longtext: 1F0P-pdb

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HEADER    TRANSFERASE                             16-MAY-00   1F0P
TITLE     MYCOBACTERIUM TUBERCULOSIS ANTIGEN 85B WITH TREHALOSE
COMPND    MOL_ID: 1;
COMPND   2 MOLECULE: ANTIGEN 85-B;
COMPND   3 CHAIN: A;
COMPND   4 ENGINEERED: YES
SOURCE    MOL_ID: 1;
SOURCE   2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS;
SOURCE   3 ORGANISM_COMMON: BACTERIA;
SOURCE   4 EXPRESSION_SYSTEM: MYCOBACTERIUM SMEGMATIS;
SOURCE   5 EXPRESSION_SYSTEM_COMMON: BACTERIA;
SOURCE   6 EXPRESSION_SYSTEM_PLASMID: PSMT3
KEYWDS    MYCOLYL TRANSFERASE; ANTIGEN 85B; TREHALOSE BINDING
EXPDTA    X-RAY DIFFRACTION
AUTHOR    D.H.ANDERSON,G.HARTH,M.A.HORWITZ,D.EISENBERG
REVDAT   2   28-MAR-01 1F0P    1       JRNL
REVDAT   1   24-JAN-01 1F0P    0
JRNL        AUTH   D.H.ANDERSON,G.HARTH,M.A.HORWITZ,D.EISENBERG
JRNL        TITL   AN INTERFACIAL MECHANISM AND A CLASS OF INHIBITORS
JRNL        TITL 2 INFERRED FROM TWO CRYSTAL STRUCTURES OF THE
JRNL        TITL 3 MYCOBACTERIUM TUBERCULOSIS 30KDA MAJOR SECRETORY
JRNL        TITL 4 PROTEIN (ANTIGEN 85B), A MYCOLYL TRANFERASE
JRNL        REF    J.MOL.BIOL.                   V. 307   671 2001
JRNL        REFN   ASTM JMOBAK  UK ISSN 0022-2836
REMARK   1
REMARK   1 REFERENCE 1
REMARK   1  AUTH   D.R.RONNING,T.KLABUNDE,G.S.BESRA,V.D.VISSA,
REMARK   1  AUTH 2 J.T.BELISLE,J.C.SACCHETTINI
REMARK   1  TITL   CRYSTAL STRUCTURE OF THE SECRETED FORM OF ANTIGEN
REMARK   1  TITL 2 85C REVEALS POTENTIAL TARGETS FOR MYCOBACTERIAL
REMARK   1  TITL 3 DRUGS AND VACCINES
REMARK   1  REF    NAT.STRUCT.BIOL.              V.   7   141 2000
REMARK   1  REFN   ASTM NSBIEW  US ISSN 1072-8368
REMARK   2
REMARK   2 RESOLUTION. 1.90 ANGSTROMS.
REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : SHELXL-97
REMARK   3   AUTHORS     : G.M.SHELDRICK
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.90
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 20.00
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9
REMARK   3   CROSS-VALIDATION METHOD           : FREE R
REMARK   3   FREE R VALUE TEST SET SELECTION   : RANDOM (CCP4
REMARK   3                                       UNIQUEIFY)
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT (NO CUTOFF).
REMARK   3   R VALUE   (WORKING + TEST SET, NO CUTOFF) : 0.195
REMARK   3   R VALUE          (WORKING SET, NO CUTOFF) : 0.192
REMARK   3   FREE R VALUE                  (NO CUTOFF) : 0.284
REMARK   3   FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : 5.000
REMARK   3   FREE R VALUE TEST SET COUNT   (NO CUTOFF) : 1177
REMARK   3   TOTAL NUMBER OF REFLECTIONS   (NO CUTOFF) : 23077
REMARK   3
REMARK   3  FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F).
REMARK   3   R VALUE   (WORKING + TEST SET, F>4SIG(F)) : 0.189
REMARK   3   R VALUE          (WORKING SET, F>4SIG(F)) : 0.186
REMARK   3   FREE R VALUE                  (F>4SIG(F)) : 0.274
REMARK   3   FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : 5.000
REMARK   3   FREE R VALUE TEST SET COUNT   (F>4SIG(F)) : 1099
REMARK   3   TOTAL NUMBER OF REFLECTIONS   (F>4SIG(F)) : 21692
REMARK   3
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK   3   PROTEIN ATOMS      : 2154
REMARK   3   NUCLEIC ACID ATOMS : 0
REMARK   3   HETEROGEN ATOMS    : 58
REMARK   3   SOLVENT ATOMS      : 247
REMARK   3
REMARK   3  MODEL REFINEMENT.
REMARK   3   OCCUPANCY SUM OF NON-HYDROGEN ATOMS      : 2447.50
REMARK   3   OCCUPANCY SUM OF HYDROGEN ATOMS          : 0.00
REMARK   3   NUMBER OF DISCRETELY DISORDERED RESIDUES : 0
REMARK   3   NUMBER OF LEAST-SQUARES PARAMETERS       : 9849
REMARK   3   NUMBER OF RESTRAINTS                     : 9291
REMARK   3
REMARK   3  RMS DEVIATIONS FROM RESTRAINT TARGET VALUES.
REMARK   3   BOND LENGTHS                         (A) : 0.006
REMARK   3   ANGLE DISTANCES                      (A) : 0.020
REMARK   3   SIMILAR DISTANCES (NO TARGET VALUES) (A) : 0.000
REMARK   3   DISTANCES FROM RESTRAINT PLANES      (A) : 0.024
REMARK   3   ZERO CHIRAL VOLUMES               (A**3) : 0.031
REMARK   3   NON-ZERO CHIRAL VOLUMES           (A**3) : 0.038
REMARK   3   ANTI-BUMPING DISTANCE RESTRAINTS     (A) : 0.007
REMARK   3   RIGID-BOND ADP COMPONENTS         (A**2) : 0.000
REMARK   3   SIMILAR ADP COMPONENTS            (A**2) : 0.077
REMARK   3   APPROXIMATELY ISOTROPIC ADPS      (A**2) : 0.000
REMARK   3
REMARK   3  BULK SOLVENT MODELING.
REMARK   3   METHOD USED: MOEWS & KRETSINGER, J.MOL.BIOL.91(1973)201-
REMARK   3                228
REMARK   3
REMARK   3  STEREOCHEMISTRY TARGET VALUES : ENGH AND HUBER SPECIAL
REMARK   3                                  CASES: 2-METHYL-2,4-
REMARK   3                                  PENTANEDIOL (MPD) IS
REMARK   3                                  RESTRAINED TO MATCH PDB
REMARK   3                                  CODE 3AL1; 2-(4-
REMARK   3                                  MORPHOLINO)-
REMARK   3                                  ETHANESULFONIC ACID (MES)
REMARK   3                                  IS RESTRAINED TO MATCH
REMARK   3                                  PDB CODE 3CHB; TREHALOSE
REMARK   3                                  IS RESTRAINED TO MATCH
REMARK   3                                  CAMBRIDGE STRUCTURAL DATA
REMARK   3                                  BASE CODE DEKYEX.
REMARK   3   SPECIAL CASE: NULL
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: ANISOTROPIC SCALING APPLIED BY
REMARK   3  THE METHOD OF PARKIN, MOEZZI & HOPE,
REMARK   3  J.APPL.CRYST.28(1995)53-56
REMARK   4
REMARK   4 1F0P COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 25-MAY-2000.
REMARK 100 THE RCSB ID CODE IS RCSB011101.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION
REMARK 200  DATE OF DATA COLLECTION        : 06-APR-2000
REMARK 200  TEMPERATURE           (KELVIN) : 100.0
REMARK 200  PH                             : 6.00
REMARK 200  NUMBER OF CRYSTALS USED        : 1
REMARK 200
REMARK 200  SYNCHROTRON              (Y/N) : Y
REMARK 200  RADIATION SOURCE               : NSLS
REMARK 200  BEAMLINE                       : X8C
REMARK 200  X-RAY GENERATOR MODEL          : NULL
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97950
REMARK 200  MONOCHROMATOR                  : NULL
REMARK 200  OPTICS                         : PARABOLIC COLLIMATING MIR
REMARK 200
REMARK 200  DETECTOR TYPE                  : CCD (QUANTUM 4R)
REMARK 200  DETECTOR MANUFACTURER          : ADSC
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK
REMARK 200
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 23441
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.900
REMARK 200  RESOLUTION RANGE LOW       (A) : 100.000
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000
REMARK 200
REMARK 200 OVERALL.
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.8
REMARK 200  DATA REDUNDANCY                : 7.600
REMARK 200  R MERGE                    (I) : 0.06800
REMARK 200  R SYM                      (I) : 0.06800
REMARK 200   FOR THE DATA SET  : 22.5000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.90
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.97
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0
REMARK 200  DATA REDUNDANCY IN SHELL       : 7.90
REMARK 200  R MERGE FOR SHELL          (I) : 0.36700
REMARK 200  R SYM FOR SHELL            (I) : 0.36700
REMARK 200   FOR SHELL         : 7.700
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL
REMARK 200 SOFTWARE USED: SHELXL-97
REMARK 200 STARTING MODEL: APO ANTIGEN 85B (PDB CODE 1F0N)
REMARK 200
REMARK 200 REMARK: APO AND TREHALOSE CRYSTALS ARE ISOMORPHOUS.
REMARK 200  TREHALOSE BINDING SITES WERE LOCATED BY FO-FO DIFFERENCE
REMARK 200  FOURIER.
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS   (%): 46.9
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.33
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: AMMONIUM SULFATE, MPD, MES,
REMARK 280  TREHALOSE
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 31 2 1
REMARK 290
REMARK 290      SYMOP   SYMMETRY
REMARK 290     NNNMMM   OPERATOR
REMARK 290       1555   X,Y,Z
REMARK 290       2555   -Y,X-Y,1/3+Z
REMARK 290       3555   -X+Y,-X,2/3+Z
REMARK 290       4555   Y,X,-Z
REMARK 290       5555   X-Y,-Y,2/3-Z
REMARK 290       6555   -X,-X+Y,1/3-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 -0.500000 -0.866025  0.000000        0.00000
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       30.84800
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       61.69600
REMARK 290   SMTRY1   4 -0.500000  0.866025  0.000000        0.00000
REMARK 290   SMTRY2   4  0.866025  0.500000  0.000000        0.00000
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000        0.00000
REMARK 290   SMTRY2   5  0.000000 -1.000000  0.000000        0.00000
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       61.69600
REMARK 290   SMTRY1   6 -0.500000 -0.866025  0.000000        0.00000
REMARK 290   SMTRY2   6 -0.866025  0.500000  0.000000        0.00000
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       30.84800
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT
REMARK 300 WHICH CONSISTS OF 1 CHAIN(S). SEE REMARK 350 FOR
REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S).
REMARK 350
REMARK 350 GENERATING THE BIOMOLECULE
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 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 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   551   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     PHE A     1
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
REMARK 500   O    HOH     503     O    HOH     557              2.07
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: ENGH AND HUBER, 1991
REMARK 500
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3
REMARK 500    ARG A   3   C   -  N   -  CA  ANGL. DEV. =-13.7 DEGREES
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1F0N   RELATED DB: PDB
REMARK 900 THE SAME ANTIGEN 85B, ISOMORPHOUS, WITHOUT TREHALOSE.
REMARK 900 RELATED ID: 1DQZ   RELATED DB: PDB
REMARK 900 ANTIGEN 85C
REMARK 900 RELATED ID: 1DQY   RELATED DB: PDB
REMARK 900 ANTIGEN 85C WITH DIETHYL PHOSPHATE INHIBITOR.
DBREF  1F0P A    1   285  SWS    P31952   A85B_MYCTU      41    325
SEQRES   1 A  285  PHE SER ARG PRO GLY LEU PRO VAL GLU TYR LEU GLN VAL
SEQRES   2 A  285  PRO SER PRO SER MET GLY ARG ASP ILE LYS VAL GLN PHE
SEQRES   3 A  285  GLN SER GLY GLY ASN ASN SER PRO ALA VAL TYR LEU LEU
SEQRES   4 A  285  ASP GLY LEU ARG ALA GLN ASP ASP TYR ASN GLY TRP ASP
SEQRES   5 A  285  ILE ASN THR PRO ALA PHE GLU TRP TYR TYR GLN SER GLY
SEQRES   6 A  285  LEU SER ILE VAL MET PRO VAL GLY GLY GLN SER SER PHE
SEQRES   7 A  285  TYR SER ASP TRP TYR SER PRO ALA CYS GLY LYS ALA GLY
SEQRES   8 A  285  CYS GLN THR TYR LYS TRP GLU THR PHE LEU THR SER GLU
SEQRES   9 A  285  LEU PRO GLN TRP LEU SER ALA ASN ARG ALA VAL LYS PRO
SEQRES  10 A  285  THR GLY SER ALA ALA ILE GLY LEU SER MET ALA GLY SER
SEQRES  11 A  285  SER ALA MET ILE LEU ALA ALA TYR HIS PRO GLN GLN PHE
SEQRES  12 A  285  ILE TYR ALA GLY SER LEU SER ALA LEU LEU ASP PRO SER
SEQRES  13 A  285  GLN GLY MET GLY PRO SER LEU ILE GLY LEU ALA MET GLY
SEQRES  14 A  285  ASP ALA GLY GLY TYR LYS ALA ALA ASP MET TRP GLY PRO
SEQRES  15 A  285  SER SER ASP PRO ALA TRP GLU ARG ASN ASP PRO THR GLN
SEQRES  16 A  285  GLN ILE PRO LYS LEU VAL ALA ASN ASN THR ARG LEU TRP
SEQRES  17 A  285  VAL TYR CYS GLY ASN GLY THR PRO ASN GLU LEU GLY GLY
SEQRES  18 A  285  ALA ASN ILE PRO ALA GLU PHE LEU GLU ASN PHE VAL ARG
SEQRES  19 A  285  SER SER ASN LEU LYS PHE GLN ASP ALA TYR ASN ALA ALA
SEQRES  20 A  285  GLY GLY HIS ASN ALA VAL PHE ASN PHE PRO PRO ASN GLY
SEQRES  21 A  285  THR HIS SER TRP GLU TYR TRP GLY ALA GLN LEU ASN ALA
SEQRES  22 A  285  MET LYS GLY ASP LEU GLN SER SER LEU GLY ALA GLY
HET    MES   1101      12
HET    TRE   1151      23
HET    TRE   1152      23
HET    MPD   1001       8
HET    MPD   1002       8
HET    MPD   1003       8
HETNAM     MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID
HETNAM     TRE TREHALOSE
HETNAM     MPD 2-METHYL-2,4-PENTANEDIOL
HETSYN     TRE ALPHA-D-GLUCOPYRANOSYL-ALPHA-D-GLUCOPYRANOSIDE
FORMUL   2  MES    C6 H13 N1 O4 S1
FORMUL   3  TRE    2(C12 H22 O11)
FORMUL   5  HOH   *223(H2 O1)
FORMUL   6  MPD    3(C6 H14 O2)
HELIX    1   1 ASN A   49  THR A   55  1                                   7
HELIX    2   2 PRO A   56  TYR A   62  1                                   7
HELIX    3   3 LYS A   96  SER A  103  1                                   8
HELIX    4   4 SER A  103  ALA A  114  1                                  12
HELIX    5   5 SER A  126  HIS A  139  1                                  14
HELIX    6   6 MET A  159  ALA A  171  1                                  13
HELIX    7   7 LYS A  175  GLY A  181  1                                   7
HELIX    8   8 PRO A  186  ASN A  191  1                                   6
HELIX    9   9 GLN A  196  ASN A  203  1                                   8
HELIX   10  10 ASN A  223  ALA A  247  1                                  25
HELIX   11  11 SER A  263  MET A  274  1                                  12
HELIX   12  12 MET A  274  GLY A  283  1                                  10
SHEET    1   A 8 GLU A   9  SER A  15  0
SHEET    2   A 8 ARG A  20  GLN A  27 -1  O  ARG A  20   N  SER A  15
SHEET    3   A 8 SER A  67  PRO A  71 -1  N  ILE A  68   O  GLN A  27
SHEET    4   A 8 ALA A  35  LEU A  39  1  O  VAL A  36   N  VAL A  69
SHEET    5   A 8 SER A 120  LEU A 125  1  O  ALA A 121   N  TYR A  37
SHEET    6   A 8 PHE A 143  LEU A 149  1  N  ILE A 144   O  SER A 120
SHEET    7   A 8 ARG A 206  TYR A 210  1  O  ARG A 206   N  ALA A 146
SHEET    8   A 8 ALA A 252  ASN A 255  1  N  VAL A 253   O  LEU A 207
SHEET    1   B 2 ALA A  86  GLY A  88  0
SHEET    2   B 2 GLY A  91  GLN A  93 -1  O  GLY A  91   N  GLY A  88
SSBOND   1 CYS A   87    CYS A   92
CRYST1   73.210   73.210   92.544  90.00  90.00 120.00 P 31 2 1      6
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      0.013659  0.007886  0.000000        0.00000
SCALE2      0.000000  0.015772  0.000000        0.00000
SCALE3      0.000000  0.000000  0.010806        0.00000
END