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Database: PDB
Entry: 4A2C
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HEADER    OXIDOREDUCTASE                          26-SEP-11   4A2C              
TITLE     CRYSTAL STRUCTURE OF GALACTITOL-1-PHOSPHATE DEHYDROGENASE FROM        
TITLE    2 ESCHERICHIA COLI                                                     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: GALACTITOL-1-PHOSPHATE 5-DEHYDROGENASE;                    
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 SYNONYM: GALACTITOL-1-PHOSPHATE DEHYDROGENASE;                       
COMPND   5 EC: 1.1.1.251;                                                       
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;                               
SOURCE   3 ORGANISM_TAXID: 83333;                                               
SOURCE   4 STRAIN: K-12;                                                        
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)                                  
KEYWDS    OXIDOREDUCTASE, METAL BINDING-SITE                                    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Y.ALVAREZ,M.ESTEBAN-TORRES,I.ACEBRON,B.DE LAS RIVAS,R.MUNOZ,          
AUTHOR   2 J.M.MANCHENO                                                         
REVDAT   3   03-OCT-12 4A2C    1       JRNL                                     
REVDAT   2   22-AUG-12 4A2C    1       JRNL                                     
REVDAT   1   08-AUG-12 4A2C    0                                                
JRNL        AUTH   M.ESTEBAN-TORRES,Y.ALVAREZ,I.ACEBRON,B.DE LAS RIVAS,R.MUNOZ, 
JRNL        AUTH 2 G.-W.KOHRING,A.M.ROA,M.SOBRINO,J.M.MANCHENO                  
JRNL        TITL   THE CRYSTAL STRUCTURE OF GALACTITOL-1-PHOSPHATE              
JRNL        TITL 2 5-DEHYDROGENASE FROM ESCHERICHIA COLI K12 PROVIDES INSIGHTS  
JRNL        TITL 3 INTO ITS ANOMALOUS BEHAVIOR ON IMAC PROCESSES                
JRNL        REF    FEBS LETT.                    V. 586  3127 2012              
JRNL        REFN                   ISSN                                         
JRNL        PMID   22979983                                                     
JRNL        DOI    10.1016/J.FEBSLET.2012.07.073                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.87 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.7.1_743)                    
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN             
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.87                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 28.952                         
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.38                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 95.89                          
REMARK   3   NUMBER OF REFLECTIONS             : 56448                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.2158                          
REMARK   3   R VALUE            (WORKING SET) : 0.2127                          
REMARK   3   FREE R VALUE                     : 0.2729                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.1                             
REMARK   3   FREE R VALUE TEST SET COUNT      : 2862                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 28.9557 -  5.0673    1.00     2873   145  0.2530 0.2489        
REMARK   3     2  5.0673 -  4.0255    1.00     2788   162  0.1813 0.2242        
REMARK   3     3  4.0255 -  3.5177    1.00     2807   175  0.1954 0.2803        
REMARK   3     4  3.5177 -  3.1965    1.00     2801   156  0.2023 0.2713        
REMARK   3     5  3.1965 -  2.9676    1.00     2794   132  0.2001 0.2266        
REMARK   3     6  2.9676 -  2.7928    0.99     2795   148  0.2072 0.2961        
REMARK   3     7  2.7928 -  2.6531    0.99     2750   153  0.2058 0.2931        
REMARK   3     8  2.6531 -  2.5376    0.98     2686   153  0.2087 0.2850        
REMARK   3     9  2.5376 -  2.4400    0.97     2708   142  0.2136 0.3041        
REMARK   3    10  2.4400 -  2.3558    0.96     2707   135  0.2146 0.2939        
REMARK   3    11  2.3558 -  2.2822    0.96     2645   157  0.2153 0.2900        
REMARK   3    12  2.2822 -  2.2170    0.95     2665   145  0.2197 0.3164        
REMARK   3    13  2.2170 -  2.1587    0.95     2611   144  0.2099 0.2655        
REMARK   3    14  2.1587 -  2.1060    0.95     2662   134  0.2195 0.3022        
REMARK   3    15  2.1060 -  2.0581    0.94     2592   145  0.2308 0.2698        
REMARK   3    16  2.0581 -  2.0144    0.93     2583   130  0.2249 0.3101        
REMARK   3    17  2.0144 -  1.9741    0.92     2529   135  0.2206 0.2696        
REMARK   3    18  1.9741 -  1.9368    0.91     2591   122  0.2406 0.2829        
REMARK   3    19  1.9368 -  1.9022    0.91     2491   129  0.2602 0.3459        
REMARK   3    20  1.9022 -  1.8700    0.89     2508   120  0.2731 0.3368        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : 0.343                                         
REMARK   3   B_SOL              : 45.946                                        
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.60             
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 28.09            
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.007           5427                                  
REMARK   3   ANGLE     :  1.127           7374                                  
REMARK   3   CHIRALITY :  0.084            846                                  
REMARK   3   PLANARITY :  0.005            958                                  
REMARK   3   DIHEDRAL  : 16.077           1982                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 40                                         
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 1:20)                               
REMARK   3    ORIGIN FOR THE GROUP (A):  17.1725 -12.6583 -14.1505              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.6264 T22:   0.5749                                     
REMARK   3      T33:   0.3361 T12:  -0.3096                                     
REMARK   3      T13:  -0.1087 T23:   0.1580                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0479 L22:   2.3997                                     
REMARK   3      L33:   3.7999 L12:   0.1354                                     
REMARK   3      L13:  -0.3873 L23:   0.0773                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1564 S12:   0.5133 S13:   0.0083                       
REMARK   3      S21:  -0.6077 S22:   0.5137 S23:   0.6326                       
REMARK   3      S31:   0.4292 S32:  -1.2194 S33:  -0.3442                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 21:37)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  30.2265  -8.0435  -5.1122              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2450 T22:   0.1566                                     
REMARK   3      T33:   0.1474 T12:   0.0131                                     
REMARK   3      T13:   0.0762 T23:   0.0513                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.0787 L22:   5.7864                                     
REMARK   3      L33:   2.4670 L12:   2.2516                                     
REMARK   3      L13:  -0.5042 L23:  -1.8745                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0270 S12:   0.2754 S13:   0.1921                       
REMARK   3      S21:  -0.4753 S22:   0.0993 S23:  -0.0840                       
REMARK   3      S31:   0.1014 S32:  -0.0674 S33:  -0.1262                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 38:49)                              
REMARK   3    ORIGIN FOR THE GROUP (A):   7.9578 -14.0138  -1.8039              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3009 T22:   0.4013                                     
REMARK   3      T33:   0.5159 T12:   0.1010                                     
REMARK   3      T13:   0.0056 T23:   0.1654                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.2155 L22:   0.4393                                     
REMARK   3      L33:   3.8757 L12:  -0.1073                                     
REMARK   3      L13:   2.5354 L23:   1.1507                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2208 S12:   0.2163 S13:   0.3765                       
REMARK   3      S21:  -0.4103 S22:   0.2246 S23:   0.9744                       
REMARK   3      S31:  -0.3641 S32:  -0.6024 S33:  -0.4129                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 50:71)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  23.5301  -9.7485  -3.9424              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2849 T22:   0.2015                                     
REMARK   3      T33:   0.2294 T12:   0.1000                                     
REMARK   3      T13:   0.0950 T23:   0.0553                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.8487 L22:   2.2356                                     
REMARK   3      L33:   2.7496 L12:   1.5548                                     
REMARK   3      L13:  -0.4835 L23:  -0.3048                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0039 S12:   0.3173 S13:   0.2909                       
REMARK   3      S21:  -0.2697 S22:   0.0214 S23:   0.0070                       
REMARK   3      S31:  -0.1443 S32:  -0.4120 S33:  -0.0229                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 72:88)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  33.7032  -8.4678   2.9364              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1903 T22:   0.2408                                     
REMARK   3      T33:   0.1976 T12:   0.0347                                     
REMARK   3      T13:   0.0425 T23:   0.0817                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.8475 L22:   4.5897                                     
REMARK   3      L33:   4.0124 L12:  -0.3547                                     
REMARK   3      L13:  -1.6800 L23:   1.1024                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1070 S12:  -0.1144 S13:  -0.1333                       
REMARK   3      S21:  -0.1446 S22:  -0.1765 S23:  -0.5440                       
REMARK   3      S31:  -0.1022 S32:   0.6653 S33:   0.2437                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 89:106)                             
REMARK   3    ORIGIN FOR THE GROUP (A):  21.4415   2.3528  13.3873              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2396 T22:   0.1270                                     
REMARK   3      T33:   0.1542 T12:   0.0116                                     
REMARK   3      T13:   0.0693 T23:   0.0328                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.1668 L22:   7.0663                                     
REMARK   3      L33:   3.6925 L12:   1.4822                                     
REMARK   3      L13:  -1.3376 L23:   1.0644                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0094 S12:   0.2250 S13:   0.0859                       
REMARK   3      S21:  -0.5124 S22:  -0.0507 S23:  -0.1537                       
REMARK   3      S31:  -0.2344 S32:   0.0343 S33:   0.0615                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 107:114)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  18.4821  -5.0622  -0.9158              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3801 T22:   0.3550                                     
REMARK   3      T33:   0.3982 T12:   0.2136                                     
REMARK   3      T13:   0.1925 T23:   0.0573                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.0827 L22:   5.0470                                     
REMARK   3      L33:   6.5758 L12:   1.1625                                     
REMARK   3      L13:   4.1518 L23:   0.9471                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3101 S12:   0.1351 S13:   0.8991                       
REMARK   3      S21:  -0.2881 S22:  -0.5097 S23:   0.3805                       
REMARK   3      S31:  -0.6564 S32:  -0.7091 S33:   0.1765                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 115:143)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  29.7644 -15.1816   1.2708              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1556 T22:   0.1916                                     
REMARK   3      T33:   0.2284 T12:   0.0309                                     
REMARK   3      T13:   0.0899 T23:   0.0898                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.7298 L22:   3.1515                                     
REMARK   3      L33:   1.7629 L12:   0.0243                                     
REMARK   3      L13:  -0.4759 L23:  -0.2295                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0645 S12:  -0.1963 S13:  -0.1938                       
REMARK   3      S21:  -0.4179 S22:  -0.2447 S23:  -0.4471                       
REMARK   3      S31:   0.2691 S32:   0.2491 S33:   0.2533                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 144:154)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  20.6049 -15.7876  15.6567              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1003 T22:   0.1252                                     
REMARK   3      T33:   0.1406 T12:   0.0003                                     
REMARK   3      T13:  -0.0041 T23:   0.0311                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.3580 L22:   6.7833                                     
REMARK   3      L33:   6.3518 L12:  -1.9241                                     
REMARK   3      L13:  -2.6961 L23:   3.7711                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1298 S12:   0.0433 S13:  -0.1331                       
REMARK   3      S21:  -0.1533 S22:   0.0314 S23:   0.3414                       
REMARK   3      S31:  -0.3362 S32:  -0.1531 S33:  -0.1433                       
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 155:171)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  16.3988 -21.3985  23.3834              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0733 T22:   0.1477                                     
REMARK   3      T33:   0.1800 T12:   0.0472                                     
REMARK   3      T13:   0.0360 T23:  -0.0166                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.3839 L22:   3.7001                                     
REMARK   3      L33:   3.4224 L12:   0.4581                                     
REMARK   3      L13:  -0.8647 L23:  -0.9689                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0038 S12:   0.1117 S13:  -0.3193                       
REMARK   3      S21:   0.2862 S22:  -0.1737 S23:  -0.1229                       
REMARK   3      S31:   0.2418 S32:   0.2202 S33:   0.1606                       
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 172:195)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  15.5380 -27.2841  18.7043              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1790 T22:   0.1076                                     
REMARK   3      T33:   0.2094 T12:   0.0509                                     
REMARK   3      T13:   0.0783 T23:  -0.0258                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.9651 L22:   1.9598                                     
REMARK   3      L33:   2.0411 L12:   0.5759                                     
REMARK   3      L13:  -0.3912 L23:  -0.0012                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1897 S12:   0.0257 S13:  -0.3318                       
REMARK   3      S21:   0.0190 S22:  -0.1348 S23:  -0.0711                       
REMARK   3      S31:   0.3826 S32:   0.1083 S33:   0.2196                       
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 196:221)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   6.8454 -32.3243  19.9295              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3366 T22:   0.1482                                     
REMARK   3      T33:   0.2888 T12:  -0.0738                                     
REMARK   3      T13:   0.1633 T23:  -0.0750                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.7066 L22:   1.1772                                     
REMARK   3      L33:   2.6838 L12:  -1.2567                                     
REMARK   3      L13:  -1.2637 L23:   1.5945                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1203 S12:  -0.0752 S13:  -0.1177                       
REMARK   3      S21:   0.4435 S22:  -0.1794 S23:   0.2111                       
REMARK   3      S31:   0.4617 S32:  -0.3849 S33:   0.2406                       
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 222:229)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   7.9285 -28.7712  34.2022              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3210 T22:   0.1571                                     
REMARK   3      T33:   0.2545 T12:  -0.0281                                     
REMARK   3      T13:   0.1491 T23:   0.0058                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.7938 L22:   6.7955                                     
REMARK   3      L33:   6.5732 L12:   5.9172                                     
REMARK   3      L13:   5.7466 L23:   5.0573                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0803 S12:  -0.3379 S13:  -0.5165                       
REMARK   3      S21:   0.4851 S22:  -0.1410 S23:   0.0299                       
REMARK   3      S31:   0.6919 S32:  -0.5572 S33:   0.0263                       
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 230:258)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   6.2668 -18.8715  24.1170              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1337 T22:   0.1330                                     
REMARK   3      T33:   0.1711 T12:   0.0127                                     
REMARK   3      T13:   0.0278 T23:  -0.0682                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.4917 L22:   2.0523                                     
REMARK   3      L33:   2.7227 L12:  -0.6079                                     
REMARK   3      L13:  -0.6863 L23:  -1.4536                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0148 S12:   0.0984 S13:  -0.2629                       
REMARK   3      S21:   0.0344 S22:  -0.1007 S23:   0.3141                       
REMARK   3      S31:  -0.0546 S32:  -0.3213 S33:   0.1051                       
REMARK   3   TLS GROUP : 15                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 259:277)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  -1.4236 -12.7291  21.9357              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0939 T22:   0.2506                                     
REMARK   3      T33:   0.2845 T12:   0.0208                                     
REMARK   3      T13:  -0.1324 T23:  -0.1340                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.4111 L22:   0.5409                                     
REMARK   3      L33:   2.0872 L12:  -0.0953                                     
REMARK   3      L13:   0.6743 L23:  -0.1030                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0557 S12:   0.3675 S13:   0.0213                       
REMARK   3      S21:  -0.1288 S22:  -0.0895 S23:   0.1934                       
REMARK   3      S31:   0.1151 S32:  -0.3162 S33:  -0.0128                       
REMARK   3   TLS GROUP : 16                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 278:292)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  12.8800 -10.6930  22.6108              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1186 T22:   0.0636                                     
REMARK   3      T33:   0.0971 T12:  -0.0001                                     
REMARK   3      T13:  -0.0111 T23:  -0.0223                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.4375 L22:   3.2079                                     
REMARK   3      L33:   7.1788 L12:   1.2021                                     
REMARK   3      L13:  -3.1310 L23:  -1.6355                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0600 S12:   0.1053 S13:   0.0154                       
REMARK   3      S21:  -0.2207 S22:  -0.0775 S23:  -0.0356                       
REMARK   3      S31:  -0.1972 S32:  -0.1327 S33:   0.0025                       
REMARK   3   TLS GROUP : 17                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 293:319)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  27.2429 -21.4610  11.4772              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1867 T22:   0.1357                                     
REMARK   3      T33:   0.1412 T12:   0.0327                                     
REMARK   3      T13:   0.0464 T23:   0.0515                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.6699 L22:   5.8827                                     
REMARK   3      L33:   3.1640 L12:   1.7223                                     
REMARK   3      L13:   0.9368 L23:   1.8210                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1612 S12:  -0.0030 S13:  -0.2416                       
REMARK   3      S21:  -0.1701 S22:   0.2452 S23:  -0.4991                       
REMARK   3      S31:   0.4560 S32:   0.2014 S33:  -0.0738                       
REMARK   3   TLS GROUP : 18                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 320:332)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  15.9025 -24.1477 -10.0652              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.7420 T22:   0.3716                                     
REMARK   3      T33:   0.2544 T12:  -0.2983                                     
REMARK   3      T13:   0.0829 T23:  -0.0076                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.6428 L22:   2.6215                                     
REMARK   3      L33:   2.6550 L12:   1.6416                                     
REMARK   3      L13:  -2.6424 L23:  -1.7808                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3497 S12:   0.5898 S13:   0.1199                       
REMARK   3      S21:  -0.5856 S22:   0.2449 S23:   0.1627                       
REMARK   3      S31:   0.4475 S32:  -0.4494 S33:  -0.0044                       
REMARK   3   TLS GROUP : 19                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 333:340)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   6.0637 -23.4222  -1.5055              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3447 T22:   0.6347                                     
REMARK   3      T33:   0.6831 T12:   0.1846                                     
REMARK   3      T13:  -0.0077 T23:  -0.2585                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.4421 L22:   8.8288                                     
REMARK   3      L33:   4.4446 L12:   1.0080                                     
REMARK   3      L13:   0.0324 L23:  -5.9858                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.8223 S12:  -1.2055 S13:   0.3390                       
REMARK   3      S21:   0.9907 S22:   1.0991 S23:   0.5908                       
REMARK   3      S31:  -0.9563 S32:  -1.1529 S33:  -0.2160                       
REMARK   3   TLS GROUP : 20                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 341:346)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  21.3410 -23.4336  -3.8800              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5125 T22:   0.1158                                     
REMARK   3      T33:   0.1733 T12:  -0.1008                                     
REMARK   3      T13:  -0.0334 T23:   0.0688                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.5859 L22:   2.7512                                     
REMARK   3      L33:   2.0123 L12:  -0.0859                                     
REMARK   3      L13:  -2.9807 L23:  -0.0287                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0528 S12:   0.3223 S13:   0.2334                       
REMARK   3      S21:  -0.4524 S22:   0.1297 S23:  -0.1361                       
REMARK   3      S31:   0.1173 S32:  -0.1495 S33:  -0.0629                       
REMARK   3   TLS GROUP : 21                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 1:24)                               
REMARK   3    ORIGIN FOR THE GROUP (A): -16.5245  -8.3034  59.4006              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1238 T22:   0.4203                                     
REMARK   3      T33:   0.3250 T12:  -0.1005                                     
REMARK   3      T13:  -0.0167 T23:   0.1403                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.0440 L22:   2.8951                                     
REMARK   3      L33:   1.1819 L12:  -0.7242                                     
REMARK   3      L13:   0.8842 L23:   0.3244                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1474 S12:   0.0249 S13:   0.1513                       
REMARK   3      S21:  -0.2280 S22:   0.0456 S23:   0.7322                       
REMARK   3      S31:  -0.0105 S32:  -0.4876 S33:   0.0764                       
REMARK   3   TLS GROUP : 22                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 25:41)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  -4.0388  -7.3072  58.8674              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0496 T22:   0.2094                                     
REMARK   3      T33:   0.1098 T12:  -0.0482                                     
REMARK   3      T13:   0.0005 T23:   0.0005                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.8124 L22:   5.8584                                     
REMARK   3      L33:   6.0880 L12:  -1.4204                                     
REMARK   3      L13:   1.7488 L23:  -2.5519                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1272 S12:   0.1360 S13:  -0.0983                       
REMARK   3      S21:   0.0382 S22:  -0.1157 S23:   0.0642                       
REMARK   3      S31:   0.2555 S32:   0.1182 S33:  -0.0190                       
REMARK   3   TLS GROUP : 23                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 42:57)                              
REMARK   3    ORIGIN FOR THE GROUP (A): -15.9697  -8.9807  46.0640              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2425 T22:   0.3493                                     
REMARK   3      T33:   0.4138 T12:  -0.0864                                     
REMARK   3      T13:  -0.3622 T23:   0.0308                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2449 L22:   1.3386                                     
REMARK   3      L33:   0.6046 L12:   0.1320                                     
REMARK   3      L13:   0.2591 L23:  -0.3664                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0227 S12:   0.2465 S13:  -0.0418                       
REMARK   3      S21:  -0.2866 S22:   0.0065 S23:   0.2897                       
REMARK   3      S31:   0.0463 S32:  -0.2322 S33:  -0.0881                       
REMARK   3   TLS GROUP : 24                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 58:87)                              
REMARK   3    ORIGIN FOR THE GROUP (A):   2.1413  -7.4649  62.3368              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2052 T22:   0.2255                                     
REMARK   3      T33:   0.1604 T12:  -0.0735                                     
REMARK   3      T13:  -0.0517 T23:   0.0366                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.4009 L22:   2.4606                                     
REMARK   3      L33:   3.0677 L12:   0.7562                                     
REMARK   3      L13:  -0.3948 L23:   0.6321                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0477 S12:  -0.2921 S13:  -0.1871                       
REMARK   3      S21:   0.4960 S22:  -0.1745 S23:  -0.1857                       
REMARK   3      S31:   0.0282 S32:   0.4110 S33:   0.1055                       
REMARK   3   TLS GROUP : 25                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 88:105)                             
REMARK   3    ORIGIN FOR THE GROUP (A):   7.0447 -20.4786  46.0849              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1968 T22:   0.1680                                     
REMARK   3      T33:   0.1680 T12:   0.0015                                     
REMARK   3      T13:   0.0637 T23:   0.0503                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.6150 L22:   8.6378                                     
REMARK   3      L33:   3.2557 L12:  -2.5444                                     
REMARK   3      L13:   4.1184 L23:   0.7152                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0113 S12:   0.0750 S13:  -0.1437                       
REMARK   3      S21:   0.3028 S22:   0.1605 S23:   0.2092                       
REMARK   3      S31:   0.1499 S32:  -0.0212 S33:  -0.1753                       
REMARK   3   TLS GROUP : 26                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 106:114)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  -6.0444 -13.7520  50.8031              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2281 T22:   0.2403                                     
REMARK   3      T33:   0.1923 T12:  -0.0532                                     
REMARK   3      T13:  -0.0615 T23:  -0.0581                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.5455 L22:   7.7428                                     
REMARK   3      L33:   1.8524 L12:  -1.5757                                     
REMARK   3      L13:   0.3338 L23:  -3.7663                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0478 S12:   0.6095 S13:  -0.5097                       
REMARK   3      S21:  -0.6732 S22:  -0.3967 S23:   0.5552                       
REMARK   3      S31:   0.5545 S32:  -0.6658 S33:   0.3297                       
REMARK   3   TLS GROUP : 27                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 115:143)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   0.6154  -2.5408  59.2416              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1696 T22:   0.1861                                     
REMARK   3      T33:   0.1076 T12:  -0.0536                                     
REMARK   3      T13:  -0.0516 T23:   0.0197                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.5938 L22:   3.4328                                     
REMARK   3      L33:   1.7262 L12:   0.4355                                     
REMARK   3      L13:   0.1628 L23:  -0.3522                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0717 S12:  -0.1147 S13:   0.1840                       
REMARK   3      S21:   0.5462 S22:  -0.1273 S23:  -0.2060                       
REMARK   3      S31:  -0.1480 S32:   0.1877 S33:   0.0380                       
REMARK   3   TLS GROUP : 28                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 144:183)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   8.0095   2.8992  39.6762              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0851 T22:   0.1002                                     
REMARK   3      T33:   0.0978 T12:  -0.0020                                     
REMARK   3      T13:  -0.0314 T23:  -0.0146                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1073 L22:   2.8617                                     
REMARK   3      L33:   3.4153 L12:   0.1395                                     
REMARK   3      L13:  -0.5991 L23:  -0.7530                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0140 S12:  -0.0106 S13:  -0.0089                       
REMARK   3      S21:   0.0180 S22:  -0.1921 S23:  -0.0518                       
REMARK   3      S31:  -0.1096 S32:   0.0543 S33:   0.2128                       
REMARK   3   TLS GROUP : 29                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 184:205)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   2.1203  13.3067  35.1325              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1651 T22:   0.1079                                     
REMARK   3      T33:   0.1124 T12:   0.0564                                     
REMARK   3      T13:  -0.0160 T23:  -0.0252                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.9551 L22:   3.8151                                     
REMARK   3      L33:   2.1476 L12:  -2.2837                                     
REMARK   3      L13:   0.1794 L23:   0.3844                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1850 S12:   0.0852 S13:   0.1605                       
REMARK   3      S21:   0.0188 S22:  -0.2115 S23:  -0.0552                       
REMARK   3      S31:  -0.1724 S32:  -0.2722 S33:   0.0365                       
REMARK   3   TLS GROUP : 30                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 206:220)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   0.7347  12.8851  24.5865              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3608 T22:   0.2611                                     
REMARK   3      T33:   0.1926 T12:   0.3017                                     
REMARK   3      T13:  -0.2222 T23:  -0.0626                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1710 L22:   0.4998                                     
REMARK   3      L33:   1.8719 L12:   0.1184                                     
REMARK   3      L13:   0.1060 L23:   0.9419                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0659 S12:   0.1365 S13:  -0.0207                       
REMARK   3      S21:  -0.2148 S22:  -0.0845 S23:   0.0802                       
REMARK   3      S31:  -0.1165 S32:  -0.0747 S33:   0.0997                       
REMARK   3   TLS GROUP : 31                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 221:228)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  11.5659  10.9012  20.8408              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3171 T22:   0.1584                                     
REMARK   3      T33:   0.1855 T12:   0.0700                                     
REMARK   3      T13:   0.0089 T23:   0.0873                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   8.2234 L22:   5.6943                                     
REMARK   3      L33:   5.2280 L12:  -4.6797                                     
REMARK   3      L13:   3.9031 L23:  -1.8514                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0574 S12:   0.5516 S13:   0.6027                       
REMARK   3      S21:  -0.4320 S22:  -0.1081 S23:  -0.2939                       
REMARK   3      S31:  -0.1463 S32:   0.3006 S33:   0.1137                       
REMARK   3   TLS GROUP : 32                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 229:262)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   4.0349  -0.0173  27.4268              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1269 T22:   0.1575                                     
REMARK   3      T33:   0.1286 T12:   0.0569                                     
REMARK   3      T13:  -0.0460 T23:  -0.0647                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.6699 L22:   1.9805                                     
REMARK   3      L33:   1.4038 L12:   0.4451                                     
REMARK   3      L13:  -0.4031 L23:  -0.0749                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0272 S12:   0.0695 S13:   0.1447                       
REMARK   3      S21:  -0.3821 S22:  -0.2504 S23:   0.2428                       
REMARK   3      S31:  -0.1481 S32:  -0.3067 S33:   0.1977                       
REMARK   3   TLS GROUP : 33                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 263:277)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  -1.7060  -6.6636  20.1679              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1949 T22:   0.3131                                     
REMARK   3      T33:   0.2605 T12:   0.0917                                     
REMARK   3      T13:  -0.1039 T23:  -0.1027                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.7435 L22:   0.7398                                     
REMARK   3      L33:   0.0343 L12:   0.9162                                     
REMARK   3      L13:   0.1332 L23:  -0.0644                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0736 S12:   0.0373 S13:   0.3837                       
REMARK   3      S21:  -0.1255 S22:  -0.1637 S23:   0.3337                       
REMARK   3      S31:  -0.1956 S32:  -0.4286 S33:   0.0841                       
REMARK   3   TLS GROUP : 34                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 278:287)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   8.2581  -6.4022  26.6082              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1006 T22:   0.1191                                     
REMARK   3      T33:   0.1707 T12:   0.0591                                     
REMARK   3      T13:  -0.0356 T23:  -0.0521                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.6539 L22:   3.0925                                     
REMARK   3      L33:   4.7627 L12:   0.2634                                     
REMARK   3      L13:  -4.1293 L23:  -1.4171                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0705 S12:   0.0291 S13:  -0.0952                       
REMARK   3      S21:  -0.3546 S22:  -0.3086 S23:  -0.0051                       
REMARK   3      S31:   0.2141 S32:  -0.0153 S33:   0.3523                       
REMARK   3   TLS GROUP : 35                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 288:294)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   7.8385 -10.3825  47.8753              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1626 T22:   0.2329                                     
REMARK   3      T33:   0.2244 T12:  -0.0075                                     
REMARK   3      T13:  -0.0093 T23:   0.0412                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.3725 L22:   6.4726                                     
REMARK   3      L33:   3.9475 L12:  -4.6726                                     
REMARK   3      L13:   3.6489 L23:  -5.0550                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0791 S12:  -0.0463 S13:  -0.3913                       
REMARK   3      S21:   0.0219 S22:  -0.0320 S23:  -0.2764                       
REMARK   3      S31:   0.4101 S32:   0.1828 S33:   0.1029                       
REMARK   3   TLS GROUP : 36                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 295:305)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  11.2623  -1.5463  50.4263              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1033 T22:   0.2443                                     
REMARK   3      T33:   0.1670 T12:  -0.0234                                     
REMARK   3      T13:  -0.0532 T23:   0.0266                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.7978 L22:   4.5126                                     
REMARK   3      L33:   2.5775 L12:   3.4664                                     
REMARK   3      L13:   0.7157 L23:   2.4683                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0360 S12:  -0.1803 S13:  -0.1513                       
REMARK   3      S21:   0.2716 S22:   0.1451 S23:  -0.6803                       
REMARK   3      S31:   0.0211 S32:   0.6314 S33:  -0.1128                       
REMARK   3   TLS GROUP : 37                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 306:322)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   0.3634  10.6333  52.0309              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2077 T22:   0.1595                                     
REMARK   3      T33:   0.1444 T12:  -0.0587                                     
REMARK   3      T13:  -0.0286 T23:  -0.0613                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.6913 L22:   2.2193                                     
REMARK   3      L33:   1.9226 L12:   0.3500                                     
REMARK   3      L13:  -0.9442 L23:  -0.9384                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0821 S12:  -0.2821 S13:   0.4683                       
REMARK   3      S21:   0.3208 S22:   0.0753 S23:  -0.0405                       
REMARK   3      S31:  -0.1256 S32:   0.1228 S33:  -0.1235                       
REMARK   3   TLS GROUP : 38                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 323:331)                            
REMARK   3    ORIGIN FOR THE GROUP (A): -18.4795   3.9968  54.2008              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0965 T22:   0.4504                                     
REMARK   3      T33:   0.3809 T12:  -0.0041                                     
REMARK   3      T13:  -0.0033 T23:   0.0290                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.3832 L22:   1.6192                                     
REMARK   3      L33:   0.2103 L12:   0.7040                                     
REMARK   3      L13:   0.3430 L23:   0.5723                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0897 S12:  -0.2169 S13:  -0.0228                       
REMARK   3      S21:   0.0727 S22:  -0.1455 S23:   0.6532                       
REMARK   3      S31:  -0.0677 S32:  -0.4777 S33:   0.1994                       
REMARK   3   TLS GROUP : 39                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 332:340)                            
REMARK   3    ORIGIN FOR THE GROUP (A): -17.1241   7.3299  43.2545              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2783 T22:   0.2741                                     
REMARK   3      T33:   0.5288 T12:  -0.0442                                     
REMARK   3      T13:  -0.2518 T23:   0.0173                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.5704 L22:   0.3872                                     
REMARK   3      L33:   2.1617 L12:   0.5496                                     
REMARK   3      L13:   1.2190 L23:   0.9142                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.4886 S12:   0.7048 S13:   1.3448                       
REMARK   3      S21:  -0.2318 S22:   0.2613 S23:   0.2538                       
REMARK   3      S31:  -0.4483 S32:   0.0377 S33:   0.2783                       
REMARK   3   TLS GROUP : 40                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 341:346)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  -8.9866   5.1187  55.2039              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2230 T22:   0.1073                                     
REMARK   3      T33:   0.1849 T12:  -0.0047                                     
REMARK   3      T13:  -0.0078 T23:   0.0156                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.4514 L22:   3.8171                                     
REMARK   3      L33:   4.6636 L12:  -0.4524                                     
REMARK   3      L13:  -0.4570 L23:   4.2189                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1885 S12:  -0.2600 S13:   0.1048                       
REMARK   3      S21:   0.4365 S22:  -0.2843 S23:   0.1754                       
REMARK   3      S31:   0.0697 S32:  -0.1338 S33:   0.0947                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4A2C COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 08-MAR-12.                  
REMARK 100 THE PDBE ID CODE IS EBI-49775.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 18-JUL-11                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : ID14-4                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9334                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD(QUANTUM 315R)                  
REMARK 200  DETECTOR MANUFACTURER          : ADSC                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 56481                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.87                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 29.80                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.0                                
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 95.9                               
REMARK 200  DATA REDUNDANCY                : 3.7                                
REMARK 200  R MERGE                    (I) : 0.09                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 9.20                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.87                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.97                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 95.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.7                                
REMARK 200  R MERGE FOR SHELL          (I) : 0.53                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.50                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: PDB ENTRY 2DQ4                                       
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 49                                        
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.4                      
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PH 6.5                                   
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y+1/2,-Z                                             
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000       38.57000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 3800 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 26860 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -45.4 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   NH1  ARG A   228     OE2  GLU B    94              1.97            
REMARK 500   O  A SER A   325     O    HOH A  2282              2.16            
REMARK 500   O  B SER A   325     O    HOH A  2282              2.13            
REMARK 500   O    ALA B   104     O    HOH B  2132              2.17            
REMARK 500   O    HOH A  2087     O    HOH A  2191              2.15            
REMARK 500   O    HOH A  2116     O    HOH A  2256              2.06            
REMARK 500   O    HOH A  2199     O    HOH A  2201              2.06            
REMARK 500   O    HOH B  2099     O    HOH B  2310              2.11            
REMARK 500   O    HOH B  2171     O    HOH B  2172              2.12            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    ASP A   9   N   -  CA  -  C   ANGL. DEV. =  16.4 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    ILE A  19      123.20    -38.49                                   
REMARK 500    ASN A  48     -121.18     60.22                                   
REMARK 500    PHE A  90       -3.07     79.10                                   
REMARK 500    SER A 111      -60.79   -144.48                                   
REMARK 500    MET A 288     -141.21     56.86                                   
REMARK 500    ASN A 289       48.13   -157.47                                   
REMARK 500    ALA A 334     -126.33     52.24                                   
REMARK 500    GLU B  60       79.42   -119.34                                   
REMARK 500    SER B 111      -59.21   -139.05                                   
REMARK 500    MET B 288     -138.39     49.94                                   
REMARK 500    ASN B 289       47.04   -165.54                                   
REMARK 500    TRP B 294      135.09    -36.68                                   
REMARK 500    SER B 322     -168.39    -74.11                                   
REMARK 500    ALA B 337      155.55    -41.89                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 THR A    8     ASP A    9                 -122.91                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR                        
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE                                    
REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN                            
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE                   
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500  M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                 
REMARK 500    ASP A   9        18.6      L          L   OUTSIDE RANGE           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NI A1347  NI                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  38   SG                                                     
REMARK 620 2 HIS A  59   NE2 107.9                                              
REMARK 620 N                    1                                               
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NI A1348  NI                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 GLU A 300   OE2                                                    
REMARK 620 2 HIS B 267   ND1 103.6                                              
REMARK 620 3 HIS A 267   ND1 124.4 116.5                                        
REMARK 620 4 HOH A2238   O   100.3 115.7  95.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NI B1347  NI                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  38   SG                                                     
REMARK 620 2 HIS B  59   NE2 100.3                                              
REMARK 620 3 HOH B2165   O   116.0 136.0                                        
REMARK 620 4 GLU B  60   OE2  83.6 103.6 104.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN A1349  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 103   SG                                                     
REMARK 620 2 CYS A  95   SG  104.8                                              
REMARK 620 3 CYS A  89   SG  105.6 118.9                                        
REMARK 620 4 CYS A  92   SG  117.2 105.9 105.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN B1348  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  92   SG                                                     
REMARK 620 2 CYS B 103   SG  116.7                                              
REMARK 620 3 CYS B  89   SG  106.4 109.2                                        
REMARK 620 4 CYS B  95   SG  102.7 103.5 118.8                                  
REMARK 620 N                    1     2     3                                   
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  NI A1347                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  NI A1348                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  ZN A1349                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  NI B1347                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  ZN B1348                 
DBREF  4A2C A    1   346  UNP    P0A9S3   GATD_ECOLI       1    346             
DBREF  4A2C B    1   346  UNP    P0A9S3   GATD_ECOLI       1    346             
SEQRES   1 A  346  MET LYS SER VAL VAL ASN ASP THR ASP GLY ILE VAL ARG          
SEQRES   2 A  346  VAL ALA GLU SER VAL ILE PRO GLU ILE LYS HIS GLN ASP          
SEQRES   3 A  346  GLU VAL ARG VAL LYS ILE ALA SER SER GLY LEU CYS GLY          
SEQRES   4 A  346  SER ASP LEU PRO ARG ILE PHE LYS ASN GLY ALA HIS TYR          
SEQRES   5 A  346  TYR PRO ILE THR LEU GLY HIS GLU PHE SER GLY TYR ILE          
SEQRES   6 A  346  ASP ALA VAL GLY SER GLY VAL ASP ASP LEU HIS PRO GLY          
SEQRES   7 A  346  ASP ALA VAL ALA CYS VAL PRO LEU LEU PRO CYS PHE THR          
SEQRES   8 A  346  CYS PRO GLU CYS LEU LYS GLY PHE TYR SER GLN CYS ALA          
SEQRES   9 A  346  LYS TYR ASP PHE ILE GLY SER ARG ARG ASP GLY GLY PHE          
SEQRES  10 A  346  ALA GLU TYR ILE VAL VAL LYS ARG LYS ASN VAL PHE ALA          
SEQRES  11 A  346  LEU PRO THR ASP MET PRO ILE GLU ASP GLY ALA PHE ILE          
SEQRES  12 A  346  GLU PRO ILE THR VAL GLY LEU HIS ALA PHE HIS LEU ALA          
SEQRES  13 A  346  GLN GLY CYS GLU ASN LYS ASN VAL ILE ILE ILE GLY ALA          
SEQRES  14 A  346  GLY THR ILE GLY LEU LEU ALA ILE GLN CYS ALA VAL ALA          
SEQRES  15 A  346  LEU GLY ALA LYS SER VAL THR ALA ILE ASP ILE SER SER          
SEQRES  16 A  346  GLU LYS LEU ALA LEU ALA LYS SER PHE GLY ALA MET GLN          
SEQRES  17 A  346  THR PHE ASN SER SER GLU MET SER ALA PRO GLN MET GLN          
SEQRES  18 A  346  SER VAL LEU ARG GLU LEU ARG PHE ASN GLN LEU ILE LEU          
SEQRES  19 A  346  GLU THR ALA GLY VAL PRO GLN THR VAL GLU LEU ALA VAL          
SEQRES  20 A  346  GLU ILE ALA GLY PRO HIS ALA GLN LEU ALA LEU VAL GLY          
SEQRES  21 A  346  THR LEU HIS GLN ASP LEU HIS LEU THR SER ALA THR PHE          
SEQRES  22 A  346  GLY LYS ILE LEU ARG LYS GLU LEU THR VAL ILE GLY SER          
SEQRES  23 A  346  TRP MET ASN TYR SER SER PRO TRP PRO GLY GLN GLU TRP          
SEQRES  24 A  346  GLU THR ALA SER ARG LEU LEU THR GLU ARG LYS LEU SER          
SEQRES  25 A  346  LEU GLU PRO LEU ILE ALA HIS ARG GLY SER PHE GLU SER          
SEQRES  26 A  346  PHE ALA GLN ALA VAL ARG ASP ILE ALA ARG ASN ALA MET          
SEQRES  27 A  346  PRO GLY LYS VAL LEU LEU ILE PRO                              
SEQRES   1 B  346  MET LYS SER VAL VAL ASN ASP THR ASP GLY ILE VAL ARG          
SEQRES   2 B  346  VAL ALA GLU SER VAL ILE PRO GLU ILE LYS HIS GLN ASP          
SEQRES   3 B  346  GLU VAL ARG VAL LYS ILE ALA SER SER GLY LEU CYS GLY          
SEQRES   4 B  346  SER ASP LEU PRO ARG ILE PHE LYS ASN GLY ALA HIS TYR          
SEQRES   5 B  346  TYR PRO ILE THR LEU GLY HIS GLU PHE SER GLY TYR ILE          
SEQRES   6 B  346  ASP ALA VAL GLY SER GLY VAL ASP ASP LEU HIS PRO GLY          
SEQRES   7 B  346  ASP ALA VAL ALA CYS VAL PRO LEU LEU PRO CYS PHE THR          
SEQRES   8 B  346  CYS PRO GLU CYS LEU LYS GLY PHE TYR SER GLN CYS ALA          
SEQRES   9 B  346  LYS TYR ASP PHE ILE GLY SER ARG ARG ASP GLY GLY PHE          
SEQRES  10 B  346  ALA GLU TYR ILE VAL VAL LYS ARG LYS ASN VAL PHE ALA          
SEQRES  11 B  346  LEU PRO THR ASP MET PRO ILE GLU ASP GLY ALA PHE ILE          
SEQRES  12 B  346  GLU PRO ILE THR VAL GLY LEU HIS ALA PHE HIS LEU ALA          
SEQRES  13 B  346  GLN GLY CYS GLU ASN LYS ASN VAL ILE ILE ILE GLY ALA          
SEQRES  14 B  346  GLY THR ILE GLY LEU LEU ALA ILE GLN CYS ALA VAL ALA          
SEQRES  15 B  346  LEU GLY ALA LYS SER VAL THR ALA ILE ASP ILE SER SER          
SEQRES  16 B  346  GLU LYS LEU ALA LEU ALA LYS SER PHE GLY ALA MET GLN          
SEQRES  17 B  346  THR PHE ASN SER SER GLU MET SER ALA PRO GLN MET GLN          
SEQRES  18 B  346  SER VAL LEU ARG GLU LEU ARG PHE ASN GLN LEU ILE LEU          
SEQRES  19 B  346  GLU THR ALA GLY VAL PRO GLN THR VAL GLU LEU ALA VAL          
SEQRES  20 B  346  GLU ILE ALA GLY PRO HIS ALA GLN LEU ALA LEU VAL GLY          
SEQRES  21 B  346  THR LEU HIS GLN ASP LEU HIS LEU THR SER ALA THR PHE          
SEQRES  22 B  346  GLY LYS ILE LEU ARG LYS GLU LEU THR VAL ILE GLY SER          
SEQRES  23 B  346  TRP MET ASN TYR SER SER PRO TRP PRO GLY GLN GLU TRP          
SEQRES  24 B  346  GLU THR ALA SER ARG LEU LEU THR GLU ARG LYS LEU SER          
SEQRES  25 B  346  LEU GLU PRO LEU ILE ALA HIS ARG GLY SER PHE GLU SER          
SEQRES  26 B  346  PHE ALA GLN ALA VAL ARG ASP ILE ALA ARG ASN ALA MET          
SEQRES  27 B  346  PRO GLY LYS VAL LEU LEU ILE PRO                              
HET     NI  A1347       1                                                       
HET     NI  A1348       1                                                       
HET     ZN  A1349       1                                                       
HET     NI  B1347       1                                                       
HET     ZN  B1348       1                                                       
HETNAM      NI NICKEL (II) ION                                                  
HETNAM      ZN ZINC ION                                                         
FORMUL   3   NI    3(NI 2+)                                                     
FORMUL   4   ZN    2(ZN 2+)                                                     
FORMUL   5  HOH   *608(H2 O)                                                    
HELIX    1   1 SER A   40  LYS A   47  1                                   8    
HELIX    2   2 CYS A   92  LYS A   97  1                                   6    
HELIX    3   3 PHE A   99  CYS A  103  5                                   5    
HELIX    4   4 PRO A  136  ALA A  141  5                                   6    
HELIX    5   5 PHE A  142  ALA A  156  1                                  15    
HELIX    6   6 GLY A  170  LEU A  183  1                                  14    
HELIX    7   7 SER A  194  PHE A  204  1                                  11    
HELIX    8   8 SER A  216  ARG A  225  1                                  10    
HELIX    9   9 GLU A  226  ARG A  228  5                                   3    
HELIX   10  10 VAL A  239  ALA A  250  1                                  12    
HELIX   11  11 THR A  269  GLU A  280  1                                  12    
HELIX   12  12 GLY A  296  GLU A  308  1                                  13    
HELIX   13  13 LEU A  313  PRO A  315  5                                   3    
HELIX   14  14 SER A  322  ALA A  334  1                                  13    
HELIX   15  15 SER B   40  LYS B   47  1                                   8    
HELIX   16  16 CYS B   92  LYS B   97  1                                   6    
HELIX   17  17 PHE B   99  CYS B  103  5                                   5    
HELIX   18  18 PRO B  136  ALA B  141  5                                   6    
HELIX   19  19 PHE B  142  ALA B  156  1                                  15    
HELIX   20  20 GLY B  170  GLY B  184  1                                  15    
HELIX   21  21 SER B  194  PHE B  204  1                                  11    
HELIX   22  22 SER B  216  ARG B  225  1                                  10    
HELIX   23  23 GLU B  226  ARG B  228  5                                   3    
HELIX   24  24 VAL B  239  ALA B  250  1                                  12    
HELIX   25  25 THR B  269  LYS B  279  1                                  11    
HELIX   26  26 GLY B  296  GLU B  308  1                                  13    
HELIX   27  27 LEU B  313  PRO B  315  5                                   3    
HELIX   28  28 SER B  322  ASP B  332  1                                  11    
HELIX   29  29 ILE B  333  ARG B  335  5                                   3    
SHEET    1  AA 2 LYS A   2  ASN A   6  0                                        
SHEET    2  AA 2 VAL A  12  GLU A  16 -1  O  ARG A  13   N  VAL A   5           
SHEET    1  AB 2 TYR A 120  LYS A 124  0                                        
SHEET    2  AB 2 GLU A  27  GLY A  36 -1  O  VAL A  28   N  VAL A 123           
SHEET    1  AC 6 VAL A 128  ALA A 130  0                                        
SHEET    2  AC 6 ALA A  80  CYS A  83 -1  O  ALA A  82   N  PHE A 129           
SHEET    3  AC 6 GLU A  60  VAL A  68 -1  O  PHE A  61   N  CYS A  83           
SHEET    4  AC 6 GLU A  27  GLY A  36 -1  O  ARG A  29   N  ASP A  66           
SHEET    5  AC 6 LYS A 341  LEU A 344 -1  O  LEU A 344   N  SER A  35           
SHEET    6  AC 6 ILE A 317  GLY A 321 -1  N  ALA A 318   O  LYS A 341           
SHEET    1  AD 5 VAL A 128  ALA A 130  0                                        
SHEET    2  AD 5 ALA A  80  CYS A  83 -1  O  ALA A  82   N  PHE A 129           
SHEET    3  AD 5 GLU A  60  VAL A  68 -1  O  PHE A  61   N  CYS A  83           
SHEET    4  AD 5 GLU A  27  GLY A  36 -1  O  ARG A  29   N  ASP A  66           
SHEET    5  AD 5 TYR A 120  LYS A 124 -1  O  ILE A 121   N  VAL A  30           
SHEET    1  AE 2 LEU A  86  LEU A  87  0                                        
SHEET    2  AE 2 ASP A 107  PHE A 108 -1  O  ASP A 107   N  LEU A  87           
SHEET    1  AF12 GLN A 208  ASN A 211  0                                        
SHEET    2  AF12 SER A 187  ASP A 192  1  O  ALA A 190   N  PHE A 210           
SHEET    3  AF12 ASN A 163  ILE A 167  1  O  VAL A 164   N  THR A 189           
SHEET    4  AF12 GLN A 231  GLU A 235  1  O  LEU A 232   N  ILE A 165           
SHEET    5  AF12 GLN A 255  LEU A 258  1  O  GLN A 255   N  ILE A 233           
SHEET    6  AF12 THR A 282  GLY A 285  1  O  THR A 282   N  LEU A 256           
SHEET    7  AF12 THR B 282  GLY B 285 -1  O  VAL B 283   N  VAL A 283           
SHEET    8  AF12 GLN B 255  LEU B 258  1  O  LEU B 256   N  ILE B 284           
SHEET    9  AF12 GLN B 231  GLU B 235  1  O  GLN B 231   N  GLN B 255           
SHEET   10  AF12 ASN B 163  ILE B 167  1  O  ASN B 163   N  LEU B 232           
SHEET   11  AF12 SER B 187  ASP B 192  1  O  SER B 187   N  VAL B 164           
SHEET   12  AF12 GLN B 208  ASN B 211  1  O  GLN B 208   N  ALA B 190           
SHEET    1  AG 2 LEU A 266  LEU A 268  0                                        
SHEET    2  AG 2 LEU B 266  LEU B 268 -1  O  LEU B 266   N  LEU A 268           
SHEET    1  BA 2 LYS B   2  ASN B   6  0                                        
SHEET    2  BA 2 VAL B  12  GLU B  16 -1  O  ARG B  13   N  VAL B   5           
SHEET    1  BB 2 TYR B 120  LYS B 124  0                                        
SHEET    2  BB 2 GLU B  27  GLY B  36 -1  O  VAL B  28   N  VAL B 123           
SHEET    1  BC 6 VAL B 128  ALA B 130  0                                        
SHEET    2  BC 6 ALA B  80  CYS B  83 -1  O  ALA B  82   N  PHE B 129           
SHEET    3  BC 6 GLU B  60  VAL B  68 -1  O  PHE B  61   N  CYS B  83           
SHEET    4  BC 6 GLU B  27  GLY B  36 -1  O  ARG B  29   N  ASP B  66           
SHEET    5  BC 6 LYS B 341  LEU B 344 -1  O  LEU B 344   N  SER B  35           
SHEET    6  BC 6 ILE B 317  GLY B 321 -1  N  ALA B 318   O  LYS B 341           
SHEET    1  BD 5 VAL B 128  ALA B 130  0                                        
SHEET    2  BD 5 ALA B  80  CYS B  83 -1  O  ALA B  82   N  PHE B 129           
SHEET    3  BD 5 GLU B  60  VAL B  68 -1  O  PHE B  61   N  CYS B  83           
SHEET    4  BD 5 GLU B  27  GLY B  36 -1  O  ARG B  29   N  ASP B  66           
SHEET    5  BD 5 TYR B 120  LYS B 124 -1  O  ILE B 121   N  VAL B  30           
SHEET    1  BE 2 LEU B  86  LEU B  87  0                                        
SHEET    2  BE 2 ASP B 107  PHE B 108 -1  O  ASP B 107   N  LEU B  87           
LINK        NI    NI A1347                 SG  CYS A  38     1555   1555  2.56  
LINK        NI    NI A1347                 NE2 HIS A  59     1555   1555  2.28  
LINK        NI    NI A1348                 OE2 GLU A 300     1555   1455  2.22  
LINK        NI    NI A1348                 ND1 HIS B 267     1555   1555  2.38  
LINK        NI    NI A1348                 ND1 HIS A 267     1555   1555  2.29  
LINK        NI    NI A1348                 O   HOH A2238     1555   1555  2.29  
LINK        ZN    ZN A1349                 SG  CYS A  92     1555   1555  2.32  
LINK        ZN    ZN A1349                 SG  CYS A  89     1555   1555  2.34  
LINK        ZN    ZN A1349                 SG  CYS A  95     1555   1555  2.31  
LINK        ZN    ZN A1349                 SG  CYS A 103     1555   1555  2.35  
LINK        NI    NI B1347                 OE2 GLU B  60     1555   1555  2.61  
LINK        NI    NI B1347                 O   HOH B2165     1555   1555  2.40  
LINK        NI    NI B1347                 NE2 HIS B  59     1555   1555  2.31  
LINK        NI    NI B1347                 SG  CYS B  38     1555   1555  2.40  
LINK        ZN    ZN B1348                 SG  CYS B 103     1555   1555  2.38  
LINK        ZN    ZN B1348                 SG  CYS B  89     1555   1555  2.29  
LINK        ZN    ZN B1348                 SG  CYS B  95     1555   1555  2.35  
LINK        ZN    ZN B1348                 SG  CYS B  92     1555   1555  2.24  
CISPEP   1 TYR A   53    PRO A   54          0        -7.75                     
CISPEP   2 SER A  292    PRO A  293          0        -4.15                     
CISPEP   3 TRP A  294    PRO A  295          0         0.34                     
CISPEP   4 TYR B   53    PRO B   54          0        -4.28                     
CISPEP   5 SER B  292    PRO B  293          0        -0.98                     
CISPEP   6 TRP B  294    PRO B  295          0        -4.42                     
SITE     1 AC1  4 CYS A  38  HIS A  59  GLU A  60  GLU A 144                    
SITE     1 AC2  4 HIS A 267  GLU A 300  HOH A2238  HIS B 267                    
SITE     1 AC3  5 CYS A  89  PHE A  90  CYS A  92  CYS A  95                    
SITE     2 AC3  5 CYS A 103                                                     
SITE     1 AC4  5 CYS B  38  HIS B  59  GLU B  60  GLU B 144                    
SITE     2 AC4  5 HOH B2165                                                     
SITE     1 AC5  4 CYS B  89  CYS B  92  CYS B  95  CYS B 103                    
CRYST1   43.720   77.140  107.510  90.00  95.36  90.00 P 1 21 1      4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.022873  0.000000  0.002146        0.00000                         
SCALE2      0.000000  0.012963  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.009342        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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