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Database: PDB
Entry: 2XAQ
LinkDB: 2XAQ
Original site: 2XAQ 
HEADER    TRANSCRIPTION                           31-MAR-10   2XAQ              
TITLE     CRYSTAL STRUCTURE OF LSD1-COREST IN COMPLEX WITH A                    
TITLE    2 TRANYLCYPROMINE DERIVATIVE (MC2584, 13B)                             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: LYSINE-SPECIFIC HISTONE DEMETHYLASE 1;                     
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: LYSINE-SPECIFIC HISTONE DEMETHYLASE LSD1,                   
COMPND   5  FLAVIN-CONTAINING AMINE OXIDASE DOMAIN-CONTAINING PROTEIN           
COMPND   6  2, BRAF35-HDAC COMPLEX PROTEIN BHC110;                              
COMPND   7 EC: 1.-.-.-;                                                         
COMPND   8 ENGINEERED: YES;                                                     
COMPND   9 MOL_ID: 2;                                                           
COMPND  10 MOLECULE: REST COREPRESSOR 1;                                        
COMPND  11 CHAIN: B;                                                            
COMPND  12 SYNONYM: COREPRESSOR COREST, PROTEIN COREST;                         
COMPND  13 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_TAXID: 9606;                                                
SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   5 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   6 MOL_ID: 2;                                                           
SOURCE   7 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   8 ORGANISM_TAXID: 9606;                                                
SOURCE   9 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  10 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    AMINE OXIDASE, CHROMATIN REGULATOR, HISTONE INHIBITOR                 
KEYWDS   2 BINDING, METHYLATION, NUCLEOSOME CORE, OXIDOREDUCTASE,               
KEYWDS   3 OXIDOREDUCTASE/REPRESSOR COMPLEX, CHROMATIN REMODELLING,             
KEYWDS   4 TRANSCRIPTION                                                        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.BINDA,S.VALENTE,M.ROMANENGHI,S.PILOTTO,R.CIRILLI,                   
AUTHOR   2 A.KARYTINOS,G.CIOSSANI,O.A.BOTRUGNO,F.FORNERIS,M.TARDUGNO,           
AUTHOR   3 D.E.EDMONDSON,S.MINUCCI,A.MATTEVI,A.MAI                              
REVDAT   2   12-OCT-11 2XAQ    1       JRNL   REMARK VERSN                      
REVDAT   1   05-MAY-10 2XAQ    0                                                
JRNL        AUTH   C.BINDA,S.VALENTE,M.ROMANENGHI,S.PILOTTO,R.CIRILLI,          
JRNL        AUTH 2 A.KARYTINOS,G.CIOSSANI,O.A.BOTRUGNO,F.FORNERIS,              
JRNL        AUTH 3 M.TARDUGNO,D.E.EDMONDSON,S.MINUCCI,A.MATTEVI,A.MAI           
JRNL        TITL   BIOCHEMICAL, STRUCTURAL, AND BIOLOGICAL EVALUATION           
JRNL        TITL 2 OF TRANYLCYPROMINE DERIVATIVES AS INHIBITORS OF              
JRNL        TITL 3 HISTONE DEMETHYLASES LSD1 AND LSD2.                          
JRNL        REF    J.AM.CHEM.SOC.                V. 132  6827 2010              
JRNL        REFN                   ISSN 0002-7863                               
JRNL        PMID   20415477                                                     
JRNL        DOI    10.1021/JA101557K                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    3.20 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.5.0109                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 3.20                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 99.96                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NONE                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.96                          
REMARK   3   NUMBER OF REFLECTIONS             : 41775                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.24324                         
REMARK   3   R VALUE            (WORKING SET) : 0.24280                         
REMARK   3   FREE R VALUE                     : 0.26380                         
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 1.9                             
REMARK   3   FREE R VALUE TEST SET COUNT      : 822                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 3.200                        
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 3.283                        
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 3052                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 100.00                       
REMARK   3   BIN R VALUE           (WORKING SET) : 0.433                        
REMARK   3   BIN FREE R VALUE SET COUNT          : 58                           
REMARK   3   BIN FREE R VALUE                    : 0.449                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 6293                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 72                                      
REMARK   3   SOLVENT ATOMS            : 0                                       
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 92.591                         
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 11.58                                                
REMARK   3    B22 (A**2) : -16.40                                               
REMARK   3    B33 (A**2) : 4.81                                                 
REMARK   3    B12 (A**2) : 0.00                                                 
REMARK   3    B13 (A**2) : 0.00                                                 
REMARK   3    B23 (A**2) : 0.00                                                 
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.489         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.332         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.260         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 15.280        
REMARK   3                                                                      
REMARK   3  CORRELATION COEFFICIENTS.                                           
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.921                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.906                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  6501 ; 0.018 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  8821 ; 2.074 ; 1.976       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   797 ; 8.911 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   295 ;41.070 ;24.475       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):  1130 ;24.810 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    42 ;21.436 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   987 ; 0.143 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  4898 ; 0.010 ; 0.021       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  3984 ; 0.924 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  6437 ; 1.739 ; 2.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  2517 ; 2.107 ; 3.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  2384 ; 3.730 ; 4.500       
REMARK   3                                                                      
REMARK   3  ANISOTROPIC THERMAL FACTOR RESTRAINTS.   COUNT   RMS    WEIGHT      
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.40                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE          
REMARK   3   RIDING POSITIONS.                                                  
REMARK   4                                                                      
REMARK   4 2XAQ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 06-APR-10.                  
REMARK 100 THE PDBE ID CODE IS EBI-43520.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SLS                                
REMARK 200  BEAMLINE                       : X06SA                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : PSI PILATUS 6M                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 42599                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 3.20                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 30.00                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.0                                
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 5.1                                
REMARK 200  R MERGE                    (I) : 0.12                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 9.20                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 71.8                                      
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 4.37                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: SODIUM-POTASSIUM TARTRATE, ADA           
REMARK 280  BUFFER PH 6.5                                                       
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 2 2 2                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z                                                 
REMARK 290       3555   -X,Y,-Z                                                 
REMARK 290       4555   X,-Y,-Z                                                 
REMARK 290       5555   X+1/2,Y+1/2,Z+1/2                                       
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+1/2                                     
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000       60.05100            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       90.17300            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000      117.96400            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       60.05100            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       90.17300            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000      117.96400            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       60.05100            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       90.17300            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000      117.96400            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       60.05100            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       90.17300            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000      117.96400            
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 6720 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 37790 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -46.8 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
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     MET A     1                                                      
REMARK 465     LEU A     2                                                      
REMARK 465     SER A     3                                                      
REMARK 465     GLY A     4                                                      
REMARK 465     LYS A     5                                                      
REMARK 465     LYS A     6                                                      
REMARK 465     ALA A     7                                                      
REMARK 465     ALA A     8                                                      
REMARK 465     ALA A     9                                                      
REMARK 465     ALA A    10                                                      
REMARK 465     ALA A    11                                                      
REMARK 465     ALA A    12                                                      
REMARK 465     ALA A    13                                                      
REMARK 465     ALA A    14                                                      
REMARK 465     ALA A    15                                                      
REMARK 465     ALA A    16                                                      
REMARK 465     ALA A    17                                                      
REMARK 465     ALA A    18                                                      
REMARK 465     THR A    19                                                      
REMARK 465     GLY A    20                                                      
REMARK 465     THR A    21                                                      
REMARK 465     GLU A    22                                                      
REMARK 465     ALA A    23                                                      
REMARK 465     GLY A    24                                                      
REMARK 465     PRO A    25                                                      
REMARK 465     GLY A    26                                                      
REMARK 465     THR A    27                                                      
REMARK 465     ALA A    28                                                      
REMARK 465     GLY A    29                                                      
REMARK 465     GLY A    30                                                      
REMARK 465     SER A    31                                                      
REMARK 465     GLU A    32                                                      
REMARK 465     ASN A    33                                                      
REMARK 465     GLY A    34                                                      
REMARK 465     SER A    35                                                      
REMARK 465     GLU A    36                                                      
REMARK 465     VAL A    37                                                      
REMARK 465     ALA A    38                                                      
REMARK 465     ALA A    39                                                      
REMARK 465     GLN A    40                                                      
REMARK 465     PRO A    41                                                      
REMARK 465     ALA A    42                                                      
REMARK 465     GLY A    43                                                      
REMARK 465     LEU A    44                                                      
REMARK 465     SER A    45                                                      
REMARK 465     GLY A    46                                                      
REMARK 465     PRO A    47                                                      
REMARK 465     ALA A    48                                                      
REMARK 465     GLU A    49                                                      
REMARK 465     VAL A    50                                                      
REMARK 465     GLY A    51                                                      
REMARK 465     PRO A    52                                                      
REMARK 465     GLY A    53                                                      
REMARK 465     ALA A    54                                                      
REMARK 465     VAL A    55                                                      
REMARK 465     GLY A    56                                                      
REMARK 465     GLU A    57                                                      
REMARK 465     ARG A    58                                                      
REMARK 465     THR A    59                                                      
REMARK 465     PRO A    60                                                      
REMARK 465     ARG A    61                                                      
REMARK 465     LYS A    62                                                      
REMARK 465     LYS A    63                                                      
REMARK 465     GLU A    64                                                      
REMARK 465     PRO A    65                                                      
REMARK 465     PRO A    66                                                      
REMARK 465     ARG A    67                                                      
REMARK 465     ALA A    68                                                      
REMARK 465     SER A    69                                                      
REMARK 465     PRO A    70                                                      
REMARK 465     PRO A    71                                                      
REMARK 465     GLY A    72                                                      
REMARK 465     GLY A    73                                                      
REMARK 465     LEU A    74                                                      
REMARK 465     ALA A    75                                                      
REMARK 465     GLU A    76                                                      
REMARK 465     PRO A    77                                                      
REMARK 465     PRO A    78                                                      
REMARK 465     GLY A    79                                                      
REMARK 465     SER A    80                                                      
REMARK 465     ALA A    81                                                      
REMARK 465     GLY A    82                                                      
REMARK 465     PRO A    83                                                      
REMARK 465     GLN A    84                                                      
REMARK 465     ALA A    85                                                      
REMARK 465     GLY A    86                                                      
REMARK 465     PRO A    87                                                      
REMARK 465     THR A    88                                                      
REMARK 465     VAL A    89                                                      
REMARK 465     VAL A    90                                                      
REMARK 465     PRO A    91                                                      
REMARK 465     GLY A    92                                                      
REMARK 465     SER A    93                                                      
REMARK 465     ALA A    94                                                      
REMARK 465     THR A    95                                                      
REMARK 465     PRO A    96                                                      
REMARK 465     MET A    97                                                      
REMARK 465     GLU A    98                                                      
REMARK 465     THR A    99                                                      
REMARK 465     GLY A   100                                                      
REMARK 465     ILE A   101                                                      
REMARK 465     ALA A   102                                                      
REMARK 465     GLU A   103                                                      
REMARK 465     THR A   104                                                      
REMARK 465     PRO A   105                                                      
REMARK 465     GLU A   106                                                      
REMARK 465     GLY A   107                                                      
REMARK 465     ARG A   108                                                      
REMARK 465     ARG A   109                                                      
REMARK 465     THR A   110                                                      
REMARK 465     SER A   111                                                      
REMARK 465     ARG A   112                                                      
REMARK 465     ARG A   113                                                      
REMARK 465     LYS A   114                                                      
REMARK 465     ARG A   115                                                      
REMARK 465     ALA A   116                                                      
REMARK 465     LYS A   117                                                      
REMARK 465     VAL A   118                                                      
REMARK 465     GLU A   119                                                      
REMARK 465     TYR A   120                                                      
REMARK 465     ARG A   121                                                      
REMARK 465     GLU A   122                                                      
REMARK 465     MET A   123                                                      
REMARK 465     ASP A   124                                                      
REMARK 465     GLU A   125                                                      
REMARK 465     SER A   126                                                      
REMARK 465     LEU A   127                                                      
REMARK 465     ALA A   128                                                      
REMARK 465     ASN A   129                                                      
REMARK 465     LEU A   130                                                      
REMARK 465     SER A   131                                                      
REMARK 465     GLU A   132                                                      
REMARK 465     ASP A   133                                                      
REMARK 465     GLU A   134                                                      
REMARK 465     TYR A   135                                                      
REMARK 465     TYR A   136                                                      
REMARK 465     SER A   137                                                      
REMARK 465     GLU A   138                                                      
REMARK 465     GLU A   139                                                      
REMARK 465     GLU A   140                                                      
REMARK 465     ARG A   141                                                      
REMARK 465     ASN A   142                                                      
REMARK 465     ALA A   143                                                      
REMARK 465     LYS A   144                                                      
REMARK 465     ALA A   145                                                      
REMARK 465     GLU A   146                                                      
REMARK 465     LYS A   147                                                      
REMARK 465     GLU A   148                                                      
REMARK 465     LYS A   149                                                      
REMARK 465     LYS A   150                                                      
REMARK 465     LEU A   151                                                      
REMARK 465     PRO A   152                                                      
REMARK 465     PRO A   153                                                      
REMARK 465     PRO A   154                                                      
REMARK 465     PRO A   155                                                      
REMARK 465     PRO A   156                                                      
REMARK 465     GLN A   157                                                      
REMARK 465     ALA A   158                                                      
REMARK 465     PRO A   159                                                      
REMARK 465     PRO A   160                                                      
REMARK 465     GLU A   161                                                      
REMARK 465     GLU A   162                                                      
REMARK 465     GLU A   163                                                      
REMARK 465     ASN A   164                                                      
REMARK 465     GLU A   165                                                      
REMARK 465     SER A   166                                                      
REMARK 465     GLU A   167                                                      
REMARK 465     PRO A   168                                                      
REMARK 465     GLU A   169                                                      
REMARK 465     GLU A   170                                                      
REMARK 465     PRO A   837                                                      
REMARK 465     ARG A   838                                                      
REMARK 465     GLN A   839                                                      
REMARK 465     ALA A   840                                                      
REMARK 465     THR A   841                                                      
REMARK 465     PRO A   842                                                      
REMARK 465     GLY A   843                                                      
REMARK 465     VAL A   844                                                      
REMARK 465     PRO A   845                                                      
REMARK 465     ALA A   846                                                      
REMARK 465     GLN A   847                                                      
REMARK 465     GLN A   848                                                      
REMARK 465     SER A   849                                                      
REMARK 465     PRO A   850                                                      
REMARK 465     SER A   851                                                      
REMARK 465     MET A   852                                                      
REMARK 465     MET B     1                                                      
REMARK 465     VAL B     2                                                      
REMARK 465     GLU B     3                                                      
REMARK 465     LYS B     4                                                      
REMARK 465     GLY B     5                                                      
REMARK 465     PRO B     6                                                      
REMARK 465     GLU B     7                                                      
REMARK 465     VAL B     8                                                      
REMARK 465     SER B     9                                                      
REMARK 465     GLY B    10                                                      
REMARK 465     LYS B    11                                                      
REMARK 465     ARG B    12                                                      
REMARK 465     ARG B    13                                                      
REMARK 465     GLY B    14                                                      
REMARK 465     ARG B    15                                                      
REMARK 465     ASN B    16                                                      
REMARK 465     ASN B    17                                                      
REMARK 465     ALA B    18                                                      
REMARK 465     ALA B    19                                                      
REMARK 465     ALA B    20                                                      
REMARK 465     SER B    21                                                      
REMARK 465     ALA B    22                                                      
REMARK 465     SER B    23                                                      
REMARK 465     ALA B    24                                                      
REMARK 465     ALA B    25                                                      
REMARK 465     ALA B    26                                                      
REMARK 465     ALA B    27                                                      
REMARK 465     SER B    28                                                      
REMARK 465     ALA B    29                                                      
REMARK 465     ALA B    30                                                      
REMARK 465     ALA B    31                                                      
REMARK 465     SER B    32                                                      
REMARK 465     ALA B    33                                                      
REMARK 465     ALA B    34                                                      
REMARK 465     CYS B    35                                                      
REMARK 465     ALA B    36                                                      
REMARK 465     SER B    37                                                      
REMARK 465     PRO B    38                                                      
REMARK 465     ALA B    39                                                      
REMARK 465     ALA B    40                                                      
REMARK 465     THR B    41                                                      
REMARK 465     ALA B    42                                                      
REMARK 465     ALA B    43                                                      
REMARK 465     SER B    44                                                      
REMARK 465     GLY B    45                                                      
REMARK 465     ALA B    46                                                      
REMARK 465     ALA B    47                                                      
REMARK 465     ALA B    48                                                      
REMARK 465     SER B    49                                                      
REMARK 465     SER B    50                                                      
REMARK 465     ALA B    51                                                      
REMARK 465     SER B    52                                                      
REMARK 465     ALA B    53                                                      
REMARK 465     ALA B    54                                                      
REMARK 465     ALA B    55                                                      
REMARK 465     ALA B    56                                                      
REMARK 465     SER B    57                                                      
REMARK 465     ALA B    58                                                      
REMARK 465     ALA B    59                                                      
REMARK 465     ALA B    60                                                      
REMARK 465     ALA B    61                                                      
REMARK 465     PRO B    62                                                      
REMARK 465     ASN B    63                                                      
REMARK 465     ASN B    64                                                      
REMARK 465     GLY B    65                                                      
REMARK 465     GLN B    66                                                      
REMARK 465     ASN B    67                                                      
REMARK 465     LYS B    68                                                      
REMARK 465     SER B    69                                                      
REMARK 465     LEU B    70                                                      
REMARK 465     ALA B    71                                                      
REMARK 465     ALA B    72                                                      
REMARK 465     ALA B    73                                                      
REMARK 465     ALA B    74                                                      
REMARK 465     PRO B    75                                                      
REMARK 465     ASN B    76                                                      
REMARK 465     GLY B    77                                                      
REMARK 465     ASN B    78                                                      
REMARK 465     SER B    79                                                      
REMARK 465     SER B    80                                                      
REMARK 465     SER B    81                                                      
REMARK 465     ASN B    82                                                      
REMARK 465     SER B    83                                                      
REMARK 465     TRP B    84                                                      
REMARK 465     GLU B    85                                                      
REMARK 465     GLU B    86                                                      
REMARK 465     GLY B    87                                                      
REMARK 465     SER B    88                                                      
REMARK 465     SER B    89                                                      
REMARK 465     GLY B    90                                                      
REMARK 465     SER B    91                                                      
REMARK 465     SER B    92                                                      
REMARK 465     SER B    93                                                      
REMARK 465     ASP B    94                                                      
REMARK 465     GLU B    95                                                      
REMARK 465     GLU B    96                                                      
REMARK 465     HIS B    97                                                      
REMARK 465     GLY B    98                                                      
REMARK 465     GLY B    99                                                      
REMARK 465     GLY B   100                                                      
REMARK 465     GLY B   101                                                      
REMARK 465     MET B   102                                                      
REMARK 465     ARG B   103                                                      
REMARK 465     VAL B   104                                                      
REMARK 465     GLY B   105                                                      
REMARK 465     PRO B   106                                                      
REMARK 465     GLN B   107                                                      
REMARK 465     TYR B   108                                                      
REMARK 465     GLN B   109                                                      
REMARK 465     ALA B   110                                                      
REMARK 465     VAL B   111                                                      
REMARK 465     VAL B   112                                                      
REMARK 465     PRO B   113                                                      
REMARK 465     ASP B   114                                                      
REMARK 465     PHE B   115                                                      
REMARK 465     ASP B   116                                                      
REMARK 465     PRO B   117                                                      
REMARK 465     ALA B   118                                                      
REMARK 465     LYS B   119                                                      
REMARK 465     LEU B   120                                                      
REMARK 465     ALA B   121                                                      
REMARK 465     ARG B   122                                                      
REMARK 465     ARG B   123                                                      
REMARK 465     SER B   124                                                      
REMARK 465     GLN B   125                                                      
REMARK 465     GLU B   126                                                      
REMARK 465     ARG B   127                                                      
REMARK 465     ASP B   128                                                      
REMARK 465     ASN B   129                                                      
REMARK 465     LEU B   130                                                      
REMARK 465     GLY B   131                                                      
REMARK 465     MET B   132                                                      
REMARK 465     LEU B   133                                                      
REMARK 465     VAL B   134                                                      
REMARK 465     TRP B   135                                                      
REMARK 465     SER B   136                                                      
REMARK 465     PRO B   137                                                      
REMARK 465     ASN B   138                                                      
REMARK 465     GLN B   139                                                      
REMARK 465     ASN B   140                                                      
REMARK 465     LEU B   141                                                      
REMARK 465     SER B   142                                                      
REMARK 465     GLU B   143                                                      
REMARK 465     ALA B   144                                                      
REMARK 465     LYS B   145                                                      
REMARK 465     LEU B   146                                                      
REMARK 465     ASP B   147                                                      
REMARK 465     GLU B   148                                                      
REMARK 465     TYR B   149                                                      
REMARK 465     ILE B   150                                                      
REMARK 465     ALA B   151                                                      
REMARK 465     ILE B   152                                                      
REMARK 465     ALA B   153                                                      
REMARK 465     LYS B   154                                                      
REMARK 465     GLU B   155                                                      
REMARK 465     LYS B   156                                                      
REMARK 465     HIS B   157                                                      
REMARK 465     GLY B   158                                                      
REMARK 465     TYR B   159                                                      
REMARK 465     ASN B   160                                                      
REMARK 465     MET B   161                                                      
REMARK 465     GLU B   162                                                      
REMARK 465     GLN B   163                                                      
REMARK 465     ALA B   164                                                      
REMARK 465     LEU B   165                                                      
REMARK 465     GLY B   166                                                      
REMARK 465     MET B   167                                                      
REMARK 465     LEU B   168                                                      
REMARK 465     PHE B   169                                                      
REMARK 465     TRP B   170                                                      
REMARK 465     HIS B   171                                                      
REMARK 465     LYS B   172                                                      
REMARK 465     HIS B   173                                                      
REMARK 465     ASN B   174                                                      
REMARK 465     ILE B   175                                                      
REMARK 465     GLU B   176                                                      
REMARK 465     LYS B   177                                                      
REMARK 465     SER B   178                                                      
REMARK 465     LEU B   179                                                      
REMARK 465     ALA B   180                                                      
REMARK 465     ASP B   181                                                      
REMARK 465     LEU B   182                                                      
REMARK 465     PRO B   183                                                      
REMARK 465     ASN B   184                                                      
REMARK 465     PHE B   185                                                      
REMARK 465     THR B   186                                                      
REMARK 465     PRO B   187                                                      
REMARK 465     PHE B   188                                                      
REMARK 465     PRO B   189                                                      
REMARK 465     ASP B   190                                                      
REMARK 465     GLU B   191                                                      
REMARK 465     TRP B   192                                                      
REMARK 465     THR B   193                                                      
REMARK 465     VAL B   194                                                      
REMARK 465     GLU B   195                                                      
REMARK 465     ASP B   196                                                      
REMARK 465     LYS B   197                                                      
REMARK 465     VAL B   198                                                      
REMARK 465     LEU B   199                                                      
REMARK 465     PHE B   200                                                      
REMARK 465     GLU B   201                                                      
REMARK 465     GLN B   202                                                      
REMARK 465     ALA B   203                                                      
REMARK 465     PHE B   204                                                      
REMARK 465     SER B   205                                                      
REMARK 465     PHE B   206                                                      
REMARK 465     HIS B   207                                                      
REMARK 465     GLY B   208                                                      
REMARK 465     LYS B   209                                                      
REMARK 465     THR B   210                                                      
REMARK 465     PHE B   211                                                      
REMARK 465     HIS B   212                                                      
REMARK 465     ARG B   213                                                      
REMARK 465     ILE B   214                                                      
REMARK 465     GLN B   215                                                      
REMARK 465     GLN B   216                                                      
REMARK 465     MET B   217                                                      
REMARK 465     LEU B   218                                                      
REMARK 465     PRO B   219                                                      
REMARK 465     ASP B   220                                                      
REMARK 465     LYS B   221                                                      
REMARK 465     SER B   222                                                      
REMARK 465     ILE B   223                                                      
REMARK 465     ALA B   224                                                      
REMARK 465     SER B   225                                                      
REMARK 465     LEU B   226                                                      
REMARK 465     VAL B   227                                                      
REMARK 465     LYS B   228                                                      
REMARK 465     PHE B   229                                                      
REMARK 465     TYR B   230                                                      
REMARK 465     TYR B   231                                                      
REMARK 465     SER B   232                                                      
REMARK 465     TRP B   233                                                      
REMARK 465     LYS B   234                                                      
REMARK 465     LYS B   235                                                      
REMARK 465     THR B   236                                                      
REMARK 465     ARG B   237                                                      
REMARK 465     THR B   238                                                      
REMARK 465     LYS B   239                                                      
REMARK 465     THR B   240                                                      
REMARK 465     SER B   241                                                      
REMARK 465     VAL B   242                                                      
REMARK 465     MET B   243                                                      
REMARK 465     ASP B   244                                                      
REMARK 465     ARG B   245                                                      
REMARK 465     HIS B   246                                                      
REMARK 465     ALA B   247                                                      
REMARK 465     ARG B   248                                                      
REMARK 465     LYS B   249                                                      
REMARK 465     GLN B   250                                                      
REMARK 465     LYS B   251                                                      
REMARK 465     ARG B   252                                                      
REMARK 465     GLU B   253                                                      
REMARK 465     ARG B   254                                                      
REMARK 465     GLU B   255                                                      
REMARK 465     GLU B   256                                                      
REMARK 465     SER B   257                                                      
REMARK 465     GLU B   258                                                      
REMARK 465     ASP B   259                                                      
REMARK 465     GLU B   260                                                      
REMARK 465     LEU B   261                                                      
REMARK 465     GLU B   262                                                      
REMARK 465     GLU B   263                                                      
REMARK 465     ALA B   264                                                      
REMARK 465     ASN B   265                                                      
REMARK 465     GLY B   266                                                      
REMARK 465     ASN B   267                                                      
REMARK 465     ASN B   268                                                      
REMARK 465     PRO B   269                                                      
REMARK 465     ILE B   270                                                      
REMARK 465     ASP B   271                                                      
REMARK 465     ILE B   272                                                      
REMARK 465     GLU B   273                                                      
REMARK 465     VAL B   274                                                      
REMARK 465     ASP B   275                                                      
REMARK 465     GLN B   276                                                      
REMARK 465     ASN B   277                                                      
REMARK 465     LYS B   278                                                      
REMARK 465     GLU B   279                                                      
REMARK 465     SER B   280                                                      
REMARK 465     LYS B   281                                                      
REMARK 465     LYS B   282                                                      
REMARK 465     GLU B   283                                                      
REMARK 465     VAL B   284                                                      
REMARK 465     PRO B   285                                                      
REMARK 465     PRO B   286                                                      
REMARK 465     THR B   287                                                      
REMARK 465     GLU B   288                                                      
REMARK 465     THR B   289                                                      
REMARK 465     VAL B   290                                                      
REMARK 465     PRO B   291                                                      
REMARK 465     GLN B   292                                                      
REMARK 465     VAL B   293                                                      
REMARK 465     LYS B   294                                                      
REMARK 465     LYS B   295                                                      
REMARK 465     GLU B   296                                                      
REMARK 465     LYS B   297                                                      
REMARK 465     HIS B   298                                                      
REMARK 465     SER B   299                                                      
REMARK 465     THR B   300                                                      
REMARK 465     GLN B   301                                                      
REMARK 465     ALA B   302                                                      
REMARK 465     LYS B   303                                                      
REMARK 465     ASN B   304                                                      
REMARK 465     ARG B   305                                                      
REMARK 465     ALA B   306                                                      
REMARK 465     LYS B   307                                                      
REMARK 465     HIS B   441                                                      
REMARK 465     GLY B   442                                                      
REMARK 465     LYS B   443                                                      
REMARK 465     GLU B   444                                                      
REMARK 465     GLU B   445                                                      
REMARK 465     THR B   446                                                      
REMARK 465     ASN B   447                                                      
REMARK 465     GLY B   448                                                      
REMARK 465     PRO B   449                                                      
REMARK 465     SER B   450                                                      
REMARK 465     ASN B   451                                                      
REMARK 465     GLN B   452                                                      
REMARK 465     LYS B   453                                                      
REMARK 465     PRO B   454                                                      
REMARK 465     VAL B   455                                                      
REMARK 465     LYS B   456                                                      
REMARK 465     SER B   457                                                      
REMARK 465     PRO B   458                                                      
REMARK 465     ASP B   459                                                      
REMARK 465     ASN B   460                                                      
REMARK 465     SER B   461                                                      
REMARK 465     ILE B   462                                                      
REMARK 465     LYS B   463                                                      
REMARK 465     MET B   464                                                      
REMARK 465     PRO B   465                                                      
REMARK 465     GLU B   466                                                      
REMARK 465     GLU B   467                                                      
REMARK 465     GLU B   468                                                      
REMARK 465     ASP B   469                                                      
REMARK 465     GLU B   470                                                      
REMARK 465     ALA B   471                                                      
REMARK 465     PRO B   472                                                      
REMARK 465     VAL B   473                                                      
REMARK 465     LEU B   474                                                      
REMARK 465     ASP B   475                                                      
REMARK 465     VAL B   476                                                      
REMARK 465     ARG B   477                                                      
REMARK 465     TYR B   478                                                      
REMARK 465     ALA B   479                                                      
REMARK 465     SER B   480                                                      
REMARK 465     ALA B   481                                                      
REMARK 465     SER B   482                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    ILE A   284     OG1  THR A   624              2.06            
REMARK 500   OE1  GLU A   308     O3B  FAD A   900              2.04            
REMARK 500   OG1  THR A   319     OD1  ASP A   328              2.01            
REMARK 500   OD1  ASP A   486     OH   TYR B   398              2.05            
REMARK 500   O    GLU A   506     N    LEU A   508              2.13            
REMARK 500   O    ASP A   525     N    GLN A   527              2.05            
REMARK 500   O    ILE A   528     N    TRP A   531              2.18            
REMARK 500   OD1  ASN A   660     O    SER A   749              2.13            
REMARK 500   OG   SER B   406     O    LYS B   412              2.14            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    GLU A 801   CD    GLU A 801   OE1     0.079                       
REMARK 500    GLU A 821   CD    GLU A 821   OE2     0.072                       
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    PRO A 543   C   -  N   -  CA  ANGL. DEV. =   9.3 DEGREES          
REMARK 500    ASP A 774   CB  -  CG  -  OD2 ANGL. DEV. =   5.9 DEGREES          
REMARK 500    LEU A 815   CA  -  CB  -  CG  ANGL. DEV. =  21.9 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    ARG A 182       36.80     86.57                                   
REMARK 500    GLU A 192      -73.04    -71.12                                   
REMARK 500    ALA A 193      -42.99    -29.79                                   
REMARK 500    LEU A 211      -76.73    -50.13                                   
REMARK 500    LEU A 222      -76.87    -60.65                                   
REMARK 500    ASP A 223       -8.40    -35.43                                   
REMARK 500    ASN A 224      107.09   -171.25                                   
REMARK 500    GLU A 232      -71.89    -57.52                                   
REMARK 500    ALA A 233      -29.94    -36.65                                   
REMARK 500    GLN A 236      -65.85    -22.01                                   
REMARK 500    LEU A 248     -103.60    -60.98                                   
REMARK 500    VAL A 249      -72.40      3.83                                   
REMARK 500    VAL A 252      -72.76    -38.67                                   
REMARK 500    TYR A 255      -76.08    -68.07                                   
REMARK 500    LEU A 256      -78.84    -29.02                                   
REMARK 500    GLU A 257      -33.86    -29.97                                   
REMARK 500    PRO A 272      168.29    -37.17                                   
REMARK 500    PRO A 274       83.01    -14.41                                   
REMARK 500    THR A 275      -59.26      1.79                                   
REMARK 500    VAL A 288      -88.96    -33.35                                   
REMARK 500    SER A 289      -74.34    -12.47                                   
REMARK 500    ALA A 292      -18.75    -35.08                                   
REMARK 500    ARG A 295      -81.79    -57.72                                   
REMARK 500    GLN A 296      -54.69    -25.15                                   
REMARK 500    ARG A 316       21.66    -76.64                                   
REMARK 500    MET A 332      -41.33   -164.35                                   
REMARK 500    PRO A 341      -33.51    -37.37                                   
REMARK 500    LYS A 355     -175.13    -63.65                                   
REMARK 500    GLU A 364      152.34    -35.03                                   
REMARK 500    ALA A 369      136.90    -29.27                                   
REMARK 500    TYR A 391      -49.40    -26.84                                   
REMARK 500    ASN A 403      -44.72     84.45                                   
REMARK 500    GLN A 410      -58.46    -19.46                                   
REMARK 500    LEU A 418       -9.78    -52.72                                   
REMARK 500    LYS A 421      -78.57    -33.87                                   
REMARK 500    LYS A 424      -71.76    -55.26                                   
REMARK 500    ASP A 425      -33.88    -30.16                                   
REMARK 500    LYS A 432        0.71    -42.61                                   
REMARK 500    VAL A 435      -73.34    -45.74                                   
REMARK 500    LYS A 436      -19.25    -37.20                                   
REMARK 500    LYS A 442      -73.21    -35.12                                   
REMARK 500    GLU A 443      -30.37    -35.84                                   
REMARK 500    ASN A 450        9.93    -57.08                                   
REMARK 500    GLU A 453      -85.84    -49.10                                   
REMARK 500    GLN A 460      -76.16    -31.27                                   
REMARK 500    VAL A 468       82.14    -40.06                                   
REMARK 500    PRO A 470      164.10    -48.21                                   
REMARK 500    SER A 482      -72.40    -42.25                                   
REMARK 500    ARG A 485      -80.00    -40.10                                   
REMARK 500    ASP A 486      -21.59    -33.12                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     136 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 LEU A  627     GLY A  628                  146.89                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR                        
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE                                    
REMARK 500 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,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500  M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                 
REMARK 500    VAL A 747        24.8      L          L   OUTSIDE RANGE           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 600                                                                      
REMARK 600 HETEROGEN                                                            
REMARK 600 MC2584 IS AN INHIBITOR THAT HAS REACTED COVALENTLY                   
REMARK 600  WITH FAD. THE COVALENT LINKAGE IS BETWEEN THE N5 ATOM OF            
REMARK 600  FAD AND THE C1B ATOM OF M84.                                        
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FAD A 900                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE M84 A 901                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2XAJ   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF LSD1-COREST IN COMPLEX                         
REMARK 900   WITH (-)-TRANS-2-PHENYLCYCLOPROPYL-1-AMINE                         
REMARK 900 RELATED ID: 2X0L   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF A NEURO-SPECIFIC                               
REMARK 900  SPLICING VARIANT OF HUMAN HISTONE LYSINE                            
REMARK 900  DEMETHYLASE LSD1.                                                   
REMARK 900 RELATED ID: 2UXX   RELATED DB: PDB                                   
REMARK 900  HUMAN LSD1 HISTONE DEMETHYLASE-COREST IN                            
REMARK 900  COMPLEX WITH AN FAD-TRANYLCYPROMINE ADDUCT                          
REMARK 900 RELATED ID: 2IW5   RELATED DB: PDB                                   
REMARK 900  STRUCTURAL BASIS FOR COREST-DEPENDENT                               
REMARK 900  DEMETHYLATION OF NUCLEOSOMES BY THE HUMAN                           
REMARK 900  LSD1 HISTONE DEMETHYLASE                                            
REMARK 900 RELATED ID: 2V1D   RELATED DB: PDB                                   
REMARK 900  STRUCTURAL BASIS OF LSD1-COREST SELECTIVITY                         
REMARK 900  IN HISTONE H3 RECOGNITION                                           
REMARK 900 RELATED ID: 2UXN   RELATED DB: PDB                                   
REMARK 900  STRUCTURAL BASIS OF HISTONE DEMETHYLATION BY                        
REMARK 900  LSD1 REVEALED BY SUICIDE INACTIVATION                               
REMARK 900 RELATED ID: 2H94   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE AND MECHANISM OF HUMAN                            
REMARK 900  LYSINE-SPECIFICDEMETHYLASE-1                                        
REMARK 900 RELATED ID: 2COM   RELATED DB: PDB                                   
REMARK 900  THE SOLUTION STRUCTURE OF THE 33RD                                  
REMARK 900  FIBRONECTIN TYPE IIIDOMAIN OF HUMAN TENASCIN-X                      
REMARK 900 RELATED ID: 2XAG   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF LSD1-COREST IN COMPLEX                         
REMARK 900   WITH PARA-BROMO-(-)-TRANS-2-                                       
REMARK 900  PHENYLCYCLOPROPYL-1-AMINE                                           
REMARK 900 RELATED ID: 2XAF   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF LSD1-COREST IN COMPLEX                         
REMARK 900   WITH PARA-BROMO-CIS-2-PHENYLCYCLOPROPYL-1                          
REMARK 900  -AMINE                                                              
REMARK 900 RELATED ID: 2XAH   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF LSD1-COREST IN COMPLEX                         
REMARK 900   WITH (PLUS)-TRANS-2-PHENYLCYCLOPROPYL-1-                           
REMARK 900  AMINE                                                               
REMARK 900 RELATED ID: 2XAS   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF LSD1-COREST IN COMPLEX                         
REMARK 900   WITH A TRANYCYPROMINE DERIVATIVE (MC2580,                          
REMARK 900  14E)                                                                
DBREF  2XAQ A    1   852  UNP    O60341   KDM1_HUMAN       1    852             
DBREF  2XAQ B    1   482  UNP    Q9UKL0   RCOR1_HUMAN      1    482             
SEQRES   1 A  852  MET LEU SER GLY LYS LYS ALA ALA ALA ALA ALA ALA ALA          
SEQRES   2 A  852  ALA ALA ALA ALA ALA THR GLY THR GLU ALA GLY PRO GLY          
SEQRES   3 A  852  THR ALA GLY GLY SER GLU ASN GLY SER GLU VAL ALA ALA          
SEQRES   4 A  852  GLN PRO ALA GLY LEU SER GLY PRO ALA GLU VAL GLY PRO          
SEQRES   5 A  852  GLY ALA VAL GLY GLU ARG THR PRO ARG LYS LYS GLU PRO          
SEQRES   6 A  852  PRO ARG ALA SER PRO PRO GLY GLY LEU ALA GLU PRO PRO          
SEQRES   7 A  852  GLY SER ALA GLY PRO GLN ALA GLY PRO THR VAL VAL PRO          
SEQRES   8 A  852  GLY SER ALA THR PRO MET GLU THR GLY ILE ALA GLU THR          
SEQRES   9 A  852  PRO GLU GLY ARG ARG THR SER ARG ARG LYS ARG ALA LYS          
SEQRES  10 A  852  VAL GLU TYR ARG GLU MET ASP GLU SER LEU ALA ASN LEU          
SEQRES  11 A  852  SER GLU ASP GLU TYR TYR SER GLU GLU GLU ARG ASN ALA          
SEQRES  12 A  852  LYS ALA GLU LYS GLU LYS LYS LEU PRO PRO PRO PRO PRO          
SEQRES  13 A  852  GLN ALA PRO PRO GLU GLU GLU ASN GLU SER GLU PRO GLU          
SEQRES  14 A  852  GLU PRO SER GLY VAL GLU GLY ALA ALA PHE GLN SER ARG          
SEQRES  15 A  852  LEU PRO HIS ASP ARG MET THR SER GLN GLU ALA ALA CYS          
SEQRES  16 A  852  PHE PRO ASP ILE ILE SER GLY PRO GLN GLN THR GLN LYS          
SEQRES  17 A  852  VAL PHE LEU PHE ILE ARG ASN ARG THR LEU GLN LEU TRP          
SEQRES  18 A  852  LEU ASP ASN PRO LYS ILE GLN LEU THR PHE GLU ALA THR          
SEQRES  19 A  852  LEU GLN GLN LEU GLU ALA PRO TYR ASN SER ASP THR VAL          
SEQRES  20 A  852  LEU VAL HIS ARG VAL HIS SER TYR LEU GLU ARG HIS GLY          
SEQRES  21 A  852  LEU ILE ASN PHE GLY ILE TYR LYS ARG ILE LYS PRO LEU          
SEQRES  22 A  852  PRO THR LYS LYS THR GLY LYS VAL ILE ILE ILE GLY SER          
SEQRES  23 A  852  GLY VAL SER GLY LEU ALA ALA ALA ARG GLN LEU GLN SER          
SEQRES  24 A  852  PHE GLY MET ASP VAL THR LEU LEU GLU ALA ARG ASP ARG          
SEQRES  25 A  852  VAL GLY GLY ARG VAL ALA THR PHE ARG LYS GLY ASN TYR          
SEQRES  26 A  852  VAL ALA ASP LEU GLY ALA MET VAL VAL THR GLY LEU GLY          
SEQRES  27 A  852  GLY ASN PRO MET ALA VAL VAL SER LYS GLN VAL ASN MET          
SEQRES  28 A  852  GLU LEU ALA LYS ILE LYS GLN LYS CYS PRO LEU TYR GLU          
SEQRES  29 A  852  ALA ASN GLY GLN ALA VAL PRO LYS GLU LYS ASP GLU MET          
SEQRES  30 A  852  VAL GLU GLN GLU PHE ASN ARG LEU LEU GLU ALA THR SER          
SEQRES  31 A  852  TYR LEU SER HIS GLN LEU ASP PHE ASN VAL LEU ASN ASN          
SEQRES  32 A  852  LYS PRO VAL SER LEU GLY GLN ALA LEU GLU VAL VAL ILE          
SEQRES  33 A  852  GLN LEU GLN GLU LYS HIS VAL LYS ASP GLU GLN ILE GLU          
SEQRES  34 A  852  HIS TRP LYS LYS ILE VAL LYS THR GLN GLU GLU LEU LYS          
SEQRES  35 A  852  GLU LEU LEU ASN LYS MET VAL ASN LEU LYS GLU LYS ILE          
SEQRES  36 A  852  LYS GLU LEU HIS GLN GLN TYR LYS GLU ALA SER GLU VAL          
SEQRES  37 A  852  LYS PRO PRO ARG ASP ILE THR ALA GLU PHE LEU VAL LYS          
SEQRES  38 A  852  SER LYS HIS ARG ASP LEU THR ALA LEU CYS LYS GLU TYR          
SEQRES  39 A  852  ASP GLU LEU ALA GLU THR GLN GLY LYS LEU GLU GLU LYS          
SEQRES  40 A  852  LEU GLN GLU LEU GLU ALA ASN PRO PRO SER ASP VAL TYR          
SEQRES  41 A  852  LEU SER SER ARG ASP ARG GLN ILE LEU ASP TRP HIS PHE          
SEQRES  42 A  852  ALA ASN LEU GLU PHE ALA ASN ALA THR PRO LEU SER THR          
SEQRES  43 A  852  LEU SER LEU LYS HIS TRP ASP GLN ASP ASP ASP PHE GLU          
SEQRES  44 A  852  PHE THR GLY SER HIS LEU THR VAL ARG ASN GLY TYR SER          
SEQRES  45 A  852  CYS VAL PRO VAL ALA LEU ALA GLU GLY LEU ASP ILE LYS          
SEQRES  46 A  852  LEU ASN THR ALA VAL ARG GLN VAL ARG TYR THR ALA SER          
SEQRES  47 A  852  GLY CYS GLU VAL ILE ALA VAL ASN THR ARG SER THR SER          
SEQRES  48 A  852  GLN THR PHE ILE TYR LYS CYS ASP ALA VAL LEU CYS THR          
SEQRES  49 A  852  LEU PRO LEU GLY VAL LEU LYS GLN GLN PRO PRO ALA VAL          
SEQRES  50 A  852  GLN PHE VAL PRO PRO LEU PRO GLU TRP LYS THR SER ALA          
SEQRES  51 A  852  VAL GLN ARG MET GLY PHE GLY ASN LEU ASN LYS VAL VAL          
SEQRES  52 A  852  LEU CYS PHE ASP ARG VAL PHE TRP ASP PRO SER VAL ASN          
SEQRES  53 A  852  LEU PHE GLY HIS VAL GLY SER THR THR ALA SER ARG GLY          
SEQRES  54 A  852  GLU LEU PHE LEU PHE TRP ASN LEU TYR LYS ALA PRO ILE          
SEQRES  55 A  852  LEU LEU ALA LEU VAL ALA GLY GLU ALA ALA GLY ILE MET          
SEQRES  56 A  852  GLU ASN ILE SER ASP ASP VAL ILE VAL GLY ARG CYS LEU          
SEQRES  57 A  852  ALA ILE LEU LYS GLY ILE PHE GLY SER SER ALA VAL PRO          
SEQRES  58 A  852  GLN PRO LYS GLU THR VAL VAL SER ARG TRP ARG ALA ASP          
SEQRES  59 A  852  PRO TRP ALA ARG GLY SER TYR SER TYR VAL ALA ALA GLY          
SEQRES  60 A  852  SER SER GLY ASN ASP TYR ASP LEU MET ALA GLN PRO ILE          
SEQRES  61 A  852  THR PRO GLY PRO SER ILE PRO GLY ALA PRO GLN PRO ILE          
SEQRES  62 A  852  PRO ARG LEU PHE PHE ALA GLY GLU HIS THR ILE ARG ASN          
SEQRES  63 A  852  TYR PRO ALA THR VAL HIS GLY ALA LEU LEU SER GLY LEU          
SEQRES  64 A  852  ARG GLU ALA GLY ARG ILE ALA ASP GLN PHE LEU GLY ALA          
SEQRES  65 A  852  MET TYR THR LEU PRO ARG GLN ALA THR PRO GLY VAL PRO          
SEQRES  66 A  852  ALA GLN GLN SER PRO SER MET                                  
SEQRES   1 B  482  MET VAL GLU LYS GLY PRO GLU VAL SER GLY LYS ARG ARG          
SEQRES   2 B  482  GLY ARG ASN ASN ALA ALA ALA SER ALA SER ALA ALA ALA          
SEQRES   3 B  482  ALA SER ALA ALA ALA SER ALA ALA CYS ALA SER PRO ALA          
SEQRES   4 B  482  ALA THR ALA ALA SER GLY ALA ALA ALA SER SER ALA SER          
SEQRES   5 B  482  ALA ALA ALA ALA SER ALA ALA ALA ALA PRO ASN ASN GLY          
SEQRES   6 B  482  GLN ASN LYS SER LEU ALA ALA ALA ALA PRO ASN GLY ASN          
SEQRES   7 B  482  SER SER SER ASN SER TRP GLU GLU GLY SER SER GLY SER          
SEQRES   8 B  482  SER SER ASP GLU GLU HIS GLY GLY GLY GLY MET ARG VAL          
SEQRES   9 B  482  GLY PRO GLN TYR GLN ALA VAL VAL PRO ASP PHE ASP PRO          
SEQRES  10 B  482  ALA LYS LEU ALA ARG ARG SER GLN GLU ARG ASP ASN LEU          
SEQRES  11 B  482  GLY MET LEU VAL TRP SER PRO ASN GLN ASN LEU SER GLU          
SEQRES  12 B  482  ALA LYS LEU ASP GLU TYR ILE ALA ILE ALA LYS GLU LYS          
SEQRES  13 B  482  HIS GLY TYR ASN MET GLU GLN ALA LEU GLY MET LEU PHE          
SEQRES  14 B  482  TRP HIS LYS HIS ASN ILE GLU LYS SER LEU ALA ASP LEU          
SEQRES  15 B  482  PRO ASN PHE THR PRO PHE PRO ASP GLU TRP THR VAL GLU          
SEQRES  16 B  482  ASP LYS VAL LEU PHE GLU GLN ALA PHE SER PHE HIS GLY          
SEQRES  17 B  482  LYS THR PHE HIS ARG ILE GLN GLN MET LEU PRO ASP LYS          
SEQRES  18 B  482  SER ILE ALA SER LEU VAL LYS PHE TYR TYR SER TRP LYS          
SEQRES  19 B  482  LYS THR ARG THR LYS THR SER VAL MET ASP ARG HIS ALA          
SEQRES  20 B  482  ARG LYS GLN LYS ARG GLU ARG GLU GLU SER GLU ASP GLU          
SEQRES  21 B  482  LEU GLU GLU ALA ASN GLY ASN ASN PRO ILE ASP ILE GLU          
SEQRES  22 B  482  VAL ASP GLN ASN LYS GLU SER LYS LYS GLU VAL PRO PRO          
SEQRES  23 B  482  THR GLU THR VAL PRO GLN VAL LYS LYS GLU LYS HIS SER          
SEQRES  24 B  482  THR GLN ALA LYS ASN ARG ALA LYS ARG LYS PRO PRO LYS          
SEQRES  25 B  482  GLY MET PHE LEU SER GLN GLU ASP VAL GLU ALA VAL SER          
SEQRES  26 B  482  ALA ASN ALA THR ALA ALA THR THR VAL LEU ARG GLN LEU          
SEQRES  27 B  482  ASP MET GLU LEU VAL SER VAL LYS ARG GLN ILE GLN ASN          
SEQRES  28 B  482  ILE LYS GLN THR ASN SER ALA LEU LYS GLU LYS LEU ASP          
SEQRES  29 B  482  GLY GLY ILE GLU PRO TYR ARG LEU PRO GLU VAL ILE GLN          
SEQRES  30 B  482  LYS CYS ASN ALA ARG TRP THR THR GLU GLU GLN LEU LEU          
SEQRES  31 B  482  ALA VAL GLN ALA ILE ARG LYS TYR GLY ARG ASP PHE GLN          
SEQRES  32 B  482  ALA ILE SER ASP VAL ILE GLY ASN LYS SER VAL VAL GLN          
SEQRES  33 B  482  VAL LYS ASN PHE PHE VAL ASN TYR ARG ARG ARG PHE ASN          
SEQRES  34 B  482  ILE ASP GLU VAL LEU GLN GLU TRP GLU ALA GLU HIS GLY          
SEQRES  35 B  482  LYS GLU GLU THR ASN GLY PRO SER ASN GLN LYS PRO VAL          
SEQRES  36 B  482  LYS SER PRO ASP ASN SER ILE LYS MET PRO GLU GLU GLU          
SEQRES  37 B  482  ASP GLU ALA PRO VAL LEU ASP VAL ARG TYR ALA SER ALA          
SEQRES  38 B  482  SER                                                          
HET    FAD  A 900      53                                                       
HET    M84  A 901      19                                                       
HETNAM     FAD FLAVIN-ADENINE DINUCLEOTIDE                                      
HETNAM     M84 3-{4-[(PHENYLCARBONYL)AMINO]PHENYL}PROPANOIC                     
HETNAM   2 M84  ACID                                                            
FORMUL   3  FAD    C27 H33 N9 O15 P2                                            
FORMUL   4  M84    C16 H15 N O3                                                 
HELIX    1   1 GLY A  173  GLN A  180  1                                   8    
HELIX    2   2 THR A  189  ALA A  194  1                                   6    
HELIX    3   3 PHE A  196  GLY A  202  1                                   7    
HELIX    4   4 PRO A  203  ASN A  224  1                                  22    
HELIX    5   5 THR A  230  GLN A  237  1                                   8    
HELIX    6   6 ASP A  245  HIS A  259  1                                  15    
HELIX    7   7 GLY A  287  PHE A  300  1                                  14    
HELIX    8   8 ASN A  340  VAL A  349  1                                  10    
HELIX    9   9 PRO A  371  LEU A  396  1                                  26    
HELIX   10  10 SER A  407  LYS A  432  1                                  26    
HELIX   11  11 ILE A  434  VAL A  468  1                                  35    
HELIX   12  12 ASP A  473  LYS A  507  1                                  35    
HELIX   13  13 LEU A  508  ASN A  514  1                                   7    
HELIX   14  14 ARG A  524  GLN A  527  5                                   4    
HELIX   15  15 ILE A  528  ASN A  540  1                                  13    
HELIX   16  16 SER A  572  ALA A  579  1                                   8    
HELIX   17  17 PRO A  626  GLN A  632  1                                   7    
HELIX   18  18 PRO A  644  MET A  654  1                                  11    
HELIX   19  19 ALA A  711  GLU A  716  1                                   6    
HELIX   20  20 SER A  719  GLY A  736  1                                  18    
HELIX   21  21 GLY A  770  GLN A  778  1                                   9    
HELIX   22  22 THR A  810  GLY A  831  1                                  22    
HELIX   23  23 ALA A  832  LEU A  836  5                                   5    
HELIX   24  24 SER B  317  VAL B  324  1                                   8    
HELIX   25  25 THR B  329  LYS B  362  1                                  34    
HELIX   26  26 ILE B  367  ARG B  371  5                                   5    
HELIX   27  27 THR B  384  GLY B  399  1                                  16    
HELIX   28  28 GLN B  403  GLY B  410  1                                   8    
HELIX   29  29 SER B  413  TYR B  424  1                                  12    
HELIX   30  30 ASN B  429  ALA B  439  1                                  11    
SHEET    1  AA 5 ASP A 583  LYS A 585  0                                        
SHEET    2  AA 5 ASP A 303  LEU A 307  1  O  VAL A 304   N  ASP A 583           
SHEET    3  AA 5 LYS A 280  ILE A 284  1  O  VAL A 281   N  THR A 305           
SHEET    4  AA 5 ALA A 620  CYS A 623  1  O  ALA A 620   N  ILE A 282           
SHEET    5  AA 5 LEU A 796  PHE A 798  1  O  PHE A 797   N  CYS A 623           
SHEET    1  AB 2 PHE A 320  LYS A 322  0                                        
SHEET    2  AB 2 TYR A 325  ALA A 327 -1  O  TYR A 325   N  LYS A 322           
SHEET    1  AC 3 VAL A 333  VAL A 334  0                                        
SHEET    2  AC 3 LEU A 565  VAL A 567 -1  O  LEU A 565   N  VAL A 334           
SHEET    3  AC 3 LEU A 353  LYS A 355 -1  O  ALA A 354   N  THR A 566           
SHEET    1  AD 2 VAL A 400  LEU A 401  0                                        
SHEET    2  AD 2 LYS A 404  PRO A 405 -1  O  LYS A 404   N  LEU A 401           
SHEET    1  AE 4 THR A 613  CYS A 618  0                                        
SHEET    2  AE 4 GLY A 599  ASN A 606 -1  O  CYS A 600   N  CYS A 618           
SHEET    3  AE 4 THR A 588  THR A 596 -1  O  ALA A 589   N  VAL A 605           
SHEET    4  AE 4 GLN A 638  VAL A 640  1  O  GLN A 638   N  VAL A 593           
SHEET    1  AF 5 LEU A 677  PHE A 678  0                                        
SHEET    2  AF 5 PHE A 694  ASN A 696 -1  O  PHE A 694   N  PHE A 678           
SHEET    3  AF 5 ILE A 702  VAL A 707 -1  O  LEU A 704   N  TRP A 695           
SHEET    4  AF 5 ASN A 660  CYS A 665 -1  O  ASN A 660   N  VAL A 707           
SHEET    5  AF 5 GLU A 745  VAL A 748 -1  O  GLU A 745   N  CYS A 665           
LINK         N5  FAD A 900                 C1B M84 A 901     1555   1555  1.41  
CISPEP   1 ALA A  240    PRO A  241          0         4.12                     
CISPEP   2 PRO A  470    PRO A  471          0        -6.95                     
CISPEP   3 GLN A  633    PRO A  634          0         8.86                     
CISPEP   4 VAL A  640    PRO A  641          0         7.62                     
SITE     1 AC1 31 GLY A 285  SER A 286  GLY A 287  VAL A 288                    
SITE     2 AC1 31 SER A 289  GLU A 308  ALA A 309  ARG A 310                    
SITE     3 AC1 31 GLY A 314  GLY A 315  ARG A 316  LEU A 329                    
SITE     4 AC1 31 GLY A 330  ALA A 331  MET A 332  VAL A 333                    
SITE     5 AC1 31 THR A 588  ALA A 589  VAL A 590  LEU A 625                    
SITE     6 AC1 31 PRO A 626  TRP A 751  SER A 760  TYR A 761                    
SITE     7 AC1 31 GLY A 800  GLU A 801  ALA A 809  THR A 810                    
SITE     8 AC1 31 VAL A 811  ALA A 814  M84 A 901                               
SITE     1 AC2  7 THR A 335  ASP A 556  GLU A 559  TYR A 761                    
SITE     2 AC2  7 ALA A 809  THR A 810  FAD A 900                               
CRYST1  120.102  180.346  235.928  90.00  90.00  90.00 I 2 2 2       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      0.008326  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.005545  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.004239        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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