longtext: 9QDE-pdb

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HEADER    HYDROLASE                               06-MAR-25   9QDE
TITLE     CRYSTAL STRUCTURE OF THE NON-GLYCOSYLATED POLYESTER HYDROLASE LEIPZIG
TITLE    2 7 (PHL7) MUT3 VARIANT EXPRESSED IN PICHIA PASTORIS (P_PHL7MUT3_NG)
COMPND    MOL_ID: 1;
COMPND   2 MOLECULE: POLYESTER HYDROLASE LEIPZIG 7 (PHL-7), CATALYSIS-DEFICIENT
COMPND   3 S131A MUTANT;
COMPND   4 CHAIN: A;
COMPND   5 ENGINEERED: YES
SOURCE    MOL_ID: 1;
SOURCE   2 ORGANISM_SCIENTIFIC: COMPOST METAGENOME;
SOURCE   3 ORGANISM_TAXID: 702656;
SOURCE   4 EXPRESSION_SYSTEM: PICHIA;
SOURCE   5 EXPRESSION_SYSTEM_TAXID: 4919
KEYWDS    E. COLI, LCC, K. PHAFFII, PETASE, P. PASTORIS, HYDROLASE
EXPDTA    X-RAY DIFFRACTION
AUTHOR    A.USEINI,N.STRATER,G.STRIEDNER,C.SONNENDECKER
REVDAT   1   10-SEP-25 9QDE    0
JRNL        AUTH   L.FOHLER,F.FASCHINGEDER,L.LEIBETSEDER,Z.ZHAO,A.USEINI,
JRNL        AUTH 2 N.STRATER,C.SONNENDECKER,T.A.EWING,A.P.H.A.MOERS,
JRNL        AUTH 3 M.W.T.WERTEN,D.M.VAN VLIET,M.K.JULSING,W.ZIMMERMANN,
JRNL        AUTH 4 G.STRIEDNER
JRNL        TITL   TRADE-OFFS BETWEEN STABILITY AND ACTIVITY OF GLYCOSYLATED
JRNL        TITL 2 AND NON-GLYCOSYLATED POLYESTER HYDROLASES PHL7 AND PHL7MUT3
JRNL        REF    ACS ES T ENG                               2025
JRNL        DOI    10.1021/ACSESTENGG.5C00272
REMARK   2
REMARK   2 RESOLUTION.    1.02 ANGSTROMS.
REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : PHENIX 1.21.2_5419
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART
REMARK   3
REMARK   3    REFINEMENT TARGET : GEOSTD + MONOMER LIBRARY + CDL V1.2
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.02
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 27.92
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340
REMARK   3   COMPLETENESS FOR RANGE        (%) : 76.4
REMARK   3   NUMBER OF REFLECTIONS             : 90258
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT.
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.124
REMARK   3   R VALUE            (WORKING SET) : 0.124
REMARK   3   FREE R VALUE                     : 0.150
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 1.970
REMARK   3   FREE R VALUE TEST SET COUNT      : 1776
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE
REMARK   3     1 27.9200 -  2.4100    0.99     9291   188  0.1257 0.1575
REMARK   3     2  2.4100 -  1.9100    1.00     9031   185  0.1124 0.1137
REMARK   3     3  1.9100 -  1.6700    1.00     8975   165  0.1009 0.1225
REMARK   3     4  1.6700 -  1.5200    1.00     8921   170  0.0967 0.1250
REMARK   3     5  1.5200 -  1.4100    1.00     8867   176  0.1067 0.1389
REMARK   3     6  1.4100 -  1.3300    0.99     8823   184  0.1228 0.1927
REMARK   3     7  1.3300 -  1.2600    0.98     8697   178  0.1400 0.1876
REMARK   3     8  1.2600 -  1.2000    0.94     8295   166  0.1649 0.1791
REMARK   3     9  1.2000 -  1.1600    0.85     7560   158  0.1837 0.2356
REMARK   3    10  1.1600 -  1.1200    0.62     5448   111  0.2074 0.2086
REMARK   3    11  1.1200 -  1.0800    0.33     2916    65  0.2360 0.2338
REMARK   3    12  1.0800 -  1.0500    0.16     1367    26  0.2682 0.2374
REMARK   3    13  1.0500 -  1.0200    0.03      291     4  0.2873 0.4236
REMARK   3
REMARK   3  BULK SOLVENT MODELLING.
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL
REMARK   3   SOLVENT RADIUS     : 1.10
REMARK   3   SHRINKAGE RADIUS   : 0.90
REMARK   3   K_SOL              : NULL
REMARK   3   B_SOL              : NULL
REMARK   3
REMARK   3  ERROR ESTIMATES.
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.077
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 17.052
REMARK   3
REMARK   3  B VALUES.
REMARK   3   FROM WILSON PLOT           (A**2) : 11.75
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 17.99
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  TWINNING INFORMATION.
REMARK   3   FRACTION: NULL
REMARK   3   OPERATOR: NULL
REMARK   3
REMARK   3  DEVIATIONS FROM IDEAL VALUES.
REMARK   3                 RMSD          COUNT
REMARK   3   BOND      :  0.011           2168
REMARK   3   ANGLE     :  1.125           2976
REMARK   3   CHIRALITY :  0.086            325
REMARK   3   PLANARITY :  0.015            402
REMARK   3   DIHEDRAL  : 13.570            800
REMARK   3
REMARK   3  TLS DETAILS
REMARK   3   NUMBER OF TLS GROUPS  : NULL
REMARK   3
REMARK   3  NCS DETAILS
REMARK   3   NUMBER OF NCS GROUPS : NULL
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: NULL
REMARK   4
REMARK   4 9QDE COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 06-MAR-25.
REMARK 100 THE DEPOSITION ID IS D_1292145496.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION
REMARK 200  DATE OF DATA COLLECTION        : 13-SEP-24
REMARK 200  TEMPERATURE           (KELVIN) : 100
REMARK 200  PH                             : NULL
REMARK 200  NUMBER OF CRYSTALS USED        : 1
REMARK 200
REMARK 200  SYNCHROTRON              (Y/N) : Y
REMARK 200  RADIATION SOURCE               : PETRA III, EMBL C/O DESY
REMARK 200  BEAMLINE                       : P13 (MX1)
REMARK 200  X-RAY GENERATOR MODEL          : NULL
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9762
REMARK 200  MONOCHROMATOR                  : NULL
REMARK 200  OPTICS                         : NULL
REMARK 200
REMARK 200  DETECTOR TYPE                  : PIXEL
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS EIGER X 16M
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS
REMARK 200  DATA SCALING SOFTWARE          : STARANISO
REMARK 200
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 90273
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.020
REMARK 200  RESOLUTION RANGE LOW       (A) : 48.690
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL
REMARK 200
REMARK 200 OVERALL.
REMARK 200  COMPLETENESS FOR RANGE     (%) : 93.7
REMARK 200  DATA REDUNDANCY                : 7.900
REMARK 200  R MERGE                    (I) : 0.05500
REMARK 200  R SYM                      (I) : NULL
REMARK 200   FOR THE DATA SET  : 18.4000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.02
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.12
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL
REMARK 200  R MERGE FOR SHELL          (I) : 1.14700
REMARK 200  R SYM FOR SHELL            (I) : NULL
REMARK 200   FOR SHELL         : NULL
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: PHASER
REMARK 200 STARTING MODEL: NULL
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS   (%): 39.63
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.04
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M BICINE (PH 9.0), 5% W/V PEG
REMARK 280  6000, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 292.15K
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   -X+1/2,-Y,Z+1/2
REMARK 290       3555   -X,Y+1/2,-Z+1/2
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       23.02600
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       43.07550
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       29.50700
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       43.07550
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       23.02600
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       29.50700
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: MONOMERIC
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 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     HIS A   263
REMARK 465     HIS A   264
REMARK 465     HIS A   265
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    THR A  64       -2.07     76.27
REMARK 500    SER A 131     -131.09     63.67
REMARK 500    HIS A 185      -95.56   -117.14
REMARK 500    PRO A 243     -176.47    -68.95
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500  M RES CSSEQI        RMS     TYPE
REMARK 500    ARG A  99         0.10    SIDE CHAIN
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 843        DISTANCE =  5.87 ANGSTROMS
DBREF1 9QDE A    2   259  UNP                  A0AA82WPD4_9ZZZZ
DBREF2 9QDE A     A0AA82WPD4                          2         259
SEQADV 9QDE SER A  131  UNP  A0AA82WPD ALA   131 ENGINEERED MUTATION
SEQADV 9QDE GLN A  143  UNP  A0AA82WPD ASN   143 ENGINEERED MUTATION
SEQADV 9QDE GLN A  144  UNP  A0AA82WPD ASN   144 ENGINEERED MUTATION
SEQADV 9QDE GLN A  161  UNP  A0AA82WPD ASN   161 ENGINEERED MUTATION
SEQADV 9QDE GLU A  175  UNP  A0AA82WPD GLN   175 ENGINEERED MUTATION
SEQADV 9QDE THR A  210  UNP  A0AA82WPD LEU   210 ENGINEERED MUTATION
SEQADV 9QDE LYS A  233  UNP  A0AA82WPD ASP   233 ENGINEERED MUTATION
SEQADV 9QDE HIS A  260  UNP  A0AA82WPD           EXPRESSION TAG
SEQADV 9QDE HIS A  261  UNP  A0AA82WPD           EXPRESSION TAG
SEQADV 9QDE HIS A  262  UNP  A0AA82WPD           EXPRESSION TAG
SEQADV 9QDE HIS A  263  UNP  A0AA82WPD           EXPRESSION TAG
SEQADV 9QDE HIS A  264  UNP  A0AA82WPD           EXPRESSION TAG
SEQADV 9QDE HIS A  265  UNP  A0AA82WPD           EXPRESSION TAG
SEQRES   1 A  264  ALA ASN PRO TYR GLU ARG GLY PRO ASP PRO THR GLU SER
SEQRES   2 A  264  SER ILE GLU ALA VAL ARG GLY PRO PHE ALA VAL ALA GLN
SEQRES   3 A  264  THR THR VAL SER ARG LEU GLN ALA ASP GLY PHE GLY GLY
SEQRES   4 A  264  GLY THR ILE TYR TYR PRO THR ASP THR SER GLN GLY THR
SEQRES   5 A  264  PHE GLY ALA VAL ALA ILE SER PRO GLY PHE THR ALA GLY
SEQRES   6 A  264  GLN GLU SER ILE ALA TRP LEU GLY PRO ARG ILE ALA SER
SEQRES   7 A  264  GLN GLY PHE VAL VAL ILE THR ILE ASP THR ILE THR ARG
SEQRES   8 A  264  LEU ASP GLN PRO ASP SER ARG GLY ARG GLN LEU GLN ALA
SEQRES   9 A  264  ALA LEU ASP HIS LEU ARG THR ASN SER VAL VAL ARG ASN
SEQRES  10 A  264  ARG ILE ASP PRO ASN ARG MET ALA VAL MET GLY HIS SER
SEQRES  11 A  264  MET GLY GLY GLY GLY ALA LEU SER ALA ALA ALA GLN GLN
SEQRES  12 A  264  THR SER LEU GLU ALA ALA ILE PRO LEU GLN GLY TRP HIS
SEQRES  13 A  264  THR ARG LYS GLN TRP SER SER VAL ARG THR PRO THR LEU
SEQRES  14 A  264  VAL VAL GLY ALA GLU LEU ASP THR ILE ALA PRO VAL SER
SEQRES  15 A  264  SER HIS SER GLU ALA PHE TYR ASN SER LEU PRO SER ASP
SEQRES  16 A  264  LEU ASP LYS ALA TYR MET GLU LEU ARG GLY ALA SER HIS
SEQRES  17 A  264  THR VAL SER ASN THR PRO ASP THR THR THR ALA LYS TYR
SEQRES  18 A  264  SER ILE ALA TRP LEU LYS ARG PHE VAL ASP LYS ASP LEU
SEQRES  19 A  264  ARG TYR GLU GLN PHE LEU CYS PRO ALA PRO ASP ASP PHE
SEQRES  20 A  264  ALA ILE SER GLU TYR ARG SER THR CYS PRO PHE HIS HIS
SEQRES  21 A  264  HIS HIS HIS HIS
HET     CL  A 301       1
HETNAM      CL CHLORIDE ION
FORMUL   2   CL    CL 1-
FORMUL   3  HOH   *443(H2 O)
HELIX    1 AA1 THR A   12  ALA A   18  1                                   7
HELIX    2 AA2 GLY A   66  ALA A   71  5                                   6
HELIX    3 AA3 TRP A   72  SER A   79  1                                   8
HELIX    4 AA4 GLN A   95  ARG A  111  1                                  17
HELIX    5 AA5 SER A  131  GLN A  144  1                                  14
HELIX    6 AA6 HIS A  185  LEU A  193  1                                   9
HELIX    7 AA7 SER A  208  THR A  214  5                                   7
HELIX    8 AA8 ASP A  216  ASP A  232  1                                  17
HELIX    9 AA9 ASP A  234  LEU A  241  5                                   8
SHEET    1 AA1 6 VAL A  25  VAL A  30  0
SHEET    2 AA1 6 GLY A  41  PRO A  46 -1  O  ILE A  43   N  THR A  28
SHEET    3 AA1 6 VAL A  83  ILE A  87 -1  O  VAL A  84   N  TYR A  44
SHEET    4 AA1 6 PHE A  54  SER A  60  1  N  VAL A  57   O  ILE A  85
SHEET    5 AA1 6 ILE A 120  HIS A 130  1  O  ASP A 121   N  PHE A  54
SHEET    6 AA1 6 ALA A 149  LEU A 153  1  O  LEU A 153   N  GLY A 129
SHEET    1 AA2 3 THR A 169  ALA A 174  0
SHEET    2 AA2 3 LYS A 199  LEU A 204  1  O  ALA A 200   N  VAL A 171
SHEET    3 AA2 3 ILE A 250  SER A 255 -1  O  GLU A 252   N  GLU A 203
SSBOND   1 CYS A  242    CYS A  257                          1555   1555  2.03
CISPEP   1 CYS A  242    PRO A  243          0        -5.91
CISPEP   2 CYS A  257    PRO A  258          0        -2.41
CRYST1   46.052   59.014   86.151  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      0.021715  0.000000  0.000000        0.00000
SCALE2      0.000000  0.016945  0.000000        0.00000
SCALE3      0.000000  0.000000  0.011608        0.00000
TER    4140      HIS A 262
MASTER      259    0    1    9    9    0    0    6 2438    1    2   21
END