HEADER ELECTRON TRANSPORT 01-JUN-06 2H71
TITLE CRYSTAL STRUCTURE OF THIOREDOXIN MUTANT D47E IN HEXAGONAL (P61) SPACE
TITLE 2 GROUP
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: THIOREDOXIN;
COMPND 3 CHAIN: A, B;
COMPND 4 ENGINEERED: YES;
COMPND 5 MUTATION: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;
SOURCE 3 ORGANISM_TAXID: 562;
SOURCE 4 GENE: TRXA;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: JF521;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PTK100
KEYWDS ALPHA BETA, ELECTRON TRANSPORT
EXPDTA X-RAY DIFFRACTION
AUTHOR J.A.GAVIRA,R.GODOY-RUIZ,B.IBARRA-MOLERO,J.M.SANCHEZ-RUIZ
REVDAT 7 03-APR-24 2H71 1 REMARK
REVDAT 6 20-OCT-21 2H71 1 REMARK SEQADV
REVDAT 5 18-OCT-17 2H71 1 REMARK
REVDAT 4 02-MAY-12 2H71 1 COMPND
REVDAT 3 13-JUL-11 2H71 1 VERSN
REVDAT 2 24-FEB-09 2H71 1 VERSN
REVDAT 1 15-MAY-07 2H71 0
JRNL AUTH R.GODOY-RUIZ,J.A.GAVIRA,B.IBARRA-MOLERO,J.M.SANCHEZ-RUIZ
JRNL TITL CRYSTAL STRUCTURE OF THIOREDOXIN MUTANT D47E IN HEXAGONAL
JRNL TITL 2 (P61) SPACE GROUP
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH R.GODOY-RUIZ,R.PEREZ-JIMENEZ,R.IBARRA-MOLERO,R.SANCHEZ-RUIZ
REMARK 1 TITL RELATION BETWEEN PROTEIN STABILITY, EVOLUTION AND STRUCTURE,
REMARK 1 TITL 2 AS PROBED BY CARBOXYLIC ACID MUTATIONS.
REMARK 1 REF J.MOL.BIOL. V. 336 313 2004
REMARK 1 REFN ISSN 0022-2836
REMARK 2
REMARK 2 RESOLUTION. 2.20 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : REFMAC REFMAC_5.2.0019
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) : 2.20
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 40.00
REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL
REMARK 3 COMPLETENESS FOR RANGE (%) : 99.0
REMARK 3 NUMBER OF REFLECTIONS : 12946
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) : 0.230
REMARK 3 R VALUE (WORKING SET) : 0.223
REMARK 3 FREE R VALUE : 0.291
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 9.895
REMARK 3 FREE R VALUE TEST SET COUNT : 1281
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) : 2.20
REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.26
REMARK 3 REFLECTION IN BIN (WORKING SET) : 861
REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 99.79
REMARK 3 BIN R VALUE (WORKING SET) : 0.3050
REMARK 3 BIN FREE R VALUE SET COUNT : 93
REMARK 3 BIN FREE R VALUE : 0.3830
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS : 1626
REMARK 3 NUCLEIC ACID ATOMS : 0
REMARK 3 HETEROGEN ATOMS : 16
REMARK 3 SOLVENT ATOMS : 96
REMARK 3
REMARK 3 B VALUES.
REMARK 3 B VALUE TYPE : LIKELY RESIDUAL
REMARK 3 FROM WILSON PLOT (A**2) : 49.98
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 35.99
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : -5.01700
REMARK 3 B22 (A**2) : -5.01700
REMARK 3 B33 (A**2) : 7.52500
REMARK 3 B12 (A**2) : -2.50800
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): 0.323
REMARK 3 ESU BASED ON FREE R VALUE (A): 0.261
REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.230
REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 17.861
REMARK 3
REMARK 3 CORRELATION COEFFICIENTS.
REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.950
REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.911
REMARK 3
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT
REMARK 3 BOND LENGTHS REFINED ATOMS (A): 1743 ; 0.013 ; 0.022
REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL
REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 2379 ; 1.573 ; 1.991
REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL
REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 230 ; 9.426 ; 5.000
REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 71 ;36.723 ;26.479
REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 312 ;16.163 ;15.000
REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 3 ; 5.470 ;15.000
REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 274 ; 0.080 ; 0.200
REMARK 3 GENERAL PLANES REFINED ATOMS (A): 1285 ; 0.005 ; 0.020
REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 747 ; 0.205 ; 0.200
REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): 1156 ; 0.304 ; 0.200
REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL
REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 102 ; 0.166 ; 0.200
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): 22 ; 0.211 ; 0.200
REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 5 ; 0.118 ; 0.200
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): 1127 ; 0.463 ; 1.500
REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 1758 ; 0.750 ; 2.000
REMARK 3 MAIN-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 702 ; 1.369 ; 3.000
REMARK 3 SIDE-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 611 ; 1.926 ; 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 : 40
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 2 A 4
REMARK 3 ORIGIN FOR THE GROUP (A): -31.3683 87.4121 14.5320
REMARK 3 T TENSOR
REMARK 3 T11: 0.2927 T22: 0.2695
REMARK 3 T33: 0.2207 T12: 0.0139
REMARK 3 T13: -0.0623 T23: 0.1237
REMARK 3 L TENSOR
REMARK 3 L11: 5.0732 L22: 2.3571
REMARK 3 L33: 8.0152 L12: -3.4569
REMARK 3 L13: 6.3741 L23: -4.3466
REMARK 3 S TENSOR
REMARK 3 S11: -0.3683 S12: 0.3512 S13: 1.9155
REMARK 3 S21: -0.9352 S22: -0.0836 S23: 0.7408
REMARK 3 S31: -1.5930 S32: -0.3281 S33: 0.4518
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 5 A 9
REMARK 3 ORIGIN FOR THE GROUP (A): -31.2163 84.4020 26.1270
REMARK 3 T TENSOR
REMARK 3 T11: 0.2151 T22: 0.1776
REMARK 3 T33: 0.1016 T12: 0.0002
REMARK 3 T13: 0.0320 T23: 0.0462
REMARK 3 L TENSOR
REMARK 3 L11: 4.0819 L22: 6.8048
REMARK 3 L33: 2.2564 L12: -1.1547
REMARK 3 L13: 2.7931 L23: 0.7044
REMARK 3 S TENSOR
REMARK 3 S11: -0.0274 S12: -0.0678 S13: 0.3446
REMARK 3 S21: 0.5007 S22: 0.0288 S23: 0.5644
REMARK 3 S31: 0.0888 S32: -0.4600 S33: -0.0014
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 10 A 15
REMARK 3 ORIGIN FOR THE GROUP (A): -34.7588 78.7243 28.5175
REMARK 3 T TENSOR
REMARK 3 T11: 0.3332 T22: 0.2590
REMARK 3 T33: 0.1830 T12: -0.0169
REMARK 3 T13: 0.1166 T23: 0.0673
REMARK 3 L TENSOR
REMARK 3 L11: 5.9740 L22: 9.3820
REMARK 3 L33: 4.0868 L12: -1.2677
REMARK 3 L13: 0.6224 L23: 0.9920
REMARK 3 S TENSOR
REMARK 3 S11: 0.0104 S12: -0.4950 S13: 0.0072
REMARK 3 S21: 1.1390 S22: -0.0510 S23: 0.9291
REMARK 3 S31: 0.2055 S32: -0.2122 S33: 0.0407
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 16 A 19
REMARK 3 ORIGIN FOR THE GROUP (A): -34.9294 73.0833 25.0888
REMARK 3 T TENSOR
REMARK 3 T11: 0.2430 T22: 0.2059
REMARK 3 T33: 0.1790 T12: -0.0225
REMARK 3 T13: 0.0632 T23: 0.0860
REMARK 3 L TENSOR
REMARK 3 L11: 4.6424 L22: 6.3566
REMARK 3 L33: 2.6325 L12: -0.9702
REMARK 3 L13: 2.9069 L23: 1.6269
REMARK 3 S TENSOR
REMARK 3 S11: 0.0391 S12: -0.1477 S13: -0.2805
REMARK 3 S21: 0.4968 S22: -0.0143 S23: 1.3153
REMARK 3 S31: 0.3995 S32: -0.5188 S33: -0.0247
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 20 A 23
REMARK 3 ORIGIN FOR THE GROUP (A): -32.9236 72.4600 18.0442
REMARK 3 T TENSOR
REMARK 3 T11: 0.2101 T22: 0.1986
REMARK 3 T33: 0.1231 T12: 0.0027
REMARK 3 T13: -0.0430 T23: 0.0649
REMARK 3 L TENSOR
REMARK 3 L11: 7.1368 L22: 9.9218
REMARK 3 L33: 1.2560 L12: 1.1737
REMARK 3 L13: -1.1825 L23: -1.9172
REMARK 3 S TENSOR
REMARK 3 S11: 0.2625 S12: -0.3555 S13: 0.2297
REMARK 3 S21: 0.0584 S22: -0.2996 S23: 0.9096
REMARK 3 S31: 0.0632 S32: -0.1343 S33: 0.0370
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 24 A 28
REMARK 3 ORIGIN FOR THE GROUP (A): -22.8167 81.8850 23.6675
REMARK 3 T TENSOR
REMARK 3 T11: 0.2238 T22: 0.2048
REMARK 3 T33: 0.1323 T12: 0.0065
REMARK 3 T13: -0.0429 T23: 0.0808
REMARK 3 L TENSOR
REMARK 3 L11: 2.5751 L22: 8.1459
REMARK 3 L33: 0.3752 L12: 0.3544
REMARK 3 L13: 0.7471 L23: 1.2331
REMARK 3 S TENSOR
REMARK 3 S11: 0.0034 S12: -0.1112 S13: 0.2696
REMARK 3 S21: 0.4414 S22: -0.0351 S23: -0.5366
REMARK 3 S31: 0.0217 S32: -0.0063 S33: 0.0316
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 29 A 35
REMARK 3 ORIGIN FOR THE GROUP (A): -15.4404 89.6268 25.9164
REMARK 3 T TENSOR
REMARK 3 T11: 0.2080 T22: 0.1575
REMARK 3 T33: 0.4456 T12: 0.0123
REMARK 3 T13: -0.1620 T23: 0.0639
REMARK 3 L TENSOR
REMARK 3 L11: 2.6854 L22: 6.6773
REMARK 3 L33: 1.1636 L12: 0.0509
REMARK 3 L13: -0.8382 L23: 0.3754
REMARK 3 S TENSOR
REMARK 3 S11: -0.0725 S12: -0.0625 S13: 0.6675
REMARK 3 S21: 0.6014 S22: -0.0090 S23: -1.4196
REMARK 3 S31: -0.0579 S32: 0.0457 S33: 0.0816
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 36 A 40
REMARK 3 ORIGIN FOR THE GROUP (A): -16.4724 88.7275 17.3721
REMARK 3 T TENSOR
REMARK 3 T11: 0.1765 T22: 0.1840
REMARK 3 T33: 0.3828 T12: 0.0051
REMARK 3 T13: 0.0485 T23: 0.1519
REMARK 3 L TENSOR
REMARK 3 L11: 8.3998 L22: 7.6391
REMARK 3 L33: 2.6649 L12: -1.4840
REMARK 3 L13: 1.9304 L23: -1.0530
REMARK 3 S TENSOR
REMARK 3 S11: 0.0119 S12: 0.1232 S13: 0.7421
REMARK 3 S21: -0.1862 S22: -0.0537 S23: -1.4720
REMARK 3 S31: -0.1610 S32: 0.2974 S33: 0.0417
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 41 A 47
REMARK 3 ORIGIN FOR THE GROUP (A): -23.9100 84.5377 11.1361
REMARK 3 T TENSOR
REMARK 3 T11: 0.4087 T22: 0.3282
REMARK 3 T33: 0.1800 T12: 0.0257
REMARK 3 T13: 0.0549 T23: 0.1558
REMARK 3 L TENSOR
REMARK 3 L11: 6.6504 L22: 10.5909
REMARK 3 L33: 3.9841 L12: 0.1599
REMARK 3 L13: 1.6990 L23: 0.3072
REMARK 3 S TENSOR
REMARK 3 S11: -0.0013 S12: 0.8081 S13: 0.5237
REMARK 3 S21: -1.4478 S22: -0.1024 S23: -0.0343
REMARK 3 S31: -0.1263 S32: -0.2316 S33: 0.1036
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 48 A 52
REMARK 3 ORIGIN FOR THE GROUP (A): -28.5881 77.7807 7.8768
REMARK 3 T TENSOR
REMARK 3 T11: 0.5576 T22: 0.3849
REMARK 3 T33: 0.1194 T12: 0.0431
REMARK 3 T13: -0.0549 T23: 0.0910
REMARK 3 L TENSOR
REMARK 3 L11: 1.3210 L22: 11.7681
REMARK 3 L33: 3.9774 L12: 0.9689
REMARK 3 L13: -0.0653 L23: -1.6278
REMARK 3 S TENSOR
REMARK 3 S11: 0.1412 S12: 0.7372 S13: 0.4040
REMARK 3 S21: -1.4478 S22: -0.1274 S23: 0.2599
REMARK 3 S31: -0.2827 S32: 0.0016 S33: -0.0137
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 53 A 56
REMARK 3 ORIGIN FOR THE GROUP (A): -28.9671 79.1515 16.3893
REMARK 3 T TENSOR
REMARK 3 T11: 0.2647 T22: 0.2520
REMARK 3 T33: 0.1149 T12: 0.0150
REMARK 3 T13: -0.0287 T23: 0.0914
REMARK 3 L TENSOR
REMARK 3 L11: 2.9686 L22: 5.5705
REMARK 3 L33: 4.7621 L12: 3.1341
REMARK 3 L13: 3.3993 L23: 2.1874
REMARK 3 S TENSOR
REMARK 3 S11: 0.0474 S12: 0.2264 S13: 0.0377
REMARK 3 S21: -0.3455 S22: -0.0435 S23: 0.1468
REMARK 3 S31: 0.2436 S32: 0.0437 S33: -0.0038
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 57 A 62
REMARK 3 ORIGIN FOR THE GROUP (A): -24.1843 86.7352 29.0961
REMARK 3 T TENSOR
REMARK 3 T11: 0.2843 T22: 0.1786
REMARK 3 T33: 0.1150 T12: 0.0129
REMARK 3 T13: -0.0757 T23: 0.0300
REMARK 3 L TENSOR
REMARK 3 L11: 1.6822 L22: 6.9011
REMARK 3 L33: 2.9303 L12: -0.1278
REMARK 3 L13: 0.8446 L23: 0.1773
REMARK 3 S TENSOR
REMARK 3 S11: -0.0663 S12: -0.5229 S13: 0.5901
REMARK 3 S21: 1.2805 S22: -0.0234 S23: -0.4770
REMARK 3 S31: -0.0506 S32: -0.0274 S33: 0.0896
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 63 A 67
REMARK 3 ORIGIN FOR THE GROUP (A): -25.7366 81.7608 33.7268
REMARK 3 T TENSOR
REMARK 3 T11: 0.5553 T22: 0.2967
REMARK 3 T33: 0.0926 T12: 0.0072
REMARK 3 T13: -0.0513 T23: 0.0332
REMARK 3 L TENSOR
REMARK 3 L11: 2.9425 L22: 4.9523
REMARK 3 L33: 1.2479 L12: -0.8591
REMARK 3 L13: 1.5775 L23: -1.8347
REMARK 3 S TENSOR
REMARK 3 S11: -0.0254 S12: -0.2964 S13: 0.0589
REMARK 3 S21: 1.3123 S22: -0.0256 S23: -0.2185
REMARK 3 S31: 0.2163 S32: -0.0389 S33: 0.0511
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 68 A 71
REMARK 3 ORIGIN FOR THE GROUP (A): -23.5636 74.3496 33.0322
REMARK 3 T TENSOR
REMARK 3 T11: 0.5727 T22: 0.2992
REMARK 3 T33: 0.1121 T12: -0.0031
REMARK 3 T13: -0.1004 T23: 0.0970
REMARK 3 L TENSOR
REMARK 3 L11: 2.7867 L22: 10.0214
REMARK 3 L33: 5.0962 L12: 1.1578
REMARK 3 L13: 2.8423 L23: 1.2861
REMARK 3 S TENSOR
REMARK 3 S11: 0.0106 S12: -0.8306 S13: 0.2111
REMARK 3 S21: 1.8241 S22: 0.0334 S23: -0.5133
REMARK 3 S31: 0.0547 S32: 0.0420 S33: -0.0439
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 72 A 79
REMARK 3 ORIGIN FOR THE GROUP (A): -16.9661 78.3050 28.1653
REMARK 3 T TENSOR
REMARK 3 T11: 0.3214 T22: 0.2047
REMARK 3 T33: 0.2804 T12: 0.0246
REMARK 3 T13: -0.1670 T23: 0.0679
REMARK 3 L TENSOR
REMARK 3 L11: 4.7571 L22: 10.0882
REMARK 3 L33: 0.3746 L12: 1.3741
REMARK 3 L13: -1.3207 L23: -0.5586
REMARK 3 S TENSOR
REMARK 3 S11: 0.0002 S12: -0.5179 S13: -0.0156
REMARK 3 S21: 1.2692 S22: 0.0158 S23: -1.3565
REMARK 3 S31: 0.1021 S32: 0.1366 S33: -0.0159
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 80 A 83
REMARK 3 ORIGIN FOR THE GROUP (A): -28.2996 70.1704 20.2985
REMARK 3 T TENSOR
REMARK 3 T11: 0.2539 T22: 0.2257
REMARK 3 T33: 0.1200 T12: 0.0005
REMARK 3 T13: -0.0247 T23: 0.0765
REMARK 3 L TENSOR
REMARK 3 L11: 5.8975 L22: 6.7454
REMARK 3 L33: 0.2968 L12: 1.5639
REMARK 3 L13: 0.8060 L23: -0.8546
REMARK 3 S TENSOR
REMARK 3 S11: 0.0451 S12: 0.3937 S13: -0.6475
REMARK 3 S21: -0.2105 S22: -0.0274 S23: 0.1085
REMARK 3 S31: 0.3726 S32: -0.1047 S33: -0.0177
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 84 A 90
REMARK 3 ORIGIN FOR THE GROUP (A): -22.4693 69.8874 22.2340
REMARK 3 T TENSOR
REMARK 3 T11: 0.2783 T22: 0.2255
REMARK 3 T33: 0.1451 T12: 0.0126
REMARK 3 T13: -0.0522 T23: 0.0846
REMARK 3 L TENSOR
REMARK 3 L11: 2.3110 L22: 7.2136
REMARK 3 L33: 2.2463 L12: -2.7582
REMARK 3 L13: 1.1216 L23: 1.2400
REMARK 3 S TENSOR
REMARK 3 S11: 0.0299 S12: 0.0299 S13: -0.4557
REMARK 3 S21: 0.2405 S22: -0.0176 S23: -0.5081
REMARK 3 S31: 0.2309 S32: -0.0486 S33: -0.0123
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 91 A 95
REMARK 3 ORIGIN FOR THE GROUP (A): -13.0327 79.6516 17.8851
REMARK 3 T TENSOR
REMARK 3 T11: 0.1309 T22: 0.1542
REMARK 3 T33: 0.3907 T12: 0.0212
REMARK 3 T13: 0.0544 T23: 0.1078
REMARK 3 L TENSOR
REMARK 3 L11: 2.5955 L22: 8.3651
REMARK 3 L33: 0.7354 L12: -0.2817
REMARK 3 L13: 0.4531 L23: -2.3880
REMARK 3 S TENSOR
REMARK 3 S11: 0.0452 S12: 0.1563 S13: 0.1441
REMARK 3 S21: -0.1501 S22: -0.0373 S23: -1.6111
REMARK 3 S31: 0.1573 S32: 0.0524 S33: -0.0080
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 : A 96 A 99
REMARK 3 ORIGIN FOR THE GROUP (A): -16.0889 79.5238 10.2211
REMARK 3 T TENSOR
REMARK 3 T11: 0.3776 T22: 0.3065
REMARK 3 T33: 0.2917 T12: 0.0353
REMARK 3 T13: 0.2086 T23: 0.1340
REMARK 3 L TENSOR
REMARK 3 L11: 5.1478 L22: 6.0022
REMARK 3 L33: 1.2852 L12: 1.1157
REMARK 3 L13: -0.9162 L23: 2.3429
REMARK 3 S TENSOR
REMARK 3 S11: 0.0454 S12: 0.7330 S13: 0.4829
REMARK 3 S21: -1.2550 S22: -0.0589 S23: -0.9938
REMARK 3 S31: -0.3127 S32: -0.1908 S33: 0.0136
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 : A 100 A 108
REMARK 3 ORIGIN FOR THE GROUP (A): -20.4176 71.1760 11.5248
REMARK 3 T TENSOR
REMARK 3 T11: 0.3300 T22: 0.2585
REMARK 3 T33: 0.1227 T12: 0.0491
REMARK 3 T13: 0.0846 T23: 0.0478
REMARK 3 L TENSOR
REMARK 3 L11: 4.0946 L22: 11.4915
REMARK 3 L33: 5.1964 L12: -0.9188
REMARK 3 L13: 1.1354 L23: -1.1781
REMARK 3 S TENSOR
REMARK 3 S11: 0.0914 S12: 0.5059 S13: -0.4812
REMARK 3 S21: -1.0873 S22: -0.0730 S23: -0.6865
REMARK 3 S31: 0.4525 S32: -0.0312 S33: -0.0184
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 2 B 5
REMARK 3 ORIGIN FOR THE GROUP (A): -14.3353 51.4626 37.0056
REMARK 3 T TENSOR
REMARK 3 T11: 0.9962 T22: 0.3535
REMARK 3 T33: 0.7791 T12: -0.0084
REMARK 3 T13: -0.5207 T23: 0.2853
REMARK 3 L TENSOR
REMARK 3 L11: 2.0971 L22: 4.8877
REMARK 3 L33: 2.2607 L12: 0.2108
REMARK 3 L13: -1.0994 L23: -2.9656
REMARK 3 S TENSOR
REMARK 3 S11: 0.1637 S12: -0.8971 S13: -0.8302
REMARK 3 S21: 2.3884 S22: 0.0533 S23: -1.2021
REMARK 3 S31: 0.2089 S32: 0.0403 S33: -0.2170
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 6 B 10
REMARK 3 ORIGIN FOR THE GROUP (A): -5.7766 53.8456 26.2794
REMARK 3 T TENSOR
REMARK 3 T11: 0.3780 T22: 0.1766
REMARK 3 T33: 1.1668 T12: 0.0590
REMARK 3 T13: -0.3756 T23: 0.0772
REMARK 3 L TENSOR
REMARK 3 L11: 3.5939 L22: 7.0221
REMARK 3 L33: 0.0115 L12: -0.4852
REMARK 3 L13: 0.0153 L23: 0.2799
REMARK 3 S TENSOR
REMARK 3 S11: 0.2468 S12: -0.0961 S13: -0.6750
REMARK 3 S21: 0.7888 S22: 0.0473 S23: -2.3113
REMARK 3 S31: 0.1478 S32: 0.1855 S33: -0.2941
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 11 B 15
REMARK 3 ORIGIN FOR THE GROUP (A): -8.5124 47.9999 22.7662
REMARK 3 T TENSOR
REMARK 3 T11: 0.3306 T22: 0.1437
REMARK 3 T33: 1.1124 T12: 0.0675
REMARK 3 T13: -0.2661 T23: 0.0262
REMARK 3 L TENSOR
REMARK 3 L11: 4.5651 L22: 8.9442
REMARK 3 L33: 1.1998 L12: -0.9730
REMARK 3 L13: 1.6600 L23: -2.6351
REMARK 3 S TENSOR
REMARK 3 S11: 0.2870 S12: 0.3526 S13: -1.0258
REMARK 3 S21: 0.1249 S22: -0.0257 S23: -2.0543
REMARK 3 S31: 0.2794 S32: 0.2088 S33: -0.2614
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 16 B 20
REMARK 3 ORIGIN FOR THE GROUP (A): -13.2095 43.4642 22.1470
REMARK 3 T TENSOR
REMARK 3 T11: 0.3529 T22: 0.1206
REMARK 3 T33: 1.0001 T12: 0.0532
REMARK 3 T13: -0.2707 T23: 0.0286
REMARK 3 L TENSOR
REMARK 3 L11: 2.2618 L22: 12.5333
REMARK 3 L33: 1.5836 L12: -0.4438
REMARK 3 L13: 1.8289 L23: -0.9567
REMARK 3 S TENSOR
REMARK 3 S11: 0.3432 S12: 0.0927 S13: -1.1836
REMARK 3 S21: 0.3343 S22: -0.0073 S23: -1.3341
REMARK 3 S31: 0.3530 S32: 0.0873 S33: -0.3360
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 21 B 24
REMARK 3 ORIGIN FOR THE GROUP (A): -19.6324 48.7451 26.3428
REMARK 3 T TENSOR
REMARK 3 T11: 0.4092 T22: 0.1491
REMARK 3 T33: 0.5908 T12: -0.0051
REMARK 3 T13: -0.2316 T23: 0.1440
REMARK 3 L TENSOR
REMARK 3 L11: 4.1575 L22: 5.7985
REMARK 3 L33: 0.9604 L12: -1.9612
REMARK 3 L13: 0.1814 L23: -0.7916
REMARK 3 S TENSOR
REMARK 3 S11: 0.2446 S12: -0.0930 S13: -1.1184
REMARK 3 S21: 0.7358 S22: 0.0016 S23: -0.7242
REMARK 3 S31: 0.3712 S32: -0.0071 S33: -0.2462
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 25 B 28
REMARK 3 ORIGIN FOR THE GROUP (A): -14.5600 59.7205 26.1231
REMARK 3 T TENSOR
REMARK 3 T11: 0.3366 T22: 0.1783
REMARK 3 T33: 0.4920 T12: 0.0243
REMARK 3 T13: -0.2204 T23: 0.1039
REMARK 3 L TENSOR
REMARK 3 L11: 2.0018 L22: 10.9202
REMARK 3 L33: 0.9493 L12: 2.7174
REMARK 3 L13: 0.8649 L23: 3.2110
REMARK 3 S TENSOR
REMARK 3 S11: 0.1938 S12: -0.1205 S13: -0.5109
REMARK 3 S21: 0.7767 S22: -0.0266 S23: -1.2453
REMARK 3 S31: 0.1778 S32: -0.0266 S33: -0.1673
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 29 B 36
REMARK 3 ORIGIN FOR THE GROUP (A): -14.1999 68.9523 28.8820
REMARK 3 T TENSOR
REMARK 3 T11: 0.3913 T22: 0.2136
REMARK 3 T33: 0.3992 T12: 0.0125
REMARK 3 T13: -0.2521 T23: 0.1016
REMARK 3 L TENSOR
REMARK 3 L11: 5.6309 L22: 7.5810
REMARK 3 L33: 0.4011 L12: -0.8784
REMARK 3 L13: -1.4000 L23: 0.8455
REMARK 3 S TENSOR
REMARK 3 S11: 0.0805 S12: -0.3860 S13: -0.2912
REMARK 3 S21: 1.1733 S22: 0.0010 S23: -1.6011
REMARK 3 S31: 0.1652 S32: 0.1853 S33: -0.0815
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 37 B 42
REMARK 3 ORIGIN FOR THE GROUP (A): -20.9935 62.4568 34.3362
REMARK 3 T TENSOR
REMARK 3 T11: 0.7354 T22: 0.3350
REMARK 3 T33: 0.2934 T12: -0.0161
REMARK 3 T13: -0.2076 T23: 0.1887
REMARK 3 L TENSOR
REMARK 3 L11: 2.6909 L22: 4.5621
REMARK 3 L33: 0.4644 L12: 0.7143
REMARK 3 L13: 0.3845 L23: 1.3666
REMARK 3 S TENSOR
REMARK 3 S11: 0.0792 S12: -0.3067 S13: -0.5555
REMARK 3 S21: 1.4198 S22: 0.0449 S23: -0.7148
REMARK 3 S31: 0.2534 S32: -0.0042 S33: -0.1242
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 43 B 49
REMARK 3 ORIGIN FOR THE GROUP (A): -23.6088 52.9268 37.3639
REMARK 3 T TENSOR
REMARK 3 T11: 0.9917 T22: 0.3827
REMARK 3 T33: 0.4742 T12: -0.0523
REMARK 3 T13: -0.1864 T23: 0.3223
REMARK 3 L TENSOR
REMARK 3 L11: 4.1590 L22: 5.7299
REMARK 3 L33: 3.0709 L12: -0.8236
REMARK 3 L13: 2.2227 L23: -0.3432
REMARK 3 S TENSOR
REMARK 3 S11: 0.1414 S12: -0.6814 S13: -0.6404
REMARK 3 S21: 2.0586 S22: 0.0447 S23: -0.1932
REMARK 3 S31: 0.0611 S32: -0.1516 S33: -0.1862
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 50 B 56
REMARK 3 ORIGIN FOR THE GROUP (A): -21.5429 47.4466 32.1899
REMARK 3 T TENSOR
REMARK 3 T11: 0.6893 T22: 0.2344
REMARK 3 T33: 0.6375 T12: -0.0311
REMARK 3 T13: -0.2626 T23: 0.2623
REMARK 3 L TENSOR
REMARK 3 L11: 4.5214 L22: 8.7109
REMARK 3 L33: 3.5677 L12: -0.8798
REMARK 3 L13: 0.2767 L23: -0.5482
REMARK 3 S TENSOR
REMARK 3 S11: 0.2627 S12: -0.6075 S13: -1.4318
REMARK 3 S21: 1.6053 S22: -0.0248 S23: -0.2733
REMARK 3 S31: 0.5972 S32: -0.3295 S33: -0.2378
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 57 B 64
REMARK 3 ORIGIN FOR THE GROUP (A): -7.8950 61.1355 24.8009
REMARK 3 T TENSOR
REMARK 3 T11: 0.2810 T22: 0.1685
REMARK 3 T33: 0.8386 T12: 0.0490
REMARK 3 T13: -0.2474 T23: 0.0671
REMARK 3 L TENSOR
REMARK 3 L11: 4.8247 L22: 9.9028
REMARK 3 L33: 1.1445 L12: 0.5876
REMARK 3 L13: 0.9379 L23: -0.3161
REMARK 3 S TENSOR
REMARK 3 S11: 0.1812 S12: 0.0835 S13: -0.4111
REMARK 3 S21: 0.5052 S22: 0.0008 S23: -2.1884
REMARK 3 S31: 0.0943 S32: 0.1990 S33: -0.1820
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 65 B 69
REMARK 3 ORIGIN FOR THE GROUP (A): -10.2779 58.1550 15.6888
REMARK 3 T TENSOR
REMARK 3 T11: 0.2665 T22: 0.2041
REMARK 3 T33: 0.7158 T12: 0.0755
REMARK 3 T13: 0.0471 T23: -0.0228
REMARK 3 L TENSOR
REMARK 3 L11: 3.0550 L22: 6.3284
REMARK 3 L33: 0.0104 L12: -0.4954
REMARK 3 L13: -0.0212 L23: -0.2499
REMARK 3 S TENSOR
REMARK 3 S11: 0.2351 S12: 0.4842 S13: -0.5986
REMARK 3 S21: -0.5884 S22: -0.0401 S23: -1.6909
REMARK 3 S31: 0.1947 S32: 0.0524 S33: -0.1950
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 70 B 73
REMARK 3 ORIGIN FOR THE GROUP (A): -15.8474 60.7366 14.0098
REMARK 3 T TENSOR
REMARK 3 T11: 0.2532 T22: 0.1668
REMARK 3 T33: 0.3436 T12: 0.0616
REMARK 3 T13: 0.0530 T23: -0.0090
REMARK 3 L TENSOR
REMARK 3 L11: 0.8900 L22: 1.9035
REMARK 3 L33: 0.1403 L12: 0.2053
REMARK 3 L13: 0.2003 L23: -0.3742
REMARK 3 S TENSOR
REMARK 3 S11: 0.2514 S12: 0.2913 S13: -0.8487
REMARK 3 S21: -0.7027 S22: -0.0794 S23: -1.2058
REMARK 3 S31: 0.4774 S32: 0.1737 S33: -0.1720
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 74 B 77
REMARK 3 ORIGIN FOR THE GROUP (A): -18.1976 64.5938 22.2697
REMARK 3 T TENSOR
REMARK 3 T11: 0.2271 T22: 0.1590
REMARK 3 T33: 0.2463 T12: 0.0160
REMARK 3 T13: -0.0838 T23: 0.0757
REMARK 3 L TENSOR
REMARK 3 L11: 3.3295 L22: 6.9202
REMARK 3 L33: 0.3200 L12: -0.1677
REMARK 3 L13: 0.5224 L23: -1.3067
REMARK 3 S TENSOR
REMARK 3 S11: 0.1116 S12: 0.2214 S13: -0.4743
REMARK 3 S21: 0.0970 S22: 0.0034 S23: -0.7618
REMARK 3 S31: 0.2787 S32: -0.1860 S33: -0.1150
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 78 B 82
REMARK 3 ORIGIN FOR THE GROUP (A): -21.1487 50.6853 21.9807
REMARK 3 T TENSOR
REMARK 3 T11: 0.2869 T22: 0.1259
REMARK 3 T33: 0.4708 T12: 0.0104
REMARK 3 T13: -0.1596 T23: 0.0693
REMARK 3 L TENSOR
REMARK 3 L11: 3.8100 L22: 6.6353
REMARK 3 L33: 1.4326 L12: 0.0327
REMARK 3 L13: -0.2202 L23: -1.7067
REMARK 3 S TENSOR
REMARK 3 S11: 0.2207 S12: 0.0670 S13: -1.1418
REMARK 3 S21: 0.2282 S22: -0.0189 S23: -0.4578
REMARK 3 S31: 0.4356 S32: -0.0776 S33: -0.2019
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 83 B 86
REMARK 3 ORIGIN FOR THE GROUP (A): -19.2588 45.1436 17.9908
REMARK 3 T TENSOR
REMARK 3 T11: 0.3369 T22: 0.1380
REMARK 3 T33: 0.7250 T12: 0.0394
REMARK 3 T13: -0.1718 T23: -0.0247
REMARK 3 L TENSOR
REMARK 3 L11: 1.1967 L22: 9.4376
REMARK 3 L33: 0.6210 L12: -3.3462
REMARK 3 L13: 0.8541 L23: -2.3577
REMARK 3 S TENSOR
REMARK 3 S11: 0.3227 S12: 0.4124 S13: -1.2023
REMARK 3 S21: -0.5860 S22: -0.0636 S23: -0.7761
REMARK 3 S31: 0.5200 S32: 0.1066 S33: -0.2592
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 : B 87 B 91
REMARK 3 ORIGIN FOR THE GROUP (A): -24.6382 55.9282 18.6903
REMARK 3 T TENSOR
REMARK 3 T11: 0.2395 T22: 0.1333
REMARK 3 T33: 0.2792 T12: 0.0097
REMARK 3 T13: -0.0938 T23: 0.0346
REMARK 3 L TENSOR
REMARK 3 L11: 0.3875 L22: 6.7403
REMARK 3 L33: 0.0339 L12: -1.6154
REMARK 3 L13: -0.1146 L23: 0.4780
REMARK 3 S TENSOR
REMARK 3 S11: 0.2345 S12: 0.2916 S13: -0.8584
REMARK 3 S21: -0.3825 S22: -0.0518 S23: -0.1341
REMARK 3 S31: 0.2144 S32: -0.0054 S33: -0.1826
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 : B 92 B 96
REMARK 3 ORIGIN FOR THE GROUP (A): -27.6019 61.2860 30.9039
REMARK 3 T TENSOR
REMARK 3 T11: 0.5564 T22: 0.3007
REMARK 3 T33: 0.2497 T12: -0.0405
REMARK 3 T13: -0.0283 T23: 0.1831
REMARK 3 L TENSOR
REMARK 3 L11: 1.4654 L22: 4.8292
REMARK 3 L33: 0.2400 L12: -0.2581
REMARK 3 L13: -0.4994 L23: 0.5607
REMARK 3 S TENSOR
REMARK 3 S11: 0.1765 S12: -0.6027 S13: -0.6841
REMARK 3 S21: 1.5050 S22: -0.0356 S23: 0.2893
REMARK 3 S31: 0.1957 S32: -0.1029 S33: -0.1409
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 : B 97 B 103
REMARK 3 ORIGIN FOR THE GROUP (A): -30.4864 56.2363 28.8279
REMARK 3 T TENSOR
REMARK 3 T11: 0.4635 T22: 0.2343
REMARK 3 T33: 0.3658 T12: -0.0585
REMARK 3 T13: -0.0104 T23: 0.1937
REMARK 3 L TENSOR
REMARK 3 L11: 4.2347 L22: 6.5677
REMARK 3 L33: 2.2753 L12: -1.9083
REMARK 3 L13: -0.8731 L23: 2.3486
REMARK 3 S TENSOR
REMARK 3 S11: 0.1832 S12: -0.4362 S13: -0.5513
REMARK 3 S21: 1.1614 S22: -0.0397 S23: 0.6786
REMARK 3 S31: -0.0226 S32: -0.3130 S33: -0.1436
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 : B 104 B 108
REMARK 3 ORIGIN FOR THE GROUP (A): -30.9196 48.3259 25.9310
REMARK 3 T TENSOR
REMARK 3 T11: 0.4113 T22: 0.1779
REMARK 3 T33: 0.6145 T12: -0.0702
REMARK 3 T13: -0.0827 T23: 0.1794
REMARK 3 L TENSOR
REMARK 3 L11: 5.5871 L22: 10.4907
REMARK 3 L33: 4.0046 L12: -4.7306
REMARK 3 L13: 2.6043 L23: 1.8870
REMARK 3 S TENSOR
REMARK 3 S11: 0.2667 S12: 0.0172 S13: -1.4447
REMARK 3 S21: 0.5609 S22: -0.1166 S23: 0.6222
REMARK 3 S31: 0.6808 S32: -0.0071 S33: -0.1501
REMARK 3
REMARK 3 BULK SOLVENT MODELLING.
REMARK 3 METHOD USED : MASK BULK SOLVENT
REMARK 3 PARAMETERS FOR MASK CALCULATION
REMARK 3 VDW PROBE RADIUS : 1.40
REMARK 3 ION PROBE RADIUS : 0.80
REMARK 3 SHRINKAGE RADIUS : 0.80
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2H71 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 05-JUN-06.
REMARK 100 THE DEPOSITION ID IS D_1000038009.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 02-FEB-05
REMARK 200 TEMPERATURE (KELVIN) : 100.0
REMARK 200 PH : 3.50
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : ESRF
REMARK 200 BEAMLINE : BM16
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 1.07238
REMARK 200 MONOCHROMATOR : NULL
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : CCD
REMARK 200 DETECTOR MANUFACTURER : MAR CCD 165 MM
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : MOSFLM
REMARK 200 DATA SCALING SOFTWARE : SCALEPACK, HKL-2000
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 13367
REMARK 200 RESOLUTION RANGE HIGH (A) : 2.200
REMARK 200 RESOLUTION RANGE LOW (A) : 40.000
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 98.9
REMARK 200 DATA REDUNDANCY : 7.300
REMARK 200 R MERGE (I) : 0.05600
REMARK 200 R SYM (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 28.8000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.20
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.24
REMARK 200 COMPLETENESS FOR SHELL (%) : 97.1
REMARK 200 DATA REDUNDANCY IN SHELL : 6.70
REMARK 200 R MERGE FOR SHELL (I) : 0.04400
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR SHELL : 3.550
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: MOLREP
REMARK 200 STARTING MODEL: 2TRX_A
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 53.33
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.69
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 60% (V/V) MPD, AC2CU 1 MM, HEPES 15 MM
REMARK 280 PH 7.0, COUNTERDIFFUSION, TEMPERATURE 277K, PH 3.50
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 13.94500
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 27.89000
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 20.91750
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 34.86250
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 6.97250
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1, 2
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 350
REMARK 350 BIOMOLECULE: 2
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 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 1
REMARK 465 SER B 1
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 LYS A 100 NZ
REMARK 470 LYS B 69 CG CD CE NZ
REMARK 470 LYS B 90 CE NZ
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 PRO A 64 C - N - CA ANGL. DEV. = 10.2 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 ARG A 73 33.01 -152.39
REMARK 500 ASN B 83 52.62 32.70
REMARK 500 ASN B 83 56.51 28.09
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MPD A 501
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MPD A 502
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 2TRX RELATED DB: PDB
REMARK 900 RELATED ID: 1ZZY RELATED DB: PDB
REMARK 900 RELATED ID: 2FCH RELATED DB: PDB
REMARK 900 RELATED ID: 2FD3 RELATED DB: PDB
REMARK 900 RELATED ID: 2H6X RELATED DB: PDB
REMARK 900 RELATED ID: 2H6Y RELATED DB: PDB
REMARK 900 RELATED ID: 2H7Z RELATED DB: PDB
REMARK 900 RELATED ID: 2H70 RELATED DB: PDB
REMARK 900 RELATED ID: 2H72 RELATED DB: PDB
REMARK 900 RELATED ID: 2H73 RELATED DB: PDB
REMARK 900 RELATED ID: 2H74 RELATED DB: PDB
REMARK 900 RELATED ID: 2H75 RELATED DB: PDB
REMARK 900 RELATED ID: 2H76 RELATED DB: PDB
DBREF 2H71 A 1 108 UNP Q2M889 Q2M889_ECOLI 2 109
DBREF 2H71 B 1 108 UNP Q2M889 Q2M889_ECOLI 2 109
SEQADV 2H71 GLU A 47 UNP Q2M889 ASP 48 ENGINEERED MUTATION
SEQADV 2H71 GLU B 47 UNP Q2M889 ASP 48 ENGINEERED MUTATION
SEQRES 1 A 108 SER ASP LYS ILE ILE HIS LEU THR ASP ASP SER PHE ASP
SEQRES 2 A 108 THR ASP VAL LEU LYS ALA ASP GLY ALA ILE LEU VAL ASP
SEQRES 3 A 108 PHE TRP ALA GLU TRP CYS GLY PRO CYS LYS MET ILE ALA
SEQRES 4 A 108 PRO ILE LEU ASP GLU ILE ALA GLU GLU TYR GLN GLY LYS
SEQRES 5 A 108 LEU THR VAL ALA LYS LEU ASN ILE ASP GLN ASN PRO GLY
SEQRES 6 A 108 THR ALA PRO LYS TYR GLY ILE ARG GLY ILE PRO THR LEU
SEQRES 7 A 108 LEU LEU PHE LYS ASN GLY GLU VAL ALA ALA THR LYS VAL
SEQRES 8 A 108 GLY ALA LEU SER LYS GLY GLN LEU LYS GLU PHE LEU ASP
SEQRES 9 A 108 ALA ASN LEU ALA
SEQRES 1 B 108 SER ASP LYS ILE ILE HIS LEU THR ASP ASP SER PHE ASP
SEQRES 2 B 108 THR ASP VAL LEU LYS ALA ASP GLY ALA ILE LEU VAL ASP
SEQRES 3 B 108 PHE TRP ALA GLU TRP CYS GLY PRO CYS LYS MET ILE ALA
SEQRES 4 B 108 PRO ILE LEU ASP GLU ILE ALA GLU GLU TYR GLN GLY LYS
SEQRES 5 B 108 LEU THR VAL ALA LYS LEU ASN ILE ASP GLN ASN PRO GLY
SEQRES 6 B 108 THR ALA PRO LYS TYR GLY ILE ARG GLY ILE PRO THR LEU
SEQRES 7 B 108 LEU LEU PHE LYS ASN GLY GLU VAL ALA ALA THR LYS VAL
SEQRES 8 B 108 GLY ALA LEU SER LYS GLY GLN LEU LYS GLU PHE LEU ASP
SEQRES 9 B 108 ALA ASN LEU ALA
HET MPD A 501 8
HET MPD A 502 8
HETNAM MPD (4S)-2-METHYL-2,4-PENTANEDIOL
FORMUL 3 MPD 2(C6 H14 O2)
FORMUL 5 HOH *96(H2 O)
HELIX 1 1 SER A 11 LEU A 17 1 7
HELIX 2 2 CYS A 32 TYR A 49 1 18
HELIX 3 3 GLY A 65 TYR A 70 1 6
HELIX 4 4 SER A 95 ALA A 108 1 14
HELIX 5 5 SER B 11 VAL B 16 1 6
HELIX 6 6 CYS B 32 TYR B 49 1 18
HELIX 7 7 GLY B 65 TYR B 70 1 6
HELIX 8 8 SER B 95 ALA B 108 1 14
SHEET 1 A 5 ILE A 5 HIS A 6 0
SHEET 2 A 5 LEU A 53 ASN A 59 1 O LYS A 57 N ILE A 5
SHEET 3 A 5 ALA A 22 TRP A 28 1 N ASP A 26 O ALA A 56
SHEET 4 A 5 THR A 77 LYS A 82 -1 O THR A 77 N PHE A 27
SHEET 5 A 5 GLU A 85 VAL A 91 -1 O ALA A 87 N LEU A 80
SHEET 1 B 5 ILE B 5 HIS B 6 0
SHEET 2 B 5 LEU B 53 ASN B 59 1 O LYS B 57 N ILE B 5
SHEET 3 B 5 ALA B 22 TRP B 28 1 N ASP B 26 O ALA B 56
SHEET 4 B 5 THR B 77 LYS B 82 -1 O PHE B 81 N ILE B 23
SHEET 5 B 5 GLU B 85 VAL B 86 -1 O GLU B 85 N LYS B 82
SSBOND 1 CYS A 32 CYS A 35 1555 1555 2.09
SSBOND 2 CYS B 32 CYS B 35 1555 1555 2.07
CISPEP 1 ILE A 75 PRO A 76 0 -1.36
CISPEP 2 ILE B 75 PRO B 76 0 0.76
SITE 1 AC1 1 ILE A 60
SITE 1 AC2 4 ALA A 22 GLY A 51 LEU A 53 THR A 54
CRYST1 102.949 102.949 41.835 90.00 90.00 120.00 P 61 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 0.009714 0.005608 0.000000 0.00000
SCALE2 0.000000 0.011216 0.000000 0.00000
SCALE3 0.000000 0.000000 0.023903 0.00000
(ATOM LINES ARE NOT SHOWN.)
END
