longtext: 1QGE-pdb

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HEADER    HYDROLASE                               23-APR-99   1QGE
TITLE     NEW CRYSTAL FORM OF PSEUDOMONAS GLUMAE (FORMERLY
TITLE    2 CHROMOBACTERIUM VISCOSUM ATCC 6918) LIPASE
COMPND    MOL_ID: 1;
COMPND   2 MOLECULE: TRIACYLGLYCEROL HYDROLASE;
COMPND   3 CHAIN: D;
COMPND   4 EC: 3.1.1.3;
COMPND   5 BIOLOGICAL_UNIT: MONOMER;
COMPND   6 OTHER_DETAILS: CHAIN BREAK FROM V 220 - G 222;
COMPND   7 MOL_ID: 2;
COMPND   8 MOLECULE: TRIACYLGLYCEROL HYDROLASE;
COMPND   9 CHAIN: E;
COMPND  10 EC: 3.1.1.3;
COMPND  11 BIOLOGICAL_UNIT: MONOMER
SOURCE    MOL_ID: 1;
SOURCE   2 ORGANISM_SCIENTIFIC: PSEUDOMONAS GLUMAE;
SOURCE   3 STRAIN: CHROMOBACTERIUM VISCOSUM;
SOURCE   4 COLLECTION: 6918;
SOURCE   5 CELLULAR_LOCATION: EXTRACELLULAR;
SOURCE   6 OTHER_DETAILS: ATCC;
SOURCE   7 MOL_ID: 2;
SOURCE   8 ORGANISM_SCIENTIFIC: PSEUDOMONAS GLUMAE;
SOURCE   9 STRAIN: CHROMOBACTERIUM VISCOSUM;
SOURCE  10 COLLECTION: 6918;
SOURCE  11 CELLULAR_LOCATION: EXTRACELLULAR;
SOURCE  12 OTHER_DETAILS: ATCC
KEYWDS    PSEUDOMONADACEAE, CIS-PEPTIDE, CLOSED CONFORMATION,
KEYWDS   2 HYDROLASE, LID
EXPDTA    X-RAY DIFFRACTION
AUTHOR    D.A.LANG,P.STADLER,A.KOVACS,F.PALTAUF,B.W.DIJKSTRA
REVDAT   1   06-MAY-99 1QGE    0
JRNL        AUTH   D.A.LANG,P.STADLER,A.KOVACS,F.PALTAUF,B.W.DIJKSTRA
JRNL        TITL   STRUCTURAL AND KINETIC INVESTIGATIONS OF
JRNL        TITL 2 ENANTIOMERIC BINDING MODE OF SUBCLASS I LIPASES
JRNL        TITL 3 FROM THE FAMILY OF PSEUDOMONADACEAE
JRNL        REF    TO BE PUBLISHED
JRNL        REFN                                                  0353
REMARK   1
REMARK   1 REFERENCE 1
REMARK   1  AUTH   D.LANG,B.HOFMANN,L.HAALCK,H.J.HECHT,F.SPENER,
REMARK   1  AUTH 2 R.D.SCHMID,D.SCHOMBURG
REMARK   1  TITL   CRYSTAL STRUCTURE OF A BACTERIAL LIPASE FROM
REMARK   1  TITL 2 CHROMOBACTERIUM VISCOSUM ATCC 6918 REFINED AT 1.6
REMARK   1  TITL 3 ANGSTROMS RESOLUTION
REMARK   1  REF    J.MOL.BIOL.                   V. 259   704 1996
REMARK   1  REFN   ASTM JMOBAK  UK ISSN 0022-2836                 0070
REMARK   1 REFERENCE 2
REMARK   1  AUTH   M.E.M.NOBLE,A.CLEASBY,L.N.JOHNSON,M.R.EGMOND,
REMARK   1  AUTH 2 L.G.J.FRENKEN
REMARK   1  TITL   CRYSTAL STRUCTURE OF TRIACYLGLYCEROL LIPASE FROM
REMARK   1  TITL 2 PSEUDOMONAS GLUMAE REVEALS A PARTIALLY REDUNDANT
REMARK   1  TITL 3 CATALYTIC ASPARTATE
REMARK   1  REF    FEBS LETT.                    V. 331   123 1993
REMARK   1  REFN   ASTM FEBLAL  NE ISSN 0014-5793                 0165
REMARK   2
REMARK   2 RESOLUTION. 1.70 ANGSTROMS.
REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : REFMAC
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.7
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 20.0
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.0
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.6
REMARK   3   NUMBER OF REFLECTIONS             : 28058
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) : 0.213
REMARK   3   R VALUE            (WORKING SET) : 0.187
REMARK   3   FREE R VALUE                     : 0.228
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.0
REMARK   3   FREE R VALUE TEST SET COUNT      : 1410
REMARK   3
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK   3   PROTEIN ATOMS            : 2315
REMARK   3   NUCLEIC ACID ATOMS       : 0
REMARK   3   HETEROGEN ATOMS          : 1
REMARK   3   SOLVENT ATOMS            : 324
REMARK   3
REMARK   3  B VALUES.
REMARK   3   FROM WILSON PLOT           (A**2) : NULL
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 14.9
REMARK   3   OVERALL ANISOTROPIC B VALUE.
REMARK   3    B11 (A**2) : NULL
REMARK   3    B22 (A**2) : NULL
REMARK   3    B33 (A**2) : NULL
REMARK   3    B12 (A**2) : NULL
REMARK   3    B13 (A**2) : NULL
REMARK   3    B23 (A**2) : NULL
REMARK   3
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.
REMARK   3   ESU BASED ON R VALUE                            (A): NULL
REMARK   3   ESU BASED ON FREE R VALUE                       (A): NULL
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): NULL
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): NULL
REMARK   3
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.
REMARK   3   DISTANCE RESTRAINTS.                    RMS    SIGMA
REMARK   3    BOND LENGTH                     (A) : 0.008 ; 0.02
REMARK   3    ANGLE DISTANCE                  (A) : 0.025 ; 0.04
REMARK   3    INTRAPLANAR 1-4 DISTANCE        (A) : 0.047 ; 0.05
REMARK   3    H-BOND OR METAL COORDINATION    (A) : NULL  ; NULL
REMARK   3
REMARK   3   PLANE RESTRAINT                  (A) : NULL  ; NULL
REMARK   3   CHIRAL-CENTER RESTRAINT       (A**3) : 0.104 ; 0.15
REMARK   3
REMARK   3   NON-BONDED CONTACT RESTRAINTS.
REMARK   3    SINGLE TORSION                  (A) : 0.171 ; 0.3
REMARK   3    MULTIPLE TORSION                (A) : 0.263 ; 0.3
REMARK   3    H-BOND (X...Y)                  (A) : NULL  ; NULL
REMARK   3    H-BOND (X-H...Y)                (A) : NULL  ; NULL
REMARK   3
REMARK   3   CONFORMATIONAL TORSION ANGLE RESTRAINTS.
REMARK   3    SPECIFIED                 (DEGREES) : NULL  ; NULL
REMARK   3    PLANAR                    (DEGREES) : NULL  ; NULL
REMARK   3    STAGGERED                 (DEGREES) : 12.2  ; 15.0
REMARK   3    TRANSVERSE                (DEGREES) : NULL  ; NULL
REMARK   3
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA
REMARK   3   MAIN-CHAIN BOND              (A**2) : 0.959 ; 2.0
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 1.495 ; 3.0
REMARK   3   SIDE-CHAIN BOND              (A**2) : 1.193 ; 2.0
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 1.817 ; 3.0
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: THE DISORDERED REGION (VAL 220,
REMARK   3  LEU 221 AND GLY 223) WAS NOT MODELED OR REFINED.
REMARK   4
REMARK   4 1QGE COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998
REMARK   7
REMARK   7 PARTLY DEGRADED LIPASE AS A RESULT OF UNSPECIFIC
REMARK   7 PROTEOLYTIC DIGESTION DURING PURIFICATION AND/OR STORAGE
REMARK   7 PROVEN BY MALDI-TOF MASS SPECTROSCOPY MOLECULAR WEIGHT:
REMARK   7 CALCULATED -- 33091 DALTON, MEASURED -- 32839 DALTON
REMARK   8
REMARK   8 NO OXYANION LOOP FORMATION, BUT A SLIGHT MOVEMENT OF THE
REMARK   8 LID REGION ALREADY OCCURED. THE STRUCTURE STILL REPRESENTS
REMARK   8 THE CLOSED, INACTIVE CONFORMATIONAL STATES OF THE LIPASE
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 27-APR-1999.
REMARK 100 THE RCSB ID CODE IS RCSB000931.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION
REMARK 200  DATE OF DATA COLLECTION        : 15-DEC-1996
REMARK 200  TEMPERATURE           (KELVIN) : 90.0
REMARK 200  PH                             : 7.8
REMARK 200  NUMBER OF CRYSTALS USED        : 1
REMARK 200
REMARK 200  SYNCHROTRON              (Y/N) : Y
REMARK 200  RADIATION SOURCE               : EMBL/DESY, HAMBURG
REMARK 200  BEAMLINE                       : BW6
REMARK 200  X-RAY GENERATOR MODEL          : NULL
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.000
REMARK 200  MONOCHROMATOR                  : GRAPHITE
REMARK 200  OPTICS                         : MIRRORS
REMARK 200
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK
REMARK 200
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 28124
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.7
REMARK 200  RESOLUTION RANGE LOW       (A) : 100.0
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.0
REMARK 200
REMARK 200 OVERALL.
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.6
REMARK 200  DATA REDUNDANCY                : 3.4
REMARK 200  R MERGE                    (I) : NULL
REMARK 200  R SYM                      (I) : 0.067
REMARK 200   FOR THE DATA SET  : 10.5
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.7
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.73
REMARK 200  COMPLETENESS FOR SHELL     (%) : 94.4
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.5
REMARK 200  R MERGE FOR SHELL          (I) : NULL
REMARK 200  R SYM FOR SHELL            (I) : 0.27
REMARK 200   FOR SHELL         : 4.1
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR
REMARK 200  REPLACEMENT
REMARK 200 SOFTWARE USED: AMORE
REMARK 200 STARTING MODEL: PDB ENTRY 1CVL
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS   (%): 35.0
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.9
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: PROTEIN WAS CRYSTALLIZED FROM
REMARK 280  10 % PEG 6000, 5 % PEG 1000, 100 MM HEPES BUFFER, PH 7.8
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21
REMARK 290
REMARK 290      SYMOP   SYMMETRY
REMARK 290     NNNMMM   OPERATOR
REMARK 290       1555   X,Y,Z
REMARK 290       2555   1/2-X,-Y,1/2+Z
REMARK 290       3555   -X,1/2+Y,1/2-Z
REMARK 290       4555   1/2+X,1/2-Y,-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       20.49000
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       70.34500
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       21.67500
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       70.34500
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       20.49000
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       21.67500
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000
REMARK 290
REMARK 290 REMARK: NULL
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     VAL D   220
REMARK 465     LEU D   221
REMARK 465     GLY D   222
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 4*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: ENGH AND HUBER, 1991
REMARK 500
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3
REMARK 500    GLY D 200   N   -  CA  -  C   ANGL. DEV. =-12.0 DEGREES
REMARK 500    GLY D 201   N   -  CA  -  C   ANGL. DEV. =-10.5 DEGREES
REMARK 500    TRP D 209   CA  -  CB  -  CG  ANGL. DEV. =  8.3 DEGREES
REMARK 500    ASP E 241   CB  -  CG  -  OD1 ANGL. DEV. = 11.1 DEGREES
REMARK 500    GLN E 291   CA  -  C   -  N   ANGL. DEV. = 12.9 DEGREES
REMARK 500    GLN E 291   O   -  C   -  N   ANGL. DEV. =-16.7 DEGREES
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS
REMARK 500
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.
REMARK 500                                 MODEL     OMEGA
REMARK 500 GLN E  291    LEU E  292                  -67.45
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: ACT
REMARK 800 SITE_DESCRIPTION:
REMARK 800 THE CATALYTIC TRIAD OF THE ACTIVE
REMARK 800 CENTER CONSISTS OF THE RESIDUES SER 87 - HIS 285 - ASP
REMARK 800 263, ALTHOUGH THEY ARE NOT EXPOSED TO THE SOLVENT.
REMARK 800
REMARK 999
REMARK 999 SEQUENCE
REMARK 999 1QGE       SWS     Q05489       1 -    39 NOT IN ATOMS LIST
REMARK 999
REMARK 999 REFERENCE: THE SEQUENCE FOR PSEUDOMONAS GLUMAE DESCRIBED
REMARK 999 IN FRENKEN ET AL. (1992), APPL. ENVIR. MICROBIOL. 58
REMARK 999 3787-3791; IS IDENTICAL TO THE AMINO ACID SEQUENCE OF
REMARK 999 CHROMOBACTERIUM VISCOSUM DESCRIBED IN SHIZUOKA ET AL.,
REMARK 999 1989 (GERMAN PATENT 3908131 A1).
DBREF  1QGE D    1   222  SWS    Q05489   LIP_PSEGL       40    261
DBREF  1QGE E  223   319  SWS    Q05489   LIP_PSEGL      262    358
SEQRES   1 D  222  ALA ASP THR TYR ALA ALA THR ARG TYR PRO VAL ILE LEU
SEQRES   2 D  222  VAL HIS GLY LEU ALA GLY THR ASP LYS PHE ALA ASN VAL
SEQRES   3 D  222  VAL ASP TYR TRP TYR GLY ILE GLN SER ASP LEU GLN SER
SEQRES   4 D  222  HIS GLY ALA LYS VAL TYR VAL ALA ASN LEU SER GLY PHE
SEQRES   5 D  222  GLN SER ASP ASP GLY PRO ASN GLY ARG GLY GLU GLN LEU
SEQRES   6 D  222  LEU ALA TYR VAL LYS GLN VAL LEU ALA ALA THR GLY ALA
SEQRES   7 D  222  THR LYS VAL ASN LEU ILE GLY HIS SER GLN GLY GLY LEU
SEQRES   8 D  222  THR SER ARG TYR VAL ALA ALA VAL ALA PRO GLN LEU VAL
SEQRES   9 D  222  ALA SER VAL THR THR ILE GLY THR PRO HIS ARG GLY SER
SEQRES  10 D  222  GLU PHE ALA ASP PHE VAL GLN ASP VAL LEU LYS THR ASP
SEQRES  11 D  222  PRO THR GLY LEU SER SER THR VAL ILE ALA ALA PHE VAL
SEQRES  12 D  222  ASN VAL PHE GLY THR LEU VAL SER SER SER HIS ASN THR
SEQRES  13 D  222  ASP GLN ASP ALA LEU ALA ALA LEU ARG THR LEU THR THR
SEQRES  14 D  222  ALA GLN THR ALA THR TYR ASN ARG ASN PHE PRO SER ALA
SEQRES  15 D  222  GLY LEU GLY ALA PRO GLY SER CYS GLN THR GLY ALA ALA
SEQRES  16 D  222  THR GLU THR VAL GLY GLY SER GLN HIS LEU LEU TYR SER
SEQRES  17 D  222  TRP GLY GLY THR ALA ILE GLN PRO THR SER THR VAL LEU
SEQRES  18 D  222  GLY
SEQRES   1 E   97  VAL VAL GLY ALA THR ASP THR SER THR GLY THR LEU ASP
SEQRES   2 E   97  VAL ALA ASN VAL THR ASP PRO SER THR LEU ALA LEU LEU
SEQRES   3 E   97  ALA THR GLY ALA VAL MET ILE ASN ARG ALA SER GLY GLN
SEQRES   4 E   97  ASN ASP GLY LEU VAL SER ARG CYS SER SER LEU PHE GLY
SEQRES   5 E   97  GLN VAL ILE SER THR SER TYR HIS TRP ASN HIS LEU ASP
SEQRES   6 E   97  GLU ILE ASN GLN LEU LEU GLY VAL ARG GLY ALA ASN ALA
SEQRES   7 E   97  GLU ASP PRO VAL ALA VAL ILE ARG THR HIS VAL ASN ARG
SEQRES   8 E   97  LEU LYS LEU GLN GLY VAL
HET     CA    320       1
HETNAM      CA CALCIUM ION
FORMUL   3   CA    CA1 2+
FORMUL   4  HOH   *324(H2 O1)
HELIX    1   1 ILE D   33  HIS D   40  1                                   8
HELIX    2   2 ARG D   61  THR D   76  1                                  16
HELIX    3   3 SER D   87  VAL D   99  5                                  13
HELIX    4   4 PRO D  101  LEU D  103  5                                   3
HELIX    5   5 GLU D  118  THR D  129  1                                  12
HELIX    6   6 THR D  137  LEU D  149  1                                  13
HELIX    7   7 THR D  156  LEU D  167  1                                  12
HELIX    8   8 THR D  169  ASN D  178  1                                  10
HELIX    9   9 VAL E  236  THR E  240  5                                   5
HELIX   10  10 PRO E  242  ARG E  257  1                                  16
HELIX   11  11 ARG E  268  SER E  271  1                                   4
HELIX   12  12 ASP E  287  ILE E  289  5                                   3
HELIX   13  13 PRO E  303  GLN E  317  1                                  15
SHEET    1   A 6 VAL D  44  VAL D  46  0
SHEET    2   A 6 PRO D  10  VAL D  14  1  N  VAL D  11   O  TYR D  45
SHEET    3   A 6 VAL D  81  HIS D  86  1  N  ASN D  82   O  PRO D  10
SHEET    4   A 6 VAL D 104  ILE D 110  1  N  ALA D 105   O  VAL D  81
SHEET    5   A 6 GLN D 203  TRP D 209  1  N  LEU D 205   O  VAL D 107
SHEET    6   A 6 THR D 196  THR D 198 -1  N  GLU D 197   O  HIS D 204
SSBOND   1 CYS D  190    CYS E  269
SITE     1 ACT  3 SER D  87  HIS E 285  ASP E 263
CRYST1   40.980   43.350  140.690  90.00  90.00  90.00 P 21 21 21    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      0.024402  0.000000  0.000000        0.00000
SCALE2      0.000000  0.023068  0.000000        0.00000
SCALE3      0.000000  0.000000  0.007108        0.00000
END