                                     
    REMARK   3      T33:   0.2298 T12:   0.0796                                     
    REMARK   3      T13:  -0.0563 T23:  -0.0009                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   1.7003 L22:   6.1520                                     
    REMARK   3      L33:   1.5609 L12:  -1.2462                                     
    REMARK   3      L13:   0.0157 L23:  -2.2808                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:   0.1604 S12:   0.1591 S13:   0.2062                       
    REMARK   3      S21:  -0.1467 S22:  -0.1165 S23:   0.5122                       
    REMARK   3      S31:  -0.2541 S32:  -0.0871 S33:  -0.0439                       
    REMARK   3                                                                      
    REMARK   3   TLS GROUP : 19                                                     
    REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
    REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
    REMARK   3    RESIDUE RANGE :   B   159        B   178                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  39.7034  87.6031  27.2962              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.3142 T22:   0.1970                                     
    REMARK   3      T33:   0.5185 T12:  -0.0412                                     
    REMARK   3      T13:  -0.0671 T23:   0.0708                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   0.9480 L22:   3.2502                                     
    REMARK   3      L33:   2.4534 L12:  -1.5716                                     
    REMARK   3      L13:  -1.1579 L23:   1.5431                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:   0.0858 S12:   0.0084 S13:   0.3998                       
    REMARK   3      S21:   0.0584 S22:  -0.0745 S23:  -0.6082                       
    REMARK   3      S31:  -0.4267 S32:   0.0223 S33:  -0.0114                       
    REMARK   3                                                                      
    REMARK   3   TLS GROUP : 20                                                     
    REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
    REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
    REMARK   3    RESIDUE RANGE :   B   179        B   195                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  57.6494  71.7262  29.7334              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.2780 T22:   0.3825                                     
    REMARK   3      T33:   0.3963 T12:  -0.0958                                     
    REMARK   3      T13:   0.0097 T23:   0.0882                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   5.4486 L22:   2.1024                                     
    REMARK   3      L33:   5.5918 L12:  -0.6554                                     
    REMARK   3      L13:   3.4673 L23:   1.2215                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:  -0.2062 S12:   0.6531 S13:   0.2134                       
    REMARK   3      S21:  -0.1759 S22:   0.0772 S23:  -0.1450                       
    REMARK   3      S31:  -0.3027 S32:   0.7140 S33:   0.1290                       
    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   196        B   219                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  55.5709  60.1967  22.1751              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.1396 T22:   0.4723                                     
    REMARK   3      T33:   0.2612 T12:  -0.0185                                     
    REMARK   3      T13:   0.0776 T23:   0.0427                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   1.3979 L22:   4.0122                                     
    REMARK   3      L33:   3.3930 L12:  -2.1823                                     
    REMARK   3      L13:   0.2567 L23:   0.5122                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:   0.2302 S12:   0.3105 S13:   0.1608                       
    REMARK   3      S21:  -0.4337 S22:  -0.0539 S23:  -0.2893                       
    REMARK   3      S31:   0.1187 S32:   0.2895 S33:  -0.1764                       
    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   220        B   267                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  41.7323  55.6800  29.5925              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.1113 T22:   0.1866                                     
    REMARK   3      T33:   0.0432 T12:   0.0713                                     
    REMARK   3      T13:   0.0532 T23:   0.0001                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   5.5029 L22:   2.1536                                     
    REMARK   3      L33:   0.3102 L12:   0.3310                                     
    REMARK   3      L13:  -0.2115 L23:   0.5364                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:  -0.0227 S12:   0.2711 S13:  -0.2884                       
    REMARK   3      S21:  -0.1890 S22:   0.0100 S23:  -0.1616                       
    REMARK   3      S31:   0.0615 S32:   0.1351 S33:   0.0127                       
    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   268        B   311                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  31.6899  59.5685  39.4525              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.0385 T22:   0.0801                                     
    REMARK   3      T33:   0.0617 T12:  -0.0122                                     
    REMARK   3      T13:   0.0457 T23:   0.0069                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   4.3642 L22:   5.7813                                     
    REMARK   3      L33:   3.9304 L12:  -0.5541                                     
    REMARK   3      L13:  -0.3601 L23:   0.5893                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:  -0.1271 S12:  -0.3518 S13:  -0.3067                       
    REMARK   3      S21:   0.4132 S22:  -0.0088 S23:   0.4955                       
    REMARK   3      S31:   0.1622 S32:  -0.2113 S33:   0.1359                       
    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   312        B   317                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  50.2563  45.3118  39.8728              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.4950 T22:   0.4024                                     
    REMARK   3      T33:   0.4705 T12:   0.0971                                     
    REMARK   3      T13:  -0.1032 T23:   0.0252                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   6.5066 L22:   8.4106                                     
    REMARK   3      L33:   2.0403 L12:   6.2718                                     
    REMARK   3      L13:   0.0628 L23:   2.1929                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:  -0.1500 S12:  -0.6303 S13:  -0.4091                       
    REMARK   3      S21:   0.0614 S22:  -0.1151 S23:   0.0629                       
    REMARK   3      S31:   0.3859 S32:   0.5290 S33:   0.2651                       
    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   318        B   348                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  51.0828  65.8388  42.3328              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.2430 T22:   0.2357                                     
    REMARK   3      T33:   0.3119 T12:   0.0282                                     
    REMARK   3      T13:  -0.1953 T23:  -0.0183                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   7.6862 L22:   1.1898                                     
    REMARK   3      L33:   2.9607 L12:   0.0622                                     
    REMARK   3      L13:   0.7973 L23:   0.4411                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:  -0.4158 S12:  -0.5567 S13:   0.2723                       
    REMARK   3      S21:   0.4682 S22:   0.1199 S23:  -0.5068                       
    REMARK   3      S31:   0.1522 S32:   0.4859 S33:   0.2959                       
    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   401        B   401                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  40.0407  71.7060  29.4461              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.1269 T22:   0.6200                                     
    REMARK   3      T33:   0.1920 T12:   0.0474                                     
    REMARK   3      T13:   0.0438 T23:   0.3350                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   8.7916 L22:  11.3708                                     
    REMARK   3      L33:   0.0693 L12:   9.9418                                     
    REMARK   3      L13:   0.7227 L23:   0.7818                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:   0.3515 S12:  -0.1433 S13:   0.2286                       
    REMARK   3      S21:   0.3400 S22:  -0.4267 S23:   0.1050                       
    REMARK   3      S31:   0.0361 S32:   0.0664 S33:   0.0752                       
    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 :   C   496        C   506                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  32.1449  26.5954  26.9288              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.5893 T22:   0.4008                                     
    REMARK   3      T33:   0.6421 T12:   0.1223                                     
    REMARK   3      T13:  -0.2751 T23:   0.0218                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:  11.6889 L22:   2.4096                                     
    REMARK   3      L33:   4.5590 L12:  -5.1599                                     
    REMARK   3      L13:  -2.8696 L23:   1.3574                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:  -0.4209 S12:  -0.9177 S13:  -0.1111                       
    REMARK   3      S21:   0.3912 S22:   0.4562 S23:  -0.2241                       
    REMARK   3      S31:  -0.0740 S32:   0.5784 S33:  -0.0354                       
    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 :   C   507        C   513                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  21.1924  35.0720  26.9314              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.6782 T22:   1.0321                                     
    REMARK   3      T33:   0.5035 T12:   0.2365                                     
    REMARK   3      T13:  -0.0537 T23:  -0.2509                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:  13.1135 L22:  26.0875                                     
    REMARK   3      L33:   0.9541 L12: -17.8473                                     
    REMARK   3      L13:  -2.9118 L23:   3.3330                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:  -0.4645 S12:  -1.6437 S13:  -0.2901                       
    REMARK   3      S21:   0.0159 S22:   0.9423 S23:   1.0926                       
    REMARK   3      S31:   0.0684 S32:   0.6890 S33:  -0.4778                       
    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 :   C   514        C   520                          
    REMARK   3    ORIGIN FOR THE GROUP (A):   8.1347  38.3647  31.6106              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.6983 T22:   0.3668                                     
    REMARK   3      T33:   0.3092 T12:  -0.0012                                     
    REMARK   3      T13:   0.0826 T23:   0.1114                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:  17.5973 L22:   0.4366                                     
    REMARK   3      L33:  21.3258 L12:   2.4605                                     
    REMARK   3      L13: -19.3459 L23:  -2.6491                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:  -0.2592 S12:  -0.8036 S13:  -0.2534                       
    REMARK   3      S21:   0.2067 S22:  -0.0453 S23:   0.0025                       
    REMARK   3      S31:   0.5009 S32:   0.8151 S33:   0.3045                       
    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 :   C   521        C   531                          
    REMARK   3    ORIGIN FOR THE GROUP (A):   9.3430  50.3123  39.5055              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.5514 T22:   0.6171                                     
    REMARK   3      T33:   0.6842 T12:   0.0515                                     
    REMARK   3      T13:  -0.1051 T23:   0.0020                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   3.3497 L22:   1.8870                                     
    REMARK   3      L33:   3.3976 L12:  -2.4847                                     
    REMARK   3      L13:   3.3427 L23:  -2.4881                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:  -0.0974 S12:  -0.1691 S13:   0.1897                       
    REMARK   3      S21:   0.0673 S22:  -0.0179 S23:  -0.2899                       
    REMARK   3      S31:   0.1088 S32:  -0.0324 S33:   0.1153                       
    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 :   D   496        D   501                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  49.9640  48.3982  19.9865              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.2783 T22:   0.6609                                     
    REMARK   3      T33:   0.8725 T12:  -0.0602                                     
    REMARK   3      T13:   0.3517 T23:  -0.4323                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   0.0171 L22:   1.9716                                     
    REMARK   3      L33:  32.9303 L12:  -0.1781                                     
    REMARK   3      L13:   0.7172 L23:  -8.0425                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:  -0.1027 S12:   0.0500 S13:  -0.0191                       
    REMARK   3      S21:  -0.2264 S22:  -0.5358 S23:  -0.1108                       
    REMARK   3      S31:   1.0361 S32:   1.5016 S33:   0.6385                       
    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 :   D   502        D   512                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  42.3246  58.4545  19.8942              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.3145 T22:   0.3571                                     
    REMARK   3      T33:   0.0284 T12:   0.0021                                     
    REMARK   3      T13:  -0.0499 T23:  -0.0224                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:  16.2753 L22:  16.8565                                     
    REMARK   3      L33:   2.0968 L12:  -9.4689                                     
    REMARK   3      L13:   1.1561 L23:  -5.4203                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:   0.3141 S12:   0.1614 S13:   0.0793                       
    REMARK   3      S21:  -1.1863 S22:  -0.0951 S23:   0.5028                       
    REMARK   3      S31:   0.3665 S32:   0.0384 S33:  -0.2190                       
    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 :   D   513        D   519                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  38.4093  75.0384  16.1396              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.5333 T22:   0.4295                                     
    REMARK   3      T33:   0.2275 T12:   0.0035                                     
    REMARK   3      T13:   0.1281 T23:   0.0660                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:   9.9125 L22:   9.0805                                     
    REMARK   3      L33:  10.3009 L12:   0.6015                                     
    REMARK   3      L13:  -2.9884 L23:  -9.3864                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:  -0.6996 S12:   1.1938 S13:  -0.4679                       
    REMARK   3      S21:  -0.7820 S22:   0.1846 S23:  -0.3834                       
    REMARK   3      S31:   0.8805 S32:  -0.4234 S33:   0.5150                       
    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 :   D   520        D   529                          
    REMARK   3    ORIGIN FOR THE GROUP (A):  29.6926  76.2487   7.8710              
    REMARK   3    T TENSOR                                                          
    REMARK   3      T11:   0.5424 T22:   0.5926                                     
    REMARK   3      T33:   0.3878 T12:   0.0360                                     
    REMARK   3      T13:  -0.0090 T23:   0.0368                                     
    REMARK   3    L TENSOR                                                          
    REMARK   3      L11:  16.7704 L22:   6.7059                                     
    REMARK   3      L33:   0.2112 L12:   0.5166                                     
    REMARK   3      L13:  -0.2818 L23:  -0.9754                                     
    REMARK   3    S TENSOR                                                          
    REMARK   3      S11:   0.0659 S12:  -0.0732 S13:  -0.7477                       
    REMARK   3      S21:  -0.1102 S22:   0.0242 S23:  -0.2179                       
    REMARK   3      S31:   0.0823 S32:   0.0841 S33:  -0.0901                       
    REMARK   3                                                                      
    REMARK   3  BULK SOLVENT MODELLING.                                             
    REMARK   3   METHOD USED : MASK                                                 
    REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
    REMARK   3   VDW PROBE RADIUS   : 1.40                                          
    REMARK   3   ION PROBE RADIUS   : 0.80                                          
    REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
    REMARK   3                                                                      
    REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
    REMARK   3  POSITIONS                                                           
    REMARK   4                                                                      
    REMARK   4 3ONW COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
    REMARK 100                                                                      
    REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-SEP-10.                  
    REMARK 100 THE RCSB ID CODE IS RCSB061352.                                      
    REMARK 200                                                                      
    REMARK 200 EXPERIMENTAL DETAILS                                                 
    REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
    REMARK 200  DATE OF DATA COLLECTION        : 30-NOV-09                          
    REMARK 200  TEMPERATURE           (KELVIN) : 100                                
    REMARK 200  PH                             : 5.0                                
    REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
    REMARK 200                                                                      
    REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
    REMARK 200  RADIATION SOURCE               : APS                                
    REMARK 200  BEAMLINE                       : 22-BM                              
    REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
    REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
    REMARK 200  WAVELENGTH OR RANGE        (A) : 1.000                              
    REMARK 200  MONOCHROMATOR                  : NULL                               
    REMARK 200  OPTICS                         : NULL                               
    REMARK 200                                                                      
    REMARK 200  DETECTOR TYPE                  : CCD                                
    REMARK 200  DETECTOR MANUFACTURER          : MAR SCANNER 300 MM PLATE           
    REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
    REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
    REMARK 200                                                                      
    REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 45328                              
    REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.380                              
    REMARK 200  RESOLUTION RANGE LOW       (A) : 28.880                             
    REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
    REMARK 200                                                                      
    REMARK 200 OVERALL.                                                             
    REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.8                               
    REMARK 200  DATA REDUNDANCY                : 6.000                              
    REMARK 200  R MERGE                    (I) : 0.06500                            
    REMARK 200  R SYM                      (I) : NULL                               
    REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 27.3000                            
    REMARK 200                                                                      
    REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
    REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.38                     
    REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.40                     
    REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
    REMARK 200  DATA REDUNDANCY IN SHELL       : 6.00                               
    REMARK 200  R MERGE FOR SHELL          (I) : 0.76100                            
    REMARK 200  R SYM FOR SHELL            (I) : NULL                               
    REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.200                              
    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: 2OM2 CHAIN A                                         
    REMARK 200                                                                      
    REMARK 200 REMARK: NULL                                                         
    REMARK 280                                                                      
    REMARK 280 CRYSTAL                                                              
    REMARK 280 SOLVENT CONTENT, VS   (%): 63.53                                     
    REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.37                     
    REMARK 280                                                                      
    REMARK 280 CRYSTALLIZATION CONDITIONS: HANGING DROPS WERE A 1:1 MIXTURE OF      
    REMARK 280  PROTEIN-PEPTIDE COMPLEX IN BUFFER (10 MM TRIS PH 7.5, 1 MM          
    REMARK 280  MAGNESIUM CHLORIDE, 5% (W/V) GLYCEROL, 5 MM DTT) AND WELL           
    REMARK 280  SOLUTION (1.9 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE PH 5.0,     
    REMARK 280  200 MM MAGNESIUM CHLORIDE, 10% (W/V) GLYCEROL), VAPOR DIFFUSION,    
    REMARK 280  HANGING DROP, TEMPERATURE 291K                                      
    REMARK 290                                                                      
    REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
    REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 2 2 21                         
    REMARK 290                                                                      
    REMARK 290      SYMOP   SYMMETRY                                                
    REMARK 290     NNNMMM   OPERATOR                                                
    REMARK 290       1555   X,Y,Z                                                   
    REMARK 290       2555   -X,-Y,Z+1/2                                             
    REMARK 290       3555   -X,Y,-Z+1/2                                             
    REMARK 290       4555   X,-Y,-Z                                                 
    REMARK 290                                                                      
    REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
    REMARK 290           MMM -> TRANSLATION VECTOR                                  
    REMARK 290                                                                      
    REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
    REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
    REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
    REMARK 290 RELATED MOLECULES.                                                   
    REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
    REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
    REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
    REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
    REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
    REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       95.07400            
    REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
    REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        0.00000            
    REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       95.07400            
    REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000        0.00000            
    REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
    REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
    REMARK 290                                                                      
    REMARK 290 REMARK: NULL                                                         
    REMARK 300                                                                      
    REMARK 300 BIOMOLECULE: 1, 2                                                    
    REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
    REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
    REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
    REMARK 300 BURIED SURFACE AREA.                                                 
    REMARK 350                                                                      
    REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
    REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
    REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
    REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
    REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
    REMARK 350                                                                      
    REMARK 350 BIOMOLECULE: 1                                                       
    REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
    REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
    REMARK 350 SOFTWARE USED: PISA                                                  
    REMARK 350 TOTAL BURIED SURFACE AREA: 3730 ANGSTROM**2                          
    REMARK 350 SURFACE AREA OF THE COMPLEX: 17280 ANGSTROM**2                       
    REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -16.0 KCAL/MOL                        
    REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, C                                  
    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: DIMERIC                           
    REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
    REMARK 350 SOFTWARE USED: PISA                                                  
    REMARK 350 TOTAL BURIED SURFACE AREA: 3770 ANGSTROM**2                          
    REMARK 350 SURFACE AREA OF THE COMPLEX: 17020 ANGSTROM**2                       
    REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -17.0 KCAL/MOL                        
    REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, D                                  
    REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
    REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
    REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
    REMARK 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    27                                                      
    REMARK 465     ASN A    28                                                      
    REMARK 465     ALA A    29                                                      
    REMARK 465     GLY A    30                                                      
    REMARK 465     ALA A    31                                                      
    REMARK 465     LEU A   348                                                      
    REMARK 465     LYS A   349                                                      
    REMARK 465     ASP A   350                                                      
    REMARK 465     CYS A   351                                                      
    REMARK 465     GLY A   352                                                      
    REMARK 465     LEU A   353                                                      
    REMARK 465     PHE A   354                                                      
    REMARK 465     SER B    27                                                      
    REMARK 465     ASN B    28                                                      
    REMARK 465     ALA B    29                                                      
    REMARK 465     GLY B    30                                                      
    REMARK 465     ALA B    31                                                      
    REMARK 465     LYS B   349                                                      
    REMARK 465     ASP B   350                                                      
    REMARK 465     CYS B   351                                                      
    REMARK 465     GLY B   352                                                      
    REMARK 465     LEU B   353                                                      
    REMARK 465     PHE B   354                                                      
    REMARK 465     ASP C   496                                                      
    REMARK 465     LEU D   530                                                      
    REMARK 465     GLN D   531                                                      
    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    GLU A  58     -157.53   -126.52                                   
    REMARK 500    ALA A 114     -115.69     74.74                                   
    REMARK 500    GLU A 115       72.17     53.63                                   
    REMARK 500    ASN A 294       40.56    -94.57                                   
    REMARK 500    ARG A 313       57.06   -115.20                                   
    REMARK 500    GLU B  58     -151.79   -117.47                                   
    REMARK 500    LYS B  92       64.83     37.20                                   
    REMARK 500    ASP B 193      -22.19     72.22                                   
    REMARK 500    ARG B 313       50.41   -119.75                                   
    REMARK 500    ASP C 514       -1.95     60.32                                   
    REMARK 500    ALA D 512      127.48    -37.26                                   
    REMARK 500    PRO D 527     -176.26    -69.95                                   
    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 GDP A 401                 
    REMARK 800                                                                      
    REMARK 800 SITE_IDENTIFIER: AC2                                                 
    REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
    REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GDP B 401                 
    REMARK 800                                                                      
    REMARK 800 SITE_IDENTIFIER: AC3                                                 
    REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
    REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B 1                   
    REMARK 800                                                                      
    REMARK 800 SITE_IDENTIFIER: AC4                                                 
    REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
    REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B 2                   
    REMARK 800                                                                      
    REMARK 800 SITE_IDENTIFIER: AC5                                                 
    REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
    REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 3                   
    REMARK 900                                                                      
    REMARK 900 RELATED ENTRIES                                                      
    REMARK 900 RELATED ID: 2OM2   RELATED DB: PDB                                   
    REMARK 900 STRUCTURE OF G-ALPHA-I1 AND THE RGS14 GOLOCO MOTIF                   
    REMARK 900 RELATED ID: 1KJY   RELATED DB: PDB                                   
    REMARK 900 STRUCTURE OF G-ALPHA-I1 AND THE RGS14 GOLOCO MOTIF                   
    DBREF  3ONW A   31   354  UNP    P63096   GNAI1_HUMAN     31    354             
    DBREF  3ONW B   31   354  UNP    P63096   GNAI1_HUMAN     31    354             
    DBREF  3ONW C  496   531  UNP    O43566   RGS14_HUMAN    497    532             
    DBREF  3ONW D  496   531  UNP    O43566   RGS14_HUMAN    497    532             
    SEQADV 3ONW SER A   27  UNP  P63096              EXPRESSION TAG                 
    SEQADV 3ONW ASN A   28  UNP  P63096              EXPRESSION TAG                 
    SEQADV 3ONW ALA A   29  UNP  P63096              EXPRESSION TAG                 
    SEQADV 3ONW GLY A   30  UNP  P63096              EXPRESSION TAG                 
    SEQADV 3ONW LEU A  147  UNP  P63096    GLN   147 ENGINEERED MUTATION            
    SEQADV 3ONW SER B   27  UNP  P63096              EXPRESSION TAG                 
    SEQADV 3ONW ASN B   28  UNP  P63096              EXPRESSION TAG                 
    SEQADV 3ONW ALA B   29  UNP  P63096              EXPRESSION TAG                 
    SEQADV 3ONW GLY B   30  UNP  P63096              EXPRESSION TAG                 
    SEQADV 3ONW LEU B  147  UNP  P63096    GLN   147 ENGINEERED MUTATION            
    SEQRES   1 A  328  SER ASN ALA GLY ALA ARG GLU VAL LYS LEU LEU LEU LEU          
    SEQRES   2 A  328  GLY ALA GLY GLU SER GLY LYS SER THR ILE VAL LYS GLN          
    SEQRES   3 A  328  MET LYS ILE ILE HIS GLU ALA GLY TYR SER GLU GLU GLU          
    SEQRES   4 A  328  CYS LYS GLN TYR LYS ALA VAL VAL TYR SER ASN THR ILE          
    SEQRES   5 A  328  GLN SER ILE ILE ALA ILE ILE ARG ALA MET GLY ARG LEU          
    SEQRES   6 A  328  LYS ILE ASP PHE GLY ASP SER ALA ARG ALA ASP ASP ALA          
    SEQRES   7 A  328  ARG GLN LEU PHE VAL LEU ALA GLY ALA ALA GLU GLU GLY          
    SEQRES   8 A  328  PHE MET THR ALA GLU LEU ALA GLY VAL ILE LYS ARG LEU          
    SEQRES   9 A  328  TRP LYS ASP SER GLY VAL GLN ALA CYS PHE ASN ARG SER          
    SEQRES  10 A  328  ARG GLU TYR LEU LEU ASN ASP SER ALA ALA TYR TYR LEU          
    SEQRES  11 A  328  ASN ASP LEU ASP ARG ILE ALA GLN PRO ASN TYR ILE PRO          
    SEQRES  12 A  328  THR GLN GLN ASP VAL LEU ARG THR ARG VAL LYS THR THR          
    SEQRES  13 A  328  GLY ILE VAL GLU THR HIS PHE THR PHE LYS ASP LEU HIS          
    SEQRES  14 A  328  PHE LYS MET PHE ASP VAL GLY GLY GLN ARG SER GLU ARG          
    SEQRES  15 A  328  LYS LYS TRP ILE HIS CYS PHE GLU GLY VAL THR ALA ILE          
    SEQRES  16 A  328  ILE PHE CYS VAL ALA LEU SER ASP TYR ASP LEU VAL LEU          
    SEQRES  17 A  328  ALA GLU ASP GLU GLU MET ASN ARG MET HIS GLU SER MET          
    SEQRES  18 A  328  LYS LEU PHE ASP SER ILE CYS ASN ASN LYS TRP PHE THR          
    SEQRES  19 A  328  ASP THR SER ILE ILE LEU PHE LEU ASN LYS LYS ASP LEU          
    SEQRES  20 A  328  PHE GLU GLU LYS ILE LYS LYS SER PRO LEU THR ILE CYS          
    SEQRES  21 A  328  TYR PRO GLU TYR ALA GLY SER ASN THR TYR GLU GLU ALA          
    SEQRES  22 A  328  ALA ALA TYR ILE GLN CYS GLN PHE GLU ASP LEU ASN LYS          
    SEQRES  23 A  328  ARG LYS ASP THR LYS GLU ILE TYR THR HIS PHE THR CYS          
    SEQRES  24 A  328  ALA THR ASP THR LYS ASN VAL GLN PHE VAL PHE ASP ALA          
    SEQRES  25 A  328  VAL THR ASP VAL ILE ILE LYS ASN ASN LEU LYS ASP CYS          
    SEQRES  26 A  328  GLY LEU PHE                                                  
    SEQRES   1 B  328  SER ASN ALA GLY ALA ARG GLU VAL LYS LEU LEU LEU LEU          
    SEQRES   2 B  328  GLY ALA GLY GLU SER GLY LYS SER THR ILE VAL LYS GLN          
    SEQRES   3 B  328  MET LYS ILE ILE HIS GLU ALA GLY TYR SER GLU GLU GLU          
    SEQRES   4 B  328  CYS LYS GLN TYR LYS ALA VAL VAL TYR SER ASN THR ILE          
    SEQRES   5 B  328  GLN SER ILE ILE ALA ILE ILE ARG ALA MET GLY ARG LEU          
    SEQRES   6 B  328  LYS ILE ASP PHE GLY ASP SER ALA ARG ALA ASP ASP ALA          
    SEQRES   7 B  328  ARG GLN LEU PHE VAL LEU ALA GLY ALA ALA GLU GLU GLY          
    SEQRES   8 B  328  PHE MET THR ALA GLU LEU ALA GLY VAL ILE LYS ARG LEU          
    SEQRES   9 B  328  TRP LYS ASP SER GLY VAL GLN ALA CYS PHE ASN ARG SER          
    SEQRES  10 B  328  ARG GLU TYR LEU LEU ASN ASP SER ALA ALA TYR TYR LEU          
    SEQRES  11 B  328  ASN ASP LEU ASP ARG ILE ALA GLN PRO ASN TYR ILE PRO          
    SEQRES  12 B  328  THR GLN GLN ASP VAL LEU ARG THR ARG VAL LYS THR THR          
    SEQRES  13 B  328  GLY ILE VAL GLU THR HIS PHE THR PHE LYS ASP LEU HIS          
    SEQRES  14 B  328  PHE LYS MET PHE ASP VAL GLY GLY GLN ARG SER GLU ARG          
    SEQRES  15 B  328  LYS LYS TRP ILE HIS CYS PHE GLU GLY VAL THR ALA ILE          
    SEQRES  16 B  328  ILE PHE CYS VAL ALA LEU SER ASP TYR ASP LEU VAL LEU          
    SEQRES  17 B  328  ALA GLU ASP GLU GLU MET ASN ARG MET HIS GLU SER MET          
    SEQRES  18 B  328  LYS LEU PHE ASP SER ILE CYS ASN ASN LYS TRP PHE THR          
    SEQRES  19 B  328  ASP THR SER ILE ILE LEU PHE LEU ASN LYS LYS ASP LEU          
    SEQRES  20 B  328  PHE GLU GLU LYS ILE LYS LYS SER PRO LEU THR ILE CYS          
    SEQRES  21 B  328  TYR PRO GLU TYR ALA GLY SER ASN THR TYR GLU GLU ALA          
    SEQRES  22 B  328  ALA ALA TYR ILE GLN CYS GLN PHE GLU ASP LEU ASN LYS          
    SEQRES  23 B  328  ARG LYS ASP THR LYS GLU ILE TYR THR HIS PHE THR CYS          
    SEQRES  24 B  328  ALA THR ASP THR LYS ASN VAL GLN PHE VAL PHE ASP ALA          
    SEQRES  25 B  328  VAL THR ASP VAL ILE ILE LYS ASN ASN LEU LYS ASP CYS          
    SEQRES  26 B  328  GLY LEU PHE                                                  
    SEQRES   1 C   36  ASP ILE GLU GLY LEU VAL GLU LEU LEU ASN ARG VAL GLN          
    SEQRES   2 C   36  SER SER GLY ALA HIS ASP GLN ARG GLY LEU LEU ARG LYS          
    SEQRES   3 C   36  GLU ASP LEU VAL LEU PRO GLU PHE LEU GLN                      
    SEQRES   1 D   36  ASP ILE GLU GLY LEU VAL GLU LEU LEU ASN ARG VAL GLN          
    SEQRES   2 D   36  SER SER GLY ALA HIS ASP GLN ARG GLY LEU LEU ARG LYS          
    SEQRES   3 D   36  GLU ASP LEU VAL LEU PRO GLU PHE LEU GLN                      
    HET    GDP  A 401      28                                                       
    HET    SO4  A   3       5                                                       
    HET    GDP  B 401      28                                                       
    HET    SO4  B   1       5                                                       
    HET    SO4  B   2       5                                                       
    HETNAM     GDP GUANOSINE-5'-DIPHOSPHATE                                         
    HETNAM     SO4 SULFATE ION                                                      
    FORMUL   5  GDP    2(C10 H15 N5 O11 P2)                                         
    FORMUL   6  SO4    3(O4 S 2-)                                                   
    FORMUL  10  HOH   *97(H2 O)                                                     
    HELIX    1   1 GLY A   45  GLU A   58  1                                  14    
    HELIX    2   2 SER A   62  GLN A   68  1                                   7    
    HELIX    3   3 TYR A   69  LYS A   92  1                                  24    
    HELIX    4   4 ALA A   99  ALA A  113  1                                  15    
    HELIX    5   5 THR A  120  ASP A  133  1                                  14    
    HELIX    6   6 ASP A  133  ASN A  141  1                                   9    
    HELIX    7   7 ARG A  142  TYR A  146  5                                   5    
    HELIX    8   8 SER A  151  ASN A  157  1                                   7    
    HELIX    9   9 ASP A  158  GLN A  164  1                                   7    
    HELIX   10  10 THR A  170  THR A  177  1                                   8    
    HELIX   11  11 GLU A  207  GLU A  216  1                                  10    
    HELIX   12  12 SER A  228  LEU A  232  5                                   5    
    HELIX   13  13 ASN A  241  ASN A  256  1                                  16    
    HELIX   14  14 LYS A  257  THR A  260  5                                   4    
    HELIX   15  15 LYS A  270  LYS A  279  1                                  10    
    HELIX   16  16 PRO A  282  CYS A  286  5                                   5    
    HELIX   17  17 THR A  295  ASP A  309  1                                  15    
    HELIX   18  18 ASP A  328  ASN A  346  1                                  19    
    HELIX   19  19 GLY B   45  GLU B   58  1                                  14    
    HELIX   20  20 SER B   62  LEU B   91  1                                  30    
    HELIX   21  21 ALA B   99  ALA B  114  1                                  16    
    HELIX   22  22 THR B  120  ASP B  133  1                                  14    
    HELIX   23  23 ASP B  133  ASN B  141  1                                   9    
    HELIX   24  24 ARG B  142  TYR B  146  5                                   5    
    HELIX   25  25 SER B  151  ASN B  157  1                                   7    
    HELIX   26  26 ASP B  158  ALA B  163  1                                   6    
    HELIX   27  27 THR B  170  THR B  177  1                                   8    
    HELIX   28  28 GLU B  207  GLY B  217  1                                  11    
    HELIX   29  29 SER B  228  LEU B  232  5                                   5    
    HELIX   30  30 ASN B  241  ASN B  256  1                                  16    
    HELIX   31  31 LYS B  257  THR B  260  5                                   4    
    HELIX   32  32 LYS B  270  ILE B  278  1                                   9    
    HELIX   33  33 PRO B  282  CYS B  286  5                                   5    
    HELIX   34  34 THR B  295  ASP B  309  1                                  15    
    HELIX   35  35 ASP B  328  LYS B  345  1                                  18    
    HELIX   36  36 ILE C  497  SER C  510  1                                  14    
    HELIX   37  37 ARG C  520  VAL C  525  5                                   6    
    HELIX   38  38 PRO C  527  GLN C  531  5                                   5    
    HELIX   39  39 ASP D  496  SER D  510  1                                  15    
    SHEET    1   A 6 VAL A 185  PHE A 191  0                                        
    SHEET    2   A 6 LEU A 194  ASP A 200 -1  O  PHE A 196   N  PHE A 189           
    SHEET    3   A 6 GLU A  33  GLY A  40  1  N  LEU A  36   O  PHE A 199           
    SHEET    4   A 6 ALA A 220  ALA A 226  1  O  ILE A 222   N  LEU A  39           
    SHEET    5   A 6 SER A 263  ASN A 269  1  O  ILE A 265   N  ILE A 221           
    SHEET    6   A 6 TYR A 320  PHE A 323  1  O  HIS A 322   N  LEU A 268           
    SHEET    1   B 6 VAL B 185  PHE B 191  0                                        
    SHEET    2   B 6 LEU B 194  ASP B 200 -1  O  PHE B 196   N  PHE B 189           
    SHEET    3   B 6 GLU B  33  GLY B  40  1  N  LEU B  36   O  PHE B 199           
    SHEET    4   B 6 ALA B 220  ALA B 226  1  O  CYS B 224   N  LEU B  39           
    SHEET    5   B 6 SER B 263  ASN B 269  1  O  ILE B 265   N  ILE B 221           
    SHEET    6   B 6 ILE B 319  PHE B 323  1  O  HIS B 322   N  LEU B 268           
    SITE     1 AC1 19 ALA A  41  GLU A  43  SER A  44  GLY A  45                    
    SITE     2 AC1 19 LYS A  46  SER A  47  THR A  48  ASP A 150                    
    SITE     3 AC1 19 SER A 151  ARG A 176  ARG A 178  ASN A 269                    
    SITE     4 AC1 19 LYS A 270  ASP A 272  LEU A 273  CYS A 325                    
    SITE     5 AC1 19 ALA A 326  THR A 327  ARG C 516                               
    SITE     1 AC2 21 HOH B  23  ALA B  41  GLU B  43  SER B  44                    
    SITE     2 AC2 21 GLY B  45  LYS B  46  SER B  47  THR B  48                    
    SITE     3 AC2 21 ASP B 150  SER B 151  ARG B 176  ARG B 178                    
    SITE     4 AC2 21 ASN B 269  LYS B 270  ASP B 272  LEU B 273                    
    SITE     5 AC2 21 CYS B 325  ALA B 326  THR B 327  HOH B 357                    
    SITE     6 AC2 21 ARG D 516                                                     
    SITE     1 AC3  4 TYR B 154  GLN B 172  ARG B 176  HOH B 365                    
    SITE     1 AC4  3 ARG B 242  SER D 510  GLY D 511                               
    SITE     1 AC5  2 SER A 293  ASN A 294                                          
    CRYST1   70.392   83.679  190.148  90.00  90.00  90.00 P 2 2 21      8          
    ORIGX1      1.000000  0.000000  0.000000        0.00000                         
    ORIGX2      0.000000  1.000000  0.000000        0.00000                         
    ORIGX3      0.000000  0.000000  1.000000        0.00000                         
    SCALE1      0.014206  0.000000  0.000000        0.00000                         
    SCALE2      0.000000  0.011950  0.000000        0.00000                         
    SCALE3      0.000000  0.000000  0.005259        0.00000                         

    振動する分子の3次元画像

    変位ベクトル図 (モードを選択してください。3つまで選択できます。)
    画面表示
    アニメーション (モードを選択してください。1つしか選択できません。)
    画面表示

    変位ベクトルの静止画とGIFアニメーション


    Mode 1

    時間平均および10個の最低振動数モードに対する結果

    原子のゆらぎ:
    時間平均と3つの最低振動数モードに対する結果
    二面角のゆらぎ:
    時間平均と3つの最低振動数モードに対する結果
    原子のゆらぎ二面角のゆらぎ

    原子ゆらぎの相関

    Mode 1
    原子ゆらぎの相関 - Mode 1
    時間平均
    時間平均
    距離マップ
    距離マップ

    計算に関するメモ

    PDB file name : pdb3onw.ent

    Chains and HETATMs selected: 
      ATOM        A
      ATOM        C

    The following atoms are removed from PDB data on concern that they may have 
    abnormally large fluctuations, because they interact with few atoms.
      ATOM    273  CG  LYS A  67      -9.061  32.899  22.196  1.00 91.15           C  
      ATOM    274  CD  LYS A  67     -10.463  32.283  22.223  1.00 94.41           C  
      ATOM    275  CE  LYS A  67     -11.447  33.156  23.008  1.00 96.05           C  
      ATOM    276  NZ  LYS A  67     -12.858  32.653  22.949  1.00 99.06           N  
      ATOM    471  CG  LYS A  92      18.659  62.574  33.206  1.00 59.51           C  
      ATOM    472  CD  LYS A  92      17.986  62.146  34.524  1.00 63.50           C  
      ATOM    473  CE  LYS A  92      17.161  63.281  35.161  1.00 68.05           C  
      ATOM    474  NZ  LYS A  92      17.991  64.453  35.599  1.00 71.68           N  
      ATOM    776  CG  LYS A 132       1.943  59.471  19.534  1.00 64.46           C  
      ATOM    777  CD  LYS A 132       1.671  58.727  18.223  1.00 67.99           C  
      ATOM    778  CE  LYS A 132       1.035  59.658  17.189  1.00 72.23           C  
      ATOM    779  NZ  LYS A 132       0.348  58.900  16.093  1.00 73.53           N  
      ATOM   1409  CG  LYS A 209      27.063  13.613  31.544  1.00 84.06           C  
      ATOM   1410  CD  LYS A 209      28.444  13.056  31.143  1.00 84.66           C  
      ATOM   1411  CE  LYS A 209      29.428  13.010  32.312  1.00 86.99           C  
      ATOM   1412  NZ  LYS A 209      29.028  12.039  33.372  1.00 89.06           N  
      ATOM   1418  CG  LYS A 210      22.215  17.758  30.776  1.00 80.85           C  
      ATOM   1419  CD  LYS A 210      21.643  18.803  31.740  1.00 82.59           C  
      ATOM   1420  CE  LYS A 210      20.925  18.128  32.909  1.00 84.95           C  
      ATOM   1421  NZ  LYS A 210      20.458  19.095  33.942  1.00 85.94           N  
      ATOM   1798  CG  LYS A 257      39.264  16.301  14.162  1.00 75.04           C  
      ATOM   1799  CD  LYS A 257      40.546  15.513  14.384  1.00 78.49           C  
      ATOM   1800  CE  LYS A 257      40.812  14.618  13.182  1.00 80.06           C  
      ATOM   1801  NZ  LYS A 257      41.960  13.708  13.396  1.00 83.55           N  
      ATOM   2404  CG  LYS A 330       8.521  32.799   1.114  1.00 65.15           C  
      ATOM   2405  CD  LYS A 330       8.387  34.025   0.208  1.00 69.83           C  
      ATOM   2406  CE  LYS A 330       8.853  33.696  -1.214  1.00 71.44           C  
      ATOM   2407  NZ  LYS A 330       7.883  32.812  -1.947  1.00 74.19           N  
      ATOM   2524  CG  LYS A 345      22.787  16.317  -2.369  1.00 85.54           C  
      ATOM   2525  CD  LYS A 345      23.221  17.563  -3.125  1.00 85.69           C  
      ATOM   2526  CE  LYS A 345      22.142  18.042  -4.086  1.00 85.75           C  
      ATOM   2527  NZ  LYS A 345      22.476  19.377  -4.668  1.00 85.43           N  
      ATOM   2736  CG  LYS C 521       6.168  39.509  42.202  1.00 91.65           C  
      ATOM   2737  CD  LYS C 521       5.652  38.463  43.201  1.00 94.41           C  
      ATOM   2738  CE  LYS C 521       5.071  39.079  44.480  1.00 95.12           C  
      ATOM   2739  NZ  LYS C 521       6.087  39.799  45.307  1.00 94.28           N  

    = Normal mode analysis calculation =

    No. of modes used in the calculation : All modes.

    Parameters of potential energies:
      1-4 and 1-5 non-bonded interactions: E(d) = A*exp(-d(PDB)**2/B**2)(d-d(PDB))**2.
      Loop-closing potential:              E(d) = A*(d-d(PDB))**2.
        for a disulfide bond and one of the bonds in the DNA and RNA sugar ring.
      where d and d(PDB) are distances between atoms in calculation and in PDB data, 
      respectively.

      Interaction type   A       B      Cutoff distance (A)
        1-4             1.00    5.00      100.00
        1-5             1.00    5.00      100.00
        Loop-closing  100.00

    Temperature adjustment by magnitude of fluctuation:
      Set to mean displacements of atoms       0.500 A

    Animation
      No. of frames: 11
      Mean displacements (A):    0.50

    Displacement vector
      Mean length of vectors (A):    3.00