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HEADER    HYDROLASE                               03-MAR-25   9QBN
TITLE     CRYSTAL STRUCTURE OF THE POLYESTER HYDROLASE LEIPZIG 7 (PHL7) MUT3
TITLE    2 VARIANT WITH GLYCOSYLATION BY EXPRESSION IN PICHIA PASTORIS
TITLE    3 (P_PHL7MUT3)
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 9QBN    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.    1.37 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) : 1.37
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 41.43
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340
REMARK   3   COMPLETENESS FOR RANGE        (%) : 84.3
REMARK   3   NUMBER OF REFLECTIONS             : 47787
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT.
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.135
REMARK   3   R VALUE            (WORKING SET) : 0.134
REMARK   3   FREE R VALUE                     : 0.168
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.040
REMARK   3   FREE R VALUE TEST SET COUNT      : 2135
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 41.4300 -  3.3800    0.96     4089   194  0.1263 0.1452
REMARK   3     2  3.3800 -  2.6800    0.98     3996   163  0.1085 0.1445
REMARK   3     3  2.6800 -  2.3400    0.97     3952   147  0.1030 0.1315
REMARK   3     4  2.3400 -  2.1300    0.98     3937   168  0.1034 0.1385
REMARK   3     5  2.1300 -  1.9800    0.99     3942   180  0.1104 0.1470
REMARK   3     6  1.9800 -  1.8600    0.94     3743   168  0.1260 0.1820
REMARK   3     7  1.8600 -  1.7700    0.97     3868   166  0.1457 0.2139
REMARK   3     8  1.7700 -  1.6900    0.97     3852   167  0.1625 0.2073
REMARK   3     9  1.6900 -  1.6200    0.97     3852   159  0.1688 0.1767
REMARK   3    10  1.6200 -  1.5700    0.96     3816   153  0.1797 0.2346
REMARK   3    11  1.5700 -  1.5200    0.90     3586   135  0.1977 0.2429
REMARK   3    12  1.5200 -  1.4800    0.69     2755    92  0.2209 0.2757
REMARK   3    13  1.4800 -  1.4400    0.54     2144   104  0.2539 0.3212
REMARK   3    14  1.4400 -  1.4000    0.44     1716    83  0.2718 0.3121
REMARK   3    15  1.4000 -  1.3700    0.37     1459    56  0.2933 0.3207
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)     : 0.134
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 17.622
REMARK   3
REMARK   3  B VALUES.
REMARK   3   FROM WILSON PLOT           (A**2) : 11.76
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 15.73
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      :  0.003           2176
REMARK   3   ANGLE     :  0.725           2982
REMARK   3   CHIRALITY :  0.067            332
REMARK   3   PLANARITY :  0.008            395
REMARK   3   DIHEDRAL  : 12.138            818
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 9QBN COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 03-MAR-25.
REMARK 100 THE DEPOSITION ID IS D_1292145288.
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 PILATUS 6M
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS
REMARK 200  DATA SCALING SOFTWARE          : STARANISO
REMARK 200
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 47787
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.370
REMARK 200  RESOLUTION RANGE LOW       (A) : 101.030
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL
REMARK 200
REMARK 200 OVERALL.
REMARK 200  COMPLETENESS FOR RANGE     (%) : 89.8
REMARK 200  DATA REDUNDANCY                : 8.000
REMARK 200  R MERGE                    (I) : NULL
REMARK 200  R SYM                      (I) : NULL
REMARK 200   FOR THE DATA SET  : 7.7000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.37
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.49
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL
REMARK 200  R MERGE FOR SHELL          (I) : NULL
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   (%): 51.72
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.55
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2 M LITHIUM SULFATE, 0.1 M TRIS-HCL
REMARK 280  (PH 8.5), 30% W/V PEG 4000, VAPOR DIFFUSION, HANGING DROP,
REMARK 280  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       22.71100
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       50.51250
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       31.99850
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       50.51250
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       22.71100
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       31.99850
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, B
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     MET A     1
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    SER A 131     -126.52     59.38
REMARK 500    HIS A 185      -95.06   -117.96
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 844        DISTANCE =  6.87 ANGSTROMS
DBREF1 9QBN A    1   259  UNP                  A0AA82WPD4_9ZZZZ
DBREF2 9QBN A     A0AA82WPD4                          1         259
SEQADV 9QBN SER A  131  UNP  A0AA82WPD ALA   131 ENGINEERED MUTATION
SEQADV 9QBN GLU A  175  UNP  A0AA82WPD GLN   175 ENGINEERED MUTATION
SEQADV 9QBN THR A  210  UNP  A0AA82WPD LEU   210 ENGINEERED MUTATION
SEQADV 9QBN LYS A  233  UNP  A0AA82WPD ASP   233 ENGINEERED MUTATION
SEQADV 9QBN HIS A  260  UNP  A0AA82WPD           EXPRESSION TAG
SEQADV 9QBN HIS A  261  UNP  A0AA82WPD           EXPRESSION TAG
SEQADV 9QBN HIS A  262  UNP  A0AA82WPD           EXPRESSION TAG
SEQADV 9QBN HIS A  263  UNP  A0AA82WPD           EXPRESSION TAG
SEQADV 9QBN HIS A  264  UNP  A0AA82WPD           EXPRESSION TAG
SEQADV 9QBN HIS A  265  UNP  A0AA82WPD           EXPRESSION TAG
SEQRES   1 A  265  MET ALA ASN PRO TYR GLU ARG GLY PRO ASP PRO THR GLU
SEQRES   2 A  265  SER SER ILE GLU ALA VAL ARG GLY PRO PHE ALA VAL ALA
SEQRES   3 A  265  GLN THR THR VAL SER ARG LEU GLN ALA ASP GLY PHE GLY
SEQRES   4 A  265  GLY GLY THR ILE TYR TYR PRO THR ASP THR SER GLN GLY
SEQRES   5 A  265  THR PHE GLY ALA VAL ALA ILE SER PRO GLY PHE THR ALA
SEQRES   6 A  265  GLY GLN GLU SER ILE ALA TRP LEU GLY PRO ARG ILE ALA
SEQRES   7 A  265  SER GLN GLY PHE VAL VAL ILE THR ILE ASP THR ILE THR
SEQRES   8 A  265  ARG LEU ASP GLN PRO ASP SER ARG GLY ARG GLN LEU GLN
SEQRES   9 A  265  ALA ALA LEU ASP HIS LEU ARG THR ASN SER VAL VAL ARG
SEQRES  10 A  265  ASN ARG ILE ASP PRO ASN ARG MET ALA VAL MET GLY HIS
SEQRES  11 A  265  SER MET GLY GLY GLY GLY ALA LEU SER ALA ALA ALA ASN
SEQRES  12 A  265  ASN THR SER LEU GLU ALA ALA ILE PRO LEU GLN GLY TRP
SEQRES  13 A  265  HIS THR ARG LYS ASN TRP SER SER VAL ARG THR PRO THR
SEQRES  14 A  265  LEU VAL VAL GLY ALA GLU LEU ASP THR ILE ALA PRO VAL
SEQRES  15 A  265  SER SER HIS SER GLU ALA PHE TYR ASN SER LEU PRO SER
SEQRES  16 A  265  ASP LEU ASP LYS ALA TYR MET GLU LEU ARG GLY ALA SER
SEQRES  17 A  265  HIS THR VAL SER ASN THR PRO ASP THR THR THR ALA LYS
SEQRES  18 A  265  TYR SER ILE ALA TRP LEU LYS ARG PHE VAL ASP LYS ASP
SEQRES  19 A  265  LEU ARG TYR GLU GLN PHE LEU CYS PRO ALA PRO ASP ASP
SEQRES  20 A  265  PHE ALA ILE SER GLU TYR ARG SER THR CYS PRO PHE HIS
SEQRES  21 A  265  HIS HIS HIS HIS HIS
HET    NAG  B   1      26
HET    NAG  B   2      27
HET    SO4  A 301       5
HET    SO4  A 302       5
HETNAM     NAG 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE
HETNAM     SO4 SULFATE ION
HETSYN     NAG N-ACETYL-BETA-D-GLUCOSAMINE; 2-ACETAMIDO-2-DEOXY-BETA-
HETSYN   2 NAG  D-GLUCOSE; 2-ACETAMIDO-2-DEOXY-D-GLUCOSE; 2-ACETAMIDO-
HETSYN   3 NAG  2-DEOXY-GLUCOSE; N-ACETYL-D-GLUCOSAMINE
FORMUL   2  NAG    2(C8 H15 N O6)
FORMUL   3  SO4    2(O4 S 2-)
FORMUL   5  HOH   *445(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  ASN A  143  1                                  13
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  ARG A  236  5                                   3
HELIX   10 AB1 TYR A  237  CYS A  242  1                                   6
SHEET    1 AA1 6 VAL A  25  VAL A  30  0
SHEET    2 AA1 6 GLY A  41  PRO A  46 -1  O  GLY A  41   N  VAL A  30
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  MET A 128   N  ALA A  58
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  ARG A 254   N  TYR A 201
SSBOND   1 CYS A  242    CYS A  257                          1555   1555  2.03
LINK         ND2AASN A 143                 C1 ANAG B   1     1555   1555  1.44
LINK         O4 ANAG B   1                 C1 ANAG B   2     1555   1555  1.43
CISPEP   1 CYS A  242    PRO A  243          0        -1.81
CISPEP   2 CYS A  257    PRO A  258          0        -5.58
CRYST1   45.422   63.997  101.025  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      0.022016  0.000000  0.000000        0.00000
SCALE2      0.000000  0.015626  0.000000        0.00000
SCALE3      0.000000  0.000000  0.009899        0.00000
TER    4073      HIS A 265
MASTER      242    0    4   10    9    0    0    6 2504    1   66   21
END