PDB-3sej: Structural characterization of a GII.4 2004 norovirus variant (TC...

ID or keywords:

Entry

Database: PDB / ID: 3sej

Title

Structural characterization of a GII.4 2004 norovirus variant (TCH05) bound to Secretor Lewis HBGA (LeB)

Components

Capsid

Keywords

VIRAL PROTEIN / Protein-Carbohydrate Complex / LeB bound / Receptor binding / Human Blood Group Antigens / Carbohydrate/Sugar binding / Lewis family

Function / homology

Function and homology information

virion component / host cell cytoplasm / metal ion binding
Similarity search - Function

Biological species

Norovirus Hu/GII.4/2004/NL

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.041 Å

Authors

Shanker, S. / Choi, J.-M. / Sankaran, B. / Atmar, R.L. / Estes, M.K. / Prasad, B.V.V.

Citation

Journal: J.Virol. / Year: 2011
Title: Structural Analysis of Histo-Blood Group Antigen Binding Specificity in a Norovirus GII.4 Epidemic Variant: Implications for Epochal Evolution.
Authors: Shanker, S. / Choi, J.M. / Sankaran, B. / Atmar, R.L. / Estes, M.K. / Prasad, B.V.

History

Deposition	Jun 10, 2011	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 13, 2011	Provider: repository / Type: Initial release
Revision 1.1	Aug 24, 2011	Group: Database references
Revision 2.0	Jul 29, 2020	Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Derived calculations / Structure summary Category: atom_site / chem_comp ...atom_site / chem_comp / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / pdbx_validate_close_contact / struct_asym / struct_conn / struct_site / struct_site_gen Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.type_symbol / _chem_comp.name / _chem_comp.type / _pdbx_struct_assembly_gen.asym_id_list / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_value_order / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1	Feb 28, 2024	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 / struct_ncs_dom_lim Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

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Validation report

Summary document	3sej_validation.pdf.gz	2.8 MB	Display	wwPDB validaton report
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Data in CIF	3sej_validation.cif.gz	158.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/se/3sej ftp://data.pdbj.org/pub/pdb/validation_reports/se/3sej	HTTPS FTP

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Related structure data

Related structure data	3sjpC 3skbC 3sldC 3slnC C: citing same article (ref.)
Similar structure data	4op7-d 5j35-d 7l3q-1 2x8b-d 6nc9-d 7l3q-2 3sld-1 5iyw-d 4x0c-d 4ey8-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) 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

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#156 - Dec 2012 ABO Blood Type Glycosyltransferases similarity (4)

Deposited unit

A: Capsid

B: Capsid

C: Capsid

D: Capsid

E: Capsid

F: Capsid

G: Capsid

H: Capsid

I: Capsid

J: Capsid

hetero molecules

351 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Capsid

C: Capsid

hetero molecules

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

2

B: Capsid

E: Capsid

hetero molecules

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

3

D: Capsid

F: Capsid

hetero molecules

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

4

G: Capsid

J: Capsid

hetero molecules

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

5

H: Capsid

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

6

I: Capsid

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

Unit cell

Length a, b, c (Å)	242.740, 339.779, 125.021
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	20
Space group name H-M	C222₁

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
3	1	C
1	2	H
2	2	I
1	3	D
2	3	E
1	4	F
2	4	G
3	4	J

NCS domain segments:

Refine code: 4

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	THR	THR	GLY	GLY	A	A	224 - 270	4 - 50
2	1	1	THR	THR	GLY	GLY	B	B	224 - 270	4 - 50
3	1	1	THR	THR	GLY	GLY	C	C	224 - 270	4 - 50
1	2	1	LEU	LEU	ALA	ALA	A	A	272 - 304	52 - 84
2	2	1	LEU	LEU	ALA	ALA	B	B	272 - 304	52 - 84
3	2	1	LEU	LEU	ALA	ALA	C	C	272 - 304	52 - 84
1	3	1	GLN	GLN	MET	MET	A	A	306 - 530	86 - 310
2	3	1	GLN	GLN	MET	MET	B	B	306 - 530	86 - 310
3	3	1	GLN	GLN	MET	MET	C	C	306 - 530	86 - 310
1	1	3	LYS	LYS	MET	MET	D	D	225 - 530	5 - 310
2	1	3	LYS	LYS	MET	MET	E	E	225 - 530	5 - 310
1	1	4	LYS	LYS	ARG	ARG	F	F	225 - 411	5 - 191
2	1	4	LYS	LYS	ARG	ARG	G	G	225 - 411	5 - 191
3	1	4	LYS	LYS	ARG	ARG	J	J	225 - 411	5 - 191
1	2	4	SER	SER	GLY	GLY	F	F	413 - 531	193 - 311
2	2	4	SER	SER	GLY	GLY	G	G	413 - 531	193 - 311
3	2	4	SER	SER	GLY	GLY	J	J	413 - 531	193 - 311

NCS ensembles :

ID
1
2
3
4

#1: Protein

Capsid

Mass: 34331.117 Da / Num. of mol.: 10 / Fragment: Protruding Domain (UNP Residues 221-531)
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Norovirus Hu/GII.4/2004/NL / Production host:

Escherichia coli (E. coli) / References: UniProt: Q5EGK8

#2: Polysaccharide

alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-3)-[alpha-L-fucopyranose-(1-4)]2-acetamido-2- ...

Type: oligosaccharide / Mass: 999.912 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source

Descriptor	Type	Program
LFucpa1-2DGalpb1-3[LFucpa1-4]DGlcpNAcb1-3DGalpb1-4DGlcpb1-ROH	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/4,6,5/[a2122h-1b_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2-3-2-4-4/a4-b1_b3-c1_c3-d1_c4-f1_d2-e1	WURCS	PDB2Glycan 1.1.0
[][b-D-Glcp]{[(4+1)][b-D-Galp]{[(3+1)][b-D-GlcpNAc]{[(3+1)][b-D-Galp]{[(2+1)][a-L-Fucp]{}}[(4+1)][a-L-Fucp]{}}}}	LINUCS	PDB-CARE

#3: Water

ChemComp-HOH / water

Mass: 18.015 Da / Num. of mol.: 457 / Source method: isolated from a natural source / Formula: H₂O

Sequence details

THESE MUTATIONS ARE STRAIN SPECIFIC AS UNP DOES NOT HAVE THE EXACT STRAIN

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.75 Å³/Da / Density % sol: 67.24 %
Crystal grow	Temperature: 295.15 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: 100mM TRIS, 0.8M potassium sodium tartrate, 0.5% w/v PEG monomethyl ether 5000, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 295.15K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ALS / Beamline: 5.0.1 / Wavelength: 0.9765 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jun 20, 2010
Radiation	Monochromator: Si(220) Asymmetric cut single crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9765 Å / Relative weight: 1
Reflection	Resolution: 3.04→50 Å / Num. obs: 98994 / % possible obs: 75 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 1 / Redundancy: 7.3 % / R_merge(I) obs: 0.135 / R_sym value: 0.114 / Net I/σ(I): 10.285
Reflection shell	Resolution: 3.04→3.1 Å / % possible all: 100

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Processing

Software

Name	Version	Classification
HKL-2000		data collection
PHASER		phasing
REFMAC	5.5.0102	refinement
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 3.041→49.38 Å / Cor.coef. F_o:F_c: 0.935 / Cor.coef. F_o:F_c free: 0.892 / SU B: 30.904 / SU ML: 0.25 / Cross valid method: THROUGHOUT / ESU R Free: 0.354 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.22349	4924	5 %	RANDOM
R_work	0.16615	-	-	-
obs	0.16898	94045	99.74 %	-
all	-	98994	-	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 39.905 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.08 Å²	0 Å²	0 Å²
2-	-	-1.22 Å²	0 Å²
3-	-	-	1.14 Å²

Refinement step

Cycle: LAST / Resolution: 3.041→49.38 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	23568	0	544	457	24569

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.018	0.022	24834
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.811	1.983	34059
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.349	5	3034
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.626	24.255	1121
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.982	15	3493
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.505	15	120
X-RAY DIFFRACTION	r_chiral_restr	0.11	0.2	3923
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.022	19120
X-RAY DIFFRACTION	r_gen_planes_other
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	0.74	1.5	15247
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.418	2	24853
X-RAY DIFFRACTION	r_scbond_it	1.829	3	9587
X-RAY DIFFRACTION	r_scangle_it	3.244	4.5	9206
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-ID	Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	1	A	2368	MEDIUM POSITIONAL	0.27	0.5
1	2	B	2368	MEDIUM POSITIONAL	0.26	0.5
1	3	C	2368	MEDIUM POSITIONAL	0.34	0.5
1	1	A	2368	MEDIUM THERMAL	0.89	2
1	2	B	2368	MEDIUM THERMAL	0.82	2
1	3	C	2368	MEDIUM THERMAL	0.99	2
2	1	H	2132	MEDIUM POSITIONAL	0.25	0.5
2	1	H	2132	MEDIUM THERMAL	0.9	2
3	1	D	2382	MEDIUM POSITIONAL	0.22	0.5
3	1	D	2382	MEDIUM THERMAL	0.84	2
4	1	F	2360	MEDIUM POSITIONAL	0.24	0.5
4	2	G	2360	MEDIUM POSITIONAL	0.24	0.5
4	3	J	2360	MEDIUM POSITIONAL	0.27	0.5
4	1	F	2360	MEDIUM THERMAL	0.65	2
4	2	G	2360	MEDIUM THERMAL	0.65	2
4	3	J	2360	MEDIUM THERMAL	0.73	2

LS refinement shell

Resolution: 3.041→3.12 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.346	326	-
R_work	0.231	6661	-
obs	-	-	96.47 %

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	0.8258	-0.0217	0.065	0.1442	-0.022	0.034	0.0114	-0.0483	0.0607	-0.0552	-0.0365	0.0563	0.0575	0.0081	0.025	0.1369	-0.0005	0.0063	0.053	0.0084	0.0733	93.9016	-61.8489	14.2125
2	27.759	10.1102	16.8218	13.8544	12.9399	14.8917	0.1481	-2.7373	0.0101	0.0643	-0.3939	0.4111	-0.1467	-1.4222	0.2457	0.399	0.2363	0.1223	0.468	0.0717	0.0985	82.2973	-48.2556	16.9808
3	2.225	-0.1431	0.3062	1.8098	0.2973	0.3999	0.0233	0.2105	0.0729	-0.1454	-0.0785	0.0682	0.1172	-0.0112	0.0552	0.0832	-0.0186	-0.0036	0.0482	0.0252	0.0334	82.0246	-53.2748	2.947
4	0.6741	0.174	0.1479	0.282	0.1755	0.1158	-0.0389	0.0603	0.0045	-0.0633	0.0085	0.0454	-0.0377	0.026	0.0304	0.0492	-0.017	-0.0011	0.0972	0.0098	0.015	100.7243	-63.5098	12.2479
5	0.9575	0.5638	0.0322	0.3425	-0.0519	0.5053	-0.0031	-0.0298	-0.1149	-0.0284	-0.027	-0.0677	0.1683	0.0902	0.03	0.0675	0.0197	0.0127	0.0485	-0.0086	0.0651	110.3413	-73.5846	21.8401
6	0.2231	-0.0495	0.163	0.7416	0.0993	0.1652	-0.0275	-0.0228	0.0022	0.0379	0.0051	0.105	-0.063	-0.0334	0.0224	0.1238	0.0116	0.014	0.0867	-0.0529	0.1221	44.9161	-31.9776	8.3479
7	3.6414	6.221	-0.0098	11.0527	0.0116	3.4804	-0.6029	0.0188	0.4108	-1.4739	0.1301	0.6189	0.0792	0.2228	0.4729	0.4646	-0.0539	0.0147	0.0261	0.0117	0.1326	58.7993	-39.2952	2.0374
8	0.7674	0.4742	-0.0984	2.752	1.1231	1.234	0.0542	-0.0557	-0.0557	0.268	-0.0793	-0.0419	0.0578	-0.0288	0.0251	0.0751	0.0063	-0.0762	0.0156	-0.0222	0.117	52.6692	-44.5739	14.8424
9	0.9162	-0.0337	-0.4691	1.4017	0.2148	0.4411	-0.0155	-0.1918	0.0091	0.3251	-0.0412	0.1097	-0.0764	0.0421	0.0568	0.1794	0.0279	-0.027	0.0581	-0.0235	0.0842	49.1055	-41.3627	21.191
10	0.0118	0.0841	-0.0332	2.0762	-0.3426	0.2661	0.0169	0.0274	-0.0082	0.1594	0.0741	0.3114	-0.143	-0.0574	-0.0911	0.1074	0.0203	0.0377	0.0795	-0.0527	0.1444	38.5885	-19.6381	6.8293
11	0.4378	-0.2251	0.1273	0.4847	0.1536	0.5872	-0.045	-0.0206	-0.0945	-0.0507	0.002	0.1687	-0.0146	-0.0968	0.0431	0.0374	-0.0247	-0.0007	0.0691	-0.0151	0.1478	77.3261	-74.3059	22.8505
12	0.5465	0.0797	-0.325	2.1168	-0.6867	2.2607	-0.0365	0.0957	-0.2015	-0.1335	-0.0915	-0.0156	0.1413	0.2238	0.1281	0.091	-0.0074	-0.0203	0.0971	-0.0554	0.1111	84.3325	-80.6138	-0.0872
13	1.7033	-0.6337	-0.1934	0.8325	-0.3462	0.3234	0.0617	0.189	-0.1291	-0.1027	0.0247	0.1882	0.0229	-0.0665	-0.0864	0.118	-0.042	-0.0386	0.1211	-0.0469	0.0933	74.6872	-75.9496	-0.6929
14	0.2384	-0.2557	-0.1205	0.3274	0.1146	0.7577	-0.0308	-0.0694	-0.1693	0.0202	0.0517	0.242	0.084	-0.025	-0.0209	0.0794	-0.0285	0.0021	0.0574	0.0298	0.2007	73.088	-74.6416	23.047
15	3.375	0.3108	-0.1432	0.3235	0.0038	1.4739	-0.0052	-0.1961	-0.1096	0.051	0.0012	0.1557	-0.0212	-0.1492	0.004	0.0395	0.0022	0.0423	0.1132	-0.0105	0.1112	69.6829	-69.6365	34.527
16	0.5077	-0.3212	-0.6722	0.3127	0.3483	1.0739	-0.0852	-0.0821	0.0307	0.079	0.097	-0.0017	0.0173	0.0974	-0.0119	0.085	0.0141	-0.0157	0.1016	-0.0286	0.0455	115.4473	-45.2087	61.7896
17	0.4558	-0.5985	0.164	2.4741	0.9259	2.2696	-0.0722	-0.2522	0.0401	0.1498	0.0017	0.0009	0.1748	0.0958	0.0705	0.0968	0.0532	-0.0047	0.3235	-0.0253	0.0057	116.5945	-45.3139	74.5615
18	0.5738	-0.2491	0.2365	0.1499	0.2329	2.8082	-0.1819	-0.4692	0.2585	0.0582	0.276	-0.1363	-0.2657	0.4084	-0.0942	0.1496	0.0982	-0.0556	0.5179	-0.2565	0.1327	121.3477	-36.8415	80.027
19	0.4601	-0.2783	-0.1707	0.4575	0.3184	1.1779	-0.0602	-0.0469	0.0654	0.0102	0.0355	0.0162	-0.0908	0.0389	0.0247	0.0511	-0.0017	0.008	0.0594	-0.0163	0.0368	118.8643	-46.5615	55.1814
20	1.2068	-0.7378	-0.7031	0.8339	0.8518	0.9473	0.0345	0.0769	-0.0131	-0.0524	-0.1298	0.0613	-0.1318	-0.1811	0.0952	0.1053	0.018	-0.0227	0.1093	-0.0434	0.0207	112.1423	-50.5677	40.5643
21	0.1408	0.1632	-0.1472	0.6252	-0.2025	0.4834	0.0277	0.0455	-0.0589	-0.0055	-0.0304	0.1268	-0.0548	0.0203	0.0027	0.0283	-0.0138	-0.0134	0.0818	-0.0598	0.1971	31.5228	-46.0722	1.1093
22	0.9683	1.3652	3.2558	1.9272	4.5874	10.9933	-0.3438	-0.0111	0.1109	-0.5295	0.0472	0.1464	-1.3749	-0.0997	0.2967	0.3246	0.1809	0.0863	0.2217	0.0127	0.477	18.888	-39.6522	12.0878
23	1.9573	1.2459	0.2933	1.319	1.0171	2.1283	0.0961	-0.1048	-0.0477	0.2466	-0.1295	0.1299	0.0667	-0.0531	0.0334	0.1498	-0.0459	0.1071	0.0173	-0.0287	0.1253	28.7065	-48.9795	18.556
24	0.6047	0.2315	-0.1041	0.7634	0.0885	0.9622	0.0587	0.116	-0.0731	-0.0267	0.041	0.1687	0	-0.0428	-0.0996	0.0226	-0.0028	-0.0273	0.066	-0.0621	0.1919	33.0845	-51.0829	-2.0539
25	0.8955	0.0749	0.0628	3.8095	0.4253	0.5633	-0.085	0.2719	-0.2938	-0.5298	0.1501	0.1423	-0.0032	-0.0468	-0.0651	0.0882	-0.0453	-0.0082	0.1444	-0.1085	0.1379	38.6481	-48.3258	-19.0501
26	1.2443	-0.4544	-1.207	1.6652	0.0849	1.3805	-0.009	0.0915	-0.0301	0.1011	-0.054	0.1244	-0.0473	-0.1421	0.063	0.1021	0.0611	0.0058	0.1367	-0.0909	0.0996	95.5483	-36.0833	65.3254
27	5.5868	-0.7417	-0.8531	1.7278	-0.1115	0.2725	0.3073	0.6922	0.5533	-0.1038	-0.028	-0.0298	-0.1296	-0.114	-0.2792	0.2931	0.0414	0.1008	0.0902	0.0639	0.3365	110.8393	-17.9324	56.0055
28	1.8076	-0.4652	-1.3301	0.8702	0.0954	1.6526	0.1317	-0.1395	0.5024	0.0491	0.0904	-0.0844	-0.3752	0.0532	-0.2221	0.1577	-0.003	-0.0022	0.0622	-0.0908	0.2394	110.6191	-20.6379	66.3642
29	1.7048	-0.6413	-0.5013	0.4211	0.4852	1.0398	-0.0409	0.0778	-0.0922	0.0312	-0.1089	0.1932	-0.078	-0.2615	0.1499	0.1071	0.0667	0.039	0.1609	-0.072	0.205	90.0782	-36.5968	68.4519
30	3.2169	-0.6794	-1.268	2.2203	0.1051	3.5623	-0.1936	-0.0701	-0.5103	0.0499	-0.2107	0.3374	0.0014	-0.2453	0.4043	0.133	-0.0017	0.1133	0.1341	-0.1245	0.2682	84.3151	-46.1693	72.227
31	2.5381	-0.1569	-0.1225	0.2367	0.5088	1.1544	-0.0471	-0.2351	0.1219	0.06	0.0053	0.0053	0.0436	0.0177	0.0417	0.1917	-0.0249	-0.0596	0.1487	-0.0945	0.0965	70.4177	13.5669	40.4498
32	1.3413	1.3442	0.6221	2.6797	2.3904	2.6335	-0.0023	0.0284	0.1443	-0.1588	0.212	-0.0583	-0.1942	0.2637	-0.2097	0.1287	-0.0156	-0.0122	0.1701	-0.1066	0.1022	88.5696	1.7987	26.5145
33	0.88	0.4904	0.3016	0.7777	0.5626	1.5835	0.0336	-0.115	-0.0071	0.1496	0.0845	-0.1374	0.2138	0.1865	-0.118	0.1251	0.0183	-0.0694	0.1307	-0.083	0.1034	85.9262	-0.7062	36.4192
34	84.7281	-35.9737	10.7842	17.6845	6.6763	54.1651	0.4264	0.3525	1.9718	-0.2373	-0.4159	-0.8966	0.6053	0.3081	-0.0105	0.4631	0.1578	0.4549	0.8176	0.1378	0.4726	95.5848	15.8245	36.6477
35	1.1535	-0.3651	0.3387	1.3631	0.5038	0.4037	-0.12	-0.2687	0.2682	0.1079	-0.0113	0.0622	-0.0008	-0.1001	0.1313	0.2099	-0.0375	-0.0292	0.2147	-0.1603	0.1454	65.9512	19.1611	47.1313
36	0.4732	-0.7386	0.7029	1.6582	-0.4501	2.2721	-0.103	0.0564	0.0312	0.0973	-0.052	-0.1789	-0.174	0.2846	0.155	0.0663	-0.0351	0.0486	0.127	0.1012	0.2264	100.4418	-91.0665	43.1957
37	1.1358	1.2023	-0.3899	1.4488	-0.3587	0.1519	0.1945	-0.2455	0.0694	0.2835	-0.1734	0.023	-0.0464	0.12	-0.0211	0.1869	-0.105	-0.0386	0.2055	0.0474	0.1867	99.9408	-77.677	63.345
38	4.329	0.2548	-0.0668	4.7214	2.7028	4.6846	0.2012	-0.4037	0.0732	0.7201	-0.1409	-0.5777	-0.1295	0.4118	-0.0603	0.2091	-0.1258	-0.1396	0.1471	0.0839	0.1315	102.8538	-84.2454	66.2671
39	1.0962	-0.4685	-0.6636	0.5117	0.5782	2.2477	-0.0687	-0.0537	-0.0548	0.1229	-0.0955	-0.1454	0.0634	0.1066	0.1642	0.0407	-0.0417	-0.0448	0.0772	0.1055	0.1954	98.6302	-94.5227	46.0414
40	0.5953	0.4292	0.3941	2.0648	0.364	2.7452	-0.133	0.0438	-0.2512	-0.0689	-0.0111	-0.1695	0.0583	0.5237	0.1441	0.0492	0.0281	0.0956	0.1951	0.1048	0.2092	105.1234	-100.6072	33.5018
41	1.9158	0.5188	0.5719	1.9597	0.1581	0.2767	-0.0975	-0.0144	-0.2386	-0.0368	0.074	-0.1737	0.1307	-0.1663	0.0235	0.445	-0.0497	0.1504	0.4588	-0.0773	0.4697	15.5978	16.7491	17.8345
42	2.618	-0.6612	0.7335	0.9855	1.2281	2.6572	-0.2178	-0.3671	0.2246	0.1229	0.4418	-0.2525	0.0879	0.5539	-0.224	0.4186	0.0284	0.1244	0.6593	0.0281	0.3597	29.1547	13.775	39.1749
43	3.6035	-1.3846	-1.508	0.5475	0.5906	0.7734	-0.4439	-0.785	-0.4511	0.2102	0.3339	0.1528	0.1543	0.1477	0.1101	0.5116	0.0482	0.1773	0.5733	0.0822	0.5893	25.875	7.1658	37.5381
44	16.8374	-5.3299	1.2157	3.5837	-1.1061	0.3725	-0.9638	-0.5929	-0.5041	1.0301	0.8752	0.0621	-0.3164	-0.3137	0.0886	0.5247	0.0632	0.0689	0.6362	0.0083	0.4001	25.4729	6.5696	34.8428
45	0.5103	0.1908	-0.0203	0.6137	-0.5215	2.6752	-0.0745	-0.0009	-0.0744	-0.0226	-0.024	0.2682	0.2061	-0.2847	0.0986	0.3866	-0.0615	0.0734	0.4763	-0.0599	0.6332	9.6538	17.1964	14.5666
46	0.1344	0.1971	0.0458	0.8925	0.8053	1.0009	0.0562	-0.0828	0.0404	0.0231	-0.0569	0.0133	-0.0098	0.0085	0.0006	0.1798	-0.0331	-0.0317	0.0857	-0.0685	0.0817	59.4528	-0.0098	26.2444
47	4.4355	1.3946	1.7538	0.4663	0.3788	2.2885	0.0578	-0.6354	0.0374	0.0203	-0.1327	0.0203	0.1078	-0.4193	0.075	0.277	-0.0298	-0.0108	0.2639	0.0282	0.0538	61.8368	-13.3291	47.6269
48	0.8858	0.0448	0.2057	0.3398	0.3498	1.8166	0.1214	-0.1594	-0.2363	0.1391	0.0112	-0.0226	0.2169	0.1483	-0.1326	0.2758	-0.0281	-0.0704	0.0653	0.0285	0.0767	68.1194	-14.6385	39.1636
49	0.6125	0.0947	0.4486	0.3588	0.039	0.3581	0.0062	-0.0478	0.0349	0.1168	-0.065	0.0463	0.0156	-0.0526	0.0588	0.1769	-0.0153	-0.023	0.0659	-0.0694	0.1007	57.2022	-1.4675	22.7512
50	1.3051	0.1538	1.5253	1.2789	0.5147	1.8726	-0.0602	0.0451	0.0382	-0.1648	0.0066	0.0087	-0.1119	0.0467	0.0536	0.1417	0.0025	-0.0226	0.0357	-0.038	0.0482	55.6865	5.9306	11.8324

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	223 - 305
2	X-RAY DIFFRACTION	2	A	306 - 315
3	X-RAY DIFFRACTION	3	A	316 - 381
4	X-RAY DIFFRACTION	4	A	382 - 483
5	X-RAY DIFFRACTION	5	A	484 - 531
6	X-RAY DIFFRACTION	6	B	224 - 304
7	X-RAY DIFFRACTION	7	B	305 - 318
8	X-RAY DIFFRACTION	8	B	319 - 365
9	X-RAY DIFFRACTION	9	B	366 - 405
10	X-RAY DIFFRACTION	10	B	406 - 530
11	X-RAY DIFFRACTION	11	C	221 - 285
12	X-RAY DIFFRACTION	12	C	286 - 345
13	X-RAY DIFFRACTION	13	C	346 - 407
14	X-RAY DIFFRACTION	14	C	408 - 483
15	X-RAY DIFFRACTION	15	C	484 - 531
16	X-RAY DIFFRACTION	16	D	225 - 304
17	X-RAY DIFFRACTION	17	D	305 - 339
18	X-RAY DIFFRACTION	18	D	340 - 382
19	X-RAY DIFFRACTION	19	D	383 - 483
20	X-RAY DIFFRACTION	20	D	484 - 531
21	X-RAY DIFFRACTION	21	E	222 - 304
22	X-RAY DIFFRACTION	22	E	305 - 315
23	X-RAY DIFFRACTION	23	E	316 - 376
24	X-RAY DIFFRACTION	24	E	377 - 483
25	X-RAY DIFFRACTION	25	E	484 - 530
26	X-RAY DIFFRACTION	26	F	224 - 286
27	X-RAY DIFFRACTION	27	F	287 - 316
28	X-RAY DIFFRACTION	28	F	317 - 407
29	X-RAY DIFFRACTION	29	F	408 - 503
30	X-RAY DIFFRACTION	30	F	504 - 531
31	X-RAY DIFFRACTION	31	G	224 - 286
32	X-RAY DIFFRACTION	32	G	287 - 316
33	X-RAY DIFFRACTION	33	G	317 - 409
34	X-RAY DIFFRACTION	34	G	410 - 415
35	X-RAY DIFFRACTION	35	G	416 - 531
36	X-RAY DIFFRACTION	36	H	221 - 281
37	X-RAY DIFFRACTION	37	H	282 - 345
38	X-RAY DIFFRACTION	38	H	346 - 407
39	X-RAY DIFFRACTION	39	H	408 - 476
40	X-RAY DIFFRACTION	40	H	477 - 531
41	X-RAY DIFFRACTION	41	I	221 - 280
42	X-RAY DIFFRACTION	42	I	281 - 316
43	X-RAY DIFFRACTION	43	I	317 - 369
44	X-RAY DIFFRACTION	44	I	375 - 404
45	X-RAY DIFFRACTION	45	I	405 - 530
46	X-RAY DIFFRACTION	46	J	225 - 286
47	X-RAY DIFFRACTION	47	J	287 - 316
48	X-RAY DIFFRACTION	48	J	317 - 406
49	X-RAY DIFFRACTION	49	J	407 - 483
50	X-RAY DIFFRACTION	50	J	484 - 531

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