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Database: PDB
Entry: 4G9H
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Original site: 4G9H 
HEADER    TRANSFERASE                             23-JUL-12   4G9H              
TITLE     CRYSTAL STRUCTURE OF GLUTAHTIONE S-TRANSFERASE HOMOLOG FROM YERSINIA  
TITLE    2 PESTIS, TARGET EFI-501894, WITH BOUND GLUTATHIONE                    
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: GLUTATHIONE S-TRANSFERASE;                                 
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 SYNONYM: GLUTATHIONINE S-TRANSFERASE;                                
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: YERSINIA PESTIS;                                
SOURCE   3 ORGANISM_TAXID: 632;                                                 
SOURCE   4 GENE: GST, GST2, Y1968, YP_2153;                                     
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PET                                       
KEYWDS    GST, GLUTATHIONE S-TRANSFERASE, ENZYME FUNCTION INITIATIVE, EFI,      
KEYWDS   2 STRUCTURAL GENOMICS, TRANSFERASE                                     
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.W.VETTING,R.TORO,R.BHOSLE,N.F.AL OBAIDI,L.L.MORISCO,S.R.WASSERMAN,  
AUTHOR   2 S.SOJITRA,E.WASHINGTON,A.SCOTT GLENN,S.CHOWDHURY,B.EVANS,J.HAMMONDS, 
AUTHOR   3 B.HILLERICH,J.LOVE,R.D.SEIDEL,H.J.IMKER,R.N.ARMSTRONG,J.A.GERLT,     
AUTHOR   4 S.C.ALMO,ENZYME FUNCTION INITIATIVE (EFI)                            
REVDAT   1   15-AUG-12 4G9H    0                                                
JRNL        AUTH   M.W.VETTING,R.TORO,R.BHOSLE,N.F.AL OBAIDI,L.L.MORISCO,       
JRNL        AUTH 2 S.R.WASSERMAN,S.SOJITRA,E.WASHINGTON,A.SCOTT GLENN,          
JRNL        AUTH 3 S.CHOWDHURY,B.EVANS,J.HAMMONDS,B.HILLERICH,J.LOVE,           
JRNL        AUTH 4 R.D.SEIDEL,H.J.IMKER,R.N.ARMSTRONG,J.A.GERLT,S.C.ALMO,       
JRNL        AUTH 5 ENZYME FUNCTION INITIATIVE (EFI)                             
JRNL        TITL   CRYSTAL STRUCTURE OF GLUTAHTIONE S-TRANSFERASE HOMOLOG FROM  
JRNL        TITL 2 YERSINIA PESTIS, TARGET EFI-501894, WITH BOUND GLUTATHIONE   
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.10 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.8_1069)                     
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN             
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.10                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 34.77                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 34755                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.178                           
REMARK   3   R VALUE            (WORKING SET) : 0.176                           
REMARK   3   FREE R VALUE                     : 0.216                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.040                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1751                            
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 34.7749 -  4.9335    0.99     2759   120  0.1727 0.1967        
REMARK   3     2  4.9335 -  3.9176    1.00     2625   128  0.1453 0.1848        
REMARK   3     3  3.9176 -  3.4229    1.00     2564   147  0.1678 0.1917        
REMARK   3     4  3.4229 -  3.1101    1.00     2537   142  0.1782 0.1891        
REMARK   3     5  3.1101 -  2.8873    1.00     2533   139  0.1870 0.2465        
REMARK   3     6  2.8873 -  2.7172    1.00     2520   151  0.1783 0.2364        
REMARK   3     7  2.7172 -  2.5811    1.00     2498   133  0.1810 0.2490        
REMARK   3     8  2.5811 -  2.4688    1.00     2476   163  0.1783 0.2360        
REMARK   3     9  2.4688 -  2.3738    1.00     2499   127  0.1966 0.2286        
REMARK   3    10  2.3738 -  2.2919    1.00     2539   116  0.1892 0.2707        
REMARK   3    11  2.2919 -  2.2202    1.00     2476   120  0.2170 0.2691        
REMARK   3    12  2.2202 -  2.1568    1.00     2491   129  0.2093 0.2839        
REMARK   3    13  2.1568 -  2.1000    1.00     2487   136  0.2224 0.2648        
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              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.190            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 20.990           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 36.50                          
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           3383                                  
REMARK   3   ANGLE     :  1.019           4599                                  
REMARK   3   CHIRALITY :  0.064            515                                  
REMARK   3   PLANARITY :  0.004            593                                  
REMARK   3   DIHEDRAL  : 14.756           1280                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 18                                         
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: chain 'A' and (resid 0 through 30 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):  47.7014  97.7130  30.2589              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2792 T22:   0.2397                                     
REMARK   3      T33:   0.4297 T12:  -0.3046                                     
REMARK   3      T13:  -0.3705 T23:   0.0110                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7030 L22:   0.6832                                     
REMARK   3      L33:   0.3940 L12:   0.3747                                     
REMARK   3      L13:   0.0681 L23:  -0.1211                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0296 S12:  -0.1633 S13:   0.2635                       
REMARK   3      S21:   0.2639 S22:  -0.0463 S23:  -0.3942                       
REMARK   3      S31:  -0.3982 S32:   0.4961 S33:  -0.1216                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: chain 'A' and (resid 31 through 54 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  43.2643 106.3733  42.1844              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   1.1616 T22:   0.5357                                     
REMARK   3      T33:   0.4603 T12:  -0.2038                                     
REMARK   3      T13:  -0.2077 T23:  -0.1641                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.5482 L22:   0.0023                                     
REMARK   3      L33:   0.2713 L12:   0.0328                                     
REMARK   3      L13:   0.3862 L23:   0.0217                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0429 S12:  -0.2602 S13:   0.2787                       
REMARK   3      S21:   0.2121 S22:   0.0676 S23:  -0.2661                       
REMARK   3      S31:  -0.2934 S32:   0.2280 S33:  -0.0152                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: chain 'A' and (resid 55 through 66 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  44.0772 108.5088  27.7338              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5010 T22:   0.2689                                     
REMARK   3      T33:   0.4631 T12:  -0.3149                                     
REMARK   3      T13:  -0.0382 T23:  -0.1090                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.4975 L22:   3.7943                                     
REMARK   3      L33:   0.0930 L12:   1.8416                                     
REMARK   3      L13:   0.3295 L23:  -0.1035                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1359 S12:   0.0492 S13:   0.1329                       
REMARK   3      S21:   0.0293 S22:  -0.0119 S23:  -0.1284                       
REMARK   3      S31:  -0.0320 S32:   0.0406 S33:  -0.1022                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: chain 'A' and (resid 67 through 105 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):  34.7896  95.9255  19.1485              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1921 T22:   0.1730                                     
REMARK   3      T33:   0.1772 T12:  -0.0425                                     
REMARK   3      T13:   0.0157 T23:  -0.0008                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.4732 L22:   1.3752                                     
REMARK   3      L33:   1.7728 L12:   0.5717                                     
REMARK   3      L13:  -0.0112 L23:  -0.4064                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0333 S12:   0.2821 S13:  -0.0379                       
REMARK   3      S21:   0.0498 S22:   0.0467 S23:  -0.1394                       
REMARK   3      S31:  -0.1489 S32:   0.1455 S33:   0.0115                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: chain 'A' and (resid 106 through 119 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  28.9206  92.7569  43.4382              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5479 T22:   0.2120                                     
REMARK   3      T33:   0.2647 T12:   0.0724                                     
REMARK   3      T13:   0.0238 T23:   0.0369                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.6165 L22:   0.0402                                     
REMARK   3      L33:   3.3115 L12:   0.0745                                     
REMARK   3      L13:  -0.7541 L23:  -0.3683                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2635 S12:  -0.1778 S13:   0.2334                       
REMARK   3      S21:   0.3141 S22:   0.0153 S23:  -0.0818                       
REMARK   3      S31:  -0.3365 S32:   0.0288 S33:   0.0622                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: chain 'A' and (resid 120 through 141 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  23.0622  84.3797  37.4709              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4014 T22:   0.2312                                     
REMARK   3      T33:   0.2486 T12:   0.0671                                     
REMARK   3      T13:   0.0739 T23:   0.0648                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.0207 L22:   1.4075                                     
REMARK   3      L33:   5.9007 L12:  -0.4219                                     
REMARK   3      L13:  -1.4094 L23:   2.2110                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1170 S12:  -0.1079 S13:   0.0572                       
REMARK   3      S21:   0.3912 S22:   0.1684 S23:   0.3154                       
REMARK   3      S31:  -0.1101 S32:  -0.4938 S33:  -0.0031                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: chain 'A' and (resid 142 through 168 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  35.9847  85.2646  25.5516              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2117 T22:   0.1278                                     
REMARK   3      T33:   0.2231 T12:   0.0142                                     
REMARK   3      T13:  -0.0018 T23:   0.0088                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.1158 L22:   2.1474                                     
REMARK   3      L33:   1.3625 L12:   0.5449                                     
REMARK   3      L13:  -0.1710 L23:  -0.1181                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1910 S12:   0.1085 S13:  -0.2220                       
REMARK   3      S21:   0.0415 S22:  -0.0110 S23:  -0.2920                       
REMARK   3      S31:   0.2178 S32:   0.2175 S33:   0.1378                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: chain 'A' and (resid 169 through 188 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  33.2002  77.5939  32.5871              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3522 T22:   0.1416                                     
REMARK   3      T33:   0.2242 T12:   0.0443                                     
REMARK   3      T13:  -0.0597 T23:   0.0110                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.8816 L22:   1.7857                                     
REMARK   3      L33:   2.3706 L12:   0.8876                                     
REMARK   3      L13:   1.1577 L23:   0.1711                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0763 S12:   0.0262 S13:  -0.2774                       
REMARK   3      S21:   0.2388 S22:   0.1811 S23:  -0.1525                       
REMARK   3      S31:   0.3089 S32:  -0.1884 S33:  -0.0459                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: chain 'A' and (resid 189 through 201 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  49.4606  87.2075  31.5449              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1811 T22:   0.5223                                     
REMARK   3      T33:   0.6657 T12:   0.0329                                     
REMARK   3      T13:  -0.1808 T23:   0.1764                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.2218 L22:   0.7230                                     
REMARK   3      L33:   0.3592 L12:  -0.4267                                     
REMARK   3      L13:   0.2888 L23:   0.1540                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0145 S12:  -0.2372 S13:   0.0138                       
REMARK   3      S21:   0.1974 S22:   0.0181 S23:  -0.3001                       
REMARK   3      S31:   0.0659 S32:   0.2647 S33:  -0.0726                       
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: chain 'B' and (resid 0 through 54 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):  10.3756  96.4208  20.8364              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2409 T22:   0.2323                                     
REMARK   3      T33:   0.4330 T12:  -0.0535                                     
REMARK   3      T13:   0.0450 T23:   0.0056                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7406 L22:   1.8174                                     
REMARK   3      L33:   1.0650 L12:   0.2697                                     
REMARK   3      L13:   0.0788 L23:   0.1514                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0145 S12:   0.0333 S13:  -0.3589                       
REMARK   3      S21:  -0.0157 S22:  -0.0961 S23:   0.7735                       
REMARK   3      S31:   0.2597 S32:  -0.4418 S33:   0.0561                       
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: chain 'B' and (resid 55 through 66 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  17.6521  93.3969  13.8731              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3096 T22:   0.2735                                     
REMARK   3      T33:   0.2043 T12:  -0.0790                                     
REMARK   3      T13:  -0.0160 T23:  -0.0449                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.3128 L22:   1.9946                                     
REMARK   3      L33:   1.4539 L12:   0.2053                                     
REMARK   3      L13:   0.5820 L23:   1.6590                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1914 S12:   0.3836 S13:  -0.2117                       
REMARK   3      S21:  -0.0593 S22:  -0.1354 S23:   0.1602                       
REMARK   3      S31:   0.0817 S32:  -0.0494 S33:  -0.0408                       
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: chain 'B' and (resid 67 through 105 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):  27.5970 107.0017  19.2282              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2800 T22:   0.1296                                     
REMARK   3      T33:   0.1976 T12:  -0.0148                                     
REMARK   3      T13:   0.0236 T23:   0.0271                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.7289 L22:   1.2952                                     
REMARK   3      L33:   1.3677 L12:   0.3410                                     
REMARK   3      L13:  -0.2296 L23:   0.0554                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0213 S12:   0.1947 S13:   0.1360                       
REMARK   3      S21:  -0.0790 S22:   0.0045 S23:  -0.2622                       
REMARK   3      S31:  -0.4487 S32:   0.1611 S33:   0.0409                       
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: chain 'B' and (resid 106 through 119 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  16.5301  97.9498  40.4006              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4363 T22:   0.3036                                     
REMARK   3      T33:   0.3399 T12:   0.0271                                     
REMARK   3      T13:   0.1765 T23:   0.1269                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.5334 L22:   0.0814                                     
REMARK   3      L33:   1.1667 L12:  -0.0815                                     
REMARK   3      L13:   0.1167 L23:   0.2945                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0165 S12:  -0.3621 S13:  -0.4965                       
REMARK   3      S21:   0.1743 S22:   0.1099 S23:   0.3683                       
REMARK   3      S31:   0.2452 S32:  -0.2574 S33:   0.0249                       
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    SELECTION: chain 'B' and (resid 120 through 141 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  22.8126 107.4726  43.9222              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.6060 T22:   0.3847                                     
REMARK   3      T33:   0.2289 T12:   0.1836                                     
REMARK   3      T13:   0.0529 T23:   0.0128                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.0178 L22:   2.8713                                     
REMARK   3      L33:   1.3083 L12:   0.3285                                     
REMARK   3      L13:   0.1770 L23:  -1.4426                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3272 S12:  -0.7923 S13:  -0.2135                       
REMARK   3      S21:   0.5568 S22:   0.1946 S23:   0.1490                       
REMARK   3      S31:  -0.1097 S32:   0.1882 S33:   0.1170                       
REMARK   3   TLS GROUP : 15                                                     
REMARK   3    SELECTION: chain 'B' and (resid 142 through 153 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  25.9707 119.0988  25.3801              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4942 T22:   0.1496                                     
REMARK   3      T33:   0.2915 T12:  -0.0691                                     
REMARK   3      T13:  -0.0367 T23:  -0.0160                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.0001 L22:   4.8322                                     
REMARK   3      L33:   1.8515 L12:   1.1076                                     
REMARK   3      L13:  -0.1765 L23:   1.6806                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1018 S12:   0.0198 S13:   0.4302                       
REMARK   3      S21:  -0.0057 S22:   0.0341 S23:  -0.2146                       
REMARK   3      S31:  -0.3843 S32:   0.2633 S33:   0.0373                       
REMARK   3   TLS GROUP : 16                                                     
REMARK   3    SELECTION: chain 'B' and (resid 154 through 168 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  16.8085 108.8116  30.7046              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3061 T22:   0.1785                                     
REMARK   3      T33:   0.1665 T12:   0.0389                                     
REMARK   3      T13:   0.0546 T23:   0.0357                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.1396 L22:   1.1069                                     
REMARK   3      L33:   2.1245 L12:   0.4101                                     
REMARK   3      L13:  -0.2780 L23:  -0.7672                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1114 S12:  -0.2822 S13:  -0.0684                       
REMARK   3      S21:   0.3342 S22:   0.1022 S23:   0.0962                       
REMARK   3      S31:  -0.2220 S32:  -0.2653 S33:  -0.0412                       
REMARK   3   TLS GROUP : 17                                                     
REMARK   3    SELECTION: chain 'B' and (resid 169 through 188 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  17.6163 117.0835  36.8010              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5421 T22:   0.2870                                     
REMARK   3      T33:   0.2123 T12:   0.1556                                     
REMARK   3      T13:   0.0239 T23:  -0.0197                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.7482 L22:   1.8076                                     
REMARK   3      L33:   3.0880 L12:   0.1815                                     
REMARK   3      L13:   0.7758 L23:   0.0522                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1739 S12:  -0.3328 S13:   0.1477                       
REMARK   3      S21:   0.5830 S22:   0.0827 S23:  -0.0771                       
REMARK   3      S31:  -0.3419 S32:   0.0906 S33:   0.0233                       
REMARK   3   TLS GROUP : 18                                                     
REMARK   3    SELECTION: chain 'B' and (resid 189 through 201 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   7.3722 111.1759  22.0555              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1767 T22:   0.2002                                     
REMARK   3      T33:   0.2964 T12:   0.0259                                     
REMARK   3      T13:   0.0483 T23:   0.0787                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.8752 L22:   4.0996                                     
REMARK   3      L33:   2.1678 L12:   1.0453                                     
REMARK   3      L13:   0.5001 L23:  -0.2794                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0107 S12:  -0.2148 S13:  -0.2274                       
REMARK   3      S21:   0.0597 S22:   0.0585 S23:   0.5710                       
REMARK   3      S31:  -0.0069 S32:  -0.2743 S33:  -0.0628                       
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 4G9H COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-JUL-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB073906.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 09-JUL-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 31-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9793                             
REMARK 200  MONOCHROMATOR                  : GRAPHITE                           
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : RAYONIX 225 HE                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 34816                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.100                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 75.709                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 9.600                              
REMARK 200  R MERGE                    (I) : 0.10700                            
REMARK 200  R SYM                      (I) : 0.10700                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 14.8000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.10                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.13                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.8                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 9.70                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.79100                            
REMARK 200  R SYM FOR SHELL            (I) : 0.79100                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.200                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHENIX                                                
REMARK 200 STARTING MODEL: 2PMT                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 59.31                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.02                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PROTEIN (10 MM HEPES PH 7.5, 100 MM      
REMARK 280  NACL); RESERVOIR (0.6 M NACL, 0.1 M MES PH 6.5, 20% PEG4000);       
REMARK 280  CRYOPROTECTION (RESERVOIR, + 20% GLYCEROL), SITTING DROP VAPOR      
REMARK 280  DIFFUCTION, TEMPERATURE 298K                                        
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 41 21 2                        
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -Y+1/2,X+1/2,Z+1/4                                      
REMARK 290       4555   Y+1/2,-X+1/2,Z+3/4                                      
REMARK 290       5555   -X+1/2,Y+1/2,-Z+1/4                                     
REMARK 290       6555   X+1/2,-Y+1/2,-Z+3/4                                     
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   -Y,-X,-Z+1/2                                            
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       74.39300            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       43.97250            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       43.97250            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       37.19650            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       43.97250            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       43.97250            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000      111.58950            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       43.97250            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       43.97250            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       37.19650            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       43.97250            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       43.97250            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000      111.58950            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       74.39300            
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 300 REMARK: BIOLOGICAL UNIT IS DIMER                                     
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: 4840 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 16850 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -25.0 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 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     LYS A   202                                                      
REMARK 465     ALA A   203                                                      
REMARK 465     GLU A   204                                                      
REMARK 465     ASN A   205                                                      
REMARK 465     LEU A   206                                                      
REMARK 465     TYR A   207                                                      
REMARK 465     PHE A   208                                                      
REMARK 465     GLN A   209                                                      
REMARK 465     MET B    -1                                                      
REMARK 465     LYS B   202                                                      
REMARK 465     ALA B   203                                                      
REMARK 465     GLU B   204                                                      
REMARK 465     ASN B   205                                                      
REMARK 465     LEU B   206                                                      
REMARK 465     TYR B   207                                                      
REMARK 465     PHE B   208                                                      
REMARK 465     GLN B   209                                                      
REMARK 480                                                                      
REMARK 480 ZERO OCCUPANCY ATOM                                                  
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
REMARK 480   M RES C SSEQI ATOMS                                                
REMARK 480     MET B    2   N    CA   C    O    CB   CG   SD                    
REMARK 480     MET B    2   CE                                                  
REMARK 480     VAL B  162   N    CA   C    O    CB   CG1  CG2                   
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   OD1  ASP B    80     O    HOH B   431              2.14            
REMARK 500   OE1  GLU B   188     O    HOH B   474              2.14            
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    VAL A  34      -62.73    -99.21                                   
REMARK 500    GLU A  66      109.64     72.95                                   
REMARK 500    LEU A 106      -66.02    -99.10                                   
REMARK 500    ALA B  10     -177.72    -68.83                                   
REMARK 500    ILE B  47      -61.15    -97.18                                   
REMARK 500    GLU B  66      112.89     74.36                                   
REMARK 500    LEU B 106      -68.13    -91.77                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GSH A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 302                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GSH B 301                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: EFI-501894   RELATED DB: TARGETTRACK                     
DBREF  4G9H A    1   202  UNP    Q8D0L3   Q8D0L3_YERPE     1    202             
DBREF  4G9H B    1   202  UNP    Q8D0L3   Q8D0L3_YERPE     1    202             
SEQADV 4G9H MET A   -1  UNP  Q8D0L3              INITIATING METHIONINE          
SEQADV 4G9H VAL A    0  UNP  Q8D0L3              EXPRESSION TAG                 
SEQADV 4G9H ALA A  203  UNP  Q8D0L3              EXPRESSION TAG                 
SEQADV 4G9H GLU A  204  UNP  Q8D0L3              EXPRESSION TAG                 
SEQADV 4G9H ASN A  205  UNP  Q8D0L3              EXPRESSION TAG                 
SEQADV 4G9H LEU A  206  UNP  Q8D0L3              EXPRESSION TAG                 
SEQADV 4G9H TYR A  207  UNP  Q8D0L3              EXPRESSION TAG                 
SEQADV 4G9H PHE A  208  UNP  Q8D0L3              EXPRESSION TAG                 
SEQADV 4G9H GLN A  209  UNP  Q8D0L3              EXPRESSION TAG                 
SEQADV 4G9H MET B   -1  UNP  Q8D0L3              INITIATING METHIONINE          
SEQADV 4G9H VAL B    0  UNP  Q8D0L3              EXPRESSION TAG                 
SEQADV 4G9H ALA B  203  UNP  Q8D0L3              EXPRESSION TAG                 
SEQADV 4G9H GLU B  204  UNP  Q8D0L3              EXPRESSION TAG                 
SEQADV 4G9H ASN B  205  UNP  Q8D0L3              EXPRESSION TAG                 
SEQADV 4G9H LEU B  206  UNP  Q8D0L3              EXPRESSION TAG                 
SEQADV 4G9H TYR B  207  UNP  Q8D0L3              EXPRESSION TAG                 
SEQADV 4G9H PHE B  208  UNP  Q8D0L3              EXPRESSION TAG                 
SEQADV 4G9H GLN B  209  UNP  Q8D0L3              EXPRESSION TAG                 
SEQRES   1 A  211  MET VAL MET MET LYS LEU PHE TYR LYS PRO GLY ALA CYS          
SEQRES   2 A  211  SER LEU SER PRO HIS ILE VAL LEU ARG GLU ALA GLY LEU          
SEQRES   3 A  211  ASP PHE SER ILE GLU ARG VAL ASP LEU VAL THR LYS LYS          
SEQRES   4 A  211  THR GLU THR GLY ALA ASP TYR LEU SER ILE ASN PRO LYS          
SEQRES   5 A  211  GLY GLN VAL PRO ALA LEU VAL LEU ASP ASP GLY SER LEU          
SEQRES   6 A  211  LEU THR GLU GLY VAL ALA ILE VAL GLN TYR LEU ALA ASP          
SEQRES   7 A  211  LYS VAL PRO ASP ARG HIS LEU ILE ALA PRO SER GLY THR          
SEQRES   8 A  211  LEU SER ARG TYR HIS ALA ILE GLU TRP LEU ASN PHE ILE          
SEQRES   9 A  211  ALA THR GLU LEU HIS LYS GLY PHE SER PRO LEU PHE ASN          
SEQRES  10 A  211  PRO ASN THR PRO ASP GLU TYR LYS THR ILE VAL ARG GLU          
SEQRES  11 A  211  ARG LEU ASP LYS GLN PHE SER TYR VAL ASP SER VAL LEU          
SEQRES  12 A  211  ALA GLU HIS ASP TYR LEU LEU GLY LYS LYS PHE SER VAL          
SEQRES  13 A  211  ALA ASP ALA TYR LEU PHE THR VAL SER ARG TRP ALA ASN          
SEQRES  14 A  211  ALA LEU ASN LEU GLN ILE LYS GLU ARG SER HIS LEU ASP          
SEQRES  15 A  211  GLN TYR MET ALA ARG VAL ALA GLU ARG PRO ALA VAL LYS          
SEQRES  16 A  211  ALA ALA LEU ALA ALA GLU ASP ILE LYS ALA GLU ASN LEU          
SEQRES  17 A  211  TYR PHE GLN                                                  
SEQRES   1 B  211  MET VAL MET MET LYS LEU PHE TYR LYS PRO GLY ALA CYS          
SEQRES   2 B  211  SER LEU SER PRO HIS ILE VAL LEU ARG GLU ALA GLY LEU          
SEQRES   3 B  211  ASP PHE SER ILE GLU ARG VAL ASP LEU VAL THR LYS LYS          
SEQRES   4 B  211  THR GLU THR GLY ALA ASP TYR LEU SER ILE ASN PRO LYS          
SEQRES   5 B  211  GLY GLN VAL PRO ALA LEU VAL LEU ASP ASP GLY SER LEU          
SEQRES   6 B  211  LEU THR GLU GLY VAL ALA ILE VAL GLN TYR LEU ALA ASP          
SEQRES   7 B  211  LYS VAL PRO ASP ARG HIS LEU ILE ALA PRO SER GLY THR          
SEQRES   8 B  211  LEU SER ARG TYR HIS ALA ILE GLU TRP LEU ASN PHE ILE          
SEQRES   9 B  211  ALA THR GLU LEU HIS LYS GLY PHE SER PRO LEU PHE ASN          
SEQRES  10 B  211  PRO ASN THR PRO ASP GLU TYR LYS THR ILE VAL ARG GLU          
SEQRES  11 B  211  ARG LEU ASP LYS GLN PHE SER TYR VAL ASP SER VAL LEU          
SEQRES  12 B  211  ALA GLU HIS ASP TYR LEU LEU GLY LYS LYS PHE SER VAL          
SEQRES  13 B  211  ALA ASP ALA TYR LEU PHE THR VAL SER ARG TRP ALA ASN          
SEQRES  14 B  211  ALA LEU ASN LEU GLN ILE LYS GLU ARG SER HIS LEU ASP          
SEQRES  15 B  211  GLN TYR MET ALA ARG VAL ALA GLU ARG PRO ALA VAL LYS          
SEQRES  16 B  211  ALA ALA LEU ALA ALA GLU ASP ILE LYS ALA GLU ASN LEU          
SEQRES  17 B  211  TYR PHE GLN                                                  
HET    GSH  A 301      20                                                       
HET    GOL  A 302       6                                                       
HET    GSH  B 301      20                                                       
HETNAM     GSH GLUTATHIONE                                                      
HETNAM     GOL GLYCEROL                                                         
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   3  GSH    2(C10 H17 N3 O6 S)                                           
FORMUL   4  GOL    C3 H8 O3                                                     
FORMUL   6  HOH   *248(H2 O)                                                    
HELIX    1   1 SER A   12  GLY A   23  1                                  12    
HELIX    2   2 ASP A   43  ASN A   48  1                                   6    
HELIX    3   3 GLU A   66  VAL A   78  1                                  13    
HELIX    4   4 PRO A   79  HIS A   82  5                                   4    
HELIX    5   5 THR A   89  LEU A  106  1                                  18    
HELIX    6   6 LEU A  106  ASN A  115  1                                  10    
HELIX    7   7 PRO A  119  ALA A  142  1                                  24    
HELIX    8   8 SER A  153  LEU A  169  1                                  17    
HELIX    9   9 ARG A  176  GLU A  188  1                                  13    
HELIX   10  10 ARG A  189  GLU A  199  1                                  11    
HELIX   11  11 SER B   12  GLY B   23  1                                  12    
HELIX   12  12 ASP B   43  ILE B   47  5                                   5    
HELIX   13  13 GLU B   66  VAL B   78  1                                  13    
HELIX   14  14 PRO B   79  HIS B   82  5                                   4    
HELIX   15  15 THR B   89  LEU B  106  1                                  18    
HELIX   16  16 HIS B  107  ASN B  115  5                                   9    
HELIX   17  17 PRO B  119  ALA B  142  1                                  24    
HELIX   18  18 SER B  153  LEU B  169  1                                  17    
HELIX   19  19 ARG B  176  GLU B  188  1                                  13    
HELIX   20  20 ARG B  189  GLU B  199  1                                  11    
SHEET    1   A 5 LYS A  37  THR A  38  0                                        
SHEET    2   A 5 PHE A  26  ASP A  32 -1  N  ASP A  32   O  LYS A  37           
SHEET    3   A 5 MET A   2  TYR A   6  1  N  MET A   2   O  SER A  27           
SHEET    4   A 5 ALA A  55  VAL A  57 -1  O  VAL A  57   N  LYS A   3           
SHEET    5   A 5 LEU A  63  THR A  65 -1  O  LEU A  64   N  LEU A  56           
SHEET    1   B 5 LYS B  37  THR B  38  0                                        
SHEET    2   B 5 PHE B  26  ASP B  32 -1  N  ASP B  32   O  LYS B  37           
SHEET    3   B 5 MET B   2  TYR B   6  1  N  LEU B   4   O  GLU B  29           
SHEET    4   B 5 ALA B  55  VAL B  57 -1  O  ALA B  55   N  PHE B   5           
SHEET    5   B 5 LEU B  63  THR B  65 -1  O  LEU B  64   N  LEU B  56           
CISPEP   1 VAL A   53    PRO A   54          0        -1.92                     
CISPEP   2 VAL B   53    PRO B   54          0        -2.90                     
SITE     1 AC1 15 CYS A  11  LEU A  33  LYS A  36  GLY A  51                    
SITE     2 AC1 15 GLN A  52  VAL A  53  GLU A  66  GLY A  67                    
SITE     3 AC1 15 HOH A 409  HOH A 410  HOH A 491  HOH A 516                    
SITE     4 AC1 15 ASN B 100  THR B 104  GLU B 105                               
SITE     1 AC2  8 HIS A  82  LEU A  83  ILE A  84  ALA A  85                    
SITE     2 AC2  8 LYS A 151  PHE A 152  SER A 153  HOH A 412                    
SITE     1 AC3 18 ASN A 100  THR A 104  GLU A 105  CYS B  11                    
SITE     2 AC3 18 LEU B  33  LYS B  36  GLN B  52  VAL B  53                    
SITE     3 AC3 18 GLU B  66  GLY B  67  HIS B 107  TRP B 165                    
SITE     4 AC3 18 HOH B 404  HOH B 416  HOH B 450  HOH B 463                    
SITE     5 AC3 18 HOH B 516  HOH B 517                                          
CRYST1   87.945   87.945  148.786  90.00  90.00  90.00 P 41 21 2    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      0.011371  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011371  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.006721        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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