GenomeNet

Database: PDB
Entry: 4P0F
LinkDB: 4P0F
Original site: 4P0F 
HEADER    HYDROLASE INHIBITOR                     21-FEB-14   4P0F              
TITLE     CLEAVED SERPIN 42DA (C 2 2 21)                                        
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SERINE PROTEASE INHIBITOR 4, ISOFORM B;                    
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: SERPIN 4;                                                   
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: DROSOPHILA MELANOGASTER;                        
SOURCE   3 ORGANISM_COMMON: FRUIT FLY;                                          
SOURCE   4 ORGANISM_TAXID: 7227;                                                
SOURCE   5 GENE: SPN42DA, SP4, SPN4, CG9453, DMEL_CG9453;                       
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    SERPIN 42DA, SERPIN 4, SERINE PROTEASE INHIBITOR, NEUROSERPIN,        
KEYWDS   2 DROSOPHILA                                                           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.M.ELLISDON,J.C.WHISSTOCK                                            
REVDAT   3   21-MAY-14 4P0F    1       REMARK                                   
REVDAT   2   14-MAY-14 4P0F    1       REMARK                                   
REVDAT   1   07-MAY-14 4P0F    0                                                
JRNL        AUTH   A.M.ELLISDON,Q.ZHANG,M.A.HENSTRIDGE,T.K.JOHNSON,C.G.WARR,    
JRNL        AUTH 2 R.H.LAW,J.C.WHISSTOCK                                        
JRNL        TITL   HIGH RESOLUTION STRUCTURE OF CLEAVED SERPIN 42 DA FROM       
JRNL        TITL 2 DROSOPHILA MELANOGASTER.                                     
JRNL        REF    BMC STRUCT.BIOL.              V.  14    14 2014              
JRNL        REFN                   ESSN 1472-6807                               
JRNL        PMID   24758516                                                     
JRNL        DOI    10.1186/1472-6807-14-14                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.70 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: DEV_1593)                     
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 : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.70                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 27.88                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 50043                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.167                           
REMARK   3   R VALUE            (WORKING SET) : 0.166                           
REMARK   3   FREE R VALUE                     : 0.188                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.080                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2542                            
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 27.8821 -  4.4496    0.99     2777   165  0.1742 0.1885        
REMARK   3     2  4.4496 -  3.5340    1.00     2696   132  0.1378 0.1598        
REMARK   3     3  3.5340 -  3.0879    1.00     2699   139  0.1553 0.1662        
REMARK   3     4  3.0879 -  2.8059    1.00     2673   117  0.1664 0.1750        
REMARK   3     5  2.8059 -  2.6049    1.00     2672   119  0.1648 0.1748        
REMARK   3     6  2.6049 -  2.4515    1.00     2619   157  0.1695 0.2048        
REMARK   3     7  2.4515 -  2.3287    1.00     2627   147  0.1604 0.1937        
REMARK   3     8  2.3287 -  2.2274    1.00     2612   149  0.1594 0.1798        
REMARK   3     9  2.2274 -  2.1417    1.00     2624   147  0.1543 0.1576        
REMARK   3    10  2.1417 -  2.0678    1.00     2623   136  0.1543 0.2083        
REMARK   3    11  2.0678 -  2.0032    1.00     2634   132  0.1679 0.1907        
REMARK   3    12  2.0032 -  1.9459    1.00     2622   140  0.1738 0.2159        
REMARK   3    13  1.9459 -  1.8947    1.00     2627   137  0.1740 0.2123        
REMARK   3    14  1.8947 -  1.8485    1.00     2605   133  0.1852 0.2185        
REMARK   3    15  1.8485 -  1.8065    1.00     2601   141  0.1948 0.2270        
REMARK   3    16  1.8065 -  1.7681    1.00     2606   152  0.2086 0.2529        
REMARK   3    17  1.7681 -  1.7327    1.00     2589   159  0.2256 0.2489        
REMARK   3    18  1.7327 -  1.7000    1.00     2595   140  0.2580 0.2803        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.170            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 18.700           
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      :  0.006           2986                                  
REMARK   3   ANGLE     :  1.033           4035                                  
REMARK   3   CHIRALITY :  0.039            458                                  
REMARK   3   PLANARITY :  0.005            519                                  
REMARK   3   DIHEDRAL  : 13.578           1100                                  
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 4P0F COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 04-MAR-14.                  
REMARK 100 THE DEPOSITION ID IS D_1000200425.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 18-MAR-13                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : AUSTRALIAN SYNCHROTRON             
REMARK 200  BEAMLINE                       : MX2                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : NULL                               
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9537                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : NULL                               
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 50081                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.700                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 27.880                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 7.600                              
REMARK 200  R MERGE                    (I) : 0.10000                            
REMARK 200  R SYM                      (I) : 0.10000                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 12.7000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.70                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.79                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 7.70                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.67200                            
REMARK 200  R SYM FOR SHELL            (I) : 0.67200                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.100                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: 3F02                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 51.69                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.55                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2 M LITHIUM CHLORIDE, 20 % (W/V)       
REMARK 280  PEG3350                                                             
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 2 2 21                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -X,Y,-Z+1/2                                             
REMARK 290       4555   X,-Y,-Z                                                 
REMARK 290       5555   X+1/2,Y+1/2,Z                                           
REMARK 290       6555   -X+1/2,-Y+1/2,Z+1/2                                     
REMARK 290       7555   -X+1/2,Y+1/2,-Z+1/2                                     
REMARK 290       8555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       59.97000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       59.97000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000       29.87000            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       62.97500            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       29.87000            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       62.97500            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       59.97000            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       29.87000            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       62.97500            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       59.97000            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       29.87000            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       62.97500            
REMARK 290   SMTRY3   8  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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 0 ANGSTROM**2                             
REMARK 350 SURFACE AREA OF THE COMPLEX: 15730 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 0.0 KCAL/MOL                          
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375      HOH A 442  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 479  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 487  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 507  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 510  LIES ON A SPECIAL POSITION.                          
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A     0                                                      
REMARK 465     MET A     1                                                      
REMARK 465     ALA A     2                                                      
REMARK 465     ASP A     3                                                      
REMARK 465     ASP A    86                                                      
REMARK 465     SER A    87                                                      
REMARK 465     GLN A    88                                                      
REMARK 465     ASP A   191                                                      
REMARK 465     GLY A   192                                                      
REMARK 465     GLU A   193                                                      
REMARK 465     ARG A   194                                                      
REMARK 465     ALA A   343                                                      
REMARK 465     ILE A   344                                                      
REMARK 465     MET A   345                                                      
REMARK 465     SER A   346                                                      
REMARK 465     PRO A   347                                                      
REMARK 465     GLU A   348                                                      
REMARK 465     GLU A   349                                                      
REMARK 465     LYS A   367                                                      
REMARK 465     GLU A   388                                                      
REMARK 465     HIS A   389                                                      
REMARK 465     ASP A   390                                                      
REMARK 465     GLU A   391                                                      
REMARK 465     LEU A   392                                                      
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    HOH A   505     O    HOH A   729              1.69            
REMARK 500   O    HOH A   459     O    HOH A   719              1.71            
REMARK 500   O    HOH A   713     O    HOH A   720              1.81            
REMARK 500   O    HOH A   404     O    HOH A   499              1.85            
REMARK 500   NH2  ARG A   250     O    HOH A   682              1.86            
REMARK 500   O    HOH A   635     O    HOH A   670              1.88            
REMARK 500   O    HOH A   673     O    HOH A   691              1.90            
REMARK 500   O    HOH A   736     O    HOH A   741              1.92            
REMARK 500   N    ALA A     4     O    HOH A   716              1.97            
REMARK 500   O    HOH A   457     O    HOH A   482              2.07            
REMARK 500   O    HOH A   685     O    HOH A   690              2.07            
REMARK 500   OE1  GLU A   205     O    HOH A   721              2.09            
REMARK 500   SD   MET A    99     O    HOH A   723              2.09            
REMARK 500   O    HOH A   566     O    HOH A   740              2.12            
REMARK 500   OD2  ASP A   186     O    HOH A   739              2.17            
REMARK 500   OE2  GLU A   246     O    HOH A   684              2.18            
REMARK 500   O    HOH A   712     O    HOH A   718              2.18            
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   436     O    HOH A   447     4566     1.50            
REMARK 500   O    HOH A   451     O    HOH A   458     4566     2.17            
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    ASN A  53     -139.28     53.50                                   
REMARK 500    SER A  67     -169.99   -167.27                                   
REMARK 500    ASN A 157     -168.98   -160.61                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF  4P0F A    1   392  UNP    Q7K8Y5   Q7K8Y5_DROME    33    424             
SEQADV 4P0F MET A    0  UNP  Q7K8Y5              INITIATING METHIONINE          
SEQRES   1 A  393  MET MET ALA ASP ALA ALA HIS GLN GLU PHE ALA ARG ARG          
SEQRES   2 A  393  LEU ALA LEU PHE SER ILE ASN VAL TYR GLY LYS LEU SER          
SEQRES   3 A  393  GLY GLN LYS PRO GLY GLU ASN ILE VAL PHE SER PRO PHE          
SEQRES   4 A  393  SER ILE GLN THR CYS ALA ALA MET ALA ARG LEU GLY ALA          
SEQRES   5 A  393  GLU ASN GLU THR ALA THR GLN LEU ASP GLN GLY LEU GLY          
SEQRES   6 A  393  LEU ALA SER SER ASP PRO GLU GLN ILE ALA HIS SER PHE          
SEQRES   7 A  393  HIS GLN VAL LEU ALA ALA TYR GLN ASP SER GLN ILE LEU          
SEQRES   8 A  393  ARG ILE ALA ASN LYS ILE PHE VAL MET ASP GLY TYR GLN          
SEQRES   9 A  393  LEU ARG GLN GLU PHE ASP GLN LEU LEU SER LYS GLN PHE          
SEQRES  10 A  393  LEU SER ALA ALA GLN SER VAL ASP PHE SER LYS ASN VAL          
SEQRES  11 A  393  GLN ALA ALA ALA THR ILE ASN ASN TRP VAL GLU GLN ARG          
SEQRES  12 A  393  THR ASN HIS LEU ILE LYS ASP LEU VAL PRO ALA ASP VAL          
SEQRES  13 A  393  LEU ASN SER GLU SER ARG LEU VAL LEU VAL ASN ALA ILE          
SEQRES  14 A  393  HIS PHE LYS GLY THR TRP GLN HIS GLN PHE ALA LYS HIS          
SEQRES  15 A  393  LEU THR ARG PRO ASP THR PHE HIS LEU ASP GLY GLU ARG          
SEQRES  16 A  393  THR VAL GLN VAL PRO MET MET SER LEU LYS GLU ARG PHE          
SEQRES  17 A  393  ARG TYR ALA ASP LEU PRO ALA LEU ASP ALA MET ALA LEU          
SEQRES  18 A  393  GLU LEU PRO TYR LYS ASP SER ASP LEU SER MET LEU ILE          
SEQRES  19 A  393  VAL LEU PRO ASN THR LYS THR GLY LEU PRO ALA LEU GLU          
SEQRES  20 A  393  GLU LYS LEU ARG LEU THR THR LEU SER GLN ILE THR GLN          
SEQRES  21 A  393  SER LEU TYR GLU THR LYS VAL ALA LEU LYS LEU PRO ARG          
SEQRES  22 A  393  PHE LYS ALA GLU PHE GLN VAL GLU LEU SER GLU VAL PHE          
SEQRES  23 A  393  GLN LYS LEU GLY MET SER ARG MET PHE SER ASP GLN ALA          
SEQRES  24 A  393  GLU PHE GLY LYS MET LEU GLN SER PRO GLU PRO LEU LYS          
SEQRES  25 A  393  VAL SER ALA ILE ILE HIS LYS ALA PHE ILE GLU VAL ASN          
SEQRES  26 A  393  GLU GLU GLY THR GLU ALA ALA ALA ALA THR GLY MET ALA          
SEQRES  27 A  393  VAL ARG ARG LYS ARG ALA ILE MET SER PRO GLU GLU PRO          
SEQRES  28 A  393  ILE GLU PHE PHE ALA ASP HIS PRO PHE THR TYR VAL LEU          
SEQRES  29 A  393  VAL HIS GLN LYS ASP LEU PRO LEU PHE TRP GLY SER VAL          
SEQRES  30 A  393  VAL ARG LEU GLU GLU ASN THR PHE ALA SER SER GLU HIS          
SEQRES  31 A  393  ASP GLU LEU                                                  
FORMUL   2  HOH   *344(H2 O)                                                    
HELIX    1 AA1 ALA A    4  LYS A   28  1                                  25    
HELIX    2 AA2 SER A   36  LEU A   49  1                                  14    
HELIX    3 AA3 GLU A   52  GLY A   64  1                                  13    
HELIX    4 AA4 ASP A   69  TYR A   84  1                                  16    
HELIX    5 AA5 ARG A  105  GLN A  115  1                                  11    
HELIX    6 AA6 LYS A  127  THR A  143  1                                  17    
HELIX    7 AA7 PRO A  152  LEU A  156  5                                   5    
HELIX    8 AA8 ALA A  179  THR A  183  5                                   5    
HELIX    9 AA9 GLY A  241  LEU A  249  1                                   9    
HELIX   10 AB1 ARG A  250  THR A  252  5                                   3    
HELIX   11 AB2 THR A  253  SER A  260  1                                   8    
HELIX   12 AB3 LEU A  281  LEU A  288  1                                   8    
HELIX   13 AB4 SER A  291  SER A  295  5                                   5    
SHEET    1 AA1 7 VAL A  34  PHE A  35  0                                        
SHEET    2 AA1 7 LEU A 369  VAL A 376 -1  O  TRP A 373   N  PHE A  35           
SHEET    3 AA1 7 PHE A 359  HIS A 365 -1  N  LEU A 363   O  LEU A 371           
SHEET    4 AA1 7 LEU A 229  PRO A 236 -1  N  LEU A 232   O  VAL A 362           
SHEET    5 AA1 7 ALA A 217  PRO A 223 -1  N  LEU A 220   O  ILE A 233           
SHEET    6 AA1 7 VAL A 196  LEU A 212 -1  N  ALA A 210   O  ALA A 219           
SHEET    7 AA1 7 ARG A 184  PHE A 188 -1  N  PHE A 188   O  VAL A 196           
SHEET    1 AA2 8 VAL A  34  PHE A  35  0                                        
SHEET    2 AA2 8 LEU A 369  VAL A 376 -1  O  TRP A 373   N  PHE A  35           
SHEET    3 AA2 8 PHE A 359  HIS A 365 -1  N  LEU A 363   O  LEU A 371           
SHEET    4 AA2 8 LEU A 229  PRO A 236 -1  N  LEU A 232   O  VAL A 362           
SHEET    5 AA2 8 ALA A 217  PRO A 223 -1  N  LEU A 220   O  ILE A 233           
SHEET    6 AA2 8 VAL A 196  LEU A 212 -1  N  ALA A 210   O  ALA A 219           
SHEET    7 AA2 8 TYR A 262  PRO A 271 -1  O  LEU A 270   N  MET A 201           
SHEET    8 AA2 8 ILE A 351  PHE A 354  1  O  ILE A 351   N  ALA A 267           
SHEET    1 AA3 6 ALA A 119  VAL A 123  0                                        
SHEET    2 AA3 6 LEU A  90  MET A  99  1  N  VAL A  98   O  GLN A 121           
SHEET    3 AA3 6 SER A 160  THR A 173 -1  O  ARG A 161   N  MET A  99           
SHEET    4 AA3 6 GLY A 327  ARG A 340 -1  O  ALA A 330   N  PHE A 170           
SHEET    5 AA3 6 LEU A 310  VAL A 323 -1  N  ILE A 316   O  GLY A 335           
SHEET    6 AA3 6 PHE A 273  GLU A 280 -1  N  PHE A 273   O  VAL A 323           
CRYST1   59.740  125.950  119.940  90.00  90.00  90.00 C 2 2 21      8          
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      0.016739  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.007940  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.008338        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system