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Database: PDB
Entry: 6NN5
LinkDB: 6NN5
Original site: 6NN5 
HEADER    TRANSFERASE                             14-JAN-19   6NN5              
TITLE     THE STRUCTURE OF HUMAN LIVER PYRUVATE KINASE, HLPYK-W527H             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PYRUVATE KINASE PKLR;                                      
COMPND   3 CHAIN: A, B, C, D;                                                   
COMPND   4 FRAGMENT: UNP RESIDUES 34-574;                                       
COMPND   5 SYNONYM: PYRUVATE KINASE 1,PYRUVATE KINASE ISOZYMES L/R,R-TYPE/L-TYPE
COMPND   6 PYRUVATE KINASE,RED CELL/LIVER PYRUVATE KINASE;                      
COMPND   7 EC: 2.7.1.40;                                                        
COMPND   8 ENGINEERED: YES;                                                     
COMPND   9 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: PKLR, PK1, PKL;                                                
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    PYRUVATE KINASE, ALLOSTERIC, GLYCOLYSIS, TRANSFERASE                  
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.S.MCFARLANE,T.A.RONNEBAUM,K.M.MENEELY,A.W.FENTON,A.L.LAMB           
REVDAT   3   27-NOV-19 6NN5    1       REMARK                                   
REVDAT   2   13-NOV-19 6NN5    1       JRNL                                     
REVDAT   1   19-JUN-19 6NN5    0                                                
JRNL        AUTH   J.S.MCFARLANE,T.A.RONNEBAUM,K.M.MENEELY,A.CHILTON,           
JRNL        AUTH 2 A.W.FENTON,A.L.LAMB                                          
JRNL        TITL   CHANGES IN THE ALLOSTERIC SITE OF HUMAN LIVER PYRUVATE       
JRNL        TITL 2 KINASE UPON ACTIVATOR BINDING INCLUDE THE BREAKAGE OF AN     
JRNL        TITL 3 INTERSUBUNIT CATION-PI BOND.                                 
JRNL        REF    ACTA CRYSTALLOGR.,SECT.F      V.  75   461 2019              
JRNL        REFN                   ESSN 2053-230X                               
JRNL        PMID   31204694                                                     
JRNL        DOI    10.1107/S2053230X19007209                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.26 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (1.13_2998: ???)                              
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) : 2.26                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 54.18                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 64.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 84583                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.227                           
REMARK   3   R VALUE            (WORKING SET) : 0.225                           
REMARK   3   FREE R VALUE                     : 0.264                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.940                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 4178                            
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 54.1980 -  7.0061    0.98     4352   230  0.2598 0.2634        
REMARK   3     2  7.0061 -  5.5628    1.00     4243   232  0.2566 0.2829        
REMARK   3     3  5.5628 -  4.8601    1.00     4215   200  0.2118 0.2408        
REMARK   3     4  4.8601 -  4.4160    0.99     4170   216  0.1823 0.2118        
REMARK   3     5  4.4160 -  4.0996    1.00     4173   202  0.1891 0.2195        
REMARK   3     6  4.0996 -  3.8579    0.83     3442   182  0.2024 0.2504        
REMARK   3     7  3.8579 -  3.6648    0.98     3776   212  0.2046 0.2698        
REMARK   3     8  3.6648 -  3.5053    0.98     3606   172  0.2159 0.2360        
REMARK   3     9  3.5053 -  3.3704    0.61     2518   125  0.2336 0.2840        
REMARK   3    10  3.3704 -  3.2541    0.86     3527   186  0.2254 0.2730        
REMARK   3    11  3.2541 -  3.1523    0.81     3357   151  0.2455 0.2685        
REMARK   3    12  3.1523 -  3.0622    0.77     3187   147  0.2476 0.2451        
REMARK   3    13  3.0622 -  2.9816    0.73     2987   182  0.2406 0.2935        
REMARK   3    14  2.9816 -  2.9089    0.70     2889   151  0.2420 0.2700        
REMARK   3    15  2.9089 -  2.8428    0.67     2716   153  0.2326 0.2832        
REMARK   3    16  2.8428 -  2.7823    0.64     2664   135  0.2376 0.3064        
REMARK   3    17  2.7823 -  2.7266    0.62     2528   135  0.2469 0.3377        
REMARK   3    18  2.7266 -  2.6752    0.58     1784   120  0.2485 0.3068        
REMARK   3    19  2.6752 -  2.6274    0.53      677    31  0.2486 0.3176        
REMARK   3    20  2.6274 -  2.5829    0.53     2187   112  0.2540 0.2940        
REMARK   3    21  2.5829 -  2.5412    0.50     2026   109  0.2471 0.2977        
REMARK   3    22  2.5412 -  2.5021    0.48     1954   113  0.2499 0.3180        
REMARK   3    23  2.5021 -  2.4653    0.46     1921    82  0.2574 0.3343        
REMARK   3    24  2.4653 -  2.4306    0.44     1808   106  0.2380 0.3211        
REMARK   3    25  2.4306 -  2.3977    0.43     1736    94  0.2410 0.3292        
REMARK   3    26  2.3977 -  2.3666    0.42     1721    80  0.2292 0.3327        
REMARK   3    27  2.3666 -  2.3370    0.39     1604    86  0.2310 0.2720        
REMARK   3    28  2.3370 -  2.3088    0.40     1605    91  0.2249 0.3003        
REMARK   3    29  2.3088 -  2.2820    0.38     1563    65  0.2278 0.3183        
REMARK   3    30  2.2820 -  2.2564    0.36     1469    78  0.2556 0.3361        
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)     : 0.280            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 35.360           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.012          12991                                  
REMARK   3   ANGLE     :  1.268          17521                                  
REMARK   3   CHIRALITY :  0.060           2018                                  
REMARK   3   PLANARITY :  0.008           2287                                  
REMARK   3   DIHEDRAL  : 16.456           7956                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 6NN5 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-JAN-19.                  
REMARK 100 THE DEPOSITION ID IS D_1000239053.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 11-NOV-17                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SSRL                               
REMARK 200  BEAMLINE                       : BL9-2                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97946                            
REMARK 200  MONOCHROMATOR                  : DOUBLE CRYSTAL SI(111)             
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS3 6M                
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : STARANISO                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 84688                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.256                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 102.312                            
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 90.4                               
REMARK 200  DATA REDUNDANCY                : 6.600                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 14.9000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.26                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.33                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: PDB ENTRY 4IP7                                       
REMARK 200                                                                      
REMARK 200 REMARK: CRYSTALS GREW AS RECTANGULAR PRISMS WITHIN TWO DAYS AND      
REMARK 200  REACHED FULL SIZE WITHIN TWO WEEKS.                                 
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 58.27                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.95                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.325 M AMMONIUM CITRATE DIBASIC, 16%    
REMARK 280  PEG3350, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K            
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 2                        
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z                                                 
REMARK 290       3555   -X+1/2,Y+1/2,-Z                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000       60.00500            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000      102.31200            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       60.00500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000      102.31200            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC                        
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC                 
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 22250 ANGSTROM**2                         
REMARK 350 SURFACE AREA OF THE COMPLEX: 56900 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -43.0 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 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375      HOH A 716  LIES ON A SPECIAL POSITION.                          
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A     1                                                      
REMARK 465     GLU A     2                                                      
REMARK 465     GLY A     3                                                      
REMARK 465     PRO A     4                                                      
REMARK 465     ALA A     5                                                      
REMARK 465     GLY A     6                                                      
REMARK 465     TYR A     7                                                      
REMARK 465     LEU A     8                                                      
REMARK 465     ARG A     9                                                      
REMARK 465     ARG A    10                                                      
REMARK 465     ALA A    11                                                      
REMARK 465     SER A    12                                                      
REMARK 465     VAL A    13                                                      
REMARK 465     ALA A    14                                                      
REMARK 465     GLN A    15                                                      
REMARK 465     LEU A    16                                                      
REMARK 465     THR A    17                                                      
REMARK 465     ALA A   111                                                      
REMARK 465     GLY A   112                                                      
REMARK 465     SER A   113                                                      
REMARK 465     PRO A   114                                                      
REMARK 465     LEU A   115                                                      
REMARK 465     SER A   116                                                      
REMARK 465     GLU A   130                                                      
REMARK 465     ILE A   131                                                      
REMARK 465     ARG A   132                                                      
REMARK 465     THR A   133                                                      
REMARK 465     GLY A   134                                                      
REMARK 465     ILE A   135                                                      
REMARK 465     LEU A   136                                                      
REMARK 465     GLN A   137                                                      
REMARK 465     GLY A   138                                                      
REMARK 465     GLY A   139                                                      
REMARK 465     PRO A   140                                                      
REMARK 465     GLU A   141                                                      
REMARK 465     SER A   142                                                      
REMARK 465     GLU A   143                                                      
REMARK 465     VAL A   144                                                      
REMARK 465     GLU A   145                                                      
REMARK 465     LEU A   146                                                      
REMARK 465     VAL A   147                                                      
REMARK 465     LYS A   148                                                      
REMARK 465     GLY A   149                                                      
REMARK 465     SER A   150                                                      
REMARK 465     GLN A   151                                                      
REMARK 465     VAL A   152                                                      
REMARK 465     LEU A   153                                                      
REMARK 465     VAL A   154                                                      
REMARK 465     THR A   155                                                      
REMARK 465     VAL A   156                                                      
REMARK 465     ASP A   157                                                      
REMARK 465     PRO A   158                                                      
REMARK 465     ALA A   159                                                      
REMARK 465     PHE A   160                                                      
REMARK 465     ARG A   161                                                      
REMARK 465     THR A   162                                                      
REMARK 465     ARG A   163                                                      
REMARK 465     GLY A   164                                                      
REMARK 465     ASN A   165                                                      
REMARK 465     ALA A   166                                                      
REMARK 465     ASN A   167                                                      
REMARK 465     THR A   168                                                      
REMARK 465     VAL A   169                                                      
REMARK 465     TRP A   170                                                      
REMARK 465     VAL A   171                                                      
REMARK 465     ASP A   172                                                      
REMARK 465     TYR A   173                                                      
REMARK 465     PRO A   174                                                      
REMARK 465     ASN A   175                                                      
REMARK 465     ILE A   176                                                      
REMARK 465     VAL A   177                                                      
REMARK 465     ARG A   178                                                      
REMARK 465     VAL A   179                                                      
REMARK 465     VAL A   180                                                      
REMARK 465     PRO A   181                                                      
REMARK 465     VAL A   182                                                      
REMARK 465     GLY A   183                                                      
REMARK 465     GLY A   184                                                      
REMARK 465     ARG A   185                                                      
REMARK 465     ILE A   186                                                      
REMARK 465     TYR A   187                                                      
REMARK 465     ILE A   188                                                      
REMARK 465     ASP A   189                                                      
REMARK 465     ASP A   190                                                      
REMARK 465     GLY A   191                                                      
REMARK 465     LEU A   192                                                      
REMARK 465     ILE A   193                                                      
REMARK 465     SER A   194                                                      
REMARK 465     LEU A   195                                                      
REMARK 465     VAL A   196                                                      
REMARK 465     VAL A   197                                                      
REMARK 465     GLN A   198                                                      
REMARK 465     LYS A   199                                                      
REMARK 465     ILE A   200                                                      
REMARK 465     GLY A   201                                                      
REMARK 465     PRO A   202                                                      
REMARK 465     GLU A   203                                                      
REMARK 465     GLY A   204                                                      
REMARK 465     LEU A   205                                                      
REMARK 465     VAL A   206                                                      
REMARK 465     THR A   207                                                      
REMARK 465     GLN A   208                                                      
REMARK 465     VAL A   209                                                      
REMARK 465     GLU A   210                                                      
REMARK 465     ASN A   211                                                      
REMARK 465     GLY A   212                                                      
REMARK 465     GLY A   213                                                      
REMARK 465     VAL A   214                                                      
REMARK 465     LEU A   215                                                      
REMARK 465     GLY A   216                                                      
REMARK 465     SER A   217                                                      
REMARK 465     ARG A   218                                                      
REMARK 465     LYS A   219                                                      
REMARK 465     GLY A   220                                                      
REMARK 465     VAL A   221                                                      
REMARK 465     ASN A   222                                                      
REMARK 465     LEU A   223                                                      
REMARK 465     PRO A   224                                                      
REMARK 465     GLY A   225                                                      
REMARK 465     ALA A   226                                                      
REMARK 465     GLN A   227                                                      
REMARK 465     VAL A   228                                                      
REMARK 465     ASP A   229                                                      
REMARK 465     LEU A   230                                                      
REMARK 465     PRO A   231                                                      
REMARK 465     GLY A   232                                                      
REMARK 465     MET B     1                                                      
REMARK 465     GLU B     2                                                      
REMARK 465     GLY B     3                                                      
REMARK 465     PRO B     4                                                      
REMARK 465     ALA B     5                                                      
REMARK 465     GLY B     6                                                      
REMARK 465     TYR B     7                                                      
REMARK 465     LEU B     8                                                      
REMARK 465     ARG B     9                                                      
REMARK 465     ARG B    10                                                      
REMARK 465     ALA B    11                                                      
REMARK 465     SER B    12                                                      
REMARK 465     VAL B    13                                                      
REMARK 465     ALA B    14                                                      
REMARK 465     GLN B    15                                                      
REMARK 465     LEU B    16                                                      
REMARK 465     THR B    17                                                      
REMARK 465     GLN B    18                                                      
REMARK 465     GLU B    19                                                      
REMARK 465     LEU B    20                                                      
REMARK 465     GLY B    21                                                      
REMARK 465     THR B    22                                                      
REMARK 465     ALA B   111                                                      
REMARK 465     GLY B   112                                                      
REMARK 465     SER B   113                                                      
REMARK 465     PRO B   114                                                      
REMARK 465     LEU B   115                                                      
REMARK 465     SER B   116                                                      
REMARK 465     GLY B   134                                                      
REMARK 465     ILE B   135                                                      
REMARK 465     LEU B   136                                                      
REMARK 465     GLN B   137                                                      
REMARK 465     GLY B   138                                                      
REMARK 465     GLY B   139                                                      
REMARK 465     PRO B   140                                                      
REMARK 465     GLU B   141                                                      
REMARK 465     SER B   142                                                      
REMARK 465     GLU B   143                                                      
REMARK 465     VAL B   144                                                      
REMARK 465     GLU B   145                                                      
REMARK 465     LEU B   146                                                      
REMARK 465     VAL B   147                                                      
REMARK 465     LYS B   148                                                      
REMARK 465     GLY B   149                                                      
REMARK 465     SER B   150                                                      
REMARK 465     GLN B   151                                                      
REMARK 465     VAL B   152                                                      
REMARK 465     LEU B   153                                                      
REMARK 465     VAL B   154                                                      
REMARK 465     THR B   155                                                      
REMARK 465     VAL B   156                                                      
REMARK 465     ASP B   157                                                      
REMARK 465     PRO B   158                                                      
REMARK 465     ALA B   159                                                      
REMARK 465     PHE B   160                                                      
REMARK 465     ARG B   161                                                      
REMARK 465     THR B   162                                                      
REMARK 465     ARG B   163                                                      
REMARK 465     GLY B   164                                                      
REMARK 465     ASN B   165                                                      
REMARK 465     ALA B   166                                                      
REMARK 465     ASN B   167                                                      
REMARK 465     THR B   168                                                      
REMARK 465     VAL B   169                                                      
REMARK 465     TRP B   170                                                      
REMARK 465     VAL B   171                                                      
REMARK 465     ASP B   172                                                      
REMARK 465     TYR B   173                                                      
REMARK 465     PRO B   174                                                      
REMARK 465     ASN B   175                                                      
REMARK 465     ILE B   176                                                      
REMARK 465     VAL B   177                                                      
REMARK 465     ARG B   178                                                      
REMARK 465     VAL B   179                                                      
REMARK 465     VAL B   180                                                      
REMARK 465     PRO B   181                                                      
REMARK 465     VAL B   182                                                      
REMARK 465     GLY B   183                                                      
REMARK 465     GLY B   184                                                      
REMARK 465     ARG B   185                                                      
REMARK 465     ILE B   186                                                      
REMARK 465     TYR B   187                                                      
REMARK 465     ILE B   188                                                      
REMARK 465     ASP B   189                                                      
REMARK 465     ASP B   190                                                      
REMARK 465     GLY B   191                                                      
REMARK 465     LEU B   192                                                      
REMARK 465     ILE B   193                                                      
REMARK 465     SER B   194                                                      
REMARK 465     LEU B   195                                                      
REMARK 465     VAL B   196                                                      
REMARK 465     VAL B   197                                                      
REMARK 465     GLN B   198                                                      
REMARK 465     LYS B   199                                                      
REMARK 465     ILE B   200                                                      
REMARK 465     GLY B   201                                                      
REMARK 465     PRO B   202                                                      
REMARK 465     GLU B   203                                                      
REMARK 465     GLY B   204                                                      
REMARK 465     LEU B   205                                                      
REMARK 465     VAL B   206                                                      
REMARK 465     THR B   207                                                      
REMARK 465     GLN B   208                                                      
REMARK 465     VAL B   209                                                      
REMARK 465     GLU B   210                                                      
REMARK 465     ASN B   211                                                      
REMARK 465     GLY B   212                                                      
REMARK 465     GLY B   213                                                      
REMARK 465     VAL B   214                                                      
REMARK 465     LEU B   215                                                      
REMARK 465     GLY B   216                                                      
REMARK 465     SER B   217                                                      
REMARK 465     ARG B   218                                                      
REMARK 465     LYS B   219                                                      
REMARK 465     GLY B   220                                                      
REMARK 465     VAL B   221                                                      
REMARK 465     ASN B   222                                                      
REMARK 465     LEU B   223                                                      
REMARK 465     PRO B   224                                                      
REMARK 465     GLY B   225                                                      
REMARK 465     ALA B   226                                                      
REMARK 465     GLN B   227                                                      
REMARK 465     VAL B   228                                                      
REMARK 465     ASP B   229                                                      
REMARK 465     LEU B   230                                                      
REMARK 465     PRO B   231                                                      
REMARK 465     MET C     1                                                      
REMARK 465     GLU C     2                                                      
REMARK 465     GLY C     3                                                      
REMARK 465     PRO C     4                                                      
REMARK 465     ALA C     5                                                      
REMARK 465     GLY C     6                                                      
REMARK 465     TYR C     7                                                      
REMARK 465     LEU C     8                                                      
REMARK 465     ARG C     9                                                      
REMARK 465     ARG C    10                                                      
REMARK 465     ALA C    11                                                      
REMARK 465     SER C    12                                                      
REMARK 465     VAL C    13                                                      
REMARK 465     ALA C    14                                                      
REMARK 465     GLN C    15                                                      
REMARK 465     LEU C    16                                                      
REMARK 465     THR C    17                                                      
REMARK 465     GLN C    18                                                      
REMARK 465     GLU C    19                                                      
REMARK 465     LEU C    20                                                      
REMARK 465     GLY C    21                                                      
REMARK 465     THR C    22                                                      
REMARK 465     ALA C    23                                                      
REMARK 465     PHE C    24                                                      
REMARK 465     PHE C    25                                                      
REMARK 465     GLY C   112                                                      
REMARK 465     SER C   113                                                      
REMARK 465     PRO C   114                                                      
REMARK 465     LEU C   115                                                      
REMARK 465     GLU C   130                                                      
REMARK 465     ILE C   131                                                      
REMARK 465     ARG C   132                                                      
REMARK 465     THR C   133                                                      
REMARK 465     GLY C   134                                                      
REMARK 465     ILE C   135                                                      
REMARK 465     LEU C   136                                                      
REMARK 465     GLN C   137                                                      
REMARK 465     GLY C   138                                                      
REMARK 465     GLY C   139                                                      
REMARK 465     PRO C   140                                                      
REMARK 465     GLU C   141                                                      
REMARK 465     SER C   142                                                      
REMARK 465     GLU C   143                                                      
REMARK 465     VAL C   144                                                      
REMARK 465     GLU C   145                                                      
REMARK 465     LEU C   146                                                      
REMARK 465     VAL C   147                                                      
REMARK 465     LYS C   148                                                      
REMARK 465     GLY C   149                                                      
REMARK 465     SER C   150                                                      
REMARK 465     GLN C   151                                                      
REMARK 465     VAL C   152                                                      
REMARK 465     LEU C   153                                                      
REMARK 465     VAL C   154                                                      
REMARK 465     THR C   155                                                      
REMARK 465     VAL C   156                                                      
REMARK 465     ASP C   157                                                      
REMARK 465     PRO C   158                                                      
REMARK 465     ALA C   159                                                      
REMARK 465     PHE C   160                                                      
REMARK 465     ARG C   161                                                      
REMARK 465     THR C   162                                                      
REMARK 465     ARG C   163                                                      
REMARK 465     GLY C   164                                                      
REMARK 465     ASN C   165                                                      
REMARK 465     ALA C   166                                                      
REMARK 465     ASN C   167                                                      
REMARK 465     THR C   168                                                      
REMARK 465     VAL C   169                                                      
REMARK 465     TRP C   170                                                      
REMARK 465     VAL C   171                                                      
REMARK 465     ASP C   172                                                      
REMARK 465     TYR C   173                                                      
REMARK 465     PRO C   174                                                      
REMARK 465     ASN C   175                                                      
REMARK 465     ILE C   176                                                      
REMARK 465     VAL C   177                                                      
REMARK 465     ARG C   178                                                      
REMARK 465     VAL C   179                                                      
REMARK 465     VAL C   180                                                      
REMARK 465     PRO C   181                                                      
REMARK 465     VAL C   182                                                      
REMARK 465     GLY C   183                                                      
REMARK 465     GLY C   184                                                      
REMARK 465     ARG C   185                                                      
REMARK 465     ILE C   186                                                      
REMARK 465     TYR C   187                                                      
REMARK 465     ILE C   188                                                      
REMARK 465     ASP C   189                                                      
REMARK 465     ASP C   190                                                      
REMARK 465     GLY C   191                                                      
REMARK 465     LEU C   192                                                      
REMARK 465     ILE C   193                                                      
REMARK 465     SER C   194                                                      
REMARK 465     LEU C   195                                                      
REMARK 465     VAL C   196                                                      
REMARK 465     VAL C   197                                                      
REMARK 465     GLN C   198                                                      
REMARK 465     LYS C   199                                                      
REMARK 465     ILE C   200                                                      
REMARK 465     GLY C   201                                                      
REMARK 465     PRO C   202                                                      
REMARK 465     GLU C   203                                                      
REMARK 465     GLY C   204                                                      
REMARK 465     LEU C   205                                                      
REMARK 465     VAL C   206                                                      
REMARK 465     THR C   207                                                      
REMARK 465     GLN C   208                                                      
REMARK 465     VAL C   209                                                      
REMARK 465     GLU C   210                                                      
REMARK 465     ASN C   211                                                      
REMARK 465     GLY C   212                                                      
REMARK 465     GLY C   213                                                      
REMARK 465     VAL C   214                                                      
REMARK 465     LEU C   215                                                      
REMARK 465     GLY C   216                                                      
REMARK 465     SER C   217                                                      
REMARK 465     ARG C   218                                                      
REMARK 465     LYS C   219                                                      
REMARK 465     GLY C   220                                                      
REMARK 465     VAL C   221                                                      
REMARK 465     ASN C   222                                                      
REMARK 465     LEU C   223                                                      
REMARK 465     PRO C   224                                                      
REMARK 465     GLY C   225                                                      
REMARK 465     ALA C   226                                                      
REMARK 465     GLN C   227                                                      
REMARK 465     VAL C   228                                                      
REMARK 465     ASP C   229                                                      
REMARK 465     SER C   543                                                      
REMARK 465     MET D     1                                                      
REMARK 465     GLU D     2                                                      
REMARK 465     GLY D     3                                                      
REMARK 465     PRO D     4                                                      
REMARK 465     ALA D     5                                                      
REMARK 465     GLY D     6                                                      
REMARK 465     TYR D     7                                                      
REMARK 465     LEU D     8                                                      
REMARK 465     ARG D     9                                                      
REMARK 465     ARG D    10                                                      
REMARK 465     ALA D    11                                                      
REMARK 465     SER D    12                                                      
REMARK 465     VAL D    13                                                      
REMARK 465     ALA D    14                                                      
REMARK 465     GLN D    15                                                      
REMARK 465     LEU D    16                                                      
REMARK 465     THR D    17                                                      
REMARK 465     GLN D    18                                                      
REMARK 465     GLU D    19                                                      
REMARK 465     LEU D    20                                                      
REMARK 465     GLY D    21                                                      
REMARK 465     THR D    22                                                      
REMARK 465     GLY D   112                                                      
REMARK 465     SER D   113                                                      
REMARK 465     GLU D   130                                                      
REMARK 465     ILE D   131                                                      
REMARK 465     ARG D   132                                                      
REMARK 465     THR D   133                                                      
REMARK 465     GLY D   134                                                      
REMARK 465     ILE D   135                                                      
REMARK 465     LEU D   136                                                      
REMARK 465     GLN D   137                                                      
REMARK 465     GLY D   138                                                      
REMARK 465     GLY D   139                                                      
REMARK 465     PRO D   140                                                      
REMARK 465     GLU D   141                                                      
REMARK 465     SER D   142                                                      
REMARK 465     GLU D   143                                                      
REMARK 465     VAL D   144                                                      
REMARK 465     GLU D   145                                                      
REMARK 465     LEU D   146                                                      
REMARK 465     VAL D   147                                                      
REMARK 465     LYS D   148                                                      
REMARK 465     GLY D   149                                                      
REMARK 465     SER D   150                                                      
REMARK 465     GLN D   151                                                      
REMARK 465     VAL D   152                                                      
REMARK 465     LEU D   153                                                      
REMARK 465     VAL D   154                                                      
REMARK 465     THR D   155                                                      
REMARK 465     VAL D   156                                                      
REMARK 465     ASP D   157                                                      
REMARK 465     PRO D   158                                                      
REMARK 465     ALA D   159                                                      
REMARK 465     PHE D   160                                                      
REMARK 465     ARG D   161                                                      
REMARK 465     THR D   162                                                      
REMARK 465     ARG D   163                                                      
REMARK 465     GLY D   164                                                      
REMARK 465     ASN D   165                                                      
REMARK 465     ALA D   166                                                      
REMARK 465     ASN D   167                                                      
REMARK 465     THR D   168                                                      
REMARK 465     VAL D   169                                                      
REMARK 465     TRP D   170                                                      
REMARK 465     VAL D   171                                                      
REMARK 465     ASP D   172                                                      
REMARK 465     TYR D   173                                                      
REMARK 465     PRO D   174                                                      
REMARK 465     ASN D   175                                                      
REMARK 465     ILE D   176                                                      
REMARK 465     VAL D   177                                                      
REMARK 465     ARG D   178                                                      
REMARK 465     VAL D   179                                                      
REMARK 465     VAL D   180                                                      
REMARK 465     PRO D   181                                                      
REMARK 465     VAL D   182                                                      
REMARK 465     GLY D   183                                                      
REMARK 465     GLY D   184                                                      
REMARK 465     ARG D   185                                                      
REMARK 465     ILE D   186                                                      
REMARK 465     TYR D   187                                                      
REMARK 465     ILE D   188                                                      
REMARK 465     ASP D   189                                                      
REMARK 465     ASP D   190                                                      
REMARK 465     GLY D   191                                                      
REMARK 465     LEU D   192                                                      
REMARK 465     ILE D   193                                                      
REMARK 465     SER D   194                                                      
REMARK 465     LEU D   195                                                      
REMARK 465     VAL D   196                                                      
REMARK 465     VAL D   197                                                      
REMARK 465     GLN D   198                                                      
REMARK 465     LYS D   199                                                      
REMARK 465     ILE D   200                                                      
REMARK 465     GLY D   201                                                      
REMARK 465     PRO D   202                                                      
REMARK 465     GLU D   203                                                      
REMARK 465     GLY D   204                                                      
REMARK 465     LEU D   205                                                      
REMARK 465     VAL D   206                                                      
REMARK 465     THR D   207                                                      
REMARK 465     GLN D   208                                                      
REMARK 465     VAL D   209                                                      
REMARK 465     GLU D   210                                                      
REMARK 465     ASN D   211                                                      
REMARK 465     GLY D   212                                                      
REMARK 465     GLY D   213                                                      
REMARK 465     VAL D   214                                                      
REMARK 465     LEU D   215                                                      
REMARK 465     GLY D   216                                                      
REMARK 465     SER D   217                                                      
REMARK 465     ARG D   218                                                      
REMARK 465     LYS D   219                                                      
REMARK 465     GLY D   220                                                      
REMARK 465     VAL D   221                                                      
REMARK 465     ASN D   222                                                      
REMARK 465     LEU D   223                                                      
REMARK 465     PRO D   224                                                      
REMARK 465     GLY D   225                                                      
REMARK 465     ALA D   226                                                      
REMARK 465     GLN D   227                                                      
REMARK 465     VAL D   228                                                      
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   HE3  LYS C   278     H22  EDO C   606              1.28            
REMARK 500   H    ARG C   516     OD2  ASP C   519              1.58            
REMARK 500  HH21  ARG C    68     O    TYR C    95              1.58            
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    CYS B 435   C     CYS B 435   O      -0.120                       
REMARK 500    CYS B 436   CB    CYS B 436   SG     -0.133                       
REMARK 500    CYS B 436   C     CYS B 436   O      -0.129                       
REMARK 500    GLY D 530   C     GLY D 530   O      -0.126                       
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    CYS B 435   CA  -  CB  -  SG  ANGL. DEV. =   7.8 DEGREES          
REMARK 500    LEU D 331   CA  -  CB  -  CG  ANGL. DEV. = -16.6 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    ALA A  35      155.86    -48.10                                   
REMARK 500    THR A 340      127.04     99.82                                   
REMARK 500    SER A 374     -102.73   -117.21                                   
REMARK 500    PHE A 382       53.89   -140.19                                   
REMARK 500    TYR A 402       78.85   -101.44                                   
REMARK 500    ASN A 535       32.03   -142.88                                   
REMARK 500    GLN B  28       43.29     37.20                                   
REMARK 500    THR B 340      115.84     92.29                                   
REMARK 500    SER B 374     -102.45   -114.79                                   
REMARK 500    TYR B 402       75.34   -108.84                                   
REMARK 500    ARG C 291       33.61    -97.96                                   
REMARK 500    THR C 340      120.27     92.36                                   
REMARK 500    SER C 374     -105.55   -118.89                                   
REMARK 500    ARG C 457       60.26     39.49                                   
REMARK 500    LEU D 233       99.06   -164.81                                   
REMARK 500    THR D 340      118.95     92.11                                   
REMARK 500    SER D 374      -93.26   -115.80                                   
REMARK 500    PRO D 490      150.99    -42.62                                   
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 GOL A 601                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL A 602                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL A 603                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL A 604                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 605                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 606                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 607                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL B 601                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL B 602                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO B 603                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO B 604                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL C 601                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL C 602                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL C 603                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO C 604                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO C 605                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO C 606                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL D 601                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AE1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL D 602                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AE2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL D 603                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AE3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO D 604                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AE4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO D 605                 
DBREF  6NN5 A    3   543  UNP    P30613   KPYR_HUMAN      34    574             
DBREF  6NN5 B    3   543  UNP    P30613   KPYR_HUMAN      34    574             
DBREF  6NN5 C    3   543  UNP    P30613   KPYR_HUMAN      34    574             
DBREF  6NN5 D    3   543  UNP    P30613   KPYR_HUMAN      34    574             
SEQADV 6NN5 MET A    1  UNP  P30613              EXPRESSION TAG                 
SEQADV 6NN5 GLU A    2  UNP  P30613              EXPRESSION TAG                 
SEQADV 6NN5 HIS A  527  UNP  P30613    TRP   558 ENGINEERED MUTATION            
SEQADV 6NN5 MET B    1  UNP  P30613              EXPRESSION TAG                 
SEQADV 6NN5 GLU B    2  UNP  P30613              EXPRESSION TAG                 
SEQADV 6NN5 HIS B  527  UNP  P30613    TRP   558 ENGINEERED MUTATION            
SEQADV 6NN5 MET C    1  UNP  P30613              EXPRESSION TAG                 
SEQADV 6NN5 GLU C    2  UNP  P30613              EXPRESSION TAG                 
SEQADV 6NN5 HIS C  527  UNP  P30613    TRP   558 ENGINEERED MUTATION            
SEQADV 6NN5 MET D    1  UNP  P30613              EXPRESSION TAG                 
SEQADV 6NN5 GLU D    2  UNP  P30613              EXPRESSION TAG                 
SEQADV 6NN5 HIS D  527  UNP  P30613    TRP   558 ENGINEERED MUTATION            
SEQRES   1 A  543  MET GLU GLY PRO ALA GLY TYR LEU ARG ARG ALA SER VAL          
SEQRES   2 A  543  ALA GLN LEU THR GLN GLU LEU GLY THR ALA PHE PHE GLN          
SEQRES   3 A  543  GLN GLN GLN LEU PRO ALA ALA MET ALA ASP THR PHE LEU          
SEQRES   4 A  543  GLU HIS LEU CYS LEU LEU ASP ILE ASP SER GLU PRO VAL          
SEQRES   5 A  543  ALA ALA ARG SER THR SER ILE ILE ALA THR ILE GLY PRO          
SEQRES   6 A  543  ALA SER ARG SER VAL GLU ARG LEU LYS GLU MET ILE LYS          
SEQRES   7 A  543  ALA GLY MET ASN ILE ALA ARG LEU ASN PHE SER HIS GLY          
SEQRES   8 A  543  SER HIS GLU TYR HIS ALA GLU SER ILE ALA ASN VAL ARG          
SEQRES   9 A  543  GLU ALA VAL GLU SER PHE ALA GLY SER PRO LEU SER TYR          
SEQRES  10 A  543  ARG PRO VAL ALA ILE ALA LEU ASP THR LYS GLY PRO GLU          
SEQRES  11 A  543  ILE ARG THR GLY ILE LEU GLN GLY GLY PRO GLU SER GLU          
SEQRES  12 A  543  VAL GLU LEU VAL LYS GLY SER GLN VAL LEU VAL THR VAL          
SEQRES  13 A  543  ASP PRO ALA PHE ARG THR ARG GLY ASN ALA ASN THR VAL          
SEQRES  14 A  543  TRP VAL ASP TYR PRO ASN ILE VAL ARG VAL VAL PRO VAL          
SEQRES  15 A  543  GLY GLY ARG ILE TYR ILE ASP ASP GLY LEU ILE SER LEU          
SEQRES  16 A  543  VAL VAL GLN LYS ILE GLY PRO GLU GLY LEU VAL THR GLN          
SEQRES  17 A  543  VAL GLU ASN GLY GLY VAL LEU GLY SER ARG LYS GLY VAL          
SEQRES  18 A  543  ASN LEU PRO GLY ALA GLN VAL ASP LEU PRO GLY LEU SER          
SEQRES  19 A  543  GLU GLN ASP VAL ARG ASP LEU ARG PHE GLY VAL GLU HIS          
SEQRES  20 A  543  GLY VAL ASP ILE VAL PHE ALA SER PHE VAL ARG LYS ALA          
SEQRES  21 A  543  SER ASP VAL ALA ALA VAL ARG ALA ALA LEU GLY PRO GLU          
SEQRES  22 A  543  GLY HIS GLY ILE LYS ILE ILE SER LYS ILE GLU ASN HIS          
SEQRES  23 A  543  GLU GLY VAL LYS ARG PHE ASP GLU ILE LEU GLU VAL SER          
SEQRES  24 A  543  ASP GLY ILE MET VAL ALA ARG GLY ASP LEU GLY ILE GLU          
SEQRES  25 A  543  ILE PRO ALA GLU LYS VAL PHE LEU ALA GLN LYS MET MET          
SEQRES  26 A  543  ILE GLY ARG CYS ASN LEU ALA GLY LYS PRO VAL VAL CYS          
SEQRES  27 A  543  ALA THR GLN MET LEU GLU SER MET ILE THR LYS PRO ARG          
SEQRES  28 A  543  PRO THR ARG ALA GLU THR SER ASP VAL ALA ASN ALA VAL          
SEQRES  29 A  543  LEU ASP GLY ALA ASP CYS ILE MET LEU SER GLY GLU THR          
SEQRES  30 A  543  ALA LYS GLY ASN PHE PRO VAL GLU ALA VAL LYS MET GLN          
SEQRES  31 A  543  HIS ALA ILE ALA ARG GLU ALA GLU ALA ALA VAL TYR HIS          
SEQRES  32 A  543  ARG GLN LEU PHE GLU GLU LEU ARG ARG ALA ALA PRO LEU          
SEQRES  33 A  543  SER ARG ASP PRO THR GLU VAL THR ALA ILE GLY ALA VAL          
SEQRES  34 A  543  GLU ALA ALA PHE LYS CYS CYS ALA ALA ALA ILE ILE VAL          
SEQRES  35 A  543  LEU THR THR THR GLY ARG SER ALA GLN LEU LEU SER ARG          
SEQRES  36 A  543  TYR ARG PRO ARG ALA ALA VAL ILE ALA VAL THR ARG SER          
SEQRES  37 A  543  ALA GLN ALA ALA ARG GLN VAL HIS LEU CYS ARG GLY VAL          
SEQRES  38 A  543  PHE PRO LEU LEU TYR ARG GLU PRO PRO GLU ALA ILE TRP          
SEQRES  39 A  543  ALA ASP ASP VAL ASP ARG ARG VAL GLN PHE GLY ILE GLU          
SEQRES  40 A  543  SER GLY LYS LEU ARG GLY PHE LEU ARG VAL GLY ASP LEU          
SEQRES  41 A  543  VAL ILE VAL VAL THR GLY HIS ARG PRO GLY SER GLY TYR          
SEQRES  42 A  543  THR ASN ILE MET ARG VAL LEU SER ILE SER                      
SEQRES   1 B  543  MET GLU GLY PRO ALA GLY TYR LEU ARG ARG ALA SER VAL          
SEQRES   2 B  543  ALA GLN LEU THR GLN GLU LEU GLY THR ALA PHE PHE GLN          
SEQRES   3 B  543  GLN GLN GLN LEU PRO ALA ALA MET ALA ASP THR PHE LEU          
SEQRES   4 B  543  GLU HIS LEU CYS LEU LEU ASP ILE ASP SER GLU PRO VAL          
SEQRES   5 B  543  ALA ALA ARG SER THR SER ILE ILE ALA THR ILE GLY PRO          
SEQRES   6 B  543  ALA SER ARG SER VAL GLU ARG LEU LYS GLU MET ILE LYS          
SEQRES   7 B  543  ALA GLY MET ASN ILE ALA ARG LEU ASN PHE SER HIS GLY          
SEQRES   8 B  543  SER HIS GLU TYR HIS ALA GLU SER ILE ALA ASN VAL ARG          
SEQRES   9 B  543  GLU ALA VAL GLU SER PHE ALA GLY SER PRO LEU SER TYR          
SEQRES  10 B  543  ARG PRO VAL ALA ILE ALA LEU ASP THR LYS GLY PRO GLU          
SEQRES  11 B  543  ILE ARG THR GLY ILE LEU GLN GLY GLY PRO GLU SER GLU          
SEQRES  12 B  543  VAL GLU LEU VAL LYS GLY SER GLN VAL LEU VAL THR VAL          
SEQRES  13 B  543  ASP PRO ALA PHE ARG THR ARG GLY ASN ALA ASN THR VAL          
SEQRES  14 B  543  TRP VAL ASP TYR PRO ASN ILE VAL ARG VAL VAL PRO VAL          
SEQRES  15 B  543  GLY GLY ARG ILE TYR ILE ASP ASP GLY LEU ILE SER LEU          
SEQRES  16 B  543  VAL VAL GLN LYS ILE GLY PRO GLU GLY LEU VAL THR GLN          
SEQRES  17 B  543  VAL GLU ASN GLY GLY VAL LEU GLY SER ARG LYS GLY VAL          
SEQRES  18 B  543  ASN LEU PRO GLY ALA GLN VAL ASP LEU PRO GLY LEU SER          
SEQRES  19 B  543  GLU GLN ASP VAL ARG ASP LEU ARG PHE GLY VAL GLU HIS          
SEQRES  20 B  543  GLY VAL ASP ILE VAL PHE ALA SER PHE VAL ARG LYS ALA          
SEQRES  21 B  543  SER ASP VAL ALA ALA VAL ARG ALA ALA LEU GLY PRO GLU          
SEQRES  22 B  543  GLY HIS GLY ILE LYS ILE ILE SER LYS ILE GLU ASN HIS          
SEQRES  23 B  543  GLU GLY VAL LYS ARG PHE ASP GLU ILE LEU GLU VAL SER          
SEQRES  24 B  543  ASP GLY ILE MET VAL ALA ARG GLY ASP LEU GLY ILE GLU          
SEQRES  25 B  543  ILE PRO ALA GLU LYS VAL PHE LEU ALA GLN LYS MET MET          
SEQRES  26 B  543  ILE GLY ARG CYS ASN LEU ALA GLY LYS PRO VAL VAL CYS          
SEQRES  27 B  543  ALA THR GLN MET LEU GLU SER MET ILE THR LYS PRO ARG          
SEQRES  28 B  543  PRO THR ARG ALA GLU THR SER ASP VAL ALA ASN ALA VAL          
SEQRES  29 B  543  LEU ASP GLY ALA ASP CYS ILE MET LEU SER GLY GLU THR          
SEQRES  30 B  543  ALA LYS GLY ASN PHE PRO VAL GLU ALA VAL LYS MET GLN          
SEQRES  31 B  543  HIS ALA ILE ALA ARG GLU ALA GLU ALA ALA VAL TYR HIS          
SEQRES  32 B  543  ARG GLN LEU PHE GLU GLU LEU ARG ARG ALA ALA PRO LEU          
SEQRES  33 B  543  SER ARG ASP PRO THR GLU VAL THR ALA ILE GLY ALA VAL          
SEQRES  34 B  543  GLU ALA ALA PHE LYS CYS CYS ALA ALA ALA ILE ILE VAL          
SEQRES  35 B  543  LEU THR THR THR GLY ARG SER ALA GLN LEU LEU SER ARG          
SEQRES  36 B  543  TYR ARG PRO ARG ALA ALA VAL ILE ALA VAL THR ARG SER          
SEQRES  37 B  543  ALA GLN ALA ALA ARG GLN VAL HIS LEU CYS ARG GLY VAL          
SEQRES  38 B  543  PHE PRO LEU LEU TYR ARG GLU PRO PRO GLU ALA ILE TRP          
SEQRES  39 B  543  ALA ASP ASP VAL ASP ARG ARG VAL GLN PHE GLY ILE GLU          
SEQRES  40 B  543  SER GLY LYS LEU ARG GLY PHE LEU ARG VAL GLY ASP LEU          
SEQRES  41 B  543  VAL ILE VAL VAL THR GLY HIS ARG PRO GLY SER GLY TYR          
SEQRES  42 B  543  THR ASN ILE MET ARG VAL LEU SER ILE SER                      
SEQRES   1 C  543  MET GLU GLY PRO ALA GLY TYR LEU ARG ARG ALA SER VAL          
SEQRES   2 C  543  ALA GLN LEU THR GLN GLU LEU GLY THR ALA PHE PHE GLN          
SEQRES   3 C  543  GLN GLN GLN LEU PRO ALA ALA MET ALA ASP THR PHE LEU          
SEQRES   4 C  543  GLU HIS LEU CYS LEU LEU ASP ILE ASP SER GLU PRO VAL          
SEQRES   5 C  543  ALA ALA ARG SER THR SER ILE ILE ALA THR ILE GLY PRO          
SEQRES   6 C  543  ALA SER ARG SER VAL GLU ARG LEU LYS GLU MET ILE LYS          
SEQRES   7 C  543  ALA GLY MET ASN ILE ALA ARG LEU ASN PHE SER HIS GLY          
SEQRES   8 C  543  SER HIS GLU TYR HIS ALA GLU SER ILE ALA ASN VAL ARG          
SEQRES   9 C  543  GLU ALA VAL GLU SER PHE ALA GLY SER PRO LEU SER TYR          
SEQRES  10 C  543  ARG PRO VAL ALA ILE ALA LEU ASP THR LYS GLY PRO GLU          
SEQRES  11 C  543  ILE ARG THR GLY ILE LEU GLN GLY GLY PRO GLU SER GLU          
SEQRES  12 C  543  VAL GLU LEU VAL LYS GLY SER GLN VAL LEU VAL THR VAL          
SEQRES  13 C  543  ASP PRO ALA PHE ARG THR ARG GLY ASN ALA ASN THR VAL          
SEQRES  14 C  543  TRP VAL ASP TYR PRO ASN ILE VAL ARG VAL VAL PRO VAL          
SEQRES  15 C  543  GLY GLY ARG ILE TYR ILE ASP ASP GLY LEU ILE SER LEU          
SEQRES  16 C  543  VAL VAL GLN LYS ILE GLY PRO GLU GLY LEU VAL THR GLN          
SEQRES  17 C  543  VAL GLU ASN GLY GLY VAL LEU GLY SER ARG LYS GLY VAL          
SEQRES  18 C  543  ASN LEU PRO GLY ALA GLN VAL ASP LEU PRO GLY LEU SER          
SEQRES  19 C  543  GLU GLN ASP VAL ARG ASP LEU ARG PHE GLY VAL GLU HIS          
SEQRES  20 C  543  GLY VAL ASP ILE VAL PHE ALA SER PHE VAL ARG LYS ALA          
SEQRES  21 C  543  SER ASP VAL ALA ALA VAL ARG ALA ALA LEU GLY PRO GLU          
SEQRES  22 C  543  GLY HIS GLY ILE LYS ILE ILE SER LYS ILE GLU ASN HIS          
SEQRES  23 C  543  GLU GLY VAL LYS ARG PHE ASP GLU ILE LEU GLU VAL SER          
SEQRES  24 C  543  ASP GLY ILE MET VAL ALA ARG GLY ASP LEU GLY ILE GLU          
SEQRES  25 C  543  ILE PRO ALA GLU LYS VAL PHE LEU ALA GLN LYS MET MET          
SEQRES  26 C  543  ILE GLY ARG CYS ASN LEU ALA GLY LYS PRO VAL VAL CYS          
SEQRES  27 C  543  ALA THR GLN MET LEU GLU SER MET ILE THR LYS PRO ARG          
SEQRES  28 C  543  PRO THR ARG ALA GLU THR SER ASP VAL ALA ASN ALA VAL          
SEQRES  29 C  543  LEU ASP GLY ALA ASP CYS ILE MET LEU SER GLY GLU THR          
SEQRES  30 C  543  ALA LYS GLY ASN PHE PRO VAL GLU ALA VAL LYS MET GLN          
SEQRES  31 C  543  HIS ALA ILE ALA ARG GLU ALA GLU ALA ALA VAL TYR HIS          
SEQRES  32 C  543  ARG GLN LEU PHE GLU GLU LEU ARG ARG ALA ALA PRO LEU          
SEQRES  33 C  543  SER ARG ASP PRO THR GLU VAL THR ALA ILE GLY ALA VAL          
SEQRES  34 C  543  GLU ALA ALA PHE LYS CYS CYS ALA ALA ALA ILE ILE VAL          
SEQRES  35 C  543  LEU THR THR THR GLY ARG SER ALA GLN LEU LEU SER ARG          
SEQRES  36 C  543  TYR ARG PRO ARG ALA ALA VAL ILE ALA VAL THR ARG SER          
SEQRES  37 C  543  ALA GLN ALA ALA ARG GLN VAL HIS LEU CYS ARG GLY VAL          
SEQRES  38 C  543  PHE PRO LEU LEU TYR ARG GLU PRO PRO GLU ALA ILE TRP          
SEQRES  39 C  543  ALA ASP ASP VAL ASP ARG ARG VAL GLN PHE GLY ILE GLU          
SEQRES  40 C  543  SER GLY LYS LEU ARG GLY PHE LEU ARG VAL GLY ASP LEU          
SEQRES  41 C  543  VAL ILE VAL VAL THR GLY HIS ARG PRO GLY SER GLY TYR          
SEQRES  42 C  543  THR ASN ILE MET ARG VAL LEU SER ILE SER                      
SEQRES   1 D  543  MET GLU GLY PRO ALA GLY TYR LEU ARG ARG ALA SER VAL          
SEQRES   2 D  543  ALA GLN LEU THR GLN GLU LEU GLY THR ALA PHE PHE GLN          
SEQRES   3 D  543  GLN GLN GLN LEU PRO ALA ALA MET ALA ASP THR PHE LEU          
SEQRES   4 D  543  GLU HIS LEU CYS LEU LEU ASP ILE ASP SER GLU PRO VAL          
SEQRES   5 D  543  ALA ALA ARG SER THR SER ILE ILE ALA THR ILE GLY PRO          
SEQRES   6 D  543  ALA SER ARG SER VAL GLU ARG LEU LYS GLU MET ILE LYS          
SEQRES   7 D  543  ALA GLY MET ASN ILE ALA ARG LEU ASN PHE SER HIS GLY          
SEQRES   8 D  543  SER HIS GLU TYR HIS ALA GLU SER ILE ALA ASN VAL ARG          
SEQRES   9 D  543  GLU ALA VAL GLU SER PHE ALA GLY SER PRO LEU SER TYR          
SEQRES  10 D  543  ARG PRO VAL ALA ILE ALA LEU ASP THR LYS GLY PRO GLU          
SEQRES  11 D  543  ILE ARG THR GLY ILE LEU GLN GLY GLY PRO GLU SER GLU          
SEQRES  12 D  543  VAL GLU LEU VAL LYS GLY SER GLN VAL LEU VAL THR VAL          
SEQRES  13 D  543  ASP PRO ALA PHE ARG THR ARG GLY ASN ALA ASN THR VAL          
SEQRES  14 D  543  TRP VAL ASP TYR PRO ASN ILE VAL ARG VAL VAL PRO VAL          
SEQRES  15 D  543  GLY GLY ARG ILE TYR ILE ASP ASP GLY LEU ILE SER LEU          
SEQRES  16 D  543  VAL VAL GLN LYS ILE GLY PRO GLU GLY LEU VAL THR GLN          
SEQRES  17 D  543  VAL GLU ASN GLY GLY VAL LEU GLY SER ARG LYS GLY VAL          
SEQRES  18 D  543  ASN LEU PRO GLY ALA GLN VAL ASP LEU PRO GLY LEU SER          
SEQRES  19 D  543  GLU GLN ASP VAL ARG ASP LEU ARG PHE GLY VAL GLU HIS          
SEQRES  20 D  543  GLY VAL ASP ILE VAL PHE ALA SER PHE VAL ARG LYS ALA          
SEQRES  21 D  543  SER ASP VAL ALA ALA VAL ARG ALA ALA LEU GLY PRO GLU          
SEQRES  22 D  543  GLY HIS GLY ILE LYS ILE ILE SER LYS ILE GLU ASN HIS          
SEQRES  23 D  543  GLU GLY VAL LYS ARG PHE ASP GLU ILE LEU GLU VAL SER          
SEQRES  24 D  543  ASP GLY ILE MET VAL ALA ARG GLY ASP LEU GLY ILE GLU          
SEQRES  25 D  543  ILE PRO ALA GLU LYS VAL PHE LEU ALA GLN LYS MET MET          
SEQRES  26 D  543  ILE GLY ARG CYS ASN LEU ALA GLY LYS PRO VAL VAL CYS          
SEQRES  27 D  543  ALA THR GLN MET LEU GLU SER MET ILE THR LYS PRO ARG          
SEQRES  28 D  543  PRO THR ARG ALA GLU THR SER ASP VAL ALA ASN ALA VAL          
SEQRES  29 D  543  LEU ASP GLY ALA ASP CYS ILE MET LEU SER GLY GLU THR          
SEQRES  30 D  543  ALA LYS GLY ASN PHE PRO VAL GLU ALA VAL LYS MET GLN          
SEQRES  31 D  543  HIS ALA ILE ALA ARG GLU ALA GLU ALA ALA VAL TYR HIS          
SEQRES  32 D  543  ARG GLN LEU PHE GLU GLU LEU ARG ARG ALA ALA PRO LEU          
SEQRES  33 D  543  SER ARG ASP PRO THR GLU VAL THR ALA ILE GLY ALA VAL          
SEQRES  34 D  543  GLU ALA ALA PHE LYS CYS CYS ALA ALA ALA ILE ILE VAL          
SEQRES  35 D  543  LEU THR THR THR GLY ARG SER ALA GLN LEU LEU SER ARG          
SEQRES  36 D  543  TYR ARG PRO ARG ALA ALA VAL ILE ALA VAL THR ARG SER          
SEQRES  37 D  543  ALA GLN ALA ALA ARG GLN VAL HIS LEU CYS ARG GLY VAL          
SEQRES  38 D  543  PHE PRO LEU LEU TYR ARG GLU PRO PRO GLU ALA ILE TRP          
SEQRES  39 D  543  ALA ASP ASP VAL ASP ARG ARG VAL GLN PHE GLY ILE GLU          
SEQRES  40 D  543  SER GLY LYS LEU ARG GLY PHE LEU ARG VAL GLY ASP LEU          
SEQRES  41 D  543  VAL ILE VAL VAL THR GLY HIS ARG PRO GLY SER GLY TYR          
SEQRES  42 D  543  THR ASN ILE MET ARG VAL LEU SER ILE SER                      
HET    GOL  A 601      14                                                       
HET    GOL  A 602      14                                                       
HET    GOL  A 603      13                                                       
HET    GOL  A 604      14                                                       
HET    EDO  A 605      10                                                       
HET    EDO  A 606      10                                                       
HET    EDO  A 607      10                                                       
HET    GOL  B 601      13                                                       
HET    GOL  B 602      14                                                       
HET    EDO  B 603      10                                                       
HET    EDO  B 604      10                                                       
HET    GOL  C 601      14                                                       
HET    GOL  C 602      13                                                       
HET    GOL  C 603      14                                                       
HET    EDO  C 604      10                                                       
HET    EDO  C 605      10                                                       
HET    EDO  C 606      10                                                       
HET    GOL  D 601      14                                                       
HET    GOL  D 602      14                                                       
HET    GOL  D 603      14                                                       
HET    EDO  D 604      10                                                       
HET    EDO  D 605      10                                                       
HETNAM     GOL GLYCEROL                                                         
HETNAM     EDO 1,2-ETHANEDIOL                                                   
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
HETSYN     EDO ETHYLENE GLYCOL                                                  
FORMUL   5  GOL    12(C3 H8 O3)                                                 
FORMUL   9  EDO    10(C2 H6 O2)                                                 
FORMUL  27  HOH   *196(H2 O)                                                    
HELIX    1 AA1 THR A   22  GLN A   26  5                                   5    
HELIX    2 AA2 GLN A   29  ALA A   35  1                                   7    
HELIX    3 AA3 THR A   37  LEU A   44  1                                   8    
HELIX    4 AA4 GLY A   64  ARG A   68  5                                   5    
HELIX    5 AA5 SER A   69  GLY A   80  1                                  12    
HELIX    6 AA6 SER A   92  GLU A  108  1                                  17    
HELIX    7 AA7 SER A  234  HIS A  247  1                                  14    
HELIX    8 AA8 LYS A  259  GLY A  271  1                                  13    
HELIX    9 AA9 PRO A  272  HIS A  275  5                                   4    
HELIX   10 AB1 ASN A  285  ARG A  291  1                                   7    
HELIX   11 AB2 ARG A  291  SER A  299  1                                   9    
HELIX   12 AB3 ARG A  306  ILE A  313  1                                   8    
HELIX   13 AB4 PRO A  314  GLU A  316  5                                   3    
HELIX   14 AB5 LYS A  317  GLY A  333  1                                  17    
HELIX   15 AB6 LEU A  343  THR A  348  5                                   6    
HELIX   16 AB7 THR A  353  GLY A  367  1                                  15    
HELIX   17 AB8 SER A  374  LYS A  379  1                                   6    
HELIX   18 AB9 PHE A  382  ALA A  400  1                                  19    
HELIX   19 AC1 TYR A  402  ALA A  414  1                                  13    
HELIX   20 AC2 ASP A  419  CYS A  436  1                                  18    
HELIX   21 AC3 GLY A  447  ARG A  455  1                                   9    
HELIX   22 AC4 SER A  468  VAL A  475  1                                   8    
HELIX   23 AC5 HIS A  476  CYS A  478  5                                   3    
HELIX   24 AC6 ILE A  493  ARG A  512  1                                  20    
HELIX   25 AC7 GLN B   29  ALA B   35  1                                   7    
HELIX   26 AC8 THR B   37  LEU B   44  1                                   8    
HELIX   27 AC9 GLY B   64  ARG B   68  5                                   5    
HELIX   28 AD1 SER B   69  ALA B   79  1                                  11    
HELIX   29 AD2 SER B   92  GLU B  108  1                                  17    
HELIX   30 AD3 SER B  234  HIS B  247  1                                  14    
HELIX   31 AD4 LYS B  259  GLY B  271  1                                  13    
HELIX   32 AD5 PRO B  272  HIS B  275  5                                   4    
HELIX   33 AD6 ASN B  285  ARG B  291  1                                   7    
HELIX   34 AD7 ARG B  291  SER B  299  1                                   9    
HELIX   35 AD8 ARG B  306  ILE B  313  1                                   8    
HELIX   36 AD9 PRO B  314  GLU B  316  5                                   3    
HELIX   37 AE1 LYS B  317  GLY B  333  1                                  17    
HELIX   38 AE2 LEU B  343  THR B  348  5                                   6    
HELIX   39 AE3 THR B  353  GLY B  367  1                                  15    
HELIX   40 AE4 SER B  374  LYS B  379  1                                   6    
HELIX   41 AE5 PHE B  382  VAL B  401  1                                  20    
HELIX   42 AE6 TYR B  402  ALA B  414  1                                  13    
HELIX   43 AE7 ASP B  419  CYS B  436  1                                  18    
HELIX   44 AE8 GLY B  447  ARG B  455  1                                   9    
HELIX   45 AE9 SER B  468  VAL B  475  1                                   8    
HELIX   46 AF1 HIS B  476  CYS B  478  5                                   3    
HELIX   47 AF2 ILE B  493  ARG B  512  1                                  20    
HELIX   48 AF3 GLN C   29  MET C   34  1                                   6    
HELIX   49 AF4 THR C   37  LEU C   45  1                                   9    
HELIX   50 AF5 SER C   69  GLY C   80  1                                  12    
HELIX   51 AF6 SER C   92  SER C  109  1                                  18    
HELIX   52 AF7 SER C  234  HIS C  247  1                                  14    
HELIX   53 AF8 LYS C  259  LEU C  270  1                                  12    
HELIX   54 AF9 GLY C  271  HIS C  275  5                                   5    
HELIX   55 AG1 ASN C  285  ARG C  291  1                                   7    
HELIX   56 AG2 ARG C  291  SER C  299  1                                   9    
HELIX   57 AG3 ARG C  306  ILE C  313  1                                   8    
HELIX   58 AG4 PRO C  314  GLU C  316  5                                   3    
HELIX   59 AG5 LYS C  317  ALA C  332  1                                  16    
HELIX   60 AG6 LEU C  343  THR C  348  5                                   6    
HELIX   61 AG7 THR C  353  GLY C  367  1                                  15    
HELIX   62 AG8 SER C  374  LYS C  379  1                                   6    
HELIX   63 AG9 PHE C  382  VAL C  401  1                                  20    
HELIX   64 AH1 TYR C  402  ALA C  414  1                                  13    
HELIX   65 AH2 ASP C  419  CYS C  435  1                                  17    
HELIX   66 AH3 GLY C  447  ARG C  455  1                                   9    
HELIX   67 AH4 SER C  468  VAL C  475  1                                   8    
HELIX   68 AH5 HIS C  476  CYS C  478  5                                   3    
HELIX   69 AH6 ILE C  493  ARG C  512  1                                  20    
HELIX   70 AH7 ALA D   23  GLN D   27  5                                   5    
HELIX   71 AH8 GLN D   29  MET D   34  1                                   6    
HELIX   72 AH9 THR D   37  LEU D   45  1                                   9    
HELIX   73 AI1 SER D   69  GLY D   80  1                                  12    
HELIX   74 AI2 SER D   92  SER D  109  1                                  18    
HELIX   75 AI3 SER D  234  HIS D  247  1                                  14    
HELIX   76 AI4 LYS D  259  LEU D  270  1                                  12    
HELIX   77 AI5 GLY D  271  HIS D  275  5                                   5    
HELIX   78 AI6 ASN D  285  ARG D  291  1                                   7    
HELIX   79 AI7 ARG D  291  SER D  299  1                                   9    
HELIX   80 AI8 ARG D  306  ILE D  313  1                                   8    
HELIX   81 AI9 PRO D  314  GLU D  316  5                                   3    
HELIX   82 AJ1 LYS D  317  GLY D  333  1                                  17    
HELIX   83 AJ2 LEU D  343  THR D  348  5                                   6    
HELIX   84 AJ3 THR D  353  GLY D  367  1                                  15    
HELIX   85 AJ4 SER D  374  LYS D  379  1                                   6    
HELIX   86 AJ5 PHE D  382  VAL D  401  1                                  20    
HELIX   87 AJ6 TYR D  402  ALA D  414  1                                  13    
HELIX   88 AJ7 ASP D  419  CYS D  436  1                                  18    
HELIX   89 AJ8 GLY D  447  ARG D  455  1                                   9    
HELIX   90 AJ9 SER D  468  VAL D  475  1                                   8    
HELIX   91 AK1 HIS D  476  CYS D  478  5                                   3    
HELIX   92 AK2 ILE D  493  ARG D  512  1                                  20    
SHEET    1 AA1 9 SER A  58  THR A  62  0                                        
SHEET    2 AA1 9 MET A  81  ASN A  87  1  O  ILE A  83   N  ALA A  61           
SHEET    3 AA1 9 ALA A 121  ASP A 125  1  O  ALA A 123   N  ALA A  84           
SHEET    4 AA1 9 ILE A 251  ALA A 254  1  O  ILE A 251   N  LEU A 124           
SHEET    5 AA1 9 LYS A 278  ILE A 283  1  O  ILE A 280   N  VAL A 252           
SHEET    6 AA1 9 GLY A 301  ALA A 305  1  O  MET A 303   N  ILE A 283           
SHEET    7 AA1 9 VAL A 336  ALA A 339  1  O  VAL A 337   N  VAL A 304           
SHEET    8 AA1 9 CYS A 370  LEU A 373  1  O  CYS A 370   N  CYS A 338           
SHEET    9 AA1 9 SER A  58  THR A  62  1  N  ILE A  60   O  ILE A 371           
SHEET    1 AA210 VAL A 481  LEU A 485  0                                        
SHEET    2 AA210 ALA A 461  THR A 466  1  N  VAL A 462   O  PHE A 482           
SHEET    3 AA210 ALA A 439  LEU A 443  1  N  ILE A 440   O  ALA A 461           
SHEET    4 AA210 LEU A 520  THR A 525  1  O  VAL A 524   N  ILE A 441           
SHEET    5 AA210 ILE A 536  SER A 541 -1  O  ARG A 538   N  VAL A 523           
SHEET    6 AA210 ILE C 536  SER C 541 -1  O  MET C 537   N  MET A 537           
SHEET    7 AA210 LEU C 520  THR C 525 -1  N  VAL C 521   O  LEU C 540           
SHEET    8 AA210 ALA C 439  LEU C 443  1  N  ILE C 441   O  ILE C 522           
SHEET    9 AA210 ALA C 461  THR C 466  1  O  ILE C 463   N  VAL C 442           
SHEET   10 AA210 VAL C 481  LEU C 485  1  O  PHE C 482   N  VAL C 462           
SHEET    1 AA3 9 SER B  58  THR B  62  0                                        
SHEET    2 AA3 9 MET B  81  ASN B  87  1  O  ARG B  85   N  ALA B  61           
SHEET    3 AA3 9 ALA B 121  ASP B 125  1  O  ALA B 123   N  LEU B  86           
SHEET    4 AA3 9 ILE B 251  ALA B 254  1  O  ILE B 251   N  LEU B 124           
SHEET    5 AA3 9 LYS B 278  ILE B 283  1  O  LYS B 278   N  VAL B 252           
SHEET    6 AA3 9 GLY B 301  ALA B 305  1  O  MET B 303   N  SER B 281           
SHEET    7 AA3 9 VAL B 336  ALA B 339  1  O  VAL B 337   N  VAL B 304           
SHEET    8 AA3 9 CYS B 370  LEU B 373  1  O  CYS B 370   N  CYS B 338           
SHEET    9 AA3 9 SER B  58  THR B  62  1  N  ILE B  60   O  ILE B 371           
SHEET    1 AA410 VAL B 481  LEU B 485  0                                        
SHEET    2 AA410 ALA B 461  THR B 466  1  N  VAL B 462   O  PHE B 482           
SHEET    3 AA410 ALA B 439  LEU B 443  1  N  ILE B 440   O  ALA B 461           
SHEET    4 AA410 LEU B 520  THR B 525  1  O  VAL B 524   N  ILE B 441           
SHEET    5 AA410 ILE B 536  SER B 541 -1  O  ARG B 538   N  VAL B 523           
SHEET    6 AA410 ILE D 536  SER D 541 -1  O  MET D 537   N  MET B 537           
SHEET    7 AA410 LEU D 520  THR D 525 -1  N  THR D 525   O  ILE D 536           
SHEET    8 AA410 ALA D 439  LEU D 443  1  N  ILE D 441   O  ILE D 522           
SHEET    9 AA410 ALA D 461  THR D 466  1  O  ALA D 461   N  ILE D 440           
SHEET   10 AA410 VAL D 481  LEU D 485  1  O  PHE D 482   N  VAL D 462           
SHEET    1 AA5 9 SER C  58  THR C  62  0                                        
SHEET    2 AA5 9 MET C  81  ASN C  87  1  O  ASN C  82   N  ILE C  59           
SHEET    3 AA5 9 ALA C 121  ASP C 125  1  O  ALA C 121   N  ALA C  84           
SHEET    4 AA5 9 ILE C 251  ALA C 254  1  O  ILE C 251   N  LEU C 124           
SHEET    5 AA5 9 LYS C 278  ILE C 283  1  O  ILE C 280   N  VAL C 252           
SHEET    6 AA5 9 GLY C 301  ALA C 305  1  O  MET C 303   N  SER C 281           
SHEET    7 AA5 9 VAL C 336  ALA C 339  1  O  VAL C 337   N  VAL C 304           
SHEET    8 AA5 9 CYS C 370  LEU C 373  1  O  CYS C 370   N  CYS C 338           
SHEET    9 AA5 9 SER C  58  THR C  62  1  N  ILE C  60   O  ILE C 371           
SHEET    1 AA6 9 SER D  58  THR D  62  0                                        
SHEET    2 AA6 9 MET D  81  ASN D  87  1  O  ARG D  85   N  ALA D  61           
SHEET    3 AA6 9 ALA D 121  ASP D 125  1  O  ALA D 121   N  ALA D  84           
SHEET    4 AA6 9 ILE D 251  ALA D 254  1  O  PHE D 253   N  LEU D 124           
SHEET    5 AA6 9 LYS D 278  ILE D 283  1  O  ILE D 280   N  VAL D 252           
SHEET    6 AA6 9 GLY D 301  ALA D 305  1  O  MET D 303   N  ILE D 283           
SHEET    7 AA6 9 VAL D 336  ALA D 339  1  O  VAL D 337   N  VAL D 304           
SHEET    8 AA6 9 CYS D 370  LEU D 373  1  O  CYS D 370   N  CYS D 338           
SHEET    9 AA6 9 SER D  58  THR D  62  1  N  ILE D  60   O  ILE D 371           
SITE     1 AC1  5 THR A 444  THR A 445  THR A 446  SER A 449                    
SITE     2 AC1  5 GLY A 532                                                     
SITE     1 AC2  8 ARG A  85  LYS A 282  GLU A 284  ALA A 305                    
SITE     2 AC2  8 ARG A 306  GLY A 307  ASP A 308  THR A 340                    
SITE     1 AC3  4 HIS A 403  ARG A 404  ARG A 459  ARG C 411                    
SITE     1 AC4  6 HIS A 527  ARG A 528  ASN A 535  ARG C 538                    
SITE     2 AC4  6 VAL C 539  LEU C 540                                          
SITE     1 AC5  2 ASP A 293  GLU A 297                                          
SITE     1 AC6  3 LYS A 278  GLN A 451  VAL A 475                               
SITE     1 AC7  4 LYS A 323  ASP A 366  HOH A 723  HOH D 730                    
SITE     1 AC8  5 THR B 444  THR B 445  THR B 446  SER B 449                    
SITE     2 AC8  5 GLY B 532                                                     
SITE     1 AC9  8 ARG B  85  LYS B 282  GLU B 284  ALA B 305                    
SITE     2 AC9  8 ARG B 306  GLY B 307  ASP B 308  THR B 340                    
SITE     1 AD1  9 GLY B 333  LYS B 334  PRO B 335  ASP B 369                    
SITE     2 AD1  9 GLN B 451  SER B 454  ARG B 455  ARG B 457                    
SITE     3 AD1  9 CYS B 478                                                     
SITE     1 AD2  3 ARG B 267  VAL B 298  ASP B 300                               
SITE     1 AD3  3 GLU C  94  HIS D  93  GLU D  94                               
SITE     1 AD4  6 THR C 444  THR C 445  THR C 446  ARG C 448                    
SITE     2 AD4  6 SER C 449  GLY C 532                                          
SITE     1 AD5  7 ARG C  85  LYS C 282  ALA C 305  ARG C 306                    
SITE     2 AD5  7 GLY C 307  ASP C 308  THR C 340                               
SITE     1 AD6  6 ALA C  97  ILE C 100  ALA C 101  HIS C 247                    
SITE     2 AD6  6 GLU D  94  GLU D  98                                          
SITE     1 AD7  5 LEU B  42  ASN C 330  ASP C 366  LEU C 406                    
SITE     2 AD7  5 HOH C 725                                                     
SITE     1 AD8  5 LYS C 278  THR C 446  GLY C 447  GLN C 451                    
SITE     2 AD8  5 GLN C 474                                                     
SITE     1 AD9  3 ARG D  55  HIS D 391  HOH D 747                               
SITE     1 AE1  8 ARG D  85  LYS D 282  GLU D 284  ALA D 305                    
SITE     2 AE1  8 ARG D 306  GLY D 307  ASP D 308  THR D 340                    
SITE     1 AE2  5 THR D 444  THR D 445  THR D 446  SER D 449                    
SITE     2 AE2  5 GLY D 532                                                     
SITE     1 AE3  3 TRP D 494  ARG D 501  PRO D 529                               
SITE     1 AE4  5 ASN D 381  PHE D 382  PRO D 383  VAL D 384                    
SITE     2 AE4  5 GLU D 385                                                     
CRYST1  120.010  204.624  112.376  90.00  90.00  90.00 P 21 21 2    16          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.008333  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.004887  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.008899        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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