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Entry: 5TIR
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HEADER    OXIDOREDUCTASE                          03-OCT-16   5TIR              
TITLE     CRYSTAL STRUCTURE OF MN SUPEROXIDE DISMUTASE MUTANT M27V FROM         
TITLE    2 TRICHODERMA REESEI                                                   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SUPEROXIDE DISMUTASE;                                      
COMPND   3 CHAIN: A, B, C, D;                                                   
COMPND   4 EC: 1.15.1.1;                                                        
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HYPOCREA JECORINA (STRAIN QM6A);                
SOURCE   3 ORGANISM_TAXID: 431241;                                              
SOURCE   4 STRAIN: QM6A;                                                        
SOURCE   5 GENE: TRIREDRAFT_66345;                                              
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
SOURCE   9 EXPRESSION_SYSTEM_VARIANT: DE3                                       
KEYWDS    OXIDOREDUCTASE                                                        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    E.R.MENDOZA,J.BRANDAO-NETO,H.M.PEREIRA,J.R.S.FERREIRA JUNIOR,         
AUTHOR   2 R.C.GARRATT                                                          
REVDAT   1   11-OCT-17 5TIR    0                                                
JRNL        AUTH   E.R.MENDOZA,J.BRANDAO-NETO,H.M.PEREIRA,                      
JRNL        AUTH 2 J.R.S.FERREIRA JUNIOR,J.E.PENNER-HAHN,R.C.GARRATT            
JRNL        TITL   CRYSTAL STRUCTURE OF MN SUPEROXIDE DISMUTASE MUTANT M27V     
JRNL        TITL 2 FROM TRICHODERMA REESEI                                      
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.62 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.9_1692                                      
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT 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 : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.62                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 48.73                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 100.0                          
REMARK   3   NUMBER OF REFLECTIONS             : 107720                         
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.163                           
REMARK   3   R VALUE            (WORKING SET) : 0.162                           
REMARK   3   FREE R VALUE                     : 0.185                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 1.860                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2000                            
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 48.7558 -  3.9038    1.00     7962   150  0.1357 0.1475        
REMARK   3     2  3.9038 -  3.0987    1.00     7652   145  0.1495 0.1675        
REMARK   3     3  3.0987 -  2.7071    1.00     7620   145  0.1617 0.1840        
REMARK   3     4  2.7071 -  2.4596    1.00     7561   143  0.1533 0.1892        
REMARK   3     5  2.4596 -  2.2833    1.00     7545   143  0.1511 0.1603        
REMARK   3     6  2.2833 -  2.1487    1.00     7539   142  0.1498 0.1857        
REMARK   3     7  2.1487 -  2.0410    1.00     7522   142  0.1604 0.1994        
REMARK   3     8  2.0410 -  1.9522    1.00     7510   143  0.1667 0.2165        
REMARK   3     9  1.9522 -  1.8770    1.00     7485   141  0.1814 0.2017        
REMARK   3    10  1.8770 -  1.8123    1.00     7494   142  0.2032 0.2212        
REMARK   3    11  1.8123 -  1.7556    1.00     7473   141  0.2145 0.2446        
REMARK   3    12  1.7556 -  1.7054    1.00     7452   141  0.2348 0.2715        
REMARK   3    13  1.7054 -  1.6605    1.00     7460   142  0.2532 0.2758        
REMARK   3    14  1.6605 -  1.6200    1.00     7445   140  0.2685 0.2942        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.140            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 18.360           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 26.25                          
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           6609                                  
REMARK   3   ANGLE     :  1.078           9003                                  
REMARK   3   CHIRALITY :  0.045            973                                  
REMARK   3   PLANARITY :  0.006           1153                                  
REMARK   3   DIHEDRAL  : 11.895           2313                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 29                                         
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 2 THROUGH 98 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):   2.7662 -20.5840  -7.0910              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1257 T22:   0.1703                                     
REMARK   3      T33:   0.1450 T12:  -0.0217                                     
REMARK   3      T13:   0.0013 T23:  -0.0098                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.0670 L22:   1.4589                                     
REMARK   3      L33:   1.1259 L12:  -0.3285                                     
REMARK   3      L13:   0.4035 L23:  -0.7353                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0327 S12:  -0.0409 S13:  -0.1381                       
REMARK   3      S21:   0.0006 S22:   0.0619 S23:   0.1266                       
REMARK   3      S31:   0.0479 S32:  -0.1397 S33:  -0.0982                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 99 THROUGH 147 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):  22.4341 -24.3278 -15.0066              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1653 T22:   0.2380                                     
REMARK   3      T33:   0.1549 T12:   0.0312                                     
REMARK   3      T13:   0.0144 T23:  -0.0286                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.0070 L22:   2.8419                                     
REMARK   3      L33:   1.1341 L12:  -1.1022                                     
REMARK   3      L13:  -0.4553 L23:   0.1294                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1621 S12:   0.3958 S13:  -0.2001                       
REMARK   3      S21:  -0.3737 S22:  -0.2084 S23:  -0.1068                       
REMARK   3      S31:   0.1132 S32:   0.1014 S33:   0.0778                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 148 THROUGH 209 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  13.9326 -24.3099  -8.8719              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1368 T22:   0.1688                                     
REMARK   3      T33:   0.1507 T12:   0.0027                                     
REMARK   3      T13:  -0.0242 T23:  -0.0156                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.4736 L22:   1.9447                                     
REMARK   3      L33:   0.8950 L12:  -0.6232                                     
REMARK   3      L13:  -0.4389 L23:  -0.0347                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0966 S12:   0.2266 S13:  -0.1834                       
REMARK   3      S21:  -0.2595 S22:  -0.0875 S23:   0.1071                       
REMARK   3      S31:   0.1015 S32:  -0.0980 S33:  -0.0386                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 2 THROUGH 54 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):  26.9231  -0.1753   3.9557              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1859 T22:   0.1315                                     
REMARK   3      T33:   0.1628 T12:  -0.0163                                     
REMARK   3      T13:  -0.0528 T23:   0.0141                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.9655 L22:   0.9777                                     
REMARK   3      L33:   4.5503 L12:   0.4833                                     
REMARK   3      L13:  -2.4307 L23:  -0.3224                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0661 S12:  -0.2007 S13:   0.0255                       
REMARK   3      S21:   0.1683 S22:  -0.1062 S23:  -0.1284                       
REMARK   3      S31:  -0.2468 S32:   0.3128 S33:   0.0372                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 55 THROUGH 98 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  21.7425   5.1210  -1.1404              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1614 T22:   0.0994                                     
REMARK   3      T33:   0.1314 T12:  -0.0183                                     
REMARK   3      T13:  -0.0357 T23:   0.0071                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.2030 L22:   1.4650                                     
REMARK   3      L33:   4.1617 L12:  -0.7029                                     
REMARK   3      L13:  -2.1564 L23:   0.9781                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0166 S12:  -0.0887 S13:   0.0724                       
REMARK   3      S21:   0.1724 S22:  -0.0447 S23:   0.0082                       
REMARK   3      S31:  -0.2378 S32:   0.0572 S33:   0.0248                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 99 THROUGH 111 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):   1.9709  19.0640   1.5607              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4682 T22:   0.2687                                     
REMARK   3      T33:   0.3721 T12:   0.1579                                     
REMARK   3      T13:   0.1202 T23:   0.0634                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   8.7706 L22:   1.1045                                     
REMARK   3      L33:   5.8247 L12:   1.7832                                     
REMARK   3      L13:   1.0874 L23:   1.2142                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0674 S12:  -0.0167 S13:   0.9787                       
REMARK   3      S21:   0.1690 S22:   0.2058 S23:   0.3931                       
REMARK   3      S31:  -1.0483 S32:  -0.3308 S33:  -0.1166                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 112 THROUGH 125 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   0.3050   5.9782   1.0345              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1835 T22:   0.2818                                     
REMARK   3      T33:   0.2276 T12:   0.0688                                     
REMARK   3      T13:   0.0499 T23:   0.0449                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.1529 L22:   9.2382                                     
REMARK   3      L33:   5.8823 L12:  -3.6440                                     
REMARK   3      L13:  -1.6056 L23:   4.0675                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0440 S12:   0.1621 S13:  -0.0449                       
REMARK   3      S21:   0.0904 S22:  -0.1911 S23:   0.9765                       
REMARK   3      S31:  -0.1905 S32:  -0.9610 S33:  -0.0376                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 126 THROUGH 147 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   9.8525   7.1982  -5.6653              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2028 T22:   0.1810                                     
REMARK   3      T33:   0.1691 T12:   0.0364                                     
REMARK   3      T13:   0.0334 T23:   0.0390                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.2400 L22:   4.6520                                     
REMARK   3      L33:   3.4646 L12:  -1.6616                                     
REMARK   3      L13:   0.1718 L23:  -0.6541                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1512 S12:   0.2681 S13:   0.4102                       
REMARK   3      S21:  -0.3317 S22:  -0.0381 S23:  -0.0358                       
REMARK   3      S31:  -0.3890 S32:  -0.1350 S33:  -0.1500                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 148 THROUGH 163 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  15.3986   7.2064  -4.2902              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2845 T22:   0.2122                                     
REMARK   3      T33:   0.1803 T12:   0.0262                                     
REMARK   3      T13:   0.0163 T23:   0.0360                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.0691 L22:   2.1033                                     
REMARK   3      L33:   3.0276 L12:  -1.1073                                     
REMARK   3      L13:  -1.6727 L23:   2.1587                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2022 S12:   0.3752 S13:   0.3257                       
REMARK   3      S21:  -0.4370 S22:  -0.0853 S23:  -0.0829                       
REMARK   3      S31:  -0.6022 S32:  -0.1519 S33:  -0.0750                       
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 164 THROUGH 176 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  10.5693  -8.1460   5.5970              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1592 T22:   0.1548                                     
REMARK   3      T33:   0.1476 T12:   0.0067                                     
REMARK   3      T13:  -0.0029 T23:  -0.0067                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.8626 L22:   3.4819                                     
REMARK   3      L33:   3.3528 L12:   1.0107                                     
REMARK   3      L13:  -1.1751 L23:  -2.1615                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0143 S12:   0.0124 S13:  -0.1170                       
REMARK   3      S21:   0.1026 S22:   0.0237 S23:   0.1056                       
REMARK   3      S31:   0.0084 S32:  -0.1085 S33:  -0.1111                       
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 177 THROUGH 187 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   5.1939   0.8616   8.6140              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2473 T22:   0.2283                                     
REMARK   3      T33:   0.1906 T12:   0.0270                                     
REMARK   3      T13:   0.0588 T23:   0.0211                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.0546 L22:   6.6890                                     
REMARK   3      L33:   1.5188 L12:   1.8734                                     
REMARK   3      L13:   0.8224 L23:   0.0558                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1170 S12:  -0.0751 S13:   0.1135                       
REMARK   3      S21:   0.3025 S22:  -0.1003 S23:   0.3150                       
REMARK   3      S31:  -0.3435 S32:  -0.4549 S33:  -0.0679                       
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 188 THROUGH 198 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  13.0328  16.7394   6.2839              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3976 T22:   0.1461                                     
REMARK   3      T33:   0.2439 T12:   0.0186                                     
REMARK   3      T13:   0.0529 T23:  -0.0128                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.8812 L22:   3.5357                                     
REMARK   3      L33:   3.9341 L12:  -1.6159                                     
REMARK   3      L13:  -1.1826 L23:  -0.6096                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1620 S12:  -0.1450 S13:   0.6471                       
REMARK   3      S21:   0.4545 S22:  -0.0078 S23:  -0.1069                       
REMARK   3      S31:  -0.5913 S32:   0.1802 S33:  -0.2216                       
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 199 THROUGH 208 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  23.0703  16.7250  -1.9528              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.6723 T22:   0.4023                                     
REMARK   3      T33:   0.4093 T12:  -0.0917                                     
REMARK   3      T13:   0.0474 T23:   0.0070                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.2799 L22:   4.4449                                     
REMARK   3      L33:   3.3587 L12:  -0.8271                                     
REMARK   3      L13:   5.1109 L23:   1.0276                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3528 S12:   0.5626 S13:   0.4006                       
REMARK   3      S21:   0.7173 S22:   0.1972 S23:  -0.2069                       
REMARK   3      S31:  -1.0191 S32:   0.4815 S33:   0.5126                       
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    SELECTION: CHAIN 'C' AND (RESID 2 THROUGH 23 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):  -4.3528   8.7480 -40.7402              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2012 T22:   0.2282                                     
REMARK   3      T33:   0.2100 T12:   0.0431                                     
REMARK   3      T13:  -0.0163 T23:   0.0014                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2436 L22:   3.1319                                     
REMARK   3      L33:   1.8956 L12:  -0.1022                                     
REMARK   3      L13:   0.5801 L23:  -1.6772                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0886 S12:   0.1039 S13:   0.1655                       
REMARK   3      S21:  -0.2433 S22:   0.2909 S23:   0.3831                       
REMARK   3      S31:   0.1138 S32:  -0.3577 S33:  -0.1691                       
REMARK   3   TLS GROUP : 15                                                     
REMARK   3    SELECTION: CHAIN 'C' AND (RESID 24 THROUGH 54 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  -2.0263  -3.7143 -36.2837              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2116 T22:   0.1786                                     
REMARK   3      T33:   0.1406 T12:  -0.0032                                     
REMARK   3      T13:  -0.0221 T23:  -0.0187                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.8174 L22:   4.6619                                     
REMARK   3      L33:   2.4877 L12:   0.7789                                     
REMARK   3      L13:  -0.3496 L23:  -3.2046                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0204 S12:   0.0255 S13:   0.0079                       
REMARK   3      S21:  -0.3848 S22:   0.1055 S23:   0.1521                       
REMARK   3      S31:   0.3387 S32:  -0.1153 S33:  -0.0546                       
REMARK   3   TLS GROUP : 16                                                     
REMARK   3    SELECTION: CHAIN 'C' AND (RESID 55 THROUGH 98 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  -1.8333   4.5033 -29.7315              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1348 T22:   0.1871                                     
REMARK   3      T33:   0.1422 T12:   0.0121                                     
REMARK   3      T13:  -0.0080 T23:  -0.0553                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7480 L22:   3.3088                                     
REMARK   3      L33:   1.2072 L12:   0.0016                                     
REMARK   3      L13:   0.1925 L23:  -1.5895                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0128 S12:  -0.0853 S13:   0.1423                       
REMARK   3      S21:   0.1048 S22:  -0.0557 S23:   0.0852                       
REMARK   3      S31:  -0.0486 S32:  -0.1728 S33:   0.0450                       
REMARK   3   TLS GROUP : 17                                                     
REMARK   3    SELECTION: CHAIN 'C' AND (RESID 99 THROUGH 111 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):   0.4753  26.3085 -18.8238              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3875 T22:   0.3386                                     
REMARK   3      T33:   0.3922 T12:   0.1144                                     
REMARK   3      T13:   0.0176 T23:  -0.2817                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.8999 L22:   1.4650                                     
REMARK   3      L33:   1.0803 L12:  -0.5876                                     
REMARK   3      L13:  -0.2038 L23:  -1.0863                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0873 S12:  -0.5075 S13:   0.4155                       
REMARK   3      S21:   0.7936 S22:  -0.2309 S23:   0.4439                       
REMARK   3      S31:  -0.6740 S32:  -0.3065 S33:  -0.0121                       
REMARK   3   TLS GROUP : 18                                                     
REMARK   3    SELECTION: CHAIN 'C' AND (RESID 112 THROUGH 125 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  10.8581  21.2404 -25.0081              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2570 T22:   0.1976                                     
REMARK   3      T33:   0.2780 T12:  -0.0075                                     
REMARK   3      T13:  -0.0622 T23:  -0.0491                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.4095 L22:   6.7198                                     
REMARK   3      L33:   2.3524 L12:  -1.9216                                     
REMARK   3      L13:  -1.7486 L23:   2.2714                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0176 S12:  -0.2936 S13:   0.5715                       
REMARK   3      S21:   0.4294 S22:  -0.0789 S23:  -0.5690                       
REMARK   3      S31:  -0.2866 S32:   0.1092 S33:  -0.0045                       
REMARK   3   TLS GROUP : 19                                                     
REMARK   3    SELECTION: CHAIN 'C' AND (RESID 126 THROUGH 137 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   6.0538  10.3923 -24.0578              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1843 T22:   0.1959                                     
REMARK   3      T33:   0.1660 T12:   0.0083                                     
REMARK   3      T13:   0.0203 T23:  -0.0338                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.1240 L22:   3.9199                                     
REMARK   3      L33:   2.5942 L12:  -1.9645                                     
REMARK   3      L13:  -0.8911 L23:   0.4580                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1314 S12:  -0.3965 S13:   0.1321                       
REMARK   3      S21:   0.4261 S22:   0.0388 S23:   0.2385                       
REMARK   3      S31:  -0.0498 S32:  -0.1097 S33:   0.1727                       
REMARK   3   TLS GROUP : 20                                                     
REMARK   3    SELECTION: CHAIN 'C' AND (RESID 138 THROUGH 147 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   4.5936  12.6875 -18.6949              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3111 T22:   0.2834                                     
REMARK   3      T33:   0.2178 T12:   0.0039                                     
REMARK   3      T13:   0.0666 T23:  -0.0626                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.0861 L22:   3.0461                                     
REMARK   3      L33:   5.2947 L12:   0.9388                                     
REMARK   3      L13:   0.4462 L23:   1.4102                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1827 S12:  -0.7396 S13:   0.1902                       
REMARK   3      S21:   0.9576 S22:   0.1673 S23:   0.6858                       
REMARK   3      S31:  -0.0378 S32:   0.1383 S33:   0.0105                       
REMARK   3   TLS GROUP : 21                                                     
REMARK   3    SELECTION: CHAIN 'C' AND (RESID 148 THROUGH 163 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   1.4814   8.1960 -24.3676              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2353 T22:   0.2523                                     
REMARK   3      T33:   0.1665 T12:   0.0040                                     
REMARK   3      T13:   0.0407 T23:  -0.0333                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.3436 L22:   4.4583                                     
REMARK   3      L33:   0.9777 L12:  -1.7506                                     
REMARK   3      L13:   0.2712 L23:   0.6601                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1287 S12:  -0.4833 S13:   0.0261                       
REMARK   3      S21:   0.8054 S22:   0.0226 S23:   0.3067                       
REMARK   3      S31:   0.0702 S32:  -0.2651 S33:   0.0736                       
REMARK   3   TLS GROUP : 22                                                     
REMARK   3    SELECTION: CHAIN 'C' AND (RESID 164 THROUGH 176 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  12.9067  10.1579 -39.2176              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1576 T22:   0.1638                                     
REMARK   3      T33:   0.1836 T12:   0.0356                                     
REMARK   3      T13:   0.0159 T23:   0.0104                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.2198 L22:   2.8201                                     
REMARK   3      L33:   2.3292 L12:  -0.0137                                     
REMARK   3      L13:  -0.0920 L23:  -0.5874                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0078 S12:   0.0811 S13:   0.0885                       
REMARK   3      S21:  -0.0977 S22:  -0.1012 S23:  -0.1606                       
REMARK   3      S31:  -0.0788 S32:  -0.0234 S33:   0.1090                       
REMARK   3   TLS GROUP : 23                                                     
REMARK   3    SELECTION: CHAIN 'C' AND (RESID 177 THROUGH 187 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   9.2776  19.6419 -35.3388              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2144 T22:   0.1654                                     
REMARK   3      T33:   0.1973 T12:   0.0085                                     
REMARK   3      T13:  -0.0168 T23:   0.0060                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.8892 L22:   4.2569                                     
REMARK   3      L33:   3.0242 L12:  -1.3181                                     
REMARK   3      L13:   0.4490 L23:   0.8520                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0980 S12:  -0.1508 S13:   0.5844                       
REMARK   3      S21:   0.0093 S22:  -0.1465 S23:  -0.0417                       
REMARK   3      S31:  -0.3317 S32:   0.0200 S33:   0.2993                       
REMARK   3   TLS GROUP : 24                                                     
REMARK   3    SELECTION: CHAIN 'C' AND (RESID 188 THROUGH 198 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  -6.4132  20.1214 -27.0085              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2205 T22:   0.3732                                     
REMARK   3      T33:   0.3699 T12:   0.0904                                     
REMARK   3      T13:   0.0069 T23:  -0.1647                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.4487 L22:   2.7494                                     
REMARK   3      L33:   3.1331 L12:  -0.6815                                     
REMARK   3      L13:  -0.9610 L23:   0.2946                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1392 S12:  -0.1940 S13:   0.4514                       
REMARK   3      S21:   0.0397 S22:  -0.1032 S23:   0.4560                       
REMARK   3      S31:  -0.0908 S32:  -0.8580 S33:   0.1251                       
REMARK   3   TLS GROUP : 25                                                     
REMARK   3    SELECTION: CHAIN 'C' AND (RESID 199 THROUGH 208 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -10.8401   8.2271 -23.1786              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5698 T22:   0.7761                                     
REMARK   3      T33:   0.7143 T12:   0.0068                                     
REMARK   3      T13:   0.1601 T23:  -0.0996                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.4993 L22:   2.0061                                     
REMARK   3      L33:   9.3075 L12:  -2.5026                                     
REMARK   3      L13:  -1.5225 L23:  -2.6424                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.9763 S12:  -0.9385 S13:   0.0332                       
REMARK   3      S21:   0.5841 S22:   0.1017 S23:   0.7646                       
REMARK   3      S31:  -0.8298 S32:  -0.8423 S33:  -0.9256                       
REMARK   3   TLS GROUP : 26                                                     
REMARK   3    SELECTION: CHAIN 'D' AND (RESID 2 THROUGH 98 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):  30.1526   3.3221 -33.6641              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1455 T22:   0.1675                                     
REMARK   3      T33:   0.1988 T12:  -0.0200                                     
REMARK   3      T13:   0.0018 T23:   0.0218                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.4896 L22:   1.0306                                     
REMARK   3      L33:   2.5853 L12:   0.1614                                     
REMARK   3      L13:  -0.0741 L23:  -0.2742                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0206 S12:   0.0156 S13:  -0.0128                       
REMARK   3      S21:   0.0103 S22:   0.0011 S23:  -0.1517                       
REMARK   3      S31:  -0.3576 S32:   0.2342 S33:  -0.0545                       
REMARK   3   TLS GROUP : 27                                                     
REMARK   3    SELECTION: CHAIN 'D' AND (RESID 99 THROUGH 147 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):  22.4368 -16.5841 -34.8125              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1911 T22:   0.1330                                     
REMARK   3      T33:   0.1999 T12:   0.0023                                     
REMARK   3      T13:  -0.0078 T23:   0.0332                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.7441 L22:   5.8836                                     
REMARK   3      L33:   2.2447 L12:  -2.2722                                     
REMARK   3      L13:  -0.7701 L23:   1.0866                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0380 S12:  -0.0782 S13:  -0.3410                       
REMARK   3      S21:   0.2418 S22:   0.1048 S23:  -0.0326                       
REMARK   3      S31:   0.3735 S32:   0.0121 S33:  -0.0414                       
REMARK   3   TLS GROUP : 28                                                     
REMARK   3    SELECTION: CHAIN 'D' AND (RESID 148 THROUGH 198 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  23.5599  -7.1357 -39.1164              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1389 T22:   0.1376                                     
REMARK   3      T33:   0.1655 T12:  -0.0032                                     
REMARK   3      T13:   0.0237 T23:   0.0191                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.0129 L22:   2.1245                                     
REMARK   3      L33:   1.5461 L12:  -0.8951                                     
REMARK   3      L13:   0.4518 L23:   0.2350                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0500 S12:   0.0101 S13:  -0.0817                       
REMARK   3      S21:   0.0319 S22:  -0.0057 S23:  -0.1328                       
REMARK   3      S31:   0.0923 S32:   0.0185 S33:  -0.0434                       
REMARK   3   TLS GROUP : 29                                                     
REMARK   3    SELECTION: CHAIN 'D' AND (RESID 199 THROUGH 208 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  38.5417  -8.1761 -28.7990              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4275 T22:   0.5893                                     
REMARK   3      T33:   0.5127 T12:   0.0834                                     
REMARK   3      T13:  -0.0706 T23:   0.0249                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.3916 L22:   8.6095                                     
REMARK   3      L33:   9.5117 L12:  -1.2176                                     
REMARK   3      L13:  -5.6539 L23:   3.5798                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1480 S12:  -0.4921 S13:  -0.3303                       
REMARK   3      S21:   0.3173 S22:   0.1563 S23:  -0.9458                       
REMARK   3      S31:   0.1576 S32:   1.5668 S33:  -0.3321                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : 1                                           
REMARK   3   NCS GROUP : 1                                                      
REMARK   3    NCS OPERATOR : 1                                                  
REMARK   3     REFERENCE SELECTION: CHAIN A AND SEGID                           
REMARK   3     SELECTION          : CHAIN B AND SEGID                           
REMARK   3     ATOM PAIRS NUMBER  : 3861                                        
REMARK   3     RMSD               : NULL                                        
REMARK   3    NCS OPERATOR : 2                                                  
REMARK   3     REFERENCE SELECTION: CHAIN A AND SEGID                           
REMARK   3     SELECTION          : CHAIN C AND SEGID                           
REMARK   3     ATOM PAIRS NUMBER  : 3861                                        
REMARK   3     RMSD               : NULL                                        
REMARK   3    NCS OPERATOR : 3                                                  
REMARK   3     REFERENCE SELECTION: CHAIN A AND SEGID                           
REMARK   3     SELECTION          : CHAIN D AND SEGID                           
REMARK   3     ATOM PAIRS NUMBER  : 3861                                        
REMARK   3     RMSD               : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5TIR COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 03-OCT-16.                  
REMARK 100 THE DEPOSITION ID IS D_1000224264.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 20-JUL-15                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.3                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : DIAMOND                            
REMARK 200  BEAMLINE                       : I04                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97949                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 6M-F               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : XIA2                               
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 107813                             
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.620                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 55.550                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 6.600                              
REMARK 200  R MERGE                    (I) : 0.09500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 15.3000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.62                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.66                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 6.50                               
REMARK 200  R MERGE FOR SHELL          (I) : 1.24100                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: 1KKC                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 46.58                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.30                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 100MM BIS-TRIS PH 6.3, 25% PEG3350,      
REMARK 280  VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-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       34.05000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       79.52000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       38.82000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       79.52000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       34.05000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       38.82000            
REMARK 290   SMTRY3   4  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: TETRAMERIC                        
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC                 
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 8280 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 31740 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -54.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D                            
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A     1                                                      
REMARK 465     ALA A   210                                                      
REMARK 465     SER A   211                                                      
REMARK 465     LEU A   212                                                      
REMARK 465     MET B     1                                                      
REMARK 465     LYS B   209                                                      
REMARK 465     ALA B   210                                                      
REMARK 465     SER B   211                                                      
REMARK 465     LEU B   212                                                      
REMARK 465     MET C     1                                                      
REMARK 465     LYS C   209                                                      
REMARK 465     ALA C   210                                                      
REMARK 465     SER C   211                                                      
REMARK 465     LEU C   212                                                      
REMARK 465     MET D     1                                                      
REMARK 465     LYS D   209                                                      
REMARK 465     ALA D   210                                                      
REMARK 465     SER D   211                                                      
REMARK 465     LEU D   212                                                      
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   O    HOH A   530     O    HOH A   649              1.72            
REMARK 500   O    HOH B   479     O    HOH B   582              1.93            
REMARK 500   O    HOH B   537     O    HOH B   600              1.94            
REMARK 500   O    HOH C   403     O    HOH C   558              1.94            
REMARK 500   NE2  GLN D   195     O    HOH D   401              1.95            
REMARK 500   O    HOH A   583     O    HOH A   584              1.95            
REMARK 500   O    HOH D   471     O    HOH D   567              1.96            
REMARK 500   OE2  GLU C   156     O    HOH C   401              2.01            
REMARK 500   O    HOH C   535     O    HOH C   599              2.02            
REMARK 500   OE1  GLU D    19     O    HOH D   402              2.03            
REMARK 500   O    HOH D   576     O    HOH D   596              2.04            
REMARK 500   OE1  GLN D   195     O    HOH D   403              2.04            
REMARK 500   O    HOH A   545     O    HOH A   625              2.06            
REMARK 500   O    HOH D   600     O    HOH D   623              2.06            
REMARK 500   O    HOH D   574     O    HOH D   594              2.06            
REMARK 500   O    HOH A   409     O    HOH A   545              2.06            
REMARK 500   OE1  GLN A   195     O    HOH A   401              2.07            
REMARK 500   O    HOH C   470     O    HOH C   571              2.08            
REMARK 500   O    LYS A   209     O    HOH A   402              2.10            
REMARK 500   O    HOH C   467     O    HOH C   541              2.11            
REMARK 500   O    HOH A   582     O    HOH A   594              2.12            
REMARK 500   O    HOH B   629     O    HOH B   650              2.14            
REMARK 500   O    HOH B   538     O    HOH B   592              2.15            
REMARK 500   O    HOH C   568     O    HOH C   572              2.15            
REMARK 500   O    HOH C   480     O    HOH C   573              2.17            
REMARK 500   OD1  ASP C   200     O    HOH C   402              2.18            
REMARK 500   NZ   LYS B   107     O    HOH B   401              2.19            
REMARK 500   O    LEU C   208     O    HOH C   403              2.19            
REMARK 500   O    HOH D   588     O    HOH D   590              2.19            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH B   648     O    HOH D   612     2555     2.17            
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    ASP A 148     -120.99     54.42                                   
REMARK 500    TYR A 169      -17.23   -146.93                                   
REMARK 500    LEU A 174     -132.87     52.15                                   
REMARK 500    ASP B 148     -119.34     52.38                                   
REMARK 500    TYR B 169      -16.94   -146.16                                   
REMARK 500    LEU B 174     -133.06     52.13                                   
REMARK 500    ASP C 148     -119.72     52.02                                   
REMARK 500    TYR C 169      -16.08   -145.35                                   
REMARK 500    LEU C 174     -133.52     53.11                                   
REMARK 500    LYS D  33      -62.09   -109.85                                   
REMARK 500    ASP D 148     -120.29     53.48                                   
REMARK 500    TYR D 169      -16.24   -145.44                                   
REMARK 500    LEU D 174     -133.72     52.04                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH B 650        DISTANCE =  5.94 ANGSTROMS                       
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                              MN A 301  MN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A  30   NE2                                                    
REMARK 620 2 HIS A  78   NE2  86.1                                              
REMARK 620 3 ASP A 163   OD2  85.8 111.7                                        
REMARK 620 4 HIS A 167   NE2  92.9 130.4 117.7                                  
REMARK 620 5 HOH A 482   O   174.1  93.2  89.1  92.0                            
REMARK 620 N                    1     2     3     4                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MN B 301  MN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS B  30   NE2                                                    
REMARK 620 2 HIS B  78   NE2  88.0                                              
REMARK 620 3 ASP B 163   OD2  85.3 112.3                                        
REMARK 620 4 HIS B 167   NE2  91.8 130.8 116.8                                  
REMARK 620 5 HOH B 483   O   174.0  93.5  88.8  91.6                            
REMARK 620 N                    1     2     3     4                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MN C 301  MN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS C  30   NE2                                                    
REMARK 620 2 HIS C  78   NE2  86.5                                              
REMARK 620 3 ASP C 163   OD2  85.5 109.8                                        
REMARK 620 4 HIS C 167   NE2  93.3 133.2 116.8                                  
REMARK 620 5 HOH C 458   O   175.1  91.7  90.8  91.3                            
REMARK 620 N                    1     2     3     4                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MN D 301  MN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS D  30   NE2                                                    
REMARK 620 2 HIS D  78   NE2  89.5                                              
REMARK 620 3 ASP D 163   OD2  85.4 112.4                                        
REMARK 620 4 HIS D 167   NE2  91.8 130.1 117.4                                  
REMARK 620 5 HOH D 485   O   171.5  93.2  86.1  92.6                            
REMARK 620 N                    1     2     3     4                             
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue MN A 301                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue MN B 301                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue MN C 301                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue MN D 301                  
DBREF  5TIR A    1   212  UNP    G0RQS7   G0RQS7_HYPJQ     1    212             
DBREF  5TIR B    1   212  UNP    G0RQS7   G0RQS7_HYPJQ     1    212             
DBREF  5TIR C    1   212  UNP    G0RQS7   G0RQS7_HYPJQ     1    212             
DBREF  5TIR D    1   212  UNP    G0RQS7   G0RQS7_HYPJQ     1    212             
SEQADV 5TIR VAL A   27  UNP  G0RQS7    MET    27 ENGINEERED MUTATION            
SEQADV 5TIR VAL B   27  UNP  G0RQS7    MET    27 ENGINEERED MUTATION            
SEQADV 5TIR VAL C   27  UNP  G0RQS7    MET    27 ENGINEERED MUTATION            
SEQADV 5TIR VAL D   27  UNP  G0RQS7    MET    27 ENGINEERED MUTATION            
SEQRES   1 A  212  MET SER VAL GLY THR PHE SER LEU PRO ALA LEU PRO TYR          
SEQRES   2 A  212  ALA TYR ASP ALA LEU GLU PRO SER ILE SER ALA GLN ILE          
SEQRES   3 A  212  VAL GLU LEU HIS HIS SER LYS HIS HIS GLN THR TYR VAL          
SEQRES   4 A  212  THR ASN LEU ASN ASN ALA LEU LYS THR TYR SER THR ALA          
SEQRES   5 A  212  LEU ALA ALA ASN ASP VAL PRO SER GLN ILE ALA LEU GLN          
SEQRES   6 A  212  ALA ALA ILE LYS PHE ASN GLY GLY GLY HIS ILE ASN HIS          
SEQRES   7 A  212  SER LEU PHE TRP GLU ASN LEU CYS PRO ALA SER SER PRO          
SEQRES   8 A  212  ASP ALA ASP PRO ALA SER ALA PRO GLU LEU THR ALA GLU          
SEQRES   9 A  212  ILE ALA LYS THR TRP GLY SER LEU ASP LYS PHE LYS GLU          
SEQRES  10 A  212  ALA MET GLY LYS ALA LEU LEU GLY ILE GLN GLY SER GLY          
SEQRES  11 A  212  TRP GLY TRP LEU VAL LYS GLU GLY SER GLY LEU ARG ILE          
SEQRES  12 A  212  VAL THR THR LYS ASP GLN ASP PRO VAL VAL GLY GLY GLU          
SEQRES  13 A  212  VAL PRO VAL PHE GLY ILE ASP MET TRP GLU HIS ALA TYR          
SEQRES  14 A  212  TYR LEU GLN TYR LEU ASN GLY LYS ALA ALA TYR VAL ASP          
SEQRES  15 A  212  ASN ILE TRP LYS VAL ILE ASN TRP LYS THR ALA GLU GLN          
SEQRES  16 A  212  ARG PHE LYS GLY ASP ARG GLU ASP ALA PHE LYS ILE LEU          
SEQRES  17 A  212  LYS ALA SER LEU                                              
SEQRES   1 B  212  MET SER VAL GLY THR PHE SER LEU PRO ALA LEU PRO TYR          
SEQRES   2 B  212  ALA TYR ASP ALA LEU GLU PRO SER ILE SER ALA GLN ILE          
SEQRES   3 B  212  VAL GLU LEU HIS HIS SER LYS HIS HIS GLN THR TYR VAL          
SEQRES   4 B  212  THR ASN LEU ASN ASN ALA LEU LYS THR TYR SER THR ALA          
SEQRES   5 B  212  LEU ALA ALA ASN ASP VAL PRO SER GLN ILE ALA LEU GLN          
SEQRES   6 B  212  ALA ALA ILE LYS PHE ASN GLY GLY GLY HIS ILE ASN HIS          
SEQRES   7 B  212  SER LEU PHE TRP GLU ASN LEU CYS PRO ALA SER SER PRO          
SEQRES   8 B  212  ASP ALA ASP PRO ALA SER ALA PRO GLU LEU THR ALA GLU          
SEQRES   9 B  212  ILE ALA LYS THR TRP GLY SER LEU ASP LYS PHE LYS GLU          
SEQRES  10 B  212  ALA MET GLY LYS ALA LEU LEU GLY ILE GLN GLY SER GLY          
SEQRES  11 B  212  TRP GLY TRP LEU VAL LYS GLU GLY SER GLY LEU ARG ILE          
SEQRES  12 B  212  VAL THR THR LYS ASP GLN ASP PRO VAL VAL GLY GLY GLU          
SEQRES  13 B  212  VAL PRO VAL PHE GLY ILE ASP MET TRP GLU HIS ALA TYR          
SEQRES  14 B  212  TYR LEU GLN TYR LEU ASN GLY LYS ALA ALA TYR VAL ASP          
SEQRES  15 B  212  ASN ILE TRP LYS VAL ILE ASN TRP LYS THR ALA GLU GLN          
SEQRES  16 B  212  ARG PHE LYS GLY ASP ARG GLU ASP ALA PHE LYS ILE LEU          
SEQRES  17 B  212  LYS ALA SER LEU                                              
SEQRES   1 C  212  MET SER VAL GLY THR PHE SER LEU PRO ALA LEU PRO TYR          
SEQRES   2 C  212  ALA TYR ASP ALA LEU GLU PRO SER ILE SER ALA GLN ILE          
SEQRES   3 C  212  VAL GLU LEU HIS HIS SER LYS HIS HIS GLN THR TYR VAL          
SEQRES   4 C  212  THR ASN LEU ASN ASN ALA LEU LYS THR TYR SER THR ALA          
SEQRES   5 C  212  LEU ALA ALA ASN ASP VAL PRO SER GLN ILE ALA LEU GLN          
SEQRES   6 C  212  ALA ALA ILE LYS PHE ASN GLY GLY GLY HIS ILE ASN HIS          
SEQRES   7 C  212  SER LEU PHE TRP GLU ASN LEU CYS PRO ALA SER SER PRO          
SEQRES   8 C  212  ASP ALA ASP PRO ALA SER ALA PRO GLU LEU THR ALA GLU          
SEQRES   9 C  212  ILE ALA LYS THR TRP GLY SER LEU ASP LYS PHE LYS GLU          
SEQRES  10 C  212  ALA MET GLY LYS ALA LEU LEU GLY ILE GLN GLY SER GLY          
SEQRES  11 C  212  TRP GLY TRP LEU VAL LYS GLU GLY SER GLY LEU ARG ILE          
SEQRES  12 C  212  VAL THR THR LYS ASP GLN ASP PRO VAL VAL GLY GLY GLU          
SEQRES  13 C  212  VAL PRO VAL PHE GLY ILE ASP MET TRP GLU HIS ALA TYR          
SEQRES  14 C  212  TYR LEU GLN TYR LEU ASN GLY LYS ALA ALA TYR VAL ASP          
SEQRES  15 C  212  ASN ILE TRP LYS VAL ILE ASN TRP LYS THR ALA GLU GLN          
SEQRES  16 C  212  ARG PHE LYS GLY ASP ARG GLU ASP ALA PHE LYS ILE LEU          
SEQRES  17 C  212  LYS ALA SER LEU                                              
SEQRES   1 D  212  MET SER VAL GLY THR PHE SER LEU PRO ALA LEU PRO TYR          
SEQRES   2 D  212  ALA TYR ASP ALA LEU GLU PRO SER ILE SER ALA GLN ILE          
SEQRES   3 D  212  VAL GLU LEU HIS HIS SER LYS HIS HIS GLN THR TYR VAL          
SEQRES   4 D  212  THR ASN LEU ASN ASN ALA LEU LYS THR TYR SER THR ALA          
SEQRES   5 D  212  LEU ALA ALA ASN ASP VAL PRO SER GLN ILE ALA LEU GLN          
SEQRES   6 D  212  ALA ALA ILE LYS PHE ASN GLY GLY GLY HIS ILE ASN HIS          
SEQRES   7 D  212  SER LEU PHE TRP GLU ASN LEU CYS PRO ALA SER SER PRO          
SEQRES   8 D  212  ASP ALA ASP PRO ALA SER ALA PRO GLU LEU THR ALA GLU          
SEQRES   9 D  212  ILE ALA LYS THR TRP GLY SER LEU ASP LYS PHE LYS GLU          
SEQRES  10 D  212  ALA MET GLY LYS ALA LEU LEU GLY ILE GLN GLY SER GLY          
SEQRES  11 D  212  TRP GLY TRP LEU VAL LYS GLU GLY SER GLY LEU ARG ILE          
SEQRES  12 D  212  VAL THR THR LYS ASP GLN ASP PRO VAL VAL GLY GLY GLU          
SEQRES  13 D  212  VAL PRO VAL PHE GLY ILE ASP MET TRP GLU HIS ALA TYR          
SEQRES  14 D  212  TYR LEU GLN TYR LEU ASN GLY LYS ALA ALA TYR VAL ASP          
SEQRES  15 D  212  ASN ILE TRP LYS VAL ILE ASN TRP LYS THR ALA GLU GLN          
SEQRES  16 D  212  ARG PHE LYS GLY ASP ARG GLU ASP ALA PHE LYS ILE LEU          
SEQRES  17 D  212  LYS ALA SER LEU                                              
HET     MN  A 301       1                                                       
HET     MN  B 301       1                                                       
HET     MN  C 301       1                                                       
HET     MN  D 301       1                                                       
HETNAM      MN MANGANESE (II) ION                                               
FORMUL   5   MN    4(MN 2+)                                                     
FORMUL   9  HOH   *976(H2 O)                                                    
HELIX    1 AA1 SER A   23  LYS A   33  1                                  11    
HELIX    2 AA2 LYS A   33  ALA A   55  1                                  23    
HELIX    3 AA3 ASP A   57  ASN A   84  1                                  28    
HELIX    4 AA4 SER A   90  SER A   97  5                                   8    
HELIX    5 AA5 ALA A   98  GLY A  110  1                                  13    
HELIX    6 AA6 SER A  111  ILE A  126  1                                  16    
HELIX    7 AA7 TRP A  165  ALA A  168  5                                   4    
HELIX    8 AA8 TYR A  169  LEU A  174  1                                   6    
HELIX    9 AA9 GLY A  176  TRP A  185  1                                  10    
HELIX   10 AB1 LYS A  186  ILE A  188  5                                   3    
HELIX   11 AB2 ASN A  189  GLY A  199  1                                  11    
HELIX   12 AB3 ASP A  200  PHE A  205  1                                   6    
HELIX   13 AB4 LYS A  206  LYS A  209  5                                   4    
HELIX   14 AB5 SER B   23  LYS B   33  1                                  11    
HELIX   15 AB6 LYS B   33  ALA B   55  1                                  23    
HELIX   16 AB7 ASP B   57  LEU B   64  1                                   8    
HELIX   17 AB8 LEU B   64  ASN B   84  1                                  21    
HELIX   18 AB9 SER B   90  SER B   97  5                                   8    
HELIX   19 AC1 ALA B   98  GLY B  110  1                                  13    
HELIX   20 AC2 SER B  111  ILE B  126  1                                  16    
HELIX   21 AC3 TRP B  165  ALA B  168  5                                   4    
HELIX   22 AC4 TYR B  169  LEU B  174  1                                   6    
HELIX   23 AC5 GLY B  176  TRP B  185  1                                  10    
HELIX   24 AC6 LYS B  186  ILE B  188  5                                   3    
HELIX   25 AC7 ASN B  189  GLY B  199  1                                  11    
HELIX   26 AC8 ASP B  200  LYS B  206  1                                   7    
HELIX   27 AC9 SER C   23  LYS C   33  1                                  11    
HELIX   28 AD1 LYS C   33  ALA C   55  1                                  23    
HELIX   29 AD2 ASP C   57  ASN C   84  1                                  28    
HELIX   30 AD3 SER C   90  SER C   97  5                                   8    
HELIX   31 AD4 ALA C   98  GLY C  110  1                                  13    
HELIX   32 AD5 SER C  111  ILE C  126  1                                  16    
HELIX   33 AD6 TRP C  165  ALA C  168  5                                   4    
HELIX   34 AD7 TYR C  169  LEU C  174  1                                   6    
HELIX   35 AD8 GLY C  176  TRP C  185  1                                  10    
HELIX   36 AD9 LYS C  186  ILE C  188  5                                   3    
HELIX   37 AE1 ASN C  189  GLY C  199  1                                  11    
HELIX   38 AE2 ASP C  200  LYS C  206  1                                   7    
HELIX   39 AE3 SER D   23  LYS D   33  1                                  11    
HELIX   40 AE4 LYS D   33  ALA D   55  1                                  23    
HELIX   41 AE5 ASP D   57  ASN D   84  1                                  28    
HELIX   42 AE6 SER D   90  SER D   97  5                                   8    
HELIX   43 AE7 ALA D   98  GLY D  110  1                                  13    
HELIX   44 AE8 SER D  111  ILE D  126  1                                  16    
HELIX   45 AE9 TRP D  165  ALA D  168  5                                   4    
HELIX   46 AF1 TYR D  169  LEU D  174  1                                   6    
HELIX   47 AF2 GLY D  176  TRP D  185  1                                  10    
HELIX   48 AF3 LYS D  186  ILE D  188  5                                   3    
HELIX   49 AF4 ASN D  189  GLY D  199  1                                  11    
HELIX   50 AF5 ASP D  200  PHE D  205  1                                   6    
HELIX   51 AF6 LYS D  206  LEU D  208  5                                   3    
SHEET    1 AA1 3 GLY A 140  LYS A 147  0                                        
SHEET    2 AA1 3 GLY A 130  GLU A 137 -1  N  GLU A 137   O  GLY A 140           
SHEET    3 AA1 3 VAL A 157  ASP A 163 -1  O  VAL A 159   N  LEU A 134           
SHEET    1 AA2 3 GLY B 140  LYS B 147  0                                        
SHEET    2 AA2 3 GLY B 130  GLU B 137 -1  N  GLU B 137   O  GLY B 140           
SHEET    3 AA2 3 VAL B 157  ASP B 163 -1  O  VAL B 159   N  LEU B 134           
SHEET    1 AA3 3 GLY C 140  LYS C 147  0                                        
SHEET    2 AA3 3 GLY C 130  GLU C 137 -1  N  TRP C 133   O  VAL C 144           
SHEET    3 AA3 3 VAL C 157  ASP C 163 -1  O  VAL C 159   N  LEU C 134           
SHEET    1 AA4 3 GLY D 140  LYS D 147  0                                        
SHEET    2 AA4 3 GLY D 130  GLU D 137 -1  N  TRP D 133   O  VAL D 144           
SHEET    3 AA4 3 VAL D 157  ASP D 163 -1  O  VAL D 157   N  LYS D 136           
LINK         NE2 HIS A  30                MN    MN A 301     1555   1555  2.21  
LINK         NE2 HIS A  78                MN    MN A 301     1555   1555  2.19  
LINK         OD2 ASP A 163                MN    MN A 301     1555   1555  2.01  
LINK         NE2 HIS A 167                MN    MN A 301     1555   1555  2.18  
LINK         NE2 HIS B  30                MN    MN B 301     1555   1555  2.19  
LINK         NE2 HIS B  78                MN    MN B 301     1555   1555  2.17  
LINK         OD2 ASP B 163                MN    MN B 301     1555   1555  2.01  
LINK         NE2 HIS B 167                MN    MN B 301     1555   1555  2.22  
LINK         NE2 HIS C  30                MN    MN C 301     1555   1555  2.17  
LINK         NE2 HIS C  78                MN    MN C 301     1555   1555  2.22  
LINK         OD2 ASP C 163                MN    MN C 301     1555   1555  2.00  
LINK         NE2 HIS C 167                MN    MN C 301     1555   1555  2.17  
LINK         NE2 HIS D  30                MN    MN D 301     1555   1555  2.14  
LINK         NE2 HIS D  78                MN    MN D 301     1555   1555  2.19  
LINK         OD2 ASP D 163                MN    MN D 301     1555   1555  2.01  
LINK         NE2 HIS D 167                MN    MN D 301     1555   1555  2.18  
LINK        MN    MN A 301                 O   HOH A 482     1555   1555  2.10  
LINK        MN    MN B 301                 O   HOH B 483     1555   1555  2.05  
LINK        MN    MN C 301                 O   HOH C 458     1555   1555  2.12  
LINK        MN    MN D 301                 O   HOH D 485     1555   1555  2.08  
CISPEP   1 GLU A   19    PRO A   20          0         4.27                     
CISPEP   2 GLU B   19    PRO B   20          0         4.24                     
CISPEP   3 GLU C   19    PRO C   20          0         5.51                     
CISPEP   4 GLU D   19    PRO D   20          0         4.35                     
SITE     1 AC1  5 HIS A  30  HIS A  78  ASP A 163  HIS A 167                    
SITE     2 AC1  5 HOH A 482                                                     
SITE     1 AC2  5 HIS B  30  HIS B  78  ASP B 163  HIS B 167                    
SITE     2 AC2  5 HOH B 483                                                     
SITE     1 AC3  5 HIS C  30  HIS C  78  ASP C 163  HIS C 167                    
SITE     2 AC3  5 HOH C 458                                                     
SITE     1 AC4  5 HIS D  30  HIS D  78  ASP D 163  HIS D 167                    
SITE     2 AC4  5 HOH D 485                                                     
CRYST1   68.100   77.640  159.040  90.00  90.00  90.00 P 21 21 21   16          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.014684  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.012880  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.006288        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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