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Database: PDB
Entry: 1UUX
LinkDB: 1UUX
Original site: 1UUX 
HEADER    CHELATASE                               12-JAN-04   1UUX              
TITLE     STRUCTURE OF A MOLYBDOPTERIN-BOUND CNX1G DOMAIN LINKS                 
TITLE    2 MOLYBDENUM AND COPPER METABOLISM                                     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: MOLYBDOPTERIN BIOSYNTHESIS CNX1;                           
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: G-DOMAIN, RESIDUES 462-624;                                
COMPND   5 SYNONYM: CNX1;                                                       
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: ARABIDOPSIS THALIANA;                           
SOURCE   3 ORGANISM_COMMON: MOUSE-EAR CRESS;                                    
SOURCE   4 ORGANISM_TAXID: 3702;                                                
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: RK5206;                                    
SOURCE   8 EXPRESSION_SYSTEM_VECTOR: PQE60                                      
KEYWDS    CHELATASE, MOLYBDENUM COFACTOR BIOSYNTHESIS                           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.KUPER,A.LLAMAS,H.J.HECHT,R.R.MENDEL,G.SCHWARZ                       
REVDAT   3   13-JUL-11 1UUX    1       VERSN                                    
REVDAT   2   24-FEB-09 1UUX    1       VERSN                                    
REVDAT   1   09-AUG-04 1UUX    0                                                
JRNL        AUTH   J.KUPER,A.LLAMAS,H.J.HECHT,R.R.MENDEL,G.SCHWARZ              
JRNL        TITL   STRUCTURE OF A MOLYBDOPTERIN-BOUND CNX1G DOMAIN LINKS        
JRNL        TITL 2 MOLYBDENUM AND COPPER METABOLISM                             
JRNL        REF    NATURE                        V. 430   803 2004              
JRNL        REFN                   ISSN 0028-0836                               
JRNL        PMID   15306815                                                     
JRNL        DOI    10.1038/NATURE02681                                          
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.6  ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.1.24                                        
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) : 1.60                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 20.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 27323                          
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) : 0.165                           
REMARK   3   R VALUE            (WORKING SET) : 0.164                           
REMARK   3   FREE R VALUE                     : 0.191                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1429                            
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) : 1.60                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.64                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1946                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2430                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 108                          
REMARK   3   BIN FREE R VALUE                    : 0.2860                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1216                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 38                                      
REMARK   3   SOLVENT ATOMS            : 155                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   B VALUE TYPE : LIKELY RESIDUAL                                     
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 12.91                          
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  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.068         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.071         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.041         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 1.138         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.967                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.959                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1274 ; 0.014 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  1227 ; 0.002 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  1731 ; 1.509 ; 2.023       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  2865 ; 1.107 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   162 ; 4.972 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   210 ; 0.198 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1363 ; 0.006 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):   218 ; 0.002 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):   266 ; 0.210 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  1421 ; 0.240 ; 0.200       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):   756 ; 0.083 ; 0.200       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   122 ; 0.225 ; 0.200       
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):     5 ; 0.331 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):    66 ; 0.251 ; 0.200       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):    30 ; 0.311 ; 0.200       
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):   810 ; 1.990 ; 5.000       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1320 ; 3.174 ; 6.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   464 ; 3.840 ; 6.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   410 ; 6.115 ; 7.500       
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  : 2                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A     3        A   163                          
REMARK   3    ORIGIN FOR THE GROUP (A):  17.4400 114.3820 166.5910              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0203 T22:   0.0187                                     
REMARK   3      T33:   0.0486 T12:  -0.0087                                     
REMARK   3      T13:  -0.0042 T23:  -0.0095                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.0235 L22:   1.2645                                     
REMARK   3      L33:   1.5156 L12:  -0.2150                                     
REMARK   3      L13:   0.0823 L23:   0.4911                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0500 S12:  -0.0087 S13:   0.0964                       
REMARK   3      S21:  -0.0082 S22:   0.0377 S23:  -0.0731                       
REMARK   3      S31:  -0.0966 S32:   0.0490 S33:   0.0123                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A  1164        A  1164                          
REMARK   3    ORIGIN FOR THE GROUP (A):  29.4120 110.4060 163.4560              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1089 T22:   0.1416                                     
REMARK   3      T33:   0.1351 T12:   0.0005                                     
REMARK   3      T13:   0.0370 T23:   0.0038                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  -8.4537 L22:  15.0384                                     
REMARK   3      L33:  16.7305 L12:   8.4906                                     
REMARK   3      L13:   0.0000 L23:   0.0000                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2389 S12:   0.1571 S13:  -0.2903                       
REMARK   3      S21:   0.7018 S22:  -0.5644 S23:  -0.6346                       
REMARK   3      S31:  -0.5861 S32:   0.9708 S33:   0.3254                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : BABINET MODEL WITH MASK                              
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.40                                          
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          
REMARK   3  RIDING POSITIONS                                                    
REMARK   4                                                                      
REMARK   4 1UUX COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 12-JAN-04.                  
REMARK 100 THE PDBE ID CODE IS EBI-13124.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 15-JUL-03                          
REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
REMARK 200  PH                             : 7.80                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : MPG/DESY, HAMBURG                  
REMARK 200  BEAMLINE                       : BW6                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.05                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : CCP4 (SCALA)                       
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 28748                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.600                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 22.880                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 7.780                              
REMARK 200  R MERGE                    (I) : 0.05700                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 7.6484                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.60                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.69                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 7.78                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.39000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.910                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: AMORE                                                 
REMARK 200 STARTING MODEL: PDB ENTRY 1EAV                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS  (%): 50.4                                       
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.7                      
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 3.2 M SODIUM FORMATE ANAEROBIC           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: F 41 3 2                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y+1/2,Z+1/2                                         
REMARK 290       3555   -X+1/2,Y+1/2,-Z                                         
REMARK 290       4555   X+1/2,-Y,-Z+1/2                                         
REMARK 290       5555   Z,X,Y                                                   
REMARK 290       6555   Z+1/2,-X,-Y+1/2                                         
REMARK 290       7555   -Z,-X+1/2,Y+1/2                                         
REMARK 290       8555   -Z+1/2,X+1/2,-Y                                         
REMARK 290       9555   Y,Z,X                                                   
REMARK 290      10555   -Y+1/2,Z+1/2,-X                                         
REMARK 290      11555   Y+1/2,-Z,-X+1/2                                         
REMARK 290      12555   -Y,-Z+1/2,X+1/2                                         
REMARK 290      13555   Y+3/4,X+1/4,-Z+3/4                                      
REMARK 290      14555   -Y+1/4,-X+1/4,-Z+1/4                                    
REMARK 290      15555   Y+1/4,-X+3/4,Z+3/4                                      
REMARK 290      16555   -Y+3/4,X+3/4,Z+1/4                                      
REMARK 290      17555   X+3/4,Z+1/4,-Y+3/4                                      
REMARK 290      18555   -X+3/4,Z+3/4,Y+1/4                                      
REMARK 290      19555   -X+1/4,-Z+1/4,-Y+1/4                                    
REMARK 290      20555   X+1/4,-Z+3/4,Y+3/4                                      
REMARK 290      21555   Z+3/4,Y+1/4,-X+3/4                                      
REMARK 290      22555   Z+1/4,-Y+3/4,X+3/4                                      
REMARK 290      23555   -Z+3/4,Y+3/4,X+1/4                                      
REMARK 290      24555   -Z+1/4,-Y+1/4,-X+1/4                                    
REMARK 290      25555   X,Y+1/2,Z+1/2                                           
REMARK 290      26555   -X,-Y,Z                                                 
REMARK 290      27555   -X+1/2,Y,-Z+1/2                                         
REMARK 290      28555   X+1/2,-Y+1/2,-Z                                         
REMARK 290      29555   Z,X+1/2,Y+1/2                                           
REMARK 290      30555   Z+1/2,-X+1/2,-Y                                         
REMARK 290      31555   -Z,-X,Y                                                 
REMARK 290      32555   -Z+1/2,X,-Y+1/2                                         
REMARK 290      33555   Y,Z+1/2,X+1/2                                           
REMARK 290      34555   -Y+1/2,Z,-X+1/2                                         
REMARK 290      35555   Y+1/2,-Z+1/2,-X                                         
REMARK 290      36555   -Y,-Z,X                                                 
REMARK 290      37555   Y+3/4,X+3/4,-Z+1/4                                      
REMARK 290      38555   -Y+1/4,-X+3/4,-Z+3/4                                    
REMARK 290      39555   Y+1/4,-X+1/4,Z+1/4                                      
REMARK 290      40555   -Y+3/4,X+1/4,Z+3/4                                      
REMARK 290      41555   X+3/4,Z+3/4,-Y+1/4                                      
REMARK 290      42555   -X+3/4,Z+1/4,Y+3/4                                      
REMARK 290      43555   -X+1/4,-Z+3/4,-Y+3/4                                    
REMARK 290      44555   X+1/4,-Z+1/4,Y+1/4                                      
REMARK 290      45555   Z+3/4,Y+3/4,-X+1/4                                      
REMARK 290      46555   Z+1/4,-Y+1/4,X+1/4                                      
REMARK 290      47555   -Z+3/4,Y+1/4,X+3/4                                      
REMARK 290      48555   -Z+1/4,-Y+3/4,-X+3/4                                    
REMARK 290      49555   X+1/2,Y,Z+1/2                                           
REMARK 290      50555   -X+1/2,-Y+1/2,Z                                         
REMARK 290      51555   -X,Y+1/2,-Z+1/2                                         
REMARK 290      52555   X,-Y,-Z                                                 
REMARK 290      53555   Z+1/2,X,Y+1/2                                           
REMARK 290      54555   Z,-X,-Y                                                 
REMARK 290      55555   -Z+1/2,-X+1/2,Y                                         
REMARK 290      56555   -Z,X+1/2,-Y+1/2                                         
REMARK 290      57555   Y+1/2,Z,X+1/2                                           
REMARK 290      58555   -Y,Z+1/2,-X+1/2                                         
REMARK 290      59555   Y,-Z,-X                                                 
REMARK 290      60555   -Y+1/2,-Z+1/2,X                                         
REMARK 290      61555   Y+1/4,X+1/4,-Z+1/4                                      
REMARK 290      62555   -Y+3/4,-X+1/4,-Z+3/4                                    
REMARK 290      63555   Y+3/4,-X+3/4,Z+1/4                                      
REMARK 290      64555   -Y+1/4,X+3/4,Z+3/4                                      
REMARK 290      65555   X+1/4,Z+1/4,-Y+1/4                                      
REMARK 290      66555   -X+1/4,Z+3/4,Y+3/4                                      
REMARK 290      67555   -X+3/4,-Z+1/4,-Y+3/4                                    
REMARK 290      68555   X+3/4,-Z+3/4,Y+1/4                                      
REMARK 290      69555   Z+1/4,Y+1/4,-X+1/4                                      
REMARK 290      70555   Z+3/4,-Y+3/4,X+1/4                                      
REMARK 290      71555   -Z+1/4,Y+3/4,X+3/4                                      
REMARK 290      72555   -Z+3/4,-Y+1/4,-X+3/4                                    
REMARK 290      73555   X+1/2,Y+1/2,Z                                           
REMARK 290      74555   -X+1/2,-Y,Z+1/2                                         
REMARK 290      75555   -X,Y,-Z                                                 
REMARK 290      76555   X,-Y+1/2,-Z+1/2                                         
REMARK 290      77555   Z+1/2,X+1/2,Y                                           
REMARK 290      78555   Z,-X+1/2,-Y+1/2                                         
REMARK 290      79555   -Z+1/2,-X,Y+1/2                                         
REMARK 290      80555   -Z,X,-Y                                                 
REMARK 290      81555   Y+1/2,Z+1/2,X                                           
REMARK 290      82555   -Y,Z,-X                                                 
REMARK 290      83555   Y,-Z+1/2,-X+1/2                                         
REMARK 290      84555   -Y+1/2,-Z,X+1/2                                         
REMARK 290      85555   Y+1/4,X+3/4,-Z+3/4                                      
REMARK 290      86555   -Y+3/4,-X+3/4,-Z+1/4                                    
REMARK 290      87555   Y+3/4,-X+1/4,Z+3/4                                      
REMARK 290      88555   -Y+1/4,X+1/4,Z+1/4                                      
REMARK 290      89555   X+1/4,Z+3/4,-Y+3/4                                      
REMARK 290      90555   -X+1/4,Z+1/4,Y+1/4                                      
REMARK 290      91555   -X+3/4,-Z+3/4,-Y+1/4                                    
REMARK 290      92555   X+3/4,-Z+1/4,Y+3/4                                      
REMARK 290      93555   Z+1/4,Y+3/4,-X+3/4                                      
REMARK 290      94555   Z+3/4,-Y+1/4,X+3/4                                      
REMARK 290      95555   -Z+1/4,Y+1/4,X+1/4                                      
REMARK 290      96555   -Z+3/4,-Y+3/4,-X+1/4                                    
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       85.51700            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       85.51700            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000       85.51700            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       85.51700            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       85.51700            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000       85.51700            
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       85.51700            
REMARK 290   SMTRY2   6 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000 -1.000000  0.000000       85.51700            
REMARK 290   SMTRY1   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY2   7 -1.000000  0.000000  0.000000       85.51700            
REMARK 290   SMTRY3   7  0.000000  1.000000  0.000000       85.51700            
REMARK 290   SMTRY1   8  0.000000  0.000000 -1.000000       85.51700            
REMARK 290   SMTRY2   8  1.000000  0.000000  0.000000       85.51700            
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       85.51700            
REMARK 290   SMTRY2  10  0.000000  0.000000  1.000000       85.51700            
REMARK 290   SMTRY3  10 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  11  0.000000  1.000000  0.000000       85.51700            
REMARK 290   SMTRY2  11  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY3  11 -1.000000  0.000000  0.000000       85.51700            
REMARK 290   SMTRY1  12  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  12  0.000000  0.000000 -1.000000       85.51700            
REMARK 290   SMTRY3  12  1.000000  0.000000  0.000000       85.51700            
REMARK 290   SMTRY1  13  0.000000  1.000000  0.000000      128.27550            
REMARK 290   SMTRY2  13  1.000000  0.000000  0.000000       42.75850            
REMARK 290   SMTRY3  13  0.000000  0.000000 -1.000000      128.27550            
REMARK 290   SMTRY1  14  0.000000 -1.000000  0.000000       42.75850            
REMARK 290   SMTRY2  14 -1.000000  0.000000  0.000000       42.75850            
REMARK 290   SMTRY3  14  0.000000  0.000000 -1.000000       42.75850            
REMARK 290   SMTRY1  15  0.000000  1.000000  0.000000       42.75850            
REMARK 290   SMTRY2  15 -1.000000  0.000000  0.000000      128.27550            
REMARK 290   SMTRY3  15  0.000000  0.000000  1.000000      128.27550            
REMARK 290   SMTRY1  16  0.000000 -1.000000  0.000000      128.27550            
REMARK 290   SMTRY2  16  1.000000  0.000000  0.000000      128.27550            
REMARK 290   SMTRY3  16  0.000000  0.000000  1.000000       42.75850            
REMARK 290   SMTRY1  17  1.000000  0.000000  0.000000      128.27550            
REMARK 290   SMTRY2  17  0.000000  0.000000  1.000000       42.75850            
REMARK 290   SMTRY3  17  0.000000 -1.000000  0.000000      128.27550            
REMARK 290   SMTRY1  18 -1.000000  0.000000  0.000000      128.27550            
REMARK 290   SMTRY2  18  0.000000  0.000000  1.000000      128.27550            
REMARK 290   SMTRY3  18  0.000000  1.000000  0.000000       42.75850            
REMARK 290   SMTRY1  19 -1.000000  0.000000  0.000000       42.75850            
REMARK 290   SMTRY2  19  0.000000  0.000000 -1.000000       42.75850            
REMARK 290   SMTRY3  19  0.000000 -1.000000  0.000000       42.75850            
REMARK 290   SMTRY1  20  1.000000  0.000000  0.000000       42.75850            
REMARK 290   SMTRY2  20  0.000000  0.000000 -1.000000      128.27550            
REMARK 290   SMTRY3  20  0.000000  1.000000  0.000000      128.27550            
REMARK 290   SMTRY1  21  0.000000  0.000000  1.000000      128.27550            
REMARK 290   SMTRY2  21  0.000000  1.000000  0.000000       42.75850            
REMARK 290   SMTRY3  21 -1.000000  0.000000  0.000000      128.27550            
REMARK 290   SMTRY1  22  0.000000  0.000000  1.000000       42.75850            
REMARK 290   SMTRY2  22  0.000000 -1.000000  0.000000      128.27550            
REMARK 290   SMTRY3  22  1.000000  0.000000  0.000000      128.27550            
REMARK 290   SMTRY1  23  0.000000  0.000000 -1.000000      128.27550            
REMARK 290   SMTRY2  23  0.000000  1.000000  0.000000      128.27550            
REMARK 290   SMTRY3  23  1.000000  0.000000  0.000000       42.75850            
REMARK 290   SMTRY1  24  0.000000  0.000000 -1.000000       42.75850            
REMARK 290   SMTRY2  24  0.000000 -1.000000  0.000000       42.75850            
REMARK 290   SMTRY3  24 -1.000000  0.000000  0.000000       42.75850            
REMARK 290   SMTRY1  25  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  25  0.000000  1.000000  0.000000       85.51700            
REMARK 290   SMTRY3  25  0.000000  0.000000  1.000000       85.51700            
REMARK 290   SMTRY1  26 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  26  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3  26  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1  27 -1.000000  0.000000  0.000000       85.51700            
REMARK 290   SMTRY2  27  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3  27  0.000000  0.000000 -1.000000       85.51700            
REMARK 290   SMTRY1  28  1.000000  0.000000  0.000000       85.51700            
REMARK 290   SMTRY2  28  0.000000 -1.000000  0.000000       85.51700            
REMARK 290   SMTRY3  28  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1  29  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY2  29  1.000000  0.000000  0.000000       85.51700            
REMARK 290   SMTRY3  29  0.000000  1.000000  0.000000       85.51700            
REMARK 290   SMTRY1  30  0.000000  0.000000  1.000000       85.51700            
REMARK 290   SMTRY2  30 -1.000000  0.000000  0.000000       85.51700            
REMARK 290   SMTRY3  30  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY1  31  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY2  31 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3  31  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY1  32  0.000000  0.000000 -1.000000       85.51700            
REMARK 290   SMTRY2  32  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3  32  0.000000 -1.000000  0.000000       85.51700            
REMARK 290   SMTRY1  33  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  33  0.000000  0.000000  1.000000       85.51700            
REMARK 290   SMTRY3  33  1.000000  0.000000  0.000000       85.51700            
REMARK 290   SMTRY1  34  0.000000 -1.000000  0.000000       85.51700            
REMARK 290   SMTRY2  34  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY3  34 -1.000000  0.000000  0.000000       85.51700            
REMARK 290   SMTRY1  35  0.000000  1.000000  0.000000       85.51700            
REMARK 290   SMTRY2  35  0.000000  0.000000 -1.000000       85.51700            
REMARK 290   SMTRY3  35 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  36  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  36  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY3  36  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  37  0.000000  1.000000  0.000000      128.27550            
REMARK 290   SMTRY2  37  1.000000  0.000000  0.000000      128.27550            
REMARK 290   SMTRY3  37  0.000000  0.000000 -1.000000       42.75850            
REMARK 290   SMTRY1  38  0.000000 -1.000000  0.000000       42.75850            
REMARK 290   SMTRY2  38 -1.000000  0.000000  0.000000      128.27550            
REMARK 290   SMTRY3  38  0.000000  0.000000 -1.000000      128.27550            
REMARK 290   SMTRY1  39  0.000000  1.000000  0.000000       42.75850            
REMARK 290   SMTRY2  39 -1.000000  0.000000  0.000000       42.75850            
REMARK 290   SMTRY3  39  0.000000  0.000000  1.000000       42.75850            
REMARK 290   SMTRY1  40  0.000000 -1.000000  0.000000      128.27550            
REMARK 290   SMTRY2  40  1.000000  0.000000  0.000000       42.75850            
REMARK 290   SMTRY3  40  0.000000  0.000000  1.000000      128.27550            
REMARK 290   SMTRY1  41  1.000000  0.000000  0.000000      128.27550            
REMARK 290   SMTRY2  41  0.000000  0.000000  1.000000      128.27550            
REMARK 290   SMTRY3  41  0.000000 -1.000000  0.000000       42.75850            
REMARK 290   SMTRY1  42 -1.000000  0.000000  0.000000      128.27550            
REMARK 290   SMTRY2  42  0.000000  0.000000  1.000000       42.75850            
REMARK 290   SMTRY3  42  0.000000  1.000000  0.000000      128.27550            
REMARK 290   SMTRY1  43 -1.000000  0.000000  0.000000       42.75850            
REMARK 290   SMTRY2  43  0.000000  0.000000 -1.000000      128.27550            
REMARK 290   SMTRY3  43  0.000000 -1.000000  0.000000      128.27550            
REMARK 290   SMTRY1  44  1.000000  0.000000  0.000000       42.75850            
REMARK 290   SMTRY2  44  0.000000  0.000000 -1.000000       42.75850            
REMARK 290   SMTRY3  44  0.000000  1.000000  0.000000       42.75850            
REMARK 290   SMTRY1  45  0.000000  0.000000  1.000000      128.27550            
REMARK 290   SMTRY2  45  0.000000  1.000000  0.000000      128.27550            
REMARK 290   SMTRY3  45 -1.000000  0.000000  0.000000       42.75850            
REMARK 290   SMTRY1  46  0.000000  0.000000  1.000000       42.75850            
REMARK 290   SMTRY2  46  0.000000 -1.000000  0.000000       42.75850            
REMARK 290   SMTRY3  46  1.000000  0.000000  0.000000       42.75850            
REMARK 290   SMTRY1  47  0.000000  0.000000 -1.000000      128.27550            
REMARK 290   SMTRY2  47  0.000000  1.000000  0.000000       42.75850            
REMARK 290   SMTRY3  47  1.000000  0.000000  0.000000      128.27550            
REMARK 290   SMTRY1  48  0.000000  0.000000 -1.000000       42.75850            
REMARK 290   SMTRY2  48  0.000000 -1.000000  0.000000      128.27550            
REMARK 290   SMTRY3  48 -1.000000  0.000000  0.000000      128.27550            
REMARK 290   SMTRY1  49  1.000000  0.000000  0.000000       85.51700            
REMARK 290   SMTRY2  49  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3  49  0.000000  0.000000  1.000000       85.51700            
REMARK 290   SMTRY1  50 -1.000000  0.000000  0.000000       85.51700            
REMARK 290   SMTRY2  50  0.000000 -1.000000  0.000000       85.51700            
REMARK 290   SMTRY3  50  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1  51 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  51  0.000000  1.000000  0.000000       85.51700            
REMARK 290   SMTRY3  51  0.000000  0.000000 -1.000000       85.51700            
REMARK 290   SMTRY1  52  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  52  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3  52  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1  53  0.000000  0.000000  1.000000       85.51700            
REMARK 290   SMTRY2  53  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3  53  0.000000  1.000000  0.000000       85.51700            
REMARK 290   SMTRY1  54  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY2  54 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3  54  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY1  55  0.000000  0.000000 -1.000000       85.51700            
REMARK 290   SMTRY2  55 -1.000000  0.000000  0.000000       85.51700            
REMARK 290   SMTRY3  55  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY1  56  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY2  56  1.000000  0.000000  0.000000       85.51700            
REMARK 290   SMTRY3  56  0.000000 -1.000000  0.000000       85.51700            
REMARK 290   SMTRY1  57  0.000000  1.000000  0.000000       85.51700            
REMARK 290   SMTRY2  57  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY3  57  1.000000  0.000000  0.000000       85.51700            
REMARK 290   SMTRY1  58  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  58  0.000000  0.000000  1.000000       85.51700            
REMARK 290   SMTRY3  58 -1.000000  0.000000  0.000000       85.51700            
REMARK 290   SMTRY1  59  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  59  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY3  59 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  60  0.000000 -1.000000  0.000000       85.51700            
REMARK 290   SMTRY2  60  0.000000  0.000000 -1.000000       85.51700            
REMARK 290   SMTRY3  60  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  61  0.000000  1.000000  0.000000       42.75850            
REMARK 290   SMTRY2  61  1.000000  0.000000  0.000000       42.75850            
REMARK 290   SMTRY3  61  0.000000  0.000000 -1.000000       42.75850            
REMARK 290   SMTRY1  62  0.000000 -1.000000  0.000000      128.27550            
REMARK 290   SMTRY2  62 -1.000000  0.000000  0.000000       42.75850            
REMARK 290   SMTRY3  62  0.000000  0.000000 -1.000000      128.27550            
REMARK 290   SMTRY1  63  0.000000  1.000000  0.000000      128.27550            
REMARK 290   SMTRY2  63 -1.000000  0.000000  0.000000      128.27550            
REMARK 290   SMTRY3  63  0.000000  0.000000  1.000000       42.75850            
REMARK 290   SMTRY1  64  0.000000 -1.000000  0.000000       42.75850            
REMARK 290   SMTRY2  64  1.000000  0.000000  0.000000      128.27550            
REMARK 290   SMTRY3  64  0.000000  0.000000  1.000000      128.27550            
REMARK 290   SMTRY1  65  1.000000  0.000000  0.000000       42.75850            
REMARK 290   SMTRY2  65  0.000000  0.000000  1.000000       42.75850            
REMARK 290   SMTRY3  65  0.000000 -1.000000  0.000000       42.75850            
REMARK 290   SMTRY1  66 -1.000000  0.000000  0.000000       42.75850            
REMARK 290   SMTRY2  66  0.000000  0.000000  1.000000      128.27550            
REMARK 290   SMTRY3  66  0.000000  1.000000  0.000000      128.27550            
REMARK 290   SMTRY1  67 -1.000000  0.000000  0.000000      128.27550            
REMARK 290   SMTRY2  67  0.000000  0.000000 -1.000000       42.75850            
REMARK 290   SMTRY3  67  0.000000 -1.000000  0.000000      128.27550            
REMARK 290   SMTRY1  68  1.000000  0.000000  0.000000      128.27550            
REMARK 290   SMTRY2  68  0.000000  0.000000 -1.000000      128.27550            
REMARK 290   SMTRY3  68  0.000000  1.000000  0.000000       42.75850            
REMARK 290   SMTRY1  69  0.000000  0.000000  1.000000       42.75850            
REMARK 290   SMTRY2  69  0.000000  1.000000  0.000000       42.75850            
REMARK 290   SMTRY3  69 -1.000000  0.000000  0.000000       42.75850            
REMARK 290   SMTRY1  70  0.000000  0.000000  1.000000      128.27550            
REMARK 290   SMTRY2  70  0.000000 -1.000000  0.000000      128.27550            
REMARK 290   SMTRY3  70  1.000000  0.000000  0.000000       42.75850            
REMARK 290   SMTRY1  71  0.000000  0.000000 -1.000000       42.75850            
REMARK 290   SMTRY2  71  0.000000  1.000000  0.000000      128.27550            
REMARK 290   SMTRY3  71  1.000000  0.000000  0.000000      128.27550            
REMARK 290   SMTRY1  72  0.000000  0.000000 -1.000000      128.27550            
REMARK 290   SMTRY2  72  0.000000 -1.000000  0.000000       42.75850            
REMARK 290   SMTRY3  72 -1.000000  0.000000  0.000000      128.27550            
REMARK 290   SMTRY1  73  1.000000  0.000000  0.000000       85.51700            
REMARK 290   SMTRY2  73  0.000000  1.000000  0.000000       85.51700            
REMARK 290   SMTRY3  73  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1  74 -1.000000  0.000000  0.000000       85.51700            
REMARK 290   SMTRY2  74  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3  74  0.000000  0.000000  1.000000       85.51700            
REMARK 290   SMTRY1  75 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  75  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3  75  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1  76  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  76  0.000000 -1.000000  0.000000       85.51700            
REMARK 290   SMTRY3  76  0.000000  0.000000 -1.000000       85.51700            
REMARK 290   SMTRY1  77  0.000000  0.000000  1.000000       85.51700            
REMARK 290   SMTRY2  77  1.000000  0.000000  0.000000       85.51700            
REMARK 290   SMTRY3  77  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY1  78  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY2  78 -1.000000  0.000000  0.000000       85.51700            
REMARK 290   SMTRY3  78  0.000000 -1.000000  0.000000       85.51700            
REMARK 290   SMTRY1  79  0.000000  0.000000 -1.000000       85.51700            
REMARK 290   SMTRY2  79 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3  79  0.000000  1.000000  0.000000       85.51700            
REMARK 290   SMTRY1  80  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY2  80  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3  80  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY1  81  0.000000  1.000000  0.000000       85.51700            
REMARK 290   SMTRY2  81  0.000000  0.000000  1.000000       85.51700            
REMARK 290   SMTRY3  81  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  82  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  82  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY3  82 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  83  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  83  0.000000  0.000000 -1.000000       85.51700            
REMARK 290   SMTRY3  83 -1.000000  0.000000  0.000000       85.51700            
REMARK 290   SMTRY1  84  0.000000 -1.000000  0.000000       85.51700            
REMARK 290   SMTRY2  84  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY3  84  1.000000  0.000000  0.000000       85.51700            
REMARK 290   SMTRY1  85  0.000000  1.000000  0.000000       42.75850            
REMARK 290   SMTRY2  85  1.000000  0.000000  0.000000      128.27550            
REMARK 290   SMTRY3  85  0.000000  0.000000 -1.000000      128.27550            
REMARK 290   SMTRY1  86  0.000000 -1.000000  0.000000      128.27550            
REMARK 290   SMTRY2  86 -1.000000  0.000000  0.000000      128.27550            
REMARK 290   SMTRY3  86  0.000000  0.000000 -1.000000       42.75850            
REMARK 290   SMTRY1  87  0.000000  1.000000  0.000000      128.27550            
REMARK 290   SMTRY2  87 -1.000000  0.000000  0.000000       42.75850            
REMARK 290   SMTRY3  87  0.000000  0.000000  1.000000      128.27550            
REMARK 290   SMTRY1  88  0.000000 -1.000000  0.000000       42.75850            
REMARK 290   SMTRY2  88  1.000000  0.000000  0.000000       42.75850            
REMARK 290   SMTRY3  88  0.000000  0.000000  1.000000       42.75850            
REMARK 290   SMTRY1  89  1.000000  0.000000  0.000000       42.75850            
REMARK 290   SMTRY2  89  0.000000  0.000000  1.000000      128.27550            
REMARK 290   SMTRY3  89  0.000000 -1.000000  0.000000      128.27550            
REMARK 290   SMTRY1  90 -1.000000  0.000000  0.000000       42.75850            
REMARK 290   SMTRY2  90  0.000000  0.000000  1.000000       42.75850            
REMARK 290   SMTRY3  90  0.000000  1.000000  0.000000       42.75850            
REMARK 290   SMTRY1  91 -1.000000  0.000000  0.000000      128.27550            
REMARK 290   SMTRY2  91  0.000000  0.000000 -1.000000      128.27550            
REMARK 290   SMTRY3  91  0.000000 -1.000000  0.000000       42.75850            
REMARK 290   SMTRY1  92  1.000000  0.000000  0.000000      128.27550            
REMARK 290   SMTRY2  92  0.000000  0.000000 -1.000000       42.75850            
REMARK 290   SMTRY3  92  0.000000  1.000000  0.000000      128.27550            
REMARK 290   SMTRY1  93  0.000000  0.000000  1.000000       42.75850            
REMARK 290   SMTRY2  93  0.000000  1.000000  0.000000      128.27550            
REMARK 290   SMTRY3  93 -1.000000  0.000000  0.000000      128.27550            
REMARK 290   SMTRY1  94  0.000000  0.000000  1.000000      128.27550            
REMARK 290   SMTRY2  94  0.000000 -1.000000  0.000000       42.75850            
REMARK 290   SMTRY3  94  1.000000  0.000000  0.000000      128.27550            
REMARK 290   SMTRY1  95  0.000000  0.000000 -1.000000       42.75850            
REMARK 290   SMTRY2  95  0.000000  1.000000  0.000000       42.75850            
REMARK 290   SMTRY3  95  1.000000  0.000000  0.000000       42.75850            
REMARK 290   SMTRY1  96  0.000000  0.000000 -1.000000      128.27550            
REMARK 290   SMTRY2  96  0.000000 -1.000000  0.000000      128.27550            
REMARK 290   SMTRY3  96 -1.000000  0.000000  0.000000       42.75850            
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: TRIMERIC                          
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC                   
REMARK 350 SOFTWARE USED: PQS                                                   
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  0.000000  0.000000 -1.000000      171.03400            
REMARK 350   BIOMT2   2  1.000000  0.000000  0.000000       85.51700            
REMARK 350   BIOMT3   2  0.000000 -1.000000  0.000000      256.55100            
REMARK 350   BIOMT1   3  0.000000  1.000000  0.000000      -85.51700            
REMARK 350   BIOMT2   3  0.000000  0.000000 -1.000000      256.55100            
REMARK 350   BIOMT3   3 -1.000000  0.000000  0.000000      171.03400            
REMARK 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375      HOH A2120  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     VAL A     1                                                      
REMARK 465     PRO A     2                                                      
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   O    ASP A    68     O    HOH A  2076              2.10            
REMARK 500   O    HOH A  2037     O    HOH A  2038              2.12            
REMARK 500   O    HOH A  2082     O    HOH A  2138              2.18            
REMARK 500   O    HOH A  2102     O    HOH A  2103              2.02            
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  2048     O    HOH A  2048    75557     2.10            
REMARK 500   O    HOH A  2071     O    HOH A  2071    75557     2.01            
REMARK 500   O    HOH A  2072     O    HOH A  2076    75557     2.14            
REMARK 500   O    HOH A  2075     O    HOH A  2075    75557     2.19            
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    ASP A  24   CB  -  CG  -  OD2 ANGL. DEV. =   5.5 DEGREES          
REMARK 500    ASP A  87   CB  -  CG  -  OD2 ANGL. DEV. =   6.1 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    SER A  14      118.00   -167.64                                   
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                             CU1 A1168  CU                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 MTE A1164   S1'                                                    
REMARK 620 2 MTE A1164   S2'  92.9                                              
REMARK 620 3 HOH A2063   O    89.1 173.4                                        
REMARK 620 4 HOH A2150   O   144.8  90.8  91.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CU1 A1168                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MTE A1164                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PPI A1165                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE IMD A1166                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FMT A1167                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1EAV   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURES OF HUMAN GEPHYRIN AND                            
REMARK 900  PLANT CNX1 G DOMAINS - COMPARATIVE ANALYSIS                         
REMARK 900  AND FUNCTIONAL IMPLICATIONS                                         
REMARK 900 RELATED ID: 1O8N   RELATED DB: PDB                                   
REMARK 900  THE ACTIVE SITE OF THE MOLYBDENUM COFACTOR                          
REMARK 900  BIOSENTHETIC PROTEIN DOMAIN CNX1G                                   
REMARK 900 RELATED ID: 1O8O   RELATED DB: PDB                                   
REMARK 900  THE ACTIVE SITE OF THE MOLYBDENUM COFACTOR                          
REMARK 900  BIOSENTHETIC PROTEIN DOMAIN CNX1G                                   
REMARK 900 RELATED ID: 1O8Q   RELATED DB: PDB                                   
REMARK 900  THE ACTIVE SITE OF THE MOLYBDENUM COFACTOR                          
REMARK 900  BIOSENTHETIC PROTEIN DOMAIN CNX1G                                   
REMARK 900 RELATED ID: 1UUY   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF A MOLYBDOPTERIN-BOUND CNX1G                            
REMARK 900  DOMAIN LINKS MOLYBDENUM AND COPPER METABOLISM                       
DBREF  1UUX A    1   163  UNP    Q39054   CNX1_ARATH     462    624             
SEQRES   1 A  163  VAL PRO GLY PRO GLU TYR LYS VAL ALA ILE LEU THR VAL          
SEQRES   2 A  163  SER ASP THR VAL SER ALA GLY ALA GLY PRO ASP ARG SER          
SEQRES   3 A  163  GLY PRO ARG ALA VAL SER VAL VAL ASP SER SER SER GLU          
SEQRES   4 A  163  LYS LEU GLY GLY ALA LYS VAL VAL ALA THR ALA VAL VAL          
SEQRES   5 A  163  PRO ASP GLU VAL GLU ARG ILE LYS ASP ILE LEU GLN LYS          
SEQRES   6 A  163  TRP SER ASP VAL ASP GLU MET ASP LEU ILE LEU THR LEU          
SEQRES   7 A  163  GLY GLY THR GLY PHE THR PRO ARG ASP VAL THR PRO GLU          
SEQRES   8 A  163  ALA THR LYS LYS VAL ILE GLU ARG GLU THR PRO GLY LEU          
SEQRES   9 A  163  LEU PHE VAL MET MET GLN GLU SER LEU LYS ILE THR PRO          
SEQRES  10 A  163  PHE ALA MET LEU SER ARG SER ALA ALA GLY ILE ARG GLY          
SEQRES  11 A  163  SER THR LEU ILE ILE ASN MET PRO GLY ASN PRO ASN ALA          
SEQRES  12 A  163  VAL ALA GLU CYS MET GLU ALA LEU LEU PRO ALA LEU LYS          
SEQRES  13 A  163  HIS ALA LEU LYS GLN ILE ALA                                  
HET    CU1  A1168       1                                                       
HET    MTE  A1164      24                                                       
HET    PPI  A1165       5                                                       
HET    IMD  A1166       5                                                       
HET    FMT  A1167       3                                                       
HETNAM     CU1 COPPER (I) ION                                                   
HETNAM     MTE PHOSPHONIC ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-                     
HETNAM   2 MTE  4-OXO-3,7,8A,9,10,10A-HEXAHYDRO-4H-8-OXA-1,3,                   
HETNAM   3 MTE  9,10-TETRAAZA-ANTHRACEN-7-YLMETHYL)ESTER                        
HETNAM     PPI PROPANOIC ACID                                                   
HETNAM     IMD IMIDAZOLE                                                        
HETNAM     FMT FORMIC ACID                                                      
FORMUL   2  CU1    CU 1+                                                        
FORMUL   3  MTE    C10 H14 N5 O6 P S2                                           
FORMUL   4  PPI    C3 H6 O2                                                     
FORMUL   5  IMD    C3 H5 N2 1+                                                  
FORMUL   6  FMT    C H2 O2                                                      
FORMUL   7  HOH   *155(H2 O)                                                    
HELIX    1   1 SER A   14  ALA A   19  1                                   6    
HELIX    2   2 ARG A   25  SER A   37  1                                  13    
HELIX    3   3 GLU A   55  VAL A   69  1                                  15    
HELIX    4   4 VAL A   88  ILE A   97  1                                  10    
HELIX    5   5 THR A  101  THR A  116  1                                  16    
HELIX    6   6 PRO A  117  SER A  122  5                                   6    
HELIX    7   7 ASN A  140  ALA A  163  1                                  24    
SHEET    1  AA 6 ALA A  44  VAL A  52  0                                        
SHEET    2  AA 6 TYR A   6  VAL A  13  1  O  TYR A   6   N  LYS A  45           
SHEET    3  AA 6 LEU A  74  LEU A  78  1  O  LEU A  74   N  ALA A   9           
SHEET    4  AA 6 THR A 132  MET A 137  1  O  LEU A 133   N  ILE A  75           
SHEET    5  AA 6 ALA A 126  ARG A 129 -1  O  GLY A 127   N  ILE A 134           
SHEET    6  AA 6 ARG A  99  GLU A 100 -1  O  ARG A  99   N  ILE A 128           
LINK        CU   CU1 A1168                 S1' MTE A1164     1555   1555  2.26  
LINK        CU   CU1 A1168                 S2' MTE A1164     1555   1555  2.28  
LINK        CU   CU1 A1168                 O   HOH A2063     1555  35466  2.53  
LINK        CU   CU1 A1168                 O   HOH A2150     1555  35466  2.58  
SITE     1 AC1  4 GLN A 161  MTE A1164  HOH A2063  HOH A2150                    
SITE     1 AC2 17 GLY A  79  GLY A  80  THR A  81  GLY A  82                    
SITE     2 AC2 17 ASP A  87  SER A 112  PHE A 118  ALA A 119                    
SITE     3 AC2 17 PRO A 138  GLY A 139  ASN A 140  ALA A 143                    
SITE     4 AC2 17 GLU A 146  GLN A 161  CU1 A1168  HOH A2096                    
SITE     5 AC2 17 HOH A2153                                                     
SITE     1 AC3  6 GLY A  20  GLY A  22  PRO A  23  ILE A  62                    
SITE     2 AC3  6 LYS A  65  TRP A  66                                          
SITE     1 AC4  3 LEU A 105  PHE A 106  FMT A1167                               
SITE     1 AC5  5 PRO A 102  LEU A 105  IMD A1166  HOH A2154                    
SITE     2 AC5  5 HOH A2155                                                     
CRYST1  171.034  171.034  171.034  90.00  90.00  90.00 F 41 3 2     96          
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      0.005847  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.005847  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.005847        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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