HEADER HYDROLASE 04-AUG-13 4M1U
TITLE THE CRYSTAL STRUCTURE OF STX2 AND A DISACCHARIDE LIGAND
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: SHIGA TOXIN 2 A-SUBUNIT;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: STX2 SUBUNIT A (UNP ENTRIES 230-319);
COMPND 5 SYNONYM: SHIGA TOXIN 2 SUBUNIT A, SHIGA-LIKE TOXIN II A SUBUNIT
COMPND 6 ENCODED BY BACTERIOPHAGE BP-933W;
COMPND 7 EC: 3.2.2.22;
COMPND 8 ENGINEERED: YES;
COMPND 9 MOL_ID: 2;
COMPND 10 MOLECULE: SHIGA TOXIN 2 B SUBUNIT;
COMPND 11 CHAIN: B, C, D, E, F;
COMPND 12 FRAGMENT: STX2 SUBUNIT B (UNP ENTRIES 20-89);
COMPND 13 SYNONYM: SHIGA TOXIN 2 SUBUNIT B, SHIGA TOXIN 2, SUBUNIT B, SHIGA
COMPND 14 TOXIN 2V SUBUNIT A, SHIGA TOXIN 2V SUBUNIT B, STX2B, STX2B PROTEIN,
COMPND 15 STX2D B SUBUNIT, VEROCYTOTOXIN 2 SUBUNIT B, VEROCYTOTOXIN 2 VARIANT B
COMPND 16 SUBUNIT;
COMPND 17 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI O157:H7;
SOURCE 3 ORGANISM_TAXID: 83334;
SOURCE 4 GENE: ECS1205, STX 2 A-SUBUNIT, STX2 A-SUBUNIT, STX2A, Z1464;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 7 MOL_ID: 2;
SOURCE 8 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;
SOURCE 9 ORGANISM_TAXID: 562;
SOURCE 10 GENE: STX2B, STX2DB, STX2VB, STXB2, STXII, VTX2B;
SOURCE 11 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 12 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS RRNA N-GLYCOSYLASE, HYDROLASE
EXPDTA X-RAY DIFFRACTION
AUTHOR J.YIN,M.N.G.JAMES,J.M.JACOBSON,P.I.KITOV,D.R.BUNDLE,G.MULVEY,
AUTHOR 2 G.ARMSTRONG
REVDAT 4 29-JUL-20 4M1U 1 COMPND REMARK HETNAM HETSYN
REVDAT 4 2 1 LINK SITE ATOM
REVDAT 3 19-FEB-14 4M1U 1 JRNL
REVDAT 2 04-DEC-13 4M1U 1 JRNL
REVDAT 1 20-NOV-13 4M1U 0
JRNL AUTH J.M.JACOBSON,J.YIN,P.I.KITOV,G.MULVEY,T.P.GRIENER,M.N.JAMES,
JRNL AUTH 2 G.ARMSTRONG,D.R.BUNDLE
JRNL TITL THE CRYSTAL STRUCTURE OF SHIGA TOXIN TYPE 2 WITH BOUND
JRNL TITL 2 DISACCHARIDE GUIDES THE DESIGN OF A HETEROBIFUNCTIONAL TOXIN
JRNL TITL 3 INHIBITOR.
JRNL REF J.BIOL.CHEM. V. 289 885 2014
JRNL REFN ISSN 0021-9258
JRNL PMID 24225957
JRNL DOI 10.1074/JBC.M113.518886
REMARK 2
REMARK 2 RESOLUTION. 1.56 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : REFMAC 5.5.0055
REMARK 3 AUTHORS : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,
REMARK 3 : NICHOLLS,WINN,LONG,VAGIN
REMARK 3
REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.56
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 40.00
REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000
REMARK 3 COMPLETENESS FOR RANGE (%) : 99.6
REMARK 3 NUMBER OF REFLECTIONS : 99444
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) : 0.171
REMARK 3 R VALUE (WORKING SET) : 0.170
REMARK 3 FREE R VALUE : 0.192
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000
REMARK 3 FREE R VALUE TEST SET COUNT : 5229
REMARK 3
REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN.
REMARK 3 TOTAL NUMBER OF BINS USED : 20
REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 1.56
REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.60
REMARK 3 REFLECTION IN BIN (WORKING SET) : 7149
REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 97.45
REMARK 3 BIN R VALUE (WORKING SET) : 0.3180
REMARK 3 BIN FREE R VALUE SET COUNT : 386
REMARK 3 BIN FREE R VALUE : 0.3150
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS : 4961
REMARK 3 NUCLEIC ACID ATOMS : 0
REMARK 3 HETEROGEN ATOMS : 93
REMARK 3 SOLVENT ATOMS : 732
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : NULL
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 25.06
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : -0.17000
REMARK 3 B22 (A**2) : -0.17000
REMARK 3 B33 (A**2) : 0.26000
REMARK 3 B12 (A**2) : -0.09000
REMARK 3 B13 (A**2) : 0.00000
REMARK 3 B23 (A**2) : 0.00000
REMARK 3
REMARK 3 ESTIMATED OVERALL COORDINATE ERROR.
REMARK 3 ESU BASED ON R VALUE (A): 0.075
REMARK 3 ESU BASED ON FREE R VALUE (A): 0.074
REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.052
REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 3.301
REMARK 3
REMARK 3 CORRELATION COEFFICIENTS.
REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.972
REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.963
REMARK 3
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT
REMARK 3 BOND LENGTHS REFINED ATOMS (A): 5163 ; 0.006 ; 0.022
REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL
REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 6999 ; 0.989 ; 1.952
REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL
REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 624 ; 5.336 ; 5.000
REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 242 ;32.566 ;24.752
REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 861 ;11.644 ;15.000
REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 27 ;15.039 ;15.000
REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 797 ; 0.069 ; 0.200
REMARK 3 GENERAL PLANES REFINED ATOMS (A): 3867 ; 0.004 ; 0.020
REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL
REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL
REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY VDW REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL
REMARK 3
REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT
REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 3127 ; 0.320 ; 1.500
REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 5068 ; 0.619 ; 2.000
REMARK 3 MAIN-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 2036 ; 0.943 ; 3.000
REMARK 3 SIDE-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 1931 ; 1.512 ; 4.500
REMARK 3 SIDE-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 LONG RANGE B REFINED ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 LONG RANGE B OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3
REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT
REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL
REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3
REMARK 3 NCS RESTRAINTS STATISTICS
REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL
REMARK 3
REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : 35
REMARK 3
REMARK 3 TLS GROUP : 1
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 1 A 12
REMARK 3 ORIGIN FOR THE GROUP (A): 17.1708 63.8006 -10.9431
REMARK 3 T TENSOR
REMARK 3 T11: 0.1002 T22: 0.1190
REMARK 3 T33: 0.1031 T12: -0.0056
REMARK 3 T13: 0.0145 T23: 0.0084
REMARK 3 L TENSOR
REMARK 3 L11: 2.3598 L22: 4.5983
REMARK 3 L33: 3.0824 L12: -1.5245
REMARK 3 L13: 0.0548 L23: 1.2995
REMARK 3 S TENSOR
REMARK 3 S11: -0.0578 S12: -0.0473 S13: 0.2527
REMARK 3 S21: 0.1718 S22: 0.0260 S23: -0.1239
REMARK 3 S31: -0.2083 S32: 0.0188 S33: 0.0319
REMARK 3
REMARK 3 TLS GROUP : 2
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 13 A 62
REMARK 3 ORIGIN FOR THE GROUP (A): 13.5179 63.7392 -2.2833
REMARK 3 T TENSOR
REMARK 3 T11: 0.1081 T22: 0.1334
REMARK 3 T33: 0.1330 T12: -0.0030
REMARK 3 T13: -0.0013 T23: -0.0022
REMARK 3 L TENSOR
REMARK 3 L11: 0.7293 L22: 0.5519
REMARK 3 L33: 1.0169 L12: -0.1352
REMARK 3 L13: -0.1264 L23: -0.3583
REMARK 3 S TENSOR
REMARK 3 S11: -0.0088 S12: -0.0215 S13: 0.0810
REMARK 3 S21: 0.0218 S22: -0.0204 S23: 0.0026
REMARK 3 S31: -0.1024 S32: 0.0414 S33: 0.0291
REMARK 3
REMARK 3 TLS GROUP : 3
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 63 A 91
REMARK 3 ORIGIN FOR THE GROUP (A): 6.9406 73.5667 -13.3197
REMARK 3 T TENSOR
REMARK 3 T11: 0.0738 T22: 0.0961
REMARK 3 T33: 0.1320 T12: 0.0079
REMARK 3 T13: -0.0113 T23: 0.0317
REMARK 3 L TENSOR
REMARK 3 L11: 1.7021 L22: 1.3303
REMARK 3 L33: 1.3004 L12: -0.6282
REMARK 3 L13: 0.5124 L23: 0.0885
REMARK 3 S TENSOR
REMARK 3 S11: -0.0287 S12: 0.0935 S13: 0.2076
REMARK 3 S21: 0.0071 S22: -0.0371 S23: -0.0966
REMARK 3 S31: -0.0462 S32: -0.0002 S33: 0.0658
REMARK 3
REMARK 3 TLS GROUP : 4
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 92 A 153
REMARK 3 ORIGIN FOR THE GROUP (A): -0.9736 68.9234 -17.0744
REMARK 3 T TENSOR
REMARK 3 T11: 0.0746 T22: 0.1286
REMARK 3 T33: 0.0767 T12: 0.0045
REMARK 3 T13: -0.0193 T23: 0.0130
REMARK 3 L TENSOR
REMARK 3 L11: 1.4631 L22: 1.3547
REMARK 3 L33: 0.6605 L12: -0.6331
REMARK 3 L13: 0.0473 L23: -0.3848
REMARK 3 S TENSOR
REMARK 3 S11: -0.0151 S12: 0.0835 S13: 0.1368
REMARK 3 S21: 0.0044 S22: 0.0196 S23: 0.0372
REMARK 3 S31: -0.0207 S32: -0.0667 S33: -0.0045
REMARK 3
REMARK 3 TLS GROUP : 5
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 154 A 182
REMARK 3 ORIGIN FOR THE GROUP (A): 6.1379 57.7438 -11.4172
REMARK 3 T TENSOR
REMARK 3 T11: 0.0923 T22: 0.1367
REMARK 3 T33: 0.1055 T12: -0.0041
REMARK 3 T13: 0.0019 T23: -0.0032
REMARK 3 L TENSOR
REMARK 3 L11: 0.4508 L22: 0.7529
REMARK 3 L33: 1.2739 L12: -0.4436
REMARK 3 L13: 0.2382 L23: -0.3290
REMARK 3 S TENSOR
REMARK 3 S11: 0.0047 S12: 0.0324 S13: -0.0220
REMARK 3 S21: -0.0483 S22: 0.0442 S23: 0.0070
REMARK 3 S31: 0.0487 S32: -0.0361 S33: -0.0489
REMARK 3
REMARK 3 TLS GROUP : 6
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 183 A 201
REMARK 3 ORIGIN FOR THE GROUP (A): 3.0313 51.7235 -12.3145
REMARK 3 T TENSOR
REMARK 3 T11: 0.0975 T22: 0.1205
REMARK 3 T33: 0.1073 T12: -0.0076
REMARK 3 T13: 0.0055 T23: 0.0029
REMARK 3 L TENSOR
REMARK 3 L11: 3.0157 L22: 1.0498
REMARK 3 L33: 2.7115 L12: 0.0214
REMARK 3 L13: -0.8723 L23: 0.5113
REMARK 3 S TENSOR
REMARK 3 S11: -0.0356 S12: 0.1457 S13: -0.2026
REMARK 3 S21: -0.1140 S22: 0.0301 S23: -0.0655
REMARK 3 S31: 0.2100 S32: 0.0445 S33: 0.0056
REMARK 3
REMARK 3 TLS GROUP : 7
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 202 A 225
REMARK 3 ORIGIN FOR THE GROUP (A): -0.2033 51.8338 7.9262
REMARK 3 T TENSOR
REMARK 3 T11: 0.0859 T22: 0.1319
REMARK 3 T33: 0.1091 T12: 0.0139
REMARK 3 T13: 0.0109 T23: 0.0094
REMARK 3 L TENSOR
REMARK 3 L11: 2.1607 L22: 0.6111
REMARK 3 L33: 1.1880 L12: 0.8293
REMARK 3 L13: -0.0991 L23: 0.4060
REMARK 3 S TENSOR
REMARK 3 S11: 0.0412 S12: -0.0805 S13: -0.1929
REMARK 3 S21: 0.1305 S22: -0.0060 S23: -0.0116
REMARK 3 S31: 0.1050 S32: 0.1101 S33: -0.0352
REMARK 3
REMARK 3 TLS GROUP : 8
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 226 A 259
REMARK 3 ORIGIN FOR THE GROUP (A): 5.2413 54.9626 5.2823
REMARK 3 T TENSOR
REMARK 3 T11: 0.0825 T22: 0.1620
REMARK 3 T33: 0.0982 T12: -0.0092
REMARK 3 T13: 0.0172 T23: -0.0042
REMARK 3 L TENSOR
REMARK 3 L11: 2.2367 L22: 8.5529
REMARK 3 L33: 1.8798 L12: -0.4048
REMARK 3 L13: 0.1288 L23: -0.0715
REMARK 3 S TENSOR
REMARK 3 S11: 0.0504 S12: -0.1428 S13: 0.0371
REMARK 3 S21: 0.2566 S22: -0.0594 S23: 0.2407
REMARK 3 S31: -0.0276 S32: -0.0992 S33: 0.0090
REMARK 3
REMARK 3 TLS GROUP : 9
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 260 A 287
REMARK 3 ORIGIN FOR THE GROUP (A): -9.3838 51.3698 12.5845
REMARK 3 T TENSOR
REMARK 3 T11: 0.0960 T22: 0.1439
REMARK 3 T33: 0.1119 T12: 0.0005
REMARK 3 T13: 0.0119 T23: 0.0142
REMARK 3 L TENSOR
REMARK 3 L11: 2.1504 L22: 0.6358
REMARK 3 L33: 0.9094 L12: 0.0481
REMARK 3 L13: 0.3741 L23: -0.0978
REMARK 3 S TENSOR
REMARK 3 S11: 0.0488 S12: -0.0931 S13: 0.0479
REMARK 3 S21: 0.0030 S22: -0.0469 S23: -0.1510
REMARK 3 S31: 0.0034 S32: 0.0820 S33: -0.0019
REMARK 3
REMARK 3 TLS GROUP : 10
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 288 A 297
REMARK 3 ORIGIN FOR THE GROUP (A): -31.4376 42.3987 8.3565
REMARK 3 T TENSOR
REMARK 3 T11: 0.1030 T22: 0.1286
REMARK 3 T33: 0.1131 T12: -0.0154
REMARK 3 T13: 0.0141 T23: 0.0203
REMARK 3 L TENSOR
REMARK 3 L11: 2.3111 L22: 2.5531
REMARK 3 L33: 3.3830 L12: -1.9265
REMARK 3 L13: 2.2383 L23: -0.8012
REMARK 3 S TENSOR
REMARK 3 S11: 0.0272 S12: -0.1091 S13: -0.2080
REMARK 3 S21: -0.0125 S22: 0.0497 S23: 0.2998
REMARK 3 S31: 0.0253 S32: -0.1965 S33: -0.0770
REMARK 3
REMARK 3 TLS GROUP : 11
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 1 B 23
REMARK 3 ORIGIN FOR THE GROUP (A): -19.7741 36.0895 25.9732
REMARK 3 T TENSOR
REMARK 3 T11: 0.1107 T22: 0.1255
REMARK 3 T33: 0.0961 T12: 0.0321
REMARK 3 T13: -0.0199 T23: 0.0277
REMARK 3 L TENSOR
REMARK 3 L11: 1.0475 L22: 2.0833
REMARK 3 L33: 1.3928 L12: 0.7279
REMARK 3 L13: 0.2305 L23: 0.5931
REMARK 3 S TENSOR
REMARK 3 S11: -0.0488 S12: -0.2044 S13: -0.0830
REMARK 3 S21: 0.2021 S22: 0.0633 S23: -0.1397
REMARK 3 S31: 0.0774 S32: 0.0052 S33: -0.0145
REMARK 3
REMARK 3 TLS GROUP : 12
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 24 B 44
REMARK 3 ORIGIN FOR THE GROUP (A): -22.0383 39.3387 23.7447
REMARK 3 T TENSOR
REMARK 3 T11: 0.1235 T22: 0.1227
REMARK 3 T33: 0.0862 T12: 0.0228
REMARK 3 T13: -0.0022 T23: 0.0160
REMARK 3 L TENSOR
REMARK 3 L11: 2.5320 L22: 1.6078
REMARK 3 L33: 0.9235 L12: 0.1293
REMARK 3 L13: 0.0371 L23: 0.1658
REMARK 3 S TENSOR
REMARK 3 S11: -0.0504 S12: -0.1541 S13: -0.0755
REMARK 3 S21: 0.1360 S22: 0.0751 S23: -0.0506
REMARK 3 S31: 0.1344 S32: 0.0211 S33: -0.0248
REMARK 3
REMARK 3 TLS GROUP : 13
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 45 B 52
REMARK 3 ORIGIN FOR THE GROUP (A): -17.2072 46.2120 28.3305
REMARK 3 T TENSOR
REMARK 3 T11: 0.0942 T22: 0.1519
REMARK 3 T33: 0.0763 T12: 0.0246
REMARK 3 T13: -0.0318 T23: 0.0113
REMARK 3 L TENSOR
REMARK 3 L11: 4.2464 L22: 1.7419
REMARK 3 L33: 3.7455 L12: 0.2842
REMARK 3 L13: -3.5828 L23: 0.2654
REMARK 3 S TENSOR
REMARK 3 S11: -0.0909 S12: -0.1995 S13: 0.1643
REMARK 3 S21: 0.1676 S22: 0.1391 S23: -0.0632
REMARK 3 S31: 0.1971 S32: 0.1124 S33: -0.0481
REMARK 3
REMARK 3 TLS GROUP : 14
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 53 B 58
REMARK 3 ORIGIN FOR THE GROUP (A): -25.5827 36.6473 37.6085
REMARK 3 T TENSOR
REMARK 3 T11: 0.6508 T22: 0.2363
REMARK 3 T33: 0.0569 T12: 0.0066
REMARK 3 T13: 0.0335 T23: 0.0628
REMARK 3 L TENSOR
REMARK 3 L11: 15.9173 L22: 13.8810
REMARK 3 L33: 1.5450 L12: -13.7174
REMARK 3 L13: 3.3879 L23: -1.6172
REMARK 3 S TENSOR
REMARK 3 S11: -0.0587 S12: -0.2414 S13: -0.8450
REMARK 3 S21: 1.2094 S22: 0.2059 S23: 0.7791
REMARK 3 S31: 0.7188 S32: -0.0604 S33: -0.1472
REMARK 3
REMARK 3 TLS GROUP : 15
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 59 B 70
REMARK 3 ORIGIN FOR THE GROUP (A): -21.2360 45.8647 28.7661
REMARK 3 T TENSOR
REMARK 3 T11: 0.1045 T22: 0.1431
REMARK 3 T33: 0.0853 T12: 0.0298
REMARK 3 T13: -0.0248 T23: 0.0100
REMARK 3 L TENSOR
REMARK 3 L11: 2.2416 L22: 5.6636
REMARK 3 L33: 2.8216 L12: 2.3722
REMARK 3 L13: -1.2265 L23: -1.6271
REMARK 3 S TENSOR
REMARK 3 S11: -0.0247 S12: -0.1896 S13: -0.1028
REMARK 3 S21: 0.2114 S22: -0.0072 S23: -0.2334
REMARK 3 S31: 0.1258 S32: 0.1015 S33: 0.0319
REMARK 3
REMARK 3 TLS GROUP : 16
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 1 C 17
REMARK 3 ORIGIN FOR THE GROUP (A): -25.5101 57.0252 24.5571
REMARK 3 T TENSOR
REMARK 3 T11: 0.0973 T22: 0.1423
REMARK 3 T33: 0.0575 T12: 0.0032
REMARK 3 T13: -0.0069 T23: -0.0155
REMARK 3 L TENSOR
REMARK 3 L11: 1.7878 L22: 2.0995
REMARK 3 L33: 0.5559 L12: 0.2983
REMARK 3 L13: -0.2251 L23: -0.1333
REMARK 3 S TENSOR
REMARK 3 S11: -0.0084 S12: -0.0841 S13: -0.0236
REMARK 3 S21: 0.1270 S22: 0.0186 S23: -0.1145
REMARK 3 S31: -0.0318 S32: 0.0411 S33: -0.0102
REMARK 3
REMARK 3 TLS GROUP : 17
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 18 C 27
REMARK 3 ORIGIN FOR THE GROUP (A): -25.1554 59.3728 26.5837
REMARK 3 T TENSOR
REMARK 3 T11: 0.1040 T22: 0.1374
REMARK 3 T33: 0.0863 T12: 0.0010
REMARK 3 T13: -0.0212 T23: -0.0205
REMARK 3 L TENSOR
REMARK 3 L11: 3.1326 L22: 4.3394
REMARK 3 L33: 1.4404 L12: 1.7859
REMARK 3 L13: 0.6269 L23: 1.4385
REMARK 3 S TENSOR
REMARK 3 S11: 0.0050 S12: -0.2241 S13: 0.1131
REMARK 3 S21: 0.2431 S22: 0.0453 S23: -0.2426
REMARK 3 S31: -0.0720 S32: 0.0502 S33: -0.0502
REMARK 3
REMARK 3 TLS GROUP : 18
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 28 C 46
REMARK 3 ORIGIN FOR THE GROUP (A): -25.8989 54.1646 18.4777
REMARK 3 T TENSOR
REMARK 3 T11: 0.1162 T22: 0.1193
REMARK 3 T33: 0.0897 T12: 0.0028
REMARK 3 T13: 0.0000 T23: 0.0072
REMARK 3 L TENSOR
REMARK 3 L11: 2.1684 L22: 1.0598
REMARK 3 L33: 1.0645 L12: 0.5116
REMARK 3 L13: -0.3460 L23: 0.3493
REMARK 3 S TENSOR
REMARK 3 S11: -0.0558 S12: 0.0801 S13: -0.0919
REMARK 3 S21: -0.0394 S22: 0.0306 S23: -0.0427
REMARK 3 S31: 0.0653 S32: 0.0089 S33: 0.0252
REMARK 3
REMARK 3 TLS GROUP : 19
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 47 C 54
REMARK 3 ORIGIN FOR THE GROUP (A): -25.8857 64.8470 18.4051
REMARK 3 T TENSOR
REMARK 3 T11: 0.1094 T22: 0.1288
REMARK 3 T33: 0.1096 T12: -0.0105
REMARK 3 T13: -0.0020 T23: -0.0082
REMARK 3 L TENSOR
REMARK 3 L11: 10.3614 L22: 3.1756
REMARK 3 L33: 2.2206 L12: -4.4539
REMARK 3 L13: -2.6180 L23: 1.3223
REMARK 3 S TENSOR
REMARK 3 S11: -0.0530 S12: 0.2233 S13: 0.0117
REMARK 3 S21: 0.0541 S22: -0.0088 S23: -0.0059
REMARK 3 S31: 0.0280 S32: 0.0138 S33: 0.0618
REMARK 3
REMARK 3 TLS GROUP : 20
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 55 C 70
REMARK 3 ORIGIN FOR THE GROUP (A): -27.3279 63.9742 19.4260
REMARK 3 T TENSOR
REMARK 3 T11: 0.0916 T22: 0.1359
REMARK 3 T33: 0.1285 T12: 0.0025
REMARK 3 T13: -0.0033 T23: -0.0083
REMARK 3 L TENSOR
REMARK 3 L11: 1.1018 L22: 0.3743
REMARK 3 L33: 2.8553 L12: -0.1533
REMARK 3 L13: -1.6879 L23: 0.3348
REMARK 3 S TENSOR
REMARK 3 S11: 0.0320 S12: -0.0636 S13: 0.1409
REMARK 3 S21: 0.0076 S22: 0.0519 S23: -0.0819
REMARK 3 S31: -0.0765 S32: 0.0797 S33: -0.0840
REMARK 3
REMARK 3 TLS GROUP : 21
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 1 D 16
REMARK 3 ORIGIN FOR THE GROUP (A): -25.9924 62.8571 3.1741
REMARK 3 T TENSOR
REMARK 3 T11: 0.0968 T22: 0.0947
REMARK 3 T33: 0.1039 T12: -0.0020
REMARK 3 T13: 0.0047 T23: 0.0050
REMARK 3 L TENSOR
REMARK 3 L11: 3.2976 L22: 0.9919
REMARK 3 L33: 2.2950 L12: 0.9411
REMARK 3 L13: -0.5749 L23: -0.5423
REMARK 3 S TENSOR
REMARK 3 S11: -0.0205 S12: 0.0368 S13: 0.1388
REMARK 3 S21: -0.0470 S22: -0.0200 S23: -0.0434
REMARK 3 S31: -0.0993 S32: -0.0020 S33: 0.0406
REMARK 3
REMARK 3 TLS GROUP : 22
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 17 D 31
REMARK 3 ORIGIN FOR THE GROUP (A): -28.7860 63.3219 2.4427
REMARK 3 T TENSOR
REMARK 3 T11: 0.1051 T22: 0.1270
REMARK 3 T33: 0.0928 T12: 0.0073
REMARK 3 T13: 0.0016 T23: 0.0108
REMARK 3 L TENSOR
REMARK 3 L11: 3.4985 L22: 3.1151
REMARK 3 L33: 2.5327 L12: 1.5735
REMARK 3 L13: -0.3488 L23: -0.7098
REMARK 3 S TENSOR
REMARK 3 S11: 0.0030 S12: 0.0363 S13: 0.2065
REMARK 3 S21: -0.0764 S22: -0.0544 S23: -0.0131
REMARK 3 S31: -0.1650 S32: 0.0297 S33: 0.0515
REMARK 3
REMARK 3 TLS GROUP : 23
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 32 D 46
REMARK 3 ORIGIN FOR THE GROUP (A): -24.3294 53.7546 4.9288
REMARK 3 T TENSOR
REMARK 3 T11: 0.1199 T22: 0.1274
REMARK 3 T33: 0.0931 T12: 0.0078
REMARK 3 T13: 0.0122 T23: 0.0115
REMARK 3 L TENSOR
REMARK 3 L11: 5.8472 L22: 2.3868
REMARK 3 L33: 1.4816 L12: 1.6807
REMARK 3 L13: 1.4206 L23: 0.4354
REMARK 3 S TENSOR
REMARK 3 S11: -0.0077 S12: -0.0719 S13: 0.0008
REMARK 3 S21: -0.0266 S22: -0.0280 S23: 0.0218
REMARK 3 S31: 0.0277 S32: -0.0410 S33: 0.0357
REMARK 3
REMARK 3 TLS GROUP : 24
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 47 D 54
REMARK 3 ORIGIN FOR THE GROUP (A): -23.7454 59.6128 -5.5892
REMARK 3 T TENSOR
REMARK 3 T11: 0.0822 T22: 0.1622
REMARK 3 T33: 0.1140 T12: 0.0028
REMARK 3 T13: 0.0020 T23: 0.0155
REMARK 3 L TENSOR
REMARK 3 L11: 7.6661 L22: 1.0348
REMARK 3 L33: 2.7926 L12: -2.1709
REMARK 3 L13: 4.3547 L23: -1.4401
REMARK 3 S TENSOR
REMARK 3 S11: 0.0574 S12: 0.2264 S13: -0.3022
REMARK 3 S21: -0.0167 S22: 0.0274 S23: 0.0920
REMARK 3 S31: 0.0010 S32: 0.1026 S33: -0.0848
REMARK 3
REMARK 3 TLS GROUP : 25
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 55 D 70
REMARK 3 ORIGIN FOR THE GROUP (A): -25.5486 59.8551 -4.6811
REMARK 3 T TENSOR
REMARK 3 T11: 0.1031 T22: 0.1813
REMARK 3 T33: 0.1182 T12: -0.0045
REMARK 3 T13: -0.0027 T23: 0.0291
REMARK 3 L TENSOR
REMARK 3 L11: 3.2413 L22: 4.4691
REMARK 3 L33: 0.1927 L12: -3.4983
REMARK 3 L13: -0.1841 L23: -0.1424
REMARK 3 S TENSOR
REMARK 3 S11: -0.0143 S12: 0.1448 S13: 0.1547
REMARK 3 S21: -0.0282 S22: -0.0448 S23: -0.2458
REMARK 3 S31: 0.0152 S32: -0.0184 S33: 0.0591
REMARK 3
REMARK 3 TLS GROUP : 26
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : E 1 E 14
REMARK 3 ORIGIN FOR THE GROUP (A): -17.8044 43.9268 -8.1779
REMARK 3 T TENSOR
REMARK 3 T11: 0.0995 T22: 0.1393
REMARK 3 T33: 0.0247 T12: 0.0008
REMARK 3 T13: 0.0366 T23: -0.0096
REMARK 3 L TENSOR
REMARK 3 L11: 3.4560 L22: 2.6738
REMARK 3 L33: 1.0598 L12: -1.0449
REMARK 3 L13: -0.6193 L23: -0.2817
REMARK 3 S TENSOR
REMARK 3 S11: 0.0490 S12: 0.2303 S13: 0.0641
REMARK 3 S21: -0.2866 S22: -0.0482 S23: -0.1987
REMARK 3 S31: 0.1809 S32: 0.0378 S33: -0.0008
REMARK 3
REMARK 3 TLS GROUP : 27
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : E 15 E 25
REMARK 3 ORIGIN FOR THE GROUP (A): -23.6724 46.3301 -8.9795
REMARK 3 T TENSOR
REMARK 3 T11: 0.1335 T22: 0.2038
REMARK 3 T33: 0.0734 T12: -0.0399
REMARK 3 T13: 0.0272 T23: 0.0159
REMARK 3 L TENSOR
REMARK 3 L11: 1.3474 L22: 2.6769
REMARK 3 L33: 0.8743 L12: -1.8819
REMARK 3 L13: 0.2066 L23: -0.1322
REMARK 3 S TENSOR
REMARK 3 S11: 0.1522 S12: 0.1301 S13: 0.1122
REMARK 3 S21: -0.2248 S22: -0.1189 S23: -0.1530
REMARK 3 S31: 0.1195 S32: 0.0799 S33: -0.0334
REMARK 3
REMARK 3 TLS GROUP : 28
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : E 26 E 32
REMARK 3 ORIGIN FOR THE GROUP (A): -24.3697 41.2353 -9.8561
REMARK 3 T TENSOR
REMARK 3 T11: 0.1258 T22: 0.1311
REMARK 3 T33: 0.0528 T12: -0.0130
REMARK 3 T13: 0.0249 T23: -0.0274
REMARK 3 L TENSOR
REMARK 3 L11: 5.0470 L22: 2.5263
REMARK 3 L33: 8.2091 L12: 2.1777
REMARK 3 L13: -3.0210 L23: -1.8992
REMARK 3 S TENSOR
REMARK 3 S11: -0.0175 S12: 0.4271 S13: -0.0871
REMARK 3 S21: -0.3047 S22: 0.1989 S23: -0.0706
REMARK 3 S31: 0.2310 S32: -0.1940 S33: -0.1814
REMARK 3
REMARK 3 TLS GROUP : 29
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : E 33 E 55
REMARK 3 ORIGIN FOR THE GROUP (A): -19.0865 40.8520 -1.9732
REMARK 3 T TENSOR
REMARK 3 T11: 0.1276 T22: 0.1250
REMARK 3 T33: 0.0964 T12: 0.0050
REMARK 3 T13: 0.0199 T23: -0.0058
REMARK 3 L TENSOR
REMARK 3 L11: 1.7956 L22: 1.3475
REMARK 3 L33: 0.6485 L12: 0.0432
REMARK 3 L13: 0.0814 L23: -0.1470
REMARK 3 S TENSOR
REMARK 3 S11: 0.0051 S12: 0.1633 S13: -0.1332
REMARK 3 S21: -0.1931 S22: 0.0041 S23: -0.0857
REMARK 3 S31: 0.1195 S32: 0.0093 S33: -0.0092
REMARK 3
REMARK 3 TLS GROUP : 30
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : E 56 E 70
REMARK 3 ORIGIN FOR THE GROUP (A): -17.7374 36.3551 -6.5530
REMARK 3 T TENSOR
REMARK 3 T11: 0.1546 T22: 0.1479
REMARK 3 T33: 0.0894 T12: -0.0073
REMARK 3 T13: 0.0485 T23: -0.0191
REMARK 3 L TENSOR
REMARK 3 L11: 6.0420 L22: 2.5709
REMARK 3 L33: 3.9316 L12: -0.6820
REMARK 3 L13: 2.8967 L23: -0.9117
REMARK 3 S TENSOR
REMARK 3 S11: -0.0943 S12: 0.6335 S13: -0.0077
REMARK 3 S21: -0.5059 S22: 0.0302 S23: -0.0781
REMARK 3 S31: 0.0267 S32: 0.2145 S33: 0.0641
REMARK 3
REMARK 3 TLS GROUP : 31
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : F 1 F 10
REMARK 3 ORIGIN FOR THE GROUP (A): -10.6458 26.9435 11.4879
REMARK 3 T TENSOR
REMARK 3 T11: 0.0719 T22: 0.0527
REMARK 3 T33: 0.1854 T12: 0.0476
REMARK 3 T13: 0.0233 T23: -0.0015
REMARK 3 L TENSOR
REMARK 3 L11: 2.3540 L22: 3.9758
REMARK 3 L33: 6.3368 L12: 0.6411
REMARK 3 L13: 1.3351 L23: -2.2470
REMARK 3 S TENSOR
REMARK 3 S11: -0.0715 S12: -0.0244 S13: -0.3126
REMARK 3 S21: 0.0755 S22: -0.1317 S23: -0.3083
REMARK 3 S31: 0.2012 S32: 0.1582 S33: 0.2031
REMARK 3
REMARK 3 TLS GROUP : 32
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : F 11 F 25
REMARK 3 ORIGIN FOR THE GROUP (A): -19.3214 29.4631 2.8730
REMARK 3 T TENSOR
REMARK 3 T11: 0.1117 T22: 0.0911
REMARK 3 T33: 0.1358 T12: 0.0212
REMARK 3 T13: 0.0230 T23: -0.0119
REMARK 3 L TENSOR
REMARK 3 L11: 2.3398 L22: 1.6406
REMARK 3 L33: 1.8499 L12: 0.2480
REMARK 3 L13: 0.8976 L23: 0.0746
REMARK 3 S TENSOR
REMARK 3 S11: -0.0380 S12: 0.1319 S13: -0.1559
REMARK 3 S21: -0.1149 S22: 0.0293 S23: -0.0883
REMARK 3 S31: 0.2262 S32: 0.0582 S33: 0.0088
REMARK 3
REMARK 3 TLS GROUP : 33
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : F 26 F 46
REMARK 3 ORIGIN FOR THE GROUP (A): -19.1778 32.5991 8.9471
REMARK 3 T TENSOR
REMARK 3 T11: 0.1188 T22: 0.1045
REMARK 3 T33: 0.1085 T12: 0.0155
REMARK 3 T13: 0.0122 T23: 0.0104
REMARK 3 L TENSOR
REMARK 3 L11: 2.1825 L22: 1.7085
REMARK 3 L33: 0.5200 L12: 0.4160
REMARK 3 L13: -0.0622 L23: -0.0827
REMARK 3 S TENSOR
REMARK 3 S11: 0.0152 S12: -0.0004 S13: -0.1649
REMARK 3 S21: -0.0592 S22: -0.0464 S23: -0.0813
REMARK 3 S31: 0.1290 S32: 0.0300 S33: 0.0311
REMARK 3
REMARK 3 TLS GROUP : 34
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : F 47 F 55
REMARK 3 ORIGIN FOR THE GROUP (A): -15.3606 25.5607 15.6169
REMARK 3 T TENSOR
REMARK 3 T11: 0.1178 T22: 0.0732
REMARK 3 T33: 0.1566 T12: 0.0365
REMARK 3 T13: -0.0068 T23: 0.0220
REMARK 3 L TENSOR
REMARK 3 L11: 4.0024 L22: 6.5141
REMARK 3 L33: 2.0433 L12: 1.9098
REMARK 3 L13: -0.4289 L23: -1.2476
REMARK 3 S TENSOR
REMARK 3 S11: 0.0417 S12: -0.0113 S13: -0.5209
REMARK 3 S21: -0.1130 S22: -0.0928 S23: -0.1611
REMARK 3 S31: 0.2784 S32: 0.0094 S33: 0.0511
REMARK 3
REMARK 3 TLS GROUP : 35
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : F 56 F 70
REMARK 3 ORIGIN FOR THE GROUP (A): -15.7360 27.1774 14.5801
REMARK 3 T TENSOR
REMARK 3 T11: 0.1198 T22: 0.0851
REMARK 3 T33: 0.1718 T12: 0.0321
REMARK 3 T13: 0.0088 T23: 0.0230
REMARK 3 L TENSOR
REMARK 3 L11: 2.2103 L22: 1.1130
REMARK 3 L33: 3.2182 L12: 1.0277
REMARK 3 L13: 1.5892 L23: 0.8464
REMARK 3 S TENSOR
REMARK 3 S11: 0.0720 S12: -0.0122 S13: -0.3205
REMARK 3 S21: 0.0223 S22: -0.0238 S23: -0.2548
REMARK 3 S31: 0.3716 S32: 0.1370 S33: -0.0482
REMARK 3
REMARK 3 BULK SOLVENT MODELLING.
REMARK 3 METHOD USED : MASK
REMARK 3 PARAMETERS FOR MASK CALCULATION
REMARK 3 VDW PROBE RADIUS : 1.20
REMARK 3 ION PROBE RADIUS : 0.80
REMARK 3 SHRINKAGE RADIUS : 0.80
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING
REMARK 3 POSITIONS
REMARK 4
REMARK 4 4M1U COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-AUG-13.
REMARK 100 THE DEPOSITION ID IS D_1000081359.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 01-JUL-12
REMARK 200 TEMPERATURE (KELVIN) : 100
REMARK 200 PH : 7
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : CLSI
REMARK 200 BEAMLINE : 08B1-1
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 0.97949
REMARK 200 MONOCHROMATOR : DCM, SI(111) WATERCOOLED FIRST
REMARK 200 CRYSTAL
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : IMAGE PLATE
REMARK 200 DETECTOR MANUFACTURER : MAR SCANNER 300 MM PLATE
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS
REMARK 200 DATA SCALING SOFTWARE : XDS
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 104677
REMARK 200 RESOLUTION RANGE HIGH (A) : 1.560
REMARK 200 RESOLUTION RANGE LOW (A) : 50.000
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 92.8
REMARK 200 DATA REDUNDANCY : NULL
REMARK 200 R MERGE (I) : NULL
REMARK 200 R SYM (I) : 0.08200
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 8.8000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.56
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.65
REMARK 200 COMPLETENESS FOR SHELL (%) : 89.9
REMARK 200 DATA REDUNDANCY IN SHELL : 2.90
REMARK 200 R MERGE FOR SHELL (I) : NULL
REMARK 200 R SYM FOR SHELL (I) : 0.97800
REMARK 200 <I/SIGMA(I)> FOR SHELL : 1.400
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: PDB ENTRY 1R4P
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 52.20
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.57
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 3.8 M SODIUM FORMATE, 50 MM TRIS PH
REMARK 280 7.0, 2% ETHYLENE GLYCOL, AND 1 MM PPS (3-(1-PYRIDINO)-1-
REMARK 280 PROPANESULFONATE) , VAPOR DIFFUSION, HANGING DROP, TEMPERATURE
REMARK 280 297K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 61
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -Y,X-Y,Z+1/3
REMARK 290 3555 -X+Y,-X,Z+2/3
REMARK 290 4555 -X,-Y,Z+1/2
REMARK 290 5555 Y,-X+Y,Z+5/6
REMARK 290 6555 X-Y,X,Z+1/6
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 20.10333
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 40.20667
REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 30.15500
REMARK 290 SMTRY1 5 0.500000 0.866025 0.000000 0.00000
REMARK 290 SMTRY2 5 -0.866025 0.500000 0.000000 0.00000
REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 50.25833
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 10.05167
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: HEXAMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: HEXAMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 14230 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 22760 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -4.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D, E, F, G, H
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 243
REMARK 465 GLN A 244
REMARK 465 GLY A 245
REMARK 465 ALA A 246
REMARK 465 ARG A 247
REMARK 465 SER A 248
REMARK 465 VAL A 249
REMARK 465 ARG A 250
REMARK 465 ALA A 251
REMARK 465 VAL A 252
REMARK 465 ASN A 253
REMARK 465 GLU A 254
REMARK 465 GLU A 255
REMARK 465 SER A 256
REMARK 465 GLN A 257
REMARK 465 PRO A 258
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 165 -82.08 -111.75
REMARK 500 ASP A 265 16.79 -144.83
REMARK 500 ALA B 63 13.59 -145.63
REMARK 500 ALA E 63 13.65 -145.87
REMARK 500 ALA F 63 13.23 -143.07
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1R4P RELATED DB: PDB
REMARK 900 RELATED ID: 1BOS RELATED DB: PDB
DBREF 4M1U A 1 297 UNP Q7DI68 Q7DI68_ECO57 23 319
DBREF 4M1U B 1 70 UNP Q7DJJ2 Q7DJJ2_ECOLX 20 89
DBREF 4M1U C 1 70 UNP Q7DJJ2 Q7DJJ2_ECOLX 20 89
DBREF 4M1U D 1 70 UNP Q7DJJ2 Q7DJJ2_ECOLX 20 89
DBREF 4M1U E 1 70 UNP Q7DJJ2 Q7DJJ2_ECOLX 20 89
DBREF 4M1U F 1 70 UNP Q7DJJ2 Q7DJJ2_ECOLX 20 89
SEQRES 1 A 297 ARG GLU PHE THR ILE ASP PHE SER THR GLN GLN SER TYR
SEQRES 2 A 297 VAL SER SER LEU ASN SER ILE ARG THR GLU ILE SER THR
SEQRES 3 A 297 PRO LEU GLU HIS ILE SER GLN GLY THR THR SER VAL SER
SEQRES 4 A 297 VAL ILE ASN HIS THR PRO PRO GLY SER TYR PHE ALA VAL
SEQRES 5 A 297 ASP ILE ARG GLY LEU ASP VAL TYR GLN ALA ARG PHE ASP
SEQRES 6 A 297 HIS LEU ARG LEU ILE ILE GLU GLN ASN ASN LEU TYR VAL
SEQRES 7 A 297 ALA GLY PHE VAL ASN THR ALA THR ASN THR PHE TYR ARG
SEQRES 8 A 297 PHE SER ASP PHE THR HIS ILE SER VAL PRO GLY VAL THR
SEQRES 9 A 297 THR VAL SER MET THR THR ASP SER SER TYR THR THR LEU
SEQRES 10 A 297 GLN ARG VAL ALA ALA LEU GLU ARG SER GLY MET GLN ILE
SEQRES 11 A 297 SER ARG HIS SER LEU VAL SER SER TYR LEU ALA LEU MET
SEQRES 12 A 297 GLU PHE SER GLY ASN THR MET THR ARG ASP ALA SER ARG
SEQRES 13 A 297 ALA VAL LEU ARG PHE VAL THR VAL THR ALA GLU ALA LEU
SEQRES 14 A 297 ARG PHE ARG GLN ILE GLN ARG GLU PHE ARG GLN ALA LEU
SEQRES 15 A 297 SER GLU THR ALA PRO VAL TYR THR MET THR PRO GLY ASP
SEQRES 16 A 297 VAL ASP LEU THR LEU ASN TRP GLY ARG ILE SER ASN VAL
SEQRES 17 A 297 LEU PRO GLU TYR ARG GLY GLU ASP GLY VAL ARG VAL GLY
SEQRES 18 A 297 ARG ILE SER PHE ASN ASN ILE SER ALA ILE LEU GLY THR
SEQRES 19 A 297 VAL ALA VAL ILE LEU ASN CYS HIS HIS GLN GLY ALA ARG
SEQRES 20 A 297 SER VAL ARG ALA VAL ASN GLU GLU SER GLN PRO GLU CYS
SEQRES 21 A 297 GLN ILE THR GLY ASP ARG PRO VAL ILE LYS ILE ASN ASN
SEQRES 22 A 297 THR LEU TRP GLU SER ASN THR ALA ALA ALA PHE LEU ASN
SEQRES 23 A 297 ARG LYS SER GLN PHE LEU TYR THR THR GLY LYS
SEQRES 1 B 70 ALA ASP CYS ALA LYS GLY LYS ILE GLU PHE SER LYS TYR
SEQRES 2 B 70 ASN GLU ASP ASP THR PHE THR VAL LYS VAL ASP GLY LYS
SEQRES 3 B 70 GLU TYR TRP THR SER ARG TRP ASN LEU GLN PRO LEU LEU
SEQRES 4 B 70 GLN SER ALA GLN LEU THR GLY MET THR VAL THR ILE LYS
SEQRES 5 B 70 SER SER THR CYS GLU SER GLY SER GLY PHE ALA GLU VAL
SEQRES 6 B 70 GLN PHE ASN ASN ASP
SEQRES 1 C 70 ALA ASP CYS ALA LYS GLY LYS ILE GLU PHE SER LYS TYR
SEQRES 2 C 70 ASN GLU ASP ASP THR PHE THR VAL LYS VAL ASP GLY LYS
SEQRES 3 C 70 GLU TYR TRP THR SER ARG TRP ASN LEU GLN PRO LEU LEU
SEQRES 4 C 70 GLN SER ALA GLN LEU THR GLY MET THR VAL THR ILE LYS
SEQRES 5 C 70 SER SER THR CYS GLU SER GLY SER GLY PHE ALA GLU VAL
SEQRES 6 C 70 GLN PHE ASN ASN ASP
SEQRES 1 D 70 ALA ASP CYS ALA LYS GLY LYS ILE GLU PHE SER LYS TYR
SEQRES 2 D 70 ASN GLU ASP ASP THR PHE THR VAL LYS VAL ASP GLY LYS
SEQRES 3 D 70 GLU TYR TRP THR SER ARG TRP ASN LEU GLN PRO LEU LEU
SEQRES 4 D 70 GLN SER ALA GLN LEU THR GLY MET THR VAL THR ILE LYS
SEQRES 5 D 70 SER SER THR CYS GLU SER GLY SER GLY PHE ALA GLU VAL
SEQRES 6 D 70 GLN PHE ASN ASN ASP
SEQRES 1 E 70 ALA ASP CYS ALA LYS GLY LYS ILE GLU PHE SER LYS TYR
SEQRES 2 E 70 ASN GLU ASP ASP THR PHE THR VAL LYS VAL ASP GLY LYS
SEQRES 3 E 70 GLU TYR TRP THR SER ARG TRP ASN LEU GLN PRO LEU LEU
SEQRES 4 E 70 GLN SER ALA GLN LEU THR GLY MET THR VAL THR ILE LYS
SEQRES 5 E 70 SER SER THR CYS GLU SER GLY SER GLY PHE ALA GLU VAL
SEQRES 6 E 70 GLN PHE ASN ASN ASP
SEQRES 1 F 70 ALA ASP CYS ALA LYS GLY LYS ILE GLU PHE SER LYS TYR
SEQRES 2 F 70 ASN GLU ASP ASP THR PHE THR VAL LYS VAL ASP GLY LYS
SEQRES 3 F 70 GLU TYR TRP THR SER ARG TRP ASN LEU GLN PRO LEU LEU
SEQRES 4 F 70 GLN SER ALA GLN LEU THR GLY MET THR VAL THR ILE LYS
SEQRES 5 F 70 SER SER THR CYS GLU SER GLY SER GLY PHE ALA GLU VAL
SEQRES 6 F 70 GLN PHE ASN ASN ASP
HET MBG G 1 13
HET A2G G 2 14
HET MBG H 1 13
HET A2G H 2 14
HET 1PS B 101 13
HET 1PS C 101 13
HET 1PS D 101 13
HETNAM MBG METHYL BETA-D-GALACTOPYRANOSIDE
HETNAM A2G 2-ACETAMIDO-2-DEOXY-ALPHA-D-GALACTOPYRANOSE
HETNAM 1PS 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE
HETSYN 1PS 1-(3-SULFOPROPYL) PYRIDINIUM; PPS
FORMUL 7 MBG 2(C7 H14 O6)
FORMUL 7 A2G 2(C8 H15 N O6)
FORMUL 9 1PS 3(C8 H11 N O3 S)
FORMUL 12 HOH *732(H2 O)
HELIX 1 1 THR A 9 ILE A 24 1 16
HELIX 2 2 SER A 93 THR A 96 5 4
HELIX 3 3 SER A 113 ALA A 122 1 10
HELIX 4 4 SER A 131 PHE A 145 1 15
HELIX 5 5 THR A 151 THR A 165 1 15
HELIX 6 6 THR A 165 PHE A 171 1 7
HELIX 7 7 PHE A 171 GLN A 180 1 10
HELIX 8 8 ALA A 181 SER A 183 5 3
HELIX 9 9 THR A 192 ASN A 201 1 10
HELIX 10 10 ASN A 201 LEU A 209 1 9
HELIX 11 11 PRO A 210 TYR A 212 5 3
HELIX 12 12 ASN A 227 VAL A 235 1 9
HELIX 13 13 SER A 278 LEU A 285 1 8
HELIX 14 14 SER A 289 GLY A 296 1 8
HELIX 15 15 ASN B 34 GLY B 46 1 13
HELIX 16 16 ASN C 34 GLY C 46 1 13
HELIX 17 17 ASN D 34 GLY D 46 1 13
HELIX 18 18 ASN E 34 GLY E 46 1 13
HELIX 19 19 ASN F 34 GLY F 46 1 13
SHEET 1 A 6 GLU A 2 ASP A 6 0
SHEET 2 A 6 TYR A 49 ARG A 55 1 O ASP A 53 N PHE A 3
SHEET 3 A 6 LEU A 67 GLU A 72 -1 O ILE A 71 N PHE A 50
SHEET 4 A 6 VAL A 78 ASN A 83 -1 O VAL A 82 N ARG A 68
SHEET 5 A 6 THR A 88 ARG A 91 -1 O TYR A 90 N PHE A 81
SHEET 6 A 6 THR A 104 SER A 107 1 O VAL A 106 N PHE A 89
SHEET 1 B 3 SER A 25 GLN A 33 0
SHEET 2 B 3 THR A 36 ILE A 41 -1 O VAL A 38 N LEU A 28
SHEET 3 B 3 VAL A 237 ILE A 238 1 O ILE A 238 N SER A 39
SHEET 1 C 2 GLN A 129 ILE A 130 0
SHEET 2 C 2 TYR A 189 THR A 190 -1 O TYR A 189 N ILE A 130
SHEET 1 D 4 ILE A 223 PHE A 225 0
SHEET 2 D 4 VAL A 218 VAL A 220 -1 N VAL A 220 O ILE A 223
SHEET 3 D 4 THR A 274 GLU A 277 1 O LEU A 275 N ARG A 219
SHEET 4 D 4 VAL A 268 ILE A 271 -1 N ILE A 269 O TRP A 276
SHEET 1 E 7 ASP B 2 GLY B 6 0
SHEET 2 E 7 THR B 48 LYS B 52 -1 O VAL B 49 N GLY B 6
SHEET 3 E 7 GLU B 64 ASN B 68 -1 O GLU B 64 N LYS B 52
SHEET 4 E 7 ASP C 2 TYR C 13 -1 O SER C 11 N PHE B 67
SHEET 5 E 7 PHE C 19 VAL C 23 -1 O LYS C 22 N GLU C 9
SHEET 6 E 7 LYS C 26 THR C 30 -1 O LYS C 26 N VAL C 23
SHEET 7 E 7 SER C 60 GLY C 61 1 O SER C 60 N TRP C 29
SHEET 1 F10 ASP B 2 GLY B 6 0
SHEET 2 F10 THR B 48 LYS B 52 -1 O VAL B 49 N GLY B 6
SHEET 3 F10 GLU B 64 ASN B 68 -1 O GLU B 64 N LYS B 52
SHEET 4 F10 ASP C 2 TYR C 13 -1 O SER C 11 N PHE B 67
SHEET 5 F10 THR C 48 LYS C 52 -1 O ILE C 51 N ALA C 4
SHEET 6 F10 GLU C 64 ASN C 68 -1 O ASN C 68 N THR C 48
SHEET 7 F10 ILE D 8 TYR D 13 -1 O SER D 11 N PHE C 67
SHEET 8 F10 PHE D 19 VAL D 23 -1 O LYS D 22 N GLU D 9
SHEET 9 F10 LYS D 26 THR D 30 -1 O TYR D 28 N VAL D 21
SHEET 10 F10 SER D 60 GLY D 61 1 O SER D 60 N TRP D 29
SHEET 1 G 7 SER B 60 GLY B 61 0
SHEET 2 G 7 LYS B 26 THR B 30 1 N TRP B 29 O SER B 60
SHEET 3 G 7 PHE B 19 VAL B 23 -1 N VAL B 21 O TYR B 28
SHEET 4 G 7 ILE B 8 TYR B 13 -1 N GLU B 9 O LYS B 22
SHEET 5 G 7 GLU F 64 ASN F 68 -1 O PHE F 67 N SER B 11
SHEET 6 G 7 THR F 48 LYS F 52 -1 N THR F 48 O ASN F 68
SHEET 7 G 7 ASP F 2 GLY F 6 -1 N GLY F 6 O VAL F 49
SHEET 1 H 6 ASP D 2 GLY D 6 0
SHEET 2 H 6 THR D 48 LYS D 52 -1 O VAL D 49 N GLY D 6
SHEET 3 H 6 GLU D 64 ASN D 68 -1 O ASN D 68 N THR D 48
SHEET 4 H 6 ILE E 8 TYR E 13 -1 O SER E 11 N PHE D 67
SHEET 5 H 6 PHE E 19 VAL E 23 -1 O LYS E 22 N GLU E 9
SHEET 6 H 6 LYS E 26 THR E 30 -1 O TYR E 28 N VAL E 21
SHEET 1 I 7 ASP E 2 GLY E 6 0
SHEET 2 I 7 THR E 48 LYS E 52 -1 O ILE E 51 N CYS E 3
SHEET 3 I 7 GLU E 64 ASN E 68 -1 O ASN E 68 N THR E 48
SHEET 4 I 7 ILE F 8 TYR F 13 -1 O SER F 11 N PHE E 67
SHEET 5 I 7 PHE F 19 VAL F 23 -1 O LYS F 22 N GLU F 9
SHEET 6 I 7 LYS F 26 THR F 30 -1 O LYS F 26 N VAL F 23
SHEET 7 I 7 SER F 60 GLY F 61 1 O SER F 60 N TRP F 29
SSBOND 1 CYS A 241 CYS A 260 1555 1555 2.02
SSBOND 2 CYS B 3 CYS B 56 1555 1555 2.04
SSBOND 3 CYS C 3 CYS C 56 1555 1555 2.04
SSBOND 4 CYS D 3 CYS D 56 1555 1555 2.04
SSBOND 5 CYS E 3 CYS E 56 1555 1555 2.04
SSBOND 6 CYS F 3 CYS F 56 1555 1555 2.04
LINK O4 MBG G 1 C1 A2G G 2 1555 1555 1.44
LINK O4 MBG H 1 C1 A2G H 2 1555 1555 1.44
CRYST1 146.250 146.250 60.310 90.00 90.00 120.00 P 61 30
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 0.006838 0.003948 0.000000 0.00000
SCALE2 0.000000 0.007895 0.000000 0.00000
SCALE3 0.000000 0.000000 0.016581 0.00000
(ATOM LINES ARE NOT SHOWN.)
END
