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Database: PDB
Entry: 5C50
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HEADER    PROTEIN BINDING                         19-JUN-15   5C50              
TITLE     CRYSTAL STRUCTURE OF THE COMPLEX OF HUMAN ATG101-ATG13 HORMA DOMAIN   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: AUTOPHAGY-RELATED PROTEIN 101;                             
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 1-198;                                        
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 MOL_ID: 2;                                                           
COMPND   7 MOLECULE: AUTOPHAGY-RELATED PROTEIN 13;                              
COMPND   8 CHAIN: B;                                                            
COMPND   9 FRAGMENT: UNP RESIDUES 12-200;                                       
COMPND  10 ENGINEERED: YES;                                                     
COMPND  11 OTHER_DETAILS: GAMGS IS FROM VECTOR                                  
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: ATG101, C12ORF44, PP894;                                       
SOURCE   6 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;                            
SOURCE   7 EXPRESSION_SYSTEM_COMMON: FALL ARMYWORM;                             
SOURCE   8 EXPRESSION_SYSTEM_TAXID: 7108;                                       
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS;                          
SOURCE  10 MOL_ID: 2;                                                           
SOURCE  11 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  12 ORGANISM_COMMON: HUMAN;                                              
SOURCE  13 ORGANISM_TAXID: 9606;                                                
SOURCE  14 GENE: ATG13, KIAA0652;                                               
SOURCE  15 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;                            
SOURCE  16 EXPRESSION_SYSTEM_COMMON: FALL ARMYWORM;                             
SOURCE  17 EXPRESSION_SYSTEM_TAXID: 7108;                                       
SOURCE  18 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS                           
KEYWDS    COMPLEX, PROTEIN BINDING, AUTOPHAGY, HORMA DOMAIN                     
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.QI,J.H.HURLEY                                                       
REVDAT   5   25-DEC-19 5C50    1       REMARK                                   
REVDAT   4   27-SEP-17 5C50    1       REMARK                                   
REVDAT   3   04-NOV-15 5C50    1       JRNL                                     
REVDAT   2   21-OCT-15 5C50    1       JRNL                                     
REVDAT   1   14-OCT-15 5C50    0                                                
JRNL        AUTH   S.QI,D.J.KIM,G.STJEPANOVIC,J.H.HURLEY                        
JRNL        TITL   STRUCTURE OF THE HUMAN ATG13-ATG101 HORMA HETERODIMER: AN    
JRNL        TITL 2 INTERACTION HUB WITHIN THE ULK1 COMPLEX.                     
JRNL        REF    STRUCTURE                     V.  23  1848 2015              
JRNL        REFN                   ISSN 0969-2126                               
JRNL        PMID   26299944                                                     
JRNL        DOI    10.1016/J.STR.2015.07.011                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.63 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX DEV_1819                                      
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 : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.63                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 46.65                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.4                           
REMARK   3   NUMBER OF REFLECTIONS             : 49902                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.177                           
REMARK   3   R VALUE            (WORKING SET) : 0.176                           
REMARK   3   FREE R VALUE                     : 0.195                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.910                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2451                            
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 46.6724 -  4.2704    1.00     2726   139  0.1421 0.1583        
REMARK   3     2  4.2704 -  3.3899    1.00     2688   129  0.1573 0.1699        
REMARK   3     3  3.3899 -  2.9614    1.00     2659   144  0.1851 0.2150        
REMARK   3     4  2.9614 -  2.6907    1.00     2659   153  0.1923 0.2035        
REMARK   3     5  2.6907 -  2.4979    1.00     2655   142  0.1821 0.1969        
REMARK   3     6  2.4979 -  2.3506    1.00     2632   134  0.1797 0.1976        
REMARK   3     7  2.3506 -  2.2329    1.00     2635   149  0.1718 0.1675        
REMARK   3     8  2.2329 -  2.1357    1.00     2668   108  0.1814 0.2081        
REMARK   3     9  2.1357 -  2.0535    1.00     2663   130  0.1828 0.1920        
REMARK   3    10  2.0535 -  1.9826    1.00     2630   158  0.1893 0.2111        
REMARK   3    11  1.9826 -  1.9206    1.00     2664   130  0.1872 0.2128        
REMARK   3    12  1.9206 -  1.8657    1.00     2627   128  0.1932 0.2187        
REMARK   3    13  1.8657 -  1.8166    1.00     2635   148  0.2026 0.2354        
REMARK   3    14  1.8166 -  1.7723    1.00     2621   156  0.2101 0.2407        
REMARK   3    15  1.7723 -  1.7320    1.00     2582   149  0.2274 0.2624        
REMARK   3    16  1.7320 -  1.6951    1.00     2679   132  0.2477 0.2938        
REMARK   3    17  1.6951 -  1.6612    1.00     2642   109  0.2563 0.3005        
REMARK   3    18  1.6612 -  1.6299    0.89     2386   113  0.2905 0.3401        
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)     : 0.180            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 21.560           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 24.72                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 46.83                          
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      :  0.006           3178                                  
REMARK   3   ANGLE     :  0.996           4293                                  
REMARK   3   CHIRALITY :  0.043            484                                  
REMARK   3   PLANARITY :  0.004            546                                  
REMARK   3   DIHEDRAL  : 14.537           1184                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 21                                         
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 1 THROUGH 13 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):  38.5665  25.8600  34.9429              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2562 T22:   0.2348                                     
REMARK   3      T33:   0.2886 T12:  -0.0138                                     
REMARK   3      T13:  -0.0055 T23:  -0.0093                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.1831 L22:   2.5511                                     
REMARK   3      L33:   2.3474 L12:   1.5144                                     
REMARK   3      L13:   1.0641 L23:   1.8013                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3577 S12:   0.4744 S13:  -0.4371                       
REMARK   3      S21:  -0.4778 S22:   0.5466 S23:  -0.0246                       
REMARK   3      S31:  -0.1936 S32:   0.6312 S33:  -0.6176                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 14 THROUGH 44 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  36.5621  38.6335  23.4799              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1840 T22:   0.1070                                     
REMARK   3      T33:   0.1727 T12:   0.0135                                     
REMARK   3      T13:  -0.0185 T23:   0.0060                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.0051 L22:   0.2695                                     
REMARK   3      L33:   3.4550 L12:  -0.0386                                     
REMARK   3      L13:   3.4390 L23:  -0.2760                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0699 S12:   0.2068 S13:   0.1025                       
REMARK   3      S21:  -0.1252 S22:  -0.0111 S23:   0.0702                       
REMARK   3      S31:  -0.2788 S32:   0.1143 S33:   0.1846                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 45 THROUGH 69 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  43.7826  42.7954  25.7464              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1609 T22:   0.0930                                     
REMARK   3      T33:   0.1587 T12:   0.0077                                     
REMARK   3      T13:  -0.0092 T23:   0.0131                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.1406 L22:   0.5824                                     
REMARK   3      L33:   8.1212 L12:   0.6526                                     
REMARK   3      L13:   5.0069 L23:   0.3529                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0435 S12:  -0.1725 S13:   0.0449                       
REMARK   3      S21:  -0.0009 S22:   0.0126 S23:  -0.0111                       
REMARK   3      S31:  -0.1456 S32:   0.0822 S33:  -0.0019                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 70 THROUGH 89 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  33.0764  43.3301  38.4388              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1943 T22:   0.1572                                     
REMARK   3      T33:   0.2149 T12:   0.0426                                     
REMARK   3      T13:   0.0286 T23:  -0.0314                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.9474 L22:   7.7214                                     
REMARK   3      L33:   6.8125 L12:   3.5075                                     
REMARK   3      L13:  -4.3611 L23:  -6.9767                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2997 S12:  -0.1369 S13:   0.1651                       
REMARK   3      S21:   0.1460 S22:  -0.0082 S23:   0.2655                       
REMARK   3      S31:  -0.6486 S32:  -0.0284 S33:  -0.2393                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 90 THROUGH 105 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):  30.7024  31.1117  36.4763              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1248 T22:   0.1697                                     
REMARK   3      T33:   0.1867 T12:   0.0010                                     
REMARK   3      T13:   0.0073 T23:   0.0222                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.2046 L22:   3.3459                                     
REMARK   3      L33:   3.0169 L12:   1.6216                                     
REMARK   3      L13:   1.2278 L23:   3.1733                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0696 S12:  -0.1692 S13:  -0.1530                       
REMARK   3      S21:  -0.0533 S22:   0.0771 S23:   0.0920                       
REMARK   3      S31:   0.0718 S32:  -0.1720 S33:   0.0326                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 106 THROUGH 115 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  18.2811  23.3657  18.9454              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.7493 T22:   0.8186                                     
REMARK   3      T33:   0.5658 T12:  -0.3984                                     
REMARK   3      T13:  -0.0431 T23:   0.0609                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.1373 L22:   2.8599                                     
REMARK   3      L33:   5.9940 L12:   0.5378                                     
REMARK   3      L13:   3.4532 L23:   0.6480                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3467 S12:   0.3432 S13:   0.6264                       
REMARK   3      S21:  -0.9641 S22:   0.2007 S23:   0.9660                       
REMARK   3      S31:   1.2553 S32:  -1.4268 S33:   0.3412                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 116 THROUGH 133 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  37.0632  30.3866  38.2047              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1378 T22:   0.1621                                     
REMARK   3      T33:   0.1860 T12:   0.0351                                     
REMARK   3      T13:  -0.0010 T23:  -0.0180                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   8.1877 L22:   4.8066                                     
REMARK   3      L33:   3.6812 L12:   5.4658                                     
REMARK   3      L13:   5.4692 L23:   3.3530                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.5176 S12:  -0.6984 S13:  -0.1870                       
REMARK   3      S21:   0.4223 S22:  -0.3532 S23:  -0.1466                       
REMARK   3      S31:   0.8082 S32:  -0.6685 S33:  -0.2077                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 134 THROUGH 161 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  50.5958  33.0910  38.5812              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1960 T22:   0.2261                                     
REMARK   3      T33:   0.2174 T12:   0.0020                                     
REMARK   3      T13:   0.0140 T23:   0.0500                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.8254 L22:   3.7695                                     
REMARK   3      L33:   3.3390 L12:   1.8870                                     
REMARK   3      L13:   4.2053 L23:   1.1507                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0415 S12:  -0.3289 S13:  -0.1250                       
REMARK   3      S21:   0.3580 S22:  -0.0842 S23:  -0.0603                       
REMARK   3      S31:   0.3009 S32:   0.3630 S33:  -0.1402                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 162 THROUGH 176 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  28.3242  29.7877  13.8524              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3904 T22:   0.3920                                     
REMARK   3      T33:   0.2285 T12:  -0.0762                                     
REMARK   3      T13:  -0.0775 T23:  -0.0511                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.2177 L22:   6.8508                                     
REMARK   3      L33:   3.7600 L12:  -3.5042                                     
REMARK   3      L13:   4.7314 L23:  -4.2468                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1216 S12:   0.3143 S13:  -0.2252                       
REMARK   3      S21:  -0.6953 S22:   0.2020 S23:   0.2026                       
REMARK   3      S31:   0.8428 S32:  -0.3821 S33:  -0.4632                       
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 177 THROUGH 189 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  30.0978  40.2630  19.2569              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2012 T22:   0.1911                                     
REMARK   3      T33:   0.1629 T12:   0.0066                                     
REMARK   3      T13:  -0.0379 T23:   0.0047                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.3870 L22:   7.1591                                     
REMARK   3      L33:   7.3626 L12:   0.9988                                     
REMARK   3      L13:   0.2295 L23:   1.2147                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0584 S12:   0.1308 S13:   0.4434                       
REMARK   3      S21:  -0.2543 S22:   0.1513 S23:   0.3256                       
REMARK   3      S31:  -0.5923 S32:  -0.3719 S33:  -0.1533                       
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 190 THROUGH 198 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  29.4120  32.6125  39.2583              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1365 T22:   0.2154                                     
REMARK   3      T33:   0.2092 T12:   0.0563                                     
REMARK   3      T13:   0.0272 T23:  -0.0024                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.8334 L22:   9.1604                                     
REMARK   3      L33:   3.5407 L12:   3.5840                                     
REMARK   3      L13:  -3.0288 L23:  -5.5770                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0210 S12:  -0.4010 S13:  -0.3243                       
REMARK   3      S21:   0.1427 S22:  -0.3058 S23:   0.0379                       
REMARK   3      S31:   0.3839 S32:   0.2392 S33:   0.2142                       
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID -1 THROUGH 32 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  53.4369  36.3129  10.1087              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1985 T22:   0.2736                                     
REMARK   3      T33:   0.1722 T12:  -0.0351                                     
REMARK   3      T13:   0.0307 T23:  -0.0485                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.7318 L22:   5.6120                                     
REMARK   3      L33:   2.6614 L12:   2.5057                                     
REMARK   3      L13:   3.0386 L23:   3.0438                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1706 S12:   0.8884 S13:  -0.3782                       
REMARK   3      S21:  -0.3721 S22:   0.1823 S23:  -0.0204                       
REMARK   3      S31:   0.0410 S32:   0.4787 S33:  -0.0024                       
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 33 THROUGH 42 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  49.3066  49.0165  21.6629              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2904 T22:   0.2003                                     
REMARK   3      T33:   0.2600 T12:  -0.0314                                     
REMARK   3      T13:  -0.0109 T23:   0.0243                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.2240 L22:   5.8223                                     
REMARK   3      L33:   4.6579 L12:   1.8526                                     
REMARK   3      L13:   5.2810 L23:   2.5401                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.4978 S12:  -0.2119 S13:   0.7517                       
REMARK   3      S21:  -0.0245 S22:   0.0719 S23:   0.1117                       
REMARK   3      S31:  -0.6260 S32:  -0.2327 S33:   0.8033                       
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 43 THROUGH 58 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  45.7764  44.0171  10.4349              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3404 T22:   0.3394                                     
REMARK   3      T33:   0.2756 T12:   0.0003                                     
REMARK   3      T13:  -0.0657 T23:   0.0451                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.5655 L22:   2.0972                                     
REMARK   3      L33:   6.0047 L12:   0.5930                                     
REMARK   3      L13:  -3.7906 L23:   1.2153                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0178 S12:   1.0871 S13:   0.7059                       
REMARK   3      S21:  -0.3985 S22:  -0.1207 S23:   0.3764                       
REMARK   3      S31:  -0.8518 S32:  -0.2969 S33:   0.2358                       
REMARK   3   TLS GROUP : 15                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 59 THROUGH 78 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  62.5843  35.3079   6.5278              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3900 T22:   0.5926                                     
REMARK   3      T33:   0.3401 T12:  -0.0409                                     
REMARK   3      T13:   0.1928 T23:  -0.0569                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.9044 L22:   9.4003                                     
REMARK   3      L33:   4.7425 L12:  -1.9244                                     
REMARK   3      L13:  -0.0659 L23:  -0.1086                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1580 S12:   1.2057 S13:  -0.3418                       
REMARK   3      S21:  -0.8191 S22:  -0.3071 S23:  -0.4779                       
REMARK   3      S31:   0.4543 S32:   0.5488 S33:   0.2317                       
REMARK   3   TLS GROUP : 16                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 79 THROUGH 103 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):  67.1517  34.4462  21.6890              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1912 T22:   0.2428                                     
REMARK   3      T33:   0.3218 T12:   0.0605                                     
REMARK   3      T13:   0.0501 T23:   0.0059                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.0002 L22:   8.7150                                     
REMARK   3      L33:   8.6130 L12:   4.7066                                     
REMARK   3      L13:   4.2442 L23:   6.4499                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1212 S12:   0.5567 S13:  -0.5403                       
REMARK   3      S21:  -0.0156 S22:   0.3646 S23:  -0.6945                       
REMARK   3      S31:   0.2402 S32:   0.7700 S33:  -0.4073                       
REMARK   3   TLS GROUP : 17                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 104 THROUGH 113 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  46.4885  18.3675   5.9610              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   1.0588 T22:   0.8237                                     
REMARK   3      T33:   1.1086 T12:  -0.2083                                     
REMARK   3      T13:  -0.0079 T23:  -0.2285                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.2589 L22:   4.9274                                     
REMARK   3      L33:   3.4001 L12:  -2.5487                                     
REMARK   3      L13:  -1.7180 L23:  -1.3524                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0983 S12:   2.1281 S13:  -0.8157                       
REMARK   3      S21:  -1.6713 S22:   0.6800 S23:   0.9121                       
REMARK   3      S31:   0.7656 S32:  -0.6371 S33:  -0.6503                       
REMARK   3   TLS GROUP : 18                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 114 THROUGH 133 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  45.8122  32.9556  16.0138              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2459 T22:   0.2682                                     
REMARK   3      T33:   0.2050 T12:  -0.0741                                     
REMARK   3      T13:   0.0120 T23:  -0.0445                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.5258 L22:   5.9381                                     
REMARK   3      L33:   4.2625 L12:   3.7066                                     
REMARK   3      L13:   4.8071 L23:   3.6794                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2723 S12:   0.5062 S13:  -0.2059                       
REMARK   3      S21:  -0.4923 S22:   0.0945 S23:   0.2641                       
REMARK   3      S31:   0.1801 S32:  -0.3497 S33:   0.1385                       
REMARK   3   TLS GROUP : 19                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 134 THROUGH 143 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  59.1913  40.6414  31.3644              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2073 T22:   0.1927                                     
REMARK   3      T33:   0.1908 T12:   0.0292                                     
REMARK   3      T13:  -0.0171 T23:  -0.0137                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.4705 L22:   9.3707                                     
REMARK   3      L33:   3.6639 L12:   4.0440                                     
REMARK   3      L13:  -5.0141 L23:  -4.6405                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3355 S12:  -0.4124 S13:  -0.1882                       
REMARK   3      S21:   0.1119 S22:   0.1985 S23:  -0.2018                       
REMARK   3      S31:   0.4363 S32:   0.2422 S33:   0.1159                       
REMARK   3   TLS GROUP : 20                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 144 THROUGH 168 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  68.2609  34.3719  22.5475              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1761 T22:   0.2820                                     
REMARK   3      T33:   0.3216 T12:   0.0644                                     
REMARK   3      T13:   0.0568 T23:   0.0166                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.4836 L22:   1.6692                                     
REMARK   3      L33:   4.4524 L12:   1.2947                                     
REMARK   3      L13:   0.8853 L23:   0.8371                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2170 S12:   0.2626 S13:  -0.3332                       
REMARK   3      S21:   0.0916 S22:   0.2425 S23:  -0.5152                       
REMARK   3      S31:   0.3987 S32:   0.5918 S33:  -0.0290                       
REMARK   3   TLS GROUP : 21                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 169 THROUGH 195 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  58.0213  26.6616  21.9232              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4212 T22:   0.1513                                     
REMARK   3      T33:   0.3630 T12:   0.0502                                     
REMARK   3      T13:   0.1339 T23:  -0.0000                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.4623 L22:   3.1985                                     
REMARK   3      L33:   5.3483 L12:   0.7148                                     
REMARK   3      L13:   0.9891 L23:  -0.0173                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.4870 S12:   0.0854 S13:  -0.7411                       
REMARK   3      S21:   0.1546 S22:   0.1388 S23:  -0.2528                       
REMARK   3      S31:   0.3468 S32:   0.1208 S33:   0.1458                       
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 5C50 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-JUN-15.                  
REMARK 100 THE DEPOSITION ID IS D_1000211037.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 18-APR-15                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALS                                
REMARK 200  BEAMLINE                       : 8.3.1                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.07207                            
REMARK 200  MONOCHROMATOR                  : DOUBLE FLAT CRYSTAL, SI(111)       
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 49908                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.630                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 5.300                              
REMARK 200  R MERGE                    (I) : 0.09200                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 20.6000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.63                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.69                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.90                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.48600                            
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: SAD                          
REMARK 200 SOFTWARE USED: SHELXDE                                               
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 47.46                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.34                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 19% PEG 3350, 0.5 M BENZAMIDINE, AND     
REMARK 280  0.2 M LITHIUM CITRATE, VAPOR DIFFUSION, HANGING DROP,               
REMARK 280  TEMPERATURE 292K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y,-Z                                                 
REMARK 290       3555   X+1/2,Y+1/2,Z                                           
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        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   3  1.000000  0.000000  0.000000       33.86100            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       32.22350            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       33.86100            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       32.22350            
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 4570 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 17970 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 7.0 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     GLY B    -5                                                      
REMARK 465     ALA B    -4                                                      
REMARK 465     MET B    -3                                                      
REMARK 465     GLY B    -2                                                      
REMARK 465     MET B   196                                                      
REMARK 465     SER B   197                                                      
REMARK 465     THR B   198                                                      
REMARK 465     ARG B   199                                                      
REMARK 465     GLN B   200                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     MET A   1    CG   SD   CE                                        
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   HG1  THR A    52     O    HOH A   303              1.56            
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    PRO A 111       57.42    -91.87                                   
REMARK 500    LYS B 106       49.95     39.52                                   
REMARK 500    LYS B 112     -153.54    -99.43                                   
REMARK 500    HIS B 146      -80.53   -104.90                                   
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 BEN A 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue BEN A 202                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue BEN A 203                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue BEN B 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue BEN B 302                 
DBREF  5C50 A    1   198  UNP    Q9BSB4   ATGA1_HUMAN      1    198             
DBREF  5C50 B   12   200  UNP    O75143   ATG13_HUMAN     12    200             
SEQADV 5C50 GLY B   -5  UNP  O75143              EXPRESSION TAG                 
SEQADV 5C50 ALA B   -4  UNP  O75143              EXPRESSION TAG                 
SEQADV 5C50 MET B   -3  UNP  O75143              EXPRESSION TAG                 
SEQADV 5C50 GLY B   -2  UNP  O75143              EXPRESSION TAG                 
SEQADV 5C50 SER B   -1  UNP  O75143              EXPRESSION TAG                 
SEQRES   1 A  198  MET ASN CYS ARG SER GLU VAL LEU GLU VAL SER VAL GLU          
SEQRES   2 A  198  GLY ARG GLN VAL GLU GLU ALA MET LEU ALA VAL LEU HIS          
SEQRES   3 A  198  THR VAL LEU LEU HIS ARG SER THR GLY LYS PHE HIS TYR          
SEQRES   4 A  198  LYS LYS GLU GLY THR TYR SER ILE GLY THR VAL GLY THR          
SEQRES   5 A  198  GLN ASP VAL ASP CYS ASP PHE ILE ASP PHE THR TYR VAL          
SEQRES   6 A  198  ARG VAL SER SER GLU GLU LEU ASP ARG ALA LEU ARG LYS          
SEQRES   7 A  198  VAL VAL GLY GLU PHE LYS ASP ALA LEU ARG ASN SER GLY          
SEQRES   8 A  198  GLY ASP GLY LEU GLY GLN MET SER LEU GLU PHE TYR GLN          
SEQRES   9 A  198  LYS LYS LYS SER ARG TRP PRO PHE SER ASP GLU CYS ILE          
SEQRES  10 A  198  PRO TRP GLU VAL TRP THR VAL LYS VAL HIS VAL VAL ALA          
SEQRES  11 A  198  LEU ALA THR GLU GLN GLU ARG GLN ILE CYS ARG GLU LYS          
SEQRES  12 A  198  VAL GLY GLU LYS LEU CYS GLU LYS ILE ILE ASN ILE VAL          
SEQRES  13 A  198  GLU VAL MET ASN ARG HIS GLU TYR LEU PRO LYS MET PRO          
SEQRES  14 A  198  THR GLN SER GLU VAL ASP ASN VAL PHE ASP THR GLY LEU          
SEQRES  15 A  198  ARG ASP VAL GLN PRO TYR LEU TYR LYS ILE SER PHE GLN          
SEQRES  16 A  198  ILE THR ASP                                                  
SEQRES   1 B  194  GLY ALA MET GLY SER ASP LEU ASP LYS PHE ILE LYS PHE          
SEQRES   2 B  194  PHE ALA LEU LYS THR VAL GLN VAL ILE VAL GLN ALA ARG          
SEQRES   3 B  194  LEU GLY GLU LYS ILE CYS THR ARG SER SER SER SER PRO          
SEQRES   4 B  194  THR GLY SER ASP TRP PHE ASN LEU ALA ILE LYS ASP ILE          
SEQRES   5 B  194  PRO GLU VAL THR HIS GLU ALA LYS LYS ALA LEU ALA GLY          
SEQRES   6 B  194  GLN LEU PRO ALA VAL GLY ARG SER MET CYS VAL GLU ILE          
SEQRES   7 B  194  SER LEU LYS THR SER GLU GLY ASP SER MET GLU LEU GLU          
SEQRES   8 B  194  ILE TRP CYS LEU GLU MET ASN GLU LYS CYS ASP LYS GLU          
SEQRES   9 B  194  ILE LYS VAL SER TYR THR VAL TYR ASN ARG LEU SER LEU          
SEQRES  10 B  194  LEU LEU LYS SER LEU LEU ALA ILE THR ARG VAL THR PRO          
SEQRES  11 B  194  ALA TYR ARG LEU SER ARG LYS GLN GLY HIS GLU TYR VAL          
SEQRES  12 B  194  ILE LEU TYR ARG ILE TYR PHE GLY GLU VAL GLN LEU SER          
SEQRES  13 B  194  GLY LEU GLY GLU GLY PHE GLN THR VAL ARG VAL GLY THR          
SEQRES  14 B  194  VAL GLY THR PRO VAL GLY THR ILE THR LEU SER CYS ALA          
SEQRES  15 B  194  TYR ARG ILE ASN LEU ALA PHE MET SER THR ARG GLN              
HET    BEN  A 201      16                                                       
HET    BEN  A 202      17                                                       
HET    BEN  A 203      16                                                       
HET    BEN  B 301      16                                                       
HET    BEN  B 302      16                                                       
HETNAM     BEN BENZAMIDINE                                                      
FORMUL   3  BEN    5(C7 H8 N2)                                                  
FORMUL   8  HOH   *197(H2 O)                                                    
HELIX    1 AA1 GLN A   16  ARG A   32  1                                  17    
HELIX    2 AA2 SER A   69  SER A   90  1                                  22    
HELIX    3 AA3 THR A  133  HIS A  162  1                                  30    
HELIX    4 AA4 THR A  170  VAL A  177  5                                   8    
HELIX    5 AA5 ASP B   12  ALA B   31  1                                  20    
HELIX    6 AA6 ILE B   58  ALA B   70  1                                  13    
HELIX    7 AA7 VAL B  113  THR B  132  1                                  20    
HELIX    8 AA8 PRO B  136  LYS B  143  1                                   8    
SHEET    1 AA1 4 ARG A   4  GLU A  13  0                                        
SHEET    2 AA1 4 CYS A 116  VAL A 129  1  O  LYS A 125   N  LEU A   8           
SHEET    3 AA1 4 LEU A  95  LYS A 105 -1  N  PHE A 102   O  GLU A 120           
SHEET    4 AA1 4 TYR A 190  ASP A 198 -1  O  LYS A 191   N  GLU A 101           
SHEET    1 AA2 2 SER A  33  THR A  34  0                                        
SHEET    2 AA2 2 GLN A 186  PRO A 187 -1  O  GLN A 186   N  THR A  34           
SHEET    1 AA3 2 PHE A  37  TYR A  39  0                                        
SHEET    2 AA3 2 TYR A  45  ILE A  47 -1  O  SER A  46   N  HIS A  38           
SHEET    1 AA4 2 THR A  52  ASP A  56  0                                        
SHEET    2 AA4 2 THR A  63  VAL A  67 -1  O  TYR A  64   N  VAL A  55           
SHEET    1 AA5 5 TYR B 148  GLY B 157  0                                        
SHEET    2 AA5 5 SER B  79  THR B  88 -1  N  CYS B  81   O  TYR B 155           
SHEET    3 AA5 5 SER B  93  MET B 103 -1  O  MET B  94   N  LEU B  86           
SHEET    4 AA5 5 GLY B 181  TYR B 189 -1  O  THR B 184   N  GLU B 102           
SHEET    5 AA5 5 GLN B 169  THR B 178 -1  N  VAL B 176   O  ILE B 183           
SITE     1 AC1  4 THR A  44  TYR A  45  TYR B 115  TYR B 118                    
SITE     1 AC2  7 VAL A  10  LEU A  95  GLY A  96  LYS A 125                    
SITE     2 AC2  7 VAL A 126  HIS A 127  HOH A 385                               
SITE     1 AC3  7 LEU A 131  THR A 133  GLU A 134  ARG A 137                    
SITE     2 AC3  7 HOH A 339  SER B  89  GLU B  90                               
SITE     1 AC4  4 ASP A  56  ARG B 139  ARG B 142  HOH B 417                    
SITE     1 AC5  7 ARG A 109  TRP A 110  PRO A 111  PHE A 112                    
SITE     2 AC5  7 LYS A 167  ASP B  57  ILE B  58                               
CRYST1   67.722   64.447   94.120  90.00  97.54  90.00 C 1 2 1       4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.014766  0.000000  0.001954        0.00000                         
SCALE2      0.000000  0.015517  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010717        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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