GenomeNet

Database: PDB
Entry: 4P3Q
LinkDB: 4P3Q
Original site: 4P3Q 
HEADER    OXIDOREDUCTASE                          10-MAR-14   4P3Q              
TITLE     ROOM-TEMPERATURE WT DHFR, TIME-AVERAGED ENSEMBLE                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: DIHYDROFOLATE REDUCTASE;                                   
COMPND   3 CHAIN: A;                                                            
COMPND   4 EC: 1.5.1.3;                                                         
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;                               
SOURCE   3 ORGANISM_TAXID: 316385;                                              
SOURCE   4 STRAIN: K12 / DH10B;                                                 
SOURCE   5 GENE: FOLA, ECDH10B_0049;                                            
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    ROSSMANN FOLD, OXIDOREDUCTASE                                         
EXPDTA    X-RAY DIFFRACTION                                                     
NUMMDL    167                                                                   
AUTHOR    D.A.KEEDY,H.VAN DEN BEDEM,J.S.FRASER                                  
REVDAT   6   27-DEC-23 4P3Q    1       LINK                                     
REVDAT   5   22-NOV-17 4P3Q    1       COMPND REMARK                            
REVDAT   4   10-AUG-16 4P3Q    1       REMARK                                   
REVDAT   3   12-NOV-14 4P3Q    1       KEYWDS                                   
REVDAT   2   25-JUN-14 4P3Q    1       JRNL                                     
REVDAT   1   14-MAY-14 4P3Q    0                                                
JRNL        AUTH   D.A.KEEDY,H.VAN DEN BEDEM,D.A.SIVAK,G.A.PETSKO,D.RINGE,      
JRNL        AUTH 2 M.A.WILSON,J.S.FRASER                                        
JRNL        TITL   CRYSTAL CRYOCOOLING DISTORTS CONFORMATIONAL HETEROGENEITY IN 
JRNL        TITL 2 A MODEL MICHAELIS COMPLEX OF DHFR.                           
JRNL        REF    STRUCTURE                     V.  22   899 2014              
JRNL        REFN                   ISSN 1878-4186                               
JRNL        PMID   24882744                                                     
JRNL        DOI    10.1016/J.STR.2014.04.016                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.35 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.ENSEMBLE_REFINEMENT: 1.8.4_1496)      
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.35                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 41.34                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 91.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 31890                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.120                           
REMARK   3   R VALUE            (WORKING SET) : 0.118                           
REMARK   3   FREE R VALUE                     : 0.153                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.080                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1620                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 41.3629 -  3.0923    1.00     2943   159  0.1293 0.1555        
REMARK   3     2  3.0923 -  2.4545    1.00     2818   139  0.1171 0.1514        
REMARK   3     3  2.4545 -  2.1443    1.00     2748   162  0.1028 0.1389        
REMARK   3     4  2.1443 -  1.9482    0.99     2766   131  0.0963 0.1389        
REMARK   3     5  1.9482 -  1.8086    0.99     2679   159  0.0926 0.1207        
REMARK   3     6  1.8086 -  1.7020    0.99     2705   146  0.1011 0.1424        
REMARK   3     7  1.7020 -  1.6167    0.98     2692   147  0.1153 0.1681        
REMARK   3     8  1.6167 -  1.5463    0.98     2654   145  0.1214 0.1666        
REMARK   3     9  1.5463 -  1.4868    0.98     2668   146  0.1292 0.1777        
REMARK   3    10  1.4868 -  1.4355    0.94     2519   138  0.1607 0.1917        
REMARK   3    11  1.4355 -  1.3906    0.67     1818    83  0.1946 0.2343        
REMARK   3    12  1.3906 -  1.3509    0.46     1260    65  0.2111 0.2688        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.00                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.080            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 14.400           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.066           NULL                                  
REMARK   3   ANGLE     :  4.072           NULL                                  
REMARK   3   CHIRALITY :  0.116           NULL                                  
REMARK   3   PLANARITY :  0.012           NULL                                  
REMARK   3   DIHEDRAL  : 19.080           NULL                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4P3Q COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 10-MAR-14.                  
REMARK 100 THE DEPOSITION ID IS D_1000200641.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 20-AUG-11                          
REMARK 200  TEMPERATURE           (KELVIN) : 273                                
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALS                                
REMARK 200  BEAMLINE                       : 8.3.1                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.953724                           
REMARK 200  MONOCHROMATOR                  : KOHZU DUAL DOUBLE CRYSTAL          
REMARK 200                                   MONOCHROMATOR                      
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 31891                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.350                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 91.6                               
REMARK 200  DATA REDUNDANCY                : 7.600                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 21.7000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.35                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.40                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 48.7                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 42.61                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.14                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 100MM HEPES PH 7.5, 21% PEG8000, 200MM   
REMARK 280  MGCL2, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K              
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       17.16000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       49.45500            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       22.75500            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       49.45500            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       17.16000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       22.75500            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
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 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  4 GLU A 154   CB    GLU A 154   CG      0.119                       
REMARK 500  6 VAL A  10   CB    VAL A  10   CG2    -0.167                       
REMARK 500  6 GLU A 101   CB    GLU A 101   CG     -0.114                       
REMARK 500  6 CYS A 152   CB    CYS A 152   SG      0.171                       
REMARK 500  7 TYR A 128   CB    TYR A 128   CG     -0.091                       
REMARK 500  8 GLU A 101   CB    GLU A 101   CG     -0.136                       
REMARK 500 14 GLU A 118   CB    GLU A 118   CG      0.150                       
REMARK 500 17 GLU A 101   CB    GLU A 101   CG      0.122                       
REMARK 500 18 GLU A 139   CB    GLU A 139   CG      0.128                       
REMARK 500 20 GLU A  17   CG    GLU A  17   CD     -0.102                       
REMARK 500 21 PRO A  21   CA    PRO A  21   C       0.145                       
REMARK 500 29 LYS A  38   CE    LYS A  38   NZ     -0.164                       
REMARK 500 29 GLU A 120   CB    GLU A 120   CG      0.145                       
REMARK 500 29 GLU A 120   CG    GLU A 120   CD      0.110                       
REMARK 500 30 CYS A  85   CB    CYS A  85   SG     -0.104                       
REMARK 500 31 LYS A  76   CE    LYS A  76   NZ      0.154                       
REMARK 500 31 GLU A 101   CB    GLU A 101   CG      0.117                       
REMARK 500 32 GLU A  17   CB    GLU A  17   CG      0.189                       
REMARK 500 32 GLU A 101   CB    GLU A 101   CG     -0.137                       
REMARK 500 32 ASP A 142   CB    ASP A 142   CG      0.127                       
REMARK 500 33 ARG A 158   CG    ARG A 158   CD      0.182                       
REMARK 500 34 ARG A 158   CG    ARG A 158   CD      0.232                       
REMARK 500 34 ARG A 158   CD    ARG A 158   NE      0.115                       
REMARK 500 35 GLU A 129   CB    GLU A 129   CG      0.134                       
REMARK 500 36 MET A  20   N     MET A  20   CA      0.126                       
REMARK 500 36 GLU A 129   CB    GLU A 129   CG      0.124                       
REMARK 500 39 GLU A 157   CB    GLU A 157   CG      0.123                       
REMARK 500 40 CYS A 152   CB    CYS A 152   SG      0.122                       
REMARK 500 46 CYS A 152   CB    CYS A 152   SG      0.113                       
REMARK 500 50 CYS A  85   CB    CYS A  85   SG     -0.136                       
REMARK 500 51 CYS A  85   CB    CYS A  85   SG     -0.144                       
REMARK 500 52 CYS A  85   CB    CYS A  85   SG     -0.129                       
REMARK 500 56 VAL A  88   CB    VAL A  88   CG1    -0.147                       
REMARK 500 56 ARG A  98   CG    ARG A  98   CD     -0.203                       
REMARK 500 57 ASP A  79   CB    ASP A  79   CG      0.126                       
REMARK 500 58 CYS A 152   CB    CYS A 152   SG      0.273                       
REMARK 500 59 LYS A  58   CE    LYS A  58   NZ     -0.180                       
REMARK 500 61 VAL A  88   CB    VAL A  88   CG2    -0.126                       
REMARK 500 66 GLU A 157   CG    GLU A 157   CD      0.128                       
REMARK 500 67 CYS A 152   CB    CYS A 152   SG      0.175                       
REMARK 500 69 VAL A  88   CB    VAL A  88   CG2    -0.176                       
REMARK 500 70 TRP A  22   CB    TRP A  22   CG      0.146                       
REMARK 500 70 CYS A 152   CB    CYS A 152   SG      0.412                       
REMARK 500 71 TRP A  22   CB    TRP A  22   CG      0.114                       
REMARK 500 71 CYS A 152   CB    CYS A 152   SG      0.310                       
REMARK 500 74 GLU A 101   CB    GLU A 101   CG      0.143                       
REMARK 500 75 CYS A 152   CB    CYS A 152   SG     -0.127                       
REMARK 500 78 MET A  20   CG    MET A  20   SD      0.200                       
REMARK 500 80 TYR A 128   CD1   TYR A 128   CE1     0.098                       
REMARK 500 81 CYS A  85   CB    CYS A  85   SG     -0.100                       
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     127 BOND DEVIATIONS.                              
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  1 PRO A 130   C   -  N   -  CA  ANGL. DEV. =  14.5 DEGREES          
REMARK 500  1 PRO A 130   C   -  N   -  CD  ANGL. DEV. = -14.5 DEGREES          
REMARK 500  3 PRO A 130   C   -  N   -  CA  ANGL. DEV. =  21.8 DEGREES          
REMARK 500  3 PRO A 130   C   -  N   -  CD  ANGL. DEV. = -28.8 DEGREES          
REMARK 500  4 PRO A  21   C   -  N   -  CA  ANGL. DEV. =  11.6 DEGREES          
REMARK 500  4 ARG A  44   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.6 DEGREES          
REMARK 500  4 PRO A 130   C   -  N   -  CA  ANGL. DEV. =  21.9 DEGREES          
REMARK 500  4 PRO A 130   C   -  N   -  CD  ANGL. DEV. = -30.3 DEGREES          
REMARK 500  5 MET A  20   CG  -  SD  -  CE  ANGL. DEV. =  12.6 DEGREES          
REMARK 500  5 PRO A 130   C   -  N   -  CA  ANGL. DEV. =  26.4 DEGREES          
REMARK 500  5 PRO A 130   C   -  N   -  CD  ANGL. DEV. = -36.8 DEGREES          
REMARK 500  6 ARG A  44   NE  -  CZ  -  NH1 ANGL. DEV. =   3.1 DEGREES          
REMARK 500  6 PRO A 130   C   -  N   -  CA  ANGL. DEV. =  10.1 DEGREES          
REMARK 500  6 PRO A 130   C   -  N   -  CD  ANGL. DEV. = -17.3 DEGREES          
REMARK 500  6 CYS A 152   CA  -  CB  -  SG  ANGL. DEV. =   9.1 DEGREES          
REMARK 500  6 LEU A 156   CA  -  CB  -  CG  ANGL. DEV. =  16.2 DEGREES          
REMARK 500  7 ARG A  12   NE  -  CZ  -  NH1 ANGL. DEV. =   3.5 DEGREES          
REMARK 500  7 ARG A  12   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.6 DEGREES          
REMARK 500  7 ARG A  44   NE  -  CZ  -  NH1 ANGL. DEV. =   3.4 DEGREES          
REMARK 500  7 ARG A  44   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.7 DEGREES          
REMARK 500  8 LEU A   4   CB  -  CG  -  CD1 ANGL. DEV. = -10.5 DEGREES          
REMARK 500  8 ARG A  12   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.6 DEGREES          
REMARK 500  8 MET A  16   CG  -  SD  -  CE  ANGL. DEV. =  17.2 DEGREES          
REMARK 500  8 PRO A  21   C   -  N   -  CA  ANGL. DEV. =  37.3 DEGREES          
REMARK 500  8 PRO A  21   C   -  N   -  CD  ANGL. DEV. = -37.5 DEGREES          
REMARK 500  9 PRO A  21   C   -  N   -  CA  ANGL. DEV. =  22.5 DEGREES          
REMARK 500  9 PRO A  21   C   -  N   -  CD  ANGL. DEV. = -21.8 DEGREES          
REMARK 500  9 PRO A  21   N   -  CA  -  C   ANGL. DEV. =  18.8 DEGREES          
REMARK 500  9 LEU A 104   CB  -  CG  -  CD1 ANGL. DEV. =  10.7 DEGREES          
REMARK 500  9 VAL A 119   CB  -  CA  -  C   ANGL. DEV. = -11.9 DEGREES          
REMARK 500 11 PRO A  21   C   -  N   -  CA  ANGL. DEV. =   9.5 DEGREES          
REMARK 500 11 PRO A  21   N   -  CA  -  C   ANGL. DEV. =  17.2 DEGREES          
REMARK 500 11 PRO A 130   C   -  N   -  CA  ANGL. DEV. = -11.0 DEGREES          
REMARK 500 12 GLU A  17   N   -  CA  -  C   ANGL. DEV. =  19.1 DEGREES          
REMARK 500 12 PRO A  21   C   -  N   -  CA  ANGL. DEV. =  11.4 DEGREES          
REMARK 500 12 VAL A 119   CB  -  CA  -  C   ANGL. DEV. = -12.9 DEGREES          
REMARK 500 12 VAL A 119   N   -  CA  -  C   ANGL. DEV. =  16.4 DEGREES          
REMARK 500 13 PRO A  21   C   -  N   -  CA  ANGL. DEV. =  12.6 DEGREES          
REMARK 500 13 PRO A  21   C   -  N   -  CD  ANGL. DEV. = -14.7 DEGREES          
REMARK 500 14 LEU A 104   CB  -  CG  -  CD2 ANGL. DEV. =  13.1 DEGREES          
REMARK 500 14 PRO A 130   C   -  N   -  CA  ANGL. DEV. =  11.9 DEGREES          
REMARK 500 15 ASP A  11   CB  -  CG  -  OD1 ANGL. DEV. =   7.4 DEGREES          
REMARK 500 15 PRO A  21   C   -  N   -  CA  ANGL. DEV. =  16.9 DEGREES          
REMARK 500 15 PRO A  21   C   -  N   -  CD  ANGL. DEV. = -14.4 DEGREES          
REMARK 500 15 PRO A 130   C   -  N   -  CA  ANGL. DEV. =   9.5 DEGREES          
REMARK 500 16 ASN A  18   N   -  CA  -  C   ANGL. DEV. =  17.8 DEGREES          
REMARK 500 16 LYS A  38   CD  -  CE  -  NZ  ANGL. DEV. = -15.0 DEGREES          
REMARK 500 16 PRO A 130   C   -  N   -  CA  ANGL. DEV. =  16.3 DEGREES          
REMARK 500 16 PRO A 130   C   -  N   -  CD  ANGL. DEV. = -29.0 DEGREES          
REMARK 500 16 ARG A 159   NE  -  CZ  -  NH1 ANGL. DEV. =   3.7 DEGREES          
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     569 ANGLE DEVIATIONS.                             
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  1 GLU A  17      -19.88     58.65                                   
REMARK 500  1 ASN A  18        3.92    147.59                                   
REMARK 500  1 ASP A  87       35.51    -79.13                                   
REMARK 500  1 VAL A 119      121.13     27.52                                   
REMARK 500  1 GLU A 129       65.29   -104.78                                   
REMARK 500  1 PRO A 130      -41.11     -9.87                                   
REMARK 500  1 PHE A 137      131.74   -172.89                                   
REMARK 500  2 ASN A  18       10.87    100.45                                   
REMARK 500  2 TRP A  22      175.87    -59.84                                   
REMARK 500  2 ARG A  52      147.41    177.20                                   
REMARK 500  2 THR A  68       -1.76   -143.05                                   
REMARK 500  2 CYS A  85      -72.05    -57.88                                   
REMARK 500  2 ASP A  87       34.39    -81.26                                   
REMARK 500  2 PRO A 130      -30.96    -27.63                                   
REMARK 500  3 GLU A  17       61.37     14.51                                   
REMARK 500  3 ASN A  18       28.61     44.39                                   
REMARK 500  3 ASP A  69      120.51   -175.72                                   
REMARK 500  3 ASP A  87       69.63   -108.06                                   
REMARK 500  3 PRO A 130      -20.28      7.38                                   
REMARK 500  4 MET A  16      -91.71   -147.24                                   
REMARK 500  4 ASN A  18       52.68    -22.84                                   
REMARK 500  4 ALA A  19     -163.17   -172.37                                   
REMARK 500  4 PRO A  21       -9.73    -45.59                                   
REMARK 500  4 ASP A  69      113.01   -160.92                                   
REMARK 500  4 PRO A 130      -27.44     22.20                                   
REMARK 500  4 PHE A 137      125.87    177.81                                   
REMARK 500  4 SER A 148       42.75   -103.25                                   
REMARK 500  5 MET A  16      -56.84   -137.19                                   
REMARK 500  5 GLU A  17       75.92   -117.60                                   
REMARK 500  5 ASN A  18        5.51     45.78                                   
REMARK 500  5 ARG A  52      157.43    164.09                                   
REMARK 500  5 ASP A  87       13.18    -64.97                                   
REMARK 500  5 GLU A 120       58.30    -94.56                                   
REMARK 500  5 ASP A 127     -118.86    -79.54                                   
REMARK 500  5 TYR A 128      164.15    179.97                                   
REMARK 500  5 PRO A 130      -12.68      5.53                                   
REMARK 500  5 SER A 148       31.32    -88.36                                   
REMARK 500  6 MET A  16      -70.91   -158.38                                   
REMARK 500  6 GLU A  17       47.76   -109.33                                   
REMARK 500  6 ASP A  69      115.86   -167.61                                   
REMARK 500  6 ASP A  87       43.23    -89.01                                   
REMARK 500  6 GLU A 120       45.54    -91.02                                   
REMARK 500  6 ASP A 127     -139.31    -66.84                                   
REMARK 500  6 TYR A 128      138.48   -177.57                                   
REMARK 500  6 GLU A 129       52.02   -104.34                                   
REMARK 500  6 PRO A 130      -56.66    -13.32                                   
REMARK 500  7 MET A  16      -57.65   -150.48                                   
REMARK 500  7 TRP A  22      177.73    -38.02                                   
REMARK 500  7 GLU A 120       40.12   -105.58                                   
REMARK 500  7 PHE A 137      133.17    167.53                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS    1410 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 TYR A  128     GLU A  129          1      -143.05                    
REMARK 500 MET A   20     PRO A   21          2      -149.14                    
REMARK 500 GLU A  129     PRO A  130          3      -142.27                    
REMARK 500 GLY A   86     ASP A   87          4      -147.70                    
REMARK 500 ASP A  127     TYR A  128          4      -131.05                    
REMARK 500 GLU A  129     PRO A  130          4      -140.03                    
REMARK 500 GLU A   17     ASN A   18          5      -138.57                    
REMARK 500 ASN A   18     ALA A   19          5      -138.04                    
REMARK 500 GLU A  129     PRO A  130          5      -139.90                    
REMARK 500 MET A   16     GLU A   17          6      -137.94                    
REMARK 500 GLU A   17     ASN A   18          6      -145.43                    
REMARK 500 MET A   16     GLU A   17          7      -126.98                    
REMARK 500 ASN A   18     ALA A   19          7      -146.00                    
REMARK 500 ALA A   19     MET A   20          7      -149.95                    
REMARK 500 MET A   20     PRO A   21          7      -101.52                    
REMARK 500 ASP A  127     TYR A  128          7      -133.95                    
REMARK 500 MET A   16     GLU A   17          8      -132.23                    
REMARK 500 MET A   20     PRO A   21          8      -149.10                    
REMARK 500 VAL A  119     GLU A  120          8       145.99                    
REMARK 500 ASP A  127     TYR A  128          8      -129.92                    
REMARK 500 GLY A   15     MET A   16          9       145.39                    
REMARK 500 ASN A   18     ALA A   19          9      -149.80                    
REMARK 500 ALA A   19     MET A   20          9      -146.59                    
REMARK 500 GLY A   67     THR A   68          9      -145.56                    
REMARK 500 VAL A  119     GLU A  120          9       130.69                    
REMARK 500 GLU A   17     ASN A   18         10      -149.79                    
REMARK 500 MET A   20     PRO A   21         10      -147.99                    
REMARK 500 PRO A   21     TRP A   22         10      -144.58                    
REMARK 500 GLY A   67     THR A   68         10      -146.43                    
REMARK 500 VAL A  119     GLU A  120         10       142.87                    
REMARK 500 MET A   16     GLU A   17         11      -147.53                    
REMARK 500 VAL A  119     GLU A  120         11       134.31                    
REMARK 500 MET A   16     GLU A   17         12      -145.28                    
REMARK 500 PRO A   21     TRP A   22         12       143.47                    
REMARK 500 VAL A  119     GLU A  120         12       144.43                    
REMARK 500 MET A   16     GLU A   17         13      -143.35                    
REMARK 500 GLU A   17     ASN A   18         13      -143.58                    
REMARK 500 PRO A   21     TRP A   22         13       136.11                    
REMARK 500 GLU A   17     ASN A   18         14      -149.93                    
REMARK 500 ALA A   19     MET A   20         14       139.44                    
REMARK 500 PRO A   21     TRP A   22         14       145.81                    
REMARK 500 TYR A  128     GLU A  129         15      -146.63                    
REMARK 500 MET A   16     GLU A   17         16       140.87                    
REMARK 500 ASN A   18     ALA A   19         16       137.62                    
REMARK 500 TYR A  128     GLU A  129         16      -146.28                    
REMARK 500 MET A   16     GLU A   17         17       139.52                    
REMARK 500 GLU A   17     ASN A   18         17      -140.41                    
REMARK 500 ASN A   18     ALA A   19         17       148.65                    
REMARK 500 MET A   20     PRO A   21         17       135.83                    
REMARK 500 MET A   16     GLU A   17         18       144.32                    
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     311 NON CIS, NON-TRANS OMEGA OUTLIERS.            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY                                       
REMARK 500                                                                      
REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY                       
REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER                 
REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME;                     
REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;                            
REMARK 500 I=INSERTION CODE).                                                   
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        ANGLE                                           
REMARK 500 17 ASN A  18        -10.07                                           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 378        DISTANCE =  6.15 ANGSTROMS                       
REMARK 525    HOH A 371        DISTANCE =  7.11 ANGSTROMS                       
REMARK 525    HOH A 394        DISTANCE =  6.85 ANGSTROMS                       
REMARK 525    HOH A 385        DISTANCE =  7.04 ANGSTROMS                       
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                              CA A 203  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP A  11   OD1                                                    
REMARK 620 2 GLU A 118   O   160.2                                              
REMARK 620 N                    1                                               
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              CA A 202  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP A 116   O                                                      
REMARK 620 2 ARG A 159   O    11.3                                              
REMARK 620 3 HOH A 311   O    38.0  49.3                                        
REMARK 620 4 HOH A 334   O    35.4  46.6   7.0                                  
REMARK 620 5 HOH A 345   O    37.4  48.6   6.1   2.0                            
REMARK 620 N                    1     2     3     4                             
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue FOL A 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue CA A 202                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue CA A 203                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NAP A 204                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4KJK   RELATED DB: PDB                                   
REMARK 900 CORRESPONDING MULTICONFORMER MODEL.                                  
REMARK 900 RELATED ID: 4P3R   RELATED DB: PDB                                   
REMARK 900 TIME-AVERAGED ENSEMBLE MODEL                                         
DBREF  4P3Q A    1   159  UNP    B1XC49   B1XC49_ECODH     1    159             
SEQRES   1 A  159  MET ILE SER LEU ILE ALA ALA LEU ALA VAL ASP ARG VAL          
SEQRES   2 A  159  ILE GLY MET GLU ASN ALA MET PRO TRP ASN LEU PRO ALA          
SEQRES   3 A  159  ASP LEU ALA TRP PHE LYS ARG ASN THR LEU ASN LYS PRO          
SEQRES   4 A  159  VAL ILE MET GLY ARG HIS THR TRP GLU SER ILE GLY ARG          
SEQRES   5 A  159  PRO LEU PRO GLY ARG LYS ASN ILE ILE LEU SER SER GLN          
SEQRES   6 A  159  PRO GLY THR ASP ASP ARG VAL THR TRP VAL LYS SER VAL          
SEQRES   7 A  159  ASP GLU ALA ILE ALA ALA CYS GLY ASP VAL PRO GLU ILE          
SEQRES   8 A  159  MET VAL ILE GLY GLY GLY ARG VAL TYR GLU GLN PHE LEU          
SEQRES   9 A  159  PRO LYS ALA GLN LYS LEU TYR LEU THR HIS ILE ASP ALA          
SEQRES  10 A  159  GLU VAL GLU GLY ASP THR HIS PHE PRO ASP TYR GLU PRO          
SEQRES  11 A  159  ASP ASP TRP GLU SER VAL PHE SER GLU PHE HIS ASP ALA          
SEQRES  12 A  159  ASP ALA GLN ASN SER HIS SER TYR CYS PHE GLU ILE LEU          
SEQRES  13 A  159  GLU ARG ARG                                                  
HET    FOL  A 201      49                                                       
HET     CA  A 202       1                                                       
HET     CA  A 203       1                                                       
HET    NAP  A 204      72                                                       
HETNAM     FOL FOLIC ACID                                                       
HETNAM      CA CALCIUM ION                                                      
HETNAM     NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE                 
HETSYN     NAP 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE                       
FORMUL   2  FOL    C19 H19 N7 O6                                                
FORMUL   3   CA    2(CA 2+)                                                     
FORMUL   5  NAP    C21 H28 N7 O17 P3                                            
FORMUL   6  HOH   *83(H2 O)                                                     
HELIX    1 AA1 ALA A    9  ASP A   11  5                                   3    
HELIX    2 AA2 LEU A   24  LEU A   36  1                                  13    
HELIX    3 AA3 ARG A   44  GLY A   51  1                                   8    
HELIX    4 AA4 SER A   77  GLY A   86  1                                  10    
HELIX    5 AA5 GLY A   96  LEU A  104  1                                   9    
HELIX    6 AA6 PRO A  105  ALA A  107  5                                   3    
HELIX    7 AA7 GLU A  129  ASP A  131  5                                   3    
SHEET    1 AA1 8 THR A  73  VAL A  75  0                                        
SHEET    2 AA1 8 LYS A  58  LEU A  62  1  N  ILE A  61   O  THR A  73           
SHEET    3 AA1 8 PRO A  39  GLY A  43  1  N  MET A  42   O  LEU A  62           
SHEET    4 AA1 8 ILE A  91  VAL A  93  1  O  MET A  92   N  ILE A  41           
SHEET    5 AA1 8 ILE A   2  LEU A   8  1  N  SER A   3   O  ILE A  91           
SHEET    6 AA1 8 LYS A 109  ILE A 115  1  O  ILE A 115   N  LEU A   8           
SHEET    7 AA1 8 TYR A 151  ARG A 158 -1  O  GLU A 154   N  LEU A 112           
SHEET    8 AA1 8 TRP A 133  HIS A 141 -1  N  VAL A 136   O  ILE A 155           
SHEET    1 AA2 2 VAL A  13  GLY A  15  0                                        
SHEET    2 AA2 2 THR A 123  HIS A 124 -1  O  THR A 123   N  ILE A  14           
LINK         OD1 ASP A  11                CA    CA A 203     1555   1555  2.99  
LINK         O   ASP A 116                CA    CA A 202     1555   3544  2.36  
LINK         O   GLU A 118                CA    CA A 203     1555   1555  3.12  
LINK         O   ARG A 159                CA    CA A 202     1555   3644  2.33  
LINK        CA    CA A 202                 O   HOH A 311     1555   3554  2.27  
LINK        CA    CA A 202                 O   HOH A 334     1555   3554  2.33  
LINK        CA    CA A 202                 O   HOH A 345     1555   3554  2.60  
SITE     1 AC1 12 ILE A   5  ALA A   6  ALA A   7  ASP A  27                    
SITE     2 AC1 12 LEU A  28  PHE A  31  ILE A  50  ARG A  52                    
SITE     3 AC1 12 ARG A  57  ILE A  94  THR A 113  NAP A 204                    
SITE     1 AC2  3 ASP A 116  HIS A 149  ARG A 159                               
SITE     1 AC3  3 VAL A  10  ASP A  11  GLU A 118                               
SITE     1 AC4 27 ALA A   6  ALA A   7  ILE A  14  GLY A  15                    
SITE     2 AC4 27 MET A  16  ASN A  18  ALA A  19  GLY A  43                    
SITE     3 AC4 27 ARG A  44  HIS A  45  THR A  46  SER A  49                    
SITE     4 AC4 27 LEU A  62  SER A  63  SER A  64  GLN A  65                    
SITE     5 AC4 27 LYS A  76  ILE A  94  GLY A  96  GLY A  97                    
SITE     6 AC4 27 ARG A  98  VAL A  99  TYR A 100  GLN A 102                    
SITE     7 AC4 27 THR A 123  ASP A 131  FOL A 201                               
CRYST1   34.320   45.510   98.910  90.00  90.00  90.00 P 21 21 21    4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.029138  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.021973  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010110        0.00000                         
MODEL        1                                                                  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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