GenomeNet

Database: PDB
Entry: 4ZAF
LinkDB: 4ZAF
Original site: 4ZAF 
HEADER    LYASE                                   13-APR-15   4ZAF              
TITLE     STRUCTURE OF UBIX IN COMPLEX WITH OXIDISED FMN AND DIMETHYLALLYL      
TITLE    2 MONOPHOSPHATE                                                        
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PROBABLE AROMATIC ACID DECARBOXYLASE;                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 EC: 4.1.1.-;                                                         
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA;                         
SOURCE   3 ORGANISM_TAXID: 287;                                                 
SOURCE   4 GENE: PA4019;                                                        
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    PRENYL TRANSFERASE, FLAVIN BINDING, UBIX, LYASE                       
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.D.WHITE,D.LEYS                                                      
REVDAT   3   30-AUG-17 4ZAF    1       LINK                                     
REVDAT   2   01-JUL-15 4ZAF    1       JRNL                                     
REVDAT   1   17-JUN-15 4ZAF    0                                                
JRNL        AUTH   M.D.WHITE,K.A.PAYNE,K.FISHER,S.A.MARSHALL,D.PARKER,          
JRNL        AUTH 2 N.J.RATTRAY,D.K.TRIVEDI,R.GOODACRE,S.E.RIGBY,N.S.SCRUTTON,   
JRNL        AUTH 3 S.HAY,D.LEYS                                                 
JRNL        TITL   UBIX IS A FLAVIN PRENYLTRANSFERASE REQUIRED FOR BACTERIAL    
JRNL        TITL 2 UBIQUINONE BIOSYNTHESIS.                                     
JRNL        REF    NATURE                        V. 522   497 2015              
JRNL        REFN                   ESSN 1476-4687                               
JRNL        PMID   26083743                                                     
JRNL        DOI    10.1038/NATURE14559                                          
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.71 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.8.0073                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.71                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 70.95                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 24314                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.139                           
REMARK   3   R VALUE            (WORKING SET) : 0.137                           
REMARK   3   FREE R VALUE                     : 0.172                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1295                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.71                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.76                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1773                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 99.95                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2110                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 88                           
REMARK   3   BIN FREE R VALUE                    : 0.2380                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1546                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 54                                      
REMARK   3   SOLVENT ATOMS            : 139                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 23.42                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.00000                                              
REMARK   3    B22 (A**2) : 0.00000                                              
REMARK   3    B33 (A**2) : 0.00000                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.078         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.082         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.057         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 1.770         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.978                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.968                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1712 ; 0.025 ; 0.020       
REMARK   3   BOND LENGTHS OTHERS               (A):  1652 ; 0.002 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  2342 ; 2.119 ; 2.001       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  3795 ; 0.996 ; 3.006       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   225 ; 6.202 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    67 ;38.353 ;23.881       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   270 ;11.893 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    13 ;18.205 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   268 ; 0.285 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1967 ; 0.016 ; 0.021       
REMARK   3   GENERAL PLANES OTHERS             (A):   375 ; 0.002 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):   871 ; 2.257 ; 2.093       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):   872 ; 2.256 ; 2.094       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1094 ; 3.054 ; 3.117       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  1095 ; 3.053 ; 3.118       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   841 ; 3.472 ; 2.460       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):   836 ; 3.461 ; 2.454       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  1242 ; 5.161 ; 3.540       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  2075 ; 6.489 ;18.551       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  2076 ; 6.488 ;18.559       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS                                                           
REMARK   4                                                                      
REMARK   4 4ZAF COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 13-APR-15.                  
REMARK 100 THE DEPOSITION ID IS D_1000208934.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 12-JUL-14                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : DIAMOND                            
REMARK 200  BEAMLINE                       : I03                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.98                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : PSI PILATUS 6M                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XIA2                               
REMARK 200  DATA SCALING SOFTWARE          : XIA2                               
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 24314                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.710                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 70.950                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 6.700                              
REMARK 200  R MERGE                    (I) : 0.02700                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 18.7000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.71                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.75                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.29800                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.800                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: FOURIER SYNTHESIS            
REMARK 200 SOFTWARE USED: REFMAC                                                
REMARK 200 STARTING MODEL: THIS STRUCTURE WAS SOLVED USING DIFFERENCE FOURIER   
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 53.75                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.66                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 12% PEG 3350, 150MM SODIUM               
REMARK 280  THIOCYANATE, AND 100MM TRIS PH 7.2, VAPOR DIFFUSION, SITTING        
REMARK 280  DROP, TEMPERATURE 297K                                              
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: F 2 3                            
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,Y,-Z                                                 
REMARK 290       4555   X,-Y,-Z                                                 
REMARK 290       5555   Z,X,Y                                                   
REMARK 290       6555   Z,-X,-Y                                                 
REMARK 290       7555   -Z,-X,Y                                                 
REMARK 290       8555   -Z,X,-Y                                                 
REMARK 290       9555   Y,Z,X                                                   
REMARK 290      10555   -Y,Z,-X                                                 
REMARK 290      11555   Y,-Z,-X                                                 
REMARK 290      12555   -Y,-Z,X                                                 
REMARK 290      13555   X,Y+1/2,Z+1/2                                           
REMARK 290      14555   -X,-Y+1/2,Z+1/2                                         
REMARK 290      15555   -X,Y+1/2,-Z+1/2                                         
REMARK 290      16555   X,-Y+1/2,-Z+1/2                                         
REMARK 290      17555   Z,X+1/2,Y+1/2                                           
REMARK 290      18555   Z,-X+1/2,-Y+1/2                                         
REMARK 290      19555   -Z,-X+1/2,Y+1/2                                         
REMARK 290      20555   -Z,X+1/2,-Y+1/2                                         
REMARK 290      21555   Y,Z+1/2,X+1/2                                           
REMARK 290      22555   -Y,Z+1/2,-X+1/2                                         
REMARK 290      23555   Y,-Z+1/2,-X+1/2                                         
REMARK 290      24555   -Y,-Z+1/2,X+1/2                                         
REMARK 290      25555   X+1/2,Y,Z+1/2                                           
REMARK 290      26555   -X+1/2,-Y,Z+1/2                                         
REMARK 290      27555   -X+1/2,Y,-Z+1/2                                         
REMARK 290      28555   X+1/2,-Y,-Z+1/2                                         
REMARK 290      29555   Z+1/2,X,Y+1/2                                           
REMARK 290      30555   Z+1/2,-X,-Y+1/2                                         
REMARK 290      31555   -Z+1/2,-X,Y+1/2                                         
REMARK 290      32555   -Z+1/2,X,-Y+1/2                                         
REMARK 290      33555   Y+1/2,Z,X+1/2                                           
REMARK 290      34555   -Y+1/2,Z,-X+1/2                                         
REMARK 290      35555   Y+1/2,-Z,-X+1/2                                         
REMARK 290      36555   -Y+1/2,-Z,X+1/2                                         
REMARK 290      37555   X+1/2,Y+1/2,Z                                           
REMARK 290      38555   -X+1/2,-Y+1/2,Z                                         
REMARK 290      39555   -X+1/2,Y+1/2,-Z                                         
REMARK 290      40555   X+1/2,-Y+1/2,-Z                                         
REMARK 290      41555   Z+1/2,X+1/2,Y                                           
REMARK 290      42555   Z+1/2,-X+1/2,-Y                                         
REMARK 290      43555   -Z+1/2,-X+1/2,Y                                         
REMARK 290      44555   -Z+1/2,X+1/2,-Y                                         
REMARK 290      45555   Y+1/2,Z+1/2,X                                           
REMARK 290      46555   -Y+1/2,Z+1/2,-X                                         
REMARK 290      47555   Y+1/2,-Z+1/2,-X                                         
REMARK 290      48555   -Y+1/2,-Z+1/2,X                                         
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        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY2   5  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY1   6  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY2   6 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY1   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY2   7 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY2   8  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY1   9  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   9  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY3   9  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  10  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  10  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY3  10 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  11  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  11  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY3  11 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  12  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  12  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY3  12  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  13  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  13  0.000000  1.000000  0.000000       70.95000            
REMARK 290   SMTRY3  13  0.000000  0.000000  1.000000       70.95000            
REMARK 290   SMTRY1  14 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  14  0.000000 -1.000000  0.000000       70.95000            
REMARK 290   SMTRY3  14  0.000000  0.000000  1.000000       70.95000            
REMARK 290   SMTRY1  15 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  15  0.000000  1.000000  0.000000       70.95000            
REMARK 290   SMTRY3  15  0.000000  0.000000 -1.000000       70.95000            
REMARK 290   SMTRY1  16  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  16  0.000000 -1.000000  0.000000       70.95000            
REMARK 290   SMTRY3  16  0.000000  0.000000 -1.000000       70.95000            
REMARK 290   SMTRY1  17  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY2  17  1.000000  0.000000  0.000000       70.95000            
REMARK 290   SMTRY3  17  0.000000  1.000000  0.000000       70.95000            
REMARK 290   SMTRY1  18  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY2  18 -1.000000  0.000000  0.000000       70.95000            
REMARK 290   SMTRY3  18  0.000000 -1.000000  0.000000       70.95000            
REMARK 290   SMTRY1  19  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY2  19 -1.000000  0.000000  0.000000       70.95000            
REMARK 290   SMTRY3  19  0.000000  1.000000  0.000000       70.95000            
REMARK 290   SMTRY1  20  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY2  20  1.000000  0.000000  0.000000       70.95000            
REMARK 290   SMTRY3  20  0.000000 -1.000000  0.000000       70.95000            
REMARK 290   SMTRY1  21  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  21  0.000000  0.000000  1.000000       70.95000            
REMARK 290   SMTRY3  21  1.000000  0.000000  0.000000       70.95000            
REMARK 290   SMTRY1  22  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  22  0.000000  0.000000  1.000000       70.95000            
REMARK 290   SMTRY3  22 -1.000000  0.000000  0.000000       70.95000            
REMARK 290   SMTRY1  23  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  23  0.000000  0.000000 -1.000000       70.95000            
REMARK 290   SMTRY3  23 -1.000000  0.000000  0.000000       70.95000            
REMARK 290   SMTRY1  24  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  24  0.000000  0.000000 -1.000000       70.95000            
REMARK 290   SMTRY3  24  1.000000  0.000000  0.000000       70.95000            
REMARK 290   SMTRY1  25  1.000000  0.000000  0.000000       70.95000            
REMARK 290   SMTRY2  25  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3  25  0.000000  0.000000  1.000000       70.95000            
REMARK 290   SMTRY1  26 -1.000000  0.000000  0.000000       70.95000            
REMARK 290   SMTRY2  26  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3  26  0.000000  0.000000  1.000000       70.95000            
REMARK 290   SMTRY1  27 -1.000000  0.000000  0.000000       70.95000            
REMARK 290   SMTRY2  27  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3  27  0.000000  0.000000 -1.000000       70.95000            
REMARK 290   SMTRY1  28  1.000000  0.000000  0.000000       70.95000            
REMARK 290   SMTRY2  28  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3  28  0.000000  0.000000 -1.000000       70.95000            
REMARK 290   SMTRY1  29  0.000000  0.000000  1.000000       70.95000            
REMARK 290   SMTRY2  29  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3  29  0.000000  1.000000  0.000000       70.95000            
REMARK 290   SMTRY1  30  0.000000  0.000000  1.000000       70.95000            
REMARK 290   SMTRY2  30 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3  30  0.000000 -1.000000  0.000000       70.95000            
REMARK 290   SMTRY1  31  0.000000  0.000000 -1.000000       70.95000            
REMARK 290   SMTRY2  31 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3  31  0.000000  1.000000  0.000000       70.95000            
REMARK 290   SMTRY1  32  0.000000  0.000000 -1.000000       70.95000            
REMARK 290   SMTRY2  32  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3  32  0.000000 -1.000000  0.000000       70.95000            
REMARK 290   SMTRY1  33  0.000000  1.000000  0.000000       70.95000            
REMARK 290   SMTRY2  33  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY3  33  1.000000  0.000000  0.000000       70.95000            
REMARK 290   SMTRY1  34  0.000000 -1.000000  0.000000       70.95000            
REMARK 290   SMTRY2  34  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY3  34 -1.000000  0.000000  0.000000       70.95000            
REMARK 290   SMTRY1  35  0.000000  1.000000  0.000000       70.95000            
REMARK 290   SMTRY2  35  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY3  35 -1.000000  0.000000  0.000000       70.95000            
REMARK 290   SMTRY1  36  0.000000 -1.000000  0.000000       70.95000            
REMARK 290   SMTRY2  36  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY3  36  1.000000  0.000000  0.000000       70.95000            
REMARK 290   SMTRY1  37  1.000000  0.000000  0.000000       70.95000            
REMARK 290   SMTRY2  37  0.000000  1.000000  0.000000       70.95000            
REMARK 290   SMTRY3  37  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1  38 -1.000000  0.000000  0.000000       70.95000            
REMARK 290   SMTRY2  38  0.000000 -1.000000  0.000000       70.95000            
REMARK 290   SMTRY3  38  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1  39 -1.000000  0.000000  0.000000       70.95000            
REMARK 290   SMTRY2  39  0.000000  1.000000  0.000000       70.95000            
REMARK 290   SMTRY3  39  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1  40  1.000000  0.000000  0.000000       70.95000            
REMARK 290   SMTRY2  40  0.000000 -1.000000  0.000000       70.95000            
REMARK 290   SMTRY3  40  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1  41  0.000000  0.000000  1.000000       70.95000            
REMARK 290   SMTRY2  41  1.000000  0.000000  0.000000       70.95000            
REMARK 290   SMTRY3  41  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY1  42  0.000000  0.000000  1.000000       70.95000            
REMARK 290   SMTRY2  42 -1.000000  0.000000  0.000000       70.95000            
REMARK 290   SMTRY3  42  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY1  43  0.000000  0.000000 -1.000000       70.95000            
REMARK 290   SMTRY2  43 -1.000000  0.000000  0.000000       70.95000            
REMARK 290   SMTRY3  43  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY1  44  0.000000  0.000000 -1.000000       70.95000            
REMARK 290   SMTRY2  44  1.000000  0.000000  0.000000       70.95000            
REMARK 290   SMTRY3  44  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY1  45  0.000000  1.000000  0.000000       70.95000            
REMARK 290   SMTRY2  45  0.000000  0.000000  1.000000       70.95000            
REMARK 290   SMTRY3  45  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  46  0.000000 -1.000000  0.000000       70.95000            
REMARK 290   SMTRY2  46  0.000000  0.000000  1.000000       70.95000            
REMARK 290   SMTRY3  46 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  47  0.000000  1.000000  0.000000       70.95000            
REMARK 290   SMTRY2  47  0.000000  0.000000 -1.000000       70.95000            
REMARK 290   SMTRY3  47 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  48  0.000000 -1.000000  0.000000       70.95000            
REMARK 290   SMTRY2  48  0.000000  0.000000 -1.000000       70.95000            
REMARK 290   SMTRY3  48  1.000000  0.000000  0.000000        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: DODECAMERIC                       
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DODECAMERIC                
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 71860 ANGSTROM**2                         
REMARK 350 SURFACE AREA OF THE COMPLEX: 68830 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -413.0 KCAL/MOL                       
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
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 350   BIOMT1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 350   BIOMT1   4  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 350   BIOMT1   5  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT2   5  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT3   5  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT1   6  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT2   6 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT3   6  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT1   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 350   BIOMT2   7 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT3   7  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT1   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 350   BIOMT2   8  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT3   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT1   9  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT2   9  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT3   9  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT1  10  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT2  10  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT3  10 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT1  11  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT2  11  0.000000  0.000000 -1.000000        0.00000            
REMARK 350   BIOMT3  11 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT1  12  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT2  12  0.000000  0.000000 -1.000000        0.00000            
REMARK 350   BIOMT3  12  1.000000  0.000000  0.000000        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 501  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 518  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 521  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 532  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     ASP A   208                                                      
REMARK 465     GLU A   209                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     SER A 207    OG                                                  
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   NH2  ARG A   185     O    HOH A   401              1.62            
REMARK 500   OD1  ASP A   125     O    HOH A   402              1.71            
REMARK 500   OD1  ASN A   117     O    HOH A   403              1.96            
REMARK 500   NE2  GLN A    81     O    HOH A   404              2.13            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH A   413     O    HOH A   466     3555     1.70            
REMARK 500   O    HOH A   403     O    HOH A   474    11555     2.15            
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    GLU A  49   CD    GLU A  49   OE1     0.069                       
REMARK 500    LEU A 205   C     LEU A 205   O       0.133                       
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    MET A  61   CG  -  SD  -  CE  ANGL. DEV. =  10.0 DEGREES          
REMARK 500    ARG A 122   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.9 DEGREES          
REMARK 500    ARG A 139   NE  -  CZ  -  NH1 ANGL. DEV. =   6.3 DEGREES          
REMARK 500    ARG A 139   NE  -  CZ  -  NH2 ANGL. DEV. =  -4.6 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    CYS A 116       51.50     38.54                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                               K A 307   K                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HOH A 539   O                                                      
REMARK 620 2 HOH A 404   O   113.9                                              
REMARK 620 3 HOH A 469   O   140.2 105.8                                        
REMARK 620 N                    1     2                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 4LR A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue FMN A 302                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SCN A 303                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SCN A 304                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SCN A 305                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SCN A 306                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue K A 307                   
DBREF  4ZAF A    1   209  UNP    Q9HX08   PAAD_PSEAE       1    209             
SEQRES   1 A  209  MET SER GLY PRO GLU ARG ILE THR LEU ALA MET THR GLY          
SEQRES   2 A  209  ALA SER GLY ALA GLN TYR GLY LEU ARG LEU LEU ASP CYS          
SEQRES   3 A  209  LEU VAL GLN GLU GLU ARG GLU VAL HIS PHE LEU ILE SER          
SEQRES   4 A  209  LYS ALA ALA GLN LEU VAL MET ALA THR GLU THR ASP VAL          
SEQRES   5 A  209  ALA LEU PRO ALA LYS PRO GLN ALA MET GLN ALA PHE LEU          
SEQRES   6 A  209  THR GLU TYR CYS GLY ALA ALA ALA GLY GLN ILE ARG VAL          
SEQRES   7 A  209  PHE GLY GLN ASN ASP TRP MET ALA PRO PRO ALA SER GLY          
SEQRES   8 A  209  SER SER ALA PRO ASN ALA MET VAL ILE CYS PRO CYS SER          
SEQRES   9 A  209  THR GLY THR LEU SER ALA VAL ALA THR GLY ALA CYS ASN          
SEQRES  10 A  209  ASN LEU ILE GLU ARG ALA ALA ASP VAL ALA LEU LYS GLU          
SEQRES  11 A  209  ARG ARG PRO LEU VAL LEU VAL PRO ARG GLU ALA PRO PHE          
SEQRES  12 A  209  SER SER ILE HIS LEU GLU ASN MET LEU LYS LEU SER ASN          
SEQRES  13 A  209  LEU GLY ALA VAL ILE LEU PRO ALA ALA PRO GLY PHE TYR          
SEQRES  14 A  209  HIS GLN PRO GLN SER VAL GLU ASP LEU VAL ASP PHE VAL          
SEQRES  15 A  209  VAL ALA ARG ILE LEU ASN THR LEU GLY ILE PRO GLN ASP          
SEQRES  16 A  209  MET LEU PRO ARG TRP GLY GLU GLN HIS LEU VAL SER ASP          
SEQRES  17 A  209  GLU                                                          
HET    4LR  A 301      10                                                       
HET    FMN  A 302      31                                                       
HET    SCN  A 303       3                                                       
HET    SCN  A 304       3                                                       
HET    SCN  A 305       3                                                       
HET    SCN  A 306       3                                                       
HET      K  A 307       1                                                       
HETNAM     4LR DIMETHYLALLYL MONOPHOSPHATE                                      
HETNAM     FMN FLAVIN MONONUCLEOTIDE                                            
HETNAM     SCN THIOCYANATE ION                                                  
HETNAM       K POTASSIUM ION                                                    
HETSYN     FMN RIBOFLAVIN MONOPHOSPHATE                                         
FORMUL   2  4LR    C5 H11 O4 P                                                  
FORMUL   3  FMN    C17 H21 N4 O9 P                                              
FORMUL   4  SCN    4(C N S 1-)                                                  
FORMUL   8    K    K 1+                                                         
FORMUL   9  HOH   *139(H2 O)                                                    
HELIX    1 AA1 GLY A   16  GLU A   30  1                                  15    
HELIX    2 AA2 SER A   39  THR A   50  1                                  12    
HELIX    3 AA3 LYS A   57  GLY A   70  1                                  14    
HELIX    4 AA4 ALA A   86  SER A   90  5                                   5    
HELIX    5 AA5 SER A  104  GLY A  114  1                                  11    
HELIX    6 AA6 ASN A  118  ARG A  131  1                                  14    
HELIX    7 AA7 SER A  144  LEU A  157  1                                  14    
HELIX    8 AA8 SER A  174  GLY A  191  1                                  18    
SHEET    1 AA1 6 ILE A  76  VAL A  78  0                                        
SHEET    2 AA1 6 GLU A  33  ILE A  38  1  N  VAL A  34   O  ARG A  77           
SHEET    3 AA1 6 ARG A   6  MET A  11  1  N  ILE A   7   O  HIS A  35           
SHEET    4 AA1 6 ALA A  97  CYS A 103  1  O  ALA A  97   N  THR A   8           
SHEET    5 AA1 6 LEU A 134  PRO A 138  1  O  VAL A 135   N  ILE A 100           
SHEET    6 AA1 6 VAL A 160  ILE A 161  1  O  VAL A 160   N  LEU A 136           
LINK         K     K A 307                 O   HOH A 539     1555   1555  2.38  
LINK         K     K A 307                 O   HOH A 404     1555   1555  2.70  
LINK         S   SCN A 303                 S   SCN A 304     1555   9555  2.04  
LINK         K     K A 307                 O   HOH A 469     1555   3555  3.48  
CISPEP   1 CYS A  101    PRO A  102          0        -4.91                     
CISPEP   2 ALA A  141    PRO A  142          0       -13.43                     
SITE     1 AC1 13 TRP A  84  ALA A  89  SER A  90  GLY A  91                    
SITE     2 AC1 13 ARG A 122  LYS A 129  ARG A 139  GLU A 140                    
SITE     3 AC1 13 TYR A 169  ARG A 185  TRP A 200  FMN A 302                    
SITE     4 AC1 13 HOH A 435                                                     
SITE     1 AC2 20 THR A  12  GLY A  13  ALA A  14  SER A  15                    
SITE     2 AC2 20 SER A  39  ALA A  41  TRP A  84  SER A 104                    
SITE     3 AC2 20 THR A 105  THR A 107  CYS A 116  ARG A 122                    
SITE     4 AC2 20 ARG A 139  GLU A 140  4LR A 301  HOH A 434                    
SITE     5 AC2 20 HOH A 450  HOH A 463  HOH A 466  HOH A 469                    
SITE     1 AC3  1 SCN A 304                                                     
SITE     1 AC4  4 ASN A  96  ALA A  97  PRO A 133  SCN A 303                    
SITE     1 AC5  5 THR A  66  GLU A  67  ALA A  71  GLN A 203                    
SITE     2 AC5  5 HOH A 485                                                     
SITE     1 AC6  3 ARG A 131  HOH A 428  HOH A 530                               
SITE     1 AC7  3 LYS A  40  HOH A 404  HOH A 539                               
CRYST1  141.900  141.900  141.900  90.00  90.00  90.00 F 2 3        48          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.007047  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.007047  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007047        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system