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- PDB-3znj: Crystal structure of unliganded ClcF from R.opacus 1CP in crystal... -

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Basic information

Entry
Database: PDB / ID: 3znj
TitleCrystal structure of unliganded ClcF from R.opacus 1CP in crystal form 1.
Components5-CHLOROMUCONOLACTONE DEHALOGENASE
KeywordsLYASE / FERREDOXIN FOLD / DEHALOGENATION / 3-CHLOROCATECHOL PATHWAY
Function / homology
Function and homology information


muconolactone Delta-isomerase / muconolactone delta-isomerase activity / beta-ketoadipate pathway
Similarity search - Function
Muconolactone delta-isomerase / Muconolactone isomerase domain / Muconolactone delta-isomerase / Dimeric alpha+beta barrel / Dimeric alpha-beta barrel / Alpha-Beta Plaits / 2-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
Muconolactone Delta-isomerase
Similarity search - Component
Biological speciesRHODOCOCCUS OPACUS (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.1 Å
AuthorsRoth, C. / Groening, J.A.D. / Kaschabek, S.R. / Schloemann, M. / Straeter, N.
Citation
Journal: Mol.Microbiol. / Year: 2013
Title: Crystal Structure and Catalytic Mechanism of Chloromuconolactone Dehalogenase Clcf from Rhodococcus Opacus 1Cp.
Authors: Roth, C. / Janosch, A.D. / Kaschabek, S.R. / Schloemann, M. / Straeter, N.
#1: Journal: Acta Crystallogr.,Sect.F / Year: 2012
Title: Crystallization and Preliminary Characterization of Chloromuconolactone Dehalogenase from Rhodococcus Opacus 1Cp.
Authors: Roth, C. / Kaschabek, S.R. / Groning, J.A.D. / Handrek, T. / Schlomann, M. / Strater, N.
History
DepositionFeb 14, 2013Deposition site: PDBE / Processing site: PDBE
Revision 1.0Mar 6, 2013Provider: repository / Type: Initial release
Revision 1.1Mar 20, 2013Group: Atomic model / Other
Revision 1.2Apr 24, 2013Group: Database references
Revision 1.3Dec 20, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Remark 700 SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "1A" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "1A" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "2A" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "4A" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "6A" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "8A" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "AA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "CA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "EA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "GA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "IA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "KA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "MA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "OA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "RA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "TA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "VA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "XA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "AA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "CA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "EA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
1: 5-CHLOROMUCONOLACTONE DEHALOGENASE
2: 5-CHLOROMUCONOLACTONE DEHALOGENASE
3: 5-CHLOROMUCONOLACTONE DEHALOGENASE
4: 5-CHLOROMUCONOLACTONE DEHALOGENASE
5: 5-CHLOROMUCONOLACTONE DEHALOGENASE
6: 5-CHLOROMUCONOLACTONE DEHALOGENASE
7: 5-CHLOROMUCONOLACTONE DEHALOGENASE
8: 5-CHLOROMUCONOLACTONE DEHALOGENASE
9: 5-CHLOROMUCONOLACTONE DEHALOGENASE
A: 5-CHLOROMUCONOLACTONE DEHALOGENASE
B: 5-CHLOROMUCONOLACTONE DEHALOGENASE
C: 5-CHLOROMUCONOLACTONE DEHALOGENASE
D: 5-CHLOROMUCONOLACTONE DEHALOGENASE
E: 5-CHLOROMUCONOLACTONE DEHALOGENASE
F: 5-CHLOROMUCONOLACTONE DEHALOGENASE
G: 5-CHLOROMUCONOLACTONE DEHALOGENASE
H: 5-CHLOROMUCONOLACTONE DEHALOGENASE
I: 5-CHLOROMUCONOLACTONE DEHALOGENASE
J: 5-CHLOROMUCONOLACTONE DEHALOGENASE
K: 5-CHLOROMUCONOLACTONE DEHALOGENASE
L: 5-CHLOROMUCONOLACTONE DEHALOGENASE
M: 5-CHLOROMUCONOLACTONE DEHALOGENASE
N: 5-CHLOROMUCONOLACTONE DEHALOGENASE
O: 5-CHLOROMUCONOLACTONE DEHALOGENASE
P: 5-CHLOROMUCONOLACTONE DEHALOGENASE
R: 5-CHLOROMUCONOLACTONE DEHALOGENASE
S: 5-CHLOROMUCONOLACTONE DEHALOGENASE
T: 5-CHLOROMUCONOLACTONE DEHALOGENASE
U: 5-CHLOROMUCONOLACTONE DEHALOGENASE
V: 5-CHLOROMUCONOLACTONE DEHALOGENASE
W: 5-CHLOROMUCONOLACTONE DEHALOGENASE
X: 5-CHLOROMUCONOLACTONE DEHALOGENASE
Y: 5-CHLOROMUCONOLACTONE DEHALOGENASE
Z: 5-CHLOROMUCONOLACTONE DEHALOGENASE
a: 5-CHLOROMUCONOLACTONE DEHALOGENASE
b: 5-CHLOROMUCONOLACTONE DEHALOGENASE
c: 5-CHLOROMUCONOLACTONE DEHALOGENASE
d: 5-CHLOROMUCONOLACTONE DEHALOGENASE
e: 5-CHLOROMUCONOLACTONE DEHALOGENASE
f: 5-CHLOROMUCONOLACTONE DEHALOGENASE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)454,688158
Polymers448,42940
Non-polymers6,259118
Water49,6312755
1
1: 5-CHLOROMUCONOLACTONE DEHALOGENASE
2: 5-CHLOROMUCONOLACTONE DEHALOGENASE
3: 5-CHLOROMUCONOLACTONE DEHALOGENASE
4: 5-CHLOROMUCONOLACTONE DEHALOGENASE
5: 5-CHLOROMUCONOLACTONE DEHALOGENASE
V: 5-CHLOROMUCONOLACTONE DEHALOGENASE
W: 5-CHLOROMUCONOLACTONE DEHALOGENASE
X: 5-CHLOROMUCONOLACTONE DEHALOGENASE
Y: 5-CHLOROMUCONOLACTONE DEHALOGENASE
Z: 5-CHLOROMUCONOLACTONE DEHALOGENASE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)113,64139
Polymers112,10710
Non-polymers1,53429
Water18010
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area32060 Å2
ΔGint-124.5 kcal/mol
Surface area40130 Å2
MethodPISA
2
A: 5-CHLOROMUCONOLACTONE DEHALOGENASE
B: 5-CHLOROMUCONOLACTONE DEHALOGENASE
C: 5-CHLOROMUCONOLACTONE DEHALOGENASE
D: 5-CHLOROMUCONOLACTONE DEHALOGENASE
E: 5-CHLOROMUCONOLACTONE DEHALOGENASE
F: 5-CHLOROMUCONOLACTONE DEHALOGENASE
G: 5-CHLOROMUCONOLACTONE DEHALOGENASE
H: 5-CHLOROMUCONOLACTONE DEHALOGENASE
I: 5-CHLOROMUCONOLACTONE DEHALOGENASE
J: 5-CHLOROMUCONOLACTONE DEHALOGENASE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)113,70340
Polymers112,10710
Non-polymers1,59630
Water18010
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area32340 Å2
ΔGint-114.5 kcal/mol
Surface area40380 Å2
MethodPISA
3
6: 5-CHLOROMUCONOLACTONE DEHALOGENASE
7: 5-CHLOROMUCONOLACTONE DEHALOGENASE
8: 5-CHLOROMUCONOLACTONE DEHALOGENASE
9: 5-CHLOROMUCONOLACTONE DEHALOGENASE
a: 5-CHLOROMUCONOLACTONE DEHALOGENASE
b: 5-CHLOROMUCONOLACTONE DEHALOGENASE
c: 5-CHLOROMUCONOLACTONE DEHALOGENASE
d: 5-CHLOROMUCONOLACTONE DEHALOGENASE
e: 5-CHLOROMUCONOLACTONE DEHALOGENASE
f: 5-CHLOROMUCONOLACTONE DEHALOGENASE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)113,70340
Polymers112,10710
Non-polymers1,59630
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area31920 Å2
ΔGint-125.4 kcal/mol
Surface area40460 Å2
MethodPISA
4
K: 5-CHLOROMUCONOLACTONE DEHALOGENASE
L: 5-CHLOROMUCONOLACTONE DEHALOGENASE
M: 5-CHLOROMUCONOLACTONE DEHALOGENASE
N: 5-CHLOROMUCONOLACTONE DEHALOGENASE
O: 5-CHLOROMUCONOLACTONE DEHALOGENASE
P: 5-CHLOROMUCONOLACTONE DEHALOGENASE
R: 5-CHLOROMUCONOLACTONE DEHALOGENASE
S: 5-CHLOROMUCONOLACTONE DEHALOGENASE
T: 5-CHLOROMUCONOLACTONE DEHALOGENASE
U: 5-CHLOROMUCONOLACTONE DEHALOGENASE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)113,64139
Polymers112,10710
Non-polymers1,53429
Water18010
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area32080 Å2
ΔGint-118.5 kcal/mol
Surface area40610 Å2
MethodPISA
Unit cell
Length a, b, c (Å)151.140, 79.430, 198.970
Angle α, β, γ (deg.)90.00, 93.41, 90.00
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS oper: (Code: given / Matrix: (1), (1), (1))

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Components

#1: Protein ...
5-CHLOROMUCONOLACTONE DEHALOGENASE / CLCF


Mass: 11210.717 Da / Num. of mol.: 40
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) RHODOCOCCUS OPACUS (bacteria) / Strain: 1CP / Plasmid: PETROCLCF / Production host: ESCHERICHIA COLI (E. coli) / References: UniProt: Q8G9L0
#2: Chemical...
ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 40 / Source method: obtained synthetically / Formula: Cl
#3: Chemical...
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 78 / Source method: obtained synthetically / Formula: C2H6O2
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 2755 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.88 Å3/Da / Density % sol: 57.4 % / Description: NONE

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: BESSY / Beamline: 14.2 / Wavelength: 0.91841
DetectorType: MARRESEARCH / Detector: CCD / Details: MIRRORS
RadiationMonochromator: DOUBLE CRYSTAL MONOCHROMATOR / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.91841 Å / Relative weight: 1
ReflectionResolution: 2.1→20 Å / Num. obs: 261677 / % possible obs: 95.3 % / Observed criterion σ(I): 3.3 / Redundancy: 3.3 % / Biso Wilson estimate: 25.74 Å2 / Rmerge(I) obs: 0.04 / Net I/σ(I): 18.2
Reflection shellResolution: 2.1→2.21 Å / Redundancy: 3.3 % / Rmerge(I) obs: 0.18 / Mean I/σ(I) obs: 6.7 / % possible all: 90

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Processing

Software
NameVersionClassification
PHENIX(PHENIX.REFINE: DEV_1172)refinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1MLI

1mli


Resolution: 2.1→19.898 Å / SU ML: 0.2 / σ(F): 0 / Phase error: 21.88 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2235 1340 0.5 %
Rwork0.1641 --
obs0.1644 261632 95.28 %
Solvent computationShrinkage radii: 0.8 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.1→19.898 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms31551 0 352 2755 34658
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00332683
X-RAY DIFFRACTIONf_angle_d0.80744207
X-RAY DIFFRACTIONf_dihedral_angle_d14.51412390
X-RAY DIFFRACTIONf_chiral_restr0.0484629
X-RAY DIFFRACTIONf_plane_restr0.0035692
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.1-2.1750.25481340.184224325X-RAY DIFFRACTION90
2.175-2.26190.27411340.177624629X-RAY DIFFRACTION90
2.2619-2.36470.22041340.181424901X-RAY DIFFRACTION92
2.3647-2.48920.21251340.170125325X-RAY DIFFRACTION93
2.4892-2.64480.24121340.170225814X-RAY DIFFRACTION95
2.6448-2.84850.24391340.181326478X-RAY DIFFRACTION97
2.8485-3.13410.27051340.186126830X-RAY DIFFRACTION99
3.1341-3.58530.25851340.170527135X-RAY DIFFRACTION99
3.5853-4.50850.20391340.144927225X-RAY DIFFRACTION99
4.5085-19.89860.15681340.143927630X-RAY DIFFRACTION99
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
10.04390.0525-0.00850.0428-0.00410.0402-0.14140.1901-0.0365-0.00220.1012-0.1161-0.0063-0.11960.04370.1576-0.0590.01490.2064-0.04370.103747.5522-14.066-15.9187
20.00230.00470.0035-0.00020.01130.00260.0212-0.0031-0.0156-0.04830.0236-0.05610.0429-0.1220.02690.1684-0.03990.02530.1533-0.07340.233348.9543-20.2105-6.9106
30.03840.0018-0.04480.2453-0.22050.4133-0.12080.0664-0.1221-0.06510.1749-0.0576-0.0649-0.03760.09860.136-0.02220.03690.1144-0.02810.148256.9957-12.7684-10.268
40.0033-0.003-0.00080.00370.00020.00240.01030.00270.0202-0.0087-0.0244-0.0171-0.03020.0346-0.00350.14830.03530.0993-0.08760.09330.371663.7739-28.09744.7515
50.0122-0.001-0.01010.0037-0.00890.0108-0.0042-0.02460.04540.1495-0.0181-0.0983-0.0023-0.0366-0.01670.16730.0205-0.0557-0.24440.01410.242255.9356-19.536316.2402
60.00260.0053-0.00560.014-0.00550.0045-0.2004-0.1415-0.0649-0.01920.0253-0.14040.0639-0.0041-0.09810.0730.14270.0095-0.24610.02140.229159.23-30.020514.9766
70.0021-0.00110.0002-0.0015-0.0010.00030.00870.01230.0180.00240.00160.0077-0.0253-0.0063-00.11490.00950.02080.1205-0.01330.283863.3877-16.97169.5171
80.01440.00140.01240.0640.00880.0101-0.1499-0.0591-0.0809-0.01750.069-0.0910.0274-0.017-0.03030.13560.01090.02150.07870.00030.195648.5793-24.519613.1741
90.0011-0.001-0.0003-0.0002-0.00040.0021-0.05710.0008-0.0353-0.01430.0182-0.02140.0389-0.0116-0.01590.2972-0.2310.07350.1129-0.17250.232345.9268-26.3215-9.3083
100.018-0.0158-0.00630.0347-0.00840.0153-0.00890.01280.0330.05630.02610.0195-0.0161-0.06670.02950.1113-0.0359-0.02440.12170.01230.142457.89566.7529-9.2159
110.00330.01380.01040.06480.03590.0294-0.02740.07910.0297-0.1916-0.1022-0.1359-0.0530.0089-0.10310.18280.0024-0.00280.10970.0080.096263.49469.4875-20.2
12-0.00190.0126-0.00730.0830.06150.0593-0.02680.08510.0791-0.0197-0.08760.02470.0515-0.117-0.06490.1327-0.11360.0046-0.2291-0.0190.160168.17934.5792-7.1486
130.00020.0021-00.00080.0005-0.0007-0.00980.09570.0303-0.0309-0.0323-0.0317-0.0013-0.0192-0.03060.1502-0.0235-0.0190.05490.01090.113563.873716.7036-7.5301
140.0581-0.04210.02970.02440.03430.06210.03980.0076-0.0532-0.0138-0.0105-0.08350.0165-0.02680.02210.12-0-0.00510.0794-0.00330.165869.51766.73990.9351
150.0873-0.0059-0.00360.0613-0.01880.0053-0.117-0.0356-0.06070.05820.09240.05620.0349-0.01510.00770.12160.0487-0.00310.0876-0.01230.093869.5405-5.515414.0216
160.0080.01040.00530.0156-0.00430.0034-0.0296-0.0998-0.00940.0626-0.0324-0.13220.00670.0266-0.01390.12620.0452-0.0670.06730.03260.205881.8305-7.237516.3984
170.0467-0.01330.04030.0202-0.02480.0371-0.0274-0.0943-0.08710.0141-0.0894-0.032-0.0083-0.0035-0.03450.12720.09250.0235-0.6611-0.11470.157674.178-3.06924.7231
18-0.00190.00570.0010.0054-0.0004-0.00130.0196-0.0385-0.01320.00460.02640.00780.07050.00130.00930.08290.1041-0.0407-0.14130.00450.177672.6377-14.94498.193
19-0.00280.01030.00770.0003-0.00260.00550.0096-0.0517-0.01930.01450.0025-0.0417-0.016-0.03950.00540.17010.03990.0116-0.1032-0.06710.083766.6733-8.43768.997
200.00340.00050.00180.0024-0.0050.00080.0505-0.02410.0027-0.01930.02-0.0957-0.0148-0.0152-00.1650.00420.03030.1022-0.0280.177671.3108-1.3042-13.8306
210.0204-0.01320.00060.0073-0.0020.0015-0.0184-0.0478-0.0019-0.01040.0426-0.0287-0.0045-0.03980.00410.16170.0008-0.0020.0692-0.00550.116249.303821.06529.837
22-0.00090.0004-0.00060.00330.00160.0016-0.05680.0049-0.0132-0.0202-0.0480.0134-0.0252-0.016400.41530.0884-0.08480.4692-0.0670.160144.630617.6669-12.673
230.0389-0.024-0.00270.00770.00690.0083-0.01450.2550.13140.0311-0.0198-0.0563-0.0585-0.0879-0.01820.13570.06-0.03390.0090.15860.266347.692231.214-4.8048
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1120.00320.02840.02210.03590.00810.0105-0.0752-0.0352-0.05370.2140.2062-0.4244-0.05650.04280.03730.0334-0.2183-0.3720.0072-0.48720.1575-38.122135.877268.6357
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1170.02620.0009-0.01230.0013-0.00180.00970.08820.01470.0172-0.15190.01870.031-0.07310.04020.06230.4582-0.13030.36980.1714-0.202-0.1421-49.257936.859531.8029
1180.0941-0.03970.040.0149-0.01640.02710.1001-0.02090.1089-0.03360.1379-0.0625-0.25380.10890.06250.2348-0.10020.1010.2528-0.09230.2473-45.579937.655745.9135
1190.00010.0027-0.00220.00460.00960.00850.1-0.06950.0839-0.0711-0.00530.0199-0.04380.05270.01750.6769-0.19530.244-0.052-0.07030.2418-50.870648.268640.7363
1200-0.0037-0.0010.0015-0.00070.00210.1018-0.13070.0639-0.08760.0035-0.0174-0.03910.0578-00.3293-0.07490.03860.229-0.04890.1953-54.725642.51146.5743
1210.003-0.00310.00020.0204-0.01010.0252-0.04860.01930.011-0.0013-0.0646-0.0113-0.0164-0.0039-0.02020.0844-0.0425-0.00760.4418-0.35360.7614-33.85241.809359.5962
1220.00830.0219-0.00390.0176-0.02290.0366-0.149-0.1328-0.05070.05480.13720.02810.02190.0756-0.01160.25470.12460.01150.29590.03650.2294-55.06717.669578.8175
1230.00630.0007-0.00110.00020.00330.0034-0.0268-0.04930.00790.0279-0.0210.0535-0.02850.0344-00.22360.0560.0290.3612-0.0130.2458-54.818715.025268.2796
1240.0059-0.0010.00540.01660.01160.0027-0.1124-0.0608-0.104-0.03390.2260.0170.05140.005400.27440.08080.04690.28710.04810.2633-64.786716.179873.6502
125-0.00030.00220.00130.00780.00380.0030.0052-0.0054-0.02920.0480.0107-0.00960.0230.01230.00160.29610.02630.25590.1394-0.17260.5467-65.00286.175153.6579
1260.01380.0041-0.03450.0120.00760.024-0.09990.0089-0.16010.0175-0.05950.2924-0.03640.1176-0.01750.16330.0564-0.04370.1589-0.16840.4045-64.630215.454242.7879
1270.00270.00460.00390.0148-0.00480.0055-0.0090.03330.03140.03130.04020.08520.09280.0650.00160.21340.01410.08110.2392-0.07820.417-62.267812.341853.1465
1280.0011-0.00660.00520.0161-0.0048-0.00060.02530.0159-0.1162-0.07390.09020.1242-0.01780.09470.00020.21680.01220.03140.2593-0.06740.243-53.603917.554147.5415
1290.07430.05980.11520.11050.13010.1853-0.1913-0.0312-0.0642-0.09-0.1240.0963-0.00760.0988-0.02660.190.1020.0540.35920.0220.2696-55.208418.876257.3463
130-0.0030.01030.00520.0269-0.00450.00370.021-0.04160.0163-0.0299-0.01430.0202-0.03040.0409-00.1979-0.00550.00980.34610.00090.1648-74.519231.376780.5288
1310.0058-0.0166-0.00790.11440.06040.0414-0.0875-0.0291-0.08150.1693-0.09640.0919-0.00030.0037-0.02590.23930.02460.030.26370.08360.1915-81.180125.730687.0001
132-0.00010.0008-00.0013-0.0004-0.0003-0.005-0.05190.04470.00290.01760.0097-0.00360.009-00.29060.08830.05480.32710.09330.2921-70.622122.63876.363
1330.0110.0142-0.00380.0172-0.0051-0.0011-0.02670.0172-0.00850.0082-0.04090.0291-0.0196-0.025300.2070.02510.0370.23490.010.2042-85.349234.370980.2947
1340.00330.0014-0.00080.0024-0.00340.0019-0.01190.00640.00230.00650.00960.00550.0116-0.0107-00.17660.02610.00460.2957-0.01980.2472-78.141334.918276.6729
1350.00070.00090.00140.0019-0.0003-0.0007-0.03450.03720.00160.02220.00110.00040.01360.0059-00.151-0.03470.04330.3573-0.07840.3324-95.359324.471163.0814
1360.0174-0.01970.0070.02790.01880.0777-0.05080.1289-0.1321-0.0294-0.08520.10810.0123-0.1109-0.11290.19210.0047-0.02940.2556-0.11430.2399-88.137722.021751.4008
1370.00860.00590.00440.0017-0.00050.0003-0.0780.0677-0.04330.0016-0.12320.0076-0.0087-0.0928-0.00020.1914-0.00730.03050.2558-0.03730.3269-88.147524.454862.1982
1380.0139-0.0016-0.00120.0058-0.00930.0018-0.06470.0801-0.23570.1025-0.0685-0.00910.0642-0.006300.2454-0.00520.05430.2459-0.04340.2592-80.001717.442857.8507
1390.0027-0.00160.00090.0025-0.00190.0029-0.0170.00750.00060.01320.007-0.02450.01760.00900.28890.11380.13310.24270.09670.3093-82.194117.046280.5425
1400.0149-0.00510.00970.01440.00480.0121-0.0457-0.00480.033-0.05030.0168-0.0067-0.08350.0416-0.00820.2757-0.03110.0470.2383-0.02180.1263-76.077454.67170.0338
1410.0023-0.00070.00010.0012-00.0002-0.02710.025-0.0214-0.0072-0.0092-0.0086-0.0036-0.005300.57460.0263-0.10890.50860.00660.4843-66.087645.225889.1325
142-0.0010.01240.01250.01960.01870.0113-0.0174-0.10020.02540.02390.01790.0538-0.02180.0633-0.01080.3367-0.01770.0910.3332-0.03090.1691-76.40757.206187.8328
1430.020.00460.0010.00540.00840.0068-0.0621-0.09420.0107-0.061-0.08620.0261-0.09250.0435-0.0010.2277-0.01810.04570.2791-0.00990.159-81.837751.903275.6383
1440.0006-0.01330.0020.015-0.00580.00390.0439-0.1432-0.0851-0.0570.11050.0287-0.14480.0716-00.2461-0.04050.02910.2483-0.04960.1844-72.397458.529673.1775
1450.0030.00120.00060.00040.00180.00010.00140.0114-0.0139-0.01020.0033-0.0074-0.02850.0136-00.27450.0194-0.02610.3101-0.0050.3112-89.526759.371357.5213
1460.00610.00020.00290.0004-0.00070.00260.1046-0.0067-0.0346-0.04970.037-0.02330.0399-0.02580.00010.21330.00230.0190.28370.03280.1457-86.031245.376862.7881
1470.00090.00090.00160.00160.00290.0024-0.01280.00930.0038-0.0007-0.017-0.0198-0.01320.018900.3685-0.08460.12650.543-0.16040.378-83.927745.595739.1037
1480.00670.00140.0026-0.0003-0.00330.0047-0.0118-0.00150.04-0.08220.07270.0424-0.0136-0.030500.2580.0185-0.01270.34990.01510.1872-94.924450.577148.9924
149-0.0001-0.0061-0.00320.0064-0.0008-0.0017-0.07020.0052-0.022-0.05660.0365-0.0312-0.0719-0.0181-00.2601-0.00490.01470.31280.02340.2014-87.62652.81759.4155
1500.0176-0.006-0.00150.0304-0.01740.00990.1359-0.0914-0.0845-0.18250.03250.1541-0.0587-0.034-00.23070.0042-0.00310.2880.00860.2617-90.086342.139759.6977
151-0.0001-0.0005-0.00040.0021-0.00070.00230.0554-0.02950.0172-0.04370.00770.02840.0271-0.0275-00.2163-0.02730.0550.3077-0.02350.2212-87.729452.642279.679
152-0.00070.00560.00160.04350.00280.0011-0.0044-0.0891-0.0576-0.01640.0403-0.141-0.01110.03920.00620.2781-0.24250.04160.2813-0.4373-0.0341-54.146853.14670.9102
1530.0158-0.0079-0.00990.0144-0.00920.02190.0424-0.04730.00150.0934-0.0028-0.0419-0.00620.0270.01830.3364-0.17160.01840.2907-0.19040.2097-48.68662.866776.8806
1540.002-0.0041-0.00130.0046-0.00160.0089-0.0183-0.05840.01640.00210.0533-0.0085-0.04530.0751-00.2294-0.08370.06130.3171-0.10290.2425-51.359264.354461.3922
1550.0020.0017-0.00050.00020.00170.0002-0.0523-0.028-0.0365-0.0054-0.05450.003-0.01280.0324-00.2947-0.11080.15090.3544-0.10430.2844-63.342257.892570.549
1560.0010.00240.00130.00690.00270.0012-0.03370.02030.00370.00760.0557-0.0686-0.05570.0136-00.2033-0.08360.07680.2238-0.08090.2129-50.069258.744660.0936
1570.01170.01010.00140.00460.0010.00320.010.0201-0.00810.01140.0022-0.06470.01920.0004-0.0050.1599-0.28430.0150.3557-0.36120.2963-42.550953.337264.1401
1580.00910.00090.00570.01880.00150.0398-0.00980.00680.0171-0.02330.0589-0.0824-0.0046-0.01210.00390.3458-0.12650.0330.2729-0.08510.2025-51.711851.589766.9331
1590.00050.0002-0.0043-0.00060.00040.00140.0041-0.012-0.00970.01920.01790.028-0.01750.036900.4728-0.1210.13970.2745-0.06210.3284-55.825963.135144.6013
1600.02770.0155-0.01140.0125-0.01440.01130.0213-0.0120.0795-0.0450.0788-0.02320.043-0.0610.03160.4049-0.06980.03890.1574-0.05210.0877-68.33152.304646.2568
1610.01440.0023-0.01150.00070.01570.01530.0280.11070.02590.0087-0.012-0.0094-0.0638-0.0217-0.00180.433-0.00660.04870.2516-0.00150.1449-68.36660.82337.0659
1620.01360.00510.00090.0028-0.00760.0096-0.01520.0006-0.0216-0.0222-0.0264-0.0166-0.0158-0.0089-0.02230.5047-0.05630.19520.0796-0.16950.1424-60.569759.194448.6631
1630.01270.0034-0.00620.00930.00170.01060.1329-0.04940.0528-0.06370.0095-0.0043-0.0057-0.0982-00.2762-0.03330.03870.2104-0.0240.1844-71.810559.181851.1914
1640.00780.00190.00040.00670.00840.01030.0090.00620.0010.0020.03090.01590.01450.02170.01010.3237-0.08440.10960.2817-0.15630.3524-57.705667.497767.9982
1650.00590.0089-0.00960.00170.00010.00840.04080.0376-0.044-0.00780.0263-0.0994-0.00420.03030.00820.20760.01340.04780.07490.00480.3417-137.468222.591478.4305
1660.0659-0.011-0.03540.00680.00850.0183-0.06210.1185-0.03770.06870.04280.01960.1265-0.0335-0.00050.237-0.03360.0570.1939-0.07220.5557-143.171512.04174.5926
1670.00110.00110.00290.00110.00010.00220.0442-0.022-0.03380.0128-0.0169-0.03520.00640.01110.00470.2867-0.02580.093-0.01040.04730.4387-138.467813.451388.6047
168-0-0.0001-0.00130.00080.00380.01150.02260.0068-0.01410.0076-0.0342-0.02580.01140.00930.00010.2485-0.00210.04460.2816-0.01290.267-145.170326.123184.4947
1690.00080.00720.01540.0198-0.02270.0136-0.19760.0751-0.18830.09940.0513-0.0036-0.03540.0143-0.04880.2383-0.0090.120.031-0.08990.4275-130.766816.846481.4645
1700.0063-0.00140.00210.00670.00040.0026-0.0003-0.0076-0.0292-0.02440.0255-0.0084-0.0150.03310.00810.43430.10440.12720.13840.13550.3543-129.302613.4838103.7662
1710.00650.0058-0.00990.0225-0.01350.0196-0.0248-0.0432-0.00620.0106-0.00210.0713-0.0124-0.0128-0.00910.1965-0.00070.03010.14930.0710.1737-137.817225.568199.7615
172-00.0005-0.00050.0028-0.00060.00730.02280.02860.0115-0.0045-0.0015-0.0024-0.0019-0.010900.5871-0.0766-0.05450.4346-0.020.3046-121.560835.1763112.9533
1730.01220.0081-0.00350.00450.00570.0024-0.0864-0.109-0.06570.11070.1020.0210.0077-0.01560.01040.27350.1891-0.00170.2830.46460.1552-130.702622.1509115.6368
174-0.0013-0.0007-0.00060.00380.00040.0017-0.0071-0.0066-0.01840.0391-0.003-0.00920.0338-0.0105-0.00160.3110.09050.1140.17820.15510.3706-137.59416.9613102.6674
1750.00020.0001-0.0017-0.00090.00080.00130.0064-0.0409-0.0016-0.0084-0.00270.0071-0.0187-0.009800.26940.02430.04890.27620.0670.2998-124.077623.7744100.3132
1760.0131-0.00830.00750.0123-0.00320.0035-0.2113-0.1596-0.10870.06460.17330.055-0.03730.019500.27280.040.0270.23630.07120.2328-139.968527.6057105.1502
1770.00030.0005-0.00150.00040.0015-0.00160.01620.0083-0.01540.00740.00140.02050.0339-0.0144-0.00070.3276-0.10240.20260.1384-0.11110.5123-146.297613.862787.3369
178-0.002-0.0051-0.005-0.00060.01180.0170.01380.0321-0.008-0.04220.06550.07-0.01750.021800.2107-0.04070.01630.2913-0.05760.2358-121.972228.73769.3605
1790.0285-0.00740.0160.0368-0.01180.012-0.01730.0364-0.0491-0.1776-0.01610.00950.05320.01720.02810.3318-0.1640.14260.209-0.510.2576-117.006121.463761.247
1800.00060.00910.0010.00420.00290.0026-0.01830.0388-0.0005-0.0220.0315-0.0120.05820.03800.2265-0.06030.07620.2707-0.06650.3447-114.15322.90374.5712
1810.0043-0.0011-0.00370.005-0.0086-0.001-0.00160.0825-0.0801-0.1045-0.0246-0.0078-0.08910.047700.2491-0.0250.05930.2455-0.04620.2265-110.840832.480169.2792
1820.00960.0129-0.0117-0.001-0.02060.0137-0.1861-0.0037-0.0556-0.0515-0.0695-0.04240.05640.0014-0.00020.2125-0.01530.03510.20920.00820.2285-109.64431.169580.0245
1830.00670.0139-0.01030.0019-0.00590.0066-0.0008-0.0203-0.18380.0702-0.03710.0903-0.0769-0.0056-00.2783-0.0160.01610.1933-0.00460.1954-113.267129.622895.8944
1840.0148-0.0063-0.0087-0.0020.00460.0039-0.0171-0.0409-0.21420.1205-0.1685-0.0175-0.09410.0967-00.2683-0.00420.01810.31370.06570.2638-103.632525.584398.857
1850.0009-0.00010.0002-0.00020.00060.0001-0.00450.0057-0.0018-0.0156-0.0140.0254-0.0006-0.0096-00.2186-0.0544-0.02970.25970.03280.3288-107.961937.01490.5586
1860.01320.0187-0.00110.00970.0043-0.0013-0.0597-0.1053-0.2974-0.0009-0.10290.04250.02210.144700.2320.0390.04460.2270.04140.2642-115.279422.695895.8415
1870.00080.00180.00110.01990.01110.0061-0.0060.00420.00130.0405-0.016-0.01020.0318-0.0176-0.00740.22580.01920.16950.1998-0.12560.3764-113.476916.241973.77
1880.0148-0.02660.01840.0255-0.02930.0225-0.01130.14950.0297-0.0296-0.03040.02490.0139-0.0953-0.02240.2008-0.0353-0.0250.3347-0.01840.1283-122.405950.127160.818
1890.0054-0.0003-0.01130.00090.0049-0.0011-0.0920.09720.0272-0.0043-0.07690.02590.0160.0462-0.00010.2738-0.0013-0.01530.2539-0.01220.1783-114.652551.547668.4179
1900.0019-0.0052-0.00410.00010.00010.00150.03660.15790.0254-0.04860.03980.0249-0.06760.000300.19090.0098-0.01680.22960.03070.1863-124.071957.4869.8038
1910.0015-0.0021-0.00160.00170.0023-0.0005-0.05450.00890.01160.0098-0.03240.0065-0.0176-0.00600.2021-0.03720.0340.2492-0.00950.3189-107.029463.031983.6364
1920.01520.0057-0.0085-0.00220.0036-0.00030.1198-0.0838-0.01290.035-0.0046-0.00640.01850.00300.2176-0.05870.02750.2871-0.07370.1858-110.726949.938892.7942
1930.0140.0019-0.0230.0361-0.02490.04360.1426-0.02820.04460.1303-0.0234-0.04710.03490.04830.00380.1725-0.0481-0.01670.3185-0.03080.1771-100.558356.902595.5159
194-0.0039-0.0025-0.00580.0019-0.00090.0044-0.11160.01790.070.064-0.02060.0528-0.04830.0395-00.2237-0.00080.01920.2428-0.0430.2114-109.65656.349784.3909
1950.0037-0.0026-0.00910.01470.00110.00550.0055-0.0202-0.07590.011-0.1071-0.0521-0.07750.083700.21430.00240.03240.22590.00190.2099-103.161445.992785.8347
196-0.00510.00460.0069-0.0045-0.00060.00580.02930.0375-0.01490.0025-0.10070.07840.05530.009700.2021-0.0080.02210.2597-0.00910.1834-109.782747.5577.4286
1970.02390.00860.03260.01340.01340.0177-0.14520.17080.1806-0.00520.16770.07090.02970.03150.0190.16460.0941-0.2190.08510.2636-0.0972-145.697157.422869.6514
1980.00380.0014-0.00440.0026-0.00870.0012-0.12320.05630.01830.02940.02910.0034-0.0833-0.009600.19590.0058-0.00450.17310.03930.2271-139.413862.852577.1951
1990.0176-0.0378-0.00740.05810.02050.0075-0.03430.02810.11060.0320.093-0.00240.0051-0.07450.02340.21090.027-0.0460.18980.040.1482-148.180456.171380.415
2000.0102-0.0045-0.00740.00760.00470.0063-0.0693-0.01940.05820.0119-0.02340.03650.0341-0.016-0.00850.2257-0.0039-0.00450.1746-0.08850.4279-139.906470.418795.2583
2010.0459-0.01270.0306-0.0013-0.00390.03860.0403-0.10470.18460.02340.0123-0.02310.02980.01340.0310.2904-0.0269-0.0310.2166-0.08960.2418-128.011366.009101.3859
2020.0026-0.001-0.00290.0033-0.0023-0.0015-0.0099-0.0378-0.00270.0452-0.0583-0.0498-0.0080.007700.25770.01060.0050.2145-0.01070.252-135.488365.420493.2637
2030.009-0.00890.00570.0295-0.00810.030.0468-0.04820.0890.0390.09040.0452-0.01290.09910.05890.2029-0.0113-0.03370.1497-0.04460.2189-124.318964.385490.77
2040.0057-0.004-0.00080.00420.00250.0029-0.01090.02460.02280.0056-0.01290.0002-0.01190.03240.00740.27420.0143-0.08040.19860.09380.3537-138.525368.979174.3695
2050.039-0.0461-0.02410.0470.04250.0156-0.06860.078-0.0331-0.0194-0.00240.04880.0930.0421-0.00530.1911-0.0541-0.02760.20240.00510.1471-157.464636.149278.6675
206-0.0019-0.0043-0.00390.0003-0.0027-0.0023-0.0783-0.07270.0711-0.0449-0.1497-0.01040.0354-0.0525-0.00040.22280.0026-0.0260.15340.02160.197-155.813742.003788.2991
2070.0155-0.01010.00030.0094-0.00370.00590.0056-0.0057-0.1353-0.0293-0.01280.02670.00070.035300.2136-0.01450.02620.1657-0.00720.2028-152.424531.041487.276
2080.0019-0.00250.00070.00280.00220.002-0.00960.004-0.01160.0151-0.03050.04760.03440.012300.26150.03760.01970.20750.00310.147-152.897239.7544109.0799
2090.02710.0365-0.00080.0157-0.00480.0078-0.0856-0.07250.0014-0.0640.0263-0.0318-0.02750.112-0.02190.20020.0812-0.02480.26220.00060.1506-139.924746.8444105.6499
2100.0166-0.00530.01830.0252-0.0230.0464-0.0508-0.0965-0.0240.0479-0.09960.0647-0.01680.0762-0.09680.25190.0831-0.05310.3053-0.01040.1172-145.806248.5122116.843
211-0.0007-0.00070.00090.0018-0.00860.0053-0.0905-0.0113-0.00090.0708-0.074-0.0606-0.0427-0.0711-00.24050.0462-0.03640.17470.0090.1585-150.149543.4597104.374
2120.00760.008-0.00270.0088-0.00060.0049-0.028-0.0471-0.0561-0.0268-0.0249-0.0358-0.04180.0106-00.19890.0274-0.01530.19340.00940.1271-151.364150.5108100.2513
2130.0123-0.0050.00120.0365-0.00830.00670.054-0.00110.0145-0.11450.0250.0135-0.08470.08060.0170.19870.0303-0.04550.1496-0.03760.1248-143.464354.1299102.5865
2140.00110.00070.0020.0008-0.00180.0026-0.0833-0.00330.01060.0325-0.07540.04420.01140.0277-00.1648-0.0092-0.04810.21110.00960.3436-161.691945.275388.7028
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN A AND (RESSEQ 1:37)
2X-RAY DIFFRACTION2CHAIN A AND (RESSEQ 38:50)
3X-RAY DIFFRACTION3CHAIN A AND (RESSEQ 51:84)
4X-RAY DIFFRACTION4CHAIN A AND (RESSEQ 85:94)
5X-RAY DIFFRACTION5CHAIN B AND (RESSEQ 1:16)
6X-RAY DIFFRACTION6CHAIN B AND (RESSEQ 17:44)
7X-RAY DIFFRACTION7CHAIN B AND (RESSEQ 45:51)
8X-RAY DIFFRACTION8CHAIN B AND (RESSEQ 52:84)
9X-RAY DIFFRACTION9CHAIN B AND (RESSEQ 85:94)
10X-RAY DIFFRACTION10CHAIN C AND (RESSEQ 1:16)
11X-RAY DIFFRACTION11CHAIN C AND (RESSEQ 17:37)
12X-RAY DIFFRACTION12CHAIN C AND (RESSEQ 38:60)
13X-RAY DIFFRACTION13CHAIN C AND (RESSEQ 61:73)
14X-RAY DIFFRACTION14CHAIN C AND (RESSEQ 74:94)
15X-RAY DIFFRACTION15CHAIN D AND (RESSEQ 1:16)
16X-RAY DIFFRACTION16CHAIN D AND (RESSEQ 17:37)
17X-RAY DIFFRACTION17CHAIN D AND (RESSEQ 38:60)
18X-RAY DIFFRACTION18CHAIN D AND (RESSEQ 61:73)
19X-RAY DIFFRACTION19CHAIN D AND (RESSEQ 74:84)
20X-RAY DIFFRACTION20CHAIN D AND (RESSEQ 85:94)
21X-RAY DIFFRACTION21CHAIN E AND (RESSEQ 1:9)
22X-RAY DIFFRACTION22CHAIN E AND (RESSEQ 10:16)
23X-RAY DIFFRACTION23CHAIN E AND (RESSEQ 17:37)
24X-RAY DIFFRACTION24CHAIN E AND (RESSEQ 38:50)
25X-RAY DIFFRACTION25CHAIN E AND (RESSEQ 51:84)
26X-RAY DIFFRACTION26CHAIN E AND (RESSEQ 85:94)
27X-RAY DIFFRACTION27CHAIN F AND (RESSEQ 1:37)
28X-RAY DIFFRACTION28CHAIN F AND (RESSEQ 38:84)
29X-RAY DIFFRACTION29CHAIN F AND (RESSEQ 85:94)
30X-RAY DIFFRACTION30CHAIN G AND (RESSEQ 1:16)
31X-RAY DIFFRACTION31CHAIN G AND (RESSEQ 17:37)
32X-RAY DIFFRACTION32CHAIN G AND (RESSEQ 38:60)
33X-RAY DIFFRACTION33CHAIN G AND (RESSEQ 61:73)
34X-RAY DIFFRACTION34CHAIN G AND (RESSEQ 74:94)
35X-RAY DIFFRACTION35CHAIN H AND (RESSEQ 1:9)
36X-RAY DIFFRACTION36CHAIN H AND (RESSEQ 10:37)
37X-RAY DIFFRACTION37CHAIN H AND (RESSEQ 38:51)
38X-RAY DIFFRACTION38CHAIN H AND (RESSEQ 52:84)
39X-RAY DIFFRACTION39CHAIN H AND (RESSEQ 85:94)
40X-RAY DIFFRACTION40CHAIN I AND (RESSEQ 1:9)
41X-RAY DIFFRACTION41CHAIN I AND (RESSEQ 10:16)
42X-RAY DIFFRACTION42CHAIN I AND (RESSEQ 17:37)
43X-RAY DIFFRACTION43CHAIN I AND (RESSEQ 38:60)
44X-RAY DIFFRACTION44CHAIN I AND (RESSEQ 61:84)
45X-RAY DIFFRACTION45CHAIN I AND (RESSEQ 85:94)
46X-RAY DIFFRACTION46CHAIN J AND (RESSEQ 1:16)
47X-RAY DIFFRACTION47CHAIN J AND (RESSEQ 17:50)
48X-RAY DIFFRACTION48CHAIN J AND (RESSEQ 51:84)
49X-RAY DIFFRACTION49CHAIN J AND (RESSEQ 85:94)
50X-RAY DIFFRACTION50CHAIN K AND (RESSEQ 1:16)
51X-RAY DIFFRACTION51CHAIN K AND (RESSEQ 17:37)
52X-RAY DIFFRACTION52CHAIN K AND (RESSEQ 38:60)
53X-RAY DIFFRACTION53CHAIN K AND (RESSEQ 61:84)
54X-RAY DIFFRACTION54CHAIN K AND (RESSEQ 85:94)
55X-RAY DIFFRACTION55CHAIN L AND (RESSEQ 1:9)
56X-RAY DIFFRACTION56CHAIN L AND (RESSEQ 10:16)
57X-RAY DIFFRACTION57CHAIN L AND (RESSEQ 17:37)
58X-RAY DIFFRACTION58CHAIN L AND (RESSEQ 38:60)
59X-RAY DIFFRACTION59CHAIN L AND (RESSEQ 61:73)
60X-RAY DIFFRACTION60CHAIN L AND (RESSEQ 74:84)
61X-RAY DIFFRACTION61CHAIN L AND (RESSEQ 85:94)
62X-RAY DIFFRACTION62CHAIN M AND (RESSEQ 1:9)
63X-RAY DIFFRACTION63CHAIN M AND (RESSEQ 10:16)
64X-RAY DIFFRACTION64CHAIN M AND (RESSEQ 17:36)
65X-RAY DIFFRACTION65CHAIN M AND (RESSEQ 37:50)
66X-RAY DIFFRACTION66CHAIN M AND (RESSEQ 51:84)
67X-RAY DIFFRACTION67CHAIN M AND (RESSEQ 85:94)
68X-RAY DIFFRACTION68CHAIN N AND (RESSEQ 1:16)
69X-RAY DIFFRACTION69CHAIN N AND (RESSEQ 17:37)
70X-RAY DIFFRACTION70CHAIN N AND (RESSEQ 38:50)
71X-RAY DIFFRACTION71CHAIN N AND (RESSEQ 51:60)
72X-RAY DIFFRACTION72CHAIN N AND (RESSEQ 61:73)
73X-RAY DIFFRACTION73CHAIN N AND (RESSEQ 74:94)
74X-RAY DIFFRACTION74CHAIN O AND (RESSEQ 1:16)
75X-RAY DIFFRACTION75CHAIN O AND (RESSEQ 17:37)
76X-RAY DIFFRACTION76CHAIN O AND (RESSEQ 38:60)
77X-RAY DIFFRACTION77CHAIN O AND (RESSEQ 61:70)
78X-RAY DIFFRACTION78CHAIN O AND (RESSEQ 71:83)
79X-RAY DIFFRACTION79CHAIN O AND (RESSEQ 84:94)
80X-RAY DIFFRACTION80CHAIN P AND (RESSEQ 1:9)
81X-RAY DIFFRACTION81CHAIN P AND (RESSEQ 10:16)
82X-RAY DIFFRACTION82CHAIN P AND (RESSEQ 17:37)
83X-RAY DIFFRACTION83CHAIN P AND (RESSEQ 38:44)
84X-RAY DIFFRACTION84CHAIN P AND (RESSEQ 45:50)
85X-RAY DIFFRACTION85CHAIN P AND (RESSEQ 51:60)
86X-RAY DIFFRACTION86CHAIN P AND (RESSEQ 61:84)
87X-RAY DIFFRACTION87CHAIN P AND (RESSEQ 85:94)
88X-RAY DIFFRACTION88CHAIN R AND (RESSEQ 1:16)
89X-RAY DIFFRACTION89CHAIN R AND (RESSEQ 17:36)
90X-RAY DIFFRACTION90CHAIN R AND (RESSEQ 37:60)
91X-RAY DIFFRACTION91CHAIN R AND (RESSEQ 61:71)
92X-RAY DIFFRACTION92CHAIN R AND (RESSEQ 72:84)
93X-RAY DIFFRACTION93CHAIN R AND (RESSEQ 85:94)
94X-RAY DIFFRACTION94CHAIN S AND (RESSEQ 1:16)
95X-RAY DIFFRACTION95CHAIN S AND (RESSEQ 17:36)
96X-RAY DIFFRACTION96CHAIN S AND (RESSEQ 37:60)
97X-RAY DIFFRACTION97CHAIN S AND (RESSEQ 61:73)
98X-RAY DIFFRACTION98CHAIN S AND (RESSEQ 74:94)
99X-RAY DIFFRACTION99CHAIN T AND (RESSEQ 1:9)
100X-RAY DIFFRACTION100CHAIN T AND (RESSEQ 10:16)
101X-RAY DIFFRACTION101CHAIN T AND (RESSEQ 17:37)
102X-RAY DIFFRACTION102CHAIN T AND (RESSEQ 38:50)
103X-RAY DIFFRACTION103CHAIN T AND (RESSEQ 51:60)
104X-RAY DIFFRACTION104CHAIN T AND (RESSEQ 61:73)
105X-RAY DIFFRACTION105CHAIN T AND (RESSEQ 74:94)
106X-RAY DIFFRACTION106CHAIN U AND (RESSEQ 1:9)
107X-RAY DIFFRACTION107CHAIN U AND (RESSEQ 10:16)
108X-RAY DIFFRACTION108CHAIN U AND (RESSEQ 17:37)
109X-RAY DIFFRACTION109CHAIN U AND (RESSEQ 38:51)
110X-RAY DIFFRACTION110CHAIN U AND (RESSEQ 52:84)
111X-RAY DIFFRACTION111CHAIN U AND (RESSEQ 85:94)
112X-RAY DIFFRACTION112CHAIN V AND (RESSEQ 1:45)
113X-RAY DIFFRACTION113CHAIN V AND (RESSEQ 46:60)
114X-RAY DIFFRACTION114CHAIN V AND (RESSEQ 61:84)
115X-RAY DIFFRACTION115CHAIN V AND (RESSEQ 85:94)
116X-RAY DIFFRACTION116CHAIN W AND (RESSEQ 1:16)
117X-RAY DIFFRACTION117CHAIN W AND (RESSEQ 17:37)
118X-RAY DIFFRACTION118CHAIN W AND (RESSEQ 38:60)
119X-RAY DIFFRACTION119CHAIN W AND (RESSEQ 61:73)
120X-RAY DIFFRACTION120CHAIN W AND (RESSEQ 74:84)
121X-RAY DIFFRACTION121CHAIN W AND (RESSEQ 85:94)
122X-RAY DIFFRACTION122CHAIN X AND (RESSEQ 1:37)
123X-RAY DIFFRACTION123CHAIN X AND (RESSEQ 38:50)
124X-RAY DIFFRACTION124CHAIN X AND (RESSEQ 51:84)
125X-RAY DIFFRACTION125CHAIN X AND (RESSEQ 85:94)
126X-RAY DIFFRACTION126CHAIN Y AND (RESSEQ 1:36)
127X-RAY DIFFRACTION127CHAIN Y AND (RESSEQ 37:50)
128X-RAY DIFFRACTION128CHAIN Y AND (RESSEQ 51:73)
129X-RAY DIFFRACTION129CHAIN Y AND (RESSEQ 74:91)
130X-RAY DIFFRACTION130CHAIN Z AND (RESSEQ 1:16)
131X-RAY DIFFRACTION131CHAIN Z AND (RESSEQ 17:45)
132X-RAY DIFFRACTION132CHAIN Z AND (RESSEQ 46:50)
133X-RAY DIFFRACTION133CHAIN Z AND (RESSEQ 51:73)
134X-RAY DIFFRACTION134CHAIN Z AND (RESSEQ 74:84)
135X-RAY DIFFRACTION135CHAIN Z AND (RESSEQ 85:94)
136X-RAY DIFFRACTION136CHAIN 1 AND (RESSEQ 1:37)
137X-RAY DIFFRACTION137CHAIN 1 AND (RESSEQ 38:50)
138X-RAY DIFFRACTION138CHAIN 1 AND (RESSEQ 51:84)
139X-RAY DIFFRACTION139CHAIN 1 AND (RESSEQ 85:94)
140X-RAY DIFFRACTION140CHAIN 2 AND (RESSEQ 1:9)
141X-RAY DIFFRACTION141CHAIN 2 AND (RESSEQ 10:16)
142X-RAY DIFFRACTION142CHAIN 2 AND (RESSEQ 17:37)
143X-RAY DIFFRACTION143CHAIN 2 AND (RESSEQ 38:51)
144X-RAY DIFFRACTION144CHAIN 2 AND (RESSEQ 52:84)
145X-RAY DIFFRACTION145CHAIN 2 AND (RESSEQ 85:94)
146X-RAY DIFFRACTION146CHAIN 3 AND (RESSEQ 1:9)
147X-RAY DIFFRACTION147CHAIN 3 AND (RESSEQ 10:18)
148X-RAY DIFFRACTION148CHAIN 3 AND (RESSEQ 19:36)
149X-RAY DIFFRACTION149CHAIN 3 AND (RESSEQ 37:50)
150X-RAY DIFFRACTION150CHAIN 3 AND (RESSEQ 51:84)
151X-RAY DIFFRACTION151CHAIN 3 AND (RESSEQ 85:94)
152X-RAY DIFFRACTION152CHAIN 4 AND (RESSEQ 1:16)
153X-RAY DIFFRACTION153CHAIN 4 AND (RESSEQ 17:36)
154X-RAY DIFFRACTION154CHAIN 4 AND (RESSEQ 37:44)
155X-RAY DIFFRACTION155CHAIN 4 AND (RESSEQ 45:50)
156X-RAY DIFFRACTION156CHAIN 4 AND (RESSEQ 51:60)
157X-RAY DIFFRACTION157CHAIN 4 AND (RESSEQ 61:71)
158X-RAY DIFFRACTION158CHAIN 4 AND (RESSEQ 72:84)
159X-RAY DIFFRACTION159CHAIN 4 AND (RESSEQ 85:94)
160X-RAY DIFFRACTION160CHAIN 5 AND (RESSEQ 1:16)
161X-RAY DIFFRACTION161CHAIN 5 AND (RESSEQ 17:37)
162X-RAY DIFFRACTION162CHAIN 5 AND (RESSEQ 38:50)
163X-RAY DIFFRACTION163CHAIN 5 AND (RESSEQ 51:84)
164X-RAY DIFFRACTION164CHAIN 5 AND (RESSEQ 85:92)
165X-RAY DIFFRACTION165CHAIN 6 AND (RESSEQ 1:16)
166X-RAY DIFFRACTION166CHAIN 6 AND (RESSEQ 17:37)
167X-RAY DIFFRACTION167CHAIN 6 AND (RESSEQ 38:45)
168X-RAY DIFFRACTION168CHAIN 6 AND (RESSEQ 46:50)
169X-RAY DIFFRACTION169CHAIN 6 AND (RESSEQ 51:84)
170X-RAY DIFFRACTION170CHAIN 6 AND (RESSEQ 85:94)
171X-RAY DIFFRACTION171CHAIN 7 AND (RESSEQ 1:9)
172X-RAY DIFFRACTION172CHAIN 7 AND (RESSEQ 10:16)
173X-RAY DIFFRACTION173CHAIN 7 AND (RESSEQ 17:37)
174X-RAY DIFFRACTION174CHAIN 7 AND (RESSEQ 38:44)
175X-RAY DIFFRACTION175CHAIN 7 AND (RESSEQ 45:51)
176X-RAY DIFFRACTION176CHAIN 7 AND (RESSEQ 52:84)
177X-RAY DIFFRACTION177CHAIN 7 AND (RESSEQ 85:92)
178X-RAY DIFFRACTION178CHAIN 8 AND (RESSEQ 1:17)
179X-RAY DIFFRACTION179CHAIN 8 AND (RESSEQ 18:36)
180X-RAY DIFFRACTION180CHAIN 8 AND (RESSEQ 37:50)
181X-RAY DIFFRACTION181CHAIN 8 AND (RESSEQ 51:73)
182X-RAY DIFFRACTION182CHAIN 8 AND (RESSEQ 74:94)
183X-RAY DIFFRACTION183CHAIN 9 AND (RESSEQ 1:16)
184X-RAY DIFFRACTION184CHAIN 9 AND (RESSEQ 17:44)
185X-RAY DIFFRACTION185CHAIN 9 AND (RESSEQ 45:51)
186X-RAY DIFFRACTION186CHAIN 9 AND (RESSEQ 52:84)
187X-RAY DIFFRACTION187CHAIN 9 AND (RESSEQ 85:94)
188X-RAY DIFFRACTION188CHAIN a AND (RESSEQ 1:36)
189X-RAY DIFFRACTION189CHAIN a AND (RESSEQ 37:51)
190X-RAY DIFFRACTION190CHAIN a AND (RESSEQ 52:84)
191X-RAY DIFFRACTION191CHAIN a AND (RESSEQ 85:94)
192X-RAY DIFFRACTION192CHAIN B AND (RESSEQ 1:16)
193X-RAY DIFFRACTION193CHAIN b AND (RESSEQ 17:37)
194X-RAY DIFFRACTION194CHAIN b AND (RESSEQ 38:50)
195X-RAY DIFFRACTION195CHAIN b AND (RESSEQ 51:73)
196X-RAY DIFFRACTION196CHAIN b AND (RESSEQ 74:94)
197X-RAY DIFFRACTION197CHAIN c AND (RESSEQ 1:37)
198X-RAY DIFFRACTION198CHAIN c AND (RESSEQ 38:50)
199X-RAY DIFFRACTION199CHAIN C AND (RESSEQ 51:84)
200X-RAY DIFFRACTION200CHAIN c AND (RESSEQ 85:94)
201X-RAY DIFFRACTION201CHAIN d AND (RESSEQ 1:37)
202X-RAY DIFFRACTION202CHAIN d AND (RESSEQ 38:50)
203X-RAY DIFFRACTION203CHAIN d AND (RESSEQ 51:84)
204X-RAY DIFFRACTION204CHAIN d AND (RESSEQ 85:94)
205X-RAY DIFFRACTION205CHAIN e AND (RESSEQ 1:37)
206X-RAY DIFFRACTION206CHAIN e AND (RESSEQ 38:50)
207X-RAY DIFFRACTION207CHAIN e AND (RESSEQ 51:84)
208X-RAY DIFFRACTION208CHAIN e AND (RESSEQ 85:94)
209X-RAY DIFFRACTION209CHAIN f AND (RESSEQ 1:16)
210X-RAY DIFFRACTION210CHAIN f AND (RESSEQ 17:36)
211X-RAY DIFFRACTION211CHAIN f AND (RESSEQ 37:50)
212X-RAY DIFFRACTION212CHAIN f AND (RESSEQ 51:60)
213X-RAY DIFFRACTION213CHAIN f AND (RESSEQ 61:84)
214X-RAY DIFFRACTION214CHAIN f AND (RESSEQ 85:94)

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