GenomeNet

Database: PDB
Entry: 1XS0
LinkDB: 1XS0
Original site: 1XS0 
HEADER    HYDROLASE INHIBITOR                     18-OCT-04   1XS0              
TITLE     STRUCTURE OF THE E. COLI IVY PROTEIN                                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: INHIBITOR OF VERTEBRATE LYSOZYME;                          
COMPND   3 CHAIN: A, B, C;                                                      
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;                               
SOURCE   3 ORGANISM_TAXID: 83333;                                               
SOURCE   4 STRAIN: K12;                                                         
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: XL1-BLUE;                                  
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PQE60                                     
KEYWDS    ALPHA BETA FOLD, DIMER, HYDROLASE INHIBITOR                           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.ABERGEL,V.MONCHOIS,D.BYRN,J.C.LAZZARONI,J.M.CLAVERIE                
REVDAT   5   13-JUL-11 1XS0    1       VERSN                                    
REVDAT   4   09-JUN-09 1XS0    1       REVDAT                                   
REVDAT   3   24-FEB-09 1XS0    1       VERSN                                    
REVDAT   2   20-JAN-09 1XS0    1       JRNL                                     
REVDAT   1   02-NOV-04 1XS0    0                                                
JRNL        AUTH   C.ABERGEL,V.MONCHOIS,D.BYRNE,S.CHENIVESSE,F.LEMBO,           
JRNL        AUTH 2 J.C.LAZZARONI,J.M.CLAVERIE                                   
JRNL        TITL   STRUCTURE AND EVOLUTION OF THE IVY PROTEIN FAMILY,           
JRNL        TITL 2 UNEXPECTED LYSOZYME INHIBITORS IN GRAM-NEGATIVE BACTERIA.    
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V. 104  6394 2007              
JRNL        REFN                   ISSN 0027-8424                               
JRNL        PMID   17405861                                                     
JRNL        DOI    10.1073/PNAS.0611019104                                      
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   V.MONCHOIS,C.ABERGEL,J.STURGIS,S.JEUDY,J.M.CLAVERIE          
REMARK   1  TITL   ESCHERICHIA COLI YKFE ORFAN GENE ENCODES A POTENT INHIBITOR  
REMARK   1  TITL 2 OF C-TYPE LYSOZYME                                           
REMARK   1  REF    J.BIOL.CHEM.                  V. 276 18437 2001              
REMARK   1  REFN                   ISSN 0021-9258                               
REMARK   1  PMID   11278658                                                     
REMARK   1  DOI    10.1074/JBC.M010297200                                       
REMARK   1 REFERENCE 2                                                          
REMARK   1  AUTH   C.ABERGEL,V.MONCHOIS,S.CHENIVESSE,S.JEUDY,J.M.CLAVERIE       
REMARK   1  TITL   CRYSTALLIZATION AND PRELIMINARY CRYSTALLOGRAPHIC STUDY OF    
REMARK   1  TITL 2 B0220, AN 'ORFAN' PROTEIN OF UNKNOWN FUNCTION FROM           
REMARK   1  TITL 3 ESCHERICHIA COLI                                             
REMARK   1  REF    ACTA CRYSTALLOGR.,SECT.D      V.  56  1694 2000              
REMARK   1  REFN                   ISSN 0907-4449                               
REMARK   1  PMID   11092949                                                     
REMARK   1  DOI    10.1107/S0907444900015316                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.58 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) : 1.58                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 14.52                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 823714.100                     
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 97.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 37575                          
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) : 0.225                           
REMARK   3   FREE R VALUE                     : 0.260                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 10.100                          
REMARK   3   FREE R VALUE TEST SET COUNT      : 4496                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.004                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 6                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.58                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.68                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 98.00                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 6705                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2600                       
REMARK   3   BIN FREE R VALUE                    : 0.2930                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 9.80                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 731                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.011                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2942                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 302                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 25.70                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 29.70                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 2.42000                                              
REMARK   3    B22 (A**2) : 2.01000                                              
REMARK   3    B33 (A**2) : -4.42000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.20                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.14                            
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) : 0.25                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.18                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.025                           
REMARK   3   BOND ANGLES            (DEGREES) : 2.20                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 25.60                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 1.26                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED                                
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 : FLAT MODEL                                           
REMARK   3   KSOL        : 0.39                                                 
REMARK   3   BSOL        : 60.55                                                
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  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  3  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : WATER.TOP                                      
REMARK   3  TOPOLOGY FILE  3   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1XS0 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 20-OCT-04.                  
REMARK 100 THE RCSB ID CODE IS RCSB030699.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 30-MAY-00                          
REMARK 200  TEMPERATURE           (KELVIN) : 105                                
REMARK 200  PH                             : 6.75                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : BM30A                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97917, 0.97941, 0.97393          
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : CCP4 (SCALA)                       
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 44577                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.580                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 40.700                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 9.300                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.1                               
REMARK 200  DATA REDUNDANCY                : 3.000                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.03700                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.58                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.67                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.1                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.50                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.22300                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.100                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: MAD                                            
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MAD                          
REMARK 200 SOFTWARE USED: SOLVE                                                 
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 38.00                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.99                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 1.4M SODIUM CITRATE, 8% PEG 8000, 20MM   
REMARK 280  TRIS, 50MM NACL, PH 6.75, VAPOR DIFFUSION, HANGING DROP,            
REMARK 280  TEMPERATURE 293K                                                    
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       40.66950            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       23.48100            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       40.66950            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       23.48100            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
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 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   2 -1.000000  0.000000  0.000000       81.33900            
REMARK 350   BIOMT2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
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: 1820 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 12420 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -9.0 KCAL/MOL                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375      HOH A 240  LIES ON A SPECIAL POSITION.                          
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     GLN A     1                                                      
REMARK 465     ASP A     2                                                      
REMARK 465     HIS A   131                                                      
REMARK 465     HIS A   132                                                      
REMARK 465     HIS A   133                                                      
REMARK 465     HIS A   134                                                      
REMARK 465     HIS A   135                                                      
REMARK 465     HIS A   136                                                      
REMARK 465     THR B    89                                                      
REMARK 465     SER B    90                                                      
REMARK 465     SER B   130                                                      
REMARK 465     HIS B   131                                                      
REMARK 465     HIS B   132                                                      
REMARK 465     HIS B   133                                                      
REMARK 465     HIS B   134                                                      
REMARK 465     HIS B   135                                                      
REMARK 465     HIS B   136                                                      
REMARK 465     GLN C     1                                                      
REMARK 465     ASP C     2                                                      
REMARK 465     HIS C   132                                                      
REMARK 465     HIS C   133                                                      
REMARK 465     HIS C   134                                                      
REMARK 465     HIS C   135                                                      
REMARK 465     HIS C   136                                                      
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    VAL C    99     N    ASP C   101              1.93            
REMARK 500   ND1  HIS A    60     O    HOH A   177              2.05            
REMARK 500   N    GLN B     1     O    HOH B   178              2.10            
REMARK 500   O    ASN B    98     N    ASN B   100              2.16            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH B   176     O    HOH B   176     2656     1.92            
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    MET C  22   SD    MET C  22   CE     -0.482                       
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    LYS A 108   CD  -  CE  -  NZ  ANGL. DEV. = -14.2 DEGREES          
REMARK 500    ASP B   2   N   -  CA  -  C   ANGL. DEV. =  20.2 DEGREES          
REMARK 500    LEU B   4   CA  -  CB  -  CG  ANGL. DEV. = -14.3 DEGREES          
REMARK 500    ASP B 101   N   -  CA  -  C   ANGL. DEV. = -30.2 DEGREES          
REMARK 500    MET C  78   CA  -  CB  -  CG  ANGL. DEV. =  10.3 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    ASP A  61       51.12   -154.09                                   
REMARK 500    ASN A  98      -66.20   -102.84                                   
REMARK 500    VAL A  99      -13.82     53.95                                   
REMARK 500    PHE A 128       71.67   -119.91                                   
REMARK 500    ASP B   2       13.07     39.29                                   
REMARK 500    ASP B   3      -13.52   -166.60                                   
REMARK 500    LYS B  34     -108.35    -67.91                                   
REMARK 500    ASP B  61       48.90   -153.22                                   
REMARK 500    ASP B  86     -102.37    -85.73                                   
REMARK 500    GLU B  87       34.53    167.18                                   
REMARK 500    ASN B  98       -5.26     79.71                                   
REMARK 500    VAL B  99        4.16     33.36                                   
REMARK 500    ASN B 100     -144.54     91.15                                   
REMARK 500    ASP B 101      -25.70    133.40                                   
REMARK 500    LYS C  34     -111.82   -128.20                                   
REMARK 500    ASP C  61       48.37   -150.88                                   
REMARK 500    ASN C 100       34.09    -49.03                                   
REMARK 500    PHE C 128       69.35   -118.93                                   
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    ASP B   2        19.1      L          L   OUTSIDE RANGE           
REMARK 500    ASP B 101        50.3      L          L   OUTSIDE RANGE           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 213        DISTANCE =  6.08 ANGSTROMS                       
REMARK 525    HOH A 221        DISTANCE =  5.15 ANGSTROMS                       
REMARK 525    HOH A 228        DISTANCE = 13.54 ANGSTROMS                       
REMARK 525    HOH A 230        DISTANCE = 11.07 ANGSTROMS                       
REMARK 525    HOH A 236        DISTANCE =  6.04 ANGSTROMS                       
REMARK 525    HOH B 223        DISTANCE =  5.45 ANGSTROMS                       
REMARK 525    HOH B 225        DISTANCE =  7.84 ANGSTROMS                       
REMARK 525    HOH B 234        DISTANCE =  7.85 ANGSTROMS                       
REMARK 525    HOH B 235        DISTANCE =  5.93 ANGSTROMS                       
REMARK 525    HOH B 236        DISTANCE =  5.41 ANGSTROMS                       
REMARK 525    HOH C 204        DISTANCE =  6.07 ANGSTROMS                       
REMARK 525    HOH C 219        DISTANCE =  5.09 ANGSTROMS                       
REMARK 525    HOH C 230        DISTANCE = 10.76 ANGSTROMS                       
REMARK 525    HOH C 232        DISTANCE =  7.00 ANGSTROMS                       
REMARK 525    HOH C 233        DISTANCE =  5.76 ANGSTROMS                       
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1GPQ   RELATED DB: PDB                                   
REMARK 900 THE E. COLI IVY PROTEIN COMPLEXED WITH LYSOZYME                      
REMARK 900 RELATED ID: 1HKE   RELATED DB: PDB                                   
REMARK 900 THE P. AERUGINOSA IVY PROTEIN COMPLEXED WITH LYSOZYME                
DBREF  1XS0 A    1   128  UNP    P45502   IVY_ECOLI       29    156             
DBREF  1XS0 B    1   128  UNP    P45502   IVY_ECOLI       29    156             
DBREF  1XS0 C    1   128  UNP    P45502   IVY_ECOLI       29    156             
SEQADV 1XS0 ARG A  129  UNP  P45502              EXPRESSION TAG                 
SEQADV 1XS0 SER A  130  UNP  P45502              EXPRESSION TAG                 
SEQADV 1XS0 HIS A  131  UNP  P45502              EXPRESSION TAG                 
SEQADV 1XS0 HIS A  132  UNP  P45502              EXPRESSION TAG                 
SEQADV 1XS0 HIS A  133  UNP  P45502              EXPRESSION TAG                 
SEQADV 1XS0 HIS A  134  UNP  P45502              EXPRESSION TAG                 
SEQADV 1XS0 HIS A  135  UNP  P45502              EXPRESSION TAG                 
SEQADV 1XS0 HIS A  136  UNP  P45502              EXPRESSION TAG                 
SEQADV 1XS0 ARG B  129  UNP  P45502              EXPRESSION TAG                 
SEQADV 1XS0 SER B  130  UNP  P45502              EXPRESSION TAG                 
SEQADV 1XS0 HIS B  131  UNP  P45502              EXPRESSION TAG                 
SEQADV 1XS0 HIS B  132  UNP  P45502              EXPRESSION TAG                 
SEQADV 1XS0 HIS B  133  UNP  P45502              EXPRESSION TAG                 
SEQADV 1XS0 HIS B  134  UNP  P45502              EXPRESSION TAG                 
SEQADV 1XS0 HIS B  135  UNP  P45502              EXPRESSION TAG                 
SEQADV 1XS0 HIS B  136  UNP  P45502              EXPRESSION TAG                 
SEQADV 1XS0 ARG C  129  UNP  P45502              EXPRESSION TAG                 
SEQADV 1XS0 SER C  130  UNP  P45502              EXPRESSION TAG                 
SEQADV 1XS0 HIS C  131  UNP  P45502              EXPRESSION TAG                 
SEQADV 1XS0 HIS C  132  UNP  P45502              EXPRESSION TAG                 
SEQADV 1XS0 HIS C  133  UNP  P45502              EXPRESSION TAG                 
SEQADV 1XS0 HIS C  134  UNP  P45502              EXPRESSION TAG                 
SEQADV 1XS0 HIS C  135  UNP  P45502              EXPRESSION TAG                 
SEQADV 1XS0 HIS C  136  UNP  P45502              EXPRESSION TAG                 
SEQRES   1 A  136  GLN ASP ASP LEU THR ILE SER SER LEU ALA LYS GLY GLU          
SEQRES   2 A  136  THR THR LYS ALA ALA PHE ASN GLN MET VAL GLN GLY HIS          
SEQRES   3 A  136  LYS LEU PRO ALA TRP VAL MET LYS GLY GLY THR TYR THR          
SEQRES   4 A  136  PRO ALA GLN THR VAL THR LEU GLY ASP GLU THR TYR GLN          
SEQRES   5 A  136  VAL MET SER ALA CYS LYS PRO HIS ASP CYS GLY SER GLN          
SEQRES   6 A  136  ARG ILE ALA VAL MET TRP SER GLU LYS SER ASN GLN MET          
SEQRES   7 A  136  THR GLY LEU PHE SER THR ILE ASP GLU LYS THR SER GLN          
SEQRES   8 A  136  GLU LYS LEU THR TRP LEU ASN VAL ASN ASP ALA LEU SER          
SEQRES   9 A  136  ILE ASP GLY LYS THR VAL LEU PHE ALA ALA LEU THR GLY          
SEQRES  10 A  136  SER LEU GLU ASN HIS PRO ASP GLY PHE ASN PHE ARG SER          
SEQRES  11 A  136  HIS HIS HIS HIS HIS HIS                                      
SEQRES   1 B  136  GLN ASP ASP LEU THR ILE SER SER LEU ALA LYS GLY GLU          
SEQRES   2 B  136  THR THR LYS ALA ALA PHE ASN GLN MET VAL GLN GLY HIS          
SEQRES   3 B  136  LYS LEU PRO ALA TRP VAL MET LYS GLY GLY THR TYR THR          
SEQRES   4 B  136  PRO ALA GLN THR VAL THR LEU GLY ASP GLU THR TYR GLN          
SEQRES   5 B  136  VAL MET SER ALA CYS LYS PRO HIS ASP CYS GLY SER GLN          
SEQRES   6 B  136  ARG ILE ALA VAL MET TRP SER GLU LYS SER ASN GLN MET          
SEQRES   7 B  136  THR GLY LEU PHE SER THR ILE ASP GLU LYS THR SER GLN          
SEQRES   8 B  136  GLU LYS LEU THR TRP LEU ASN VAL ASN ASP ALA LEU SER          
SEQRES   9 B  136  ILE ASP GLY LYS THR VAL LEU PHE ALA ALA LEU THR GLY          
SEQRES  10 B  136  SER LEU GLU ASN HIS PRO ASP GLY PHE ASN PHE ARG SER          
SEQRES  11 B  136  HIS HIS HIS HIS HIS HIS                                      
SEQRES   1 C  136  GLN ASP ASP LEU THR ILE SER SER LEU ALA LYS GLY GLU          
SEQRES   2 C  136  THR THR LYS ALA ALA PHE ASN GLN MET VAL GLN GLY HIS          
SEQRES   3 C  136  LYS LEU PRO ALA TRP VAL MET LYS GLY GLY THR TYR THR          
SEQRES   4 C  136  PRO ALA GLN THR VAL THR LEU GLY ASP GLU THR TYR GLN          
SEQRES   5 C  136  VAL MET SER ALA CYS LYS PRO HIS ASP CYS GLY SER GLN          
SEQRES   6 C  136  ARG ILE ALA VAL MET TRP SER GLU LYS SER ASN GLN MET          
SEQRES   7 C  136  THR GLY LEU PHE SER THR ILE ASP GLU LYS THR SER GLN          
SEQRES   8 C  136  GLU LYS LEU THR TRP LEU ASN VAL ASN ASP ALA LEU SER          
SEQRES   9 C  136  ILE ASP GLY LYS THR VAL LEU PHE ALA ALA LEU THR GLY          
SEQRES  10 C  136  SER LEU GLU ASN HIS PRO ASP GLY PHE ASN PHE ARG SER          
SEQRES  11 C  136  HIS HIS HIS HIS HIS HIS                                      
FORMUL   4  HOH   *302(H2 O)                                                    
HELIX    1   1 THR A    5  GLY A   12  1                                   8    
HELIX    2   2 THR A   15  GLN A   24  1                                  10    
HELIX    3   3 ALA A   30  GLY A   35  1                                   6    
HELIX    4   4 SER A  104  GLY A  117  1                                  14    
HELIX    5   5 GLY A  117  HIS A  122  1                                   6    
HELIX    6   6 THR B    5  GLY B   12  1                                   8    
HELIX    7   7 THR B   15  VAL B   23  1                                   9    
HELIX    8   8 SER B  104  GLY B  117  1                                  14    
HELIX    9   9 GLY B  117  HIS B  122  1                                   6    
HELIX   10  10 THR C    5  GLY C   12  1                                   8    
HELIX   11  11 THR C   15  VAL C   23  1                                   9    
HELIX   12  12 SER C  104  GLY C  117  1                                  14    
HELIX   13  13 GLY C  117  HIS C  122  1                                   6    
SHEET    1   A 6 GLU A  92  LEU A  97  0                                        
SHEET    2   A 6 MET A  78  ILE A  85 -1  N  THR A  84   O  LYS A  93           
SHEET    3   A 6 GLN A  65  TRP A  71 -1  N  MET A  70   O  THR A  79           
SHEET    4   A 6 GLU A  49  CYS A  57 -1  N  GLN A  52   O  TRP A  71           
SHEET    5   A 6 THR A  37  GLY A  47 -1  N  GLN A  42   O  VAL A  53           
SHEET    6   A 6 PHE A 128  ARG A 129  1  O  PHE A 128   N  GLY A  47           
SHEET    1   B11 THR B  37  LEU B  46  0                                        
SHEET    2   B11 GLU B  49  CYS B  57 -1  O  VAL B  53   N  GLN B  42           
SHEET    3   B11 GLN B  65  TRP B  71 -1  O  TRP B  71   N  GLN B  52           
SHEET    4   B11 MET B  78  ILE B  85 -1  O  SER B  83   N  ARG B  66           
SHEET    5   B11 GLU B  92  LEU B  97 -1  O  LEU B  97   N  GLY B  80           
SHEET    6   B11 GLU C  92  LEU C  97 -1  O  GLU C  92   N  LEU B  94           
SHEET    7   B11 MET C  78  ILE C  85 -1  N  THR C  84   O  LYS C  93           
SHEET    8   B11 GLN C  65  TRP C  71 -1  N  ARG C  66   O  SER C  83           
SHEET    9   B11 GLU C  49  CYS C  57 -1  N  GLN C  52   O  TRP C  71           
SHEET   10   B11 THR C  37  GLY C  47 -1  N  GLN C  42   O  VAL C  53           
SHEET   11   B11 PHE C 128  ARG C 129  1  O  PHE C 128   N  GLY C  47           
SSBOND   1 CYS A   57    CYS A   62                          1555   1555  2.02  
SSBOND   2 CYS B   57    CYS B   62                          1555   1555  2.02  
SSBOND   3 CYS C   57    CYS C   62                          1555   1555  2.01  
CRYST1   81.339   46.962   88.044  90.00  89.95  90.00 C 1 2 1      12          
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      0.012294  0.000000 -0.000011        0.00000                         
SCALE2      0.000000  0.021294  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011358        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system