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LongText Report for: 6vhd-pdb

Name Class
6vhd-pdb
HEADER    HYDROLASE                               09-JAN-20   6VHD              
TITLE     FPHF, STAPHYLOCOCCUS AUREUS FLUOROPHOSPHONATE-BINDING SERINE          
TITLE    2 HYDROLASES F, KT129 BOUND                                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ESTERASE FAMILY PROTEIN;                                   
COMPND   3 CHAIN: A, B, C, D;                                                   
COMPND   4 SYNONYM: PUTATIVE ESTERASE,TRIBUTYRIN ESTERASE;                      
COMPND   5 EC: 3.1.2.12;                                                        
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS;                          
SOURCE   3 ORGANISM_TAXID: 1280;                                                
SOURCE   4 GENE: EP54_00010, EQ90_02595, HMPREF3211_01237, NCTC10654_02801,     
SOURCE   5 NCTC10702_04070, RK64_00235;                                         
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: M1366                                     
KEYWDS    FPHF, FLUOROPHOSPHONATE-BINDING, SERINE HYDROLASES, SODIUM BOUND,     
KEYWDS   2 ACYL, KT129, INTERMEDIATE, HYDROLASE                                 
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.FELLNER,P.D.MACE                                                    
REVDAT   1   16-SEP-20 6VHD    0                                                
JRNL        AUTH   M.FELLNER,C.S.LENTZ,S.A.JAMIESON,J.L.BREWSTER,L.CHEN,        
JRNL        AUTH 2 M.BOGYO,P.D.MACE                                             
JRNL        TITL   STRUCTURAL BASIS FOR THE INHIBITOR AND SUBSTRATE SPECIFICITY 
JRNL        TITL 2 OF THE UNIQUE FPH SERINE HYDROLASES OF STAPHYLOCOCCUS        
JRNL        TITL 3 AUREUS.                                                      
JRNL        REF    ACS INFECT DIS.                            2020              
JRNL        REFN                   ESSN 2373-8227                               
JRNL        PMID   32865965                                                     
JRNL        DOI    10.1021/ACSINFECDIS.0C00503                                  
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.98 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX DEV-3699                                      
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.98                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 49.28                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.910                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 72838                          
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                     : 0.213                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.990                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 6711                            
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 49.2800 -  6.1500    1.00     4269   226  0.1604 0.1851        
REMARK   3     2  6.1500 -  4.8800    1.00     4281   213  0.1531 0.1716        
REMARK   3     3  4.8800 -  4.2700    1.00     4272   231  0.1251 0.1712        
REMARK   3     4  4.2600 -  3.8800    1.00     4257   241  0.1385 0.1984        
REMARK   3     5  3.8800 -  3.6000    1.00     4198   266  0.1444 0.1747        
REMARK   3     6  3.6000 -  3.3900    1.00     4279   230  0.1564 0.1677        
REMARK   3     7  3.3900 -  3.2200    1.00     4223   250  0.1740 0.2294        
REMARK   3     8  3.2200 -  3.0800    1.00     4294   211  0.1904 0.1999        
REMARK   3     9  3.0800 -  2.9600    1.00     4310   188  0.1847 0.2300        
REMARK   3    10  2.9600 -  2.8600    1.00     4256   227  0.1878 0.1982        
REMARK   3    11  2.8600 -  2.7700    1.00     4315   226  0.1812 0.2414        
REMARK   3    12  2.7700 -  2.6900    1.00     4276   191  0.1820 0.2341        
REMARK   3    13  2.6900 -  2.6200    1.00     4295   196  0.1805 0.1958        
REMARK   3    14  2.6200 -  2.5500    1.00     4244   222  0.2007 0.2808        
REMARK   3    15  2.5500 -  2.4900    1.00     4267   219  0.1972 0.2841        
REMARK   3    16  2.4900 -  2.4400    1.00     4261   245  0.2043 0.2741        
REMARK   3    17  2.4400 -  2.3900    1.00     4304   221  0.2066 0.2673        
REMARK   3    18  2.3900 -  2.3500    1.00     4218   219  0.2074 0.2366        
REMARK   3    19  2.3500 -  2.3100    1.00     4292   215  0.2135 0.2144        
REMARK   3    20  2.3100 -  2.2700    1.00     4294   216  0.2158 0.2401        
REMARK   3    21  2.2700 -  2.2300    1.00     4237   210  0.2231 0.2965        
REMARK   3    22  2.2300 -  2.2000    1.00     4276   237  0.2263 0.2553        
REMARK   3    23  2.2000 -  2.1600    1.00     4295   214  0.2354 0.2927        
REMARK   3    24  2.1600 -  2.1300    1.00     4238   219  0.2345 0.2807        
REMARK   3    25  2.1300 -  2.1000    1.00     4327   236  0.2501 0.2939        
REMARK   3    26  2.1000 -  2.0800    1.00     4191   233  0.2610 0.3236        
REMARK   3    27  2.0800 -  2.0500    1.00     4322   235  0.2798 0.2855        
REMARK   3    28  2.0500 -  2.0300    1.00     4184   216  0.2714 0.3247        
REMARK   3    29  2.0300 -  2.0000    1.00     4319   253  0.2820 0.3022        
REMARK   3    30  2.0000 -  1.9800    0.97     4055   205  0.3005 0.3331        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.230            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 23.040           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 46.94                          
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      :   NULL           NULL                                  
REMARK   3   ANGLE     :   NULL           NULL                                  
REMARK   3   CHIRALITY :   NULL           NULL                                  
REMARK   3   PLANARITY :   NULL           NULL                                  
REMARK   3   DIHEDRAL  :   NULL           NULL                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 32                                         
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID -1 THROUGH 24 )                   
REMARK   3    ORIGIN FOR THE GROUP (A): -35.1209  33.7418 -11.7352              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2502 T22:   0.3068                                     
REMARK   3      T33:   0.3056 T12:   0.0897                                     
REMARK   3      T13:   0.0071 T23:   0.0498                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.1434 L22:   2.5436                                     
REMARK   3      L33:   2.2143 L12:   1.3335                                     
REMARK   3      L13:   1.8276 L23:   1.8851                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0337 S12:  -0.1363 S13:  -0.0084                       
REMARK   3      S21:  -0.1949 S22:   0.1046 S23:  -0.3121                       
REMARK   3      S31:   0.2002 S32:   0.5455 S33:  -0.1804                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 25 THROUGH 40 )                   
REMARK   3    ORIGIN FOR THE GROUP (A): -43.7634  22.4596 -27.3850              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5631 T22:   0.3879                                     
REMARK   3      T33:   0.3912 T12:   0.0007                                     
REMARK   3      T13:  -0.0755 T23:  -0.0590                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   8.8748 L22:   2.0957                                     
REMARK   3      L33:   9.8257 L12:  -5.7791                                     
REMARK   3      L13:   7.0367 L23:  -9.6923                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.5599 S12:   0.6476 S13:  -0.4032                       
REMARK   3      S21:  -0.9154 S22:  -0.0432 S23:   0.2906                       
REMARK   3      S31:   1.0610 S32:  -0.0937 S33:  -0.4782                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 41 THROUGH 105 )                  
REMARK   3    ORIGIN FOR THE GROUP (A): -31.5255  26.8527  -7.4674              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1779 T22:   0.2105                                     
REMARK   3      T33:   0.2565 T12:   0.0374                                     
REMARK   3      T13:  -0.0030 T23:   0.0677                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.6198 L22:   1.3015                                     
REMARK   3      L33:   4.1657 L12:   0.2405                                     
REMARK   3      L13:  -0.3185 L23:   0.3374                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0933 S12:   0.0118 S13:   0.0864                       
REMARK   3      S21:   0.0262 S22:  -0.1128 S23:  -0.1199                       
REMARK   3      S31:   0.1851 S32:   0.1257 S33:   0.0196                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 106 THROUGH 149 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -34.9354  17.4788  -4.0227              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2991 T22:   0.2006                                     
REMARK   3      T33:   0.2780 T12:   0.0133                                     
REMARK   3      T13:   0.0369 T23:   0.0236                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.5313 L22:   4.3701                                     
REMARK   3      L33:   7.5640 L12:   0.3143                                     
REMARK   3      L13:   2.4242 L23:  -1.1938                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3098 S12:  -0.3898 S13:  -0.5248                       
REMARK   3      S21:   0.2785 S22:  -0.1206 S23:   0.1083                       
REMARK   3      S31:   0.6376 S32:  -0.2157 S33:  -0.2080                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 150 THROUGH 167 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -21.9084  28.0317  10.5452              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4242 T22:   0.6514                                     
REMARK   3      T33:   0.4425 T12:   0.0337                                     
REMARK   3      T13:  -0.0785 T23:   0.0649                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.1395 L22:   8.8293                                     
REMARK   3      L33:   4.8764 L12:   2.4576                                     
REMARK   3      L13:  -1.5328 L23:  -3.4235                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2368 S12:  -0.7237 S13:  -0.9189                       
REMARK   3      S21:   0.4060 S22:  -0.5368 S23:  -1.0809                       
REMARK   3      S31:   0.4176 S32:   1.1375 S33:   0.3084                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 168 THROUGH 189 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -33.5529  16.8737  13.3493              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.6058 T22:   0.3780                                     
REMARK   3      T33:   0.3862 T12:   0.0051                                     
REMARK   3      T13:   0.0128 T23:   0.1303                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.8697 L22:   2.2394                                     
REMARK   3      L33:   9.2358 L12:   4.9470                                     
REMARK   3      L13:   3.3772 L23:   8.9389                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0415 S12:  -0.6712 S13:   0.0007                       
REMARK   3      S21:   1.3329 S22:  -0.1666 S23:   0.5787                       
REMARK   3      S31:   1.1102 S32:  -0.1157 S33:   0.0557                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 190 THROUGH 207 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -28.2596  10.6727  -0.3425              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4506 T22:   0.2208                                     
REMARK   3      T33:   0.3462 T12:   0.0491                                     
REMARK   3      T13:  -0.0219 T23:   0.1216                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.8558 L22:   3.4944                                     
REMARK   3      L33:   5.7484 L12:  -0.8901                                     
REMARK   3      L13:   0.7316 L23:   0.2289                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1180 S12:  -0.3205 S13:  -0.4973                       
REMARK   3      S21:   0.1365 S22:  -0.0794 S23:  -0.0722                       
REMARK   3      S31:   0.7713 S32:   0.0961 S33:   0.1811                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 208 THROUGH 235 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -23.5865   7.1917   1.9390              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5039 T22:   0.3067                                     
REMARK   3      T33:   0.4091 T12:   0.1429                                     
REMARK   3      T13:  -0.0258 T23:   0.0963                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.2886 L22:   5.0988                                     
REMARK   3      L33:   4.0572 L12:   2.7558                                     
REMARK   3      L13:   0.0675 L23:  -1.2164                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1093 S12:  -0.2578 S13:  -0.5824                       
REMARK   3      S21:   0.2982 S22:  -0.1716 S23:  -0.3279                       
REMARK   3      S31:   0.8604 S32:   0.4279 S33:   0.0908                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 236 THROUGH 253 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -25.0060  13.6686 -12.7454              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4266 T22:   0.2865                                     
REMARK   3      T33:   0.3515 T12:   0.1546                                     
REMARK   3      T13:   0.0140 T23:   0.0439                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.7680 L22:   6.6233                                     
REMARK   3      L33:   7.9118 L12:   5.4409                                     
REMARK   3      L13:   3.9304 L23:   3.5422                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3963 S12:   0.0608 S13:  -0.7155                       
REMARK   3      S21:   0.3452 S22:  -0.1819 S23:  -0.3232                       
REMARK   3      S31:   0.8399 S32:   0.2544 S33:  -0.2205                       
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID -1 THROUGH 40 )                   
REMARK   3    ORIGIN FOR THE GROUP (A): -16.5705  49.0926 -15.1461              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2098 T22:   0.3848                                     
REMARK   3      T33:   0.3488 T12:   0.0223                                     
REMARK   3      T13:   0.0430 T23:   0.0242                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.5668 L22:   5.6556                                     
REMARK   3      L33:   5.8842 L12:   1.0216                                     
REMARK   3      L13:  -0.2891 L23:  -2.2255                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0524 S12:   0.2807 S13:   0.1232                       
REMARK   3      S21:  -0.4097 S22:   0.0508 S23:  -0.3263                       
REMARK   3      S31:  -0.3999 S32:   0.3429 S33:   0.0001                       
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 41 THROUGH 133 )                  
REMARK   3    ORIGIN FOR THE GROUP (A): -23.5974  51.9711  -4.2099              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1885 T22:   0.2199                                     
REMARK   3      T33:   0.2609 T12:  -0.0235                                     
REMARK   3      T13:   0.0168 T23:  -0.0099                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.9948 L22:   1.4892                                     
REMARK   3      L33:   5.9995 L12:  -0.3888                                     
REMARK   3      L13:   0.4514 L23:  -0.3991                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1169 S12:   0.0064 S13:   0.0635                       
REMARK   3      S21:   0.0228 S22:  -0.0619 S23:  -0.0222                       
REMARK   3      S31:  -0.4845 S32:   0.1995 S33:  -0.0668                       
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 134 THROUGH 162 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -31.0325  53.7538   6.2881              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3259 T22:   0.4552                                     
REMARK   3      T33:   0.3278 T12:   0.0070                                     
REMARK   3      T13:  -0.0025 T23:  -0.0298                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.8704 L22:   7.1099                                     
REMARK   3      L33:   4.2055 L12:   2.3017                                     
REMARK   3      L13:   0.3136 L23:  -0.0746                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2703 S12:  -0.5315 S13:   0.0921                       
REMARK   3      S21:   0.3118 S22:  -0.2379 S23:   0.5969                       
REMARK   3      S31:  -0.2469 S32:  -0.5061 S33:  -0.0440                       
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 163 THROUGH 189 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -26.3634  53.7205  16.4740              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2977 T22:   0.4196                                     
REMARK   3      T33:   0.2942 T12:  -0.0190                                     
REMARK   3      T13:   0.0177 T23:  -0.0469                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.4711 L22:   7.8280                                     
REMARK   3      L33:   7.5755 L12:   3.0043                                     
REMARK   3      L13:   0.8532 L23:   2.8551                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3668 S12:  -0.4076 S13:   0.0611                       
REMARK   3      S21:   0.6212 S22:  -0.3593 S23:   0.1093                       
REMARK   3      S31:  -0.2887 S32:  -0.0313 S33:  -0.0235                       
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 190 THROUGH 220 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -31.1345  66.0101   6.9544              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.7118 T22:   0.3088                                     
REMARK   3      T33:   0.4209 T12:   0.0389                                     
REMARK   3      T13:   0.0777 T23:  -0.0290                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.7287 L22:   4.7764                                     
REMARK   3      L33:   8.4012 L12:   0.2336                                     
REMARK   3      L13:   2.0777 L23:   1.3139                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0015 S12:  -0.4704 S13:   0.6886                       
REMARK   3      S21:   0.3390 S22:  -0.0414 S23:   0.0121                       
REMARK   3      S31:  -1.6053 S32:  -0.3158 S33:   0.0892                       
REMARK   3   TLS GROUP : 15                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 221 THROUGH 235 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -33.8268  67.7760   1.9886              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.7717 T22:   0.4726                                     
REMARK   3      T33:   0.5407 T12:   0.1157                                     
REMARK   3      T13:   0.1048 T23:  -0.1141                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.2018 L22:   9.6861                                     
REMARK   3      L33:   8.1568 L12:   3.3283                                     
REMARK   3      L13:   5.0989 L23:   2.5477                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3107 S12:  -0.2502 S13:   0.8804                       
REMARK   3      S21:  -0.3277 S22:  -0.1134 S23:   0.4267                       
REMARK   3      S31:  -1.8415 S32:  -0.4500 S33:   0.5907                       
REMARK   3   TLS GROUP : 16                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 236 THROUGH 253 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -30.7672  63.6993  -9.0471              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5569 T22:   0.3128                                     
REMARK   3      T33:   0.3498 T12:   0.0543                                     
REMARK   3      T13:  -0.0268 T23:   0.0040                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.9666 L22:   8.8973                                     
REMARK   3      L33:   6.0211 L12:   0.4610                                     
REMARK   3      L13:  -2.8275 L23:  -2.4806                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.4521 S12:   0.0553 S13:   0.9403                       
REMARK   3      S21:   0.0558 S22:  -0.2888 S23:  -0.1024                       
REMARK   3      S31:  -1.2499 S32:  -0.0484 S33:  -0.2055                       
REMARK   3   TLS GROUP : 17                                                     
REMARK   3    SELECTION: CHAIN 'C' AND (RESID -1 THROUGH 40 )                   
REMARK   3    ORIGIN FOR THE GROUP (A): -13.2688  43.4990 -17.2886              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2131 T22:   0.4446                                     
REMARK   3      T33:   0.3159 T12:   0.0422                                     
REMARK   3      T13:   0.0051 T23:   0.0024                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.6251 L22:   2.4185                                     
REMARK   3      L33:   4.3771 L12:   0.5021                                     
REMARK   3      L13:  -1.1678 L23:  -0.0194                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0602 S12:  -0.0726 S13:  -0.1237                       
REMARK   3      S21:   0.2333 S22:   0.0936 S23:  -0.1442                       
REMARK   3      S31:   0.0069 S32:   0.8072 S33:  -0.1634                       
REMARK   3   TLS GROUP : 18                                                     
REMARK   3    SELECTION: CHAIN 'C' AND (RESID 41 THROUGH 121 )                  
REMARK   3    ORIGIN FOR THE GROUP (A): -13.2271  37.1757 -27.6587              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1911 T22:   0.5625                                     
REMARK   3      T33:   0.3171 T12:   0.0745                                     
REMARK   3      T13:   0.0387 T23:   0.0415                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.0329 L22:   2.0758                                     
REMARK   3      L33:   1.9014 L12:   0.4219                                     
REMARK   3      L13:  -0.4953 L23:   0.3204                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0279 S12:   0.2227 S13:   0.0484                       
REMARK   3      S21:  -0.0462 S22:   0.0635 S23:  -0.0421                       
REMARK   3      S31:   0.0034 S32:   0.4757 S33:  -0.0444                       
REMARK   3   TLS GROUP : 19                                                     
REMARK   3    SELECTION: CHAIN 'C' AND (RESID 122 THROUGH 149 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  -6.5707  33.0465 -36.5634              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2604 T22:   0.7559                                     
REMARK   3      T33:   0.3305 T12:   0.1545                                     
REMARK   3      T13:   0.0441 T23:  -0.0006                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.7037 L22:   4.0277                                     
REMARK   3      L33:   2.8749 L12:   1.4794                                     
REMARK   3      L13:   0.4187 L23:  -0.2602                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0370 S12:   0.5852 S13:  -0.0112                       
REMARK   3      S21:  -0.2774 S22:   0.0511 S23:  -0.0804                       
REMARK   3      S31:  -0.1166 S32:   0.2952 S33:  -0.1125                       
REMARK   3   TLS GROUP : 20                                                     
REMARK   3    SELECTION: CHAIN 'C' AND (RESID 150 THROUGH 189 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -14.0266  32.8088 -48.1532              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4867 T22:   0.8375                                     
REMARK   3      T33:   0.3943 T12:   0.0986                                     
REMARK   3      T13:  -0.0011 T23:  -0.0179                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.5618 L22:   1.1833                                     
REMARK   3      L33:   2.9988 L12:  -0.0869                                     
REMARK   3      L13:  -2.0925 L23:  -0.1257                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1368 S12:   1.3994 S13:   0.0891                       
REMARK   3      S21:  -0.3776 S22:   0.1267 S23:   0.1983                       
REMARK   3      S31:   0.2320 S32:   0.1665 S33:   0.0474                       
REMARK   3   TLS GROUP : 21                                                     
REMARK   3    SELECTION: CHAIN 'C' AND (RESID 190 THROUGH 253 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  -4.6329  23.0059 -34.1972              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3122 T22:   0.6499                                     
REMARK   3      T33:   0.3761 T12:   0.2103                                     
REMARK   3      T13:   0.0269 T23:  -0.0046                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.6169 L22:   1.8150                                     
REMARK   3      L33:   4.0054 L12:   0.5680                                     
REMARK   3      L13:  -2.2030 L23:   0.4197                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0766 S12:   0.2269 S13:  -0.1657                       
REMARK   3      S21:  -0.1055 S22:   0.0784 S23:  -0.2467                       
REMARK   3      S31:   0.3425 S32:   0.5915 S33:   0.0316                       
REMARK   3   TLS GROUP : 22                                                     
REMARK   3    SELECTION: CHAIN 'D' AND (RESID -1 THROUGH 24 )                   
REMARK   3    ORIGIN FOR THE GROUP (A): -35.2249  36.2987 -24.7770              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2643 T22:   0.3375                                     
REMARK   3      T33:   0.3180 T12:   0.1077                                     
REMARK   3      T13:   0.0107 T23:   0.0871                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.2059 L22:   1.2685                                     
REMARK   3      L33:   2.1643 L12:   1.4891                                     
REMARK   3      L13:   0.7776 L23:  -0.3974                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1952 S12:  -0.0076 S13:   0.0157                       
REMARK   3      S21:  -0.1224 S22:  -0.0134 S23:  -0.2720                       
REMARK   3      S31:  -0.2226 S32:   0.3118 S33:  -0.1550                       
REMARK   3   TLS GROUP : 23                                                     
REMARK   3    SELECTION: CHAIN 'D' AND (RESID 25 THROUGH 53 )                   
REMARK   3    ORIGIN FOR THE GROUP (A): -45.1211  39.2871 -19.2195              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2120 T22:   0.3835                                     
REMARK   3      T33:   0.2713 T12:   0.0847                                     
REMARK   3      T13:  -0.0283 T23:  -0.0065                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1389 L22:   5.6519                                     
REMARK   3      L33:   6.3186 L12:   0.9832                                     
REMARK   3      L13:  -1.0825 L23:  -5.0712                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0037 S12:  -0.0296 S13:   0.0492                       
REMARK   3      S21:   0.1010 S22:   0.1204 S23:   0.2297                       
REMARK   3      S31:  -0.0260 S32:  -0.3241 S33:  -0.1287                       
REMARK   3   TLS GROUP : 24                                                     
REMARK   3    SELECTION: CHAIN 'D' AND (RESID 54 THROUGH 74 )                   
REMARK   3    ORIGIN FOR THE GROUP (A): -40.7015  48.9016 -19.1304              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3280 T22:   0.4504                                     
REMARK   3      T33:   0.3478 T12:   0.1391                                     
REMARK   3      T13:  -0.0450 T23:   0.0710                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.1252 L22:   3.6049                                     
REMARK   3      L33:   2.3644 L12:   1.6661                                     
REMARK   3      L13:   0.9734 L23:   0.9750                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0477 S12:   0.0568 S13:   0.2094                       
REMARK   3      S21:   0.0897 S22:  -0.1080 S23:   0.1375                       
REMARK   3      S31:  -0.3907 S32:  -0.3812 S33:   0.1394                       
REMARK   3   TLS GROUP : 25                                                     
REMARK   3    SELECTION: CHAIN 'D' AND (RESID 75 THROUGH 133 )                  
REMARK   3    ORIGIN FOR THE GROUP (A): -42.0235  40.7335 -34.3833              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1998 T22:   0.4374                                     
REMARK   3      T33:   0.3235 T12:   0.1004                                     
REMARK   3      T13:  -0.0329 T23:   0.0464                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.5132 L22:   2.6989                                     
REMARK   3      L33:   3.2607 L12:  -0.4288                                     
REMARK   3      L13:   0.8345 L23:  -0.8897                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0211 S12:   0.2926 S13:   0.0144                       
REMARK   3      S21:  -0.1639 S22:  -0.0427 S23:   0.0048                       
REMARK   3      S31:  -0.1398 S32:  -0.2307 S33:   0.0206                       
REMARK   3   TLS GROUP : 26                                                     
REMARK   3    SELECTION: CHAIN 'D' AND (RESID 134 THROUGH 149 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -47.8294  49.1397 -36.2281              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2931 T22:   0.3718                                     
REMARK   3      T33:   0.3358 T12:   0.1716                                     
REMARK   3      T13:  -0.0723 T23:   0.1042                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   8.3621 L22:   5.4178                                     
REMARK   3      L33:   2.5150 L12:   2.5177                                     
REMARK   3      L13:  -1.5453 L23:   2.8357                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0382 S12:   0.0385 S13:   0.0693                       
REMARK   3      S21:  -0.4204 S22:  -0.0854 S23:  -0.0589                       
REMARK   3      S31:  -0.2123 S32:  -0.3141 S33:   0.0420                       
REMARK   3   TLS GROUP : 27                                                     
REMARK   3    SELECTION: CHAIN 'D' AND (RESID 150 THROUGH 167 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -29.5209  52.3641 -44.9948              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5462 T22:   0.7332                                     
REMARK   3      T33:   0.4874 T12:   0.0182                                     
REMARK   3      T13:   0.0206 T23:   0.1228                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.1830 L22:   7.3548                                     
REMARK   3      L33:   6.2572 L12:   1.6674                                     
REMARK   3      L13:   6.1867 L23:   2.6335                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.5574 S12:   0.8652 S13:   0.7109                       
REMARK   3      S21:  -0.6102 S22:   0.4691 S23:   0.1834                       
REMARK   3      S31:  -1.0406 S32:   0.5605 S33:   0.0613                       
REMARK   3   TLS GROUP : 28                                                     
REMARK   3    SELECTION: CHAIN 'D' AND (RESID 168 THROUGH 189 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -44.3427  48.8958 -50.6608              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5125 T22:   0.6875                                     
REMARK   3      T33:   0.3835 T12:   0.2004                                     
REMARK   3      T13:  -0.0784 T23:   0.0371                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.1294 L22:   6.5107                                     
REMARK   3      L33:   7.0743 L12:   2.0504                                     
REMARK   3      L13:  -2.5244 L23:  -1.3789                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0385 S12:   1.1630 S13:  -0.0921                       
REMARK   3      S21:  -0.5404 S22:  -0.2093 S23:  -0.4082                       
REMARK   3      S31:  -0.0229 S32:   0.5846 S33:   0.2982                       
REMARK   3   TLS GROUP : 29                                                     
REMARK   3    SELECTION: CHAIN 'D' AND (RESID 190 THROUGH 207 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -49.2262  55.2674 -36.9205              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3871 T22:   0.4454                                     
REMARK   3      T33:   0.3513 T12:   0.1804                                     
REMARK   3      T13:  -0.0845 T23:   0.1129                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.2889 L22:   4.8327                                     
REMARK   3      L33:   3.4988 L12:   1.2132                                     
REMARK   3      L13:   0.1706 L23:   0.2156                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0180 S12:   0.0698 S13:   0.0113                       
REMARK   3      S21:  -0.2588 S22:  -0.0694 S23:   0.1614                       
REMARK   3      S31:  -0.4186 S32:  -0.3241 S33:   0.0712                       
REMARK   3   TLS GROUP : 30                                                     
REMARK   3    SELECTION: CHAIN 'D' AND (RESID 208 THROUGH 221 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -50.1630  61.3427 -43.2590              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.6390 T22:   0.6063                                     
REMARK   3      T33:   0.4727 T12:   0.3033                                     
REMARK   3      T13:   0.0002 T23:   0.1180                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.0661 L22:   8.9437                                     
REMARK   3      L33:   6.5311 L12:   9.4348                                     
REMARK   3      L13:   5.7206 L23:   6.0243                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2565 S12:   0.4904 S13:   0.3248                       
REMARK   3      S21:  -0.3901 S22:   0.1585 S23:   0.2259                       
REMARK   3      S31:  -0.8490 S32:  -0.3312 S33:   0.1744                       
REMARK   3   TLS GROUP : 31                                                     
REMARK   3    SELECTION: CHAIN 'D' AND (RESID 222 THROUGH 235 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -48.6042  61.2940 -33.3747              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5622 T22:   0.5956                                     
REMARK   3      T33:   0.4489 T12:   0.2947                                     
REMARK   3      T13:  -0.0438 T23:   0.0492                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.3126 L22:   0.2422                                     
REMARK   3      L33:   5.5325 L12:  -0.5783                                     
REMARK   3      L13:   5.6423 L23:  -0.5470                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3160 S12:  -0.0624 S13:   0.4134                       
REMARK   3      S21:  -0.0105 S22:   0.0312 S23:   0.2607                       
REMARK   3      S31:  -1.4171 S32:  -0.5050 S33:   0.4189                       
REMARK   3   TLS GROUP : 32                                                     
REMARK   3    SELECTION: CHAIN 'D' AND (RESID 236 THROUGH 253 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -47.0321  55.3539 -23.9113              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4120 T22:   0.4528                                     
REMARK   3      T33:   0.3504 T12:   0.2185                                     
REMARK   3      T13:  -0.0524 T23:   0.0703                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.0048 L22:   5.9004                                     
REMARK   3      L33:   4.9061 L12:   1.1070                                     
REMARK   3      L13:  -0.6554 L23:  -0.4526                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0978 S12:   0.3588 S13:   0.6638                       
REMARK   3      S21:   0.1418 S22:   0.2598 S23:   0.7757                       
REMARK   3      S31:  -0.7407 S32:  -0.9426 S33:  -0.1845                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : 1                                           
REMARK   3   NCS GROUP : 1                                                      
REMARK   3    NCS OPERATOR : 1                                                  
REMARK   3     REFERENCE SELECTION: (CHAIN A AND (RESID -1 THROUGH 55 OR        
REMARK   3                          RESID 57 THROUGH 253 OR RESID 301))         
REMARK   3     SELECTION          : (CHAIN B AND (RESID -1 THROUGH 55 OR        
REMARK   3                          RESID 57 THROUGH 253 OR RESID 301))         
REMARK   3     ATOM PAIRS NUMBER  : 4885                                        
REMARK   3     RMSD               : NULL                                        
REMARK   3    NCS OPERATOR : 2                                                  
REMARK   3     REFERENCE SELECTION: (CHAIN A AND (RESID -1 THROUGH 55 OR        
REMARK   3                          RESID 57 THROUGH 253 OR RESID 301))         
REMARK   3     SELECTION          : (CHAIN C AND (RESID -1 THROUGH 55 OR        
REMARK   3                          RESID 57 THROUGH 253 OR RESID 301))         
REMARK   3     ATOM PAIRS NUMBER  : 4885                                        
REMARK   3     RMSD               : NULL                                        
REMARK   3    NCS OPERATOR : 3                                                  
REMARK   3     REFERENCE SELECTION: (CHAIN A AND (RESID -1 THROUGH 55 OR        
REMARK   3                          RESID 57 THROUGH 253 OR RESID 301))         
REMARK   3     SELECTION          : (CHAIN D AND (RESID -1 THROUGH 55 OR        
REMARK   3                          RESID 57 THROUGH 253 OR RESID 301))         
REMARK   3     ATOM PAIRS NUMBER  : 4885                                        
REMARK   3     RMSD               : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 6VHD COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 14-JAN-20.                  
REMARK 100 THE DEPOSITION ID IS D_1000246407.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 31-JUL-19                          
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               : AUSTRALIAN SYNCHROTRON             
REMARK 200  BEAMLINE                       : MX2                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.954                              
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS EIGER X 16M                
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS 0.7.4                      
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 73040                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.980                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 49.280                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 27.10                              
REMARK 200  R MERGE                    (I) : 0.15100                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 16.7000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.98                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.02                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 24.90                              
REMARK 200  R MERGE FOR SHELL          (I) : 2.67600                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER 2.8.3                                          
REMARK 200 STARTING MODEL: 6VH9                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 42.48                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.14                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2 UL ~7.5 MG/ML FPHF+KT129 (0.12MM     
REMARK 280  KT129, 12% DMSO, 18 MM HEPES PH 7.5, 8 MM NACL) WERE MIXED WITH     
REMARK 280  0.2 UL OF RESERVOIR SOLUTION. SITTING DROP RESERVOIR CONTAINED      
REMARK 280  50 UL OF 0.2 M SODIUM CITRATE, 0.1 M BIS-TRIS PROPANE PH 6.5, 20%   
REMARK 280  W/V PEG 3350. CRYSTALS WERE SOAKED FOR ~20 SECONDS IN 75%           
REMARK 280  RESERVOIR SOLUTION AND 25% GLYCEROL PRIOR TO FREEZING IN LIQUID     
REMARK 280  NITROGEN, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289.15K        
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 61 2 2                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+1/3                                            
REMARK 290       3555   -X+Y,-X,Z+2/3                                           
REMARK 290       4555   -X,-Y,Z+1/2                                             
REMARK 290       5555   Y,-X+Y,Z+5/6                                            
REMARK 290       6555   X-Y,X,Z+1/6                                             
REMARK 290       7555   Y,X,-Z+1/3                                              
REMARK 290       8555   X-Y,-Y,-Z                                               
REMARK 290       9555   -X,-X+Y,-Z+2/3                                          
REMARK 290      10555   -Y,-X,-Z+5/6                                            
REMARK 290      11555   -X+Y,Y,-Z+1/2                                           
REMARK 290      12555   X,X-Y,-Z+1/6                                            
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 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000      151.73233            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000      303.46467            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000      227.59850            
REMARK 290   SMTRY1   5  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   5 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000      379.33083            
REMARK 290   SMTRY1   6  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       75.86617            
REMARK 290   SMTRY1   7 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   7  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000      151.73233            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   9 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   9 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   9  0.000000  0.000000 -1.000000      303.46467            
REMARK 290   SMTRY1  10  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  10 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3  10  0.000000  0.000000 -1.000000      379.33083            
REMARK 290   SMTRY1  11 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  11  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3  11  0.000000  0.000000 -1.000000      227.59850            
REMARK 290   SMTRY1  12  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  12  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3  12  0.000000  0.000000 -1.000000       75.86617            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC                        
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC                 
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 11190 ANGSTROM**2                         
REMARK 350 SURFACE AREA OF THE COMPLEX: 33700 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -31.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D                            
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 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   OG   SER C   121     O1   6WG C   301              1.83            
REMARK 500   OG   SER B   121     O1   6WG B   301              1.99            
REMARK 500   OG   SER D   121     O1   6WG D   301              2.03            
REMARK 500   OG   SER A   121     O1   6WG A   301              2.05            
REMARK 500   O    HOH D   445     O    HOH D   457              2.09            
REMARK 500   O    HOH A   412     O    HOH A   472              2.15            
REMARK 500   O    THR A    59     O    HOH A   401              2.18            
REMARK 500   O    MET A    56     O    HOH A   401              2.19            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    ASP B 179   C     PRO B 180   N       0.156                       
REMARK 500    LYS C 111   CE    LYS C 111   NZ      0.159                       
REMARK 500    ILE D 194   C     PRO D 195   N       0.154                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    LYS A  37   CD  -  CE  -  NZ  ANGL. DEV. =  13.9 DEGREES          
REMARK 500    PRO B 180   C   -  N   -  CA  ANGL. DEV. =  10.3 DEGREES          
REMARK 500    LYS B 196   CB  -  CG  -  CD  ANGL. DEV. =  16.6 DEGREES          
REMARK 500    LYS C  69   CD  -  CE  -  NZ  ANGL. DEV. = -16.3 DEGREES          
REMARK 500    LYS C 174   CG  -  CD  -  CE  ANGL. DEV. = -24.4 DEGREES          
REMARK 500    LYS C 174   CD  -  CE  -  NZ  ANGL. DEV. =  30.6 DEGREES          
REMARK 500    GLU D  67   CA  -  CB  -  CG  ANGL. DEV. =  19.0 DEGREES          
REMARK 500    GLU D  67   OE1 -  CD  -  OE2 ANGL. DEV. = -11.4 DEGREES          
REMARK 500    GLU D  67   CG  -  CD  -  OE1 ANGL. DEV. =  16.2 DEGREES          
REMARK 500    LYS D 111   CB  -  CG  -  CD  ANGL. DEV. =  21.9 DEGREES          
REMARK 500    LYS D 111   CD  -  CE  -  NZ  ANGL. DEV. =  35.2 DEGREES          
REMARK 500    PRO D 195   C   -  N   -  CA  ANGL. DEV. =  11.0 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    SER A  49       -9.36     82.02                                   
REMARK 500    ASP A  78     -135.89     65.23                                   
REMARK 500    SER A 121     -117.57     57.01                                   
REMARK 500    GLU A 157       34.93    -98.18                                   
REMARK 500    ASP A 229     -157.11   -120.31                                   
REMARK 500    ASP A 233     -167.94   -117.11                                   
REMARK 500    SER B  49      -10.78     83.11                                   
REMARK 500    ASP B  78     -135.45     65.03                                   
REMARK 500    SER B 121     -117.46     55.51                                   
REMARK 500    GLU B 157       77.09   -100.99                                   
REMARK 500    ASP B 229     -155.84   -120.98                                   
REMARK 500    ASP B 233     -167.82   -118.23                                   
REMARK 500    SER C  49      -10.20     83.07                                   
REMARK 500    ASP C  78     -134.55     65.39                                   
REMARK 500    SER C 121     -116.88     56.27                                   
REMARK 500    GLU C 157       72.36   -105.49                                   
REMARK 500    ASP C 229     -154.50   -119.56                                   
REMARK 500    ASP C 233     -164.34   -118.86                                   
REMARK 500    SER D  49      -11.36     83.58                                   
REMARK 500    ASP D  78     -136.41     64.93                                   
REMARK 500    SER D 121     -116.59     55.38                                   
REMARK 500    GLU D 157       73.64   -102.73                                   
REMARK 500    ASP D 229     -157.45   -121.02                                   
REMARK 500    ASP D 233     -163.86   -117.33                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY                                       
REMARK 500                                                                      
REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY                       
REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER                 
REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME;                     
REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;                            
REMARK 500 I=INSERTION CODE).                                                   
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        ANGLE                                           
REMARK 500    GLN C 241        -10.31                                           
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 6WG A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for Di-peptide 6WG B 301 and SER B    
REMARK 800  121                                                                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for Di-peptide 6WG C 301 and SER C    
REMARK 800  121                                                                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for Di-peptide 6WG D 301 and SER D    
REMARK 800  121                                                                 
DBREF1 6VHD A    2   253  UNP                  A0A0D6GS23_STAAU                 
DBREF2 6VHD A     A0A0D6GS23                          2         253             
DBREF1 6VHD B    2   253  UNP                  A0A0D6GS23_STAAU                 
DBREF2 6VHD B     A0A0D6GS23                          2         253             
DBREF1 6VHD C    2   253  UNP                  A0A0D6GS23_STAAU                 
DBREF2 6VHD C     A0A0D6GS23                          2         253             
DBREF1 6VHD D    2   253  UNP                  A0A0D6GS23_STAAU                 
DBREF2 6VHD D     A0A0D6GS23                          2         253             
SEQADV 6VHD GLY A   -1  UNP  A0A0D6GS2           EXPRESSION TAG                 
SEQADV 6VHD PRO A    0  UNP  A0A0D6GS2           EXPRESSION TAG                 
SEQADV 6VHD GLY A    1  UNP  A0A0D6GS2           EXPRESSION TAG                 
SEQADV 6VHD GLY B   -1  UNP  A0A0D6GS2           EXPRESSION TAG                 
SEQADV 6VHD PRO B    0  UNP  A0A0D6GS2           EXPRESSION TAG                 
SEQADV 6VHD GLY B    1  UNP  A0A0D6GS2           EXPRESSION TAG                 
SEQADV 6VHD GLY C   -1  UNP  A0A0D6GS2           EXPRESSION TAG                 
SEQADV 6VHD PRO C    0  UNP  A0A0D6GS2           EXPRESSION TAG                 
SEQADV 6VHD GLY C    1  UNP  A0A0D6GS2           EXPRESSION TAG                 
SEQADV 6VHD GLY D   -1  UNP  A0A0D6GS2           EXPRESSION TAG                 
SEQADV 6VHD PRO D    0  UNP  A0A0D6GS2           EXPRESSION TAG                 
SEQADV 6VHD GLY D    1  UNP  A0A0D6GS2           EXPRESSION TAG                 
SEQRES   1 A  255  GLY PRO GLY ALA TYR ILE SER LEU ASN TYR HIS SER PRO          
SEQRES   2 A  255  THR ILE GLY MET HIS GLN ASN LEU THR VAL ILE LEU PRO          
SEQRES   3 A  255  GLU ASP GLN SER PHE PHE ASN SER ASP THR THR VAL LYS          
SEQRES   4 A  255  PRO LEU LYS THR LEU MET LEU LEU HIS GLY LEU SER SER          
SEQRES   5 A  255  ASP GLU THR THR TYR MET ARG TYR THR SER ILE GLU ARG          
SEQRES   6 A  255  TYR ALA ASN GLU HIS LYS LEU ALA VAL ILE MET PRO ASN          
SEQRES   7 A  255  VAL ASP HIS SER ALA TYR ALA ASN MET ALA TYR GLY HIS          
SEQRES   8 A  255  SER TYR TYR ASP TYR ILE LEU GLU VAL TYR ASP TYR VAL          
SEQRES   9 A  255  HIS GLN ILE PHE PRO LEU SER LYS LYS ARG ASP ASP ASN          
SEQRES  10 A  255  PHE ILE ALA GLY HIS SER MET GLY GLY TYR GLY THR ILE          
SEQRES  11 A  255  LYS PHE ALA LEU THR GLN GLY ASP LYS PHE ALA LYS ALA          
SEQRES  12 A  255  VAL PRO LEU SER ALA VAL PHE GLU ALA GLN ASN LEU MET          
SEQRES  13 A  255  ASP LEU GLU TRP ASN ASP PHE SER LYS GLU ALA ILE ILE          
SEQRES  14 A  255  GLY ASN LEU SER SER VAL LYS GLY THR GLU HIS ASP PRO          
SEQRES  15 A  255  TYR TYR LEU LEU ASP LYS ALA VAL ALA GLU ASP LYS GLN          
SEQRES  16 A  255  ILE PRO LYS LEU LEU ILE MET CYS GLY LYS GLN ASP PHE          
SEQRES  17 A  255  LEU TYR GLN ASP ASN LEU ASP PHE ILE ASP TYR LEU SER          
SEQRES  18 A  255  ARG ILE ASN VAL PRO TYR GLN PHE GLU ASP GLY PRO GLY          
SEQRES  19 A  255  ASP HIS ASP TYR ALA TYR TRP ASP GLN ALA ILE LYS ARG          
SEQRES  20 A  255  ALA ILE THR TRP MET VAL ASN ASP                              
SEQRES   1 B  255  GLY PRO GLY ALA TYR ILE SER LEU ASN TYR HIS SER PRO          
SEQRES   2 B  255  THR ILE GLY MET HIS GLN ASN LEU THR VAL ILE LEU PRO          
SEQRES   3 B  255  GLU ASP GLN SER PHE PHE ASN SER ASP THR THR VAL LYS          
SEQRES   4 B  255  PRO LEU LYS THR LEU MET LEU LEU HIS GLY LEU SER SER          
SEQRES   5 B  255  ASP GLU THR THR TYR MET ARG TYR THR SER ILE GLU ARG          
SEQRES   6 B  255  TYR ALA ASN GLU HIS LYS LEU ALA VAL ILE MET PRO ASN          
SEQRES   7 B  255  VAL ASP HIS SER ALA TYR ALA ASN MET ALA TYR GLY HIS          
SEQRES   8 B  255  SER TYR TYR ASP TYR ILE LEU GLU VAL TYR ASP TYR VAL          
SEQRES   9 B  255  HIS GLN ILE PHE PRO LEU SER LYS LYS ARG ASP ASP ASN          
SEQRES  10 B  255  PHE ILE ALA GLY HIS SER MET GLY GLY TYR GLY THR ILE          
SEQRES  11 B  255  LYS PHE ALA LEU THR GLN GLY ASP LYS PHE ALA LYS ALA          
SEQRES  12 B  255  VAL PRO LEU SER ALA VAL PHE GLU ALA GLN ASN LEU MET          
SEQRES  13 B  255  ASP LEU GLU TRP ASN ASP PHE SER LYS GLU ALA ILE ILE          
SEQRES  14 B  255  GLY ASN LEU SER SER VAL LYS GLY THR GLU HIS ASP PRO          
SEQRES  15 B  255  TYR TYR LEU LEU ASP LYS ALA VAL ALA GLU ASP LYS GLN          
SEQRES  16 B  255  ILE PRO LYS LEU LEU ILE MET CYS GLY LYS GLN ASP PHE          
SEQRES  17 B  255  LEU TYR GLN ASP ASN LEU ASP PHE ILE ASP TYR LEU SER          
SEQRES  18 B  255  ARG ILE ASN VAL PRO TYR GLN PHE GLU ASP GLY PRO GLY          
SEQRES  19 B  255  ASP HIS ASP TYR ALA TYR TRP ASP GLN ALA ILE LYS ARG          
SEQRES  20 B  255  ALA ILE THR TRP MET VAL ASN ASP                              
SEQRES   1 C  255  GLY PRO GLY ALA TYR ILE SER LEU ASN TYR HIS SER PRO          
SEQRES   2 C  255  THR ILE GLY MET HIS GLN ASN LEU THR VAL ILE LEU PRO          
SEQRES   3 C  255  GLU ASP GLN SER PHE PHE ASN SER ASP THR THR VAL LYS          
SEQRES   4 C  255  PRO LEU LYS THR LEU MET LEU LEU HIS GLY LEU SER SER          
SEQRES   5 C  255  ASP GLU THR THR TYR MET ARG TYR THR SER ILE GLU ARG          
SEQRES   6 C  255  TYR ALA ASN GLU HIS LYS LEU ALA VAL ILE MET PRO ASN          
SEQRES   7 C  255  VAL ASP HIS SER ALA TYR ALA ASN MET ALA TYR GLY HIS          
SEQRES   8 C  255  SER TYR TYR ASP TYR ILE LEU GLU VAL TYR ASP TYR VAL          
SEQRES   9 C  255  HIS GLN ILE PHE PRO LEU SER LYS LYS ARG ASP ASP ASN          
SEQRES  10 C  255  PHE ILE ALA GLY HIS SER MET GLY GLY TYR GLY THR ILE          
SEQRES  11 C  255  LYS PHE ALA LEU THR GLN GLY ASP LYS PHE ALA LYS ALA          
SEQRES  12 C  255  VAL PRO LEU SER ALA VAL PHE GLU ALA GLN ASN LEU MET          
SEQRES  13 C  255  ASP LEU GLU TRP ASN ASP PHE SER LYS GLU ALA ILE ILE          
SEQRES  14 C  255  GLY ASN LEU SER SER VAL LYS GLY THR GLU HIS ASP PRO          
SEQRES  15 C  255  TYR TYR LEU LEU ASP LYS ALA VAL ALA GLU ASP LYS GLN          
SEQRES  16 C  255  ILE PRO LYS LEU LEU ILE MET CYS GLY LYS GLN ASP PHE          
SEQRES  17 C  255  LEU TYR GLN ASP ASN LEU ASP PHE ILE ASP TYR LEU SER          
SEQRES  18 C  255  ARG ILE ASN VAL PRO TYR GLN PHE GLU ASP GLY PRO GLY          
SEQRES  19 C  255  ASP HIS ASP TYR ALA TYR TRP ASP GLN ALA ILE LYS ARG          
SEQRES  20 C  255  ALA ILE THR TRP MET VAL ASN ASP                              
SEQRES   1 D  255  GLY PRO GLY ALA TYR ILE SER LEU ASN TYR HIS SER PRO          
SEQRES   2 D  255  THR ILE GLY MET HIS GLN ASN LEU THR VAL ILE LEU PRO          
SEQRES   3 D  255  GLU ASP GLN SER PHE PHE ASN SER ASP THR THR VAL LYS          
SEQRES   4 D  255  PRO LEU LYS THR LEU MET LEU LEU HIS GLY LEU SER SER          
SEQRES   5 D  255  ASP GLU THR THR TYR MET ARG TYR THR SER ILE GLU ARG          
SEQRES   6 D  255  TYR ALA ASN GLU HIS LYS LEU ALA VAL ILE MET PRO ASN          
SEQRES   7 D  255  VAL ASP HIS SER ALA TYR ALA ASN MET ALA TYR GLY HIS          
SEQRES   8 D  255  SER TYR TYR ASP TYR ILE LEU GLU VAL TYR ASP TYR VAL          
SEQRES   9 D  255  HIS GLN ILE PHE PRO LEU SER LYS LYS ARG ASP ASP ASN          
SEQRES  10 D  255  PHE ILE ALA GLY HIS SER MET GLY GLY TYR GLY THR ILE          
SEQRES  11 D  255  LYS PHE ALA LEU THR GLN GLY ASP LYS PHE ALA LYS ALA          
SEQRES  12 D  255  VAL PRO LEU SER ALA VAL PHE GLU ALA GLN ASN LEU MET          
SEQRES  13 D  255  ASP LEU GLU TRP ASN ASP PHE SER LYS GLU ALA ILE ILE          
SEQRES  14 D  255  GLY ASN LEU SER SER VAL LYS GLY THR GLU HIS ASP PRO          
SEQRES  15 D  255  TYR TYR LEU LEU ASP LYS ALA VAL ALA GLU ASP LYS GLN          
SEQRES  16 D  255  ILE PRO LYS LEU LEU ILE MET CYS GLY LYS GLN ASP PHE          
SEQRES  17 D  255  LEU TYR GLN ASP ASN LEU ASP PHE ILE ASP TYR LEU SER          
SEQRES  18 D  255  ARG ILE ASN VAL PRO TYR GLN PHE GLU ASP GLY PRO GLY          
SEQRES  19 D  255  ASP HIS ASP TYR ALA TYR TRP ASP GLN ALA ILE LYS ARG          
SEQRES  20 D  255  ALA ILE THR TRP MET VAL ASN ASP                              
HET    6WG  A 301      14                                                       
HET    6WG  B 301      14                                                       
HET    6WG  C 301      14                                                       
HET    6WG  D 301      14                                                       
HETNAM     6WG (2~{R})-2-PHENYLPIPERIDINE-1-CARBALDEHYDE                        
FORMUL   5  6WG    4(C12 H15 N O)                                               
FORMUL   9  HOH   *258(H2 O)                                                    
HELIX    1 AA1 ASP A   26  ASN A   31  5                                   6    
HELIX    2 AA2 THR A   53  THR A   59  1                                   7    
HELIX    3 AA3 SER A   60  HIS A   68  1                                   9    
HELIX    4 AA4 SER A   90  PHE A  106  1                                  17    
HELIX    5 AA5 LYS A  111  ASP A  113  5                                   3    
HELIX    6 AA6 SER A  121  GLN A  134  1                                  14    
HELIX    7 AA7 GLU A  149  LEU A  156  1                                   8    
HELIX    8 AA8 SER A  162  GLY A  168  1                                   7    
HELIX    9 AA9 ASP A  179  GLU A  190  1                                  12    
HELIX   10 AB1 LEU A  207  ILE A  221  1                                  15    
HELIX   11 AB2 ASP A  235  ASN A  252  1                                  18    
HELIX   12 AB3 ASP B   26  ASN B   31  5                                   6    
HELIX   13 AB4 THR B   53  THR B   59  1                                   7    
HELIX   14 AB5 SER B   60  HIS B   68  1                                   9    
HELIX   15 AB6 SER B   90  PHE B  106  1                                  17    
HELIX   16 AB7 LYS B  111  ASP B  113  5                                   3    
HELIX   17 AB8 SER B  121  GLN B  134  1                                  14    
HELIX   18 AB9 GLU B  149  ASP B  155  1                                   7    
HELIX   19 AC1 SER B  162  GLY B  168  1                                   7    
HELIX   20 AC2 ASP B  179  GLU B  190  1                                  12    
HELIX   21 AC3 LEU B  207  ILE B  221  1                                  15    
HELIX   22 AC4 ASP B  235  ASN B  252  1                                  18    
HELIX   23 AC5 ASP C   26  ASN C   31  5                                   6    
HELIX   24 AC6 THR C   53  THR C   59  1                                   7    
HELIX   25 AC7 SER C   60  HIS C   68  1                                   9    
HELIX   26 AC8 SER C   90  PHE C  106  1                                  17    
HELIX   27 AC9 LYS C  111  ASP C  113  5                                   3    
HELIX   28 AD1 SER C  121  GLN C  134  1                                  14    
HELIX   29 AD2 GLU C  149  ASP C  155  1                                   7    
HELIX   30 AD3 SER C  162  GLY C  168  1                                   7    
HELIX   31 AD4 ASP C  179  GLU C  190  1                                  12    
HELIX   32 AD5 LEU C  207  ILE C  221  1                                  15    
HELIX   33 AD6 ASP C  235  ASN C  252  1                                  18    
HELIX   34 AD7 ASP D   26  ASN D   31  5                                   6    
HELIX   35 AD8 THR D   53  THR D   59  1                                   7    
HELIX   36 AD9 SER D   60  HIS D   68  1                                   9    
HELIX   37 AE1 SER D   90  PHE D  106  1                                  17    
HELIX   38 AE2 LYS D  111  ASP D  113  5                                   3    
HELIX   39 AE3 SER D  121  GLN D  134  1                                  14    
HELIX   40 AE4 GLY D  135  PHE D  138  5                                   4    
HELIX   41 AE5 GLU D  149  ASP D  155  1                                   7    
HELIX   42 AE6 SER D  162  GLY D  168  1                                   7    
HELIX   43 AE7 ASP D  179  GLU D  190  1                                  12    
HELIX   44 AE8 LEU D  207  ILE D  221  1                                  15    
HELIX   45 AE9 ASP D  235  ASN D  252  1                                  18    
SHEET    1 AA116 GLN A 226  GLU A 228  0                                        
SHEET    2 AA116 LYS A 196  MET A 200  1  N  ILE A 199   O  GLN A 226           
SHEET    3 AA116 LYS A 140  LEU A 144  1  N  ALA A 141   O  LYS A 196           
SHEET    4 AA116 ASN A 115  HIS A 120  1  N  GLY A 119   O  LEU A 144           
SHEET    5 AA116 LYS A  40  LEU A  45  1  N  MET A  43   O  PHE A 116           
SHEET    6 AA116 LEU A  70  MET A  74  1  O  ILE A  73   N  LEU A  44           
SHEET    7 AA116 MET A  15  PRO A  24 -1  N  THR A  20   O  MET A  74           
SHEET    8 AA116 GLY A   1  SER A  10 -1  N  LEU A   6   O  LEU A  19           
SHEET    9 AA116 GLY D   1  SER D  10 -1  O  ASN D   7   N  TYR A   3           
SHEET   10 AA116 MET D  15  PRO D  24 -1  O  LEU D  19   N  LEU D   6           
SHEET   11 AA116 LEU D  70  MET D  74 -1  O  MET D  74   N  THR D  20           
SHEET   12 AA116 LYS D  40  LEU D  45  1  N  LEU D  42   O  ILE D  73           
SHEET   13 AA116 ASN D 115  HIS D 120  1  O  ALA D 118   N  LEU D  45           
SHEET   14 AA116 LYS D 140  LEU D 144  1  O  LEU D 144   N  GLY D 119           
SHEET   15 AA116 LYS D 196  MET D 200  1  O  LYS D 196   N  ALA D 141           
SHEET   16 AA116 GLN D 226  GLU D 228  1  O  GLN D 226   N  ILE D 199           
SHEET    1 AA216 GLN B 226  GLU B 228  0                                        
SHEET    2 AA216 LYS B 196  MET B 200  1  N  ILE B 199   O  GLN B 226           
SHEET    3 AA216 LYS B 140  LEU B 144  1  N  ALA B 141   O  LYS B 196           
SHEET    4 AA216 ASN B 115  HIS B 120  1  N  GLY B 119   O  LEU B 144           
SHEET    5 AA216 LYS B  40  LEU B  45  1  N  LEU B  45   O  ALA B 118           
SHEET    6 AA216 LEU B  70  MET B  74  1  O  ILE B  73   N  LEU B  42           
SHEET    7 AA216 MET B  15  PRO B  24 -1  N  THR B  20   O  MET B  74           
SHEET    8 AA216 GLY B   1  SER B  10 -1  N  ALA B   2   O  LEU B  23           
SHEET    9 AA216 ALA C   2  SER C  10 -1  O  SER C   5   N  SER B   5           
SHEET   10 AA216 MET C  15  LEU C  23 -1  O  LEU C  19   N  LEU C   6           
SHEET   11 AA216 ALA C  71  MET C  74 -1  O  MET C  74   N  THR C  20           
SHEET   12 AA216 THR C  41  LEU C  45  1  N  LEU C  44   O  ILE C  73           
SHEET   13 AA216 ASN C 115  HIS C 120  1  O  PHE C 116   N  MET C  43           
SHEET   14 AA216 LYS C 140  LEU C 144  1  O  LEU C 144   N  GLY C 119           
SHEET   15 AA216 LYS C 196  MET C 200  1  O  LYS C 196   N  ALA C 141           
SHEET   16 AA216 GLN C 226  GLU C 228  1  O  GLN C 226   N  ILE C 199           
LINK         OG  SER A 121                 C12 6WG A 301     1555   1555  1.38  
LINK         OG  SER B 121                 C12 6WG B 301     1555   1555  1.38  
LINK         OG  SER C 121                 C12 6WG C 301     1555   1555  1.38  
LINK         OG  SER D 121                 C12 6WG D 301     1555   1555  1.38  
SITE     1 AC1 11 LEU A  48  SER A 121  MET A 122  VAL A 147                    
SITE     2 AC1 11 ASN A 152  LEU A 153  LEU A 156  TRP A 158                    
SITE     3 AC1 11 PHE A 206  LEU A 207  HIS A 234                               
SITE     1 AC2 16 LEU B  48  HIS B 120  MET B 122  GLY B 123                    
SITE     2 AC2 16 GLY B 124  TYR B 125  LEU B 144  SER B 145                    
SITE     3 AC2 16 VAL B 147  ASN B 152  LEU B 153  TRP B 158                    
SITE     4 AC2 16 PHE B 206  LEU B 207  HIS B 234  HOH B 446                    
SITE     1 AC3 14 LEU C  48  HIS C 120  MET C 122  GLY C 123                    
SITE     2 AC3 14 GLY C 124  TYR C 125  LEU C 144  SER C 145                    
SITE     3 AC3 14 VAL C 147  ASN C 152  LEU C 153  PHE C 206                    
SITE     4 AC3 14 HIS C 234  HOH C 447                                          
SITE     1 AC4 15 LEU D  48  HIS D 120  MET D 122  GLY D 123                    
SITE     2 AC4 15 GLY D 124  TYR D 125  LEU D 144  SER D 145                    
SITE     3 AC4 15 VAL D 147  ASN D 152  LEU D 153  LEU D 156                    
SITE     4 AC4 15 TRP D 158  PHE D 206  HIS D 234                               
CRYST1   87.202   87.202  455.197  90.00  90.00 120.00 P 61 2 2     48          
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      0.011468  0.006621  0.000000        0.00000                         
SCALE2      0.000000  0.013242  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.002197        0.00000                         
TER    2068      ASP A 253                                                      
TER    4136      ASP B 253                                                      
TER    6204      ASP C 253                                                      
TER    8272      ASP D 253                                                      
MASTER      903    0    4   45   32    0   15    6 8550    4   60   80          
END                                                                             

Send your questions or comments to :
Mail to: Nicolas Lenfant, Thierry Hotelier, Yves Bourne, Pascale Marchot and Arnaud Chatonnet.
Please cite: Lenfant 2013 Nucleic.Acids.Res. or Marchot Chatonnet 2012 Prot.Pept Lett.
For technical information about these pages see:
ESTHER Home Page and ACEDB Home Page
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