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LongText Report for: 5ivh-pdb

Name Class
5ivh-pdb
HEADER    HYDROLASE                               20-MAR-16   5IVH              
TITLE     THE ALPHA-ESTERASE-7 CARBOXYLESTERASE, E3, FROM THE BLOWFLY LUCILIA   
TITLE    2 CUPRINA: APO-ENZYME ENSEMBLE REFINEMENT                              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CARBOXYLIC ESTER HYDROLASE;                                
COMPND   3 CHAIN: A;                                                            
COMPND   4 EC: 3.1.1.-;                                                         
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: LUCILIA CUPRINA;                                
SOURCE   3 ORGANISM_COMMON: GREEN BOTTLE FLY;                                   
SOURCE   4 ORGANISM_TAXID: 7375;                                                
SOURCE   5 GENE: LCAE7;                                                         
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    CARBOXYLESTERASE, ORGANOPHOSPHATE, PROTEIN DYNAMICS,                  
KEYWDS   2 ACETYLCHOLINESTERASE, HYDROLASE                                      
EXPDTA    X-RAY DIFFRACTION                                                     
NUMMDL    44                                                                    
AUTHOR    G.J.CORREY,C.J.JACKSON                                                
REVDAT   1   22-JUN-16 5IVH    0                                                
JRNL        AUTH   G.J.CORREY,P.D.CARR,T.MEIRELLES,P.D.MABBITT,N.J.FRASER,      
JRNL        AUTH 2 M.WEIK,C.J.JACKSON                                           
JRNL        TITL   MAPPING THE ACCESSIBLE CONFORMATIONAL LANDSCAPE OF AN INSECT 
JRNL        TITL 2 CARBOXYLESTERASE USING CONFORMATIONAL ENSEMBLE ANALYSIS AND  
JRNL        TITL 3 KINETIC CRYSTALLOGRAPHY.                                     
JRNL        REF    STRUCTURE                     V.  24   977 2016              
JRNL        REFN                   ISSN 0969-2126                               
JRNL        PMID   27210287                                                     
JRNL        DOI    10.1016/J.STR.2016.04.009                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.71 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.10.1_2155                                   
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) : 1.71                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 45.76                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 59125                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.170                           
REMARK   3   R VALUE            (WORKING SET) : 0.167                           
REMARK   3   FREE R VALUE                     : 0.208                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.070                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2999                            
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 45.7734 -  4.7163    1.00     2875   145  0.1512 0.1687        
REMARK   3     2  4.7163 -  3.7440    1.00     2726   144  0.1370 0.1550        
REMARK   3     3  3.7440 -  3.2709    1.00     2718   142  0.1513 0.1597        
REMARK   3     4  3.2709 -  2.9719    1.00     2723   142  0.1560 0.2014        
REMARK   3     5  2.9719 -  2.7589    1.00     2674   149  0.1602 0.2084        
REMARK   3     6  2.7589 -  2.5963    1.00     2688   157  0.1495 0.2091        
REMARK   3     7  2.5963 -  2.4663    1.00     2653   149  0.1563 0.2362        
REMARK   3     8  2.4663 -  2.3589    1.00     2667   152  0.1505 0.2153        
REMARK   3     9  2.3589 -  2.2681    1.00     2646   151  0.1510 0.2195        
REMARK   3    10  2.2681 -  2.1898    1.00     2662   136  0.1578 0.2422        
REMARK   3    11  2.1898 -  2.1214    1.00     2621   161  0.1682 0.2255        
REMARK   3    12  2.1214 -  2.0607    1.00     2675   111  0.1801 0.2716        
REMARK   3    13  2.0607 -  2.0065    1.00     2648   153  0.1909 0.2325        
REMARK   3    14  2.0065 -  1.9575    1.00     2694   117  0.1884 0.3023        
REMARK   3    15  1.9575 -  1.9130    1.00     2666   133  0.2068 0.2585        
REMARK   3    16  1.9130 -  1.8723    1.00     2623   139  0.2275 0.2681        
REMARK   3    17  1.8723 -  1.8349    1.00     2678   151  0.2623 0.2792        
REMARK   3    18  1.8349 -  1.8002    1.00     2555   138  0.2845 0.3295        
REMARK   3    19  1.8002 -  1.7681    1.00     2694   157  0.3126 0.3459        
REMARK   3    20  1.7681 -  1.7381    1.00     2580   137  0.3359 0.3893        
REMARK   3    21  1.7381 -  1.7101    0.98     2660   135  0.3776 0.4610        
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   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.190            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 24.590           
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      :  0.013           NULL                                  
REMARK   3   ANGLE     :  1.355           NULL                                  
REMARK   3   CHIRALITY :  0.107           NULL                                  
REMARK   3   PLANARITY :  0.009           NULL                                  
REMARK   3   DIHEDRAL  : 17.980           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 5IVH COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-MAR-16.                  
REMARK 100 THE DEPOSITION ID IS D_1000219496.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 20-NOV-10                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : ID14-4                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9393                             
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 : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS                            
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 59125                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.710                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 45.800                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 29.00                              
REMARK 200  R MERGE                    (I) : 0.14500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 19.5000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.71                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.74                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 28.30                              
REMARK 200  R MERGE FOR SHELL          (I) : 3.80000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : 1.100                              
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: 4FNG                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 40.50                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.07                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 100MM SODIUM ACETATE PH 4.5, PEG 2K      
REMARK 280  MME, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K                
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      110.85750            
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      110.85750            
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       24.28700            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       50.23600            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       24.28700            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       50.23600            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000      110.85750            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       24.28700            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       50.23600            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000      110.85750            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       24.28700            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       50.23600            
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 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 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   1 MET A    -6                                                      
REMARK 465   1 HIS A    -5                                                      
REMARK 465   1 HIS A    -4                                                      
REMARK 465   1 HIS A    -3                                                      
REMARK 465   1 HIS A    -2                                                      
REMARK 465   1 HIS A    -1                                                      
REMARK 465   1 HIS A     0                                                      
REMARK 465   1 MET A     1                                                      
REMARK 465   1 ASN A     2                                                      
REMARK 465   1 PHE A     3                                                      
REMARK 465   1 ASN A     4                                                      
REMARK 465   2 MET A    -6                                                      
REMARK 465   2 HIS A    -5                                                      
REMARK 465   2 HIS A    -4                                                      
REMARK 465   2 HIS A    -3                                                      
REMARK 465   2 HIS A    -2                                                      
REMARK 465   2 HIS A    -1                                                      
REMARK 465   2 HIS A     0                                                      
REMARK 465   2 MET A     1                                                      
REMARK 465   2 ASN A     2                                                      
REMARK 465   2 PHE A     3                                                      
REMARK 465   2 ASN A     4                                                      
REMARK 465   3 MET A    -6                                                      
REMARK 465   3 HIS A    -5                                                      
REMARK 465   3 HIS A    -4                                                      
REMARK 465   3 HIS A    -3                                                      
REMARK 465   3 HIS A    -2                                                      
REMARK 465   3 HIS A    -1                                                      
REMARK 465   3 HIS A     0                                                      
REMARK 465   3 MET A     1                                                      
REMARK 465   3 ASN A     2                                                      
REMARK 465   3 PHE A     3                                                      
REMARK 465   3 ASN A     4                                                      
REMARK 465   4 MET A    -6                                                      
REMARK 465   4 HIS A    -5                                                      
REMARK 465   4 HIS A    -4                                                      
REMARK 465   4 HIS A    -3                                                      
REMARK 465   4 HIS A    -2                                                      
REMARK 465   4 HIS A    -1                                                      
REMARK 465   4 HIS A     0                                                      
REMARK 465   4 MET A     1                                                      
REMARK 465   4 ASN A     2                                                      
REMARK 465   4 PHE A     3                                                      
REMARK 465   4 ASN A     4                                                      
REMARK 465   5 MET A    -6                                                      
REMARK 465   5 HIS A    -5                                                      
REMARK 465   5 HIS A    -4                                                      
REMARK 465   5 HIS A    -3                                                      
REMARK 465   5 HIS A    -2                                                      
REMARK 465   5 HIS A    -1                                                      
REMARK 465   5 HIS A     0                                                      
REMARK 465   5 MET A     1                                                      
REMARK 465   5 ASN A     2                                                      
REMARK 465   5 PHE A     3                                                      
REMARK 465   5 ASN A     4                                                      
REMARK 465   6 MET A    -6                                                      
REMARK 465   6 HIS A    -5                                                      
REMARK 465   6 HIS A    -4                                                      
REMARK 465   6 HIS A    -3                                                      
REMARK 465   6 HIS A    -2                                                      
REMARK 465   6 HIS A    -1                                                      
REMARK 465   6 HIS A     0                                                      
REMARK 465   6 MET A     1                                                      
REMARK 465   6 ASN A     2                                                      
REMARK 465   6 PHE A     3                                                      
REMARK 465   6 ASN A     4                                                      
REMARK 465   7 MET A    -6                                                      
REMARK 465   7 HIS A    -5                                                      
REMARK 465   7 HIS A    -4                                                      
REMARK 465   7 HIS A    -3                                                      
REMARK 465   7 HIS A    -2                                                      
REMARK 465   7 HIS A    -1                                                      
REMARK 465   7 HIS A     0                                                      
REMARK 465   7 MET A     1                                                      
REMARK 465   7 ASN A     2                                                      
REMARK 465   7 PHE A     3                                                      
REMARK 465   7 ASN A     4                                                      
REMARK 465   8 MET A    -6                                                      
REMARK 465   8 HIS A    -5                                                      
REMARK 465   8 HIS A    -4                                                      
REMARK 465   8 HIS A    -3                                                      
REMARK 465   8 HIS A    -2                                                      
REMARK 465   8 HIS A    -1                                                      
REMARK 465   8 HIS A     0                                                      
REMARK 465   8 MET A     1                                                      
REMARK 465   8 ASN A     2                                                      
REMARK 465   8 PHE A     3                                                      
REMARK 465   8 ASN A     4                                                      
REMARK 465   9 MET A    -6                                                      
REMARK 465   9 HIS A    -5                                                      
REMARK 465   9 HIS A    -4                                                      
REMARK 465   9 HIS A    -3                                                      
REMARK 465   9 HIS A    -2                                                      
REMARK 465   9 HIS A    -1                                                      
REMARK 465   9 HIS A     0                                                      
REMARK 465   9 MET A     1                                                      
REMARK 465   9 ASN A     2                                                      
REMARK 465   9 PHE A     3                                                      
REMARK 465   9 ASN A     4                                                      
REMARK 465  10 MET A    -6                                                      
REMARK 465  10 HIS A    -5                                                      
REMARK 465  10 HIS A    -4                                                      
REMARK 465  10 HIS A    -3                                                      
REMARK 465  10 HIS A    -2                                                      
REMARK 465  10 HIS A    -1                                                      
REMARK 465  10 HIS A     0                                                      
REMARK 465  10 MET A     1                                                      
REMARK 465  10 ASN A     2                                                      
REMARK 465  10 PHE A     3                                                      
REMARK 465  10 ASN A     4                                                      
REMARK 465  11 MET A    -6                                                      
REMARK 465  11 HIS A    -5                                                      
REMARK 465  11 HIS A    -4                                                      
REMARK 465  11 HIS A    -3                                                      
REMARK 465  11 HIS A    -2                                                      
REMARK 465  11 HIS A    -1                                                      
REMARK 465  11 HIS A     0                                                      
REMARK 465  11 MET A     1                                                      
REMARK 465  11 ASN A     2                                                      
REMARK 465  11 PHE A     3                                                      
REMARK 465  11 ASN A     4                                                      
REMARK 465  12 MET A    -6                                                      
REMARK 465  12 HIS A    -5                                                      
REMARK 465  12 HIS A    -4                                                      
REMARK 465  12 HIS A    -3                                                      
REMARK 465  12 HIS A    -2                                                      
REMARK 465  12 HIS A    -1                                                      
REMARK 465  12 HIS A     0                                                      
REMARK 465  12 MET A     1                                                      
REMARK 465  12 ASN A     2                                                      
REMARK 465  12 PHE A     3                                                      
REMARK 465  12 ASN A     4                                                      
REMARK 465  13 MET A    -6                                                      
REMARK 465  13 HIS A    -5                                                      
REMARK 465  13 HIS A    -4                                                      
REMARK 465  13 HIS A    -3                                                      
REMARK 465  13 HIS A    -2                                                      
REMARK 465  13 HIS A    -1                                                      
REMARK 465  13 HIS A     0                                                      
REMARK 465  13 MET A     1                                                      
REMARK 465  13 ASN A     2                                                      
REMARK 465  13 PHE A     3                                                      
REMARK 465  13 ASN A     4                                                      
REMARK 465  14 MET A    -6                                                      
REMARK 465  14 HIS A    -5                                                      
REMARK 465  14 HIS A    -4                                                      
REMARK 465  14 HIS A    -3                                                      
REMARK 465  14 HIS A    -2                                                      
REMARK 465  14 HIS A    -1                                                      
REMARK 465  14 HIS A     0                                                      
REMARK 465  14 MET A     1                                                      
REMARK 465  14 ASN A     2                                                      
REMARK 465  14 PHE A     3                                                      
REMARK 465  14 ASN A     4                                                      
REMARK 465  15 MET A    -6                                                      
REMARK 465  15 HIS A    -5                                                      
REMARK 465  15 HIS A    -4                                                      
REMARK 465  15 HIS A    -3                                                      
REMARK 465  15 HIS A    -2                                                      
REMARK 465  15 HIS A    -1                                                      
REMARK 465  15 HIS A     0                                                      
REMARK 465  15 MET A     1                                                      
REMARK 465  15 ASN A     2                                                      
REMARK 465  15 PHE A     3                                                      
REMARK 465  15 ASN A     4                                                      
REMARK 465  16 MET A    -6                                                      
REMARK 465  16 HIS A    -5                                                      
REMARK 465  16 HIS A    -4                                                      
REMARK 465  16 HIS A    -3                                                      
REMARK 465  16 HIS A    -2                                                      
REMARK 465  16 HIS A    -1                                                      
REMARK 465  16 HIS A     0                                                      
REMARK 465  16 MET A     1                                                      
REMARK 465  16 ASN A     2                                                      
REMARK 465  16 PHE A     3                                                      
REMARK 465  16 ASN A     4                                                      
REMARK 465  17 MET A    -6                                                      
REMARK 465  17 HIS A    -5                                                      
REMARK 465  17 HIS A    -4                                                      
REMARK 465  17 HIS A    -3                                                      
REMARK 465  17 HIS A    -2                                                      
REMARK 465  17 HIS A    -1                                                      
REMARK 465  17 HIS A     0                                                      
REMARK 465  17 MET A     1                                                      
REMARK 465  17 ASN A     2                                                      
REMARK 465  17 PHE A     3                                                      
REMARK 465  17 ASN A     4                                                      
REMARK 465  18 MET A    -6                                                      
REMARK 465  18 HIS A    -5                                                      
REMARK 465  18 HIS A    -4                                                      
REMARK 465  18 HIS A    -3                                                      
REMARK 465  18 HIS A    -2                                                      
REMARK 465  18 HIS A    -1                                                      
REMARK 465  18 HIS A     0                                                      
REMARK 465  18 MET A     1                                                      
REMARK 465  18 ASN A     2                                                      
REMARK 465  18 PHE A     3                                                      
REMARK 465  18 ASN A     4                                                      
REMARK 465  19 MET A    -6                                                      
REMARK 465  19 HIS A    -5                                                      
REMARK 465  19 HIS A    -4                                                      
REMARK 465  19 HIS A    -3                                                      
REMARK 465  19 HIS A    -2                                                      
REMARK 465  19 HIS A    -1                                                      
REMARK 465  19 HIS A     0                                                      
REMARK 465  19 MET A     1                                                      
REMARK 465  19 ASN A     2                                                      
REMARK 465  19 PHE A     3                                                      
REMARK 465  19 ASN A     4                                                      
REMARK 465  20 MET A    -6                                                      
REMARK 465  20 HIS A    -5                                                      
REMARK 465  20 HIS A    -4                                                      
REMARK 465  20 HIS A    -3                                                      
REMARK 465  20 HIS A    -2                                                      
REMARK 465  20 HIS A    -1                                                      
REMARK 465  20 HIS A     0                                                      
REMARK 465  20 MET A     1                                                      
REMARK 465  20 ASN A     2                                                      
REMARK 465  20 PHE A     3                                                      
REMARK 465  20 ASN A     4                                                      
REMARK 465  21 MET A    -6                                                      
REMARK 465  21 HIS A    -5                                                      
REMARK 465  21 HIS A    -4                                                      
REMARK 465  21 HIS A    -3                                                      
REMARK 465  21 HIS A    -2                                                      
REMARK 465  21 HIS A    -1                                                      
REMARK 465  21 HIS A     0                                                      
REMARK 465  21 MET A     1                                                      
REMARK 465  21 ASN A     2                                                      
REMARK 465  21 PHE A     3                                                      
REMARK 465  21 ASN A     4                                                      
REMARK 465  22 MET A    -6                                                      
REMARK 465  22 HIS A    -5                                                      
REMARK 465  22 HIS A    -4                                                      
REMARK 465  22 HIS A    -3                                                      
REMARK 465  22 HIS A    -2                                                      
REMARK 465  22 HIS A    -1                                                      
REMARK 465  22 HIS A     0                                                      
REMARK 465  22 MET A     1                                                      
REMARK 465  22 ASN A     2                                                      
REMARK 465  22 PHE A     3                                                      
REMARK 465  22 ASN A     4                                                      
REMARK 465  23 MET A    -6                                                      
REMARK 465  23 HIS A    -5                                                      
REMARK 465  23 HIS A    -4                                                      
REMARK 465  23 HIS A    -3                                                      
REMARK 465  23 HIS A    -2                                                      
REMARK 465  23 HIS A    -1                                                      
REMARK 465  23 HIS A     0                                                      
REMARK 465  23 MET A     1                                                      
REMARK 465  23 ASN A     2                                                      
REMARK 465  23 PHE A     3                                                      
REMARK 465  23 ASN A     4                                                      
REMARK 465  24 MET A    -6                                                      
REMARK 465  24 HIS A    -5                                                      
REMARK 465  24 HIS A    -4                                                      
REMARK 465  24 HIS A    -3                                                      
REMARK 465  24 HIS A    -2                                                      
REMARK 465  24 HIS A    -1                                                      
REMARK 465  24 HIS A     0                                                      
REMARK 465  24 MET A     1                                                      
REMARK 465  24 ASN A     2                                                      
REMARK 465  24 PHE A     3                                                      
REMARK 465  24 ASN A     4                                                      
REMARK 465  25 MET A    -6                                                      
REMARK 465  25 HIS A    -5                                                      
REMARK 465  25 HIS A    -4                                                      
REMARK 465  25 HIS A    -3                                                      
REMARK 465  25 HIS A    -2                                                      
REMARK 465  25 HIS A    -1                                                      
REMARK 465  25 HIS A     0                                                      
REMARK 465  25 MET A     1                                                      
REMARK 465  25 ASN A     2                                                      
REMARK 465  25 PHE A     3                                                      
REMARK 465  25 ASN A     4                                                      
REMARK 465  26 MET A    -6                                                      
REMARK 465  26 HIS A    -5                                                      
REMARK 465  26 HIS A    -4                                                      
REMARK 465  26 HIS A    -3                                                      
REMARK 465  26 HIS A    -2                                                      
REMARK 465  26 HIS A    -1                                                      
REMARK 465  26 HIS A     0                                                      
REMARK 465  26 MET A     1                                                      
REMARK 465  26 ASN A     2                                                      
REMARK 465  26 PHE A     3                                                      
REMARK 465  26 ASN A     4                                                      
REMARK 465  27 MET A    -6                                                      
REMARK 465  27 HIS A    -5                                                      
REMARK 465  27 HIS A    -4                                                      
REMARK 465  27 HIS A    -3                                                      
REMARK 465  27 HIS A    -2                                                      
REMARK 465  27 HIS A    -1                                                      
REMARK 465  27 HIS A     0                                                      
REMARK 465  27 MET A     1                                                      
REMARK 465  27 ASN A     2                                                      
REMARK 465  27 PHE A     3                                                      
REMARK 465  27 ASN A     4                                                      
REMARK 465  28 MET A    -6                                                      
REMARK 465  28 HIS A    -5                                                      
REMARK 465  28 HIS A    -4                                                      
REMARK 465  28 HIS A    -3                                                      
REMARK 465  28 HIS A    -2                                                      
REMARK 465  28 HIS A    -1                                                      
REMARK 465  28 HIS A     0                                                      
REMARK 465  28 MET A     1                                                      
REMARK 465  28 ASN A     2                                                      
REMARK 465  28 PHE A     3                                                      
REMARK 465  28 ASN A     4                                                      
REMARK 465  29 MET A    -6                                                      
REMARK 465  29 HIS A    -5                                                      
REMARK 465  29 HIS A    -4                                                      
REMARK 465  29 HIS A    -3                                                      
REMARK 465  29 HIS A    -2                                                      
REMARK 465  29 HIS A    -1                                                      
REMARK 465  29 HIS A     0                                                      
REMARK 465  29 MET A     1                                                      
REMARK 465  29 ASN A     2                                                      
REMARK 465  29 PHE A     3                                                      
REMARK 465  29 ASN A     4                                                      
REMARK 465  30 MET A    -6                                                      
REMARK 465  30 HIS A    -5                                                      
REMARK 465  30 HIS A    -4                                                      
REMARK 465  30 HIS A    -3                                                      
REMARK 465  30 HIS A    -2                                                      
REMARK 465  30 HIS A    -1                                                      
REMARK 465  30 HIS A     0                                                      
REMARK 465  30 MET A     1                                                      
REMARK 465  30 ASN A     2                                                      
REMARK 465  30 PHE A     3                                                      
REMARK 465  30 ASN A     4                                                      
REMARK 465  31 MET A    -6                                                      
REMARK 465  31 HIS A    -5                                                      
REMARK 465  31 HIS A    -4                                                      
REMARK 465  31 HIS A    -3                                                      
REMARK 465  31 HIS A    -2                                                      
REMARK 465  31 HIS A    -1                                                      
REMARK 465  31 HIS A     0                                                      
REMARK 465  31 MET A     1                                                      
REMARK 465  31 ASN A     2                                                      
REMARK 465  31 PHE A     3                                                      
REMARK 465  31 ASN A     4                                                      
REMARK 465  32 MET A    -6                                                      
REMARK 465  32 HIS A    -5                                                      
REMARK 465  32 HIS A    -4                                                      
REMARK 465  32 HIS A    -3                                                      
REMARK 465  32 HIS A    -2                                                      
REMARK 465  32 HIS A    -1                                                      
REMARK 465  32 HIS A     0                                                      
REMARK 465  32 MET A     1                                                      
REMARK 465  32 ASN A     2                                                      
REMARK 465  32 PHE A     3                                                      
REMARK 465  32 ASN A     4                                                      
REMARK 465  33 MET A    -6                                                      
REMARK 465  33 HIS A    -5                                                      
REMARK 465  33 HIS A    -4                                                      
REMARK 465  33 HIS A    -3                                                      
REMARK 465  33 HIS A    -2                                                      
REMARK 465  33 HIS A    -1                                                      
REMARK 465  33 HIS A     0                                                      
REMARK 465  33 MET A     1                                                      
REMARK 465  33 ASN A     2                                                      
REMARK 465  33 PHE A     3                                                      
REMARK 465  33 ASN A     4                                                      
REMARK 465  34 MET A    -6                                                      
REMARK 465  34 HIS A    -5                                                      
REMARK 465  34 HIS A    -4                                                      
REMARK 465  34 HIS A    -3                                                      
REMARK 465  34 HIS A    -2                                                      
REMARK 465  34 HIS A    -1                                                      
REMARK 465  34 HIS A     0                                                      
REMARK 465  34 MET A     1                                                      
REMARK 465  34 ASN A     2                                                      
REMARK 465  34 PHE A     3                                                      
REMARK 465  34 ASN A     4                                                      
REMARK 465  35 MET A    -6                                                      
REMARK 465  35 HIS A    -5                                                      
REMARK 465  35 HIS A    -4                                                      
REMARK 465  35 HIS A    -3                                                      
REMARK 465  35 HIS A    -2                                                      
REMARK 465  35 HIS A    -1                                                      
REMARK 465  35 HIS A     0                                                      
REMARK 465  35 MET A     1                                                      
REMARK 465  35 ASN A     2                                                      
REMARK 465  35 PHE A     3                                                      
REMARK 465  35 ASN A     4                                                      
REMARK 465  36 MET A    -6                                                      
REMARK 465  36 HIS A    -5                                                      
REMARK 465  36 HIS A    -4                                                      
REMARK 465  36 HIS A    -3                                                      
REMARK 465  36 HIS A    -2                                                      
REMARK 465  36 HIS A    -1                                                      
REMARK 465  36 HIS A     0                                                      
REMARK 465  36 MET A     1                                                      
REMARK 465  36 ASN A     2                                                      
REMARK 465  36 PHE A     3                                                      
REMARK 465  36 ASN A     4                                                      
REMARK 465  37 MET A    -6                                                      
REMARK 465  37 HIS A    -5                                                      
REMARK 465  37 HIS A    -4                                                      
REMARK 465  37 HIS A    -3                                                      
REMARK 465  37 HIS A    -2                                                      
REMARK 465  37 HIS A    -1                                                      
REMARK 465  37 HIS A     0                                                      
REMARK 465  37 MET A     1                                                      
REMARK 465  37 ASN A     2                                                      
REMARK 465  37 PHE A     3                                                      
REMARK 465  37 ASN A     4                                                      
REMARK 465  38 MET A    -6                                                      
REMARK 465  38 HIS A    -5                                                      
REMARK 465  38 HIS A    -4                                                      
REMARK 465  38 HIS A    -3                                                      
REMARK 465  38 HIS A    -2                                                      
REMARK 465  38 HIS A    -1                                                      
REMARK 465  38 HIS A     0                                                      
REMARK 465  38 MET A     1                                                      
REMARK 465  38 ASN A     2                                                      
REMARK 465  38 PHE A     3                                                      
REMARK 465  38 ASN A     4                                                      
REMARK 465  39 MET A    -6                                                      
REMARK 465  39 HIS A    -5                                                      
REMARK 465  39 HIS A    -4                                                      
REMARK 465  39 HIS A    -3                                                      
REMARK 465  39 HIS A    -2                                                      
REMARK 465  39 HIS A    -1                                                      
REMARK 465  39 HIS A     0                                                      
REMARK 465  39 MET A     1                                                      
REMARK 465  39 ASN A     2                                                      
REMARK 465  39 PHE A     3                                                      
REMARK 465  39 ASN A     4                                                      
REMARK 465  40 MET A    -6                                                      
REMARK 465  40 HIS A    -5                                                      
REMARK 465  40 HIS A    -4                                                      
REMARK 465  40 HIS A    -3                                                      
REMARK 465  40 HIS A    -2                                                      
REMARK 465  40 HIS A    -1                                                      
REMARK 465  40 HIS A     0                                                      
REMARK 465  40 MET A     1                                                      
REMARK 465  40 ASN A     2                                                      
REMARK 465  40 PHE A     3                                                      
REMARK 465  40 ASN A     4                                                      
REMARK 465  41 MET A    -6                                                      
REMARK 465  41 HIS A    -5                                                      
REMARK 465  41 HIS A    -4                                                      
REMARK 465  41 HIS A    -3                                                      
REMARK 465  41 HIS A    -2                                                      
REMARK 465  41 HIS A    -1                                                      
REMARK 465  41 HIS A     0                                                      
REMARK 465  41 MET A     1                                                      
REMARK 465  41 ASN A     2                                                      
REMARK 465  41 PHE A     3                                                      
REMARK 465  41 ASN A     4                                                      
REMARK 465  42 MET A    -6                                                      
REMARK 465  42 HIS A    -5                                                      
REMARK 465  42 HIS A    -4                                                      
REMARK 465  42 HIS A    -3                                                      
REMARK 465  42 HIS A    -2                                                      
REMARK 465  42 HIS A    -1                                                      
REMARK 465  42 HIS A     0                                                      
REMARK 465  42 MET A     1                                                      
REMARK 465  42 ASN A     2                                                      
REMARK 465  42 PHE A     3                                                      
REMARK 465  42 ASN A     4                                                      
REMARK 465  43 MET A    -6                                                      
REMARK 465  43 HIS A    -5                                                      
REMARK 465  43 HIS A    -4                                                      
REMARK 465  43 HIS A    -3                                                      
REMARK 465  43 HIS A    -2                                                      
REMARK 465  43 HIS A    -1                                                      
REMARK 465  43 HIS A     0                                                      
REMARK 465  43 MET A     1                                                      
REMARK 465  43 ASN A     2                                                      
REMARK 465  43 PHE A     3                                                      
REMARK 465  43 ASN A     4                                                      
REMARK 465  44 MET A    -6                                                      
REMARK 465  44 HIS A    -5                                                      
REMARK 465  44 HIS A    -4                                                      
REMARK 465  44 HIS A    -3                                                      
REMARK 465  44 HIS A    -2                                                      
REMARK 465  44 HIS A    -1                                                      
REMARK 465  44 HIS A     0                                                      
REMARK 465  44 MET A     1                                                      
REMARK 465  44 ASN A     2                                                      
REMARK 465  44 PHE A     3                                                      
REMARK 465  44 ASN A     4                                                      
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  2 TYR A 457   CB    TYR A 457   CG     -0.104                       
REMARK 500  2 TYR A 457   CD1   TYR A 457   CE1    -0.113                       
REMARK 500  2 GLU A 517   CB    GLU A 517   CG      0.139                       
REMARK 500  7 CYS A 323   CB    CYS A 323   SG     -0.108                       
REMARK 500  8 GLU A 544   CG    GLU A 544   CD      0.093                       
REMARK 500  9 GLU A 519   CB    GLU A 519   CG      0.139                       
REMARK 500  9 GLU A 519   CG    GLU A 519   CD      0.096                       
REMARK 500 10 PRO A  66   C     PRO A  67   N       0.115                       
REMARK 500 11 CYS A  89   CB    CYS A  89   SG     -0.101                       
REMARK 500 12 CYS A 323   CB    CYS A 323   SG     -0.106                       
REMARK 500 13 LYS A 155   CE    LYS A 155   NZ      0.152                       
REMARK 500 14 CYS A 106   CB    CYS A 106   SG      0.104                       
REMARK 500 15 GLU A 294   CG    GLU A 294   CD      0.098                       
REMARK 500 18 GLU A 498   CG    GLU A 498   CD      0.091                       
REMARK 500 19 CYS A 106   CB    CYS A 106   SG     -0.130                       
REMARK 500 19 LYS A 155   CE    LYS A 155   NZ      0.202                       
REMARK 500 20 CYS A 106   CB    CYS A 106   SG      0.138                       
REMARK 500 21 CYS A 106   CB    CYS A 106   SG      0.170                       
REMARK 500 21 GLU A 331   CB    GLU A 331   CG      0.130                       
REMARK 500 24 GLU A 331   CB    GLU A 331   CG      0.139                       
REMARK 500 27 GLU A 530   CB    GLU A 530   CG      0.115                       
REMARK 500 28 GLU A 451   CB    GLU A 451   CG      0.146                       
REMARK 500 30 ASP A 322   CB    ASP A 322   CG      0.130                       
REMARK 500 33 GLU A 294   CG    GLU A 294   CD      0.116                       
REMARK 500 33 TYR A 457   CE2   TYR A 457   CD2    -0.092                       
REMARK 500 40 CYS A 106   CB    CYS A 106   SG      0.221                       
REMARK 500 40 GLU A 517   CG    GLU A 517   CD     -0.097                       
REMARK 500 40 TRP A 526   C     ASP A 527   N       0.202                       
REMARK 500 42 CYS A  17   CB    CYS A  17   SG      0.151                       
REMARK 500 42 ASP A 527   C     PRO A 528   N      -0.115                       
REMARK 500 43 GLU A   9   CB    GLU A   9   CG      0.132                       
REMARK 500 43 PRO A  66   C     PRO A  67   N       0.135                       
REMARK 500 43 GLU A 530   CB    GLU A 530   CG      0.159                       
REMARK 500 43 GLU A 530   CG    GLU A 530   CD      0.108                       
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 VAL A 373   CG1 -  CB  -  CG2 ANGL. DEV. =  15.2 DEGREES          
REMARK 500  2 VAL A 373   CG1 -  CB  -  CG2 ANGL. DEV. =  14.4 DEGREES          
REMARK 500  3 ARG A 145   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.2 DEGREES          
REMARK 500  3 VAL A 373   CG1 -  CB  -  CG2 ANGL. DEV. =  14.3 DEGREES          
REMARK 500  4 CYS A 106   CA  -  CB  -  SG  ANGL. DEV. =   8.2 DEGREES          
REMARK 500  4 LEU A 300   CA  -  CB  -  CG  ANGL. DEV. =  15.0 DEGREES          
REMARK 500  4 VAL A 373   CG1 -  CB  -  CG2 ANGL. DEV. =  14.8 DEGREES          
REMARK 500  5 MET A 193   CB  -  CG  -  SD  ANGL. DEV. =  26.7 DEGREES          
REMARK 500  5 ARG A 330   NE  -  CZ  -  NH1 ANGL. DEV. =   3.1 DEGREES          
REMARK 500  5 VAL A 373   CG1 -  CB  -  CG2 ANGL. DEV. =  14.0 DEGREES          
REMARK 500  5 ARG A 464   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.8 DEGREES          
REMARK 500  6 VAL A 373   CG1 -  CB  -  CG2 ANGL. DEV. =  13.6 DEGREES          
REMARK 500  7 ARG A 145   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.1 DEGREES          
REMARK 500  7 VAL A 373   CG1 -  CB  -  CG2 ANGL. DEV. =  14.9 DEGREES          
REMARK 500  8 MET A 193   CA  -  CB  -  CG  ANGL. DEV. = -10.2 DEGREES          
REMARK 500  8 ARG A 330   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.3 DEGREES          
REMARK 500  8 LEU A 364   CA  -  CB  -  CG  ANGL. DEV. =  18.2 DEGREES          
REMARK 500  8 VAL A 373   CG1 -  CB  -  CG2 ANGL. DEV. =  15.6 DEGREES          
REMARK 500  9 VAL A 373   CG1 -  CB  -  CG2 ANGL. DEV. =  13.7 DEGREES          
REMARK 500 10 VAL A 373   CG1 -  CB  -  CG2 ANGL. DEV. =  14.6 DEGREES          
REMARK 500 10 ARG A 486   NE  -  CZ  -  NH1 ANGL. DEV. =   4.2 DEGREES          
REMARK 500 11 MET A 147   CG  -  SD  -  CE  ANGL. DEV. = -10.1 DEGREES          
REMARK 500 11 VAL A 373   CG1 -  CB  -  CG2 ANGL. DEV. =  15.1 DEGREES          
REMARK 500 12 MET A 147   CG  -  SD  -  CE  ANGL. DEV. = -10.4 DEGREES          
REMARK 500 12 VAL A 373   CG1 -  CB  -  CG2 ANGL. DEV. =  12.5 DEGREES          
REMARK 500 13 ARG A 145   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.5 DEGREES          
REMARK 500 13 VAL A 373   CG1 -  CB  -  CG2 ANGL. DEV. =  14.1 DEGREES          
REMARK 500 14 PHE A  22   CB  -  CG  -  CD2 ANGL. DEV. =   5.7 DEGREES          
REMARK 500 14 PHE A  22   CB  -  CG  -  CD1 ANGL. DEV. =  -4.8 DEGREES          
REMARK 500 14 VAL A 373   CG1 -  CB  -  CG2 ANGL. DEV. =  13.9 DEGREES          
REMARK 500 15 LEU A 121   CA  -  CB  -  CG  ANGL. DEV. =  15.2 DEGREES          
REMARK 500 15 MET A 308   CB  -  CG  -  SD  ANGL. DEV. =  23.9 DEGREES          
REMARK 500 15 VAL A 373   CG1 -  CB  -  CG2 ANGL. DEV. =  14.4 DEGREES          
REMARK 500 16 PHE A  22   CB  -  CG  -  CD1 ANGL. DEV. =   5.6 DEGREES          
REMARK 500 16 CYS A 256   CA  -  CB  -  SG  ANGL. DEV. =   9.2 DEGREES          
REMARK 500 16 VAL A 373   CG1 -  CB  -  CG2 ANGL. DEV. =  14.6 DEGREES          
REMARK 500 17 CYS A 106   CA  -  CB  -  SG  ANGL. DEV. =   6.8 DEGREES          
REMARK 500 17 VAL A 373   CG1 -  CB  -  CG2 ANGL. DEV. =  13.7 DEGREES          
REMARK 500 18 MET A 147   CG  -  SD  -  CE  ANGL. DEV. = -12.0 DEGREES          
REMARK 500 18 LYS A 155   CD  -  CE  -  NZ  ANGL. DEV. =  16.0 DEGREES          
REMARK 500 18 MET A 332   CB  -  CG  -  SD  ANGL. DEV. = -23.1 DEGREES          
REMARK 500 18 VAL A 373   CG1 -  CB  -  CG2 ANGL. DEV. =  12.5 DEGREES          
REMARK 500 19 LYS A 155   CD  -  CE  -  NZ  ANGL. DEV. =  15.9 DEGREES          
REMARK 500 19 VAL A 373   CG1 -  CB  -  CG2 ANGL. DEV. =  13.8 DEGREES          
REMARK 500 20 VAL A 373   CG1 -  CB  -  CG2 ANGL. DEV. =  14.8 DEGREES          
REMARK 500 20 MET A 425   CG  -  SD  -  CE  ANGL. DEV. = -13.0 DEGREES          
REMARK 500 20 ARG A 464   NE  -  CZ  -  NH1 ANGL. DEV. =   3.5 DEGREES          
REMARK 500 20 ARG A 464   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.9 DEGREES          
REMARK 500 21 VAL A 373   CG1 -  CB  -  CG2 ANGL. DEV. =  13.3 DEGREES          
REMARK 500 22 CYS A  17   CA  -  CB  -  SG  ANGL. DEV. =   7.1 DEGREES          
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     132 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 SER A   6      -53.02     68.83                                   
REMARK 500  1 MET A   8      -70.67    -31.32                                   
REMARK 500  1 ILE A  15       32.06    -84.71                                   
REMARK 500  1 ILE A 101      -62.11    -99.93                                   
REMARK 500  1 ASP A 157       59.75    -96.10                                   
REMARK 500  1 ASP A 179      -61.59    -14.00                                   
REMARK 500  1 SER A 218     -122.71     65.15                                   
REMARK 500  1 GLU A 295      -58.53      1.10                                   
REMARK 500  1 THR A 320     -159.93   -115.12                                   
REMARK 500  1 ALA A 321      -66.30    -25.71                                   
REMARK 500  1 VAL A 324      -32.11   -132.72                                   
REMARK 500  1 TYR A 350       59.27   -150.74                                   
REMARK 500  1 PHE A 354       36.74    -73.30                                   
REMARK 500  1 PRO A 363      -10.43    -25.94                                   
REMARK 500  1 LEU A 365      -34.83    -39.53                                   
REMARK 500  1 GLU A 368      -51.11    -21.82                                   
REMARK 500  1 PHE A 421      -59.77   -132.19                                   
REMARK 500  1 THR A 436     -148.31   -158.28                                   
REMARK 500  1 SER A 437      159.46    133.32                                   
REMARK 500  1 ARG A 461       74.62   -103.16                                   
REMARK 500  1 SER A 462       65.09    -61.99                                   
REMARK 500  1 ARG A 464      126.46     49.49                                   
REMARK 500  1 LYS A 467     -157.53    -74.81                                   
REMARK 500  1 HIS A 471      131.44    -39.55                                   
REMARK 500  1 THR A 472       -6.67     83.37                                   
REMARK 500  1 ASN A 516        7.36    -64.06                                   
REMARK 500  1 LYS A 531       91.61    -57.94                                   
REMARK 500  1 SER A 532      -40.93    144.71                                   
REMARK 500  1 SER A 542     -151.13   -135.08                                   
REMARK 500  2 PHE A 100     -114.53     -8.86                                   
REMARK 500  2 ILE A 101      -77.21    -21.66                                   
REMARK 500  2 LYS A 126      152.55    -45.92                                   
REMARK 500  2 SER A 218     -128.19     63.61                                   
REMARK 500  2 ARG A 234       92.55    -38.66                                   
REMARK 500  2 GLN A 288      -67.82    -20.41                                   
REMARK 500  2 ASN A 305       10.12    -65.01                                   
REMARK 500  2 LYS A 306       89.21     46.14                                   
REMARK 500  2 ALA A 321      -41.04    -25.58                                   
REMARK 500  2 TYR A 350       54.49   -150.53                                   
REMARK 500  2 PHE A 354       20.16    -79.79                                   
REMARK 500  2 MET A 362       43.63   -171.84                                   
REMARK 500  2 PRO A 363      -10.21    -22.23                                   
REMARK 500  2 THR A 406      134.65   -173.51                                   
REMARK 500  2 PHE A 421      -58.76   -130.95                                   
REMARK 500  2 HIS A 435      -20.97   -141.71                                   
REMARK 500  2 THR A 436     -113.53    -65.77                                   
REMARK 500  2 SER A 437      -76.82   -164.29                                   
REMARK 500  2 ARG A 461      102.55    -56.19                                   
REMARK 500  2 SER A 462      -38.99    -32.03                                   
REMARK 500  2 ARG A 464      126.94     48.22                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS    1395 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 HIS A  435     THR A  436          1      -142.77                    
REMARK 500 MET A  460     ARG A  461          1       137.72                    
REMARK 500 ARG A  461     SER A  462          1      -149.34                    
REMARK 500 LYS A   92     ASP A   93          2      -144.50                    
REMARK 500 ILE A  101     THR A  102          2      -142.58                    
REMARK 500 ASP A  273     ASN A  274          2       147.69                    
REMARK 500 GLN A  361     MET A  362          2       146.56                    
REMARK 500 VAL A    5     SER A    6          3      -137.22                    
REMARK 500 GLU A    9     LYS A   10          3       149.68                    
REMARK 500 LYS A   14     ILE A   15          3       149.64                    
REMARK 500 LYS A  327     HIS A  328          3       144.97                    
REMARK 500 HIS A  435     THR A  436          3      -111.75                    
REMARK 500 SER A  437     GLY A  438          3      -147.78                    
REMARK 500 SER A  177     GLU A  178          4       145.27                    
REMARK 500 THR A  439     PRO A  440          4      -148.60                    
REMARK 500 SER A    6     LEU A    7          6      -145.39                    
REMARK 500 LEU A  121     ASN A  122          6       144.06                    
REMARK 500 ALA A  321     ASP A  322          6       145.72                    
REMARK 500 GLY A  463     ARG A  464          6       141.48                    
REMARK 500 ASP A   99     PHE A  100          7      -148.90                    
REMARK 500 VAL A  105     CYS A  106          8       146.99                    
REMARK 500 ASP A  322     CYS A  323          8       141.84                    
REMARK 500 SER A    6     LEU A    7          9       145.09                    
REMARK 500 CYS A  106     GLY A  107          9      -147.63                    
REMARK 500 ASP A  273     ASN A  274          9       139.21                    
REMARK 500 GLN A  319     THR A  320          9       148.37                    
REMARK 500 ARG A  461     SER A  462          9      -140.09                    
REMARK 500 LEU A  121     ASN A  122         10       136.36                    
REMARK 500 GLY A  465     VAL A  466         10       146.22                    
REMARK 500 ILE A  518     GLU A  519         10       147.34                    
REMARK 500 ASP A   99     PHE A  100         11      -142.77                    
REMARK 500 THR A  436     SER A  437         11       136.06                    
REMARK 500 ILE A  518     GLU A  519         11       131.34                    
REMARK 500 PHE A  100     ILE A  101         12      -144.31                    
REMARK 500 ASP A  273     ASN A  274         12       140.01                    
REMARK 500 ASP A  322     CYS A  323         12       144.67                    
REMARK 500 THR A  125     LYS A  126         13       148.44                    
REMARK 500 ALA A  252     ASN A  253         13      -148.24                    
REMARK 500 ASP A  273     ASN A  274         13       148.88                    
REMARK 500 PRO A  363     LEU A  364         13       146.67                    
REMARK 500 THR A  436     SER A  437         13       136.81                    
REMARK 500 SER A  462     GLY A  463         13       145.23                    
REMARK 500 VAL A    5     SER A    6         14      -142.88                    
REMARK 500 LEU A    7     MET A    8         14      -125.12                    
REMARK 500 LEU A  364     LEU A  365         14       137.41                    
REMARK 500 SER A  437     GLY A  438         14       141.14                    
REMARK 500 GLY A  463     ARG A  464         14      -142.77                    
REMARK 500 LEU A    7     MET A    8         15      -149.81                    
REMARK 500 LEU A    7     MET A    8         16      -142.38                    
REMARK 500 LYS A  104     VAL A  105         16      -142.42                    
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     219 NON CIS, NON-TRANS OMEGA OUTLIERS.            
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 834        DISTANCE =  6.34 ANGSTROMS                       
REMARK 525    HOH A 821        DISTANCE =  6.16 ANGSTROMS                       
REMARK 525    HOH A 822        DISTANCE =  6.26 ANGSTROMS                       
REMARK 525    HOH A 840        DISTANCE =  5.87 ANGSTROMS                       
REMARK 525    HOH A 841        DISTANCE =  6.79 ANGSTROMS                       
REMARK 525    HOH A 838        DISTANCE =  5.82 ANGSTROMS                       
REMARK 525    HOH A 818        DISTANCE =  6.53 ANGSTROMS                       
REMARK 525    HOH A 817        DISTANCE =  6.39 ANGSTROMS                       
REMARK 525    HOH A 819        DISTANCE =  5.83 ANGSTROMS                       
REMARK 525    HOH A 830        DISTANCE =  5.89 ANGSTROMS                       
REMARK 525    HOH A 824        DISTANCE =  6.04 ANGSTROMS                       
REMARK 525    HOH A 825        DISTANCE =  7.94 ANGSTROMS                       
REMARK 525    HOH A 806        DISTANCE =  6.35 ANGSTROMS                       
REMARK 525    HOH A 814        DISTANCE =  6.54 ANGSTROMS                       
REMARK 525    HOH A 824        DISTANCE =  5.85 ANGSTROMS                       
REMARK 525    HOH A 836        DISTANCE =  6.06 ANGSTROMS                       
REMARK 525    HOH A 831        DISTANCE =  5.99 ANGSTROMS                       
REMARK 525    HOH A 842        DISTANCE =  6.52 ANGSTROMS                       
REMARK 525    HOH A 832        DISTANCE =  6.10 ANGSTROMS                       
REMARK 525    HOH A 833        DISTANCE =  6.62 ANGSTROMS                       
REMARK 525    HOH A 823        DISTANCE =  5.96 ANGSTROMS                       
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 5IVK   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5IVD   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5IVI   RELATED DB: PDB                                   
DBREF  5IVH A    1   570  UNP    Q25252   Q25252_LUCCU     1    570             
SEQADV 5IVH MET A   -6  UNP  Q25252              INITIATING METHIONINE          
SEQADV 5IVH HIS A   -5  UNP  Q25252              EXPRESSION TAG                 
SEQADV 5IVH HIS A   -4  UNP  Q25252              EXPRESSION TAG                 
SEQADV 5IVH HIS A   -3  UNP  Q25252              EXPRESSION TAG                 
SEQADV 5IVH HIS A   -2  UNP  Q25252              EXPRESSION TAG                 
SEQADV 5IVH HIS A   -1  UNP  Q25252              EXPRESSION TAG                 
SEQADV 5IVH HIS A    0  UNP  Q25252              EXPRESSION TAG                 
SEQADV 5IVH ALA A   83  UNP  Q25252    ASP    83 CONFLICT                       
SEQADV 5IVH LEU A  364  UNP  Q25252    MET   364 CONFLICT                       
SEQADV 5IVH PHE A  419  UNP  Q25252    ILE   419 CONFLICT                       
SEQADV 5IVH THR A  472  UNP  Q25252    ALA   472 CONFLICT                       
SEQADV 5IVH THR A  505  UNP  Q25252    ILE   505 CONFLICT                       
SEQADV 5IVH GLU A  530  UNP  Q25252    LYS   530 CONFLICT                       
SEQADV 5IVH GLY A  554  UNP  Q25252    ASP   554 CONFLICT                       
SEQRES   1 A  577  MET HIS HIS HIS HIS HIS HIS MET ASN PHE ASN VAL SER          
SEQRES   2 A  577  LEU MET GLU LYS LEU LYS TRP LYS ILE LYS CYS ILE GLU          
SEQRES   3 A  577  ASN LYS PHE LEU ASN TYR ARG LEU THR THR ASN GLU THR          
SEQRES   4 A  577  VAL VAL ALA GLU THR GLU TYR GLY LYS VAL LYS GLY VAL          
SEQRES   5 A  577  LYS ARG LEU THR VAL TYR ASP ASP SER TYR TYR SER PHE          
SEQRES   6 A  577  GLU GLY ILE PRO TYR ALA GLN PRO PRO VAL GLY GLU LEU          
SEQRES   7 A  577  ARG PHE LYS ALA PRO GLN ARG PRO THR PRO TRP ALA GLY          
SEQRES   8 A  577  VAL ARG ASP CYS CYS ASN HIS LYS ASP LYS SER VAL GLN          
SEQRES   9 A  577  VAL ASP PHE ILE THR GLY LYS VAL CYS GLY SER GLU ASP          
SEQRES  10 A  577  CYS LEU TYR LEU SER VAL TYR THR ASN ASN LEU ASN PRO          
SEQRES  11 A  577  GLU THR LYS ARG PRO VAL LEU VAL TYR ILE HIS GLY GLY          
SEQRES  12 A  577  GLY PHE ILE ILE GLY GLU ASN HIS ARG ASP MET TYR GLY          
SEQRES  13 A  577  PRO ASP TYR PHE ILE LYS LYS ASP VAL VAL LEU ILE ASN          
SEQRES  14 A  577  ILE GLN TYR ARG LEU GLY ALA LEU GLY PHE LEU SER LEU          
SEQRES  15 A  577  ASN SER GLU ASP LEU ASN VAL PRO GLY ASN ALA GLY LEU          
SEQRES  16 A  577  LYS ASP GLN VAL MET ALA LEU ARG TRP ILE LYS ASN ASN          
SEQRES  17 A  577  CYS ALA ASN PHE GLY GLY ASN PRO ASP ASN ILE THR VAL          
SEQRES  18 A  577  PHE GLY GLU SER ALA GLY ALA ALA SER THR HIS TYR MET          
SEQRES  19 A  577  MET LEU THR GLU GLN THR ARG GLY LEU PHE HIS ARG GLY          
SEQRES  20 A  577  ILE LEU MET SER GLY ASN ALA ILE CYS PRO TRP ALA ASN          
SEQRES  21 A  577  THR GLN CYS GLN HIS ARG ALA PHE THR LEU ALA LYS LEU          
SEQRES  22 A  577  ALA GLY TYR LYS GLY GLU ASP ASN ASP LYS ASP VAL LEU          
SEQRES  23 A  577  GLU PHE LEU MET LYS ALA LYS PRO GLN ASP LEU ILE LYS          
SEQRES  24 A  577  LEU GLU GLU LYS VAL LEU THR LEU GLU GLU ARG THR ASN          
SEQRES  25 A  577  LYS VAL MET PHE PRO PHE GLY PRO THR VAL GLU PRO TYR          
SEQRES  26 A  577  GLN THR ALA ASP CYS VAL LEU PRO LYS HIS PRO ARG GLU          
SEQRES  27 A  577  MET VAL LYS THR ALA TRP GLY ASN SER ILE PRO THR MET          
SEQRES  28 A  577  MET GLY ASN THR SER TYR GLU GLY LEU PHE PHE THR SER          
SEQRES  29 A  577  ILE LEU LYS GLN MET PRO LEU LEU VAL LYS GLU LEU GLU          
SEQRES  30 A  577  THR CYS VAL ASN PHE VAL PRO SER GLU LEU ALA ASP ALA          
SEQRES  31 A  577  GLU ARG THR ALA PRO GLU THR LEU GLU MET GLY ALA LYS          
SEQRES  32 A  577  ILE LYS LYS ALA HIS VAL THR GLY GLU THR PRO THR ALA          
SEQRES  33 A  577  ASP ASN PHE MET ASP LEU CYS SER HIS PHE TYR PHE TRP          
SEQRES  34 A  577  PHE PRO MET HIS ARG LEU LEU GLN LEU ARG PHE ASN HIS          
SEQRES  35 A  577  THR SER GLY THR PRO VAL TYR LEU TYR ARG PHE ASP PHE          
SEQRES  36 A  577  ASP SER GLU ASP LEU ILE ASN PRO TYR ARG ILE MET ARG          
SEQRES  37 A  577  SER GLY ARG GLY VAL LYS GLY VAL SER HIS THR ASP GLU          
SEQRES  38 A  577  LEU THR TYR PHE PHE TRP ASN GLN LEU ALA LYS ARG MET          
SEQRES  39 A  577  PRO LYS GLU SER ARG GLU TYR LYS THR ILE GLU ARG MET          
SEQRES  40 A  577  THR GLY ILE TRP THR GLN PHE ALA THR THR GLY ASN PRO          
SEQRES  41 A  577  TYR SER ASN GLU ILE GLU GLY MET GLU ASN VAL SER TRP          
SEQRES  42 A  577  ASP PRO ILE GLU LYS SER ASP GLU VAL TYR LYS CYS LEU          
SEQRES  43 A  577  ASN ILE SER ASP GLU LEU LYS MET ILE ASP VAL PRO GLU          
SEQRES  44 A  577  MET GLY LYS ILE LYS GLN TRP GLU SER MET PHE GLU LYS          
SEQRES  45 A  577  HIS ARG ASP LEU PHE                                          
FORMUL   2  HOH   *234(H2 O)                                                    
HELIX    1 AA1 SER A    6  LEU A   27  1                                  22    
HELIX    2 AA2 VAL A   68  ARG A   72  5                                   5    
HELIX    3 AA3 TYR A  152  LYS A  156  5                                   5    
HELIX    4 AA4 LEU A  167  LEU A  173  1                                   7    
HELIX    5 AA5 SER A  177  ASN A  181  5                                   5    
HELIX    6 AA6 ASN A  185  CYS A  202  1                                  18    
HELIX    7 AA7 ALA A  203  PHE A  205  5                                   3    
HELIX    8 AA8 SER A  218  THR A  230  1                                  13    
HELIX    9 AA9 GLU A  231  ARG A  234  5                                   4    
HELIX   10 AB1 CYS A  249  ASN A  253  5                                   5    
HELIX   11 AB2 HIS A  258  ALA A  267  1                                  10    
HELIX   12 AB3 ASN A  274  MET A  283  1                                  10    
HELIX   13 AB4 LYS A  286  GLU A  295  1                                  10    
HELIX   14 AB5 THR A  299  ASN A  305  1                                   7    
HELIX   15 AB6 HIS A  328  VAL A  333  1                                   6    
HELIX   16 AB7 LYS A  334  THR A  335  5                                   2    
HELIX   17 AB8 ALA A  336  ILE A  341  5                                   6    
HELIX   18 AB9 TYR A  350  PHE A  354  5                                   5    
HELIX   19 AC1 PHE A  355  GLN A  361  1                                   7    
HELIX   20 AC2 MET A  362  THR A  371  5                                  10    
HELIX   21 AC3 CYS A  372  VAL A  376  5                                   5    
HELIX   22 AC4 ALA A  387  VAL A  402  1                                  16    
HELIX   23 AC5 THR A  408  PHE A  421  1                                  14    
HELIX   24 AC6 PHE A  421  ASN A  434  1                                  14    
HELIX   25 AC7 PRO A  456  ARG A  461  1                                   6    
HELIX   26 AC8 THR A  472  PHE A  478  5                                   7    
HELIX   27 AC9 SER A  491  GLY A  511  1                                  21    
HELIX   28 AD1 GLU A  552  SER A  561  1                                  10    
HELIX   29 AD2 MET A  562  GLU A  564  5                                   3    
HELIX   30 AD3 HIS A  566  PHE A  570  5                                   5    
SHEET    1 AA1 3 THR A  28  ALA A  35  0                                        
SHEET    2 AA1 3 LYS A  41  LEU A  48 -1  O  LYS A  46   N  GLU A  31           
SHEET    3 AA1 3 VAL A  85  ASP A  87  1  O  ARG A  86   N  LYS A  43           
SHEET    1 AA212 THR A  28  ALA A  35  0                                        
SHEET    2 AA212 LYS A  41  LEU A  48 -1  O  LYS A  46   N  GLU A  31           
SHEET    3 AA212 SER A  54  PRO A  62 -1  O  TYR A  55   N  ARG A  47           
SHEET    4 AA212 TYR A 113  THR A 118 -1  O  VAL A 116   N  PHE A  58           
SHEET    5 AA212 VAL A 159  ILE A 163 -1  O  LEU A 160   N  TYR A 117           
SHEET    6 AA212 ARG A 127  ILE A 133  1  N  TYR A 132   O  ILE A 161           
SHEET    7 AA212 GLY A 207  GLU A 217  1  O  THR A 213   N  VAL A 131           
SHEET    8 AA212 ARG A 239  MET A 243  1  O  MET A 243   N  GLY A 216           
SHEET    9 AA212 THR A 343  THR A 348  1  O  MET A 344   N  LEU A 242           
SHEET   10 AA212 VAL A 441  PHE A 446  1  O  TYR A 442   N  MET A 345           
SHEET   11 AA212 LYS A 537  ILE A 541  1  O  ILE A 541   N  ARG A 445           
SHEET   12 AA212 LEU A 545  ASP A 549 -1  O  LYS A 546   N  ASN A 540           
SHEET    1 AA3 2 GLN A  97  VAL A  98  0                                        
SHEET    2 AA3 2 VAL A 105  CYS A 106 -1  O  CYS A 106   N  GLN A  97           
CRYST1   48.574  100.472  221.715  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      0.020587  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.009953  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.004510        0.00000                         
MODEL        1                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL        2                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL        3                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL        4                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL        5                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL        6                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL        7                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL        8                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL        9                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       10                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       11                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       12                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       13                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       14                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       15                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       16                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       17                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       18                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       19                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       20                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       21                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       22                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       23                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       24                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       25                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       26                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       27                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       28                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       29                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       30                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       31                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       32                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       33                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       34                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       35                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       36                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       37                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       38                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       39                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       40                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       41                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       42                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       43                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MODEL       44                                                                  
TER    9038      PHE A 570                                                      
ENDMDL                                                                          
MASTER     1008    0    0   30   17    0    0    6 4791    1    0   45          
END                                                                             

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Please cite: Lenfant 2013 Nucleic.Acids.Res. or Marchot Chatonnet 2012 Prot.Pept Lett.
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