PDB-5vpj: The crystal structure of a thioesterase from Actinomadura verruco...

Basic information

• Entry: Database: PDB / ID: 5vpj
• Title: The crystal structure of a thioesterase from Actinomadura verrucosospora
• Components: Thioesterase
• Keywords: HYDROLASE / Natural product / thioresterase / Structural Genomics / PSI-2 / Protein Structure Initiative / Midwest Center for Structural Genomics / MCSG / Enzyme Discovery for Natural Product Biosynthesis / NatPro
• Function / homology: thiolester hydrolase activity / : / Thioesterase-like superfamily / Hotdog Thioesterase / Thiol Ester Dehydrase; Chain A / HotDog domain superfamily / Roll / Alpha Beta / Thioesterase
• Biological species: Actinomadura verrucosospora (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 2.35 Å
• Authors: Tan, K. / Joachimiak, G. / Endres, M. / Phillips Jr., G.N. / Joachmiak, A. / Midwest Center for Structural Genomics (MCSG) / Enzyme Discovery for Natural Product Biosynthesis (NatPro)

Funding support

United States, 2items

Organization	Grant number	Country
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	GN094586, GM115585	United States
Department of Energy (DOE, United States)	DE-AC02-06CH11357	United States

• Citation: Journal: To Be Published; Title: The crystal structure of a thioesterase from Actinomadura verrucosospora.; Authors: Tan, K. / Joachimiak, G. / Endres, M. / Phillips Jr., G.N. / Joachmiak, A.

History

Deposition	May 5, 2017	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 19, 2017	Provider: repository / Type: Initial release
Revision 1.1	Sep 13, 2017	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.2	Dec 4, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3	Oct 23, 2024	Group: Data collection / Database references / Derived calculations / Source and taxonomy / Structure summary Category: chem_comp_atom / chem_comp_bond / citation / database_2 / entity_src_gen / pdbx_entry_details / pdbx_modification_feature / pdbx_struct_mod_residue / struct / struct_ref / struct_ref_seq / struct_ref_seq_dif Item: _citation.title / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity_src_gen.pdbx_gene_src_gene / _entity_src_gen.pdbx_host_org_strain / _struct.title / _struct_ref.db_code / _struct_ref.db_name / _struct_ref.pdbx_align_begin / _struct_ref.pdbx_db_accession / _struct_ref.pdbx_seq_one_letter_code / _struct_ref_seq.db_align_beg / _struct_ref_seq.db_align_end / _struct_ref_seq.pdbx_auth_seq_align_beg / _struct_ref_seq.pdbx_db_accession / _struct_ref_seq.seq_align_beg

Assembly

Deposited unit

A: Thioesterase

B: Thioesterase

C: Thioesterase

D: Thioesterase

E: Thioesterase

F: Thioesterase

G: Thioesterase

H: Thioesterase

I: Thioesterase

J: Thioesterase

K: Thioesterase

L: Thioesterase

hetero molecules

Summary:

• 217 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	217,388	18
Polymers	217,017	12
Non-polymers	371	6
Water	4,432	246

1

A: Thioesterase

B: Thioesterase

C: Thioesterase

D: Thioesterase

hetero molecules

Summary:

• defined by author&software
• 72.6 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	72,569	6
Polymers	72,339	4
Non-polymers	230	2
Water	72	4

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	7770 Å2
ΔGint	-74 kcal/mol
Surface area	23190 Å2
Method	PISA

2

E: Thioesterase

F: Thioesterase

G: Thioesterase

H: Thioesterase

hetero molecules

Summary:

• defined by author&software
• 72.4 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	72,410	6
Polymers	72,339	4
Non-polymers	71	2
Water	72	4

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	7120 Å2
ΔGint	-90 kcal/mol
Surface area	22920 Å2
Method	PISA

3

I: Thioesterase

J: Thioesterase

K: Thioesterase

L: Thioesterase

hetero molecules

Summary:

• defined by author&software
• 72.4 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	72,410	6
Polymers	72,339	4
Non-polymers	71	2
Water	72	4

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	7200 Å2
ΔGint	-86 kcal/mol
Surface area	22410 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	105.680, 96.358, 114.160
Angle α, β, γ (deg.)	90.00, 99.16, 90.00
Int Tables number	4
Space group name H-M	P1211

Components

#1: Protein

A B C D E F G H I J K L
Thioesterase

Details:

Mass: 18084.746 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Actinomadura verrucosospora (bacteria) / Gene: EspE7 / Plasmid: pMCSG68 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 (DE3) pGrow7-K / References: UniProt: A0A2D0TCG5

#2: Chemical

A-201 G-201 H-201 K-201 K-202
ChemComp-CL / CHLORIDE ION

Details:

Mass: 35.453 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Cl

#3: Chemical

D-201 ChemComp-PG4 / TETRAETHYLENE GLYCOL

Details:

Mass: 194.226 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₈H₁₈O₅ / Comment: precipitant*YM

#4: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 246 / Source method: isolated from a natural source / Formula: H₂O

• Has protein modification: Y

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.67 ų/Da / Density % sol: 53.97 %
• Crystal grow: Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 8.5 ; Details: 0.2M Lithium Sulfate, 0.1 M Tris:HCl, 1.26 M Ammonium Sulfate

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9793 Å
• Detector: Type: ADSC QUANTUM 315r / Detector: CCD / Date: Oct 19, 2015 / Details: Mirror
• Radiation: Monochromator: Si 111 crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.9793 Å / Relative weight: 1
• Reflection: Resolution: 2.35→33.68 Å / Num. obs: 93028 / % possible obs: 98.2 % / Observed criterion σ(I): -3 / Redundancy: 3.8 % / R_merge(I) obs: 0.068 / R_pim(I) all: 0.041 / Χ²: 0.733 / Net I/av σ(I): 16.1 / Net I/σ(I): 20
• Reflection shell: Resolution: 2.35→2.39 Å / Redundancy: 3.8 % / R_merge(I) obs: 0.803 / Mean I/σ(I) obs: 1.9 / Num. unique obs: 4593 / CC_1/2: 0.812 / R_pim(I) all: 0.477 / Χ²: 0.873 / % possible all: 97.5

Processing

Software

Name	Version	Classification
PHENIX	1.9_1692	refinement
HKL-3000		data reduction
HKL-3000		data scaling
HKL-3000		phasing

Refinement

Method to determine structure: SAD / Resolution: 2.35→33.68 Å / SU ML: 0.28 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 25.15

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2268	4168	5.09 %	random
Rwork	0.186	-	-	-
obs	0.1881	81838	86.82 %	-

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Refinement step

Cycle: LAST / Resolution: 2.35→33.68 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12782	0	18	246	13046

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	13081
X-RAY DIFFRACTION	f_angle_d	0.491	17801
X-RAY DIFFRACTION	f_dihedral_angle_d	10.985	4550
X-RAY DIFFRACTION	f_chiral_restr	0.02	2037
X-RAY DIFFRACTION	f_plane_restr	0.002	2279

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2.35-2.3767	0.2752	74	0.2451	1299	X-RAY DIFFRACTION	44
2.3767-2.4047	0.3508	75	0.2378	1465	X-RAY DIFFRACTION	49
2.4047-2.434	0.2908	92	0.2426	1563	X-RAY DIFFRACTION	53
2.434-2.4648	0.3094	107	0.2409	1719	X-RAY DIFFRACTION	58
2.4648-2.4972	0.2855	107	0.2259	1791	X-RAY DIFFRACTION	61
2.4972-2.5314	0.2898	107	0.2259	1975	X-RAY DIFFRACTION	66
2.5314-2.5675	0.2592	104	0.2176	2055	X-RAY DIFFRACTION	69
2.5675-2.6059	0.2324	124	0.2165	2258	X-RAY DIFFRACTION	75
2.6059-2.6466	0.2594	122	0.2228	2390	X-RAY DIFFRACTION	80
2.6466-2.6899	0.2537	143	0.2472	2541	X-RAY DIFFRACTION	87
2.6899-2.7363	0.3113	155	0.2441	2786	X-RAY DIFFRACTION	94
2.7363-2.786	0.2768	162	0.2376	2868	X-RAY DIFFRACTION	97
2.786-2.8396	0.2976	166	0.2396	2895	X-RAY DIFFRACTION	98
2.8396-2.8975	0.2916	147	0.2316	2926	X-RAY DIFFRACTION	98
2.8975-2.9605	0.2754	175	0.2277	2908	X-RAY DIFFRACTION	98
2.9605-3.0293	0.2878	159	0.2396	2937	X-RAY DIFFRACTION	98
3.0293-3.105	0.3376	171	0.2299	2945	X-RAY DIFFRACTION	98
3.105-3.1889	0.3111	159	0.2204	2895	X-RAY DIFFRACTION	98
3.1889-3.2827	0.2307	140	0.2097	2923	X-RAY DIFFRACTION	98
3.2827-3.3885	0.218	150	0.2002	2970	X-RAY DIFFRACTION	98
3.3885-3.5095	0.2325	148	0.1952	2915	X-RAY DIFFRACTION	98
3.5095-3.6499	0.2379	140	0.1795	2967	X-RAY DIFFRACTION	98
3.6499-3.8158	0.2036	148	0.1818	2946	X-RAY DIFFRACTION	98
3.8158-4.0166	0.2193	129	0.1602	2957	X-RAY DIFFRACTION	99
4.0166-4.2678	0.1556	144	0.1386	2970	X-RAY DIFFRACTION	99
4.2678-4.5966	0.1637	182	0.1236	2947	X-RAY DIFFRACTION	99
4.5966-5.0578	0.1655	156	0.1307	2975	X-RAY DIFFRACTION	99
5.0578-5.7865	0.1658	173	0.1526	2969	X-RAY DIFFRACTION	99
5.7865-7.2782	0.2045	156	0.1732	3002	X-RAY DIFFRACTION	99
7.2782-33.6832	0.2012	153	0.1626	2913	X-RAY DIFFRACTION	94

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	9.6381	-1.8006	-6.0804	0.8045	1.2281	3.9917	-0.0542	-0.0128	-0.7811	0.4791	0.0191	-0.4182	0.3966	-0.1886	0.2511	0.3152	-0.0871	-0.0393	0.1878	-0.023	0.2076	46.0055	0.3908	36.0151
2	3.2806	-1.8715	-0.1243	2.6936	3.2802	6.3592	0.1908	0.2429	0.416	-0.1225	-0.0727	-0.6764	-0.447	0.6219	-0.0895	0.305	-0.0602	-0.0208	0.1999	0.078	0.2624	58.3977	15.236	30.5996
3	7.1806	2.8987	-0.4164	2.978	-0.5482	1.7522	-0.0125	0.4098	-0.2762	0.0315	0.0176	0.1667	0.3005	-0.0323	-0.0219	0.301	0.0166	-0.0278	0.0972	-0.0389	0.1298	42.4538	9.2505	35.4882
4	5.1713	-5.4193	-3.0381	6.3484	2.4472	8.0375	0.3499	0.5107	-0.2835	-1.302	-1.1844	0.8798	-0.6882	-1.895	0.6794	0.5615	0.0066	-0.1101	0.7405	-0.2836	0.5509	24.7041	9.7818	33.4068
5	1.6476	-0.1908	-0.839	3.0079	2.4645	3.956	0.2136	-0.0916	-0.1365	0.1415	-0.2691	0.296	-0.0509	-0.1905	-0.0336	0.3677	-0.0289	-0.0043	0.1605	-0.048	0.1859	40.3694	15.7179	43.0061
6	5.0853	-1.2206	-3.1808	5.1118	4.1344	5.4292	0.149	0.1067	0.2934	-0.1749	0.4421	-0.5915	-0.288	0.4467	-0.3825	0.2554	0.0198	-0.0197	0.1194	0.0261	0.2118	59.8528	8.6315	36.5359
7	7.9433	-2.694	-3.4787	4.5828	2.1259	4.1662	0.0462	-0.1407	-0.2822	0.2333	-0.333	0.2344	0.1984	-0.3336	0.2146	0.3164	-0.0243	0.0016	0.1538	0.0039	0.1188	41.8116	6.5162	44.0872
8	8.1264	-3.7454	-1.9889	4.7563	1.9842	3.9637	-0.4785	-0.5585	-0.1394	0.3372	0.2131	-0.01	0.1382	0.1413	0.2199	0.2633	-0.0809	-0.0254	0.0874	0.061	0.0853	46.6149	7.2106	42.1105
9	8.0223	-7.1556	-2.0636	8.2779	3.6641	2.3077	-0.2244	0.4857	0.5567	0.2359	-0.2455	0.1025	-0.398	-1.3968	0.8139	0.5574	0.1052	-0.0244	0.489	-0.1535	0.5149	22.7483	15.9182	43.8634
10	6.6632	-4.828	-3.8446	3.6398	2.829	2.2664	-0.91	-0.8997	-0.7195	1.678	-0.1469	0.5809	1.5997	-0.3754	0.9247	0.95	-0.0952	0.2546	0.5015	-0.0284	0.5575	31.176	0.5737	44.5284
11	3.8258	-0.12	2.0793	3.541	3.1076	5.4592	0.3294	0.0875	0.4984	0.2411	-0.3683	0.2079	-0.1802	-0.297	0.3323	0.3633	-0.0164	0.0553	0.145	-0.016	0.2337	41.5649	29.0684	33.3147
12	7.5902	3.8578	1.5829	4.67	-0.5799	2.2967	0.2108	0.0914	0.2886	0.0736	-0.0686	-0.568	-0.4441	0.4036	-0.1239	0.406	-0.0757	0.0578	0.191	-0.0995	0.305	56.8048	26.6324	39.3023
13	3.9943	0.4413	0.8576	2.412	0.9544	4.5178	0.3392	-0.093	0.6247	0.2959	-0.2097	-0.0591	-0.3328	-0.0118	-0.1247	0.4185	-0.0127	0.0484	0.1283	-0.0639	0.2917	43.8411	30.8459	41.765
14	7.159	-0.1227	0.2831	3.7646	-0.1964	3.1213	-0.1779	-0.5954	0.2636	0.5868	0.0576	-0.8667	-0.346	0.4714	-0.0712	0.5702	-0.1122	-0.0501	0.2234	-0.1121	0.291	56.0626	28.2559	46.1532
15	0.8146	-0.4529	0.7552	3.4028	-2.2659	1.936	0.0745	0.1955	0.9711	-0.3425	-0.1143	0.1131	-0.3183	-0.0374	0.8481	0.7679	0.1648	0.1354	-0.049	0.0835	0.4924	50.0436	37.6196	20.6234
16	4.1163	0.9398	-0.6392	3.234	1.6002	4.7423	0.1864	-0.1761	0.1621	-0.2792	-0.2461	-0.7032	0.3205	0.5276	0.0496	0.4024	0.0377	0.0161	0.2056	0.0639	0.2299	59.148	22.0038	26.4155
17	8.5283	-7.3239	2.2549	8.3394	-2.4159	1.7377	0.1095	-0.3176	0.4255	0.0855	0.2583	0.4354	-0.6537	-0.2977	-0.278	0.4556	0.0697	0.0831	0.2251	0.0874	0.3029	45.0061	30.4138	19.8205
18	6.5734	3.4679	2.3867	2.7073	3.6159	7.2471	-0.1995	-0.2217	-0.175	0.8323	-0.6832	1.7299	-0.2152	-1.7509	0.593	0.699	0.3525	0.0849	0.8149	-0.099	0.9854	27.0865	32.3315	19.7492
19	6.0143	-0.0575	3.1238	4.921	0.727	3.7414	0.0768	0.4733	0.585	-0.1677	-0.1002	0.6579	-0.3299	-0.2058	0.0524	0.4222	0.0683	-0.0168	0.2244	0.0881	0.246	43.1265	24.2112	12.1354
20	2.9978	-1.1186	0.8735	2.3217	-1.1924	4.896	0.3374	-0.0338	0.4209	-0.2262	-0.1364	0.0203	-0.2148	-0.2925	-0.2314	0.4067	-0.0148	0.0233	0.1488	0.1265	0.3603	53.2189	32.1993	15.8449
21	5.12	3.5413	4.5024	6.3432	2.2422	7.1653	0.2381	0.454	0.2021	-0.3898	-0.0425	0.4354	-0.4732	-0.5593	-0.1909	0.4418	0.0948	0.012	0.3394	0.1228	0.2367	45.5048	31.5033	10.7145
22	7.6668	3.7294	-5.9792	6.9217	-3.7465	2.0002	0.6905	0.0837	1.3245	0.8482	-1.078	-2.6632	-3.4313	2.5104	0.391	0.8599	-0.1699	0.2119	0.5571	0.1679	1.004	62.9317	40.6083	19.4814
23	3.0318	1.2565	3.307	5.3931	2.3859	4.7731	-0.5913	0.9862	-0.195	-0.4978	0.2972	0.6646	-0.1245	-0.2856	0.3145	0.5188	0.1059	0.0559	0.3061	0.1765	0.263	43.5801	28.0577	11.4505
24	7.9772	-0.0691	2.5897	5.5362	2.0471	9.0649	-0.6204	0.4696	-0.1973	-0.2679	-0.3447	2.6804	0.3046	-1.9359	0.9417	0.639	-0.0704	-0.0652	0.8678	-0.2056	1.1356	25.6526	25.3863	9.1763
25	7.4393	2.5713	-2.2646	3.6591	-1.6391	3.5144	-0.1806	2.018	1.9916	-1.3007	-0.3331	-0.1091	-1.084	-0.386	0.3391	1.5007	0.408	-0.0789	0.8504	0.2135	0.8465	37.5244	41.0465	9.3974
26	8.7213	1.0159	-4.8887	3.2179	1.367	8.1608	-0.1983	0.4398	-0.701	-0.0615	-0.1023	-0.1856	0.232	0.0296	0.395	0.2346	0.0318	0.0085	0.1443	0.025	0.1842	48.0828	1.1976	15.7407
27	5.4216	0.4003	-1.9057	7.8844	1.8075	5.0828	0.1522	0.2662	0.4312	-0.321	-0.1776	0.2754	-0.3965	-0.867	-0.0081	0.3132	0.1109	-0.0098	0.2625	-0.0152	0.1499	36.6178	17.3215	24.5615
28	5.4791	-6.474	-1.0627	8.544	1.0681	1.2202	-0.0583	-0.4876	-0.1559	-0.2968	0.2487	-0.2235	0.0276	-0.0468	-0.1456	0.267	-0.029	-0.0012	0.1798	0.0236	0.1406	51.6132	9.8639	18.7444
29	3.5545	-1.6426	-2.1394	6.1692	-1.2001	2.1745	-0.1352	-0.7998	-0.1056	0.3076	-0.2857	-1.1684	0.0815	0.5437	0.3623	0.3954	-0.0039	-0.0473	0.3526	0.1934	0.3974	61.8176	12.9184	17.0264
30	2.0091	2.628	-2.8588	7.5967	-6.1735	6.1816	0.0135	0.5543	0.2015	0.1862	0.1953	0.769	-0.6225	-1.3757	-0.1728	0.2743	0.0162	-0.0518	0.4613	-0.0236	0.2124	34.2366	11.8689	17.8678
31	3.9407	-0.0041	-0.6013	2.4719	-0.1063	2.2366	-0.2111	0.76	-0.2816	-0.4009	0.0206	-0.2906	0.0057	-0.1595	0.2076	0.2834	-0.0181	0.0322	0.2478	-0.0184	0.1048	49.1794	7.2955	10.8948
32	5.1396	0.6994	0.0566	3.0703	-1.1564	3.909	-0.3101	0.7322	-0.7577	-0.2881	-0.1043	-0.8894	0.2076	0.5008	0.3501	0.4003	0.0184	0.0968	0.278	0.0104	0.3773	60.6337	9.0414	10.1546
33	3.8547	0.4422	0.4788	3.9792	0.083	2.6094	-0.0402	-0.8055	-0.2637	0.3585	-0.1703	-0.486	0.0023	0.5732	0.1507	0.2167	0.0068	0.0079	0.6372	0.2329	0.5171	89.1944	-17.2835	47.1562
34	4.3474	-4.6639	-1.8765	5.1149	2.3712	6.3153	-0.2634	-0.8365	0.0423	0.275	0.0305	-0.6483	-0.259	0.9686	0.0007	0.2328	-0.0441	-0.0623	0.6805	0.2516	0.7367	95.3746	-13.4624	45.6551
35	1.7677	-0.9517	-0.0706	1.0531	0.4551	5.0419	0.4068	-1.4814	-0.2783	0.3744	-0.3317	-0.432	-0.8258	0.4084	0.089	0.796	-0.3344	-0.3691	1.3659	0.052	0.8666	94.1652	-3.1254	58.0484
36	5.0363	1.1668	-3.6361	1.8622	-0.6399	2.6484	0.126	0.1224	0.2489	0.1092	-0.3279	-0.0614	-0.3048	0.1855	0.141	0.2298	-0.0019	-0.0145	0.2386	0.0856	0.2972	73.0553	-8.0818	38.6141
37	4.1642	2.135	1.1713	6.1992	4.4719	3.3907	-0.0495	0.9374	-0.3998	-0.5993	0.3566	-0.2438	-0.1531	-0.0482	-0.2297	0.267	0.0007	0.0265	0.5116	0.0497	0.3325	79.4011	-17.1216	25.7305
38	4.0514	-3.436	-3.3026	4.8758	4.1663	3.9984	0.1352	0.23	-0.0153	-0.4372	-0.2762	-0.2466	-0.3944	0.5381	0.0793	0.2997	0.0116	0.1259	0.5978	0.1684	0.5897	88.1378	-12.8641	31.5189
39	5.6382	0.2151	-3.0799	1.7727	0.4988	4.9884	0.0882	0.0391	0.3613	-0.1829	-0.0267	-0.1859	-0.412	0.2305	-0.073	0.2212	0.0102	0.0102	0.2663	0.1848	0.432	78.0928	-4.0774	33.1687
40	5.8915	-0.8064	-2.3374	4.163	2.1368	4.2084	0.2341	0.3003	0.5263	-0.4095	0.0781	-0.4078	-0.4681	0.4373	-0.2465	0.2175	-0.053	0.0387	0.3503	0.1831	0.4237	82.5862	-6.0581	29.3799
41	8.2624	-3.7869	-2.7682	2.9382	3.3092	4.5052	0.1026	1.4856	0.2442	-0.9028	-0.0768	-0.7963	-0.2585	-0.1879	-0.0018	0.3826	-0.035	0.1183	0.878	0.0533	0.5747	87.6642	-15.3182	16.2442
42	6.958	0.0004	-2.5668	2.089	1.124	3.8043	-0.1327	0.4902	-0.7013	-0.6162	0.0388	-0.2946	0.0758	0.0895	0.0108	0.3455	0.0504	0.0332	0.2766	0.045	0.3673	69.0163	-23.3356	32.9524
43	6.1008	-5.4609	-3.2889	4.9423	3.1815	2.5248	-0.0988	0.0716	-0.0231	0.2303	0.0747	-0.1599	-0.1137	-0.0126	-0.0029	0.1989	-0.0377	-0.0413	0.17	0.0967	0.2484	63.0959	-18.3861	40.986
44	4.9344	-3.464	4.7262	5.7841	-4.0103	4.8498	0.1146	-0.6342	0.0064	1.4685	-0.1535	-0.3575	-0.4449	0.4355	0.1279	0.4774	0.0162	-0.0655	0.3621	0.0749	0.2415	57.3364	-5.6086	52.4573
45	3.6979	-1.9453	-2.9259	2.1703	1.9873	2.4828	0.0768	-0.2107	-0.6135	-0.2686	-0.3744	-0.4431	-0.423	-0.1405	0.2997	0.3076	0.0278	-0.0456	0.2365	0.1054	0.3269	61.4395	-24.4217	48.8471
46	4.5959	3.2131	-1.7375	3.9045	-3.9057	5.0068	-0.4456	0.5305	-1.4528	-1.1852	-0.4398	-0.6628	1.3875	0.6175	0.9421	0.4748	0.0662	0.1043	0.3803	-0.0621	0.4287	68.7671	-30.0179	28.9968
47	4.9284	-0.4377	-2.5475	3.2112	0.5641	4.3374	-0.0849	0.137	-0.4525	-0.1503	0	0.4612	-0.0181	-0.0197	0.0796	0.2314	-0.0111	-0.0633	0.1525	0.0785	0.2363	55.4057	-23.0633	41.7999
48	5.9085	6.1584	4.7395	7.876	4.8674	3.8047	-1.2563	5.1957	-2.1077	-4.7309	0.6559	-1.9802	-0.6314	1.0859	0.5192	1.0889	-0.0104	0.1753	1.3083	-0.1965	0.743	61.0232	-26.0585	21.9278
49	2.8966	-2.2434	-3.0982	4.7142	6.4486	9.818	0.0023	0.1888	-0.4802	0.073	-0.163	0.0335	0.1856	-0.5489	0.1799	0.2906	-0.0587	-0.0111	0.1978	0.1026	0.365	58.1911	-24.7863	44.4604
50	7.9914	3.7937	-5.6245	2.6504	-2.6427	3.9597	0.3148	-1.135	-0.2244	0.5027	-0.2933	-0.3625	0.3007	0.1474	-0.2394	0.4627	0.0166	0.0228	0.2101	0.1521	0.3085	53.2983	-13.6243	60.0988
51	6.281	1.6625	1.7696	8.9315	6.5603	4.8941	-0.0744	0.01	-0.3397	0.3385	0.0864	1.3311	0.3042	-0.4785	-0.0005	0.3133	0.0086	-0.0078	0.2437	0.1427	0.4845	47.2069	-14.9565	44.8726
52	1.7859	-1.2538	0.9318	4.08	-2.5419	1.6884	-0.0116	-0.7782	-0.4396	0.6238	-0.1015	-0.1385	0.0629	0.8229	0.4269	0.2563	0.145	-0.0646	0.5973	0.3163	0.5218	76.9755	-23.6397	54.7485
53	3.6833	-3.3995	0.6208	4.7942	0.9435	1.5505	-0.1112	0.2149	-1.1074	-0.241	-0.2467	-0.5087	0.5568	0.7636	0.1338	0.4048	0.1401	0.2265	0.5062	0.1943	0.9167	80.0914	-36.4677	44.1749
54	2.2642	-0.0164	2.2365	6.4179	3.6879	5.169	-0.2545	0.0047	-0.7945	0.2175	0.0262	0.1052	0.7783	0.9018	0.3538	0.2789	0.1034	0.1053	0.34	0.1603	0.6049	69.0069	-34.8276	44.6133
55	7.2844	6.0694	-5.2638	5.4882	-4.1589	3.9221	0.054	-0.3885	0.283	0.2131	0.3442	0.2994	-0.1402	0.4314	-0.2963	0.3554	0.0035	-0.1032	0.6489	0.1323	0.4122	72.5445	-20.3156	60.2104
56	4.3529	-2.5988	0.3438	2.6108	-2.1696	3.6802	-0.1691	-0.2015	-1.1746	-0.1087	-0.3196	0.1503	0.7165	0.3156	-0.6444	0.263	0.1885	0.0325	0.3755	0.4558	0.733	72.6849	-38.2556	52.5755
57	4.1743	3.2418	-6.365	9.184	-6.44	2	0.0716	-1.6828	-0.1194	2.6589	-0.9109	-1.6665	-1.6813	3.7182	1.271	0.8384	0.0978	-0.1864	1.5512	0.2062	0.5648	78.6614	-26.2888	68.016
58	4.5627	0.4485	1.7602	3.4485	1.3586	6.4988	0.4423	0.5228	-1.3278	-0.1201	-0.2881	-0.531	1.349	0.1206	-0.1278	0.5234	0.1553	0.0872	0.4008	0.233	0.7623	71.3963	-40.5252	44.5468
59	1.4587	-0.4911	-0.0394	0.2647	0.6128	3.6098	-0.5085	-0.5428	-1.5192	0.4635	-0.0595	0.486	1.468	0.3004	0.0076	0.9546	0.2487	0.1862	0.6327	0.4335	1.5201	78.3335	-49.0355	50.1192
60	7.6437	1.7673	-1.7093	1.9427	-0.3227	4.202	0.2515	-0.9569	-1.0529	0.5411	-0.3995	0.0132	0.0262	-0.0184	0.0819	0.2958	-0.0648	-0	0.3164	0.0316	0.3739	26.6533	-19.0136	22.1496
61	7.643	5.5044	-2.5969	4.0803	-1.8089	0.8915	-0.1209	0.0029	-0.5763	-0.1038	0.117	-0.4413	-0.0778	0.06	0.0532	0.2435	0.0064	-0.0837	0.2669	-0.0854	0.2422	32.2253	-14.7081	13.4671
62	4.061	4.5034	4.4736	5.4485	5.215	5.071	0.2579	0.8955	0.1508	-1.5398	-0.6297	0.3452	-0.4439	-0.2472	0.3405	0.5284	0.0472	-0.0526	0.524	-0.0942	0.2295	36.8342	-3.123	0.3643
63	5.7252	1.2005	-3.3267	3.0411	0.5692	5.1796	-0.4024	-0.0803	-1.0601	-0.2737	-0.0677	-0.0607	-0.0754	0.275	0.5451	0.2241	-0.0212	-0.0018	0.2951	-0.1241	0.4032	35.0675	-21.4654	6.662
64	9.0331	-0.1723	-4.5862	3.3501	-0.3371	4.4104	-0.3259	-0.943	-0.9055	0.3125	-0.123	-0.0605	0.0891	0.3118	0.4476	0.2071	0.0193	-0.0401	0.3709	0.0378	0.2558	35.3475	-20.3489	20.1924
65	3.5099	2.9832	-5.0445	5.2104	-4.1849	7.253	0.0377	-0.3716	-0.4528	0.2247	-0.1973	-0.1804	-0.0168	0.528	0.2196	0.1668	0.0169	-0.029	0.3051	0.0103	0.2729	40.2184	-19.1563	12.3132
66	5.2857	2.0737	-4.3886	3.3398	-0.5141	4.2216	-0.3756	-1.3351	-0.4972	1.6434	-0.1899	0.4435	0.3101	-0.5949	0.4529	0.5827	-0.0077	-0.2045	0.9275	0.1953	0.6931	35.091	-18.6504	33.1861
67	4.0907	3.0976	-4.6162	2.9762	-2.5151	6.7497	-0.3344	0.1203	-0.6513	-0.5345	0.1492	-0.144	1.0878	0.3139	0.3174	0.2599	0.0951	0.0422	0.2977	-0.1108	0.4137	38.3679	-20.4419	9.9145
68	6.9662	1.4996	0.0667	1.8027	1.6054	1.8154	0.0559	0.7429	-0.6837	-0.7692	-0.2087	0.1521	-0.0708	-0.8334	-0.0907	0.4863	-0.0332	0.025	0.5369	-0.2299	0.3407	41.762	-11.8544	-5.5221
69	5.7435	0.2019	0.3804	3.6766	-3.7653	4.0876	0.378	-0.1777	-0.7802	-0.4272	0.1198	-0.8812	0.4775	0.639	-0.38	0.3433	-0.0582	-0.0396	0.3747	-0.1305	0.4026	48.1543	-10.0438	9.9684
70	1.3073	0.3294	-0.0342	1.7141	0.4394	0.6738	-0.1972	0.7495	-0.9481	-0.2868	0.0105	0.086	0.2338	-0.5929	0.265	0.3134	-0.1254	-0.0485	0.6094	-0.4453	0.5992	19.4735	-22.5186	0.6025
71	0.4905	0.8043	-0.0055	2.9716	-2.0331	2.4952	-0.195	0.3205	-1.1202	0.0197	-0.0555	0.7949	0.6763	-0.5043	0.1471	0.3631	-0.0684	0.1494	0.4364	-0.3411	0.9273	19.8652	-31.3397	7.8026
72	3.3376	1.659	2.4007	3.9962	1.1571	1.718	0.6485	-0.6924	-1.0011	0.8806	-0.9021	0.6301	0.4355	-0.5026	0.0804	0.4961	-0.1207	0.2305	0.5034	-0.198	1.0977	21.9688	-36.3632	16.1479
73	6.3528	-5.6705	-1.5028	6.3725	-0.3139	2.4474	-0.1688	-0.1617	0.4836	-0.5625	0.4343	-0.6063	-0.2758	-0.6047	0.1142	0.4664	-0.0914	-0.0797	0.7089	-0.3169	0.3984	23.9369	-20.6178	-5.4224
74	4.5272	3.256	0.6646	4.4619	2.4198	1.8788	-0.1546	0.2151	-0.9898	0.5621	-0.3822	-0.409	0.312	-0.0906	-2.0308	0.3982	-0.1736	0.025	0.4547	-0.4384	0.8768	23.6927	-37.0481	2.3461
75	5.8902	1.016	2.0556	3.3489	2.7249	5.5029	-0.0284	0.1333	-1.7511	0.2661	-0.1494	-0.0271	0.7049	0.1785	-0.1014	0.3866	-0.0417	0.1192	0.3412	-0.3063	0.9187	27.4167	-36.817	6.1819
76	2.2092	-3.5911	-3.1537	5.8369	5.1257	4.5015	-0.0222	1.979	-0.1708	-2.2478	-0.8928	1.3104	-1.3214	-1.319	1.1399	0.8651	0.2092	-0.3234	1.4791	-0.5364	0.8725	19.0514	-28.3911	-12.2761
77	3.5582	-1.3113	1.5621	4.5476	-4.9198	9.8694	0.0904	0.088	-1.0134	-0.099	-0.3254	0.485	0.9546	0.1324	0.1044	0.3545	-0.098	0.2162	0.4022	-0.3924	0.9153	28.5376	-33.5954	5.6604
78	0.8695	0.6418	-0.5408	0.5167	-0.2068	1.2269	0.4619	-1.1348	-0.8201	1.3237	-0.0084	0.5266	-0.2684	-0.5352	-0.2198	1.2875	-0.1578	0.4571	0.9167	0.0738	1.0641	24.854	-43.9353	24.1955
79	4.2235	3.7218	0.5869	9.2211	-0.9899	4.2798	-0.4681	0.3334	-1.8263	0.1266	-0.2801	0.2665	1.3694	-0.4156	0.6126	0.8418	-0.1208	0.2505	0.5703	-0.2942	1.7507	21.4908	-48.0584	9.006
80	2.5715	1.8091	-0.0187	3.4803	0.8019	0.3929	-0.2139	0.4029	-1.2064	-0.0384	-0.2784	0.2639	0.285	-0.4474	-0.6435	0.3182	-0.0944	0.138	0.5539	-0.3109	0.7922	8.6672	-25.2169	12.8974
81	3.2608	-0.8381	2.5895	5.4892	-1.1962	9.3721	-0.1328	1.5351	-0.1923	-0.906	-0.2775	0.3697	-0.3908	-0.0381	0.336	0.3988	0.0034	-0.0194	0.9954	-0.2465	0.5131	8.6228	-14.2186	-0.3986
82	2.9118	2.7929	-0.5619	9.1318	-4.4446	4.9094	-0.2401	0.4878	-0.0281	0.1015	0.5464	0.6248	-0.5915	-1.0735	-0.0161	0.314	0.1476	0.0165	0.6016	-0.127	0.5372	4.9973	-8.8132	9.9442
83	5.8164	-1.4592	-1.8289	8.6272	-0.5298	4.871	-0.2613	-0.1954	-1.0153	0.4892	-0.2151	-0.1219	0.5717	-0.541	0.2096	0.4288	-0.1537	0.2159	0.5732	-0.1831	1.0392	4.157	-27.3897	18.7903
84	1.1329	0.871	-2.2768	4.5588	-3.6455	6.7144	-0.1086	0.9145	0.1117	-0.165	0.2392	0.6553	-0.3518	-1.6499	0.0694	0.2457	-0.091	-0.0652	1.0147	-0.3438	0.8122	-1.7621	-15.9411	4.2599
85	8.9758	5.9298	-3.3643	7.7829	-4.2942	7.9829	-0.2584	1.2469	0.1822	-0.4182	0.4783	1.152	-0.3097	-1.2555	-0.2386	0.326	0.0432	-0.0608	0.9001	-0.2193	0.5869	-0.6176	-13.0243	5.8917
86	4.6357	5.6419	-5.7274	8.0987	-7.8676	7.7285	-1.0409	0.5657	-3.1002	-1.3875	0.5829	-1.2622	1.8724	-1.0031	0.3122	0.846	-0.4257	0.2222	1.1594	-0.5279	1.5804	-2.6552	-33.6989	12.0007
87	6.6227	3.989	-2.1385	8.4628	-4.5975	4.0003	-0.1287	0.8731	0.0601	-0.0944	0.2158	0.8971	-0.0035	-0.7432	-0.263	0.2516	0.0816	-0.0468	0.7201	-0.2155	0.6092	0.7171	-12.6951	8.8442
88	3.5532	2.2311	-0.2402	6.7077	-1.0222	4.4523	0.439	1.2265	0.1348	-0.5913	0.3507	1.0712	-1.7644	0.0138	-0.3714	1.5319	0.4787	-0.0403	1.36	0.2779	0.6508	4.4133	0.9599	-6.3625
89	0.1513	-0.3863	0.6986	2.2212	-1.5619	3.2301	0.0423	0.7783	-0.2257	-0.675	0.4848	0.8318	0.2656	-0.7918	-0.0028	0.7374	0.2371	-0.477	1.559	-0.3205	0.9567	-3.0611	-11.296	-7.0903
90	4.108	-1.062	-0.1372	4.2441	2.1481	7.5799	0.312	0.1804	0.2648	0.0697	-0.6506	0.433	-0.5623	-0.1296	0.2587	0.3398	-0.0495	0.0158	0.342	-0.0971	0.2755	20.1791	-4.6221	15.0408
91	4.8058	-0.956	0.0709	3.6369	-2.7105	2.1166	0.0468	-0.5602	-0.2342	0.6049	-0.3225	0.1462	-0.6143	-0.3422	0.3559	0.3382	-0.1123	0.071	0.3981	-0.1083	0.3108	16.1139	-9.8105	22.757
92	5.3063	2.7857	-1.934	3.0107	-2.6456	2.8359	0.2344	-0.9688	-0.7644	0.1623	0.1258	0.1549	-0.2371	-0.319	-0.3619	0.3203	0.1025	0.1017	0.5346	-0.0975	0.5147	10.2084	-15.8255	29.61
93	8.5407	-0.8502	-6.0039	0.7995	0.3524	6.8879	0.3966	-0.19	0.447	0.3269	-0.0797	0.3532	-0.5794	-0.1532	-0.2569	0.4855	-0.0036	0.1331	0.2616	-0.1124	0.4119	14.9295	-1.6612	18.872
94	4.4147	-0.008	-2.1188	2.9797	-1.2944	4.0115	0.5023	-0.2817	0.2553	0.3162	0.0187	0.8702	-0.6087	-0.1136	-0.4835	0.405	0.0749	0.1601	0.4386	-0.1352	0.4789	9.1763	-7.0108	25.4272
95	2.5731	0.4617	1.0561	4.1943	-3.6589	4.1947	0.1561	-1.0836	0.3219	1.7166	-0.141	0.6605	-1.7324	0.2265	0.0633	0.9526	-0.2312	0.2176	0.9623	-0.2872	0.5871	10.1392	-4.8222	37.5289

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 10 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 11 through 23 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 24 through 42 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 43 through 53 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 54 through 65 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 66 through 73 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 74 through 97 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 98 through 117 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 118 through 129 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 130 through 141 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 3 through 23 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 24 through 65 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 66 through 85 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 86 through 141 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 3 through 10 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 11 through 23 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 24 through 42 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 43 through 53 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 54 through 65 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 66 through 85 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 86 through 97 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 98 through 103 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 104 through 119 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 120 through 129 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 130 through 142 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 1 through 10 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 11 through 23 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 24 through 42 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 43 through 65 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 66 through 73 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 74 through 103 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 104 through 141 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 3 through 84 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 85 through 117 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 118 through 141 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 2 through 23 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 24 through 53 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 54 through 65 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 66 through 85 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 86 through 117 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 118 through 141 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 3 through 23 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 24 through 42 )
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 43 through 53 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 54 through 65 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 66 through 73 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 74 through 97 )
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 98 through 103 )
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 104 through 117 )
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 118 through 129 )
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 130 through 141 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 2 through 23 )
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 24 through 53 )
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 54 through 65 )
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 66 through 73 )
56	X-RAY DIFFRACTION	56	chain 'H' and (resid 74 through 97 )
57	X-RAY DIFFRACTION	57	chain 'H' and (resid 98 through 103 )
58	X-RAY DIFFRACTION	58	chain 'H' and (resid 104 through 129 )
59	X-RAY DIFFRACTION	59	chain 'H' and (resid 130 through 141 )
60	X-RAY DIFFRACTION	60	chain 'I' and (resid 3 through 23 )
61	X-RAY DIFFRACTION	61	chain 'I' and (resid 24 through 42 )
62	X-RAY DIFFRACTION	62	chain 'I' and (resid 43 through 53 )
63	X-RAY DIFFRACTION	63	chain 'I' and (resid 54 through 65 )
64	X-RAY DIFFRACTION	64	chain 'I' and (resid 66 through 85 )
65	X-RAY DIFFRACTION	65	chain 'I' and (resid 86 through 97 )
66	X-RAY DIFFRACTION	66	chain 'I' and (resid 98 through 103 )
67	X-RAY DIFFRACTION	67	chain 'I' and (resid 104 through 117 )
68	X-RAY DIFFRACTION	68	chain 'I' and (resid 118 through 129 )
69	X-RAY DIFFRACTION	69	chain 'I' and (resid 130 through 142 )
70	X-RAY DIFFRACTION	70	chain 'J' and (resid 4 through 23 )
71	X-RAY DIFFRACTION	71	chain 'J' and (resid 24 through 42 )
72	X-RAY DIFFRACTION	72	chain 'J' and (resid 43 through 65 )
73	X-RAY DIFFRACTION	73	chain 'J' and (resid 66 through 73 )
74	X-RAY DIFFRACTION	74	chain 'J' and (resid 74 through 84 )
75	X-RAY DIFFRACTION	75	chain 'J' and (resid 85 through 97 )
76	X-RAY DIFFRACTION	76	chain 'J' and (resid 98 through 103 )
77	X-RAY DIFFRACTION	77	chain 'J' and (resid 104 through 116 )
78	X-RAY DIFFRACTION	78	chain 'J' and (resid 117 through 129 )
79	X-RAY DIFFRACTION	79	chain 'J' and (resid 130 through 141 )
80	X-RAY DIFFRACTION	80	chain 'K' and (resid 4 through 23 )
81	X-RAY DIFFRACTION	81	chain 'K' and (resid 24 through 54 )
82	X-RAY DIFFRACTION	82	chain 'K' and (resid 55 through 65 )
83	X-RAY DIFFRACTION	83	chain 'K' and (resid 66 through 73 )
84	X-RAY DIFFRACTION	84	chain 'K' and (resid 74 through 85 )
85	X-RAY DIFFRACTION	85	chain 'K' and (resid 86 through 97 )
86	X-RAY DIFFRACTION	86	chain 'K' and (resid 98 through 103 )
87	X-RAY DIFFRACTION	87	chain 'K' and (resid 104 through 116 )
88	X-RAY DIFFRACTION	88	chain 'K' and (resid 117 through 129 )
89	X-RAY DIFFRACTION	89	chain 'K' and (resid 130 through 140 )
90	X-RAY DIFFRACTION	90	chain 'L' and (resid 1 through 23 )
91	X-RAY DIFFRACTION	91	chain 'L' and (resid 24 through 42 )
92	X-RAY DIFFRACTION	92	chain 'L' and (resid 43 through 65 )
93	X-RAY DIFFRACTION	93	chain 'L' and (resid 66 through 85 )
94	X-RAY DIFFRACTION	94	chain 'L' and (resid 86 through 129 )
95	X-RAY DIFFRACTION	95	chain 'L' and (resid 130 through 141 )