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Database: PDB
Entry: 3HS9
LinkDB: 3HS9
Original site: 3HS9 
HEADER    ENDOCYTOSIS                             10-JUN-09   3HS9              
TITLE     INTERSECTIN 1-PEPTIDE-AP2 BETA EAR COMPLEX                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: AP-2 COMPLEX SUBUNIT BETA-1;                               
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 701-937;                                      
COMPND   5 SYNONYM: ADAPTER-RELATED PROTEIN COMPLEX 2 BETA-1 SUBUNIT, BETA2-    
COMPND   6 ADAPTIN, BETA-ADAPTIN, PLASMA MEMBRANE ADAPTOR HA2/AP2 ADAPTIN BETA  
COMPND   7 SUBUNIT, CLATHRIN ASSEMBLY PROTEIN COMPLEX 2 BETA LARGE CHAIN,       
COMPND   8 AP105B;                                                              
COMPND   9 ENGINEERED: YES;                                                     
COMPND  10 MOL_ID: 2;                                                           
COMPND  11 MOLECULE: PEPTIDE FROM INTERSECTIN-1, RESIDUES 841-851;              
COMPND  12 CHAIN: P;                                                            
COMPND  13 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS;                              
SOURCE   3 ORGANISM_COMMON: RAT;                                                
SOURCE   4 ORGANISM_TAXID: 10116;                                               
SOURCE   5 GENE: AP2B1, CLAPB1;                                                 
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET-28A(+);                               
SOURCE  11 MOL_ID: 2;                                                           
SOURCE  12 SYNTHETIC: YES;                                                      
SOURCE  13 OTHER_DETAILS: SYNTHETIC PEPTIDE                                     
KEYWDS    CLATHRIN, ADAPTOR COMPLEX AP-2, ENDOCYTOSIS, ALTERNATIVE SPLICING,    
KEYWDS   2 CELL MEMBRANE, COATED PIT, MEMBRANE, DISEASE MUTATION, TRANSFERASE   
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.VAHEDI-FARIDI,A.PECHSTEIN,J.G.SCHAEFER,W.SAENGER,V.HAUCKE           
REVDAT   3   01-NOV-23 3HS9    1       SEQADV                                   
REVDAT   2   05-MAY-10 3HS9    1       JRNL                                     
REVDAT   1   23-FEB-10 3HS9    0                                                
JRNL        AUTH   A.PECHSTEIN,J.BACETIC,A.VAHEDI-FARIDI,K.GROMOVA,             
JRNL        AUTH 2 A.SUNDBORGER,N.TOMLIN,G.KRAINER,O.VORONTSOVA,J.G.SCHAFER,    
JRNL        AUTH 3 S.G.OWE,M.A.COUSIN,W.SAENGER,O.SHUPLIAKOV,V.HAUCKE           
JRNL        TITL   REGULATION OF SYNAPTIC VESICLE RECYCLING BY COMPLEX          
JRNL        TITL 2 FORMATION BETWEEN INTERSECTIN 1 AND THE CLATHRIN ADAPTOR     
JRNL        TITL 3 COMPLEX AP2.                                                 
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V. 107  4206 2010              
JRNL        REFN                   ISSN 0027-8424                               
JRNL        PMID   20160082                                                     
JRNL        DOI    10.1073/PNAS.0911073107                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.15 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC                                               
REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,              
REMARK   3               : NICHOLLS,WINN,LONG,VAGIN                             
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.15                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 50.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 95.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 17529                          
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) : 0.251                           
REMARK   3   R VALUE            (WORKING SET) : 0.249                           
REMARK   3   FREE R VALUE                     : 0.283                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.200                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 743                             
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) : 2.15                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.21                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1245                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 96.48                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.4090                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 42                           
REMARK   3   BIN FREE R VALUE                    : 0.4070                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1952                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 133                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 53.73                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -4.95000                                             
REMARK   3    B22 (A**2) : 8.20000                                              
REMARK   3    B33 (A**2) : -3.30000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : -0.17000                                             
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.275         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.221         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.259         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 11.424        
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.943                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.929                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  2000 ; 0.013 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  2722 ; 1.564 ; 1.951       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   242 ; 7.926 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    93 ;42.845 ;25.699       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   341 ;18.483 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     5 ;11.833 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   304 ; 0.091 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1518 ; 0.005 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):   919 ; 0.232 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  1331 ; 0.314 ; 0.200       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   135 ; 0.188 ; 0.200       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):    43 ; 0.249 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):     9 ; 0.218 ; 0.200       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  1261 ; 0.812 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1992 ; 1.404 ; 2.000       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   834 ; 1.650 ; 3.000       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   730 ; 2.628 ; 4.500       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  NULL ;  NULL ;  NULL       
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   : 1.20                                          
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 RIDING   
REMARK   3  POSITIONS                                                           
REMARK   4                                                                      
REMARK   4 3HS9 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 15-JUN-09.                  
REMARK 100 THE DEPOSITION ID IS D_1000053521.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 25-MAY-08                          
REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : BESSY                              
REMARK 200  BEAMLINE                       : 14.2                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.91841                            
REMARK 200  MONOCHROMATOR                  : SI 111 CHANNEL                     
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARMOSAIC 225 MM CCD               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : SCALA 3.2.25                       
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 23441                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.950                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 60.523                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.4                               
REMARK 200  DATA REDUNDANCY                : 3.800                              
REMARK 200  R MERGE                    (I) : 0.04500                            
REMARK 200  R SYM                      (I) : 0.04500                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 9.1190                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.95                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.06                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 96.3                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.80                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.46600                            
REMARK 200  R SYM FOR SHELL            (I) : 0.46600                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.600                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: 2G30                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 55.09                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.74                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 18% PEG8000, 100MM HEPES, 4MM DTT, PH    
REMARK 280  7.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291.0K              
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
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+1/2,Y+1/2,Z                                           
REMARK 290       4555   -X+1/2,Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        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       61.04400            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       23.55150            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       61.04400            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       23.55150            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 730 ANGSTROM**2                           
REMARK 350 SURFACE AREA OF THE COMPLEX: 12630 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -5.0 KCAL/MOL                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, P                                  
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   678                                                      
REMARK 465     GLY A   679                                                      
REMARK 465     SER A   680                                                      
REMARK 465     SER A   681                                                      
REMARK 465     HIS A   682                                                      
REMARK 465     HIS A   683                                                      
REMARK 465     HIS A   684                                                      
REMARK 465     HIS A   685                                                      
REMARK 465     HIS A   686                                                      
REMARK 465     HIS A   687                                                      
REMARK 465     SER A   688                                                      
REMARK 465     SER A   689                                                      
REMARK 465     GLY A   690                                                      
REMARK 465     LEU A   691                                                      
REMARK 465     VAL A   692                                                      
REMARK 465     PRO A   693                                                      
REMARK 465     ARG A   694                                                      
REMARK 465     GLY A   695                                                      
REMARK 465     SER A   696                                                      
REMARK 465     HIS A   697                                                      
REMARK 465     MET A   698                                                      
REMARK 465     ALA A   699                                                      
REMARK 465     SER A   700                                                      
REMARK 465     GLY A   701                                                      
REMARK 465     MET A   702                                                      
REMARK 465     ALA A   703                                                      
REMARK 465     PRO A   704                                                      
REMARK 465     PRO P   840                                                      
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    ALA A 720       44.42   -140.50                                   
REMARK 500    HIS A 773       56.97   -100.55                                   
REMARK 500    MET A 795      118.76   -165.50                                   
REMARK 500    GLU A 828       -5.81    -57.39                                   
REMARK 500    PRO A 845      135.81    -36.50                                   
REMARK 500    GLU A 856       51.29     27.54                                   
REMARK 500    GLU A 882       43.90     76.89                                   
REMARK 500    ASN A 895       24.35    -78.60                                   
REMARK 500    PRO A 910       42.40    -90.54                                   
REMARK 500    ASP P 845      -95.53    -94.46                                   
REMARK 500    PHE P 846       77.72     63.49                                   
REMARK 500    TRP P 850      -13.76   -166.92                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3HS8   RELATED DB: PDB                                   
DBREF  3HS9 A  701   937  UNP    P62944   AP2B1_RAT      701    937             
DBREF  3HS9 P  840   851  UNP    Q9Z0R4   ITSN1_MOUSE    840    851             
SEQADV 3HS9 MET A  678  UNP  P62944              EXPRESSION TAG                 
SEQADV 3HS9 GLY A  679  UNP  P62944              EXPRESSION TAG                 
SEQADV 3HS9 SER A  680  UNP  P62944              EXPRESSION TAG                 
SEQADV 3HS9 SER A  681  UNP  P62944              EXPRESSION TAG                 
SEQADV 3HS9 HIS A  682  UNP  P62944              EXPRESSION TAG                 
SEQADV 3HS9 HIS A  683  UNP  P62944              EXPRESSION TAG                 
SEQADV 3HS9 HIS A  684  UNP  P62944              EXPRESSION TAG                 
SEQADV 3HS9 HIS A  685  UNP  P62944              EXPRESSION TAG                 
SEQADV 3HS9 HIS A  686  UNP  P62944              EXPRESSION TAG                 
SEQADV 3HS9 HIS A  687  UNP  P62944              EXPRESSION TAG                 
SEQADV 3HS9 SER A  688  UNP  P62944              EXPRESSION TAG                 
SEQADV 3HS9 SER A  689  UNP  P62944              EXPRESSION TAG                 
SEQADV 3HS9 GLY A  690  UNP  P62944              EXPRESSION TAG                 
SEQADV 3HS9 LEU A  691  UNP  P62944              EXPRESSION TAG                 
SEQADV 3HS9 VAL A  692  UNP  P62944              EXPRESSION TAG                 
SEQADV 3HS9 PRO A  693  UNP  P62944              EXPRESSION TAG                 
SEQADV 3HS9 ARG A  694  UNP  P62944              EXPRESSION TAG                 
SEQADV 3HS9 GLY A  695  UNP  P62944              EXPRESSION TAG                 
SEQADV 3HS9 SER A  696  UNP  P62944              EXPRESSION TAG                 
SEQADV 3HS9 HIS A  697  UNP  P62944              EXPRESSION TAG                 
SEQADV 3HS9 MET A  698  UNP  P62944              EXPRESSION TAG                 
SEQADV 3HS9 ALA A  699  UNP  P62944              EXPRESSION TAG                 
SEQADV 3HS9 SER A  700  UNP  P62944              EXPRESSION TAG                 
SEQRES   1 A  260  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY          
SEQRES   2 A  260  LEU VAL PRO ARG GLY SER HIS MET ALA SER GLY MET ALA          
SEQRES   3 A  260  PRO GLY GLY TYR VAL ALA PRO LYS ALA VAL TRP LEU PRO          
SEQRES   4 A  260  ALA VAL LYS ALA LYS GLY LEU GLU ILE SER GLY THR PHE          
SEQRES   5 A  260  THR HIS ARG GLN GLY HIS ILE TYR MET GLU MET ASN PHE          
SEQRES   6 A  260  THR ASN LYS ALA LEU GLN HIS MET THR ASP PHE ALA ILE          
SEQRES   7 A  260  GLN PHE ASN LYS ASN SER PHE GLY VAL ILE PRO SER THR          
SEQRES   8 A  260  PRO LEU ALA ILE HIS THR PRO LEU MET PRO ASN GLN SER          
SEQRES   9 A  260  ILE ASP VAL SER LEU PRO LEU ASN THR LEU GLY PRO VAL          
SEQRES  10 A  260  MET LYS MET GLU PRO LEU ASN ASN LEU GLN VAL ALA VAL          
SEQRES  11 A  260  LYS ASN ASN ILE ASP VAL PHE TYR PHE SER CYS LEU ILE          
SEQRES  12 A  260  PRO LEU ASN VAL LEU PHE VAL GLU ASP GLY LYS MET GLU          
SEQRES  13 A  260  ARG GLN VAL PHE LEU ALA THR TRP LYS ASP ILE PRO ASN          
SEQRES  14 A  260  GLU ASN GLU LEU GLN PHE GLN ILE LYS GLU CYS HIS LEU          
SEQRES  15 A  260  ASN ALA ASP THR VAL SER SER LYS LEU GLN ASN ASN ASN          
SEQRES  16 A  260  VAL TYR THR ILE ALA LYS ARG ASN VAL GLU GLY GLN ASP          
SEQRES  17 A  260  MET LEU TYR GLN SER LEU LYS LEU THR ASN GLY ILE TRP          
SEQRES  18 A  260  ILE LEU ALA GLU LEU ARG ILE GLN PRO GLY ASN PRO ASN          
SEQRES  19 A  260  TYR THR LEU SER LEU LYS CYS ARG ALA PRO GLU VAL SER          
SEQRES  20 A  260  GLN TYR ILE TYR GLN VAL TYR ASP SER ILE LEU LYS ASN          
SEQRES   1 P   12  PRO ASN ASN TRP ALA ASP PHE SER SER THR TRP PRO              
FORMUL   3  HOH   *133(H2 O)                                                    
HELIX    1   1 PRO A  716  ALA A  720  5                                   5    
HELIX    2   2 PRO A  821  PHE A  826  5                                   6    
HELIX    3   3 GLU A  833  ILE A  844  1                                  12    
HELIX    4   4 PRO A  845  GLU A  847  5                                   3    
HELIX    5   5 ASN A  860  ASN A  871  1                                  12    
HELIX    6   6 VAL A  923  LEU A  935  1                                  13    
SHEET    1   A 5 ALA A 712  LEU A 715  0                                        
SHEET    2   A 5 LEU A 723  HIS A 731 -1  O  ILE A 725   N  TRP A 714           
SHEET    3   A 5 ILE A 736  ASN A 744 -1  O  THR A 743   N  GLU A 724           
SHEET    4   A 5 SER A 781  ASN A 789 -1  O  ILE A 782   N  PHE A 742           
SHEET    5   A 5 ILE A 765  PRO A 766 -1  N  ILE A 765   O  ASN A 789           
SHEET    1   B 3 ALA A 754  PHE A 757  0                                        
SHEET    2   B 3 ASN A 802  LYS A 808 -1  O  LYS A 808   N  ALA A 754           
SHEET    3   B 3 VAL A 813  LEU A 819 -1  O  PHE A 814   N  VAL A 807           
SHEET    1   C 5 GLU A 849  ILE A 854  0                                        
SHEET    2   C 5 TYR A 912  CYS A 918 -1  O  LEU A 914   N  PHE A 852           
SHEET    3   C 5 TRP A 898  ILE A 905 -1  N  LEU A 900   O  LYS A 917           
SHEET    4   C 5 ASP A 885  LYS A 892 -1  N  LEU A 891   O  ILE A 899           
SHEET    5   C 5 TYR A 874  ASN A 880 -1  N  ILE A 876   O  TYR A 888           
CISPEP   1 GLU A  798    PRO A  799          0         5.08                     
CRYST1  122.088   47.103   58.945  90.00  97.66  90.00 C 1 2 1       4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.008191  0.000000  0.001102        0.00000                         
SCALE2      0.000000  0.021230  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.017118        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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