PDB-7t84: Structure of angiotensin II type I receptor (AT1R) nanobody antag...

ID or keywords:

Entry

Database: PDB / ID: 7t84

Title

Structure of angiotensin II type I receptor (AT1R) nanobody antagonist AT118i4h32 G26D T57I variant

Components

Nanobody AT118i4h32 G26D T57I

Keywords

IMMUNE SYSTEM / single chain antibody fragment

Function / homology

Immunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta / CITRIC ACID / DI(HYDROXYETHYL)ETHER

Function and homology information

Biological species

synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 1.6 Å

Authors

Nemeth, G.R. / Skiba, M.A. / Kruse, A.C.

Funding support

United States, 3items

Organization	Grant number	Country
National Institutes of Health/National Cancer Institute (NIH/NCI)	1R01CA260415	United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	5T32GM132089-03	United States
National Institutes of Health/Eunice Kennedy Shriver National Institute of Child Health & Human Development (NIH/NICHD)	5R21HD101596	United States

Citation

Journal: Nat Commun / Year: 2022
Title: An in silico method to assess antibody fragment polyreactivity.
Authors: Harvey, E.P. / Shin, J.E. / Skiba, M.A. / Nemeth, G.R. / Hurley, J.D. / Wellner, A. / Shaw, A.Y. / Miranda, V.G. / Min, J.K. / Liu, C.C. / Marks, D.S. / Kruse, A.C.

History

Deposition	Dec 15, 2021	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 7, 2022	Provider: repository / Type: Initial release
Revision 1.1	Dec 21, 2022	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2	Oct 25, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.3	Oct 16, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7t84.cif.gz	419.1 KB	Display	PDBx/mmCIF format
PDB format	pdb7t84.ent.gz	344.7 KB	Display	PDB format
PDBx/mmJSON format	7t84.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	7t84_validation.pdf.gz	522.4 KB	Display	wwPDB validaton report
Full document	7t84_full_validation.pdf.gz	533.4 KB	Display
Data in XML	7t84_validation.xml.gz	46.7 KB	Display
Data in CIF	7t84_validation.cif.gz	66.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/t8/7t84 ftp://data.pdbj.org/pub/pdb/validation_reports/t8/7t84	HTTPS FTP

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Related structure data

Related structure data	7t83SC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1)

Deposited unit

A: Nanobody AT118i4h32 G26D T57I

B: Nanobody AT118i4h32 G26D T57I

C: Nanobody AT118i4h32 G26D T57I

D: Nanobody AT118i4h32 G26D T57I

E: Nanobody AT118i4h32 G26D T57I

F: Nanobody AT118i4h32 G26D T57I

G: Nanobody AT118i4h32 G26D T57I

H: Nanobody AT118i4h32 G26D T57I

hetero molecules

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

1

A: Nanobody AT118i4h32 G26D T57I

hetero molecules

defined by author
Evidence: gel filtration
14.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Nanobody AT118i4h32 G26D T57I

hetero molecules

defined by author
14.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Nanobody AT118i4h32 G26D T57I

hetero molecules

defined by author
14.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: Nanobody AT118i4h32 G26D T57I

hetero molecules

defined by author
14.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: Nanobody AT118i4h32 G26D T57I

hetero molecules

defined by author
14.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: Nanobody AT118i4h32 G26D T57I

hetero molecules

defined by author
14.4 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

7

G: Nanobody AT118i4h32 G26D T57I

defined by author
14.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

8

H: Nanobody AT118i4h32 G26D T57I

hetero molecules

defined by author
14.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	78.664, 89.190, 83.105
Angle α, β, γ (deg.)	90.000, 110.050, 90.000
Int Tables number	4
Space group name H-M	P12₁1
Symmetry operation	#1: x,y,z #2: -x,y+1/2,-z

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Antibody , 1 types, 8 molecules ABCDEFGH

#1: Antibody	Nanobody AT118i4h32 G26D T57I Mass: 14295.950 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) synthetic construct (others) / Plasmid: pET26b / Production host: Escherichia coli BL21(DE3) (bacteria)

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Non-polymers , 5 types, 839 molecules

#2: Chemical	ChemComp-CIT / CITRIC ACID Mass: 192.124 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₆H₈O₇
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#5: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 8 / Source method: isolated from a natural source / Formula: C₄H₁₀O₃
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 821 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	N
Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.54 Å³/Da / Density % sol: 51.57 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion / pH: 7.4 / Details: 130% PEG 3350, 280 mM lithium citrate tribasic

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 23-ID-B / Wavelength: 1.033 Å

Detector

Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Oct 12, 2021

Radiation

Monochromator: Double Crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 1.033 Å / Relative weight: 1

Reflection

Resolution: 1.6→46.32 Å / Num. obs: 140577 / % possible obs: 98.4 % / Redundancy: 6.806 % / B_iso Wilson estimate: 23.51 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.089 / R_rim(I) all: 0.097 / Χ²: 0.8 / Net I/σ(I): 13.3 / Num. measured all: 956709

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. measured obs	Num. possible	Num. unique obs	CC_1/2	R_rim(I) all	% possible all
1.6-1.69	7.001	1.591	1.55	156039	23033	22287	0.597	1.717	96.8
1.69-1.81	6.705	0.979	2.65	141472	21555	21099	0.784	1.061	97.9
1.81-1.96	6.806	0.553	5.27	134530	20132	19766	0.941	0.599	98.2
1.96-2.14	6.954	0.277	9.29	127368	18584	18317	0.981	0.3	98.6
2.14-2.39	6.599	0.157	13.82	109715	16806	16625	0.991	0.171	98.9
2.39-2.76	7.133	0.096	20.62	105057	14831	14728	0.996	0.103	99.3
2.76-3.38	6.627	0.06	28.96	82989	12581	12522	0.998	0.066	99.5
3.38-4.77	6.652	0.043	39.41	64871	9796	9752	0.998	0.047	99.6
4.77-46.32	6.325	0.041	41.05	34668	5522	5481	0.998	0.045	99.3

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Phasing

Phasing

Method:

molecular replacement

Phasing MR

	Highest resolution	Lowest resolution
Rotation	1.65 Å	46.32 Å
Translation	1.65 Å	46.32 Å

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Processing

Software

Name	Version	Classification
PHENIX	1.19.2	refinement
XDS		data reduction
XSCALE		data scaling
PHASER	2.8.3	phasing
PDB_EXTRACT	3.27	data extraction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 7T83

7t83

Resolution: 1.6→46.32 Å / SU ML: 0.21 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 21.6 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.1898	1994	1.42 %
R_work	0.1647	138543	-
obs	0.1651	140537	98.5 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso max: 104.66 Å² / B_iso mean: 32.6685 Å² / B_iso min: 12.99 Å²

Refinement step

Cycle: final / Resolution: 1.6→46.32 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7353	0	139	821	8313
B_iso mean	-	-	41.93	40.05	-
Num. residues	-	-	-	-	950

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / Total num. of bins used: 14

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
1.6-1.64	0.3544	143	0.3324	9553	9696	96
1.64-1.68	0.3059	129	0.2847	9803	9932	98
1.68-1.73	0.2921	144	0.2495	9738	9882	98
1.73-1.79	0.2617	144	0.2256	9833	9977	98
1.79-1.85	0.2572	148	0.2171	9807	9955	98
1.85-1.92	0.2193	131	0.2065	9878	10009	98
1.92-2.01	0.2366	142	0.1743	9874	10016	98
2.01-2.12	0.1958	139	0.1691	9894	10033	99
2.12-2.25	0.22	145	0.1676	9932	10077	99
2.25-2.42	0.2189	144	0.1691	9949	10093	99
2.42-2.67	0.2091	147	0.1652	9978	10125	99
2.67-3.05	0.2101	141	0.164	10025	10166	100
3.05-3.85	0.1418	146	0.1423	10088	10234	100
3.85-46.32	0.1445	151	0.1332	10191	10342	100

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	0.922	0.3457	0.0949	2.418	-3.1701	7.4638	-0.0239	0.0698	-0.0805	-0.1378	-0.1412	-0.1998	0.0256	0.4451	0.1952	0.2081	0.06	0.008	0.2112	-0.0079	0.1929	5.2283	11.5746	-10.8894
2	5.5838	3.8387	-5.064	5.7425	-4.7682	4.8168	-0.049	-0.3314	-0.1575	0.2599	-0.4184	-0.2571	0.0044	0.5471	0.4803	0.1583	0.0183	-0.0048	0.1202	-0.0182	0.16	1.27	12.7366	2.8658
3	6.0633	-3.0116	0.4004	2.0463	4.9573	3.1489	0.0693	1.4312	1.1387	-0.9107	0.1705	-0.4393	-1.1805	0.4977	-0.272	0.3531	-0.0293	0.0703	0.2987	0.0554	0.3202	0.692	21.2458	-18.8661
4	1.6367	0.153	0.8524	4.6567	-4.8342	5.7385	0.0925	0.172	-0.0421	-0.1122	-0.1547	-0.0193	0.0265	0.1475	0.0669	0.1948	0.0483	0.0164	0.1786	-0.021	0.1383	-5.9604	11.5972	-9.5872
5	2.9144	-0.9233	1.1622	6.294	-0.1001	2.661	0.1584	-0.081	-0.5042	-0.2728	-0.1508	0.0328	0.4924	-0.0446	-0.0144	0.1971	0.0097	0.0061	0.1249	-0.0075	0.1683	-8.8296	5.4158	-5.4128
6	2.1276	0.8413	-1.217	5.6713	-4.4848	3.6504	-0.0776	-0.0142	0.0256	-0.0434	0.1598	0.3047	-0.0666	-0.5844	-0.1295	0.1867	0.0245	-0.0081	0.2066	-0.023	0.1791	-12.42	17.1318	-3.755
7	7.0352	2.6079	-4.8085	6.1996	-3.7048	5.9517	0.0751	0.1274	0.2343	0.0444	0.0149	-0.1825	-0.3657	0.0512	-0.0862	0.1714	-0.0178	-0.018	0.1259	-0.0277	0.1096	-0.5134	20.4603	-4.2672
8	0.984	-0.1826	1.6367	2.5389	-0.1697	9.0396	0.0847	-0.1217	-0.0598	0.036	-0	0.1599	0.1257	-0.0972	-0.1228	0.1327	-0.009	0.0143	0.1054	0.0014	0.1715	-4.9693	7.7034	-0.86
9	2.7327	-0.8419	1.7927	2.3531	-1.2696	4.6072	0.0617	0.2787	-0.074	-0.093	-0.1088	-0.0579	0.1152	0.2263	0.0736	0.1746	0.0073	0.0185	0.1448	-0.0171	0.1814	-3.1609	8.5568	-11.9803
10	9.4569	-3.2214	3.5792	3.539	-0.559	3.2005	-0.1979	-0.1299	-0.1983	0.4603	0.1031	-0.1919	-0.0763	0.2213	0.1077	0.2776	0.0236	-0.0052	0.1821	0.0372	0.1893	13.0124	-0.3389	-14.2002
11	4.1576	-5.0447	-2.8104	8.2523	-0.3403	8.8784	-0.0406	1.019	-1.0084	-0.3903	0.0746	0.4687	0.3188	-0.6561	-0.0272	0.2101	-0.0343	0.0248	0.2528	-0.0898	0.3734	0.0615	-0.914	-25.5291
12	5.7925	3.2968	5.6221	4.0821	2.1947	8.2636	-0.0841	-0.153	0.0606	-0.0046	0.1076	-0.2111	-0.222	-0.024	-0.0338	0.1647	0.0455	0.0175	0.1544	-0.0177	0.1894	13.8393	4.9935	-23.4331
13	3.7869	2.3722	3.3672	3.6159	4.557	7.029	-0.4055	-0.1626	0.4246	-0.4375	0.2063	-0.1547	-0.9594	0.2678	0.1411	0.329	-0.0045	-0.0093	0.1381	-0.0096	0.2517	19.006	7.6663	-23.0866
14	5.4738	0.6024	4.4188	5.4496	1.479	8.8895	-0.0884	0.9076	0.2987	-0.5968	0.1283	-0.736	-0.1677	1.1408	-0.0669	0.2552	-0.0141	0.0971	0.2213	0.0022	0.2899	21.6744	-0.8839	-28.8542
15	2.1496	0.0641	0.1487	5.8694	1.4821	3.5704	-0.1902	-0.2064	-0.8111	0.2635	0.1057	0.1428	0.2542	-0.0022	0.0993	0.211	0.0318	0.0658	0.1398	0.0301	0.2775	13.0554	-6.3156	-21.1129
16	5.887	-3.8137	2.5836	4.9144	-2.018	5.114	-0.1163	-0.0082	-0.1751	0.2509	0.2225	-0.6473	-0.0408	0.5891	-0.0797	0.178	-0.0018	-0.0205	0.2047	-0.0607	0.2951	21.5991	4.2663	-17.9437
17	8.6525	-0.91	3.501	3.967	-0.4457	3.5371	0.1331	-0.0522	-0.0106	0.0545	0.0451	-0.1219	0.0646	-0.0125	-0.2426	0.2049	0.0127	0.0427	0.1414	-0.0086	0.1742	12.3583	7.6056	-19.8411
18	9.7162	-5.7038	7.6367	4.8482	-4.689	6.4348	0.1241	0.495	-0.0869	-0.104	-0.2124	-0.1498	-0.0761	0.3639	0.1196	0.1767	-0.0207	0.0017	0.2251	0.0175	0.1984	18.6388	20.6113	7.3291
19	9.6903	-5.9673	0.6781	7.5104	-0.0185	2.5492	0.0901	0.4101	0.2983	-0.2214	-0.1687	-0.0669	-0.1662	0.1107	0.0945	0.15	-0.0257	-0.0189	0.1235	-0.0022	0.126	5.4788	22.2588	5.566
20	3.0268	2.5172	-3.8221	3.1531	-1.4634	7.6479	-0.2268	-0.9357	-1.6774	0.2259	-0.1987	-0.8068	1.1896	1.0715	0.1725	0.306	0.0499	0.0019	0.2788	0.0812	0.48	21.7802	11.1201	16.4764
21	4.4507	-1.167	1.5317	3.5525	-1.3303	3.5975	-0.0079	-0.3125	0.1095	0.2316	-0.0809	-0.0243	-0.2558	-0.0881	0.0744	0.149	0.0042	-0.0119	0.1715	-0.026	0.1068	8.606	24.7294	18.488
22	9.0143	-7.0964	-3.3504	9.4307	2.9123	4.9557	-0.0152	-0.0915	-0.6617	-0.0997	0.0557	0.0664	0.273	0.0657	-0.0508	0.1818	-0.0184	-0.0148	0.1611	-0.0017	0.2976	8.5657	12.7489	12.2455
23	4.8547	-0.9841	2.2465	3.0827	-1.4532	2.0862	-0.0898	-0.0943	0.0626	0.0267	0.0273	0.0913	-0.129	-0.0845	0.0545	0.155	0.0095	0.0169	0.1486	-0.0243	0.1252	7.455	24.2534	11.0937
24	6.6133	-1.5833	2.069	5.304	-3.5702	2.7375	-0.0402	-0.3903	-0.2153	0.2702	-0.0475	-0.1789	0.2427	0.6361	0.1124	0.1975	0.0372	-0.0128	0.2747	-0.0053	0.1934	22.8989	22.1856	20.1592
25	9.754	-4.1899	3.4783	2.2267	-2.1505	6.1327	-0.0385	0.6327	0.4946	-0.425	-0.054	0.4991	-0.34	-0.1882	0.0261	0.2732	0.0097	-0.0813	0.1947	0.0331	0.2963	3.9239	32.8566	2.3088
26	5.1468	0.2898	1.3906	4.561	-2.7618	2.0552	0.2458	-0.3388	-0.0315	0.1002	-0.0951	0.2534	-0.0551	-0.2303	-0.1464	0.1744	-0.0146	-0.0094	0.179	0.0201	0.2303	25.0441	28.2339	11.5689
27	8.7119	4.1046	-0.5052	5.2111	1.3563	0.8273	-0.2673	0.4594	0.9104	-0.209	0.1512	0.2523	-0.7144	0.0067	0.1599	0.4863	0.0775	-0.0806	0.4435	0.0914	0.2632	28.5475	28.682	-15.2159
28	5.0948	-1.6779	-3.7217	4.2154	1.5746	2.7816	0.0437	0.2849	0.3503	-0.5071	-0.0089	0.0301	0.0191	-0.0911	-0.0325	0.3022	-0.0015	-0.0055	0.1967	0.0415	0.2396	29.4651	31.6846	-0.2097
29	3.3205	2.3462	-2.7583	3.9831	-4.0415	4.1896	-0.0444	-1.163	0.7561	0.7371	0.136	-0.64	-0.7853	0.4363	-0.0503	0.3135	0.017	-0.0137	0.3157	-0.0987	0.3029	33.1575	31.5777	16.1534
30	5.366	-0.2142	1.8804	4.3728	1.709	3.6841	-0.0983	0.1939	0.0117	-0.408	0.1041	0.04	-0.0395	-0.0081	0.0029	0.1793	-0.0225	0.0227	0.1721	0.0125	0.1278	34.5544	23.2276	3.4575
31	7.9829	5.7666	5.4694	7.2456	3.6879	6.1939	0.2919	0.1514	-0.6625	-0.4272	-0.028	0.0651	0.3881	-0.1951	-0.2151	0.2598	0.0143	-0.0231	0.1808	-0.0087	0.2414	34.9587	17.379	-1.925
32	4.2291	0.0897	2.2871	2.9409	1.466	4.233	0.081	0.5513	0	-0.2803	-0.0194	-0.3539	0.2133	0.3352	-0.0715	0.2331	0.0054	0.063	0.2493	0.0199	0.2335	43.8384	25.1659	-1.783
33	6.344	-1.255	-2.6439	7.0115	5.0056	9.2594	0.1112	0.0502	0.7022	-0.2152	0.0763	0.0678	-0.8121	0.08	-0.1714	0.2406	-0.006	0.029	0.1309	0.0519	0.2485	34.7071	34.3412	1.6667
34	3.8947	0.2439	1.383	3.6295	-1.8354	4.1446	0.0165	0.5774	-0.0467	-0.6334	0.085	-0.1337	0.0858	0.0071	-0.1164	0.2748	-0.0196	0.0223	0.21	-0.031	0.1868	32.9512	22.5879	-5.5769
35	4.914	-0.5991	2.1805	3.0704	-0.7592	3.6184	-0.0712	-0.1527	-0.1042	-0.158	0.0743	0.0539	-0.068	-0.2293	-0.0201	0.1459	-0.0027	0.0242	0.0904	-0.0085	0.1716	30.6769	21.1603	5.3752
36	7.4481	3.3913	4.1079	5.5643	3.872	6.6574	0.089	-0.2394	0.1942	0.0484	-0.0196	-0.4109	-0.0173	0.0667	-0.0621	0.1285	0.0237	0.0022	0.1638	-0.001	0.239	-18.1387	14.8942	16.998
37	3.5248	-0.8941	0.7626	6.2331	-4.7843	3.7008	-0.2613	0.638	-2.0093	-0.6682	0.1219	0.9983	1.313	-1.1393	0.1976	0.3725	-0.0859	-0.0131	0.3794	-0.1481	0.6109	-31.4513	3.3207	7.1511
38	4.5868	-0.0593	2.8555	2.7231	3.3725	6.953	0.1009	-0.0784	-0.2226	0.1735	-0.1425	-0.0142	0.1718	-0.2918	0.0255	0.1554	-0.0392	0.0032	0.1563	0.0294	0.2196	-28.6547	16.9871	13.5712
39	5.1924	2.8242	5.5994	3.528	3.8996	6.411	-0.7393	-1.1042	0.5368	0.5998	0.7326	-0.5018	-0.5256	0.1827	0.1155	0.2948	0.0449	-0.0545	0.4241	-0.1258	0.3133	-29.2506	25.8237	24.668
40	5.4476	0.0947	0.4058	5.1016	1.8386	7.5557	-0.0008	0.2467	0.4439	-0.258	-0.1237	0.1644	-0.5538	-0.1611	0.137	0.1419	0.0125	0.0103	0.1339	0.0275	0.2033	-27.1554	22.8219	7.2189
41	3.5007	1.43	1.004	4.879	3.4703	6.044	-0.0172	0.0812	0.0654	-0.1313	0.1279	-0.2486	-0.2443	0.2452	-0.1518	0.116	-0.0024	0.0292	0.1463	0.0212	0.2187	-19.2335	17.9473	10.4334
42	8.4294	-0.1381	5.1246	1.9302	0.6027	6.3234	0.3946	-0.0803	-0.7968	-0.0483	0.0175	0.0941	0.4024	-0.2187	-0.4161	0.1613	-0.0145	0.0064	0.1555	0.0214	0.2179	-33.4655	13.3481	15.2251
43	7.499	2.571	7.1465	0.9592	2.4522	8.069	-0.3216	0.0153	0.5888	0.5177	0.1504	-0.7311	-0.4391	0.6213	0.0401	0.2412	-0.0228	-0.0667	0.3121	-0.0981	0.4731	-13.7224	25.0167	24.5242
44	4.7173	0.8288	1.1123	6.3376	-0.3958	4.8077	0.1554	0.0058	0.3606	-0.0225	-0.4375	0.3704	-0.4181	-0.7489	0.2917	0.2351	0.0848	-0.0028	0.5167	-0.0032	0.2381	-31.2219	22.9072	-24.1521
45	7.5744	-0.9734	-0.1299	9.5278	0.3335	7.1009	0.289	-0.3618	-0.874	-0.2396	-0.2638	0.2062	0.6075	-0.3918	-0.101	0.2496	-0.0605	-0.023	0.4545	0.0442	0.2522	-28.7123	9.399	-17.7942
46	5.5399	0.5635	0.586	5.5243	0.8748	2.5263	-0.0337	-0.1051	0.0066	0.0142	0.0113	-0.0636	0.0001	0.0551	0.0119	0.1475	0.0575	-0.0108	0.2851	0.0085	0.1516	-19.9494	19.2496	-16.9751
47	8.8148	5.6798	-1.5347	4.4029	-0.8573	4.256	0.0447	-0.6909	-0.4892	0.3549	-0.2524	-0.4036	-0.0722	-0.3076	0.2392	0.2601	0.0652	0.0041	0.4432	0.0143	0.2518	-27.5643	20.8281	-11.995
48	2.2166	-1.2549	0.5233	4.8218	-1.7649	3.1218	0.1134	-0.1576	0.1592	0.0821	-0.0582	0.1489	-0.2773	-0.2424	-0.0628	0.2222	0.0182	-0.0068	0.3466	-0.0126	0.1811	-25.0481	21.5036	-19.1519
49	8.312	-6.3354	7.6597	5.3229	-6.442	8.5906	0.3201	0.0547	-0.6693	-0.3186	0.0956	0.3462	0.6717	-0.5272	-0.4398	0.2943	-0.006	-0.0607	0.296	0.0037	0.2598	-17.0138	8.3043	-21.9769
50	8.244	5.0269	-0.6371	5.7771	0.6288	7.6889	-0.0853	0.3665	0.9855	-0.7385	-0.2115	0.3028	-1.4519	-0.1462	0.3587	0.5221	0.1202	-0.0952	0.4028	0.0455	0.2523	-28.7256	31.0692	-27.1442
51	7.4822	0.071	1.3165	4.0892	-0.6149	8.1507	-0.0088	0.1895	-0.2016	-0.3592	-0.0415	0.1169	0.3325	0.0095	0.0411	0.1561	0.0079	-0.0231	0.2223	0.0637	0.1644	-15.7469	7.8402	23.7258
52	4.8826	3.2028	1.9346	6.4974	4.4129	4.9133	-0.0576	0.1031	-0.1133	-0.3732	-0.0455	0.4828	0.1627	0.2169	0.0205	0.2725	0.0407	-0.0075	0.2692	0.0468	0.2158	-10.5212	9.7167	26.327
53	3.1838	3.8943	-2.77	6.6161	-1.8651	3.8363	0.8747	-2.627	2.3621	1.0259	-0.3766	0.7011	-1.7178	0.9136	-0.2952	0.4867	-0.1069	0.0511	0.6707	-0.1878	0.4613	-8.4091	20.9458	39.5324
54	6.1083	4.8217	2.6405	7.9156	2.5605	7.5342	-0.1139	-0.1657	0.2589	-0.1943	0.1565	0.4903	0.0776	-0.2684	-0.0437	0.2158	0.022	-0.0301	0.2523	0.0439	0.1915	-15.9594	8.2071	36.017
55	6.8265	-1.7636	2.2725	2.1497	-0.7344	7.2755	0.1629	-0.4184	-1.1964	-0.2803	0.1443	0.379	0.9903	-0.9783	-0.2011	0.3092	-0.0919	-0.0385	0.384	0.1081	0.3105	-21.0488	2.4226	35.3606
56	4.2105	0.2465	1.7696	7.0177	-0.6649	5.0762	0.1736	-0.242	-0.5041	0.0231	-0.1006	-0.0649	0.4492	0.2346	-0.0755	0.1694	0.0402	-0.0027	0.2667	0.0664	0.1951	-7.6989	5.27	34.294
57	4.5261	-0.4606	-0.5736	4.3808	3.707	8.7408	0.1237	-0.0652	-0.6773	-0.0604	0.1824	-0.2611	0.5537	0.0144	-0.2488	0.2495	-0.0186	-0.0414	0.2217	0.0724	0.2901	-17.5882	2.9726	31.0897
58	8.7258	-0.4492	6.5248	3.8792	-1.3328	5.1945	-0.4129	-0.3959	0.5658	0.4115	-0.1009	0.1175	-1.3159	-0.2559	0.5125	0.2723	0.0019	0.0226	0.2318	0.0112	0.2105	-18.6512	15.8781	42.2049
59	8.0316	2.8985	2.4876	3.7981	5.5129	8.5018	-0.096	0.2765	-0.8319	-0.896	0.5121	0.9786	0.7222	0.4643	-0.2718	0.4996	-0.0325	-0.1285	0.3018	-0.0083	0.437	-21.277	0.7871	21.0322
60	2.7258	1.1523	1.1337	8.2643	-4.6526	7.0264	0.0701	-0.238	-0.0261	-0.1566	-0.2862	-0.147	-0.0231	0.0214	0.2549	0.2351	0.0942	0.019	0.4123	-0.0005	0.1833	16.3037	20.8913	46.8096
61	5.451	5.7363	-4.2098	6.1843	-5.0304	5.135	-0.0182	-0.2851	-0.2852	0.4923	-0.0175	-0.1211	0.1657	-0.6433	-0.0375	0.3571	-0.0228	-0.0048	0.583	0.0211	0.3018	9.1087	16.928	46.9237
62	3.6631	-1.9157	1.1223	4.4759	3.4145	5.0439	-0.3616	-0.0399	2.1703	-1.1818	0.1468	-0.8085	-2.0508	0.2215	0.1451	0.7356	0.1009	-0.1288	0.4141	-0.008	0.7498	14.5609	36.5742	36.0097
63	1.0378	-0.7485	0.3868	9.3722	-3.1367	3.2333	-0.066	-0.1162	0.1231	0.3847	0.2017	-0.3666	-0.0564	-0.0712	-0.1716	0.217	0.0354	-0.018	0.3494	0.0124	0.1643	14.8534	21.2055	35.6497
64	5.4579	-3.3768	1.3473	9.5945	-0.9417	9.0434	0.361	0.4291	-0.502	-0.0501	-0.3698	-0.161	0.9649	0.3929	0.0072	0.2443	0.0493	-0.0217	0.3227	0.0172	0.2008	16.5229	13.6354	34.5512
65	6.1329	2.723	1.4168	2.3717	-1.1447	3.5269	-0.0218	0.1498	-0.2732	-0.5868	0.2523	0.3844	0.0903	-0.4693	-0.2543	0.2358	0.0539	-0.0051	0.4036	-0.0261	0.206	5.5631	17.4689	31.8093
66	4.5995	2.6026	1.4839	5.1707	-0.792	3.2741	-0.0856	-0.639	0.3127	0.412	-0.0244	0.3743	-0.5003	-0.5962	0.1096	0.2838	0.1133	0.0094	0.489	-0.0427	0.2239	6.5196	25.8872	41.4169
67	2.5002	0.6089	-0.1277	6.0752	-4.3921	5.1803	0.1418	-0.1566	-0.2246	-0.2191	-0.0856	0.3603	0.267	-0.1662	-0.0577	0.1761	0.0321	-0.0347	0.2814	-0.0192	0.2003	13.7594	16.0198	38.0258
68	7.2144	-3.287	4.8551	4.6254	-4.5395	5.5758	-0.2643	0.1301	0.4859	0.126	0.0318	-0.2031	-0.7682	0.1802	0.2866	0.3094	-0.0134	-0.0475	0.263	-0.0094	0.2421	21.3607	27.6244	31.3191
69	7.7611	6.3121	1.7121	9.3498	3.6124	9.2589	0.3727	-0.7169	-1.1949	0.2691	-0.3875	-0.3818	0.6888	-0.0372	0.12	0.2597	0.0598	-0.0582	0.3881	0.1073	0.395	15.3323	9.726	47.6748

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid -1 through 12 )	A	-1 - 12
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 13 through 24 )	A	13 - 24
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 25 through 31 )	A	25 - 31
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 32 through 39 )	A	32 - 39
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 40 through 51 )	A	40 - 51
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 52 through 66 )	A	52 - 66
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 67 through 82 )	A	67 - 82
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 83 through 98 )	A	83 - 98
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 99 through 118 )	A	99 - 118
10	X-RAY DIFFRACTION	10	chain 'B' and (resid -1 through 24 )	B	-1 - 24
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 25 through 31 )	B	25 - 31
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 32 through 39 )	B	32 - 39
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 40 through 52 )	B	40 - 52
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 53 through 66 )	B	53 - 66
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 67 through 82 )	B	67 - 82
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 83 through 98 )	B	83 - 98
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 99 through 119 )	B	99 - 119
18	X-RAY DIFFRACTION	18	chain 'C' and (resid -1 through 12 )	C	-1 - 12
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 13 through 24 )	C	13 - 24
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 25 through 31 )	C	25 - 31
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 32 through 66 )	C	32 - 66
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 67 through 75 )	C	67 - 75
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 76 through 98 )	C	76 - 98
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 99 through 111 )	C	99 - 111
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 112 through 119 )	C	112 - 119
26	X-RAY DIFFRACTION	26	chain 'D' and (resid -1 through 8 )	D	-1 - 8
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 9 through 17 )	D	9 - 17
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 18 through 24 )	D	18 - 24
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 25 through 31 )	D	25 - 31
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 32 through 39 )	D	32 - 39
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 40 through 51 )	D	40 - 51
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 52 through 66 )	D	52 - 66
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 67 through 82 )	D	67 - 82
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 83 through 98 )	D	83 - 98
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 99 through 118 )	D	99 - 118
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 2 through 24 )	E	2 - 24
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 25 through 31 )	E	25 - 31
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 32 through 39 )	E	32 - 39
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 40 through 45 )	E	40 - 45
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 46 through 66 )	E	46 - 66
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 67 through 90 )	E	67 - 90
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 91 through 111 )	E	91 - 111
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 112 through 119 )	E	112 - 119
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 2 through 17 )	F	2 - 17
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 18 through 31 )	F	18 - 31
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 32 through 60 )	F	32 - 60
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 61 through 75 )	F	61 - 75
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 76 through 99 )	F	76 - 99
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 100 through 111 )	F	100 - 111
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 112 through 118 )	F	112 - 118
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 2 through 17 )	G	2 - 17
52	X-RAY DIFFRACTION	52	chain 'G' and (resid 18 through 24 )	G	18 - 24
53	X-RAY DIFFRACTION	53	chain 'G' and (resid 25 through 31 )	G	25 - 31
54	X-RAY DIFFRACTION	54	chain 'G' and (resid 32 through 39 )	G	32 - 39
55	X-RAY DIFFRACTION	55	chain 'G' and (resid 40 through 51 )	G	40 - 51
56	X-RAY DIFFRACTION	56	chain 'G' and (resid 52 through 82 )	G	52 - 82
57	X-RAY DIFFRACTION	57	chain 'G' and (resid 83 through 99 )	G	83 - 99
58	X-RAY DIFFRACTION	58	chain 'G' and (resid 100 through 111 )	G	100 - 111
59	X-RAY DIFFRACTION	59	chain 'G' and (resid 112 through 118 )	G	112 - 118
60	X-RAY DIFFRACTION	60	chain 'H' and (resid 3 through 12 )	H	3 - 12
61	X-RAY DIFFRACTION	61	chain 'H' and (resid 13 through 24 )	H	13 - 24
62	X-RAY DIFFRACTION	62	chain 'H' and (resid 25 through 31 )	H	25 - 31
63	X-RAY DIFFRACTION	63	chain 'H' and (resid 32 through 39 )	H	32 - 39
64	X-RAY DIFFRACTION	64	chain 'H' and (resid 40 through 51 )	H	40 - 51
65	X-RAY DIFFRACTION	65	chain 'H' and (resid 52 through 66 )	H	52 - 66
66	X-RAY DIFFRACTION	66	chain 'H' and (resid 67 through 82 )	H	67 - 82
67	X-RAY DIFFRACTION	67	chain 'H' and (resid 83 through 99 )	H	83 - 99
68	X-RAY DIFFRACTION	68	chain 'H' and (resid 100 through 111 )	H	100 - 111
69	X-RAY DIFFRACTION	69	chain 'H' and (resid 112 through 118 )	H	112 - 118

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