longtext: 4GEG-pdb

content
HEADER    LYASE                                   01-AUG-12   4GEG
TITLE     CRYSTAL STRUCTURE OF E.COLI MENH Y85F MUTANT
COMPND    MOL_ID: 1;
COMPND   2 MOLECULE: 2-SUCCINYL-6-HYDROXY-2,4-CYCLOHEXADIENE-1-CARBOXYLATE
COMPND   3 SYNTHASE;
COMPND   4 CHAIN: A, B, C;
COMPND   5 SYNONYM: SHCHC SYNTHASE;
COMPND   6 EC: 4.2.99.20;
COMPND   7 ENGINEERED: YES;
COMPND   8 MUTATION: YES
SOURCE    MOL_ID: 1;
SOURCE   2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;
SOURCE   3 ORGANISM_TAXID: 83333;
SOURCE   4 STRAIN: K12;
SOURCE   5 GENE: B2263, JW2258, MENH, MENH_Y85FMUTANT, YFBB;
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PETM
KEYWDS    MENAQUINONE BIOSYNTHESIS, ALPHA BETA HYDROLASE, 2-SUCCINYL-6-HYDROXY-
KEYWDS   2 2,4-CYCLOHEXADIENE-1-CARBOXYLATE SYNTHASE, MENH Y85F MUTANT, LYASE
EXPDTA    X-RAY DIFFRACTION
AUTHOR    J.M JOHNSTON,E.N.BAKER,Z.GUO,M.JIANG
REVDAT   2   15-MAY-13 4GEG    1       JRNL
REVDAT   1   08-MAY-13 4GEG    0
JRNL        AUTH   J.M.JOHNSTON,M.JIANG,Z.GUO,E.N.BAKER
JRNL        TITL   CRYSTAL STRUCTURES OF E. COLI NATIVE MENH AND TWO ACTIVE
JRNL        TITL 2 SITE MUTANTS.
JRNL        REF    PLOS ONE                      V.   8 61325 2013
JRNL        REFN                   ESSN 1932-6203
JRNL        PMID   23637813
JRNL        DOI    10.1371/JOURNAL.PONE.0061325
REMARK   2
REMARK   2 RESOLUTION.    2.49 ANGSTROMS.
REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : BUSTER 2.10.0
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,
REMARK   3               : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,
REMARK   3               : WOMACK,MATTHEWS,TEN EYCK,TRONRUD
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.49
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 33.71
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.8
REMARK   3   NUMBER OF REFLECTIONS             : 34093
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)  : 0.180
REMARK   3   R VALUE            (WORKING SET)  : 0.177
REMARK   3   FREE R VALUE                      : 0.249
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.050
REMARK   3   FREE R VALUE TEST SET COUNT       : 1723
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : NULL
REMARK   3
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.
REMARK   3   TOTAL NUMBER OF BINS USED               : 17
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 2.49
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.57
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.77
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2838
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2158
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2679
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2117
REMARK   3   BIN FREE R VALUE                        : 0.2860
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 5.60
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 159
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : NULL
REMARK   3
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK   3   PROTEIN ATOMS            : 5959
REMARK   3   NUCLEIC ACID ATOMS       : 0
REMARK   3   HETEROGEN ATOMS          : 88
REMARK   3   SOLVENT ATOMS            : 419
REMARK   3
REMARK   3  B VALUES.
REMARK   3   FROM WILSON PLOT           (A**2) : 34.72
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 20.85
REMARK   3   OVERALL ANISOTROPIC B VALUE.
REMARK   3    B11 (A**2) : -0.56280
REMARK   3    B22 (A**2) : -2.23740
REMARK   3    B33 (A**2) : 2.80010
REMARK   3    B12 (A**2) : 0.00000
REMARK   3    B13 (A**2) : -1.29530
REMARK   3    B23 (A**2) : 0.00000
REMARK   3
REMARK   3  ESTIMATED COORDINATE ERROR.
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : 0.27
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.43
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.27
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.39
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.27
REMARK   3
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601
REMARK   3
REMARK   3 CORRELATION COEFFICIENTS.
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.916
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.843
REMARK   3
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.
REMARK   3    BOND LENGTHS              : 6164   ; 2.000  ; HARMONIC
REMARK   3    BOND ANGLES               : 8370   ; 2.000  ; HARMONIC
REMARK   3    TORSION ANGLES            : 2764   ; 2.000  ; SINUSOIDAL
REMARK   3    TRIGONAL CARBON PLANES    : 149    ; 2.000  ; HARMONIC
REMARK   3    GENERAL PLANES            : 923    ; 5.000  ; HARMONIC
REMARK   3    ISOTROPIC THERMAL FACTORS : 6164   ; 20.000 ; HARMONIC
REMARK   3    BAD NON-BONDED CONTACTS   : NULL   ; NULL   ; NULL
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL
REMARK   3    CHIRAL IMPROPER TORSION   : 745    ; 5.000  ; SEMIHARMONIC
REMARK   3    SUM OF OCCUPANCIES        : NULL   ; NULL   ; NULL
REMARK   3    UTILITY DISTANCES         : NULL   ; NULL   ; NULL
REMARK   3    UTILITY ANGLES            : NULL   ; NULL   ; NULL
REMARK   3    UTILITY TORSION           : NULL   ; NULL   ; NULL
REMARK   3    IDEAL-DIST CONTACT TERM   : 7428   ; 4.000  ; SEMIHARMONIC
REMARK   3
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.
REMARK   3    BOND LENGTHS                       (A) : 0.010
REMARK   3    BOND ANGLES                  (DEGREES) : 1.07
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 2.92
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 3.08
REMARK   3
REMARK   3  TLS DETAILS
REMARK   3   NUMBER OF TLS GROUPS  : NULL
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: NULL
REMARK   4
REMARK   4 4GEG COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-AUG-12.
REMARK 100 THE RCSB ID CODE IS RCSB074080.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION
REMARK 200  DATE OF DATA COLLECTION        : 22-NOV-11
REMARK 200  TEMPERATURE           (KELVIN) : 110
REMARK 200  PH                             : 5.5
REMARK 200  NUMBER OF CRYSTALS USED        : 1
REMARK 200
REMARK 200  SYNCHROTRON              (Y/N) : Y
REMARK 200  RADIATION SOURCE               : AUSTRALIAN SYNCHROTRON
REMARK 200  BEAMLINE                       : MX1
REMARK 200  X-RAY GENERATOR MODEL          : NULL
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.953695
REMARK 200  MONOCHROMATOR                  : NULL
REMARK 200  OPTICS                         : NULL
REMARK 200
REMARK 200  DETECTOR TYPE                  : CCD
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 210R
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS
REMARK 200  DATA SCALING SOFTWARE          : SCALA
REMARK 200
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 34116
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.489
REMARK 200  RESOLUTION RANGE LOW       (A) : 124.587
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL
REMARK 200
REMARK 200 OVERALL.
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.7
REMARK 200  DATA REDUNDANCY                : 7.300
REMARK 200  R MERGE                    (I) : 0.32400
REMARK 200  R SYM                      (I) : 0.32400
REMARK 200   FOR THE DATA SET  : 5.8000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.49
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.62
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.0
REMARK 200  DATA REDUNDANCY IN SHELL       : 7.20
REMARK 200  R MERGE FOR SHELL          (I) : 0.95400
REMARK 200  R SYM FOR SHELL            (I) : 0.95400
REMARK 200   FOR SHELL         : 2.000
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: MOLREP
REMARK 200 STARTING MODEL: NULL
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS   (%): 54.86
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.72
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: SODIUM CITRATE, AMMONIUM SULFATE,
REMARK 280  LITHIUM SULFATE, PH 5.5, VAPOR DIFFUSION, HANGING DROP,
REMARK 280  TEMPERATURE 291K
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      125.24950
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       20.79450
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000      125.24950
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       20.79450
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, 3
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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 350
REMARK 350 BIOMOLECULE: 2
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 350
REMARK 350 BIOMOLECULE: 3
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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 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   -15
REMARK 465     HIS A   -14
REMARK 465     HIS A   -13
REMARK 465     HIS A   -12
REMARK 465     HIS A   -11
REMARK 465     HIS A   -10
REMARK 465     HIS A    -9
REMARK 465     SER A    -8
REMARK 465     SER A    -7
REMARK 465     GLY A    -6
REMARK 465     MET B   -15
REMARK 465     HIS B   -14
REMARK 465     HIS B   -13
REMARK 465     HIS B   -12
REMARK 465     HIS B   -11
REMARK 465     HIS B   -10
REMARK 465     HIS B    -9
REMARK 465     SER B    -8
REMARK 465     SER B    -7
REMARK 465     GLY B    -6
REMARK 465     LEU B    -5
REMARK 465     PHE B   252
REMARK 465     MET C   -15
REMARK 465     HIS C   -14
REMARK 465     HIS C   -13
REMARK 465     HIS C   -12
REMARK 465     HIS C   -11
REMARK 465     HIS C   -10
REMARK 465     HIS C    -9
REMARK 465     SER C    -8
REMARK 465     SER C    -7
REMARK 465     GLY C    -6
REMARK 470
REMARK 470 MISSING ATOM
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
REMARK 470 I=INSERTION CODE):
REMARK 470   M RES CSSEQI  ATOMS
REMARK 470     ARG A  -2    CG   CD   NE   CZ   NH1  NH2
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  24        0.04     82.69
REMARK 500    PHE A  37       54.05   -100.47
REMARK 500    SER A  86     -110.05     42.50
REMARK 500    SER B  24       -1.69     80.50
REMARK 500    SER B  86     -102.00     48.44
REMARK 500    ALA B 221       41.20    -83.09
REMARK 500    SER C  24       -8.76     93.29
REMARK 500    PHE C  37       53.30   -105.05
REMARK 500    SER C  86     -104.03     51.17
REMARK 500    THR C 137      -36.58   -136.00
REMARK 500    ASP C 223       73.90    -64.89
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 B 474        DISTANCE =  6.11 ANGSTROMS
REMARK 525    HOH B 475        DISTANCE =  5.77 ANGSTROMS
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 301
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 302
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 303
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 304
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC5
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL A 305
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC6
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO A 306
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC7
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B 301
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC8
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B 302
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC9
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B 303
REMARK 800
REMARK 800 SITE_IDENTIFIER: BC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B 304
REMARK 800
REMARK 800 SITE_IDENTIFIER: BC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL B 305
REMARK 800
REMARK 800 SITE_IDENTIFIER: BC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL B 306
REMARK 800
REMARK 800 SITE_IDENTIFIER: BC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL B 307
REMARK 800
REMARK 800 SITE_IDENTIFIER: BC5
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 C 301
REMARK 800
REMARK 800 SITE_IDENTIFIER: BC6
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 C 302
REMARK 800
REMARK 800 SITE_IDENTIFIER: BC7
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 C 303
REMARK 800
REMARK 800 SITE_IDENTIFIER: BC8
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 C 304
REMARK 800
REMARK 800 SITE_IDENTIFIER: BC9
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 C 305
REMARK 800
REMARK 800 SITE_IDENTIFIER: CC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL C 306
REMARK 800
REMARK 800 SITE_IDENTIFIER: CC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL C 307
REMARK 800
REMARK 800 SITE_IDENTIFIER: CC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL C 308
REMARK 800
REMARK 800 SITE_IDENTIFIER: CC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL C 309
REMARK 800
REMARK 800 SITE_IDENTIFIER: CC5
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL C 310
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 4GDM   RELATED DB: PDB
REMARK 900 NATIVE E. COLI MENH STRUCTURE
REMARK 900 RELATED ID: 4GEC   RELATED DB: PDB
REMARK 900 E. COLI MENH R124A MUTANT STRUCTURE
DBREF  4GEG A    1   252  UNP    P37355   MENH_ECOLI       1    252
DBREF  4GEG B    1   252  UNP    P37355   MENH_ECOLI       1    252
DBREF  4GEG C    1   252  UNP    P37355   MENH_ECOLI       1    252
SEQADV 4GEG MET A  -15  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG HIS A  -14  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG HIS A  -13  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG HIS A  -12  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG HIS A  -11  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG HIS A  -10  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG HIS A   -9  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG SER A   -8  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG SER A   -7  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG GLY A   -6  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG LEU A   -5  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG VAL A   -4  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG PRO A   -3  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG ARG A   -2  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG GLY A   -1  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG SER A    0  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG PHE A   85  UNP  P37355    TYR    85 ENGINEERED MUTATION
SEQADV 4GEG MET B  -15  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG HIS B  -14  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG HIS B  -13  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG HIS B  -12  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG HIS B  -11  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG HIS B  -10  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG HIS B   -9  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG SER B   -8  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG SER B   -7  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG GLY B   -6  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG LEU B   -5  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG VAL B   -4  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG PRO B   -3  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG ARG B   -2  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG GLY B   -1  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG SER B    0  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG PHE B   85  UNP  P37355    TYR    85 ENGINEERED MUTATION
SEQADV 4GEG MET C  -15  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG HIS C  -14  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG HIS C  -13  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG HIS C  -12  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG HIS C  -11  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG HIS C  -10  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG HIS C   -9  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG SER C   -8  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG SER C   -7  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG GLY C   -6  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG LEU C   -5  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG VAL C   -4  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG PRO C   -3  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG ARG C   -2  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG GLY C   -1  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG SER C    0  UNP  P37355              EXPRESSION TAG
SEQADV 4GEG PHE C   85  UNP  P37355    TYR    85 ENGINEERED MUTATION
SEQRES   1 A  268  MET HIS HIS HIS HIS HIS HIS SER SER GLY LEU VAL PRO
SEQRES   2 A  268  ARG GLY SER MET ILE LEU HIS ALA GLN ALA LYS HIS GLY
SEQRES   3 A  268  LYS PRO GLY LEU PRO TRP LEU VAL PHE LEU HIS GLY PHE
SEQRES   4 A  268  SER GLY ASP CYS HIS GLU TRP GLN GLU VAL GLY GLU ALA
SEQRES   5 A  268  PHE ALA ASP TYR SER ARG LEU TYR VAL ASP LEU PRO GLY
SEQRES   6 A  268  HIS GLY GLY SER ALA ALA ILE SER VAL ASP GLY PHE ASP
SEQRES   7 A  268  ASP VAL THR ASP LEU LEU ARG LYS THR LEU VAL SER TYR
SEQRES   8 A  268  ASN ILE LEU ASP PHE TRP LEU VAL GLY PHE SER LEU GLY
SEQRES   9 A  268  GLY ARG VAL ALA MET MET ALA ALA CYS GLN GLY LEU ALA
SEQRES  10 A  268  GLY LEU CYS GLY VAL ILE VAL GLU GLY GLY HIS PRO GLY
SEQRES  11 A  268  LEU GLN ASN ALA GLU GLN ARG ALA GLU ARG GLN ARG SER
SEQRES  12 A  268  ASP ARG GLN TRP VAL GLN ARG PHE LEU THR GLU PRO LEU
SEQRES  13 A  268  THR ALA VAL PHE ALA ASP TRP TYR GLN GLN PRO VAL PHE
SEQRES  14 A  268  ALA SER LEU ASN ASP ASP GLN ARG ARG GLU LEU VAL ALA
SEQRES  15 A  268  LEU ARG SER ASN ASN ASN GLY ALA THR LEU ALA ALA MET
SEQRES  16 A  268  LEU GLU ALA THR SER LEU ALA VAL GLN PRO ASP LEU ARG
SEQRES  17 A  268  ALA ASN LEU SER ALA ARG THR PHE ALA PHE TYR TYR LEU
SEQRES  18 A  268  CYS GLY GLU ARG ASP SER LYS PHE ARG ALA LEU ALA ALA
SEQRES  19 A  268  GLU LEU ALA ALA ASP CYS HIS VAL ILE PRO ARG ALA GLY
SEQRES  20 A  268  HIS ASN ALA HIS ARG GLU ASN PRO ALA GLY VAL ILE ALA
SEQRES  21 A  268  SER LEU ALA GLN ILE LEU ARG PHE
SEQRES   1 B  268  MET HIS HIS HIS HIS HIS HIS SER SER GLY LEU VAL PRO
SEQRES   2 B  268  ARG GLY SER MET ILE LEU HIS ALA GLN ALA LYS HIS GLY
SEQRES   3 B  268  LYS PRO GLY LEU PRO TRP LEU VAL PHE LEU HIS GLY PHE
SEQRES   4 B  268  SER GLY ASP CYS HIS GLU TRP GLN GLU VAL GLY GLU ALA
SEQRES   5 B  268  PHE ALA ASP TYR SER ARG LEU TYR VAL ASP LEU PRO GLY
SEQRES   6 B  268  HIS GLY GLY SER ALA ALA ILE SER VAL ASP GLY PHE ASP
SEQRES   7 B  268  ASP VAL THR ASP LEU LEU ARG LYS THR LEU VAL SER TYR
SEQRES   8 B  268  ASN ILE LEU ASP PHE TRP LEU VAL GLY PHE SER LEU GLY
SEQRES   9 B  268  GLY ARG VAL ALA MET MET ALA ALA CYS GLN GLY LEU ALA
SEQRES  10 B  268  GLY LEU CYS GLY VAL ILE VAL GLU GLY GLY HIS PRO GLY
SEQRES  11 B  268  LEU GLN ASN ALA GLU GLN ARG ALA GLU ARG GLN ARG SER
SEQRES  12 B  268  ASP ARG GLN TRP VAL GLN ARG PHE LEU THR GLU PRO LEU
SEQRES  13 B  268  THR ALA VAL PHE ALA ASP TRP TYR GLN GLN PRO VAL PHE
SEQRES  14 B  268  ALA SER LEU ASN ASP ASP GLN ARG ARG GLU LEU VAL ALA
SEQRES  15 B  268  LEU ARG SER ASN ASN ASN GLY ALA THR LEU ALA ALA MET
SEQRES  16 B  268  LEU GLU ALA THR SER LEU ALA VAL GLN PRO ASP LEU ARG
SEQRES  17 B  268  ALA ASN LEU SER ALA ARG THR PHE ALA PHE TYR TYR LEU
SEQRES  18 B  268  CYS GLY GLU ARG ASP SER LYS PHE ARG ALA LEU ALA ALA
SEQRES  19 B  268  GLU LEU ALA ALA ASP CYS HIS VAL ILE PRO ARG ALA GLY
SEQRES  20 B  268  HIS ASN ALA HIS ARG GLU ASN PRO ALA GLY VAL ILE ALA
SEQRES  21 B  268  SER LEU ALA GLN ILE LEU ARG PHE
SEQRES   1 C  268  MET HIS HIS HIS HIS HIS HIS SER SER GLY LEU VAL PRO
SEQRES   2 C  268  ARG GLY SER MET ILE LEU HIS ALA GLN ALA LYS HIS GLY
SEQRES   3 C  268  LYS PRO GLY LEU PRO TRP LEU VAL PHE LEU HIS GLY PHE
SEQRES   4 C  268  SER GLY ASP CYS HIS GLU TRP GLN GLU VAL GLY GLU ALA
SEQRES   5 C  268  PHE ALA ASP TYR SER ARG LEU TYR VAL ASP LEU PRO GLY
SEQRES   6 C  268  HIS GLY GLY SER ALA ALA ILE SER VAL ASP GLY PHE ASP
SEQRES   7 C  268  ASP VAL THR ASP LEU LEU ARG LYS THR LEU VAL SER TYR
SEQRES   8 C  268  ASN ILE LEU ASP PHE TRP LEU VAL GLY PHE SER LEU GLY
SEQRES   9 C  268  GLY ARG VAL ALA MET MET ALA ALA CYS GLN GLY LEU ALA
SEQRES  10 C  268  GLY LEU CYS GLY VAL ILE VAL GLU GLY GLY HIS PRO GLY
SEQRES  11 C  268  LEU GLN ASN ALA GLU GLN ARG ALA GLU ARG GLN ARG SER
SEQRES  12 C  268  ASP ARG GLN TRP VAL GLN ARG PHE LEU THR GLU PRO LEU
SEQRES  13 C  268  THR ALA VAL PHE ALA ASP TRP TYR GLN GLN PRO VAL PHE
SEQRES  14 C  268  ALA SER LEU ASN ASP ASP GLN ARG ARG GLU LEU VAL ALA
SEQRES  15 C  268  LEU ARG SER ASN ASN ASN GLY ALA THR LEU ALA ALA MET
SEQRES  16 C  268  LEU GLU ALA THR SER LEU ALA VAL GLN PRO ASP LEU ARG
SEQRES  17 C  268  ALA ASN LEU SER ALA ARG THR PHE ALA PHE TYR TYR LEU
SEQRES  18 C  268  CYS GLY GLU ARG ASP SER LYS PHE ARG ALA LEU ALA ALA
SEQRES  19 C  268  GLU LEU ALA ALA ASP CYS HIS VAL ILE PRO ARG ALA GLY
SEQRES  20 C  268  HIS ASN ALA HIS ARG GLU ASN PRO ALA GLY VAL ILE ALA
SEQRES  21 C  268  SER LEU ALA GLN ILE LEU ARG PHE
HET    SO4  A 301       5
HET    SO4  A 302       5
HET    SO4  A 303       5
HET    SO4  A 304       5
HET     CL  A 305       1
HET    EDO  A 306       4
HET    SO4  B 301       5
HET    SO4  B 302       5
HET    SO4  B 303       5
HET    SO4  B 304       5
HET     CL  B 305       1
HET    GOL  B 306       6
HET     CL  B 307       1
HET    SO4  C 301       5
HET    SO4  C 302       5
HET    SO4  C 303       5
HET    SO4  C 304       5
HET    SO4  C 305       5
HET     CL  C 306       1
HET     CL  C 307       1
HET    GOL  C 308       6
HET     CL  C 309       1
HET     CL  C 310       1
HETNAM     SO4 SULFATE ION
HETNAM      CL CHLORIDE ION
HETNAM     EDO 1,2-ETHANEDIOL
HETNAM     GOL GLYCEROL
HETSYN     EDO ETHYLENE GLYCOL
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL
FORMUL   4  SO4    13(O4 S 2-)
FORMUL   8   CL    7(CL 1-)
FORMUL   9  EDO    C2 H6 O2
FORMUL  15  GOL    2(C3 H8 O3)
FORMUL  27  HOH   *419(H2 O)
HELIX    1   1 TRP A   30  GLU A   35  1                                   6
HELIX    2   2 HIS A   50  ALA A   54  5                                   5
HELIX    3   3 GLY A   60  TYR A   75  1                                  16
HELIX    4   4 SER A   86  GLY A   99  1                                  14
HELIX    5   5 ASN A  117  GLU A  138  1                                  22
HELIX    6   6 PRO A  139  TYR A  148  1                                  10
HELIX    7   7 GLN A  149  ALA A  154  5                                   6
HELIX    8   8 ASN A  157  SER A  169  1                                  13
HELIX    9   9 ASN A  172  THR A  183  1                                  12
HELIX   10  10 LEU A  191  ALA A  197  1                                   7
HELIX   11  11 ASP A  210  GLU A  219  1                                  10
HELIX   12  12 ASN A  233  ASN A  238  1                                   6
HELIX   13  13 ASN A  238  ARG A  251  1                                  14
HELIX   14  14 TRP B   30  GLU B   35  1                                   6
HELIX   15  15 HIS B   50  ALA B   54  5                                   5
HELIX   16  16 GLY B   60  TYR B   75  1                                  16
HELIX   17  17 SER B   86  CYS B   97  1                                  12
HELIX   18  18 ASN B  117  LEU B  136  1                                  20
HELIX   19  19 PRO B  139  TYR B  148  1                                  10
HELIX   20  20 GLN B  149  ALA B  154  5                                   6
HELIX   21  21 ASN B  157  SER B  169  1                                  13
HELIX   22  22 ASN B  172  THR B  183  1                                  12
HELIX   23  23 SER B  184  GLN B  188  5                                   5
HELIX   24  24 LEU B  191  ALA B  197  1                                   7
HELIX   25  25 ASP B  210  ALA B  218  1                                   9
HELIX   26  26 ASN B  233  ASN B  238  1                                   6
HELIX   27  27 ASN B  238  ARG B  251  1                                  14
HELIX   28  28 TRP C   30  GLU C   35  1                                   6
HELIX   29  29 HIS C   50  ALA C   54  5                                   5
HELIX   30  30 GLY C   60  TYR C   75  1                                  16
HELIX   31  31 SER C   86  GLY C   99  1                                  14
HELIX   32  32 ASN C  117  LEU C  136  1                                  20
HELIX   33  33 PRO C  139  TYR C  148  1                                  10
HELIX   34  34 GLN C  149  ALA C  154  5                                   6
HELIX   35  35 ASN C  157  SER C  169  1                                  13
HELIX   36  36 ASN C  172  THR C  183  1                                  12
HELIX   37  37 LEU C  191  ALA C  197  1                                   7
HELIX   38  38 ASP C  210  LEU C  220  1                                  11
HELIX   39  39 ASN C  233  ASN C  238  1                                   6
HELIX   40  40 ASN C  238  ARG C  251  1                                  14
SHEET    1   A 7 ALA A   5  LYS A   8  0
SHEET    2   A 7 SER A  41  VAL A  45 -1  O  ARG A  42   N  LYS A   8
SHEET    3   A 7 TRP A  16  LEU A  20  1  N  PHE A  19   O  LEU A  43
SHEET    4   A 7 PHE A  80  PHE A  85  1  O  VAL A  83   N  VAL A  18
SHEET    5   A 7 LEU A 103  GLU A 109  1  O  ILE A 107   N  LEU A  82
SHEET    6   A 7 ALA A 201  GLY A 207  1  O  LEU A 205   N  VAL A 108
SHEET    7   A 7 CYS A 224  ILE A 227  1  O  ILE A 227   N  CYS A 206
SHEET    1   B 7 ALA B   5  LYS B   8  0
SHEET    2   B 7 SER B  41  VAL B  45 -1  O  ARG B  42   N  LYS B   8
SHEET    3   B 7 TRP B  16  LEU B  20  1  N  LEU B  17   O  LEU B  43
SHEET    4   B 7 PHE B  80  PHE B  85  1  O  TRP B  81   N  TRP B  16
SHEET    5   B 7 LEU B 103  GLU B 109  1  O  CYS B 104   N  PHE B  80
SHEET    6   B 7 PHE B 202  GLY B 207  1  O  TYR B 203   N  VAL B 108
SHEET    7   B 7 ASP B 223  ILE B 227  1  O  ILE B 227   N  CYS B 206
SHEET    1   C 7 ALA C   5  LYS C   8  0
SHEET    2   C 7 SER C  41  VAL C  45 -1  O  ARG C  42   N  LYS C   8
SHEET    3   C 7 TRP C  16  LEU C  20  1  N  LEU C  17   O  SER C  41
SHEET    4   C 7 PHE C  80  PHE C  85  1  O  TRP C  81   N  VAL C  18
SHEET    5   C 7 LEU C 103  GLU C 109  1  O  CYS C 104   N  PHE C  80
SHEET    6   C 7 ALA C 201  GLY C 207  1  O  LEU C 205   N  VAL C 108
SHEET    7   C 7 HIS C 225  ILE C 227  1  O  ILE C 227   N  CYS C 206
SITE     1 AC1  8 SER A  86  LEU A  87  ARG A  90  EDO A 306
SITE     2 AC1  8 HOH A 452  HOH A 503  HOH A 526  HOH A 540
SITE     1 AC2  5 GLY A  60  PHE A  61  ASP A  62  HOH A 401
SITE     2 AC2  5 HOH A 529
SITE     1 AC3  5 ARG A 198  ALA A 201  PHE A 202  TYR A 203
SITE     2 AC3  5 HOH A 511
SITE     1 AC4  4 ALA A   7  LYS A   8  HIS A   9  HOH A 493
SITE     1 AC5  3 TYR A 148  ARG A 168  ASN A 233
SITE     1 AC6  5 ARG A 124  VAL A 152  PHE A 213  SO4 A 301
SITE     2 AC6  5 HOH A 418
SITE     1 AC7  7 SER B  86  LEU B  87  ARG B  90  ARG B 124
SITE     2 AC7  7 HOH B 437  HOH B 441  HOH B 534
SITE     1 AC8  2 ARG B 209  ARG B 229
SITE     1 AC9  4 GLU B 163  LEU B 167  ARG B 236  HOH B 491
SITE     1 BC1  4 HOH A 493  ARG B 198  ALA B 201  PHE B 202
SITE     1 BC2  3 TYR B 148  ARG B 168  ASN B 233
SITE     1 BC3  5 HIS B   9  TYR B  75  PRO B 151  VAL B 152
SITE     2 BC3  5 LYS B 212
SITE     1 BC4  1 GLN B 160
SITE     1 BC5  8 SER C  86  ARG C  90  ARG C 124  HOH C 440
SITE     2 BC5  8 HOH C 443  HOH C 474  HOH C 478  HOH C 511
SITE     1 BC6  2 LYS C   8  HIS C   9
SITE     1 BC7  2 ALA C 101  GLY C 102
SITE     1 BC8  1 ARG C 236
SITE     1 BC9  4 SER C   0  MET C   1  ARG C 126  GLN C 130
SITE     1 CC1  3 GLY B 173  HOH B 429  GLY C 173
SITE     1 CC2  3 TYR C 148  ARG C 168  ASN C 233
SITE     1 CC3  6 ARG C  69  GLY C  99  LEU C 100  ALA C 101
SITE     2 CC3  6 HOH C 505  HOH C 512
SITE     1 CC4  3 HOH C 491  HOH C 499  HOH C 533
SITE     1 CC5  2 LEU C  78  ASP C  79
CRYST1  250.499   41.589   93.081  90.00  95.89  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      0.003992  0.000000  0.000412        0.00000
SCALE2      0.000000  0.024045  0.000000        0.00000
SCALE3      0.000000  0.000000  0.010800        0.00000
TER    1990      PHE A 252
TER    3966      ARG B 251
TER    5962      PHE C 252
MASTER      415    0   23   40   21    0   31    6 6466    3   81   63
END