PDB-6d0u: Crystal structure of C05 V110P/A117E mutant bound to H3 influenza...

ID or keywords:

Entry

Database: PDB / ID: 6d0u

Title

Crystal structure of C05 V110P/A117E mutant bound to H3 influenza hemagglutinin, HA1 subunit

Components

Antibody C05 V110P/A117E mutant, heavy chain
Antibody C05, light chain
Hemagglutinin

Keywords

ANTIVIRAL PROTEIN / Computational design / Antibody / Influenza / Hemagglutinin

Function / homology

Function and homology information

viral budding from plasma membrane / clathrin-dependent endocytosis of virus by host cell / host cell surface receptor binding / fusion of virus membrane with host plasma membrane / fusion of virus membrane with host endosome membrane / viral envelope / virion attachment to host cell / host cell plasma membrane / virion membrane / membrane
Similarity search - Function

Biological species

Influenza A virus

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.25 Å

Authors

Wu, N.C. / Wilson, I.A.

Funding support

United States, 1items

Citation

Journal: Proc. Natl. Acad. Sci. U.S.A. / Year: 2019
Title: Multistate design of influenza antibodies improves affinity and breadth against seasonal viruses.
Authors: Sevy, A.M. / Wu, N.C. / Gilchuk, I.M. / Parrish, E.H. / Burger, S. / Yousif, D. / Nagel, M.B.M. / Schey, K.L. / Wilson, I.A. / Crowe Jr., J.E. / Meiler, J.

History

Deposition	Apr 11, 2018	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 16, 2019	Provider: repository / Type: Initial release
Revision 1.1	Jan 30, 2019	Group: Data collection / Database references / Category: citation / citation_author Item: _citation.journal_abbrev / _citation.pdbx_database_id_PubMed ..._citation.journal_abbrev / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.name
Revision 1.2	Feb 6, 2019	Group: Data collection / Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.3	Dec 18, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4	Jul 29, 2020	Group: Data collection / Derived calculations / Structure summary Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / struct_conn / struct_site / struct_site_gen Item: _chem_comp.name / _chem_comp.type ..._chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _struct_conn.pdbx_role Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.5	Oct 4, 2023	Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.6	Oct 9, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/d0/6d0u ftp://data.pdbj.org/pub/pdb/validation_reports/d0/6d0u	HTTPS FTP

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Related structure data

Related structure data	4fp8S S: Starting model for refinement
Similar structure data	4fp8-2 4fp8-4 4fp8-1 4fp8-3 5umn-1 1w72-1 3gjf-1 6bj2-d 3hae-2 1w72-2 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

4fp8S

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	#21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1) #76 - Apr 2006 Hemagglutinin similarity (6) #170 - Feb 2014 Broadly Neutralizing Antibodies similarity (6) #259 - Jul 2021 Designed Proteins and Citizen Science similarity (5) #62 - Feb 2005 Major Histocompatibility Complex similarity (5) #63 - Mar 2005 T-Cell Receptor similarity (5) #200 - Aug 2016 Quasisymmetry in Icosahedral Viruses similarity (1)

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)
#76 - Apr 2006
Hemagglutinin
similarity (6)
#170 - Feb 2014
Broadly Neutralizing Antibodies
similarity (6)
#259 - Jul 2021
Designed Proteins and Citizen Science
similarity (5)
#62 - Feb 2005
Major Histocompatibility Complex
similarity (5)
#63 - Mar 2005
T-Cell Receptor
similarity (5)
#200 - Aug 2016
Quasisymmetry in Icosahedral Viruses
similarity (1)

Deposited unit

A: Hemagglutinin

E: Antibody C05 V110P/A117E mutant, heavy chain

F: Antibody C05, light chain

B: Hemagglutinin

C: Antibody C05 V110P/A117E mutant, heavy chain

D: Antibody C05, light chain

J: Hemagglutinin

K: Antibody C05 V110P/A117E mutant, heavy chain

L: Antibody C05, light chain

H: Antibody C05 V110P/A117E mutant, heavy chain

I: Antibody C05, light chain

G: Hemagglutinin

hetero molecules

321 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Hemagglutinin

E: Antibody C05 V110P/A117E mutant, heavy chain

F: Antibody C05, light chain

defined by author
Evidence: gel filtration
80.1 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Hemagglutinin

C: Antibody C05 V110P/A117E mutant, heavy chain

D: Antibody C05, light chain

defined by author
80.1 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

J: Hemagglutinin

K: Antibody C05 V110P/A117E mutant, heavy chain

L: Antibody C05, light chain

hetero molecules

defined by author
80.4 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

H: Antibody C05 V110P/A117E mutant, heavy chain

I: Antibody C05, light chain

G: Hemagglutinin

hetero molecules

defined by author
80.4 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	91.605, 258.422, 91.876
Angle α, β, γ (deg.)	90.00, 90.54, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein

Hemagglutinin

Mass: 30391.104 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Influenza A virus / Strain: A/Hong Kong/1/1968 H3N2 / Gene: HA / Production host:

Trichoplusia ni (cabbage looper) / References: UniProt: Q91MA7

#2: Antibody

Antibody C05 V110P/A117E mutant, heavy chain

Mass: 26376.312 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Homo sapiens (human) / Production host:

Trichoplusia ni (cabbage looper)

#3: Antibody

Antibody C05, light chain

Mass: 23367.018 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Homo sapiens (human) / Production host:

Trichoplusia ni (cabbage looper)

#4: Sugar

ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE

Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Formula: C₈H₁₅NO₆

Identifier	Type	Program
DGlcpNAcb	CONDENSED IUPAC CARBOHYDRATE SYMBOL	GMML 1.0
N-acetyl-b-D-glucopyranosamine	COMMON NAME	GMML 1.0
b-D-GlcpNAc	IUPAC CARBOHYDRATE SYMBOL	PDB-CARE 1.0
GlcNAc	SNFG CARBOHYDRATE SYMBOL	GMML 1.0

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: 3.39 Å³/Da / Density % sol: 63.74 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 5.5 / Details: 0.1 M sodium citrate pH 5.5 and 20% PEG 3000

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

SSRL

/ Beamline: BL12-2 / Wavelength: 1.0332 Å

Detector

Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Dec 14, 2017

Radiation

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

Radiation wavelength

Wavelength: 1.0332 Å / Relative weight: 1

Reflection twin

Crystal-ID	ID	Operator	Domain-ID	Fraction
1	1	H, K, L	1	0.473
1	1	-L, K, H	2	0.527

Reflection

Resolution: 3.25→50 Å / Num. obs: 64646 / % possible obs: 96 % / Redundancy: 4.3 % / B_iso Wilson estimate: 63 Å² / CC_1/2: 0.99 / R_pim(I) all: 0.09 / R_sym value: 0.16 / Net I/σ(I): 8.9

Reflection shell

Resolution: 3.25→3.35 Å / Redundancy: 3.9 % / Mean I/σ(I) obs: 1.1 / Num. unique obs: 5630 / CC_1/2: 0.5 / R_pim(I) all: 0.43 / R_sym value: 0.78 / % possible all: 93

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0158	refinement
PHASER	2.5.6	phasing
HKL-2000	712	data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB 4FP8

4fp8

Resolution: 3.25→50 Å / Cor.coef. F_o:F_c: 0.889 / Cor.coef. F_o:F_c free: 0.885 / SU B: 37.037 / SU ML: 0.298 / Cross valid method: THROUGHOUT / ESU R Free: 0.114 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.26824	3065	4.8 %	RANDOM
R_work	0.25367	-	-	-
obs	0.25437	61178	94 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

B_iso mean: 116.503 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-37.49 Å²	-0 Å²	-52.46 Å²
2-	-	-2.7 Å²	-0 Å²
3-	-	-	40.19 Å²

Refinement step

Cycle: 1 / Resolution: 3.25→50 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	21924	0	28	0	21952

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.019	22499
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	20102
X-RAY DIFFRACTION	r_angle_refined_deg	1.392	1.949	30599
X-RAY DIFFRACTION	r_angle_other_deg	0.922	3	46924
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.337	5	2864
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.591	24.378	932
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.889	15	3606
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	13.981	15	112
X-RAY DIFFRACTION	r_chiral_restr	0.092	0.2	3414
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.021	25101
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	4487
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	0.12	6.747	11486
X-RAY DIFFRACTION	r_mcbond_other	0.12	6.747	11485
X-RAY DIFFRACTION	r_mcangle_it	0.227	10.119	14340
X-RAY DIFFRACTION	r_mcangle_other	0.227	10.12	14341
X-RAY DIFFRACTION	r_scbond_it	0.056	6.731	11013
X-RAY DIFFRACTION	r_scbond_other	0.056	6.732	11014
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	0.121	10.097	16260
X-RAY DIFFRACTION	r_long_range_B_refined	1.741		90764
X-RAY DIFFRACTION	r_long_range_B_other	1.741		90765
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 3.228→3.311 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.69	186	-
R_work	0.607	3197	-
obs	-	-	67.24 %

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	1.0946	-0.7891	-0.4849	0.9981	1.2504	3.0211	-0.1427	-0.4086	-0.0257	0.2069	0.1392	0.0923	-0.2083	0.1208	0.0036	0.5587	-0.0477	-0.1418	0.3801	0.0449	0.7801	182.3109	-44.7979	-128.6011
2	3.6291	0.3519	-0.4154	2.4848	-0.192	5.2566	0.2692	-0.3656	0.1806	0.3457	-0.1943	0.0288	-0.2432	0.0266	-0.0749	0.4673	0.031	-0.09	0.1315	0.028	0.4868	196.9439	-31.101	-139.0681
3	9.3998	-0.5006	-1.9791	10.9365	9.3061	24.446	0.1781	0.2773	0.1208	-0.5475	-0.2471	-0.0711	-1.3584	-0.412	0.069	0.3028	0.0218	-0.057	0.2242	0.116	0.6588	198.9622	-41.2712	-146.7834
4	2.7603	1.5435	-2.6576	5.5346	2.0709	5.7944	0.267	-0.2267	0.1212	0.2286	0.147	-0.1931	0.1893	0.8342	-0.414	0.504	0.124	-0.0567	0.4934	0.0005	0.6986	205.7808	-41.0599	-145.3016
5	3.3935	0.5921	-0.8174	1.0374	-0.0538	2.2728	0.0901	-0.5769	-0.3147	0.2138	-0.1111	-0.0135	0.3049	-0.0208	0.021	0.5374	0.0251	-0.1774	0.2313	0.1255	0.6079	187.8994	-47.4339	-126.592
6	4.6222	-6.6613	-0.7216	11.7578	-0.7399	1.5938	0.42	0.7533	-0.274	-1.3242	-0.5465	0.1874	0.5532	-0.4966	0.1266	0.8712	0.039	-0.0248	0.963	-0.1548	0.9843	188.0262	-52.1726	-178.1181
7	7.9281	-1.8179	-3.7472	6.3092	2.9715	2.5809	0.2362	-0.0232	0.0953	-0.2162	0.0748	-0.4911	-0.2333	0.1212	-0.311	0.5105	0.0069	-0.0851	0.4829	0.074	0.5757	173.8731	-42.8238	-162.5891
8	3.0706	0.3797	1.9648	0.2229	0.6306	2.1472	0.0794	0.5311	-0.2055	-0.1603	-0.0756	-0.0119	-0.2426	0.0128	-0.0038	0.6638	0.0925	-0.1286	0.4088	0.0359	0.675	171.1465	-48.827	-162.4963
9	3.1732	0.271	0.6754	3.2726	0.1815	4.521	0.0758	0.0829	-0.0683	-0.1542	-0.0453	0.0252	-0.1828	0.02	-0.0305	0.3261	0.0135	-0.0882	0.127	0.0172	0.52	154.5525	-43.8012	-152.959
10	1.3258	0.4635	0.6406	0.6117	0.2375	0.3114	-0.0059	0.632	-0.0463	-0.2999	0.0327	-0.0927	0.0087	0.3052	-0.0268	0.5804	0.06	-0.0839	0.5954	0.0209	0.7393	165.7977	-49.5219	-160.9297
11	0.8642	0.9348	1.3648	1.0726	1.4738	2.2796	-0.0777	0.626	-0.2521	-0.1157	0.4233	-0.2856	0.2883	1.0296	-0.3457	1.3798	0.1872	0.1107	1.521	-0.2334	1.1803	184.8723	-61.335	-179.6172
12	0.644	-1.4739	0.3389	3.3955	-0.7804	0.1809	-0.1571	-0.0737	-0.0045	0.2892	0.202	0.1415	-0.0567	-0.018	-0.0449	0.7506	0.0057	-0.179	0.6567	-0.0249	0.9598	165.5186	-18.383	-119.7741
13	4.3419	9.5625	4.563	35.2371	18.66	10.0254	0.0616	0.7844	-0.1797	-0.1543	-0.3569	0.408	-0.0953	-0.4418	0.2953	0.9158	0.0527	-0.1601	0.9503	-0.0337	0.7121	154.6464	-38.7978	-127.507
14	0.6086	-0.6875	0.1076	1.5479	1.1299	2.5949	-0.0687	-0.3153	-0.0909	0.0893	0.1818	0.025	-0.1874	-0.0159	-0.1131	0.3467	-0.0252	-0.1375	0.4056	0.0605	0.7723	156.4905	-17.4278	-114.6873
15	3.354	0.6517	-1.1905	3.3905	0.3259	3.7393	-0.137	-0.0434	-0.0667	0.0728	-0.2329	0.1291	-0.2014	-0.4778	0.3699	0.2393	0.0303	-0.1573	0.4039	-0.0612	0.6588	140.0407	-18.3482	-131.071
16	1.078	0.0461	0.0654	0.7808	0.6284	1.4186	0.0229	-0.349	-0.0294	0.0944	-0.1263	0.0668	0.0385	-0.248	0.1034	0.2825	0.0243	-0.1464	0.3619	-0.0075	0.8746	141.5006	-12.6004	-117.7891
17	3.8015	3.575	1.8898	3.4604	1.9585	1.9081	0.3363	-0.4524	-0.0391	0.4219	-0.3389	-0.2059	0.0714	0.0376	0.0026	0.4115	0.0723	-0.1248	0.4738	0.0116	0.7964	139.1324	-3.3926	-102.6452
18	1.5319	0.3076	-2.2814	0.081	-0.4956	3.644	0.296	-1.0594	0.2068	-0.0378	-0.1413	0.0279	0.0205	1.7257	-0.1547	1.1396	-0.0045	-0.1394	1.5387	-0.2769	1.3137	151.0595	4.5172	-91.3373
19	1.466	4.811	7.1099	17.0493	23.3923	35.0125	0.3148	-0.2789	-0.1463	1.2463	0.131	0.9219	0.7601	-1.6437	-0.4458	1.35	0.2825	0.178	2.1153	0.3179	2.2152	144.6404	7.187	-86.1454
20	3.7951	1.4721	4.4305	0.7996	2.3212	7.1917	-0.2323	-0.0469	0.5948	-0.0453	0.0609	0.1113	-0.6338	0.4416	0.1714	0.8986	-0.0596	-0.1652	0.844	-0.0321	0.9492	134.2081	-0.1359	-93.3735
21	7.528	-2.984	-0.8119	4.3873	1.0359	0.4547	0.0443	-0.2879	0.0876	-0.003	0.0216	-0.2242	0.2343	-0.1895	-0.0659	0.4434	-0.0855	-0.0533	0.3223	-0.0137	0.5137	185.2696	-25.3344	-174.8478
22	0.9275	-0.4851	0.9903	1.8889	-0.9607	4.015	-0.0635	-0.119	0.0005	0.0426	0.2232	0.1235	-0.2071	-0.3374	-0.1597	0.2963	0.007	-0.1047	0.1468	-0.0225	0.5789	185.3092	-18.7428	-173.02
23	3.8462	0.5845	-0.5851	1.6911	-1.4311	1.6707	-0.1845	0.0657	-0.7906	-0.1168	0.0192	-0.2857	0.2948	0.0509	0.1653	0.4689	-0.1196	-0.1042	0.143	-0.0273	0.6625	191.8591	-14.2268	-200.6517
24	10.4531	3.5516	-2.818	3.5097	-2.0964	3.3958	0.5015	-0.3123	0.3527	0.2796	-0.2389	0.1854	-0.6724	-0.0265	-0.2626	0.4323	0.0063	-0.0676	0.2304	0.006	0.487	201.5781	0.2836	-169.5582
25	7.1882	-0.2248	1.382	5.0207	-0.9595	0.4359	-0.2522	-0.2681	-0.0078	0.5277	0.2081	-0.0078	-0.1484	-0.0843	0.044	0.4134	-0.0326	-0.0464	0.2194	0.0385	0.5993	197.2678	-8.8686	-165.2459
26	4.0495	0.5345	-0.5688	3.1717	-1.8689	4.3898	0.0251	-0.0318	-0.1215	-0.0865	0.0385	-0.2657	0.072	0.4313	-0.0637	0.4183	-0.0021	-0.1209	0.2236	0.0054	0.5547	203.174	-9.9172	-167.3216
27	0.8306	0.1608	1.0012	0.091	0.5211	4.9033	-0.1373	0.1404	0.1109	-0.0283	0.0091	0.1683	-0.0076	0.0605	0.1282	0.4578	-0.0213	-0.1396	0.0966	-0.0187	0.7227	195.052	-3.1623	-196.3022
28	4.3315	0.2148	2.0482	0.7064	1.7174	4.8338	-0.0706	0.1202	-0.0449	-0.0305	0.0013	-0.0411	-0.2838	0.1253	0.0693	0.4998	-0.0815	-0.0713	0.3096	0.0519	0.6612	194.36	6.1479	-200.3909
29	2.0776	-0.1104	1.3374	0.0698	0.0219	2.3648	0.4591	-0.0367	-0.6588	-0.1346	0.0002	-0.0917	0.6722	-0.4259	-0.4593	0.8396	-0.1328	-0.2396	0.351	0.0721	0.9496	192.6371	-0.8557	-201.2333
30	9.4507	2.1087	3.9734	1.048	0.8382	2.4775	-0.1808	0.8878	-0.2636	-0.5493	0.2763	-0.2746	-0.1786	0.3978	-0.0955	0.5819	-0.0472	-0.0165	0.4063	0.0218	0.6156	198.2008	6.1515	-209.4713
31	1.2003	-0.4566	0.1581	1.2706	0.3791	1.0262	-0.0562	-0.051	0.1276	-0.0418	0.0641	-0.3445	-0.0191	0.3893	-0.008	0.4514	-0.0168	-0.1652	0.3317	-0.0233	0.6655	278.9391	-104.6444	-141.3624
32	29.979	3.0667	-9.187	4.421	-0.2958	7.8374	0.0805	1.1166	1.078	-0.5303	0.1024	-0.6109	-0.7722	0.7084	-0.1829	0.517	0.0033	-0.1145	0.348	-0.0356	0.4246	274.677	-108.9533	-157.8156
33	0.9752	-0.5634	0.5648	2.3794	-0.8053	0.8031	-0.2266	0.1739	0.1818	-0.2138	0.217	-0.2535	-0.0145	0.4488	0.0096	0.6622	-0.0648	-0.1849	0.584	-0.0464	0.6946	280.6638	-107.8568	-144.1994
34	3.2156	2.7918	0.9529	6.95	-2.3683	2.6639	-0.2022	0.0419	0.1746	-0.0304	0.0462	-0.2516	-0.1497	0.2349	0.1559	0.4497	0.0681	-0.0426	0.6166	-0.0776	0.6338	300.6859	-124.2143	-128.3555
35	3.5644	-1.7793	-1.067	11.0392	6.9909	9.0864	-0.1039	-0.1044	-0.1159	-0.0935	0.3308	-0.2614	-0.137	0.7068	-0.2269	0.4037	0.0736	-0.1014	0.3054	0.1524	0.5585	240.6669	-87.7326	-135.0787
36	1.9046	0.1136	-0.5121	0.4417	-0.2028	0.2081	-0.1382	-0.4642	-0.0811	0.2577	0.1331	-0.0046	-0.0869	0.0604	0.0051	0.5963	0.1492	-0.222	0.2174	0.0207	0.5979	246.2876	-83.1555	-134.8968
37	3.8772	2.0962	0.693	1.8279	1.4953	5.7429	-0.2979	0.0568	-0.4574	-0.0806	0.1344	0.2476	0.2416	-0.5452	0.1635	0.5144	0.1108	-0.1169	0.236	0.0526	0.6621	215.4601	-76.652	-143.2238
38	4.2714	-0.088	-0.72	1.5121	0.5873	0.3561	0.1662	0.4063	0.1544	-0.3964	-0.0405	-0.2148	-0.1381	-0.002	-0.1257	0.5417	0.0442	-0.0938	0.4487	0.0194	0.6023	250.6157	-68.0408	-151.6861
39	4.8393	-1.2115	1.0777	1.4745	-0.3979	4.6241	0.0785	0.3438	0.1528	-0.0795	-0.1038	-0.1215	0.2362	0.058	0.0254	0.5059	-0.0106	-0.0802	0.2039	-0.0307	0.5889	247.68	-73.5863	-153.4472
40	6.269	0.8304	-4.1375	0.7497	0.5549	7.3764	-0.2377	-0.1658	-0.2381	0.0997	-0.1159	-0.0349	0.272	0.1133	0.3536	0.3689	0.0753	-0.1444	0.3017	0.0493	0.5305	214.499	-64.1595	-147.3999
41	3.7348	-1.0343	-1.2409	0.767	0.079	2.1072	-0.0981	0.0009	0.0967	-0.1315	0.0523	0.2449	-0.0233	-0.1063	0.0458	0.3632	-0.0164	-0.1633	0.2274	0.0803	0.5823	212.2457	-59.9619	-145.765
42	4.1245	-0.8501	0.2849	2.5088	-0.5991	2.5617	-0.1464	0.1146	-0.0181	-0.0448	0.0821	0.0788	-0.0343	-0.3535	0.0643	0.4757	-0.0182	-0.1901	0.3268	-0.0504	0.54	157.219	-111.8281	-124.1713
43	0.4722	-0.3525	0.3922	1.0056	-0.3742	3.471	-0.1149	0.0919	0.0175	0.0474	0.039	0.2458	0.0134	-0.1462	0.0759	0.4832	-0.004	-0.1487	0.0954	-0.0425	0.5482	168.1172	-110.9385	-107.0313
44	4.675	-4.9448	-1.5243	7.2153	0.9373	1.4246	-0.145	0.5238	0.1647	-0.7363	-0.0381	-0.2099	0.0132	-0.722	0.1831	0.6169	-0.196	-0.1814	0.7493	-0.1049	0.5605	143.3843	-121.6361	-135.0262
45	1.8133	4.1033	-2.4773	15.6601	-7.1949	4.8832	-0.1231	0.3656	0.2642	-0.1815	0.54	0.6289	0.0859	-0.4272	-0.417	0.4635	-0.015	-0.0615	0.4974	-0.0427	0.5261	202.1441	-90.4944	-113.5916
46	1.1071	0.9672	-1.6168	2.7838	-1.5027	2.8478	0.0478	0.2418	0.2141	0.0074	0.0766	0.1264	-0.4321	0.0586	-0.1244	0.6924	-0.1481	-0.2269	0.4876	0.0301	0.7308	192.7906	-87.7265	-112.5612
47	1.5437	0.8406	-2.1091	1.3984	-1.3293	2.9602	0.2703	-0.3176	0.3623	-0.1475	0.137	-0.3316	-0.1256	0.3866	-0.4073	1.0072	-0.1118	-0.239	0.7073	0.0415	0.9214	212.8563	-81.2019	-107.7528
48	2.5349	1.1431	0.3163	1.9976	-1.5494	4.1148	-0.3538	-0.1127	-0.4506	0.4174	0.2702	0.2663	-0.4951	0.1745	0.0836	1.1863	0.098	-0.1082	0.7282	-0.0405	0.9285	226.0189	-82.1997	-99.1127
49	2.2141	0.0319	-1.4768	0.6014	0.9841	2.7087	-0.1759	0.0406	-0.0475	-0.0529	0.1013	-0.0498	0.1184	0.0479	0.0747	0.8128	-0.0123	-0.1048	0.6567	-0.0897	0.8469	223.6447	-76.939	-99.9252
50	3.4376	-3.0502	-0.7121	2.759	0.5967	0.241	-0.1444	-0.2743	-0.0675	0.1195	0.0361	0.1428	0.2971	0.2984	0.1083	1.3067	0.1949	-0.0985	1.258	0.1158	1.0231	229.9291	-86.3564	-105.1294
51	2.7111	-0.2257	-0.0769	0.5191	-0.1971	1.958	0.1584	-0.2738	0.4759	0.0237	-0.1394	0.249	-0.0601	0.1673	-0.019	0.7292	-0.189	-0.2355	0.1596	-0.0408	0.6466	197.5946	-81.9708	-90.6932
52	1.8495	0.2343	0.1999	3.4353	0.9172	9.6273	0.2362	0.3756	0.0974	-0.9192	-0.0372	-0.6338	-0.632	1.1552	-0.199	0.5514	0.0273	-0.1413	0.6882	-0.0272	0.6046	227.0898	-69.2117	-93.7432
53	0.3647	-0.5496	-0.3976	0.9023	0.5562	6.1739	-0.0363	0.1002	0.352	-0.0858	-0.0597	-0.5774	-0.7269	1.0597	0.0959	0.5581	-0.1665	-0.1888	0.6335	-0.0777	0.6704	228.2378	-67.7675	-91.9724

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	43 - 115
2	X-RAY DIFFRACTION	2	A	116 - 177
3	X-RAY DIFFRACTION	3	A	178 - 189
4	X-RAY DIFFRACTION	4	A	190 - 219
5	X-RAY DIFFRACTION	5	A	220 - 309
6	X-RAY DIFFRACTION	6	B	43 - 56
7	X-RAY DIFFRACTION	7	B	57 - 79
8	X-RAY DIFFRACTION	8	B	80 - 117
9	X-RAY DIFFRACTION	9	B	118 - 214
10	X-RAY DIFFRACTION	10	B	215 - 286
11	X-RAY DIFFRACTION	11	B	287 - 309
12	X-RAY DIFFRACTION	12	C	2 - 24
13	X-RAY DIFFRACTION	13	C	25 - 28
14	X-RAY DIFFRACTION	14	C	29 - 214
15	X-RAY DIFFRACTION	15	D	1 - 64
16	X-RAY DIFFRACTION	16	D	65 - 129
17	X-RAY DIFFRACTION	17	D	130 - 176
18	X-RAY DIFFRACTION	18	D	177 - 187
19	X-RAY DIFFRACTION	19	D	188 - 193
20	X-RAY DIFFRACTION	20	D	194 - 213
21	X-RAY DIFFRACTION	21	E	2 - 29
22	X-RAY DIFFRACTION	22	E	30 - 134
23	X-RAY DIFFRACTION	23	E	135 - 214
24	X-RAY DIFFRACTION	24	F	1 - 24
25	X-RAY DIFFRACTION	25	F	25 - 43
26	X-RAY DIFFRACTION	26	F	44 - 95
27	X-RAY DIFFRACTION	27	F	96 - 136
28	X-RAY DIFFRACTION	28	F	137 - 163
29	X-RAY DIFFRACTION	29	F	164 - 189
30	X-RAY DIFFRACTION	30	F	190 - 213
31	X-RAY DIFFRACTION	31	G	43 - 200
32	X-RAY DIFFRACTION	32	G	201 - 219
33	X-RAY DIFFRACTION	33	G	220 - 276
34	X-RAY DIFFRACTION	34	G	277 - 309
35	X-RAY DIFFRACTION	35	H	2 - 28
36	X-RAY DIFFRACTION	36	H	29 - 123
37	X-RAY DIFFRACTION	37	H	124 - 214
38	X-RAY DIFFRACTION	38	I	1 - 39
39	X-RAY DIFFRACTION	39	I	40 - 107
40	X-RAY DIFFRACTION	40	I	108 - 148
41	X-RAY DIFFRACTION	41	I	149 - 213
42	X-RAY DIFFRACTION	42	J	43 - 120
43	X-RAY DIFFRACTION	43	J	121 - 273
44	X-RAY DIFFRACTION	44	J	274 - 309
45	X-RAY DIFFRACTION	45	K	2 - 28
46	X-RAY DIFFRACTION	46	K	29 - 101
47	X-RAY DIFFRACTION	47	K	102 - 127
48	X-RAY DIFFRACTION	48	K	128 - 164
49	X-RAY DIFFRACTION	49	K	165 - 188
50	X-RAY DIFFRACTION	50	K	189 - 214
51	X-RAY DIFFRACTION	51	L	1 - 122
52	X-RAY DIFFRACTION	52	L	123 - 151
53	X-RAY DIFFRACTION	53	L	152 - 213

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