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Database: PDB
Entry: 1MUJ
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HEADER    IMMUNE SYSTEM                           23-SEP-02   1MUJ              
TITLE     CRYSTAL STRUCTURE OF MURINE CLASS II MHC I-AB IN COMPLEX WITH A HUMAN 
TITLE    2 CLIP PEPTIDE                                                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: H-2 CLASS II HISTOCOMPATIBILITY ANTIGEN, A-B ALPHA CHAIN;  
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: EXTRACELLULAR ALPHA-1 AND EXTRACELLULAR ALPHA-2 DOMAINS;   
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 MOL_ID: 2;                                                           
COMPND   7 MOLECULE: H-2 CLASS II HISTOCOMPATIBILITY ANTIGEN, A BETA CHAIN;     
COMPND   8 CHAIN: B;                                                            
COMPND   9 FRAGMENT: EXTRACELLULAR BETA-1 AND EXTRACELLULAR BETA-2 DOMAINS;     
COMPND  10 ENGINEERED: YES;                                                     
COMPND  11 MOL_ID: 3;                                                           
COMPND  12 MOLECULE: CLIP PEPTIDE;                                              
COMPND  13 CHAIN: C;                                                            
COMPND  14 ENGINEERED: YES;                                                     
COMPND  15 OTHER_DETAILS: THE PEPTIDE WAS COVALENTLY LINKED TO THE N-TERMINUS OF
COMPND  16 CHAIN B.                                                             
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: MUS MUSCULUS;                                   
SOURCE   3 ORGANISM_COMMON: HOUSE MOUSE;                                        
SOURCE   4 ORGANISM_TAXID: 10090;                                               
SOURCE   5 EXPRESSION_SYSTEM: DROSOPHILA MELANOGASTER;                          
SOURCE   6 EXPRESSION_SYSTEM_COMMON: FRUIT FLY;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 7227;                                       
SOURCE   8 EXPRESSION_SYSTEM_CELL_LINE: S2;                                     
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS;                          
SOURCE  10 MOL_ID: 2;                                                           
SOURCE  11 ORGANISM_SCIENTIFIC: MUS MUSCULUS;                                   
SOURCE  12 ORGANISM_COMMON: HOUSE MOUSE;                                        
SOURCE  13 ORGANISM_TAXID: 10090;                                               
SOURCE  14 EXPRESSION_SYSTEM: DROSOPHILA MELANOGASTER;                          
SOURCE  15 EXPRESSION_SYSTEM_COMMON: FRUIT FLY;                                 
SOURCE  16 EXPRESSION_SYSTEM_TAXID: 7227;                                       
SOURCE  17 EXPRESSION_SYSTEM_CELL_LINE: S2;                                     
SOURCE  18 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS;                          
SOURCE  19 MOL_ID: 3;                                                           
SOURCE  20 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  21 ORGANISM_COMMON: HUMAN;                                              
SOURCE  22 ORGANISM_TAXID: 9606;                                                
SOURCE  23 EXPRESSION_SYSTEM: DROSOPHILA MELANOGASTER;                          
SOURCE  24 EXPRESSION_SYSTEM_COMMON: FRUIT FLY;                                 
SOURCE  25 EXPRESSION_SYSTEM_TAXID: 7227;                                       
SOURCE  26 EXPRESSION_SYSTEM_CELL_LINE: S2;                                     
SOURCE  27 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS                           
KEYWDS    I-AB, CLIP, COMPLEX, ANTIGEN, IMMUNE SYSTEM                           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Y.ZHU,I.A.WILSON                                                      
REVDAT   4   29-JUL-20 1MUJ    1       COMPND REMARK SEQADV HETNAM              
REVDAT   4 2                   1       LINK   SITE                              
REVDAT   3   13-JUL-11 1MUJ    1       VERSN                                    
REVDAT   2   24-FEB-09 1MUJ    1       VERSN                                    
REVDAT   1   18-FEB-03 1MUJ    0                                                
JRNL        AUTH   Y.ZHU,A.Y.RUDENSKY,A.L.TEYTON,I.A.WILSON                     
JRNL        TITL   CRYSTAL STRUCTURE OF MHC CLASS II I-AB IN COMPLEX WITH A     
JRNL        TITL 2 HUMAN CLIP PEPTIDE: PREDICTION OF AN I-AB PEPTIDE-BINDING    
JRNL        TITL 3 MOTIF                                                        
JRNL        REF    J.MOL.BIOL.                   V. 326  1157 2003              
JRNL        REFN                   ISSN 0022-2836                               
JRNL        PMID   12589760                                                     
JRNL        DOI    10.1016/S0022-2836(02)01437-7                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.15 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.0                                              
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : ENGH & HUBER                                    
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.15                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 33.06                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 90.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 22763                          
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 SET) : 0.220                           
REMARK   3   FREE R VALUE                     : 0.246                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.800                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1090                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.007                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 8                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.15                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.25                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 77.10                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 2284                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3970                       
REMARK   3   BIN FREE R VALUE                    : 0.3970                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 3.80                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 117                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.037                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 3112                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 28                                      
REMARK   3   SOLVENT ATOMS            : 171                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 32.60                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 62.36                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -12.48000                                            
REMARK   3    B22 (A**2) : 10.06000                                             
REMARK   3    B33 (A**2) : 2.42000                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 1.35000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.33                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.49                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.40                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.55                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.008                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.400                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 1.400                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 26.40                           
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : CNS BULK SOLVENT MODEL USED                          
REMARK   3   KSOL        : 0.33                                                 
REMARK   3   BSOL        : 60.97                                                
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.PARAM                              
REMARK   3  PARAMETER FILE  2  : CARBOHYDRATE.PARAM                             
REMARK   3  PARAMETER FILE  3  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  4  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : CARBOHYDRATE.TOP                               
REMARK   3  TOPOLOGY FILE  3   : NULL                                           
REMARK   3  TOPOLOGY FILE  4   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1MUJ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-OCT-02.                  
REMARK 100 THE DEPOSITION ID IS D_1000017192.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 17-FEB-01                          
REMARK 200  TEMPERATURE           (KELVIN) : 95                                 
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SSRL                               
REMARK 200  BEAMLINE                       : BL11-1                             
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                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MAR SCANNER 300 MM PLATE           
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 24657                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.150                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 33.060                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.0                               
REMARK 200  DATA REDUNDANCY                : 1.870                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.03800                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 24.1000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.15                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.23                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 97.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 1.83                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.15723                            
REMARK 200  R SYM FOR SHELL            (I) : 0.54400                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.650                              
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: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 49.27                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.42                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG3000, SODIUM CHLORIDE, TRIS, PH       
REMARK 280  7.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 295.5K              
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       31.82350            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       44.03250            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       31.82350            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       44.03250            
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: TRIMERIC                          
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC                   
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 8170 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 18570 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -39.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C                               
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     GLU A    -2                                                      
REMARK 465     ASP A    -1                                                      
REMARK 465     VAL A   184                                                      
REMARK 465     PRO A   185                                                      
REMARK 465     ARG A   186                                                      
REMARK 465     GLY B     1                                                      
REMARK 465     ASP B     2                                                      
REMARK 465     ARG B   105                                                      
REMARK 465     THR B   106                                                      
REMARK 465     GLU B   107                                                      
REMARK 465     ALA B   108                                                      
REMARK 465     LEU B   109                                                      
REMARK 465     ASN B   110                                                      
REMARK 465     HIS B   111                                                      
REMARK 465     LEU B   193                                                      
REMARK 465     VAL B   194                                                      
REMARK 465     PRO B   195                                                      
REMARK 465     ARG B   196                                                      
REMARK 465     GLY C    75                                                      
REMARK 465     SER C    76                                                      
REMARK 465     HIS C    77                                                      
REMARK 465     SER C    78                                                      
REMARK 465     ARG C    79                                                      
REMARK 465     GLY C    80                                                      
REMARK 465     LEU C    81                                                      
REMARK 465     PRO C    82                                                      
REMARK 465     LYS C    83                                                      
REMARK 465     PRO C    84                                                      
REMARK 465     PRO C    85                                                      
REMARK 465     LYS C    86                                                      
REMARK 465     LEU C   102                                                      
REMARK 465     PRO C   103                                                      
REMARK 465     MET C   104                                                      
REMARK 465     GLY C   105                                                      
REMARK 465     SER C   106                                                      
REMARK 465     GLY C   107                                                      
REMARK 465     SER C   108                                                      
REMARK 465     GLY C   109                                                      
REMARK 465     SER C   110                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     LYS B 126    CG   CD   CE   NZ                                   
REMARK 480                                                                      
REMARK 480 ZERO OCCUPANCY ATOM                                                  
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
REMARK 480   M RES C SSEQI ATOMS                                                
REMARK 480     ARG A  141   CG   CD   NE   CZ   NH1  NH2                        
REMARK 480     ARG B  167   CB   CG   CD   NE   CZ   NH1  NH2                   
REMARK 480     GLU B  169   CB   CG   CD   OE1  OE2                             
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   OH   TYR A    13     OD1  ASP A    18              1.89            
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    PRO A  56      -16.07    -47.87                                   
REMARK 500    GLU A 171       22.00    -76.60                                   
REMARK 500    GLU A 172      146.09    171.82                                   
REMARK 500    SER B  63       31.19    -96.84                                   
REMARK 500    PRO B  65      -55.56    -14.63                                   
REMARK 500    VAL B  78      -67.90   -109.83                                   
REMARK 500    THR B  89      -85.59   -123.71                                   
REMARK 500    PRO B 124     -178.88    -67.75                                   
REMARK 500    PRO B 165       83.32    -46.33                                   
REMARK 500    PRO B 183      136.94    -38.50                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF  1MUJ A   -2   178  UNP    P14434   HA2B_MOUSE      24    205             
DBREF  1MUJ B    1   188  UNP    P14483   HB2A_MOUSE      28    216             
DBREF  1MUJ C   75   110  PDB    1MUJ     1MUJ            75    110             
SEQADV 1MUJ SER A  179  UNP  P14434              CLONING ARTIFACT               
SEQADV 1MUJ SER A  180  UNP  P14434              CLONING ARTIFACT               
SEQADV 1MUJ ALA A  181  UNP  P14434              CLONING ARTIFACT               
SEQADV 1MUJ ASP A  182  UNP  P14434              CLONING ARTIFACT               
SEQADV 1MUJ LEU A  183  UNP  P14434              CLONING ARTIFACT               
SEQADV 1MUJ VAL A  184  UNP  P14434              CLONING ARTIFACT               
SEQADV 1MUJ PRO A  185  UNP  P14434              CLONING ARTIFACT               
SEQADV 1MUJ ARG A  186  UNP  P14434              CLONING ARTIFACT               
SEQADV 1MUJ SER B  189  UNP  P14483              CLONING ARTIFACT               
SEQADV 1MUJ SER B  190  UNP  P14483              CLONING ARTIFACT               
SEQADV 1MUJ ALA B  191  UNP  P14483              CLONING ARTIFACT               
SEQADV 1MUJ GLU B  192  UNP  P14483              CLONING ARTIFACT               
SEQADV 1MUJ LEU B  193  UNP  P14483              CLONING ARTIFACT               
SEQADV 1MUJ VAL B  194  UNP  P14483              CLONING ARTIFACT               
SEQADV 1MUJ PRO B  195  UNP  P14483              CLONING ARTIFACT               
SEQADV 1MUJ ARG B  196  UNP  P14483              CLONING ARTIFACT               
SEQRES   1 A  190  GLU ASP ASP ILE GLU ALA ASP HIS VAL GLY THR TYR GLY          
SEQRES   2 A  190  ILE SER VAL TYR GLN SER PRO GLY ASP ILE GLY GLN TYR          
SEQRES   3 A  190  THR PHE GLU PHE ASP GLY ASP GLU LEU PHE TYR VAL ASP          
SEQRES   4 A  190  LEU ASP LYS LYS GLU THR VAL TRP MET LEU PRO GLU PHE          
SEQRES   5 A  190  GLY GLN LEU ALA SER PHE ASP PRO GLN GLY GLY LEU GLN          
SEQRES   6 A  190  ASN ILE ALA VAL VAL LYS HIS ASN LEU GLY VAL LEU THR          
SEQRES   7 A  190  LYS ARG SER ASN SER THR PRO ALA THR ASN GLU ALA PRO          
SEQRES   8 A  190  GLN ALA THR VAL PHE PRO LYS SER PRO VAL LEU LEU GLY          
SEQRES   9 A  190  GLN PRO ASN THR LEU ILE CYS PHE VAL ASP ASN ILE PHE          
SEQRES  10 A  190  PRO PRO VAL ILE ASN ILE THR TRP LEU ARG ASN SER LYS          
SEQRES  11 A  190  SER VAL ALA ASP GLY VAL TYR GLU THR SER PHE PHE VAL          
SEQRES  12 A  190  ASN ARG ASP TYR SER PHE HIS LYS LEU SER TYR LEU THR          
SEQRES  13 A  190  PHE ILE PRO SER ASP ASP ASP ILE TYR ASP CYS LYS VAL          
SEQRES  14 A  190  GLU HIS TRP GLY LEU GLU GLU PRO VAL LEU LYS HIS TRP          
SEQRES  15 A  190  SER SER ALA ASP LEU VAL PRO ARG                              
SEQRES   1 B  197  GLY ASP SER GLU ARG HIS PHE VAL TYR GLN PHE MET GLY          
SEQRES   2 B  197  GLU CYS TYR PHE THR ASN GLY THR GLN ARG ILE ARG TYR          
SEQRES   3 B  197  VAL THR ARG TYR ILE TYR ASN ARG GLU GLU TYR VAL ARG          
SEQRES   4 B  197  TYR ASP SER ASP VAL GLY GLU HIS ARG ALA VAL THR GLU          
SEQRES   5 B  197  LEU GLY ARG PRO ASP ALA GLU TYR TRP ASN SER GLN PRO          
SEQRES   6 B  197  GLU ILE LEU GLU ARG THR ARG ALA GLU LEU ASP THR VAL          
SEQRES   7 B  197  CYS ARG HIS ASN TYR GLU GLY PRO GLU THR HIS THR SER          
SEQRES   8 B  197  LEU ARG ARG LEU GLU GLN PRO ASN VAL VAL ILE SER LEU          
SEQRES   9 B  197  SER ARG THR GLU ALA LEU ASN HIS HIS ASN THR LEU VAL          
SEQRES  10 B  197  CYS SER VAL THR ASP PHE TYR PRO ALA LYS ILE LYS VAL          
SEQRES  11 B  197  ARG TRP PHE ARG ASN GLY GLN GLU GLU THR VAL GLY VAL          
SEQRES  12 B  197  SER SER THR GLN LEU ILE ARG ASN GLY ASP TRP THR PHE          
SEQRES  13 B  197  GLN VAL LEU VAL MET LEU GLU MET THR PRO ARG ARG GLY          
SEQRES  14 B  197  GLU VAL TYR THR CYS HIS VAL GLU HIS PRO SER LEU LYS          
SEQRES  15 B  197  SER PRO ILE THR VAL GLU TRP SER SER ALA GLU LEU VAL          
SEQRES  16 B  197  PRO ARG                                                      
SEQRES   1 C   36  GLY SER HIS SER ARG GLY LEU PRO LYS PRO PRO LYS PRO          
SEQRES   2 C   36  VAL SER LYS MET ARG MET ALA THR PRO LEU LEU MET GLN          
SEQRES   3 C   36  ALA LEU PRO MET GLY SER GLY SER GLY SER                      
MODRES 1MUJ ASN A  118  ASN  GLYCOSYLATION SITE                                 
MODRES 1MUJ ASN B   19  ASN  GLYCOSYLATION SITE                                 
HET    NAG  A 501      14                                                       
HET    NAG  B 502      14                                                       
HETNAM     NAG 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE                         
FORMUL   4  NAG    2(C8 H15 N O6)                                               
FORMUL   6  HOH   *171(H2 O)                                                    
HELIX    1   1 LEU A   45  GLN A   50  1                                   6    
HELIX    2   2 ASP A   55  SER A   77  1                                  23    
HELIX    3   3 SER A  179  LEU A  183  5                                   5    
HELIX    4   4 THR B   51  LEU B   53  5                                   3    
HELIX    5   5 GLY B   54  SER B   63  1                                  10    
HELIX    6   6 GLN B   64  VAL B   78  1                                  15    
HELIX    7   7 VAL B   78  GLY B   84A 1                                   8    
HELIX    8   8 GLY B   84A THR B   89  1                                   6    
HELIX    9   9 SER B   90  ARG B   93  5                                   4    
SHEET    1   A 8 GLU A  40  TRP A  43  0                                        
SHEET    2   A 8 ASP A  29  ASP A  35 -1  N  ASP A  35   O  GLU A  40           
SHEET    3   A 8 ILE A  19  PHE A  26 -1  N  PHE A  24   O  LEU A  31           
SHEET    4   A 8 HIS A   5  SER A  15 -1  N  VAL A  12   O  GLN A  21           
SHEET    5   A 8 PHE B   7  THR B  18 -1  O  CYS B  15   N  GLY A   7           
SHEET    6   A 8 ARG B  23  TYR B  32 -1  O  ILE B  31   N  GLN B  10           
SHEET    7   A 8 GLU B  35  ASP B  41 -1  O  GLU B  35   N  TYR B  32           
SHEET    8   A 8 HIS B  47  ARG B  48 -1  O  ARG B  48   N  ARG B  39           
SHEET    1   B 2 ALA A  52  SER A  53  0                                        
SHEET    2   B 2 SER C  89  LYS C  90  1  O  SER C  89   N  SER A  53           
SHEET    1   C 4 GLN A  88  PRO A  93  0                                        
SHEET    2   C 4 ASN A 103  ILE A 112 -1  O  ASP A 110   N  GLN A  88           
SHEET    3   C 4 PHE A 145  PHE A 153 -1  O  SER A 149   N  CYS A 107           
SHEET    4   C 4 VAL A 132  GLU A 134 -1  N  TYR A 133   O  TYR A 150           
SHEET    1   D 4 GLN A  88  PRO A  93  0                                        
SHEET    2   D 4 ASN A 103  ILE A 112 -1  O  ASP A 110   N  GLN A  88           
SHEET    3   D 4 PHE A 145  PHE A 153 -1  O  SER A 149   N  CYS A 107           
SHEET    4   D 4 PHE A 138  VAL A 139 -1  N  PHE A 138   O  HIS A 146           
SHEET    1   E 3 ASN A 118  ARG A 123  0                                        
SHEET    2   E 3 TYR A 161  GLU A 166 -1  O  LYS A 164   N  THR A 120           
SHEET    3   E 3 VAL A 174  TRP A 178 -1  O  TRP A 178   N  TYR A 161           
SHEET    1   F 4 ASN B  98  SER B 104  0                                        
SHEET    2   F 4 THR B 114  PHE B 122 -1  O  THR B 120   N  ASN B  98           
SHEET    3   F 4 PHE B 155  GLU B 162 -1  O  VAL B 159   N  CYS B 117           
SHEET    4   F 4 VAL B 142  SER B 144 -1  N  SER B 143   O  MET B 160           
SHEET    1   G 4 ASN B  98  SER B 104  0                                        
SHEET    2   G 4 THR B 114  PHE B 122 -1  O  THR B 120   N  ASN B  98           
SHEET    3   G 4 PHE B 155  GLU B 162 -1  O  VAL B 159   N  CYS B 117           
SHEET    4   G 4 ILE B 148  ARG B 149 -1  N  ILE B 148   O  GLN B 156           
SHEET    1   H 4 GLN B 136  GLU B 138  0                                        
SHEET    2   H 4 LYS B 128  ARG B 133 -1  N  ARG B 133   O  GLN B 136           
SHEET    3   H 4 TYR B 171  GLU B 176 -1  O  HIS B 174   N  ARG B 130           
SHEET    4   H 4 ILE B 184  TRP B 188 -1  O  ILE B 184   N  VAL B 175           
SSBOND   1 CYS A  107    CYS A  163                          1555   1555  2.04  
SSBOND   2 CYS B   15    CYS B   79                          1555   1555  2.04  
SSBOND   3 CYS B  117    CYS B  173                          1555   1555  2.03  
LINK         ND2 ASN A 118                 C1  NAG A 501     1555   1555  1.45  
LINK         ND2 ASN B  19                 C1  NAG B 502     1555   1555  1.45  
CISPEP   1 SER A   15    PRO A   16          0        -0.12                     
CISPEP   2 PHE A  113    PRO A  114          0        -0.06                     
CISPEP   3 TYR B  123    PRO B  124          0         0.01                     
CRYST1   63.647   88.065   83.740  90.00  92.48  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      0.015712  0.000000  0.000680        0.00000                         
SCALE2      0.000000  0.011355  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011953        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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