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HEADER HYDROLASE 09-JAN-09 3FSG
TITLE CRYSTAL STRUCTURE OF ALPHA/BETA SUPERFAMILY HYDROLASE FROM
TITLE 2 OENOCOCCUS OENI PSU-1
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: ALPHA/BETA SUPERFAMILY HYDROLASE;
COMPND 3 CHAIN: A, B, C;
COMPND 4 ENGINEERED: YES;
COMPND 5 MOL_ID: 2;
COMPND 6 MOLECULE: ALPHA/BETA SUPERFAMILY HYDROLASE;
COMPND 7 CHAIN: D;
COMPND 8 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: OENOCOCCUS OENI PSU-1;
SOURCE 3 ORGANISM_TAXID: 203123;
SOURCE 4 STRAIN: PSU-1;
SOURCE 5 GENE: OEOE_1827;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG19;
SOURCE 11 MOL_ID: 2;
SOURCE 12 ORGANISM_SCIENTIFIC: OENOCOCCUS OENI PSU-1;
SOURCE 13 ORGANISM_TAXID: 203123;
SOURCE 14 STRAIN: PSU-1;
SOURCE 15 GENE: OEOE_1827;
SOURCE 16 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 17 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 18 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 19 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 20 EXPRESSION_SYSTEM_PLASMID: PMCSG19
KEYWDS ALPHA/BETA SUPERFAMILY HYDROLASE, PF00561, MCSG, PSI, PSI-2,
KEYWDS 2 STRUCTURAL GENOMICS, PROTEIN STRUCTURE INITIATIVE, MIDWEST
KEYWDS 3 CENTER FOR STRUCTURAL GENOMICS, HYDROLASE
EXPDTA X-RAY DIFFRACTION
AUTHOR B.NOCEK,L.BIGELOW,G.COBB,A.JOACHIMIAK,MIDWEST CENTER FOR
AUTHOR 2 STRUCTURAL GENOMICS (MCSG)
REVDAT 1 27-JAN-09 3FSG 0
JRNL AUTH B.NOCEK,L.BIGELOW,G.COBB,A.JOACHIMIAK
JRNL TITL CRYSTAL STRUCTURE OF ALPHA/BETA SUPERFAMILY
JRNL TITL 2 HYDROLASE FROM OENOCOCCUS OENI PSU-1
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 1
REMARK 2
REMARK 2 RESOLUTION. 2.00 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : REFMAC 5.5.0054
REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON
REMARK 3
REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 40.00
REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.000
REMARK 3 COMPLETENESS FOR RANGE (%) : 99.6
REMARK 3 NUMBER OF REFLECTIONS : 73563
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) : 0.182
REMARK 3 R VALUE (WORKING SET) : 0.180
REMARK 3 FREE R VALUE : 0.225
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000
REMARK 3 FREE R VALUE TEST SET COUNT : 3892
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) : 2.00
REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.05
REMARK 3 REFLECTION IN BIN (WORKING SET) : 5329
REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 97.88
REMARK 3 BIN R VALUE (WORKING SET) : 0.2390
REMARK 3 BIN FREE R VALUE SET COUNT : 266
REMARK 3 BIN FREE R VALUE : 0.2560
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS : 8630
REMARK 3 NUCLEIC ACID ATOMS : 0
REMARK 3 HETEROGEN ATOMS : 65
REMARK 3 SOLVENT ATOMS : 504
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : NULL
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 16.13
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : -1.41000
REMARK 3 B22 (A**2) : 3.38000
REMARK 3 B33 (A**2) : -2.38000
REMARK 3 B12 (A**2) : 0.00000
REMARK 3 B13 (A**2) : -0.68000
REMARK 3 B23 (A**2) : 0.00000
REMARK 3
REMARK 3 ESTIMATED OVERALL COORDINATE ERROR.
REMARK 3 ESU BASED ON R VALUE (A): 0.183
REMARK 3 ESU BASED ON FREE R VALUE (A): 0.162
REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.108
REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 8.522
REMARK 3
REMARK 3 CORRELATION COEFFICIENTS.
REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.959
REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.937
REMARK 3
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT
REMARK 3 BOND LENGTHS REFINED ATOMS (A): 8885 ; 0.020 ; 0.022
REMARK 3 BOND LENGTHS OTHERS (A): 5901 ; 0.001 ; 0.020
REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 12023 ; 1.716 ; 1.954
REMARK 3 BOND ANGLES OTHERS (DEGREES): 14426 ; 0.959 ; 3.000
REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 1071 ;12.394 ; 5.056
REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 470 ;38.198 ;25.298
REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 1516 ;14.549 ;15.000
REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 32 ;18.145 ;15.000
REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 1309 ; 0.111 ; 0.200
REMARK 3 GENERAL PLANES REFINED ATOMS (A): 9890 ; 0.008 ; 0.020
REMARK 3 GENERAL PLANES OTHERS (A): 1782 ; 0.001 ; 0.020
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): 5290 ; 0.956 ; 1.500
REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): 2163 ; 0.282 ; 1.500
REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 8571 ; 1.631 ; 2.000
REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 3595 ; 2.685 ; 3.000
REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 3451 ; 3.970 ; 4.500
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 : 72
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 6
REMARK 3 ORIGIN FOR THE GROUP (A): 19.4539 12.0398 66.9384
REMARK 3 T TENSOR
REMARK 3 T11: 0.1380 T22: 0.1355
REMARK 3 T33: 0.1014 T12: -0.0035
REMARK 3 T13: -0.0183 T23: -0.0207
REMARK 3 L TENSOR
REMARK 3 L11: 5.2451 L22: 15.8260
REMARK 3 L33: 7.6882 L12: 8.0603
REMARK 3 L13: -6.1682 L23: -10.6028
REMARK 3 S TENSOR
REMARK 3 S11: 0.0630 S12: -0.1547 S13: 0.0240
REMARK 3 S21: 0.2531 S22: -0.1223 S23: -0.1107
REMARK 3 S31: -0.1923 S32: 0.1933 S33: 0.0592
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 7 A 39
REMARK 3 ORIGIN FOR THE GROUP (A): 19.4769 8.5165 57.7333
REMARK 3 T TENSOR
REMARK 3 T11: 0.1142 T22: 0.0796
REMARK 3 T33: 0.0988 T12: -0.0090
REMARK 3 T13: -0.0088 T23: -0.0241
REMARK 3 L TENSOR
REMARK 3 L11: 1.8430 L22: 1.6311
REMARK 3 L33: 1.3547 L12: -0.3595
REMARK 3 L13: -0.1136 L23: -0.0337
REMARK 3 S TENSOR
REMARK 3 S11: 0.0138 S12: -0.1506 S13: 0.0824
REMARK 3 S21: 0.1446 S22: -0.0016 S23: -0.0287
REMARK 3 S31: -0.1054 S32: 0.0165 S33: -0.0123
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 40 A 47
REMARK 3 ORIGIN FOR THE GROUP (A): 14.9070 17.5242 47.8635
REMARK 3 T TENSOR
REMARK 3 T11: 0.3542 T22: 0.3660
REMARK 3 T33: 0.2775 T12: 0.0747
REMARK 3 T13: 0.0502 T23: 0.0548
REMARK 3 L TENSOR
REMARK 3 L11: 0.5892 L22: 2.8054
REMARK 3 L33: 0.7220 L12: -0.0572
REMARK 3 L13: 0.5898 L23: -0.6516
REMARK 3 S TENSOR
REMARK 3 S11: 0.0230 S12: 0.4572 S13: 0.0469
REMARK 3 S21: -0.2646 S22: 0.0127 S23: 0.2099
REMARK 3 S31: 0.0529 S32: 0.4376 S33: -0.0357
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 48 A 72
REMARK 3 ORIGIN FOR THE GROUP (A): 19.3533 -0.0087 62.9112
REMARK 3 T TENSOR
REMARK 3 T11: 0.1343 T22: 0.1236
REMARK 3 T33: 0.1059 T12: 0.0015
REMARK 3 T13: 0.0032 T23: -0.0060
REMARK 3 L TENSOR
REMARK 3 L11: 0.6542 L22: 3.1162
REMARK 3 L33: 0.4993 L12: 0.7045
REMARK 3 L13: -0.0565 L23: -0.1014
REMARK 3 S TENSOR
REMARK 3 S11: 0.0325 S12: -0.2403 S13: -0.0661
REMARK 3 S21: 0.2932 S22: -0.0323 S23: -0.1308
REMARK 3 S31: 0.0357 S32: 0.0678 S33: -0.0002
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 73 A 78
REMARK 3 ORIGIN FOR THE GROUP (A): 11.7263 -1.5247 64.7828
REMARK 3 T TENSOR
REMARK 3 T11: 0.1591 T22: 0.1584
REMARK 3 T33: 0.1356 T12: -0.0023
REMARK 3 T13: 0.0041 T23: 0.0001
REMARK 3 L TENSOR
REMARK 3 L11: 6.7705 L22: 10.0396
REMARK 3 L33: 1.1566 L12: -1.6328
REMARK 3 L13: 0.5983 L23: 1.1745
REMARK 3 S TENSOR
REMARK 3 S11: -0.0161 S12: -0.4941 S13: -0.2938
REMARK 3 S21: 0.5430 S22: 0.0469 S23: 0.1804
REMARK 3 S31: 0.1840 S32: -0.1230 S33: -0.0308
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 79 A 89
REMARK 3 ORIGIN FOR THE GROUP (A): 6.0537 6.8984 59.6064
REMARK 3 T TENSOR
REMARK 3 T11: 0.1161 T22: 0.1173
REMARK 3 T33: 0.1225 T12: 0.0098
REMARK 3 T13: 0.0033 T23: 0.0057
REMARK 3 L TENSOR
REMARK 3 L11: 2.2062 L22: 1.5259
REMARK 3 L33: 5.0464 L12: 1.2023
REMARK 3 L13: -0.1819 L23: 1.2725
REMARK 3 S TENSOR
REMARK 3 S11: 0.0125 S12: -0.1581 S13: -0.1222
REMARK 3 S21: 0.0610 S22: -0.0252 S23: 0.1163
REMARK 3 S31: 0.1937 S32: -0.2452 S33: 0.0127
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 90 A 123
REMARK 3 ORIGIN FOR THE GROUP (A): 13.1367 -2.2891 51.0901
REMARK 3 T TENSOR
REMARK 3 T11: 0.1136 T22: 0.0853
REMARK 3 T33: 0.0997 T12: -0.0056
REMARK 3 T13: -0.0011 T23: 0.0012
REMARK 3 L TENSOR
REMARK 3 L11: 0.5872 L22: 1.9120
REMARK 3 L33: 1.6071 L12: -0.3198
REMARK 3 L13: -0.0444 L23: -0.0600
REMARK 3 S TENSOR
REMARK 3 S11: -0.0219 S12: -0.0699 S13: -0.1077
REMARK 3 S21: 0.0923 S22: -0.0106 S23: 0.1191
REMARK 3 S31: 0.0725 S32: -0.1205 S33: 0.0325
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 124 A 129
REMARK 3 ORIGIN FOR THE GROUP (A): 24.1149 -15.5699 47.7673
REMARK 3 T TENSOR
REMARK 3 T11: 0.2106 T22: 0.0668
REMARK 3 T33: 0.2313 T12: 0.0079
REMARK 3 T13: -0.0252 T23: 0.0003
REMARK 3 L TENSOR
REMARK 3 L11: 5.0921 L22: 1.7930
REMARK 3 L33: 5.9629 L12: -2.9939
REMARK 3 L13: -0.1397 L23: 0.5231
REMARK 3 S TENSOR
REMARK 3 S11: -0.0523 S12: -0.1068 S13: -0.3753
REMARK 3 S21: 0.0711 S22: 0.0762 S23: 0.2211
REMARK 3 S31: 0.5424 S32: 0.0953 S33: -0.0238
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 130 A 145
REMARK 3 ORIGIN FOR THE GROUP (A): 40.4029 2.9476 40.9354
REMARK 3 T TENSOR
REMARK 3 T11: 0.1265 T22: 0.1871
REMARK 3 T33: 0.1416 T12: 0.0257
REMARK 3 T13: 0.0013 T23: -0.0057
REMARK 3 L TENSOR
REMARK 3 L11: 2.6315 L22: 2.5401
REMARK 3 L33: 2.2592 L12: 1.1471
REMARK 3 L13: 0.1759 L23: 0.5180
REMARK 3 S TENSOR
REMARK 3 S11: -0.1316 S12: 0.1050 S13: 0.0895
REMARK 3 S21: -0.0557 S22: 0.1801 S23: -0.3191
REMARK 3 S31: -0.2287 S32: 0.3828 S33: -0.0485
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 146 A 152
REMARK 3 ORIGIN FOR THE GROUP (A): 42.8387 3.1037 52.3564
REMARK 3 T TENSOR
REMARK 3 T11: 0.2645 T22: 0.2601
REMARK 3 T33: 0.1469 T12: -0.0677
REMARK 3 T13: -0.0010 T23: -0.0057
REMARK 3 L TENSOR
REMARK 3 L11: 4.1630 L22: 3.8366
REMARK 3 L33: 5.8601 L12: -3.1940
REMARK 3 L13: 0.9672 L23: 1.9076
REMARK 3 S TENSOR
REMARK 3 S11: -0.0141 S12: -0.2014 S13: 0.1148
REMARK 3 S21: 0.2089 S22: 0.0730 S23: -0.1571
REMARK 3 S31: 0.0262 S32: -0.0153 S33: -0.0590
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 : A 153 A 161
REMARK 3 ORIGIN FOR THE GROUP (A): 37.2054 2.3289 42.6505
REMARK 3 T TENSOR
REMARK 3 T11: 0.0723 T22: 0.1474
REMARK 3 T33: 0.1146 T12: 0.0104
REMARK 3 T13: 0.0018 T23: -0.0022
REMARK 3 L TENSOR
REMARK 3 L11: 1.0499 L22: 2.5804
REMARK 3 L33: 4.4673 L12: -0.3865
REMARK 3 L13: 0.6312 L23: 0.1387
REMARK 3 S TENSOR
REMARK 3 S11: 0.0614 S12: 0.0183 S13: 0.0221
REMARK 3 S21: -0.0236 S22: -0.0690 S23: -0.0567
REMARK 3 S31: 0.0987 S32: 0.3426 S33: 0.0075
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 : A 162 A 177
REMARK 3 ORIGIN FOR THE GROUP (A): 35.6807 8.2077 51.0577
REMARK 3 T TENSOR
REMARK 3 T11: 0.1078 T22: 0.1399
REMARK 3 T33: 0.1349 T12: -0.0145
REMARK 3 T13: -0.0053 T23: -0.0059
REMARK 3 L TENSOR
REMARK 3 L11: 2.0806 L22: 1.4243
REMARK 3 L33: 5.6055 L12: 0.5120
REMARK 3 L13: -1.3982 L23: -0.5650
REMARK 3 S TENSOR
REMARK 3 S11: 0.0046 S12: -0.0019 S13: 0.1426
REMARK 3 S21: 0.0474 S22: 0.0151 S23: -0.1193
REMARK 3 S31: -0.2820 S32: 0.2030 S33: -0.0197
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 : A 178 A 195
REMARK 3 ORIGIN FOR THE GROUP (A): 24.1944 -9.8147 60.6182
REMARK 3 T TENSOR
REMARK 3 T11: 0.1498 T22: 0.1370
REMARK 3 T33: 0.1239 T12: 0.0158
REMARK 3 T13: 0.0010 T23: 0.0165
REMARK 3 L TENSOR
REMARK 3 L11: 1.7206 L22: 2.8036
REMARK 3 L33: 1.3008 L12: 1.1595
REMARK 3 L13: 0.7085 L23: 0.5143
REMARK 3 S TENSOR
REMARK 3 S11: 0.0448 S12: -0.1120 S13: -0.1423
REMARK 3 S21: 0.2042 S22: -0.0176 S23: -0.3312
REMARK 3 S31: 0.1054 S32: 0.2020 S33: -0.0272
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 : A 196 A 203
REMARK 3 ORIGIN FOR THE GROUP (A): 9.0245 -12.1290 47.0365
REMARK 3 T TENSOR
REMARK 3 T11: 0.1741 T22: 0.1564
REMARK 3 T33: 0.2101 T12: -0.0389
REMARK 3 T13: 0.0194 T23: -0.0447
REMARK 3 L TENSOR
REMARK 3 L11: 8.6976 L22: 1.1139
REMARK 3 L33: 4.4994 L12: -2.2542
REMARK 3 L13: 5.0329 L23: -1.9082
REMARK 3 S TENSOR
REMARK 3 S11: 0.0896 S12: 0.2541 S13: -0.4184
REMARK 3 S21: -0.1228 S22: -0.0167 S23: 0.2454
REMARK 3 S31: 0.3307 S32: -0.1673 S33: -0.0729
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 : A 204 A 229
REMARK 3 ORIGIN FOR THE GROUP (A): 17.2718 -5.1986 40.6965
REMARK 3 T TENSOR
REMARK 3 T11: 0.1223 T22: 0.0762
REMARK 3 T33: 0.0919 T12: -0.0076
REMARK 3 T13: -0.0025 T23: -0.0026
REMARK 3 L TENSOR
REMARK 3 L11: 3.2905 L22: 0.9875
REMARK 3 L33: 0.8874 L12: -1.1229
REMARK 3 L13: -0.4484 L23: 0.1361
REMARK 3 S TENSOR
REMARK 3 S11: -0.0026 S12: 0.0995 S13: -0.2040
REMARK 3 S21: -0.0453 S22: -0.0077 S23: 0.1172
REMARK 3 S31: 0.1027 S32: -0.0990 S33: 0.0102
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 : A 230 A 249
REMARK 3 ORIGIN FOR THE GROUP (A): 20.6560 0.0146 39.0655
REMARK 3 T TENSOR
REMARK 3 T11: 0.1356 T22: 0.0688
REMARK 3 T33: 0.1022 T12: 0.0112
REMARK 3 T13: 0.0042 T23: -0.0037
REMARK 3 L TENSOR
REMARK 3 L11: 2.0246 L22: 1.1837
REMARK 3 L33: 2.0522 L12: -0.1177
REMARK 3 L13: 0.9431 L23: 0.0135
REMARK 3 S TENSOR
REMARK 3 S11: 0.0185 S12: -0.0383 S13: -0.0219
REMARK 3 S21: -0.0147 S22: 0.0062 S23: 0.0155
REMARK 3 S31: 0.0121 S32: -0.0031 S33: -0.0246
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 : A 250 A 259
REMARK 3 ORIGIN FOR THE GROUP (A): 21.0558 10.3502 39.9915
REMARK 3 T TENSOR
REMARK 3 T11: 0.1506 T22: 0.0654
REMARK 3 T33: 0.1354 T12: -0.0088
REMARK 3 T13: -0.0005 T23: -0.0043
REMARK 3 L TENSOR
REMARK 3 L11: 6.7487 L22: 3.8079
REMARK 3 L33: 6.5905 L12: -2.0061
REMARK 3 L13: 0.3114 L23: -0.6623
REMARK 3 S TENSOR
REMARK 3 S11: 0.0769 S12: -0.0077 S13: 0.5437
REMARK 3 S21: 0.0599 S22: -0.0338 S23: -0.2370
REMARK 3 S31: -0.4705 S32: 0.2139 S33: -0.0430
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 : A 260 A 266
REMARK 3 ORIGIN FOR THE GROUP (A): 8.3648 10.6427 41.7400
REMARK 3 T TENSOR
REMARK 3 T11: 0.2217 T22: 0.2360
REMARK 3 T33: 0.4991 T12: 0.0790
REMARK 3 T13: 0.0796 T23: 0.0526
REMARK 3 L TENSOR
REMARK 3 L11: 4.4932 L22: 0.8624
REMARK 3 L33: 4.2226 L12: -0.8162
REMARK 3 L13: -2.3984 L23: 1.8609
REMARK 3 S TENSOR
REMARK 3 S11: 0.2453 S12: 0.2829 S13: 0.0510
REMARK 3 S21: -0.2431 S22: -0.3029 S23: 0.1437
REMARK 3 S31: -0.6097 S32: -0.6676 S33: 0.0576
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 : B 3 B 11
REMARK 3 ORIGIN FOR THE GROUP (A): 73.7150 -8.6340 67.9827
REMARK 3 T TENSOR
REMARK 3 T11: 0.1346 T22: 0.1550
REMARK 3 T33: 0.1293 T12: 0.0059
REMARK 3 T13: 0.0128 T23: 0.0109
REMARK 3 L TENSOR
REMARK 3 L11: 3.5935 L22: 7.8320
REMARK 3 L33: 6.1379 L12: -0.3914
REMARK 3 L13: 0.0880 L23: 0.6394
REMARK 3 S TENSOR
REMARK 3 S11: 0.0386 S12: -0.2499 S13: -0.1628
REMARK 3 S21: 0.5309 S22: 0.0698 S23: -0.3663
REMARK 3 S31: 0.2727 S32: 0.2608 S33: -0.1084
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 : B 12 B 36
REMARK 3 ORIGIN FOR THE GROUP (A): 71.7594 -7.9585 55.5644
REMARK 3 T TENSOR
REMARK 3 T11: 0.1327 T22: 0.1072
REMARK 3 T33: 0.1180 T12: -0.0034
REMARK 3 T13: -0.0007 T23: 0.0048
REMARK 3 L TENSOR
REMARK 3 L11: 2.2633 L22: 1.2820
REMARK 3 L33: 1.8122 L12: 0.0875
REMARK 3 L13: 0.3881 L23: -0.1430
REMARK 3 S TENSOR
REMARK 3 S11: 0.0035 S12: 0.0433 S13: -0.2473
REMARK 3 S21: 0.0038 S22: -0.0222 S23: 0.0343
REMARK 3 S31: 0.1519 S32: 0.0820 S33: 0.0187
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 : B 37 B 46
REMARK 3 ORIGIN FOR THE GROUP (A): 73.0243 -13.7312 47.3468
REMARK 3 T TENSOR
REMARK 3 T11: 0.2487 T22: 0.2656
REMARK 3 T33: 0.2382 T12: 0.0777
REMARK 3 T13: -0.0026 T23: -0.0101
REMARK 3 L TENSOR
REMARK 3 L11: 2.5263 L22: 1.2993
REMARK 3 L33: 1.3003 L12: 1.8115
REMARK 3 L13: 0.1045 L23: 0.0572
REMARK 3 S TENSOR
REMARK 3 S11: -0.0675 S12: 0.0798 S13: -0.5224
REMARK 3 S21: -0.0501 S22: 0.0444 S23: -0.3745
REMARK 3 S31: 0.3724 S32: 0.5327 S33: 0.0231
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 : B 47 B 72
REMARK 3 ORIGIN FOR THE GROUP (A): 72.4052 -1.2685 62.2934
REMARK 3 T TENSOR
REMARK 3 T11: 0.1067 T22: 0.1097
REMARK 3 T33: 0.1005 T12: 0.0015
REMARK 3 T13: -0.0114 T23: 0.0083
REMARK 3 L TENSOR
REMARK 3 L11: 1.1582 L22: 1.5016
REMARK 3 L33: 1.7059 L12: 0.1111
REMARK 3 L13: 0.0044 L23: 0.2169
REMARK 3 S TENSOR
REMARK 3 S11: 0.0368 S12: -0.0894 S13: 0.0637
REMARK 3 S21: 0.0655 S22: 0.0040 S23: 0.0142
REMARK 3 S31: -0.1146 S32: 0.0490 S33: -0.0408
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 : B 73 B 83
REMARK 3 ORIGIN FOR THE GROUP (A): 80.8636 -2.5081 64.3444
REMARK 3 T TENSOR
REMARK 3 T11: 0.1684 T22: 0.2530
REMARK 3 T33: 0.1747 T12: -0.0060
REMARK 3 T13: -0.0160 T23: -0.0531
REMARK 3 L TENSOR
REMARK 3 L11: 5.1324 L22: 8.9181
REMARK 3 L33: 0.2871 L12: -3.3608
REMARK 3 L13: 0.5191 L23: -1.4345
REMARK 3 S TENSOR
REMARK 3 S11: -0.0681 S12: -0.2640 S13: 0.1568
REMARK 3 S21: 0.2444 S22: 0.1043 S23: -0.2146
REMARK 3 S31: -0.0422 S32: 0.0834 S33: -0.0362
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 : B 84 B 89
REMARK 3 ORIGIN FOR THE GROUP (A): 86.8604 -6.5427 55.4858
REMARK 3 T TENSOR
REMARK 3 T11: 0.1177 T22: 0.1582
REMARK 3 T33: 0.1385 T12: 0.0150
REMARK 3 T13: 0.0025 T23: -0.0289
REMARK 3 L TENSOR
REMARK 3 L11: 4.3542 L22: 2.3664
REMARK 3 L33: 9.0281 L12: -0.0998
REMARK 3 L13: 5.5136 L23: -1.2113
REMARK 3 S TENSOR
REMARK 3 S11: -0.0695 S12: 0.0816 S13: -0.0050
REMARK 3 S21: -0.0428 S22: -0.0366 S23: -0.4683
REMARK 3 S31: 0.0050 S32: 0.4528 S33: 0.1060
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 : B 90 B 124
REMARK 3 ORIGIN FOR THE GROUP (A): 77.6697 4.3275 52.0619
REMARK 3 T TENSOR
REMARK 3 T11: 0.1191 T22: 0.1340
REMARK 3 T33: 0.0895 T12: -0.0194
REMARK 3 T13: 0.0136 T23: 0.0061
REMARK 3 L TENSOR
REMARK 3 L11: 1.7181 L22: 2.0348
REMARK 3 L33: 1.8082 L12: -0.7350
REMARK 3 L13: 0.1413 L23: 0.1706
REMARK 3 S TENSOR
REMARK 3 S11: 0.0021 S12: -0.0681 S13: 0.1885
REMARK 3 S21: 0.1109 S22: 0.0021 S23: -0.1753
REMARK 3 S31: -0.1196 S32: 0.2383 S33: -0.0042
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 : B 125 B 133
REMARK 3 ORIGIN FOR THE GROUP (A): 63.2289 14.9801 46.3006
REMARK 3 T TENSOR
REMARK 3 T11: 0.2536 T22: 0.1678
REMARK 3 T33: 0.2304 T12: 0.0345
REMARK 3 T13: -0.0149 T23: 0.0052
REMARK 3 L TENSOR
REMARK 3 L11: 1.2623 L22: 4.1529
REMARK 3 L33: 1.3938 L12: 1.5108
REMARK 3 L13: -0.8936 L23: 0.2653
REMARK 3 S TENSOR
REMARK 3 S11: 0.0878 S12: -0.0059 S13: 0.1151
REMARK 3 S21: -0.1810 S22: 0.0055 S23: 0.0918
REMARK 3 S31: -0.2357 S32: 0.0094 S33: -0.0933
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 : B 134 B 147
REMARK 3 ORIGIN FOR THE GROUP (A): 48.5970 -4.1532 42.4431
REMARK 3 T TENSOR
REMARK 3 T11: 0.1144 T22: 0.1884
REMARK 3 T33: 0.1698 T12: 0.0024
REMARK 3 T13: -0.0290 T23: -0.0014
REMARK 3 L TENSOR
REMARK 3 L11: 1.6350 L22: 1.9987
REMARK 3 L33: 3.1028 L12: 0.7917
REMARK 3 L13: -0.2080 L23: 0.4007
REMARK 3 S TENSOR
REMARK 3 S11: -0.0494 S12: 0.2164 S13: -0.2062
REMARK 3 S21: -0.2423 S22: 0.0418 S23: 0.1847
REMARK 3 S31: 0.3350 S32: -0.3831 S33: 0.0075
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 : B 148 B 169
REMARK 3 ORIGIN FOR THE GROUP (A): 53.3520 -3.5752 45.8712
REMARK 3 T TENSOR
REMARK 3 T11: 0.0564 T22: 0.1604
REMARK 3 T33: 0.0933 T12: -0.0127
REMARK 3 T13: -0.0187 T23: -0.0055
REMARK 3 L TENSOR
REMARK 3 L11: 3.1821 L22: 2.9244
REMARK 3 L33: 2.8917 L12: -0.7609
REMARK 3 L13: -0.8856 L23: -0.9715
REMARK 3 S TENSOR
REMARK 3 S11: 0.0253 S12: 0.0231 S13: -0.0242
REMARK 3 S21: 0.0263 S22: -0.0263 S23: -0.0105
REMARK 3 S31: 0.0391 S32: -0.1801 S33: 0.0010
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 : B 170 B 179
REMARK 3 ORIGIN FOR THE GROUP (A): 58.3464 -4.5531 56.8335
REMARK 3 T TENSOR
REMARK 3 T11: 0.1259 T22: 0.1367
REMARK 3 T33: 0.1565 T12: -0.0182
REMARK 3 T13: 0.0034 T23: 0.0066
REMARK 3 L TENSOR
REMARK 3 L11: 3.3832 L22: 0.6949
REMARK 3 L33: 7.3424 L12: -1.1299
REMARK 3 L13: -1.3976 L23: -0.0796
REMARK 3 S TENSOR
REMARK 3 S11: -0.0324 S12: -0.0295 S13: 0.0118
REMARK 3 S21: 0.0722 S22: 0.0796 S23: 0.0552
REMARK 3 S31: 0.0511 S32: -0.0575 S33: -0.0472
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 : B 180 B 184
REMARK 3 ORIGIN FOR THE GROUP (A): 61.5875 5.6960 65.8499
REMARK 3 T TENSOR
REMARK 3 T11: 0.1756 T22: 0.1591
REMARK 3 T33: 0.1383 T12: 0.0056
REMARK 3 T13: 0.0160 T23: -0.0276
REMARK 3 L TENSOR
REMARK 3 L11: 0.7635 L22: 3.1736
REMARK 3 L33: 2.9310 L12: 1.0923
REMARK 3 L13: -0.8783 L23: 0.4966
REMARK 3 S TENSOR
REMARK 3 S11: -0.0385 S12: 0.0428 S13: 0.0871
REMARK 3 S21: -0.0998 S22: -0.0443 S23: 0.2616
REMARK 3 S31: -0.0152 S32: -0.1646 S33: 0.0828
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 : B 185 B 195
REMARK 3 ORIGIN FOR THE GROUP (A): 69.8878 12.6890 61.4699
REMARK 3 T TENSOR
REMARK 3 T11: 0.1837 T22: 0.0695
REMARK 3 T33: 0.1080 T12: 0.0076
REMARK 3 T13: -0.0154 T23: -0.0128
REMARK 3 L TENSOR
REMARK 3 L11: 8.6060 L22: 3.5689
REMARK 3 L33: 6.4465 L12: 2.1018
REMARK 3 L13: -4.6294 L23: -1.8369
REMARK 3 S TENSOR
REMARK 3 S11: 0.1378 S12: -0.2417 S13: 0.4382
REMARK 3 S21: 0.0939 S22: -0.0775 S23: 0.0293
REMARK 3 S31: -0.4137 S32: 0.0330 S33: -0.0603
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 : B 196 B 200
REMARK 3 ORIGIN FOR THE GROUP (A): 79.7461 15.7002 52.4295
REMARK 3 T TENSOR
REMARK 3 T11: 0.2646 T22: 0.2031
REMARK 3 T33: 0.2061 T12: -0.0205
REMARK 3 T13: -0.0110 T23: -0.0004
REMARK 3 L TENSOR
REMARK 3 L11: 7.4907 L22: 2.8766
REMARK 3 L33: 1.0160 L12: -0.4704
REMARK 3 L13: -1.6036 L23: -0.2578
REMARK 3 S TENSOR
REMARK 3 S11: -0.0109 S12: -0.1660 S13: 0.4521
REMARK 3 S21: 0.0507 S22: 0.0396 S23: -0.1051
REMARK 3 S31: -0.3128 S32: 0.1271 S33: -0.0287
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 : B 201 B 226
REMARK 3 ORIGIN FOR THE GROUP (A): 74.7496 8.5713 42.9355
REMARK 3 T TENSOR
REMARK 3 T11: 0.1422 T22: 0.1240
REMARK 3 T33: 0.0994 T12: -0.0175
REMARK 3 T13: 0.0147 T23: 0.0175
REMARK 3 L TENSOR
REMARK 3 L11: 3.4196 L22: 1.1179
REMARK 3 L33: 1.8132 L12: -0.9638
REMARK 3 L13: 0.1174 L23: -0.0064
REMARK 3 S TENSOR
REMARK 3 S11: -0.0312 S12: 0.0036 S13: 0.2462
REMARK 3 S21: 0.0121 S22: -0.0063 S23: -0.1492
REMARK 3 S31: -0.2037 S32: 0.1894 S33: 0.0375
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 : B 227 B 231
REMARK 3 ORIGIN FOR THE GROUP (A): 81.7886 11.4214 40.9559
REMARK 3 T TENSOR
REMARK 3 T11: 0.3413 T22: 0.2945
REMARK 3 T33: 0.2891 T12: -0.0098
REMARK 3 T13: -0.0327 T23: 0.0670
REMARK 3 L TENSOR
REMARK 3 L11: 5.0486 L22: 6.0943
REMARK 3 L33: 0.8040 L12: -3.9449
REMARK 3 L13: 0.1679 L23: -0.2778
REMARK 3 S TENSOR
REMARK 3 S11: 0.0558 S12: 0.4536 S13: 0.4300
REMARK 3 S21: -0.3718 S22: -0.1352 S23: 0.0046
REMARK 3 S31: -0.4313 S32: -0.0614 S33: 0.0794
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 : B 232 B 250
REMARK 3 ORIGIN FOR THE GROUP (A): 69.0080 2.1054 39.1904
REMARK 3 T TENSOR
REMARK 3 T11: 0.1368 T22: 0.1316
REMARK 3 T33: 0.1026 T12: 0.0166
REMARK 3 T13: 0.0057 T23: -0.0018
REMARK 3 L TENSOR
REMARK 3 L11: 1.5213 L22: 1.5634
REMARK 3 L33: 1.9717 L12: 0.0224
REMARK 3 L13: -0.8372 L23: -0.2934
REMARK 3 S TENSOR
REMARK 3 S11: 0.0634 S12: 0.1108 S13: -0.0144
REMARK 3 S21: -0.0523 S22: -0.0341 S23: 0.0578
REMARK 3 S31: -0.0150 S32: -0.0715 S33: -0.0292
REMARK 3
REMARK 3 TLS GROUP : 36
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 251 B 264
REMARK 3 ORIGIN FOR THE GROUP (A): 75.3480 -7.1966 39.4266
REMARK 3 T TENSOR
REMARK 3 T11: 0.1642 T22: 0.1210
REMARK 3 T33: 0.0984 T12: 0.0056
REMARK 3 T13: 0.0021 T23: 0.0028
REMARK 3 L TENSOR
REMARK 3 L11: 6.4778 L22: 1.8810
REMARK 3 L33: 4.4969 L12: -2.3221
REMARK 3 L13: 1.1002 L23: -0.4197
REMARK 3 S TENSOR
REMARK 3 S11: 0.1299 S12: 0.1358 S13: -0.1962
REMARK 3 S21: -0.2329 S22: -0.0323 S23: 0.0657
REMARK 3 S31: 0.3484 S32: 0.2252 S33: -0.0976
REMARK 3
REMARK 3 TLS GROUP : 37
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 1 C 5
REMARK 3 ORIGIN FOR THE GROUP (A): 22.4353 18.5009 3.2270
REMARK 3 T TENSOR
REMARK 3 T11: 0.1841 T22: 0.1150
REMARK 3 T33: 0.1188 T12: -0.0371
REMARK 3 T13: 0.0021 T23: 0.0239
REMARK 3 L TENSOR
REMARK 3 L11: 2.7764 L22: 6.4593
REMARK 3 L33: 3.5079 L12: 2.1054
REMARK 3 L13: 0.9989 L23: 3.5783
REMARK 3 S TENSOR
REMARK 3 S11: -0.2714 S12: 0.1937 S13: 0.0562
REMARK 3 S21: -0.2810 S22: 0.2240 S23: 0.2467
REMARK 3 S31: -0.3168 S32: 0.2561 S33: 0.0473
REMARK 3
REMARK 3 TLS GROUP : 38
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 6 C 35
REMARK 3 ORIGIN FOR THE GROUP (A): 20.1550 11.1713 9.4143
REMARK 3 T TENSOR
REMARK 3 T11: 0.1416 T22: 0.0841
REMARK 3 T33: 0.0976 T12: 0.0000
REMARK 3 T13: 0.0110 T23: 0.0027
REMARK 3 L TENSOR
REMARK 3 L11: 2.3587 L22: 1.8974
REMARK 3 L33: 1.7662 L12: 0.1990
REMARK 3 L13: 0.4222 L23: -0.4668
REMARK 3 S TENSOR
REMARK 3 S11: -0.0010 S12: 0.0865 S13: 0.0800
REMARK 3 S21: -0.1319 S22: -0.0026 S23: -0.0576
REMARK 3 S31: -0.0726 S32: 0.1411 S33: 0.0036
REMARK 3
REMARK 3 TLS GROUP : 39
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 36 C 46
REMARK 3 ORIGIN FOR THE GROUP (A): 20.8334 17.0980 20.5346
REMARK 3 T TENSOR
REMARK 3 T11: 0.3096 T22: 0.2314
REMARK 3 T33: 0.2612 T12: -0.0716
REMARK 3 T13: -0.0951 T23: 0.0219
REMARK 3 L TENSOR
REMARK 3 L11: 9.8126 L22: 0.4949
REMARK 3 L33: 0.6567 L12: -0.8913
REMARK 3 L13: -1.4634 L23: -0.1630
REMARK 3 S TENSOR
REMARK 3 S11: -0.0004 S12: -0.7008 S13: 0.5941
REMARK 3 S21: 0.2414 S22: 0.0021 S23: -0.2735
REMARK 3 S31: -0.2137 S32: 0.2977 S33: -0.0017
REMARK 3
REMARK 3 TLS GROUP : 40
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 47 C 83
REMARK 3 ORIGIN FOR THE GROUP (A): 20.0754 4.9718 5.0955
REMARK 3 T TENSOR
REMARK 3 T11: 0.1247 T22: 0.0840
REMARK 3 T33: 0.0736 T12: 0.0106
REMARK 3 T13: 0.0085 T23: -0.0010
REMARK 3 L TENSOR
REMARK 3 L11: 1.1823 L22: 1.8874
REMARK 3 L33: 1.3389 L12: 0.5754
REMARK 3 L13: 0.3999 L23: 0.3389
REMARK 3 S TENSOR
REMARK 3 S11: 0.0585 S12: 0.1274 S13: -0.0897
REMARK 3 S21: -0.1284 S22: -0.0038 S23: -0.0424
REMARK 3 S31: 0.1220 S32: 0.0885 S33: -0.0547
REMARK 3
REMARK 3 TLS GROUP : 41
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 84 C 90
REMARK 3 ORIGIN FOR THE GROUP (A): 31.6745 4.6102 13.0915
REMARK 3 T TENSOR
REMARK 3 T11: 0.1424 T22: 0.2059
REMARK 3 T33: 0.2136 T12: 0.0246
REMARK 3 T13: -0.0313 T23: -0.0377
REMARK 3 L TENSOR
REMARK 3 L11: 5.7711 L22: 2.8250
REMARK 3 L33: 5.2797 L12: -0.3669
REMARK 3 L13: -5.4170 L23: -0.3791
REMARK 3 S TENSOR
REMARK 3 S11: -0.1805 S12: -0.0388 S13: -0.1752
REMARK 3 S21: -0.0197 S22: -0.0425 S23: -0.2907
REMARK 3 S31: 0.1943 S32: 0.0852 S33: 0.2230
REMARK 3
REMARK 3 TLS GROUP : 42
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 91 C 120
REMARK 3 ORIGIN FOR THE GROUP (A): 21.2048 -0.7957 15.7922
REMARK 3 T TENSOR
REMARK 3 T11: 0.1562 T22: 0.1007
REMARK 3 T33: 0.1186 T12: 0.0135
REMARK 3 T13: 0.0012 T23: -0.0046
REMARK 3 L TENSOR
REMARK 3 L11: 1.6138 L22: 1.3140
REMARK 3 L33: 1.8689 L12: 0.8155
REMARK 3 L13: 0.8499 L23: -0.5448
REMARK 3 S TENSOR
REMARK 3 S11: 0.0360 S12: 0.1362 S13: -0.2440
REMARK 3 S21: -0.1756 S22: -0.0109 S23: -0.1289
REMARK 3 S31: 0.2337 S32: 0.1964 S33: -0.0250
REMARK 3
REMARK 3 TLS GROUP : 43
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 121 C 139
REMARK 3 ORIGIN FOR THE GROUP (A): 2.4929 -0.0033 24.2169
REMARK 3 T TENSOR
REMARK 3 T11: 0.1004 T22: 0.1705
REMARK 3 T33: 0.1378 T12: -0.0355
REMARK 3 T13: -0.0148 T23: 0.0456
REMARK 3 L TENSOR
REMARK 3 L11: 2.2564 L22: 2.3232
REMARK 3 L33: 2.7881 L12: -1.3181
REMARK 3 L13: -0.7669 L23: 0.8112
REMARK 3 S TENSOR
REMARK 3 S11: -0.0115 S12: -0.0102 S13: -0.1296
REMARK 3 S21: 0.1182 S22: 0.0012 S23: 0.1956
REMARK 3 S31: 0.1427 S32: -0.3042 S33: 0.0103
REMARK 3
REMARK 3 TLS GROUP : 44
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 140 C 145
REMARK 3 ORIGIN FOR THE GROUP (A): -5.1443 22.6568 22.0237
REMARK 3 T TENSOR
REMARK 3 T11: 0.1005 T22: 0.1895
REMARK 3 T33: 0.1489 T12: 0.0017
REMARK 3 T13: 0.0087 T23: 0.0104
REMARK 3 L TENSOR
REMARK 3 L11: 2.7366 L22: 5.2300
REMARK 3 L33: 7.5852 L12: -0.7162
REMARK 3 L13: -1.4854 L23: -2.3415
REMARK 3 S TENSOR
REMARK 3 S11: -0.0975 S12: -0.0826 S13: 0.1370
REMARK 3 S21: 0.1469 S22: 0.2851 S23: 0.4182
REMARK 3 S31: -0.1221 S32: -0.6881 S33: -0.1876
REMARK 3
REMARK 3 TLS GROUP : 45
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 146 C 164
REMARK 3 ORIGIN FOR THE GROUP (A): -0.9009 14.7271 21.7453
REMARK 3 T TENSOR
REMARK 3 T11: 0.0975 T22: 0.1553
REMARK 3 T33: 0.1080 T12: 0.0553
REMARK 3 T13: 0.0395 T23: 0.0060
REMARK 3 L TENSOR
REMARK 3 L11: 3.3191 L22: 1.5059
REMARK 3 L33: 3.7259 L12: 0.3307
REMARK 3 L13: 2.1261 L23: -1.1648
REMARK 3 S TENSOR
REMARK 3 S11: -0.0710 S12: -0.1382 S13: 0.0614
REMARK 3 S21: -0.0228 S22: 0.0311 S23: 0.0128
REMARK 3 S31: -0.1245 S32: -0.2318 S33: 0.0400
REMARK 3
REMARK 3 TLS GROUP : 46
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 165 C 178
REMARK 3 ORIGIN FOR THE GROUP (A): 4.9042 16.8746 15.3501
REMARK 3 T TENSOR
REMARK 3 T11: 0.1375 T22: 0.0961
REMARK 3 T33: 0.1342 T12: 0.0354
REMARK 3 T13: 0.0019 T23: 0.0250
REMARK 3 L TENSOR
REMARK 3 L11: 4.3860 L22: 1.6133
REMARK 3 L33: 3.0764 L12: -0.0508
REMARK 3 L13: -0.3809 L23: -0.2841
REMARK 3 S TENSOR
REMARK 3 S11: 0.0148 S12: -0.1192 S13: 0.2434
REMARK 3 S21: -0.0389 S22: 0.0373 S23: 0.0326
REMARK 3 S31: -0.2966 S32: -0.1007 S33: -0.0521
REMARK 3
REMARK 3 TLS GROUP : 47
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 179 C 190
REMARK 3 ORIGIN FOR THE GROUP (A): 4.7223 0.6240 3.5406
REMARK 3 T TENSOR
REMARK 3 T11: 0.1252 T22: 0.1247
REMARK 3 T33: 0.1425 T12: -0.0273
REMARK 3 T13: -0.0312 T23: -0.0113
REMARK 3 L TENSOR
REMARK 3 L11: 1.8826 L22: 6.5420
REMARK 3 L33: 2.6997 L12: -1.1516
REMARK 3 L13: 1.2608 L23: -0.7925
REMARK 3 S TENSOR
REMARK 3 S11: 0.0911 S12: 0.0185 S13: -0.1009
REMARK 3 S21: 0.0583 S22: -0.0904 S23: 0.4451
REMARK 3 S31: 0.1741 S32: -0.2619 S33: -0.0006
REMARK 3
REMARK 3 TLS GROUP : 48
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 191 C 196
REMARK 3 ORIGIN FOR THE GROUP (A): 14.1066 -9.1775 9.8509
REMARK 3 T TENSOR
REMARK 3 T11: 0.2366 T22: 0.1410
REMARK 3 T33: 0.2335 T12: -0.0054
REMARK 3 T13: -0.0098 T23: 0.0479
REMARK 3 L TENSOR
REMARK 3 L11: 1.3666 L22: 7.0508
REMARK 3 L33: 6.8552 L12: -0.3059
REMARK 3 L13: 0.8955 L23: 1.1451
REMARK 3 S TENSOR
REMARK 3 S11: 0.0159 S12: -0.1506 S13: -0.4287
REMARK 3 S21: -0.1364 S22: 0.0083 S23: -0.2922
REMARK 3 S31: 0.4523 S32: 0.5361 S33: -0.0242
REMARK 3
REMARK 3 TLS GROUP : 49
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 197 C 208
REMARK 3 ORIGIN FOR THE GROUP (A): 23.5142 -8.9526 19.9407
REMARK 3 T TENSOR
REMARK 3 T11: 0.1693 T22: 0.1137
REMARK 3 T33: 0.1600 T12: 0.0271
REMARK 3 T13: -0.0113 T23: -0.0005
REMARK 3 L TENSOR
REMARK 3 L11: 2.8111 L22: 5.2110
REMARK 3 L33: 3.6637 L12: 1.2807
REMARK 3 L13: 1.6073 L23: 1.8507
REMARK 3 S TENSOR
REMARK 3 S11: 0.1234 S12: 0.1006 S13: -0.3910
REMARK 3 S21: -0.0935 S22: -0.0330 S23: 0.1906
REMARK 3 S31: 0.5076 S32: -0.0068 S33: -0.0903
REMARK 3
REMARK 3 TLS GROUP : 50
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 209 C 222
REMARK 3 ORIGIN FOR THE GROUP (A): 9.2400 -0.8085 26.8172
REMARK 3 T TENSOR
REMARK 3 T11: 0.1295 T22: 0.1110
REMARK 3 T33: 0.1258 T12: -0.0077
REMARK 3 T13: -0.0015 T23: 0.0180
REMARK 3 L TENSOR
REMARK 3 L11: 3.7094 L22: 0.1449
REMARK 3 L33: 1.9393 L12: -0.3545
REMARK 3 L13: -0.3824 L23: 0.2338
REMARK 3 S TENSOR
REMARK 3 S11: 0.0208 S12: -0.0870 S13: -0.0476
REMARK 3 S21: 0.0352 S22: 0.0003 S23: 0.1034
REMARK 3 S31: 0.0623 S32: -0.2380 S33: -0.0211
REMARK 3
REMARK 3 TLS GROUP : 51
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 223 C 231
REMARK 3 ORIGIN FOR THE GROUP (A): 17.4312 -9.0513 26.6147
REMARK 3 T TENSOR
REMARK 3 T11: 0.2091 T22: 0.1334
REMARK 3 T33: 0.1646 T12: 0.0342
REMARK 3 T13: -0.0413 T23: -0.0153
REMARK 3 L TENSOR
REMARK 3 L11: 8.5550 L22: 0.1210
REMARK 3 L33: 0.7422 L12: -0.6055
REMARK 3 L13: -1.2910 L23: -0.1152
REMARK 3 S TENSOR
REMARK 3 S11: 0.0588 S12: -0.2961 S13: -0.6288
REMARK 3 S21: -0.1159 S22: -0.0317 S23: 0.0906
REMARK 3 S31: 0.2856 S32: 0.1970 S33: -0.0271
REMARK 3
REMARK 3 TLS GROUP : 52
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 232 C 244
REMARK 3 ORIGIN FOR THE GROUP (A): 14.8066 1.2265 30.0370
REMARK 3 T TENSOR
REMARK 3 T11: 0.1404 T22: 0.1119
REMARK 3 T33: 0.1171 T12: -0.0269
REMARK 3 T13: -0.0097 T23: 0.0039
REMARK 3 L TENSOR
REMARK 3 L11: 2.9077 L22: 1.5477
REMARK 3 L33: 2.5294 L12: -0.1884
REMARK 3 L13: 0.9287 L23: -0.8923
REMARK 3 S TENSOR
REMARK 3 S11: 0.0149 S12: -0.0070 S13: -0.0066
REMARK 3 S21: 0.0666 S22: 0.0127 S23: 0.0855
REMARK 3 S31: 0.0106 S32: -0.1165 S33: -0.0276
REMARK 3
REMARK 3 TLS GROUP : 53
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 245 C 256
REMARK 3 ORIGIN FOR THE GROUP (A): 12.8049 11.7219 27.3780
REMARK 3 T TENSOR
REMARK 3 T11: 0.1553 T22: 0.1184
REMARK 3 T33: 0.1217 T12: 0.0050
REMARK 3 T13: 0.0143 T23: 0.0041
REMARK 3 L TENSOR
REMARK 3 L11: 9.8818 L22: 1.0589
REMARK 3 L33: 2.2592 L12: 0.8719
REMARK 3 L13: 4.0493 L23: 0.7148
REMARK 3 S TENSOR
REMARK 3 S11: -0.0673 S12: -0.1246 S13: 0.2390
REMARK 3 S21: 0.0360 S22: 0.0080 S23: 0.0497
REMARK 3 S31: -0.2452 S32: -0.1011 S33: 0.0593
REMARK 3
REMARK 3 TLS GROUP : 54
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 257 C 266
REMARK 3 ORIGIN FOR THE GROUP (A): 27.2276 7.9768 26.9797
REMARK 3 T TENSOR
REMARK 3 T11: 0.1350 T22: 0.1231
REMARK 3 T33: 0.1461 T12: -0.0288
REMARK 3 T13: -0.0142 T23: -0.0182
REMARK 3 L TENSOR
REMARK 3 L11: 5.1027 L22: 2.4389
REMARK 3 L33: 5.8206 L12: 0.7424
REMARK 3 L13: -2.5266 L23: -2.0220
REMARK 3 S TENSOR
REMARK 3 S11: 0.1203 S12: -0.1933 S13: -0.0180
REMARK 3 S21: 0.1243 S22: -0.1026 S23: -0.4023
REMARK 3 S31: -0.1932 S32: 0.4356 S33: -0.0177
REMARK 3
REMARK 3 TLS GROUP : 55
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 3 D 10
REMARK 3 ORIGIN FOR THE GROUP (A): 71.9799 -0.2298 -1.4589
REMARK 3 T TENSOR
REMARK 3 T11: 0.2114 T22: 0.2510
REMARK 3 T33: 0.1289 T12: -0.0084
REMARK 3 T13: -0.0288 T23: 0.0063
REMARK 3 L TENSOR
REMARK 3 L11: 7.4021 L22: 2.3740
REMARK 3 L33: 6.3234 L12: 0.8907
REMARK 3 L13: -0.4744 L23: 0.7053
REMARK 3 S TENSOR
REMARK 3 S11: -0.0082 S12: 0.3441 S13: -0.0370
REMARK 3 S21: -0.5693 S22: 0.0745 S23: 0.1224
REMARK 3 S31: 0.0821 S32: -0.2794 S33: -0.0663
REMARK 3
REMARK 3 TLS GROUP : 56
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 11 D 38
REMARK 3 ORIGIN FOR THE GROUP (A): 73.9794 -3.3897 11.4747
REMARK 3 T TENSOR
REMARK 3 T11: 0.1436 T22: 0.1249
REMARK 3 T33: 0.1018 T12: 0.0050
REMARK 3 T13: -0.0018 T23: -0.0053
REMARK 3 L TENSOR
REMARK 3 L11: 1.3391 L22: 1.3512
REMARK 3 L33: 1.9035 L12: -0.2359
REMARK 3 L13: -0.9449 L23: -0.2391
REMARK 3 S TENSOR
REMARK 3 S11: -0.0572 S12: 0.1226 S13: -0.1864
REMARK 3 S21: -0.0739 S22: 0.0265 S23: 0.0620
REMARK 3 S31: 0.1899 S32: -0.2018 S33: 0.0307
REMARK 3
REMARK 3 TLS GROUP : 57
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 39 D 48
REMARK 3 ORIGIN FOR THE GROUP (A): 66.9967 -9.0315 16.7063
REMARK 3 T TENSOR
REMARK 3 T11: 0.2660 T22: 0.2215
REMARK 3 T33: 0.2025 T12: -0.0349
REMARK 3 T13: 0.0053 T23: -0.0054
REMARK 3 L TENSOR
REMARK 3 L11: 7.0620 L22: 4.1199
REMARK 3 L33: 1.2612 L12: -2.4852
REMARK 3 L13: -1.4315 L23: 0.2449
REMARK 3 S TENSOR
REMARK 3 S11: -0.1873 S12: -0.3672 S13: -0.3966
REMARK 3 S21: 0.3625 S22: 0.0875 S23: 0.0575
REMARK 3 S31: 0.2966 S32: -0.0061 S33: 0.0998
REMARK 3
REMARK 3 TLS GROUP : 58
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 49 D 72
REMARK 3 ORIGIN FOR THE GROUP (A): 77.6933 5.9138 4.8558
REMARK 3 T TENSOR
REMARK 3 T11: 0.1308 T22: 0.1164
REMARK 3 T33: 0.0910 T12: 0.0149
REMARK 3 T13: 0.0097 T23: 0.0105
REMARK 3 L TENSOR
REMARK 3 L11: 0.3771 L22: 1.0410
REMARK 3 L33: 0.6902 L12: -0.0300
REMARK 3 L13: -0.0296 L23: -0.0063
REMARK 3 S TENSOR
REMARK 3 S11: 0.0675 S12: 0.0554 S13: 0.0270
REMARK 3 S21: 0.0035 S22: -0.0095 S23: -0.0463
REMARK 3 S31: -0.0943 S32: -0.0309 S33: -0.0580
REMARK 3
REMARK 3 TLS GROUP : 59
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 73 D 82
REMARK 3 ORIGIN FOR THE GROUP (A): 68.4096 7.9987 3.5008
REMARK 3 T TENSOR
REMARK 3 T11: 0.1973 T22: 0.2876
REMARK 3 T33: 0.1681 T12: 0.0239
REMARK 3 T13: -0.0043 T23: 0.0564
REMARK 3 L TENSOR
REMARK 3 L11: 6.8187 L22: 7.4929
REMARK 3 L33: 1.3545 L12: 4.8000
REMARK 3 L13: 1.9982 L23: 3.1598
REMARK 3 S TENSOR
REMARK 3 S11: -0.0608 S12: 0.2604 S13: 0.2913
REMARK 3 S21: -0.2829 S22: -0.0693 S23: 0.3786
REMARK 3 S31: -0.1338 S32: -0.1035 S33: 0.1302
REMARK 3
REMARK 3 TLS GROUP : 60
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 83 D 88
REMARK 3 ORIGIN FOR THE GROUP (A): 59.9791 3.8708 9.9986
REMARK 3 T TENSOR
REMARK 3 T11: 0.1907 T22: 0.2741
REMARK 3 T33: 0.2183 T12: -0.0216
REMARK 3 T13: 0.0118 T23: -0.0149
REMARK 3 L TENSOR
REMARK 3 L11: 1.4232 L22: 5.4427
REMARK 3 L33: 10.2588 L12: -1.1525
REMARK 3 L13: 3.1649 L23: 1.1795
REMARK 3 S TENSOR
REMARK 3 S11: -0.0189 S12: -0.0392 S13: -0.0997
REMARK 3 S21: 0.0739 S22: -0.0855 S23: 0.4481
REMARK 3 S31: 0.0901 S32: -0.3382 S33: 0.1044
REMARK 3
REMARK 3 TLS GROUP : 61
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 89 D 119
REMARK 3 ORIGIN FOR THE GROUP (A): 70.8948 8.4721 16.7867
REMARK 3 T TENSOR
REMARK 3 T11: 0.1511 T22: 0.1480
REMARK 3 T33: 0.1012 T12: 0.0339
REMARK 3 T13: 0.0144 T23: 0.0132
REMARK 3 L TENSOR
REMARK 3 L11: 2.1435 L22: 1.0166
REMARK 3 L33: 1.5707 L12: 0.5438
REMARK 3 L13: -0.2370 L23: 0.1019
REMARK 3 S TENSOR
REMARK 3 S11: 0.0138 S12: 0.0746 S13: 0.2383
REMARK 3 S21: -0.1091 S22: 0.0006 S23: 0.1669
REMARK 3 S31: -0.2082 S32: -0.2620 S33: -0.0144
REMARK 3
REMARK 3 TLS GROUP : 62
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 120 D 126
REMARK 3 ORIGIN FOR THE GROUP (A): 84.9311 15.7558 19.5065
REMARK 3 T TENSOR
REMARK 3 T11: 0.2371 T22: 0.2183
REMARK 3 T33: 0.1811 T12: -0.0375
REMARK 3 T13: 0.0426 T23: -0.0304
REMARK 3 L TENSOR
REMARK 3 L11: 3.8388 L22: 9.3225
REMARK 3 L33: 3.0298 L12: 2.0643
REMARK 3 L13: 1.6408 L23: 0.8275
REMARK 3 S TENSOR
REMARK 3 S11: 0.1564 S12: -0.1390 S13: 0.4323
REMARK 3 S21: 0.0617 S22: -0.1382 S23: -0.3011
REMARK 3 S31: -0.4314 S32: 0.4123 S33: -0.0182
REMARK 3
REMARK 3 TLS GROUP : 63
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 127 D 145
REMARK 3 ORIGIN FOR THE GROUP (A): 93.5818 -2.3427 26.0522
REMARK 3 T TENSOR
REMARK 3 T11: 0.1205 T22: 0.2329
REMARK 3 T33: 0.1461 T12: -0.0091
REMARK 3 T13: 0.0061 T23: 0.0135
REMARK 3 L TENSOR
REMARK 3 L11: 1.9709 L22: 3.5906
REMARK 3 L33: 2.7137 L12: -1.0701
REMARK 3 L13: -0.0538 L23: 0.9586
REMARK 3 S TENSOR
REMARK 3 S11: -0.0736 S12: -0.1398 S13: -0.0930
REMARK 3 S21: 0.1783 S22: 0.1320 S23: -0.1467
REMARK 3 S31: 0.1986 S32: 0.2421 S33: -0.0585
REMARK 3
REMARK 3 TLS GROUP : 64
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 146 D 165
REMARK 3 ORIGIN FOR THE GROUP (A): 93.7638 -7.0171 20.8607
REMARK 3 T TENSOR
REMARK 3 T11: 0.1234 T22: 0.1850
REMARK 3 T33: 0.1269 T12: 0.0663
REMARK 3 T13: -0.0178 T23: 0.0248
REMARK 3 L TENSOR
REMARK 3 L11: 3.6232 L22: 2.0864
REMARK 3 L33: 6.4646 L12: 1.1577
REMARK 3 L13: -2.2750 L23: 1.1879
REMARK 3 S TENSOR
REMARK 3 S11: -0.0521 S12: -0.1332 S13: -0.1442
REMARK 3 S21: -0.0500 S22: -0.0121 S23: 0.0443
REMARK 3 S31: 0.2449 S32: 0.2016 S33: 0.0642
REMARK 3
REMARK 3 TLS GROUP : 65
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 166 D 179
REMARK 3 ORIGIN FOR THE GROUP (A): 88.0302 -6.5882 12.7096
REMARK 3 T TENSOR
REMARK 3 T11: 0.1333 T22: 0.1243
REMARK 3 T33: 0.1283 T12: 0.0249
REMARK 3 T13: 0.0095 T23: -0.0204
REMARK 3 L TENSOR
REMARK 3 L11: 2.7752 L22: 2.6051
REMARK 3 L33: 8.0696 L12: -0.5471
REMARK 3 L13: 0.6400 L23: -2.5238
REMARK 3 S TENSOR
REMARK 3 S11: -0.0257 S12: -0.0720 S13: -0.0366
REMARK 3 S21: -0.0495 S22: -0.0327 S23: -0.0405
REMARK 3 S31: 0.0788 S32: 0.1044 S33: 0.0584
REMARK 3
REMARK 3 TLS GROUP : 66
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 180 D 192
REMARK 3 ORIGIN FOR THE GROUP (A): 87.8314 11.7646 6.3701
REMARK 3 T TENSOR
REMARK 3 T11: 0.1713 T22: 0.1381
REMARK 3 T33: 0.1467 T12: -0.0130
REMARK 3 T13: 0.0089 T23: 0.0149
REMARK 3 L TENSOR
REMARK 3 L11: 1.9304 L22: 7.2640
REMARK 3 L33: 6.5298 L12: 0.5298
REMARK 3 L13: -0.7390 L23: 2.5656
REMARK 3 S TENSOR
REMARK 3 S11: -0.0056 S12: -0.1012 S13: -0.1641
REMARK 3 S21: -0.0910 S22: -0.0088 S23: -0.2782
REMARK 3 S31: -0.0948 S32: 0.4371 S33: 0.0144
REMARK 3
REMARK 3 TLS GROUP : 67
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 193 D 198
REMARK 3 ORIGIN FOR THE GROUP (A): 75.9777 21.6733 15.0628
REMARK 3 T TENSOR
REMARK 3 T11: 0.3050 T22: 0.2653
REMARK 3 T33: 0.3443 T12: 0.0606
REMARK 3 T13: -0.0501 T23: -0.1027
REMARK 3 L TENSOR
REMARK 3 L11: 2.9472 L22: 6.3058
REMARK 3 L33: 2.2269 L12: 0.9080
REMARK 3 L13: -0.9080 L23: -3.5749
REMARK 3 S TENSOR
REMARK 3 S11: -0.1657 S12: -0.0698 S13: 0.7117
REMARK 3 S21: 0.3569 S22: 0.1392 S23: -0.0271
REMARK 3 S31: -0.2513 S32: -0.2332 S33: 0.0264
REMARK 3
REMARK 3 TLS GROUP : 68
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 199 D 221
REMARK 3 ORIGIN FOR THE GROUP (A): 75.6281 10.1359 25.7762
REMARK 3 T TENSOR
REMARK 3 T11: 0.1823 T22: 0.1513
REMARK 3 T33: 0.0946 T12: 0.0201
REMARK 3 T13: 0.0131 T23: -0.0127
REMARK 3 L TENSOR
REMARK 3 L11: 3.5204 L22: 0.9003
REMARK 3 L33: 1.3487 L12: 0.0038
REMARK 3 L13: 0.0331 L23: -0.2058
REMARK 3 S TENSOR
REMARK 3 S11: 0.0181 S12: 0.1586 S13: 0.3027
REMARK 3 S21: -0.0841 S22: -0.0375 S23: 0.0969
REMARK 3 S31: -0.3101 S32: -0.1488 S33: 0.0194
REMARK 3
REMARK 3 TLS GROUP : 69
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 222 D 229
REMARK 3 ORIGIN FOR THE GROUP (A): 76.6419 14.1342 30.0023
REMARK 3 T TENSOR
REMARK 3 T11: 0.2021 T22: 0.1749
REMARK 3 T33: 0.1583 T12: 0.0019
REMARK 3 T13: -0.0051 T23: -0.0023
REMARK 3 L TENSOR
REMARK 3 L11: 8.6418 L22: 5.8054
REMARK 3 L33: 4.9861 L12: -0.0545
REMARK 3 L13: -1.2400 L23: -0.6104
REMARK 3 S TENSOR
REMARK 3 S11: 0.0523 S12: -0.3598 S13: 0.3335
REMARK 3 S21: 0.2631 S22: -0.0192 S23: 0.2798
REMARK 3 S31: -0.3394 S32: -0.2660 S33: -0.0331
REMARK 3
REMARK 3 TLS GROUP : 70
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 230 D 246
REMARK 3 ORIGIN FOR THE GROUP (A): 76.8802 5.0216 29.7032
REMARK 3 T TENSOR
REMARK 3 T11: 0.1487 T22: 0.1310
REMARK 3 T33: 0.0927 T12: 0.0012
REMARK 3 T13: 0.0173 T23: 0.0114
REMARK 3 L TENSOR
REMARK 3 L11: 5.2076 L22: 1.2179
REMARK 3 L33: 2.0874 L12: -0.8560
REMARK 3 L13: -0.4032 L23: 0.4313
REMARK 3 S TENSOR
REMARK 3 S11: 0.0193 S12: -0.0438 S13: 0.2801
REMARK 3 S21: -0.0187 S22: -0.0094 S23: -0.0691
REMARK 3 S31: -0.1535 S32: -0.0435 S33: -0.0100
REMARK 3
REMARK 3 TLS GROUP : 71
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 247 D 259
REMARK 3 ORIGIN FOR THE GROUP (A): 76.4063 -5.8930 26.7483
REMARK 3 T TENSOR
REMARK 3 T11: 0.1343 T22: 0.1039
REMARK 3 T33: 0.0769 T12: 0.0096
REMARK 3 T13: 0.0056 T23: 0.0049
REMARK 3 L TENSOR
REMARK 3 L11: 6.1595 L22: 1.4176
REMARK 3 L33: 2.2593 L12: 0.0028
REMARK 3 L13: -0.5510 L23: -0.4607
REMARK 3 S TENSOR
REMARK 3 S11: -0.0260 S12: -0.0222 S13: -0.4318
REMARK 3 S21: -0.0393 S22: -0.0051 S23: -0.0652
REMARK 3 S31: 0.2825 S32: 0.0336 S33: 0.0311
REMARK 3
REMARK 3 TLS GROUP : 72
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 260 D 266
REMARK 3 ORIGIN FOR THE GROUP (A): 62.8809 -1.4809 25.9933
REMARK 3 T TENSOR
REMARK 3 T11: 0.1246 T22: 0.2496
REMARK 3 T33: 0.1450 T12: -0.0074
REMARK 3 T13: 0.0147 T23: 0.0021
REMARK 3 L TENSOR
REMARK 3 L11: 0.0970 L22: 5.8631
REMARK 3 L33: 6.3962 L12: 0.0814
REMARK 3 L13: 0.4466 L23: 0.6746
REMARK 3 S TENSOR
REMARK 3 S11: 0.0070 S12: -0.1524 S13: 0.0216
REMARK 3 S21: 0.2091 S22: -0.0026 S23: 0.5483
REMARK 3 S31: 0.1250 S32: -0.7820 S33: -0.0045
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
REMARK 3 RIDING POSITIONS
REMARK 4
REMARK 4 3FSG COMPLIES WITH FORMAT V. 3.20, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-JAN-09.
REMARK 100 THE RCSB ID CODE IS RCSB050985.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 20-DEC-08
REMARK 200 TEMPERATURE (KELVIN) : 100
REMARK 200 PH : 6.5
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : APS
REMARK 200 BEAMLINE : 19-ID
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 0.9794
REMARK 200 MONOCHROMATOR : DOUBLE CRYSTAL
REMARK 200 OPTICS : MIRRORS
REMARK 200
REMARK 200 DETECTOR TYPE : CCD
REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 315
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-3000
REMARK 200 DATA SCALING SOFTWARE : HKL-3000
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 77549
REMARK 200 RESOLUTION RANGE HIGH (A) : 2.000
REMARK 200 RESOLUTION RANGE LOW (A) : 40.000
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.000
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 99.8
REMARK 200 DATA REDUNDANCY : 3.600
REMARK 200 R MERGE (I) : 0.06300
REMARK 200 R SYM (I) : NULL
REMARK 200 FOR THE DATA SET : 21.2300
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.00
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.03
REMARK 200 COMPLETENESS FOR SHELL (%) : 98.6
REMARK 200 DATA REDUNDANCY IN SHELL : 3.20
REMARK 200 R MERGE FOR SHELL (I) : 0.54600
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 FOR SHELL : 2.300
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SAD
REMARK 200 SOFTWARE USED: HKL-3000, SHELXD, COOT, MLPHARE, CCP4, PHENIX
REMARK 200 STARTING MODEL: NULL
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 46.04
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.28
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 1.6 M AMMONIUM SULFATE, 10%
REMARK 280 DIOXANE, PH 6.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE
REMARK 280 277K
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 108.74650
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 20.29000
REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 108.74650
REMARK 290 SMTRY2 4 0.000000 1.000000 0.000000 20.29000
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, 4
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 300 REMARK: AUTHORS STATE THAT THE BIOLOGICAL UNIT OF THIS PROTEIN
REMARK 300 IS UNKNOWN.
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, C, D
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, A, 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 350
REMARK 350 BIOMOLECULE: 3
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 APPLY THE FOLLOWING TO CHAINS: C, A, D
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: 4
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 APPLY THE FOLLOWING TO CHAINS: D, A, B, 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 SER A -2
REMARK 465 ASN A -1
REMARK 465 ALA A 0
REMARK 465 ASN A 268
REMARK 465 ASN A 269
REMARK 465 SER B -2
REMARK 465 ASN B -1
REMARK 465 ALA B 0
REMARK 465 SER B 267
REMARK 465 ASN B 268
REMARK 465 ASN B 269
REMARK 465 SER C -2
REMARK 465 ASN C -1
REMARK 465 ALA C 0
REMARK 465 SER C 267
REMARK 465 ASN C 268
REMARK 465 ASN C 269
REMARK 465 SER D -2
REMARK 465 ASN D -1
REMARK 465 ALA D 0
REMARK 465 MSE D 1
REMARK 465 LYS D 2
REMARK 465 SER D 267
REMARK 465 ASN D 268
REMARK 465 ASN D 269
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 LEU C 41 CG CD1 CD2
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 PRO A 40 1.72 -65.71
REMARK 500 SER A 94 -127.21 60.22
REMARK 500 LEU A 107 56.51 -112.88
REMARK 500 VAL A 144 -73.73 -102.66
REMARK 500 ASN A 190 58.60 -141.77
REMARK 500 TYR A 221 -23.49 -142.34
REMARK 500 SER B 28 -0.10 77.07
REMARK 500 SER B 94 -121.49 60.93
REMARK 500 CYS B 118 55.90 34.93
REMARK 500 VAL B 144 -74.42 -99.13
REMARK 500 GLN B 205 43.21 -104.92
REMARK 500 TYR B 221 -23.46 -142.44
REMARK 500 ASN B 245 54.62 -91.68
REMARK 500 SER C 28 -7.82 82.11
REMARK 500 SER C 66 75.99 -101.33
REMARK 500 SER C 94 -122.80 54.43
REMARK 500 LEU C 107 50.63 -108.88
REMARK 500 VAL C 144 -64.05 -100.12
REMARK 500 GLN C 205 46.48 -102.39
REMARK 500 TYR C 221 -23.03 -142.27
REMARK 500 SER D 94 -120.76 52.81
REMARK 500 LEU D 107 55.78 -117.63
REMARK 500 VAL D 144 -75.27 -114.98
REMARK 500 GLU D 179 127.62 -34.84
REMARK 500 PHE D 195 55.58 -117.08
REMARK 500 GLN D 205 46.96 -95.22
REMARK 500 TYR D 221 -16.94 -141.31
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 D 289 DISTANCE = 5.74 ANGSTROMS
REMARK 525 HOH C 309 DISTANCE = 5.17 ANGSTROMS
REMARK 525 HOH D 418 DISTANCE = 6.33 ANGSTROMS
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO A1001
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO A1003
REMARK 800 SITE_IDENTIFIER: AC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A3002
REMARK 800 SITE_IDENTIFIER: AC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 401
REMARK 800 SITE_IDENTIFIER: AC5
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 406
REMARK 800 SITE_IDENTIFIER: AC6
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO B1002
REMARK 800 SITE_IDENTIFIER: AC7
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B 402
REMARK 800 SITE_IDENTIFIER: AC8
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO C2001
REMARK 800 SITE_IDENTIFIER: AC9
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 C 404
REMARK 800 SITE_IDENTIFIER: BC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 C 405
REMARK 800 SITE_IDENTIFIER: BC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 C 407
REMARK 800 SITE_IDENTIFIER: BC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL D3002
REMARK 800 SITE_IDENTIFIER: BC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO D1001
REMARK 800 SITE_IDENTIFIER: BC5
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO D1002
REMARK 800 SITE_IDENTIFIER: BC6
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO D1003
REMARK 800 SITE_IDENTIFIER: BC7
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 D 403
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: APC60841 RELATED DB: TARGETDB
REMARK 999
REMARK 999 SEQUENCE
REMARK 999 AUTHORS STATE THAT THERE IS NO ELECTRON DENSITY EVIDENCE
REMARK 999 TO SUPPORT THE RESIDUE 35 IN CHAIN D AS OXIDIZED CYSTEINE,
REMARK 999 IN CONTRAST TO ITS EVIDENT PRESENCE IN CHAINS A,B,C.
DBREF 3FSG A 1 269 UNP Q04D10 Q04D10_OENOB 1 269
DBREF 3FSG B 1 269 UNP Q04D10 Q04D10_OENOB 1 269
DBREF 3FSG C 1 269 UNP Q04D10 Q04D10_OENOB 1 269
DBREF 3FSG D 1 269 UNP Q04D10 Q04D10_OENOB 1 269
SEQADV 3FSG SER A -2 UNP Q04D10 EXPRESSION TAG
SEQADV 3FSG ASN A -1 UNP Q04D10 EXPRESSION TAG
SEQADV 3FSG ALA A 0 UNP Q04D10 EXPRESSION TAG
SEQADV 3FSG SER B -2 UNP Q04D10 EXPRESSION TAG
SEQADV 3FSG ASN B -1 UNP Q04D10 EXPRESSION TAG
SEQADV 3FSG ALA B 0 UNP Q04D10 EXPRESSION TAG
SEQADV 3FSG SER C -2 UNP Q04D10 EXPRESSION TAG
SEQADV 3FSG ASN C -1 UNP Q04D10 EXPRESSION TAG
SEQADV 3FSG ALA C 0 UNP Q04D10 EXPRESSION TAG
SEQADV 3FSG SER D -2 UNP Q04D10 EXPRESSION TAG
SEQADV 3FSG ASN D -1 UNP Q04D10 EXPRESSION TAG
SEQADV 3FSG ALA D 0 UNP Q04D10 EXPRESSION TAG
SEQRES 1 A 272 SER ASN ALA MSE LYS GLU TYR LEU THR ARG SER ASN ILE
SEQRES 2 A 272 SER TYR PHE SER ILE GLY SER GLY THR PRO ILE ILE PHE
SEQRES 3 A 272 LEU HIS GLY LEU SER LEU ASP LYS GLN SER THR CSO LEU
SEQRES 4 A 272 PHE PHE GLU PRO LEU SER ASN VAL GLY GLN TYR GLN ARG
SEQRES 5 A 272 ILE TYR LEU ASP LEU PRO GLY MSE GLY ASN SER ASP PRO
SEQRES 6 A 272 ILE SER PRO SER THR SER ASP ASN VAL LEU GLU THR LEU
SEQRES 7 A 272 ILE GLU ALA ILE GLU GLU ILE ILE GLY ALA ARG ARG PHE
SEQRES 8 A 272 ILE LEU TYR GLY HIS SER TYR GLY GLY TYR LEU ALA GLN
SEQRES 9 A 272 ALA ILE ALA PHE HIS LEU LYS ASP GLN THR LEU GLY VAL
SEQRES 10 A 272 PHE LEU THR CYS PRO VAL ILE THR ALA ASP HIS SER LYS
SEQRES 11 A 272 ARG LEU THR GLY LYS HIS ILE ASN ILE LEU GLU GLU ASP
SEQRES 12 A 272 ILE ASN PRO VAL GLU ASN LYS GLU TYR PHE ALA ASP PHE
SEQRES 13 A 272 LEU SER MSE ASN VAL ILE ILE ASN ASN GLN ALA TRP HIS
SEQRES 14 A 272 ASP TYR GLN ASN LEU ILE ILE PRO GLY LEU GLN LYS GLU
SEQRES 15 A 272 ASP LYS THR PHE ILE ASP GLN LEU GLN ASN ASN TYR SER
SEQRES 16 A 272 PHE THR PHE GLU GLU LYS LEU LYS ASN ILE ASN TYR GLN
SEQRES 17 A 272 PHE PRO PHE LYS ILE MSE VAL GLY ARG ASN ASP GLN VAL
SEQRES 18 A 272 VAL GLY TYR GLN GLU GLN LEU LYS LEU ILE ASN HIS ASN
SEQRES 19 A 272 GLU ASN GLY GLU ILE VAL LEU LEU ASN ARG THR GLY HIS
SEQRES 20 A 272 ASN LEU MSE ILE ASP GLN ARG GLU ALA VAL GLY PHE HIS
SEQRES 21 A 272 PHE ASP LEU PHE LEU ASP GLU LEU ASN SER ASN ASN
SEQRES 1 B 272 SER ASN ALA MSE LYS GLU TYR LEU THR ARG SER ASN ILE
SEQRES 2 B 272 SER TYR PHE SER ILE GLY SER GLY THR PRO ILE ILE PHE
SEQRES 3 B 272 LEU HIS GLY LEU SER LEU ASP LYS GLN SER THR CSO LEU
SEQRES 4 B 272 PHE PHE GLU PRO LEU SER ASN VAL GLY GLN TYR GLN ARG
SEQRES 5 B 272 ILE TYR LEU ASP LEU PRO GLY MSE GLY ASN SER ASP PRO
SEQRES 6 B 272 ILE SER PRO SER THR SER ASP ASN VAL LEU GLU THR LEU
SEQRES 7 B 272 ILE GLU ALA ILE GLU GLU ILE ILE GLY ALA ARG ARG PHE
SEQRES 8 B 272 ILE LEU TYR GLY HIS SER TYR GLY GLY TYR LEU ALA GLN
SEQRES 9 B 272 ALA ILE ALA PHE HIS LEU LYS ASP GLN THR LEU GLY VAL
SEQRES 10 B 272 PHE LEU THR CYS PRO VAL ILE THR ALA ASP HIS SER LYS
SEQRES 11 B 272 ARG LEU THR GLY LYS HIS ILE ASN ILE LEU GLU GLU ASP
SEQRES 12 B 272 ILE ASN PRO VAL GLU ASN LYS GLU TYR PHE ALA ASP PHE
SEQRES 13 B 272 LEU SER MSE ASN VAL ILE ILE ASN ASN GLN ALA TRP HIS
SEQRES 14 B 272 ASP TYR GLN ASN LEU ILE ILE PRO GLY LEU GLN LYS GLU
SEQRES 15 B 272 ASP LYS THR PHE ILE ASP GLN LEU GLN ASN ASN TYR SER
SEQRES 16 B 272 PHE THR PHE GLU GLU LYS LEU LYS ASN ILE ASN TYR GLN
SEQRES 17 B 272 PHE PRO PHE LYS ILE MSE VAL GLY ARG ASN ASP GLN VAL
SEQRES 18 B 272 VAL GLY TYR GLN GLU GLN LEU LYS LEU ILE ASN HIS ASN
SEQRES 19 B 272 GLU ASN GLY GLU ILE VAL LEU LEU ASN ARG THR GLY HIS
SEQRES 20 B 272 ASN LEU MSE ILE ASP GLN ARG GLU ALA VAL GLY PHE HIS
SEQRES 21 B 272 PHE ASP LEU PHE LEU ASP GLU LEU ASN SER ASN ASN
SEQRES 1 C 272 SER ASN ALA MSE LYS GLU TYR LEU THR ARG SER ASN ILE
SEQRES 2 C 272 SER TYR PHE SER ILE GLY SER GLY THR PRO ILE ILE PHE
SEQRES 3 C 272 LEU HIS GLY LEU SER LEU ASP LYS GLN SER THR CSO LEU
SEQRES 4 C 272 PHE PHE GLU PRO LEU SER ASN VAL GLY GLN TYR GLN ARG
SEQRES 5 C 272 ILE TYR LEU ASP LEU PRO GLY MSE GLY ASN SER ASP PRO
SEQRES 6 C 272 ILE SER PRO SER THR SER ASP ASN VAL LEU GLU THR LEU
SEQRES 7 C 272 ILE GLU ALA ILE GLU GLU ILE ILE GLY ALA ARG ARG PHE
SEQRES 8 C 272 ILE LEU TYR GLY HIS SER TYR GLY GLY TYR LEU ALA GLN
SEQRES 9 C 272 ALA ILE ALA PHE HIS LEU LYS ASP GLN THR LEU GLY VAL
SEQRES 10 C 272 PHE LEU THR CYS PRO VAL ILE THR ALA ASP HIS SER LYS
SEQRES 11 C 272 ARG LEU THR GLY LYS HIS ILE ASN ILE LEU GLU GLU ASP
SEQRES 12 C 272 ILE ASN PRO VAL GLU ASN LYS GLU TYR PHE ALA ASP PHE
SEQRES 13 C 272 LEU SER MSE ASN VAL ILE ILE ASN ASN GLN ALA TRP HIS
SEQRES 14 C 272 ASP TYR GLN ASN LEU ILE ILE PRO GLY LEU GLN LYS GLU
SEQRES 15 C 272 ASP LYS THR PHE ILE ASP GLN LEU GLN ASN ASN TYR SER
SEQRES 16 C 272 PHE THR PHE GLU GLU LYS LEU LYS ASN ILE ASN TYR GLN
SEQRES 17 C 272 PHE PRO PHE LYS ILE MSE VAL GLY ARG ASN ASP GLN VAL
SEQRES 18 C 272 VAL GLY TYR GLN GLU GLN LEU LYS LEU ILE ASN HIS ASN
SEQRES 19 C 272 GLU ASN GLY GLU ILE VAL LEU LEU ASN ARG THR GLY HIS
SEQRES 20 C 272 ASN LEU MSE ILE ASP GLN ARG GLU ALA VAL GLY PHE HIS
SEQRES 21 C 272 PHE ASP LEU PHE LEU ASP GLU LEU ASN SER ASN ASN
SEQRES 1 D 272 SER ASN ALA MSE LYS GLU TYR LEU THR ARG SER ASN ILE
SEQRES 2 D 272 SER TYR PHE SER ILE GLY SER GLY THR PRO ILE ILE PHE
SEQRES 3 D 272 LEU HIS GLY LEU SER LEU ASP LYS GLN SER THR CYS LEU
SEQRES 4 D 272 PHE PHE GLU PRO LEU SER ASN VAL GLY GLN TYR GLN ARG
SEQRES 5 D 272 ILE TYR LEU ASP LEU PRO GLY MSE GLY ASN SER ASP PRO
SEQRES 6 D 272 ILE SER PRO SER THR SER ASP ASN VAL LEU GLU THR LEU
SEQRES 7 D 272 ILE GLU ALA ILE GLU GLU ILE ILE GLY ALA ARG ARG PHE
SEQRES 8 D 272 ILE LEU TYR GLY HIS SER TYR GLY GLY TYR LEU ALA GLN
SEQRES 9 D 272 ALA ILE ALA PHE HIS LEU LYS ASP GLN THR LEU GLY VAL
SEQRES 10 D 272 PHE LEU THR CYS PRO VAL ILE THR ALA ASP HIS SER LYS
SEQRES 11 D 272 ARG LEU THR GLY LYS HIS ILE ASN ILE LEU GLU GLU ASP
SEQRES 12 D 272 ILE ASN PRO VAL GLU ASN LYS GLU TYR PHE ALA ASP PHE
SEQRES 13 D 272 LEU SER MSE ASN VAL ILE ILE ASN ASN GLN ALA TRP HIS
SEQRES 14 D 272 ASP TYR GLN ASN LEU ILE ILE PRO GLY LEU GLN LYS GLU
SEQRES 15 D 272 ASP LYS THR PHE ILE ASP GLN LEU GLN ASN ASN TYR SER
SEQRES 16 D 272 PHE THR PHE GLU GLU LYS LEU LYS ASN ILE ASN TYR GLN
SEQRES 17 D 272 PHE PRO PHE LYS ILE MSE VAL GLY ARG ASN ASP GLN VAL
SEQRES 18 D 272 VAL GLY TYR GLN GLU GLN LEU LYS LEU ILE ASN HIS ASN
SEQRES 19 D 272 GLU ASN GLY GLU ILE VAL LEU LEU ASN ARG THR GLY HIS
SEQRES 20 D 272 ASN LEU MSE ILE ASP GLN ARG GLU ALA VAL GLY PHE HIS
SEQRES 21 D 272 PHE ASP LEU PHE LEU ASP GLU LEU ASN SER ASN ASN
MODRES 3FSG MSE A 1 MET SELENOMETHIONINE
MODRES 3FSG CSO A 35 CYS S-HYDROXYCYSTEINE
MODRES 3FSG MSE A 57 MET SELENOMETHIONINE
MODRES 3FSG MSE A 156 MET SELENOMETHIONINE
MODRES 3FSG MSE A 211 MET SELENOMETHIONINE
MODRES 3FSG MSE A 247 MET SELENOMETHIONINE
MODRES 3FSG MSE B 1 MET SELENOMETHIONINE
MODRES 3FSG CSO B 35 CYS S-HYDROXYCYSTEINE
MODRES 3FSG MSE B 57 MET SELENOMETHIONINE
MODRES 3FSG MSE B 156 MET SELENOMETHIONINE
MODRES 3FSG MSE B 211 MET SELENOMETHIONINE
MODRES 3FSG MSE B 247 MET SELENOMETHIONINE
MODRES 3FSG MSE C 1 MET SELENOMETHIONINE
MODRES 3FSG CSO C 35 CYS S-HYDROXYCYSTEINE
MODRES 3FSG MSE C 57 MET SELENOMETHIONINE
MODRES 3FSG MSE C 156 MET SELENOMETHIONINE
MODRES 3FSG MSE C 211 MET SELENOMETHIONINE
MODRES 3FSG MSE C 247 MET SELENOMETHIONINE
MODRES 3FSG MSE D 57 MET SELENOMETHIONINE
MODRES 3FSG MSE D 156 MET SELENOMETHIONINE
MODRES 3FSG MSE D 211 MET SELENOMETHIONINE
MODRES 3FSG MSE D 247 MET SELENOMETHIONINE
HET MSE A 1 8
HET CSO A 35 7
HET MSE A 57 8
HET MSE A 156 8
HET MSE A 211 8
HET MSE A 247 8
HET MSE B 1 8
HET CSO B 35 7
HET MSE B 57 8
HET MSE B 156 8
HET MSE B 211 8
HET MSE B 247 8
HET MSE C 1 8
HET CSO C 35 7
HET MSE C 57 8
HET MSE C 156 8
HET MSE C 211 8
HET MSE C 247 8
HET MSE D 57 8
HET MSE D 156 8
HET MSE D 211 8
HET MSE D 247 8
HET EDO A1001 4
HET EDO A1003 4
HET GOL A3002 6
HET SO4 A 401 5
HET SO4 A 406 5
HET CL A 601 1
HET EDO B1002 4
HET SO4 B 402 5
HET EDO C2001 4
HET SO4 C 404 5
HET SO4 C 405 5
HET SO4 C 407 5
HET CL C 601 1
HET GOL D3002 6
HET EDO D1001 4
HET EDO D1002 4
HET EDO D1003 4
HET SO4 D 403 5
HETNAM MSE SELENOMETHIONINE
HETNAM CSO S-HYDROXYCYSTEINE
HETNAM EDO 1,2-ETHANEDIOL
HETNAM GOL GLYCEROL
HETNAM SO4 SULFATE ION
HETNAM CL CHLORIDE ION
HETSYN EDO ETHYLENE GLYCOL
FORMUL 1 MSE 19(C5 H11 N O2 SE)
FORMUL 1 CSO 3(C3 H7 N O3 S)
FORMUL 5 EDO 7(C2 H6 O2)
FORMUL 7 GOL 2(C3 H8 O3)
FORMUL 8 SO4 7(O4 S 2-)
FORMUL 10 CL 2(CL 1-)
FORMUL 23 HOH *492(H2 O)
HELIX 1 1 ASP A 30 GLU A 39 1 10
HELIX 2 2 THR A 67 GLY A 84 1 18
HELIX 3 3 TYR A 95 LEU A 107 1 13
HELIX 4 4 ASP A 124 ARG A 128 5 5
HELIX 5 5 ASN A 146 GLU A 148 5 3
HELIX 6 6 TYR A 149 ASN A 157 1 9
HELIX 7 7 ASN A 161 ILE A 172 1 12
HELIX 8 8 ILE A 172 GLU A 179 1 8
HELIX 9 9 ASP A 180 GLN A 188 1 9
HELIX 10 10 PHE A 195 LYS A 200 1 6
HELIX 11 11 TYR A 221 ASN A 229 1 9
HELIX 12 12 ASN A 245 GLN A 250 1 6
HELIX 13 13 GLN A 250 SER A 267 1 18
HELIX 14 14 ASP B 30 GLU B 39 1 10
HELIX 15 15 THR B 67 GLY B 84 1 18
HELIX 16 16 SER B 94 LEU B 107 1 14
HELIX 17 17 ASP B 124 ARG B 128 5 5
HELIX 18 18 ASN B 146 GLU B 148 5 3
HELIX 19 19 TYR B 149 ASN B 157 1 9
HELIX 20 20 ASN B 161 ILE B 172 1 12
HELIX 21 21 ILE B 172 GLU B 179 1 8
HELIX 22 22 ASP B 180 GLN B 188 1 9
HELIX 23 23 PHE B 195 ILE B 202 1 8
HELIX 24 24 TYR B 221 HIS B 230 1 10
HELIX 25 25 ASN B 245 GLN B 250 1 6
HELIX 26 26 GLN B 250 ASN B 266 1 17
HELIX 27 27 ASP C 30 GLU C 39 1 10
HELIX 28 28 THR C 67 GLY C 84 1 18
HELIX 29 29 SER C 94 LEU C 107 1 14
HELIX 30 30 ASP C 124 ARG C 128 5 5
HELIX 31 31 ASN C 146 GLU C 148 5 3
HELIX 32 32 TYR C 149 ASN C 157 1 9
HELIX 33 33 ASN C 161 ILE C 172 1 12
HELIX 34 34 ILE C 172 GLU C 179 1 8
HELIX 35 35 ASP C 180 GLN C 188 1 9
HELIX 36 36 PHE C 195 ILE C 202 1 8
HELIX 37 37 TYR C 221 HIS C 230 1 10
HELIX 38 38 ASN C 245 GLN C 250 1 6
HELIX 39 39 GLN C 250 ASN C 266 1 17
HELIX 40 40 ASP D 30 GLU D 39 1 10
HELIX 41 41 THR D 67 GLY D 84 1 18
HELIX 42 42 TYR D 95 LEU D 107 1 13
HELIX 43 43 ASP D 124 ARG D 128 5 5
HELIX 44 44 ASN D 146 GLU D 148 5 3
HELIX 45 45 TYR D 149 ASN D 157 1 9
HELIX 46 46 ASN D 161 ILE D 172 1 12
HELIX 47 47 ILE D 172 GLU D 179 1 8
HELIX 48 48 ASP D 180 ASN D 189 1 10
HELIX 49 49 PHE D 195 LYS D 200 5 6
HELIX 50 50 TYR D 221 HIS D 230 1 10
HELIX 51 51 ASN D 245 GLN D 250 1 6
HELIX 52 52 GLN D 250 ASN D 266 1 17
SHEET 1 A16 TYR A 4 LEU A 5 0
SHEET 2 A16 SER A 11 ILE A 15 -1 O TYR A 12 N TYR A 4
SHEET 3 A16 GLN A 48 LEU A 52 -1 O ARG A 49 N ILE A 15
SHEET 4 A16 PRO A 20 LEU A 24 1 N PHE A 23 O ILE A 50
SHEET 5 A16 PHE A 88 SER A 94 1 O ILE A 89 N PRO A 20
SHEET 6 A16 THR A 111 PRO A 119 1 O LEU A 112 N PHE A 88
SHEET 7 A16 PHE A 208 GLY A 213 1 O MSE A 211 N CYS A 118
SHEET 8 A16 GLY A 234 LEU A 239 1 O VAL A 237 N VAL A 212
SHEET 9 A16 GLY C 234 LEU C 239 -1 O ILE C 236 N LEU A 238
SHEET 10 A16 PHE C 208 GLY C 213 1 N VAL C 212 O VAL C 237
SHEET 11 A16 THR C 111 THR C 117 1 N VAL C 114 O LYS C 209
SHEET 12 A16 PHE C 88 HIS C 93 1 N PHE C 88 O LEU C 112
SHEET 13 A16 THR C 19 LEU C 24 1 N ILE C 22 O ILE C 89
SHEET 14 A16 TYR C 47 LEU C 52 1 O ILE C 50 N PHE C 23
SHEET 15 A16 SER C 11 ILE C 15 -1 N ILE C 15 O ARG C 49
SHEET 16 A16 TYR C 4 LEU C 5 -1 N TYR C 4 O TYR C 12
SHEET 1 B 2 ILE A 136 LEU A 137 0
SHEET 2 B 2 ILE A 159 ILE A 160 1 O ILE A 160 N ILE A 136
SHEET 1 C16 TYR B 4 LEU B 5 0
SHEET 2 C16 SER B 11 GLY B 16 -1 O TYR B 12 N TYR B 4
SHEET 3 C16 TYR B 47 LEU B 52 -1 O ARG B 49 N ILE B 15
SHEET 4 C16 THR B 19 LEU B 24 1 N ILE B 21 O ILE B 50
SHEET 5 C16 PHE B 88 HIS B 93 1 O TYR B 91 N LEU B 24
SHEET 6 C16 THR B 111 THR B 117 1 O LEU B 112 N PHE B 88
SHEET 7 C16 PHE B 208 GLY B 213 1 O LYS B 209 N LEU B 116
SHEET 8 C16 GLY B 234 LEU B 239 1 O VAL B 237 N VAL B 212
SHEET 9 C16 GLY D 234 LEU D 239 -1 O ILE D 236 N LEU B 238
SHEET 10 C16 PHE D 208 GLY D 213 1 N VAL D 212 O VAL D 237
SHEET 11 C16 THR D 111 THR D 117 1 N LEU D 116 O LYS D 209
SHEET 12 C16 PHE D 88 HIS D 93 1 N PHE D 88 O LEU D 112
SHEET 13 C16 THR D 19 LEU D 24 1 N PRO D 20 O ILE D 89
SHEET 14 C16 TYR D 47 LEU D 52 1 O ILE D 50 N ILE D 21
SHEET 15 C16 SER D 11 ILE D 15 -1 N ILE D 15 O ARG D 49
SHEET 16 C16 TYR D 4 LEU D 5 -1 N TYR D 4 O TYR D 12
SHEET 1 D 2 ILE B 136 LEU B 137 0
SHEET 2 D 2 ILE B 159 ILE B 160 1 O ILE B 160 N ILE B 136
SHEET 1 E 2 ILE C 136 LEU C 137 0
SHEET 2 E 2 ILE C 159 ILE C 160 1 O ILE C 160 N ILE C 136
SHEET 1 F 2 ILE D 136 LEU D 137 0
SHEET 2 F 2 ILE D 159 ILE D 160 1 O ILE D 160 N ILE D 136
LINK C MSE A 1 N LYS A 2 1555 1555 1.33
LINK C THR A 34 N CSO A 35 1555 1555 1.30
LINK C CSO A 35 N LEU A 36 1555 1555 1.32
LINK C GLY A 56 N MSE A 57 1555 1555 1.34
LINK C MSE A 57 N GLY A 58 1555 1555 1.31
LINK C SER A 155 N MSE A 156 1555 1555 1.35
LINK C MSE A 156 N ASN A 157 1555 1555 1.34
LINK C ILE A 210 N MSE A 211 1555 1555 1.32
LINK C MSE A 211 N VAL A 212 1555 1555 1.34
LINK C LEU A 246 N MSE A 247 1555 1555 1.32
LINK C MSE A 247 N ILE A 248 1555 1555 1.32
LINK C MSE B 1 N LYS B 2 1555 1555 1.32
LINK C THR B 34 N CSO B 35 1555 1555 1.31
LINK C CSO B 35 N LEU B 36 1555 1555 1.32
LINK C GLY B 56 N MSE B 57 1555 1555 1.34
LINK C MSE B 57 N GLY B 58 1555 1555 1.32
LINK C SER B 155 N MSE B 156 1555 1555 1.33
LINK C MSE B 156 N ASN B 157 1555 1555 1.33
LINK C ILE B 210 N MSE B 211 1555 1555 1.34
LINK C MSE B 211 N VAL B 212 1555 1555 1.35
LINK C LEU B 246 N MSE B 247 1555 1555 1.32
LINK C MSE B 247 N ILE B 248 1555 1555 1.32
LINK C MSE C 1 N LYS C 2 1555 1555 1.33
LINK C THR C 34 N CSO C 35 1555 1555 1.31
LINK C CSO C 35 N LEU C 36 1555 1555 1.32
LINK C GLY C 56 N MSE C 57 1555 1555 1.34
LINK C MSE C 57 N GLY C 58 1555 1555 1.33
LINK C SER C 155 N MSE C 156 1555 1555 1.33
LINK C MSE C 156 N ASN C 157 1555 1555 1.33
LINK C ILE C 210 N MSE C 211 1555 1555 1.34
LINK C MSE C 211 N VAL C 212 1555 1555 1.33
LINK C LEU C 246 N MSE C 247 1555 1555 1.32
LINK C MSE C 247 N ILE C 248 1555 1555 1.33
LINK C GLY D 56 N MSE D 57 1555 1555 1.34
LINK C MSE D 57 N GLY D 58 1555 1555 1.32
LINK C SER D 155 N MSE D 156 1555 1555 1.32
LINK C MSE D 156 N ASN D 157 1555 1555 1.31
LINK C ILE D 210 N MSE D 211 1555 1555 1.33
LINK C MSE D 211 N VAL D 212 1555 1555 1.35
LINK C LEU D 246 N MSE D 247 1555 1555 1.33
LINK C MSE D 247 N ILE D 248 1555 1555 1.34
CISPEP 1 SER A 64 PRO A 65 0 -7.09
CISPEP 2 GLU B 39 PRO B 40 0 -3.20
CISPEP 3 SER B 64 PRO B 65 0 1.17
CISPEP 4 SER C 64 PRO C 65 0 -4.57
CISPEP 5 SER D 64 PRO D 65 0 -3.61
SITE 1 AC1 4 ASP A 140 ILE A 141 PHE A 150 EDO B1002
SITE 1 AC2 4 ASP A 180 LYS A 181 THR A 182 HOH A 484
SITE 1 AC3 7 ASP A 124 GLN A 188 ASN A 189 ASN A 190
SITE 2 AC3 7 TYR A 191 SER A 192 HOH A 517
SITE 1 AC4 4 ARG A 86 ARG A 87 HOH A 350 ASN B 9
SITE 1 AC5 10 LEU A 27 SER A 94 VAL A 120 HIS A 125
SITE 2 AC5 10 ARG A 128 GLN A 188 TYR A 191 VAL A 218
SITE 3 AC5 10 HOH A 372 HOH A 392
SITE 1 AC6 3 EDO A1001 ASP B 140 ILE B 141
SITE 1 AC7 8 LEU B 27 VAL B 120 HIS B 125 ARG B 128
SITE 2 AC7 8 GLN B 188 TYR B 191 VAL B 218 HOH B 297
SITE 1 AC8 2 TYR C 191 SER C 192
SITE 1 AC9 8 LEU C 27 VAL C 120 HIS C 125 ARG C 128
SITE 2 AC9 8 GLN C 188 TYR C 191 VAL C 218 HOH C 363
SITE 1 BC1 4 ILE C 15 GLY C 16 GLY C 45 ARG C 49
SITE 1 BC2 2 ASN C 59 LYS C 178
SITE 1 BC3 6 ASP D 124 GLN D 188 ASN D 189 ASN D 190
SITE 2 BC3 6 TYR D 191 SER D 192
SITE 1 BC4 6 LEU C 154 LEU D 137 GLU D 139 ASP D 140
SITE 2 BC4 6 ILE D 141 EDO D1002
SITE 1 BC5 3 ASP C 140 ILE C 141 EDO D1001
SITE 1 BC6 4 ALA D 102 HIS D 106 PHE D 195 LEU D 199
SITE 1 BC7 8 LEU D 27 SER D 94 VAL D 120 HIS D 125
SITE 2 BC7 8 ARG D 128 TYR D 191 VAL D 218 HOH D 452
CRYST1 217.493 40.580 135.980 90.00 107.50 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 0.004598 0.000000 0.001450 0.00000
SCALE2 0.000000 0.024643 0.000000 0.00000
SCALE3 0.000000 0.000000 0.007711 0.00000
TER 2163 SER A 267
TER 4338 ASN B 266
TER 6492 ASN C 266
TER 8634 ASN D 266
MASTER 1709 0 40 52 40 0 24 6 9199 4 289 84
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