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HEADER HYDROLASE 21-APR-21 7EOA
TITLE HR-PETASE FROM BACTERIUM HR29
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: POLY(ETHYLENE TEREPHTHALATE) HYDROLASE;
COMPND 3 CHAIN: A;
COMPND 4 EC: 3.1.1.101;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: BACTERIUM HR29;
SOURCE 3 ORGANISM_TAXID: 2035424;
SOURCE 4 GENE: HRBIN29_00073;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS PETASE, HYDROLASE
EXPDTA X-RAY DIFFRACTION
AUTHOR J.WANG,Y.H.WANG
REVDAT 1 27-APR-22 7EOA 0
JRNL AUTH Y.H.WANG,J.WANG,D.M.LAN
JRNL TITL CRYSTAL STRUCTURE OF BOMGL, A MONOACYLGLYCEROL LIPASE FROM
JRNL TITL 2 MARINE BACILLUS
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. 1.24 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : PHENIX 1.18.2_3874
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) : 1.24
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 20.52
REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.340
REMARK 3 COMPLETENESS FOR RANGE (%) : 99.3
REMARK 3 NUMBER OF REFLECTIONS : 78769
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 R VALUE (WORKING + TEST SET) : 0.169
REMARK 3 R VALUE (WORKING SET) : 0.168
REMARK 3 FREE R VALUE : 0.187
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.980
REMARK 3 FREE R VALUE TEST SET COUNT : 3923
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 20.5200 - 3.7600 0.99 2973 157 0.1529 0.2012
REMARK 3 2 3.7600 - 2.9900 1.00 2840 144 0.1564 0.1568
REMARK 3 3 2.9900 - 2.6100 1.00 2759 155 0.1749 0.1933
REMARK 3 4 2.6100 - 2.3700 1.00 2749 139 0.1719 0.1657
REMARK 3 5 2.3700 - 2.2000 1.00 2713 143 0.1663 0.1985
REMARK 3 6 2.2000 - 2.0700 1.00 2721 162 0.1661 0.1887
REMARK 3 7 2.0700 - 1.9700 1.00 2694 146 0.1645 0.1654
REMARK 3 8 1.9700 - 1.8800 1.00 2697 131 0.1697 0.1747
REMARK 3 9 1.8800 - 1.8100 1.00 2674 151 0.1634 0.1823
REMARK 3 10 1.8100 - 1.7500 1.00 2686 151 0.1717 0.1898
REMARK 3 11 1.7500 - 1.6900 1.00 2672 126 0.1674 0.1870
REMARK 3 12 1.6900 - 1.6400 1.00 2704 120 0.1702 0.1972
REMARK 3 13 1.6400 - 1.6000 1.00 2701 130 0.1706 0.1899
REMARK 3 14 1.6000 - 1.5600 1.00 2658 147 0.1630 0.1824
REMARK 3 15 1.5600 - 1.5300 1.00 2661 155 0.1673 0.1774
REMARK 3 16 1.5300 - 1.4900 1.00 2654 139 0.1662 0.1799
REMARK 3 17 1.4900 - 1.4600 1.00 2651 140 0.1695 0.2157
REMARK 3 18 1.4600 - 1.4400 1.00 2672 145 0.1721 0.1796
REMARK 3 19 1.4400 - 1.4100 1.00 2629 148 0.1689 0.1998
REMARK 3 20 1.4100 - 1.3900 1.00 2632 138 0.1668 0.2184
REMARK 3 21 1.3900 - 1.3600 1.00 2652 153 0.1779 0.1815
REMARK 3 22 1.3600 - 1.3400 1.00 2645 130 0.1866 0.2031
REMARK 3 23 1.3400 - 1.3200 1.00 2636 132 0.1874 0.1991
REMARK 3 24 1.3200 - 1.3100 0.99 2599 160 0.1950 0.2398
REMARK 3 25 1.3100 - 1.2900 0.97 2571 125 0.2750 0.2936
REMARK 3 26 1.2900 - 1.2700 0.98 2617 125 0.2235 0.2519
REMARK 3 27 1.2700 - 1.2600 0.96 2542 122 0.2523 0.2382
REMARK 3 28 1.2600 - 1.2400 0.92 2444 109 0.2664 0.2607
REMARK 3
REMARK 3 BULK SOLVENT MODELLING.
REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL
REMARK 3 SOLVENT RADIUS : 1.11
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) : 0.098
REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 18.603
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : 15.23
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 19.53
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 : 0.005 2028
REMARK 3 ANGLE : 0.897 2775
REMARK 3 CHIRALITY : 0.078 315
REMARK 3 PLANARITY : 0.008 363
REMARK 3 DIHEDRAL : 6.305 284
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 7EOA COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 22-APR-21.
REMARK 100 THE DEPOSITION ID IS D_1300021693.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 04-NOV-20
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 : SSRF
REMARK 200 BEAMLINE : BL17U
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 0.9791
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 : AIMLESS
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 78799
REMARK 200 RESOLUTION RANGE HIGH (A) : 1.240
REMARK 200 RESOLUTION RANGE LOW (A) : 27.840
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 99.3
REMARK 200 DATA REDUNDANCY : 19.30
REMARK 200 R MERGE (I) : 0.04700
REMARK 200 R SYM (I) : NULL
REMARK 200 FOR THE DATA SET : 30.8000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.24
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.27
REMARK 200 COMPLETENESS FOR SHELL (%) : NULL
REMARK 200 DATA REDUNDANCY IN SHELL : NULL
REMARK 200 R MERGE FOR SHELL (I) : 0.42800
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: PHENIX
REMARK 200 STARTING MODEL: 4EB0
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 49.35
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.43
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1M TRIS-HCL PH 8.4, ETHANOL 19.5%
REMARK 280 (V/V), VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 289K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 41 21 2
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X,-Y,Z+1/2
REMARK 290 3555 -Y+1/2,X+1/2,Z+1/4
REMARK 290 4555 Y+1/2,-X+1/2,Z+3/4
REMARK 290 5555 -X+1/2,Y+1/2,-Z+1/4
REMARK 290 6555 X+1/2,-Y+1/2,-Z+3/4
REMARK 290 7555 Y,X,-Z
REMARK 290 8555 -Y,-X,-Z+1/2
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 98.51500
REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 26.24500
REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 26.24500
REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 49.25750
REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 26.24500
REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 26.24500
REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 147.77250
REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 26.24500
REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 26.24500
REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 49.25750
REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 26.24500
REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 26.24500
REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 147.77250
REMARK 290 SMTRY1 7 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY2 7 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 8 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY2 8 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 98.51500
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 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 DISTANCE
REMARK 500 NH1 ARG A 108 O HOH A 401 1.94
REMARK 500 NH1 ARG A 72 O HOH A 402 2.01
REMARK 500 O HOH A 785 O HOH A 786 2.01
REMARK 500 O HOH A 653 O HOH A 755 2.08
REMARK 500 O HOH A 666 O HOH A 747 2.08
REMARK 500 O HOH A 416 O HOH A 717 2.13
REMARK 500 O HOH A 634 O HOH A 646 2.13
REMARK 500 O HOH A 709 O HOH A 775 2.14
REMARK 500 OD2 ASP A 94 O HOH A 403 2.15
REMARK 500 O HOH A 730 O HOH A 774 2.18
REMARK 500 O HOH A 573 O HOH A 656 2.18
REMARK 500 O HOH A 589 O HOH A 705 2.19
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375
REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.
REMARK 500
REMARK 500 DISTANCE CUTOFF:
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE
REMARK 500 O HOH A 528 O HOH A 615 6475 2.03
REMARK 500 O HOH A 691 O HOH A 779 1545 2.05
REMARK 500 O HOH A 413 O HOH A 642 7466 2.07
REMARK 500
REMARK 500 REMARK: NULL
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 61 -11.45 75.16
REMARK 500 SER A 130 -120.50 65.73
REMARK 500 THR A 153 60.00 32.53
REMARK 500 HIS A 183 -84.54 -124.07
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 785 DISTANCE = 5.82 ANGSTROMS
REMARK 525 HOH A 786 DISTANCE = 5.89 ANGSTROMS
REMARK 525 HOH A 787 DISTANCE = 6.06 ANGSTROMS
REMARK 525 HOH A 788 DISTANCE = 6.63 ANGSTROMS
REMARK 525 HOH A 789 DISTANCE = 6.68 ANGSTROMS
REMARK 525 HOH A 790 DISTANCE = 6.93 ANGSTROMS
DBREF1 7EOA A 1 258 UNP A0A2H5Z9R5_9BACT
DBREF2 7EOA A A0A2H5Z9R5 36 293
SEQADV 7EOA LEU A 259 UNP A0A2H5Z9R EXPRESSION TAG
SEQRES 1 A 259 SER ASN PRO TYR GLN ARG GLY PRO ASN PRO THR ARG SER
SEQRES 2 A 259 ALA LEU THR THR ASP GLY PRO PHE SER VAL ALA THR TYR
SEQRES 3 A 259 SER VAL SER ARG LEU SER VAL SER GLY PHE GLY GLY GLY
SEQRES 4 A 259 VAL ILE TYR TYR PRO THR GLY THR THR LEU THR PHE GLY
SEQRES 5 A 259 GLY ILE ALA MET SER PRO GLY TYR THR ALA ASP ALA SER
SEQRES 6 A 259 SER LEU ALA TRP LEU GLY ARG ARG LEU ALA SER HIS GLY
SEQRES 7 A 259 PHE VAL VAL ILE VAL ILE ASN THR ASN SER ARG LEU ASP
SEQRES 8 A 259 PHE PRO ASP SER ARG ALA SER GLN LEU SER ALA ALA LEU
SEQRES 9 A 259 ASN TYR LEU ARG THR SER SER PRO SER ALA VAL ARG ALA
SEQRES 10 A 259 ARG LEU ASP ALA ASN ARG LEU ALA VAL ALA GLY HIS SER
SEQRES 11 A 259 MET GLY GLY GLY ALA THR LEU ARG ILE SER GLU GLN ILE
SEQRES 12 A 259 PRO THR LEU LYS ALA GLY VAL PRO LEU THR PRO TRP HIS
SEQRES 13 A 259 THR ASP LYS THR PHE ASN THR PRO VAL PRO GLN LEU ILE
SEQRES 14 A 259 VAL GLY ALA GLU ALA ASP THR VAL ALA PRO VAL SER GLN
SEQRES 15 A 259 HIS ALA ILE PRO PHE TYR GLN ASN LEU PRO SER THR THR
SEQRES 16 A 259 PRO LYS VAL TYR VAL GLU LEU ASP ASN ALA THR HIS PHE
SEQRES 17 A 259 ALA PRO ASN SER PRO ASN ALA ALA ILE SER VAL TYR THR
SEQRES 18 A 259 ILE SER TRP MET LYS LEU TRP VAL ASP ASN ASP THR ARG
SEQRES 19 A 259 TYR ARG GLN PHE LEU CYS ASN VAL ASN ASP PRO ALA LEU
SEQRES 20 A 259 SER ASP PHE ARG SER ASN ASN ARG HIS CYS GLN LEU
HET EOH A 301 9
HET EOH A 302 9
HETNAM EOH ETHANOL
FORMUL 2 EOH 2(C2 H6 O)
FORMUL 4 HOH *390(H2 O)
HELIX 1 AA1 ARG A 12 THR A 17 5 6
HELIX 2 AA2 SER A 29 VAL A 33 5 5
HELIX 3 AA3 ASP A 63 SER A 66 5 4
HELIX 4 AA4 LEU A 67 HIS A 77 1 11
HELIX 5 AA5 PHE A 92 SER A 110 1 19
HELIX 6 AA6 PRO A 112 ALA A 117 1 6
HELIX 7 AA7 SER A 130 ILE A 143 1 14
HELIX 8 AA8 HIS A 183 LEU A 191 1 9
HELIX 9 AA9 PHE A 208 SER A 212 5 5
HELIX 10 AB1 ASN A 214 ASP A 230 1 17
HELIX 11 AB2 ASP A 232 LEU A 239 5 8
HELIX 12 AB3 ASN A 254 GLN A 258 5 5
SHEET 1 AA1 6 SER A 22 VAL A 28 0
SHEET 2 AA1 6 GLY A 39 THR A 45 -1 O TYR A 43 N ALA A 24
SHEET 3 AA1 6 VAL A 80 ILE A 84 -1 O VAL A 81 N TYR A 42
SHEET 4 AA1 6 PHE A 51 SER A 57 1 N ILE A 54 O ILE A 82
SHEET 5 AA1 6 LEU A 119 HIS A 129 1 O ASP A 120 N PHE A 51
SHEET 6 AA1 6 GLY A 149 LEU A 152 1 O LEU A 152 N GLY A 128
SHEET 1 AA2 3 GLN A 167 ALA A 172 0
SHEET 2 AA2 3 LYS A 197 LEU A 202 1 O VAL A 200 N GLY A 171
SHEET 3 AA2 3 LEU A 247 SER A 252 -1 O ARG A 251 N TYR A 199
SSBOND 1 CYS A 240 CYS A 257 1555 1555 2.05
CRYST1 52.490 52.490 197.030 90.00 90.00 90.00 P 41 21 2 8
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 0.019051 0.000000 0.000000 0.00000
SCALE2 0.000000 0.019051 0.000000 0.00000
SCALE3 0.000000 0.000000 0.005075 0.00000
TER 1972 LEU A 259
MASTER 311 0 2 12 9 0 0 6 2367 1 20 20
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