PDB-1tw9: Glutathione Transferase-2, apo form, from the nematode Heligmosom...

ID or keywords:

Entry

Database: PDB / ID: 1tw9

Title

Glutathione Transferase-2, apo form, from the nematode Heligmosomoides polygyrus

Components

glutathione S-transferase 2

Keywords

TRANSFERASE

Function / homology

Function and homology information

transferase activity
Similarity search - Function

Biological species

Heligmosomoides polygyrus (invertebrata)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.71 Å

Authors

Schuller, D.J. / Liu, Q. / Kriksunov, I.A. / Campbell, A.M. / Barrett, J. / Brophy, P.M. / Hao, Q.

Citation

Journal: Proteins / Year: 2005
Title: Crystal structure of a new class of glutathione transferase from the model human hookworm nematode Heligmosomoides polygyrus.
Authors: Schuller, D.J. / Liu, Q. / Kriksunov, I.A. / Campbell, A.M. / Barrett, J. / Brophy, P.M. / Hao, Q.

History

Deposition	Jun 30, 2004	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 3, 2004	Provider: repository / Type: Initial release
Revision 1.1	May 5, 2008	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.3	Aug 23, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ref_seq_dif Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	1tw9.cif.gz	355.6 KB	Display	PDBx/mmCIF format
PDB format	pdb1tw9.ent.gz	288.8 KB	Display	PDB format
PDBx/mmJSON format	1tw9.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/tw/1tw9 ftp://data.pdbj.org/pub/pdb/validation_reports/tw/1tw9	HTTPS FTP

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Related structure data

Related structure data	1pd2S S: Starting model for refinement
Similar structure data	3nxl-3 3nxl-6 3g2s-d 3nxl-4 3upd-d 4k37-1 6vhu-1 2vcw-2 4wiw-5 2zm0-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

1pd2S

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#212 - Aug 2017 Glutathione Transferases similarity (8) #255 - Mar 2021 Cisplatin and DNA similarity (8)

Deposited unit

A: glutathione S-transferase 2

B: glutathione S-transferase 2

C: glutathione S-transferase 2

D: glutathione S-transferase 2

E: glutathione S-transferase 2

F: glutathione S-transferase 2

G: glutathione S-transferase 2

H: glutathione S-transferase 2

187 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: glutathione S-transferase 2

B: glutathione S-transferase 2

defined by author&software
46.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: glutathione S-transferase 2

D: glutathione S-transferase 2

defined by author&software
46.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: glutathione S-transferase 2

F: glutathione S-transferase 2

defined by author&software
46.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

G: glutathione S-transferase 2

H: glutathione S-transferase 2

defined by author&software
46.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	72.678, 74.034, 88.573
Angle α, β, γ (deg.)	79.09, 80.08, 81.55
Int Tables number	1
Space group name H-M	P1

#1: Protein	glutathione S-transferase 2 / Mass: 23416.828 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Heligmosomoides polygyrus (invertebrata) Plasmid: pET23d / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 DE3 pLysS / References: UniProt: Q9NJQ6
#2: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1860 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.64 Å³/Da / Density % sol: 41.2 %
Crystal grow	Temperature: 292 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: PEG 20K, calcium chloride, Tris-HCL, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: CHESS / Beamline: A1 / Wavelength: 0.947 Å
Detector	Type: ADSC QUANTUM 210 / Detector: CCD / Date: Oct 7, 2002 / Details: Rh-coated Si monochromatic mirrors
Radiation	Monochromator: Rh-coated Si monochromatic mirrors / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.947 Å / Relative weight: 1
Reflection	Resolution: 1.7→25 Å / Num. all: 184048 / Num. obs: 184048 / % possible obs: 95.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 6.2 % / B_iso Wilson estimate: 26.3 Å² / R_merge(I) obs: 0.067 / Net I/σ(I): 12.6
Reflection shell	Resolution: 1.7→1.76 Å / Redundancy: 2.8 % / R_merge(I) obs: 0.394 / Mean I/σ(I) obs: 2 / Num. unique all: 15605 / % possible all: 81.4

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Processing

Software

Name	Version	Classification
REFMAC	5.1.9999	refinement
DENZO		data reduction
SCALEPACK		data scaling
BEAST		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: pdb entry 1PD2 (Prostaglandin D synthase)

1pd2

Resolution: 1.71→25 Å / Cor.coef. F_o:F_c: 0.965 / Cor.coef. F_o:F_c free: 0.94 / SU B: 4.616 / SU ML: 0.083 / TLS residual ADP flag: LIKELY RESIDUAL / Isotropic thermal model: isotropic + TLS / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.107 / ESU R Free: 0.114 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23198	4568	2.5 %	RANDOM
R_work	0.18002	-	-	-
obs	0.18132	179478	95.22 %	-
all	-	184047	-	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 29.053 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-1.2 Å²	0.77 Å²	1.04 Å²
2-	-	-0.8 Å²	-1.91 Å²
3-	-	-	2.14 Å²

Refinement step

Cycle: LAST / Resolution: 1.71→25 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12394	0	0	1860	14254

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.019	0.022	12695
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	11550
X-RAY DIFFRACTION	r_angle_refined_deg	1.798	1.945	17172
X-RAY DIFFRACTION	r_angle_other_deg	1	3	26861
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.696	5	1521
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	29.311	23.616	589
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.876	15	2165
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.622	15	80
X-RAY DIFFRACTION	r_chiral_restr	0.144	0.2	1878
X-RAY DIFFRACTION	r_gen_planes_refined	0.009	0.02	13959
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	2709
X-RAY DIFFRACTION	r_nbd_refined	0.234	0.2	3061
X-RAY DIFFRACTION	r_nbd_other	0.199	0.2	12056
X-RAY DIFFRACTION	r_nbtor_other	0.093	0.2	7023
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.242	0.2	1278
X-RAY DIFFRACTION	r_xyhbond_nbd_other	0.028	0.2	1
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.226	0.2	33
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.296	0.2	102
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.215	0.2	118
X-RAY DIFFRACTION	r_mcbond_it	1.095	1.5	8295
X-RAY DIFFRACTION	r_mcbond_other	0.352	1.5	3111
X-RAY DIFFRACTION	r_mcangle_it	1.393	2	12452
X-RAY DIFFRACTION	r_scbond_it	2.445	3	5506
X-RAY DIFFRACTION	r_scangle_it	3.37	4.5	4720

LS refinement shell

Resolution: 1.71→1.75 Å / Total num. of bins used: 20 /

	R_factor	Num. reflection
R_free	0.301	232
R_work	0.23	9501

Refinement TLS params.

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

ID	L11 (°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)
1	2.1004	0.1025	-0.4467	3.8064	-0.126	1.1742	-0.0621	-0.1383	-0.1495	0.1875	0.0097	0.1146	0.1136	-0.0464	0.0524	-0.1492	-0.0131	0.0053	-0.1711	0.0228	-0.187	-2.6637	-19.3967	0.8309
2	4.6185	-3.8511	0.1684	15.1356	0.6673	0.562	0.0019	-0.0195	-1.0076	0.4168	0.0562	0.8379	0.523	-0.3272	-0.0581	-0.0413	-0.0718	0.0282	-0.0389	0.0517	0.151	-16.7151	-27.9789	1.7345
3	3.4267	2.6254	1.8574	10.6954	5.1282	5.6207	-0.1417	0.1295	0.0554	-0.0595	-0.0057	0.3368	0.0285	-0.1189	0.1474	-0.1834	0.0022	-0.0167	-0.1637	0.0343	-0.2241	-1.9232	-8.1019	-14.0705
4	14.7232	5.7057	-7.4637	10.3798	9.4826	22.5309	0.1699	0.5696	-0.8902	-1.1354	0.1249	0.6961	1.8431	0.0218	-0.2948	0.0616	-0.1268	-0.0124	0.0561	-0.0803	0.0995	-9.3213	-21.6603	-20.6515
5	7.7481	6.8775	0.8522	7.0003	2.4781	3.4035	0.054	0.2576	-1.0076	-1.1213	-0.012	-0.6042	0.7514	-0.2068	-0.042	0.2773	-0.0979	-0.0724	0.2477	-0.0685	0.2521	-8.0525	-30.145	-29.0008
6	2.5317	0.6042	2.0425	3.8517	2.8724	7.993	-0.0543	0.2541	0.0888	-0.4238	-0.0487	0.0826	-0.1858	-0.1057	0.1031	-0.0969	-0.015	0.018	-0.0989	0.009	-0.194	3.3342	-13.2131	-22.8786
7	1.586	0.2276	-0.7486	6.6949	4.1169	4.9789	-0.1112	0.1321	-0.3259	-0.0414	-0.0076	0.0409	0.2576	-0.1865	0.1189	-0.131	-0.0258	0.0016	-0.1702	0.0194	-0.187	2.6322	-21.0155	-14.649
8	0.4932	0.1817	-0.4536	1.0269	-0.9616	3.5036	-0.0568	0.0978	-0.2379	-0.1061	0.0222	-0.1801	0.3185	0.2123	0.0346	-0.1021	-0.0051	0.006	-0.1257	-0.011	-0.1145	7.5397	-25.0159	-14.0433
9	1.8838	-0.1483	0.0757	1.7622	0.2057	2.7784	-0.052	0.1333	0.1819	-0.2437	-0.0022	0.3137	-0.1998	-0.214	0.0542	-0.1182	0.0041	-0.0954	-0.1171	0.0552	-0.0889	-11.2047	4.0533	-15.268
10	6.0711	-5.1537	2.7574	5.9034	-1.325	1.9273	0.3119	0.9636	0.0019	-0.7659	-0.3527	0.5855	-0.059	-0.1795	0.0407	0.1231	-0.024	-0.1218	0.1803	0.0235	-0.0678	-10.9359	-2.7774	-30.375
11	8.1996	2.5171	4.938	5.376	1.5401	6.3233	0.0334	0.2093	-0.0058	0.0666	0.014	0.2643	0.1336	-0.0993	-0.0474	-0.2199	-0.0019	0.0255	-0.1538	0.0152	-0.1275	-13.5121	-9.0599	-2.2238
12	23.1861	5.7131	8.4456	11.0267	-1.0121	4.0709	-0.078	0.3474	-0.1998	-0.6748	0.312	0.7902	-0.0042	-1.0173	-0.234	0.1763	-0.0109	-0.0516	0.1554	-0.0699	0.1284	-23.5048	-16.1036	-15.1903
13	23.4789	-19.9166	-14.2735	61.6558	18.5113	25.5403	0.5084	0.2954	-0.6872	-1.8471	-0.2956	0.1195	-0.2437	-1.4479	-0.2128	0.2588	-0.0782	-0.1524	0.317	-0.0237	0.3015	-32.9906	-17.6511	-15.2209
14	4.7103	2.8819	1.0636	10.0731	2.5954	2.9962	0.0586	0.0474	-0.1943	0.0733	-0.0434	0.5807	0.1758	-0.3297	-0.0152	-0.1779	-0.0103	0.043	0.014	-0.003	0.0501	-24.595	-10.7016	0.3797
15	2.7606	0.3806	-1.7516	2.4098	-0.6863	1.4189	-0.0004	0.3055	0.0144	-0.3422	0.0357	0.4112	-0.0083	-0.5206	-0.0353	-0.1524	0.0193	-0.0537	-0.0249	0.0107	0.0567	-24.2266	-3.008	-8.0664
16	1.2791	0.2784	-1.1568	2.0276	-1.3997	3.0541	-0.0641	0.1185	0.0539	-0.1096	0.0982	0.5868	-0.0356	-0.4842	-0.0341	-0.1423	0.0419	-0.0628	0.0621	0.0305	0.1354	-28.5229	1.6584	-7.6936
17	1.8021	0.4526	-0.3316	3.9247	0.4033	1.5451	-0.0178	0.1542	0.0822	-0.2472	0.0693	-0.1672	-0.1401	0.0538	-0.0515	-0.1564	-0.0212	0.0041	-0.168	0.0399	-0.2104	10.3581	15.9645	-4.6092
18	4.6384	4.6206	-4.2794	7.6744	-4.7696	4.0318	0.1725	-0.2661	0.3584	0.2543	-0.0686	0.034	-0.2717	0.1525	-0.1039	-0.0507	-0.027	0.0099	-0.179	0.0228	-0.1209	9.573	30.9375	2.3388
19	7.5868	5.7591	2.6833	8.533	2.9584	4.3761	-0.0179	-0.1405	0.1231	0.3371	0.0302	-0.1202	0.1852	0.0608	-0.0123	-0.1732	0.0417	-0.0373	-0.1711	0.0212	-0.1911	13.8176	2.9662	8.3326
20	10.3913	4.4867	-1.0963	18.0004	-0.2678	0.1183	-0.1154	-0.363	0.3484	0.1553	-0.1035	-0.8033	-0.2702	0.8594	0.2189	0.0343	-0.0258	-0.1176	0.0819	-0.0263	0.0685	24.8979	18.2379	13.2025
21	12.198	1.4301	2.8359	6.5345	3.3932	2.1307	-0.2574	0.3177	0.9895	0.3323	0.402	0.0953	-0.7954	0.583	-0.1447	0.1767	-0.0379	-0.175	0.3252	-0.0238	0.2766	34.4813	18.4906	16.1673
22	3.4052	0.9983	2.5059	4.5924	3.0336	7.8895	-0.0721	-0.3018	-0.1541	0.4042	0.0772	-0.4996	0.1734	0.3231	-0.0051	-0.1315	0.0549	-0.0726	-0.0385	0.006	-0.0188	24.9686	0.9243	9.3577
23	6.4391	1.4645	1.2802	2.7346	-0.1019	1.9878	-0.024	-0.0515	0.1938	-0.0007	0.0672	-0.5475	-0.1852	0.3237	-0.0431	-0.1738	-0.0118	-0.0029	-0.1045	-0.0104	-0.0601	23.9287	9.4325	1.7925
24	1.7961	-0.9282	0.203	2.6831	-0.8495	2.0872	-0.0386	0.08	0.1161	-0.0845	0.0092	-0.5719	-0.0614	0.3766	0.0294	-0.1596	-0.0212	0.0319	-0.0287	-0.017	0.0285	28.0418	9.421	-3.0964
25	2.6384	-0.3899	0.2532	2.6628	-0.4515	2.3201	-0.0737	-0.3705	-0.1684	0.698	0.0039	0.0806	0.1434	0.0331	0.0699	0.0699	0.0268	0.0384	-0.1171	0.0438	-0.1991	3.447	-0.6254	19.1225
26	4.4349	0.073	-4.2589	0.2921	0.9834	7.9056	0.1488	-1.0036	-0.1094	0.6968	-0.1163	-0.0901	0.0411	0.8317	-0.0325	0.2603	0.0573	-0.1836	0.2116	0.0797	0.0092	17.839	-0.6868	27.1976
27	2.9984	1.1886	1.9046	6.27	4.2341	8.5288	-0.2095	0.0154	0.0799	0.1359	0.0973	0.083	0.0523	0.2621	0.1122	-0.1912	0.0063	0.0163	-0.1988	0.0371	-0.2126	1.7171	14.2126	7.9231
28	3.7837	-1.9955	2.4217	5.5335	3.1979	6.0189	0.0399	-0.5172	0.686	0.9187	0.1914	-0.442	-0.216	0.3584	-0.2313	0.1696	0.0638	-0.0888	0.195	-0.0667	0.106	10.104	21.9739	23.7302
29	0.3345	-0.68	1.1093	1.3945	-2.4613	7.1605	0.3041	-0.9056	0.7583	0.772	-0.2265	-0.0223	-0.6105	0.1379	-0.0776	0.3257	-0.0565	-0.1371	0.3695	-0.1806	0.2005	7.9209	29.5702	29.5757
30	4.8702	2.041	0.5129	7.5665	3.188	4.2867	-0.0891	0.006	0.1602	-0.0275	0.0842	0.0191	-0.2965	0.0055	0.0049	-0.1202	0.0209	0.0108	-0.1643	0	-0.1793	-3.6096	22.9319	13.0826
31	1.5199	-1.2671	-0.7742	5.1015	2.9321	4.94	-0.227	-0.4011	-0.0373	0.6052	0.1321	0.0021	0.2563	0.1666	0.0948	-0.0431	0.0204	0.0494	-0.1207	0.0144	-0.1832	-2.3722	14.7993	20.9394
32	1.1347	-0.2195	-0.443	4.3866	-0.3033	1.0097	-0.1723	-0.3405	-0.0587	0.614	0.0135	0.17	0.2477	-0.0247	0.1588	0.055	0.0211	0.0932	-0.0365	-0.0178	-0.1278	-7.2292	13.9058	24.9226
33	3.7472	-0.2782	-0.183	2.519	-0.0181	1.9108	0.121	-0.3831	-0.0839	-0.0217	0.1642	-0.3832	-0.0241	0.2425	-0.2852	-0.1567	-0.0338	-0.0252	-0.0617	-0.0226	-0.1029	68.3541	42.9593	44.2331
34	14.2843	-7.0764	4.9008	9.7832	-5.2221	2.9252	0.1704	0.2968	0.3003	-0.106	-0.2313	-0.901	-0.1105	0.6929	0.0608	-0.0301	-0.1024	0.0643	0.0719	-0.1077	0.1433	81.1894	52.9982	42.2124
35	9.8786	0.7413	4.6066	3.5405	1.1874	5.1239	-0.0459	-0.6766	0.1976	0.1773	0.0764	-0.0896	-0.0712	0.163	-0.0305	-0.1223	-0.0196	0.0156	0.024	-0.0154	-0.186	55.3829	50.7305	55.1799
36	24.6904	4.1425	3.6824	7.3434	-3.1196	2.6502	-0.012	-0.4717	0.076	0.1004	0.1873	-0.7168	0.3492	0.2197	-0.1752	0.2096	-0.0423	-0.0717	0.351	-0.0722	0.2014	72.9355	55.0899	63.0036
37	6.3612	5.5774	18.3436	4.8902	16.0834	52.8966	-1.3148	-0.7832	0.4432	0.2573	0.1566	0.4238	0.6702	-0.4636	1.1582	0.3072	-0.0694	0.0311	0.4459	-0.0398	0.3228	73.308	55.1687	72.5791
38	3.2753	0.9304	0.6663	5.1071	1.8696	3.2685	0.1781	-0.7869	0.2805	0.7629	-0.1031	0.0154	0.092	0.0261	-0.075	0.135	0.0451	-0.0108	0.301	0.0653	-0.103	56.7742	47.8225	66.234
39	5.4473	-1.0377	4.9862	2.5144	-1.8879	5.5896	-0.0125	-0.4316	-0.1513	0.5072	0.0508	-0.4868	-0.0884	0.2853	-0.0383	-0.0178	0.0084	-0.079	0.2129	0.0438	-0.0852	65.543	43.0551	60.4708
40	1.2731	0.1145	-1.2352	2.6512	1.2616	2.6231	0.1109	-0.4609	-0.1106	0.545	0.1198	-0.2231	0.1139	0.1326	-0.2307	0.078	0.0509	-0.1489	0.232	0.1677	0.0113	67.4999	37.3502	62.3589
41	1.8787	-0.7767	-0.5174	2.9002	0.6542	2.4543	0.0767	-0.3228	0.3716	-0.1785	0.0354	-0.1584	-0.1562	0.0708	-0.1121	-0.1149	-0.0696	0.0473	-0.1126	-0.0591	-0.0856	47.0633	62.7968	50.4156
42	2.3705	-6.0238	0.5944	15.3304	-1.7472	2.5703	-0.3158	-0.4022	0.5417	0.709	0.5	-0.5498	-0.3296	0.3716	-0.1841	-0.0239	-0.031	-0.0241	0.1986	-0.1484	-0.0279	50.5349	66.2017	66.0325
43	4.4948	3.9431	2.6926	7.9156	2.8979	2.481	0.1948	-0.2071	0.0473	0.0462	-0.0474	-0.265	-0.0285	0.0216	-0.1474	-0.0851	-0.0439	0.0922	-0.1427	-0.0042	-0.1123	62.1245	56.5283	41.4209
44	0.9743	-0.9881	0.7968	6.8546	5.0167	9.4537	-0.0497	-0.5876	0.1509	0.8915	0.0542	0.2029	0.0266	-0.0544	-0.0045	0.1637	-0.0735	0.0246	0.1848	-0.0863	0.2068	67.5211	72.8991	56.4719
45	1.2946	1.5304	0.9995	7.7398	8.3685	21.9511	0.1892	-0.1631	0.4986	0.5821	-0.3075	-0.351	-0.9124	-0.0626	0.1183	0.1423	-0.1074	-0.0308	0.1414	-0.0643	0.206	74.5584	78.6287	53.6556
46	7.6595	2.8532	2.3893	2.345	1.4393	2.4019	0.0412	0.1778	0.0421	-0.1499	0.0269	-0.1483	-0.0723	0.2259	-0.0681	0.0387	-0.0289	0.0624	-0.0919	0.0605	-0.0441	67.9862	65.241	36.8031
47	1.7541	1.9012	0.5207	5.0334	0.5585	0.8494	-0.0363	-0.2496	0.3215	0.0491	-0.181	0.0997	-0.1548	0.034	0.2173	-0.0177	-0.0359	0.073	-0.0811	-0.0106	-0.008	59.4647	69.858	42.7823
48	4.0981	-0.2212	-0.6662	0.1675	0.3358	0.7816	0.0929	0.0096	0.5764	0.0214	-0.0324	0.1743	-0.1996	0.1034	-0.0605	0.1267	-0.0472	0.0598	-0.1251	0.0451	0.0993	56.7052	75.1046	39.9985
49	3.3459	-0.2134	-0.357	1.7928	0.32	2.0375	0.0813	-0.0975	-0.1782	-0.0114	-0.2436	0.3426	-0.0469	-0.2493	0.1623	-0.1539	-0.0147	-0.0439	-0.1374	-0.026	-0.1007	30.5532	42.7956	43.9711
50	11.0504	4.2342	-6.5259	3.4872	-4.8421	9.549	-0.0413	0.4805	0.188	-0.165	0.0176	0.7297	-0.1515	-1.0238	0.0237	-0.0344	0.105	-0.1445	0.159	-0.1258	0.0577	17.7429	44.808	33.9265
51	8.3054	4.7852	1.3295	6.4739	1.8758	3.308	0.0079	0.1062	-0.3239	-0.1328	-0.0962	0.2057	-0.034	-0.0551	0.0883	-0.1778	0.0256	-0.0338	-0.1967	-0.0044	-0.125	43.507	31.8179	36.2784
52	1.2027	4.5374	6.2228	37.4506	13.9965	36.6167	0.4147	-0.1704	0.2605	0.1523	0.4387	1.1717	0.8735	-0.806	-0.8534	-0.0526	-0.0042	-0.0662	0.1347	-0.0304	0.1954	28.3783	24.8009	30.8056
53	3.7132	-2.4055	4.4772	33.1945	1.9567	6.1441	0.0441	0.0628	0.0326	-0.1509	0.1676	0.9767	0.584	-0.9454	-0.2118	0.2889	-0.1546	-0.0392	0.2232	-0.0121	0.4251	25.7604	14.1096	31.935
54	5.295	2.0086	1.6214	4.9742	2.4337	4.85	0.0174	0.2113	-0.8114	-0.0982	-0.0011	-0.0502	0.418	0.1187	-0.0163	-0.0292	-0.0043	0.0011	-0.1651	0.0346	0.0926	42.0535	20.799	39.1931
55	3.266	2.6715	-0.2555	6.1544	-0.722	2.1432	-0.03	-0.1225	-0.2901	-0.1502	-0.0403	0.4633	0.1922	-0.3473	0.0703	-0.1216	-0.0253	-0.0016	-0.1257	0.0155	0.0125	33.2655	26.5877	43.8108
56	1.8002	-0.9332	-0.376	3.6486	1.2412	1.5998	0.0474	-0.2151	-0.4551	0.1943	-0.1473	0.4053	0.3044	-0.2328	0.0999	-0.0049	-0.0767	0.0398	-0.0645	0.0814	0.1017	31.2849	24.6351	49.5383
57	2.2486	-0.6806	-0.8266	2.8034	0.7022	2.4505	0.1459	0.4463	-0.1688	-0.3933	-0.1435	-0.0026	-0.2099	-0.0883	-0.0024	-0.0544	0.0624	-0.0464	-0.0756	-0.0124	-0.204	51.8312	36.281	24.2183
58	1.2994	-0.5903	-2.3834	4.2739	-0.1309	8.2952	-0.0593	0.5266	-0.5017	-0.6637	-0.3015	0.4332	0.3376	-0.3805	0.3608	-0.0008	-0.003	-0.0321	0.001	-0.1555	0.0437	48.2629	20.3504	21.1958
59	6.3491	3.8352	4.8405	6.9498	6.357	10.0359	0.1383	0.2931	-0.063	-0.2982	-0.2204	0.2815	-0.1244	-0.1894	0.0822	-0.0825	0.1036	-0.0695	-0.1015	0.0163	-0.1788	36.761	45.4623	30.345
60	25.1398	7.9911	26.7888	26.727	-3.2057	34.226	-0.1278	1.724	-2.0392	-2.1803	0.2304	0.805	0.8702	-0.2133	-0.1026	0.2665	0.1886	-0.0948	0.3344	-0.1686	0.2622	29.7509	34.3641	19.3326
61	5.263	-0.2698	-1.7823	3.2787	4.3902	6.2638	-0.3837	0.5359	-0.4117	-0.7156	0.4911	-0.3762	0.0775	0.2594	-0.1074	0.2201	0.0276	-0.0503	0.3161	0.0091	0.1639	23.4617	34.4314	9.4209
62	6.6555	1.8716	1.5601	2.4925	2.2242	2.8555	0.0234	0.2562	0.3339	-0.1977	-0.148	0.5062	-0.3424	-0.4634	0.1246	0.1144	0.1622	-0.1	0.1219	0.1279	-0.057	31.0072	50.1358	21.6209
63	2.7851	1.126	1.2691	0.6958	-0.6531	6.2297	0.0386	0.496	-0.1689	-0.3723	0.0823	0.057	-0.02	-0.4964	-0.1209	0.0855	0.1575	-0.0755	0.1022	0.0281	-0.1323	39.4886	44.0758	17.045
64	3.4131	-0.9445	0.0842	1.781	-0.033	1.0131	-0.0031	0.7438	0.1296	-0.3872	0.0378	0.0772	-0.0934	-0.0345	-0.0347	0.2298	0.1094	-0.0637	0.2205	0.1031	-0.1397	42.2423	46.7082	11.8438

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	X-RAY DIFFRACTION	1	A	A	1 - 33	1 - 33
2	X-RAY DIFFRACTION	1	A	A	51 - 79	51 - 79
3	X-RAY DIFFRACTION	2	A	A	34 - 50	34 - 50
4	X-RAY DIFFRACTION	3	A	A	80 - 98	80 - 98
5	X-RAY DIFFRACTION	4	A	A	99 - 102	99 - 102
6	X-RAY DIFFRACTION	5	A	A	118 - 125	118 - 125
7	X-RAY DIFFRACTION	6	A	A	126 - 151	126 - 151
8	X-RAY DIFFRACTION	7	A	A	152 - 171	152 - 171
9	X-RAY DIFFRACTION	8	A	A	172 - 206	172 - 206
10	X-RAY DIFFRACTION	9	B	B	1 - 33	1 - 33
11	X-RAY DIFFRACTION	9	B	B	51 - 79	51 - 79
12	X-RAY DIFFRACTION	10	B	B	34 - 50	34 - 50
13	X-RAY DIFFRACTION	11	B	B	80 - 98	80 - 98
14	X-RAY DIFFRACTION	12	B	B	99 - 103	99 - 103
15	X-RAY DIFFRACTION	13	B	B	122 - 125	122 - 125
16	X-RAY DIFFRACTION	14	B	B	126 - 151	126 - 151
17	X-RAY DIFFRACTION	15	B	B	152 - 171	152 - 171
18	X-RAY DIFFRACTION	16	B	B	172 - 206	172 - 206
19	X-RAY DIFFRACTION	17	C	C	1 - 33	1 - 33
20	X-RAY DIFFRACTION	17	C	C	51 - 79	51 - 79
21	X-RAY DIFFRACTION	18	C	C	34 - 50	34 - 50
22	X-RAY DIFFRACTION	19	C	C	80 - 98	80 - 98
23	X-RAY DIFFRACTION	20	C	C	99 - 106	99 - 106
24	X-RAY DIFFRACTION	21	C	C	119 - 125	119 - 125
25	X-RAY DIFFRACTION	22	C	C	126 - 151	126 - 151
26	X-RAY DIFFRACTION	23	C	C	152 - 171	152 - 171
27	X-RAY DIFFRACTION	24	C	C	172 - 206	172 - 206
28	X-RAY DIFFRACTION	25	D	D	1 - 33	1 - 33
29	X-RAY DIFFRACTION	25	D	D	51 - 79	51 - 79
30	X-RAY DIFFRACTION	26	D	D	34 - 50	34 - 50
31	X-RAY DIFFRACTION	27	D	D	80 - 98	80 - 98
32	X-RAY DIFFRACTION	28	D	D	99 - 105	99 - 105
33	X-RAY DIFFRACTION	29	D	D	118 - 125	118 - 125
34	X-RAY DIFFRACTION	30	D	D	126 - 151	126 - 151
35	X-RAY DIFFRACTION	31	D	D	152 - 171	152 - 171
36	X-RAY DIFFRACTION	32	D	D	172 - 206	172 - 206
37	X-RAY DIFFRACTION	33	E	E	1 - 33	1 - 33
38	X-RAY DIFFRACTION	33	E	E	51 - 79	51 - 79
39	X-RAY DIFFRACTION	34	E	E	34 - 50	34 - 50
40	X-RAY DIFFRACTION	35	E	E	80 - 98	80 - 98
41	X-RAY DIFFRACTION	36	E	E	99 - 107	99 - 107
42	X-RAY DIFFRACTION	37	E	E	121 - 125	121 - 125
43	X-RAY DIFFRACTION	38	E	E	126 - 151	126 - 151
44	X-RAY DIFFRACTION	39	E	E	152 - 171	152 - 171
45	X-RAY DIFFRACTION	40	E	E	172 - 206	172 - 206
46	X-RAY DIFFRACTION	41	F	F	1 - 33	1 - 33
47	X-RAY DIFFRACTION	41	F	F	51 - 79	51 - 79
48	X-RAY DIFFRACTION	42	F	F	34 - 50	34 - 50
49	X-RAY DIFFRACTION	43	F	F	80 - 98	80 - 98
50	X-RAY DIFFRACTION	44	F	F	99 - 113	99 - 113
51	X-RAY DIFFRACTION	45	F	F	115 - 125	115 - 125
52	X-RAY DIFFRACTION	46	F	F	126 - 151	126 - 151
53	X-RAY DIFFRACTION	47	F	F	152 - 171	152 - 171
54	X-RAY DIFFRACTION	48	F	F	172 - 206	172 - 206
55	X-RAY DIFFRACTION	49	G	G	1 - 33	1 - 33
56	X-RAY DIFFRACTION	49	G	G	51 - 79	51 - 79
57	X-RAY DIFFRACTION	50	G	G	34 - 50	34 - 50
58	X-RAY DIFFRACTION	51	G	G	80 - 98	80 - 98
59	X-RAY DIFFRACTION	52	G	G	99 - 103	99 - 103
60	X-RAY DIFFRACTION	53	G	G	121 - 125	121 - 125
61	X-RAY DIFFRACTION	54	G	G	126 - 151	126 - 151
62	X-RAY DIFFRACTION	55	G	G	152 - 171	152 - 171
63	X-RAY DIFFRACTION	56	G	G	172 - 206	172 - 206
64	X-RAY DIFFRACTION	57	H	H	1 - 33	1 - 33
65	X-RAY DIFFRACTION	57	H	H	51 - 79	51 - 79
66	X-RAY DIFFRACTION	58	H	H	34 - 50	34 - 50
67	X-RAY DIFFRACTION	59	H	H	80 - 98	80 - 98
68	X-RAY DIFFRACTION	60	H	H	99 - 102	99 - 102
69	X-RAY DIFFRACTION	61	H	H	118 - 125	118 - 125
70	X-RAY DIFFRACTION	62	H	H	126 - 151	126 - 151
71	X-RAY DIFFRACTION	63	H	H	152 - 171	152 - 171
72	X-RAY DIFFRACTION	64	H	H	172 - 206	172 - 206

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