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

ID or keywords:

Entry

Database: PDB / ID: 3sld

Title

Structural characterization of a GII.4 2004 norovirus variant (TCH05) bound to A trisaccharide

Components

Capsid

Keywords

VIRAL PROTEIN / HBGA binding domain / HBGA

Function / homology

Function and homology information

virion component / metal ion binding
Similarity search - Function

Biological species

Norovirus Hu/GII.4/2004/NL

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.679 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 24, 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 1.2	Oct 29, 2014	Group: Structure summary
Revision 2.0	Jul 29, 2020	Group: Atomic model / Data collection ...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 / 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	Sep 13, 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 / 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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Validation report

Summary document	3sld_validation.pdf.gz	3.4 MB	Display	wwPDB validaton report
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Data in XML	3sld_validation.xml.gz	116 KB	Display
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Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/sl/3sld ftp://data.pdbj.org/pub/pdb/validation_reports/sl/3sld	HTTPS FTP

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Related structure data

Related structure data	3sejC 3sjpSC 3skbC 3slnC C: citing same article (ref.) S: Starting model for refinement
Similar structure data	3skb-2 4wzl-d 6z9g-4 4wze-d 4op7-d 4opo-d 5j3o-d 4wzk-d 5iyr-d 5j35-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

3sejC

3sjpSC

3skbC

3slnC

C: citing same article (ref.)

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	#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

348 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
69.7 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
69.7 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
69.7 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
69.7 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)	244.537, 341.456, 124.772
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
4	1	D
5	1	E
6	1	F
7	1	G
8	1	J
1	2	H
2	2	I

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	LYS	LYS	GLY	GLY	A	A	225 - 270	5 - 50
2	1	1	LYS	LYS	GLY	GLY	B	B	225 - 270	5 - 50
3	1	1	LYS	LYS	GLY	GLY	C	C	225 - 270	5 - 50
4	1	1	LYS	LYS	GLY	GLY	D	D	225 - 270	5 - 50
5	1	1	LYS	LYS	GLY	GLY	E	E	225 - 270	5 - 50
6	1	1	LYS	LYS	GLY	GLY	F	F	225 - 270	5 - 50
7	1	1	LYS	LYS	GLY	GLY	G	G	225 - 270	5 - 50
8	1	1	LYS	LYS	GLY	GLY	J	J	225 - 270	5 - 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
4	2	1	LEU	LEU	ALA	ALA	D	D	272 - 304	52 - 84
5	2	1	LEU	LEU	ALA	ALA	E	E	272 - 304	52 - 84
6	2	1	LEU	LEU	ALA	ALA	F	F	272 - 304	52 - 84
7	2	1	LEU	LEU	ALA	ALA	G	G	272 - 304	52 - 84
8	2	1	LEU	LEU	ALA	ALA	J	J	272 - 304	52 - 84
1	3	1	GLN	GLN	ARG	ARG	A	A	306 - 411	86 - 191
2	3	1	GLN	GLN	ARG	ARG	B	B	306 - 411	86 - 191
3	3	1	GLN	GLN	ARG	ARG	C	C	306 - 411	86 - 191
4	3	1	GLN	GLN	ARG	ARG	D	D	306 - 411	86 - 191
5	3	1	GLN	GLN	ARG	ARG	E	E	306 - 411	86 - 191
6	3	1	GLN	GLN	ARG	ARG	F	F	306 - 411	86 - 191
7	3	1	GLN	GLN	ARG	ARG	G	G	306 - 411	86 - 191
8	3	1	GLN	GLN	ARG	ARG	J	J	306 - 411	86 - 191
1	4	1	SER	SER	MET	MET	A	A	413 - 530	193 - 310
2	4	1	SER	SER	MET	MET	B	B	413 - 530	193 - 310
3	4	1	SER	SER	MET	MET	C	C	413 - 530	193 - 310
4	4	1	SER	SER	MET	MET	D	D	413 - 530	193 - 310
5	4	1	SER	SER	MET	MET	E	E	413 - 530	193 - 310
6	4	1	SER	SER	MET	MET	F	F	413 - 530	193 - 310
7	4	1	SER	SER	MET	MET	G	G	413 - 530	193 - 310
8	4	1	SER	SER	MET	MET	J	J	413 - 530	193 - 310
1	1	2	SER	SER	PRO	PRO	H	H	222 - 230	2 - 10
2	1	2	SER	SER	PRO	PRO	I	I	222 - 230	2 - 10
1	2	2	LEU	LEU	PRO	PRO	H	H	232 - 243	12 - 23
2	2	2	LEU	LEU	PRO	PRO	I	I	232 - 243	12 - 23
1	3	2	THR	THR	GLY	GLY	H	H	300 - 332	80 - 112
2	3	2	THR	THR	GLY	GLY	I	I	300 - 332	80 - 112
1	4	2	LEU	LEU	ASP	ASP	H	H	334 - 341	114 - 121
2	4	2	LEU	LEU	ASP	ASP	I	I	334 - 341	114 - 121
1	5	2	ALA	ALA	THR	THR	H	H	349 - 369	129 - 149
2	5	2	ALA	ALA	THR	THR	I	I	349 - 369	129 - 149
1	6	2	ALA	ALA	ALA	ALA	H	H	419 - 421	199 - 201
2	6	2	ALA	ALA	ALA	ALA	I	I	419 - 421	199 - 201
1	7	2	LEU	LEU	PRO	PRO	H	H	431 - 439	211 - 219
2	7	2	LEU	LEU	PRO	PRO	I	I	431 - 439	211 - 219
1	8	2	LEU	LEU	TYR	TYR	H	H	449 - 496	229 - 276
2	8	2	LEU	LEU	TYR	TYR	I	I	449 - 496	229 - 276
1	9	2	ALA	ALA	HIS	HIS	H	H	500 - 505	280 - 285
2	9	2	ALA	ALA	HIS	HIS	I	I	500 - 505	280 - 285

NCS ensembles :

ID
1
2

#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)-[2-acetamido-2-deoxy-alpha-D-galactopyranose-(1-3)]beta-D-galactopyranose

Type: oligosaccharide / Mass: 529.490 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source

Descriptor	Type	Program
LFucpa1-2[DGalpNAca1-3]DGalpb1-ROH	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/3,3,2/[a2112h-1b_1-5][a1221m-1a_1-5][a2112h-1a_1-5_2*NCC/3=O]/1-2-3/a2-b1_a3-c1	WURCS	PDB2Glycan 1.1.0
[][b-D-Galp]{[(2+1)][a-L-Fucp]{}[(3+1)][a-D-GalpNAc]{}}	LINUCS	PDB-CARE

#3: Water

ChemComp-HOH / water

Mass: 18.015 Da / Num. of mol.: 707 / Source method: isolated from a natural source / Formula: H₂O

Sequence details

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

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.79 Å³/Da / Density % sol: 67.57 %
Crystal grow	Temperature: 295.15 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: 0.8M potassium sodium tartarate, 100mM Tris, 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: 0.9774 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jun 19, 2010
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9774 Å / Relative weight: 1
Reflection	Resolution: 2.67→50 Å / Num. all: 144302 / Num. obs: 143411 / % possible obs: 99.4 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 1 / Redundancy: 5.5 % / R_merge(I) obs: 0.106 / R_sym value: 0.096 / Net I/σ(I): 12.68
Reflection shell	Resolution: 2.67→2.72 Å / Redundancy: 5.4 % / R_merge(I) obs: 0.404 / Mean I/σ(I) obs: 2.35 / R_sym value: 0.377 / % possible all: 99.4

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Processing

Software

Name	Version	Classification
HKL-2000		data collection
PHASER		phasing
REFMAC	5.5.0066	refinement
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3SJP

3sjp

Resolution: 2.679→41.655 Å / Cor.coef. F_o:F_c: 0.941 / Cor.coef. F_o:F_c free: 0.903 / SU B: 19.903 / SU ML: 0.183 / Cross valid method: THROUGHOUT / ESU R: 0.404 / ESU R Free: 0.269 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23029	7204	5 %	RANDOM
R_work	0.18098	-	-	-
obs	0.18343	136204	98.13 %	-
all	-	136204	-	-

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: 37.117 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.89 Å²	0 Å²	0 Å²
2-	-	-0.34 Å²	0 Å²
3-	-	-	1.23 Å²

Refinement step

Cycle: LAST / Resolution: 2.679→41.655 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	23612	0	288	707	24607

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.02	0.022	24595
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.986	1.961	33689
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.368	5	3029
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.747	24.307	1133
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.788	15	3527
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	21.323	15	121
X-RAY DIFFRACTION	r_chiral_restr	0.125	0.2	3810
X-RAY DIFFRACTION	r_gen_planes_refined	0.009	0.022	19145
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	0.936	1.5	15223
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.787	2	24851
X-RAY DIFFRACTION	r_scbond_it	2.674	3	9372
X-RAY DIFFRACTION	r_scangle_it	4.437	4.5	8838
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	2320	MEDIUM POSITIONAL	0.32	0.5
1	2	B	2320	MEDIUM POSITIONAL	0.34	0.5
1	3	C	2320	MEDIUM POSITIONAL	0.29	0.5
1	4	D	2320	MEDIUM POSITIONAL	0.29	0.5
1	5	E	2320	MEDIUM POSITIONAL	0.3	0.5
1	6	F	2320	MEDIUM POSITIONAL	0.26	0.5
1	7	G	2320	MEDIUM POSITIONAL	0.26	0.5
1	8	J	2320	MEDIUM POSITIONAL	0.27	0.5
1	1	A	2320	MEDIUM THERMAL	1.64	2
1	2	B	2320	MEDIUM THERMAL	1.67	2
1	3	C	2320	MEDIUM THERMAL	1.36	2
1	4	D	2320	MEDIUM THERMAL	1.27	2
1	5	E	2320	MEDIUM THERMAL	1.2	2
1	6	F	2320	MEDIUM THERMAL	1.43	2
1	7	G	2320	MEDIUM THERMAL	1.42	2
1	8	J	2320	MEDIUM THERMAL	1.4	2
2	1	H	1164	MEDIUM POSITIONAL	0.26	0.5
2	1	H	1164	MEDIUM THERMAL	2.05	2

LS refinement shell

Resolution: 2.679→2.749 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.351	440	-
R_work	0.296	8358	-
obs	-	-	82.01 %

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	0.3095	0.0852	-0.1008	0.0241	-0.0268	0.0357	-0.0041	0.0092	-0.0089	-0.0044	0.0009	-0.0018	-0.0023	0.0045	0.0033	0.0283	0.0082	-0.0014	0.0292	0.0071	0.0026	93.5488	59.9087	-13.5367
2	3.5437	0.2063	-1.0213	0.5703	0.1056	1.4363	-0.0029	-0.0627	-0.0772	0.0993	-0.0985	0.0727	0.0085	0.0247	0.1014	0.0362	-0.0108	0.026	0.0204	-0.005	0.0252	79.6388	53.1585	-1.1606
3	0.3635	-0.0208	0.0231	0.1639	0.0688	0.0318	-0.0327	-0.0672	-0.0207	0.0068	0.0204	0.028	0.0004	0.0027	0.0123	0.0139	0.014	0.0017	0.0197	0.0064	0.0064	101.5885	62.0531	-11.2019
4	1.0248	-0.628	-0.3316	1.6785	-0.2972	0.301	0.0158	-0.0247	0.1224	-0.1102	0.0003	-0.1324	0.0324	0.0136	-0.0161	0.0258	0.0023	-0.01	0.0009	-0.0037	0.0323	109.2658	76.9103	-19.3001
5	1.5642	-1.4111	0.1988	2.5401	-1.348	1.1045	0.0739	0.0131	0.2224	0.0642	-0.0487	-0.1369	-0.1129	0.0432	-0.0252	0.032	-0.0157	0.0131	0.0106	0.0022	0.0355	112.5711	73.336	-27.1886
6	0.2585	0.3961	-0.1389	1.0235	-0.2518	0.0785	0.0054	-0.017	0.0098	-0.0271	0.0037	0.0468	0.0028	0.0072	-0.0091	0.0311	-0.0014	0.0037	0.0237	-0.0248	0.0395	45.5621	31.8916	-8.1679
7	0.2071	-0.3193	-0.0882	2.2177	-0.5806	0.417	0.0057	0.0009	0.0296	0.0758	-0.0096	-0.053	-0.0104	0.0375	0.0039	0.0214	0.0034	0.023	0.019	-0.0086	0.0445	55.0553	43.2922	-11.2057
8	4.6098	0.1933	0.7784	1.6387	2.9317	6.8029	-0.1544	0.2781	0.0415	-0.1751	0.0342	0.1029	-0.2089	-0.2046	0.1202	0.0319	-0.0334	-0.0173	0.0703	0.0169	0.0099	54.7717	53.0556	-16.6263
9	0.0402	-0.0774	-0.0232	0.776	-0.1191	0.0988	0.0099	-0.0008	0.0041	-0.0856	0.0295	0.0863	0.0377	-0.004	-0.0394	0.0262	-0.0036	-0.0135	0.0262	-0.029	0.0604	40.8062	23.2774	-10.6518
10	1.2677	1.211	-0.6981	2.4998	0.8769	2.1668	0.0168	-0.0562	-0.0221	0.361	-0.3205	0.2357	0.4243	-0.2874	0.3036	0.1387	-0.0704	0.0311	0.0604	-0.0551	0.0801	35.3396	8.8442	-0.2818
11	0.4445	0.1446	-0.4071	0.4367	0.2423	0.7381	0.0197	0.0377	0.1341	0.0287	0.0401	0.1179	0.0031	0.0009	-0.0598	0.0182	0.0163	-0.0047	0.0219	-0.0008	0.0742	78.2747	74.7929	-22.3147
12	0.1845	-0.3824	0.6613	1.1305	-1.021	3.2176	-0.0751	0.0054	0.0818	0.1298	-0.0258	-0.1184	-0.3509	0.151	0.1009	0.0406	-0.0241	0.0038	0.0428	-0.0707	0.1646	85.4587	84.2927	1.8209
13	0.5533	-0.7789	1.0359	1.3082	-1.2692	2.1547	-0.0343	0.0738	0.0683	0.0836	-0.1226	-0.0105	-0.0419	0.1604	0.1569	0.0469	-0.002	0.0276	0.0524	-0.0344	0.0873	84.2506	76.3863	0.2738
14	4.6486	0.1816	2.1541	1.0768	-1.4747	3.3679	-0.0293	-0.3244	-0.1725	0.1404	0.0755	-0.0045	-0.1267	-0.254	-0.0462	0.1144	0.0221	0.0435	0.0658	-0.0213	0.0638	81.3529	80.1997	4.9171
15	0.4858	0.0085	-0.0606	0.1009	0.0265	0.7021	-0.0072	0.0626	0.1311	-0.0092	-0.0003	0.0825	-0.0188	-0.0634	0.0075	0.0024	0.0007	-0.0096	0.0125	0.0153	0.0992	71.5955	73.0483	-23.1047
16	1.3006	-0.0047	0.1488	0.4939	0.1893	0.7773	-0.0571	0.0724	-0.0175	-0.0081	0.0145	0.0362	-0.0152	-0.0687	0.0426	0.0148	-0.0128	0.0027	0.0401	-0.0165	0.0113	113.614	47.4745	-55.9795
17	0.7421	0.8946	1.0877	1.0814	1.2933	1.8236	-0.2804	0.2033	0.0388	-0.3214	0.2202	0.0486	-0.3401	0.1852	0.0602	0.1034	-0.0754	-0.0137	0.2582	-0.0334	0.0116	119.6562	44.3833	-80.8641
18	0.2428	0.5335	0.4473	1.4132	0.7611	1.4487	-0.035	0.1149	-0.0762	-0.0244	0.0995	-0.1374	-0.036	0.1899	-0.0645	0.0193	-0.0623	0.0299	0.2053	-0.0955	0.0557	121.699	39.4323	-76.2529
19	0.5494	0.266	0.2043	0.2099	0.2572	0.3873	-0.0165	0.0589	-0.0571	-0.004	0.0323	-0.0268	-0.0048	0.0247	-0.0159	0.023	0.0004	-0.0032	0.0219	-0.0154	0.0122	119.2955	46.3663	-56.9542
20	0.6822	0.0677	-0.0983	0.7728	0.8703	1.0253	0.0525	-0.0187	-0.0069	0.0707	-0.0989	0.0365	0.0684	-0.1123	0.0464	0.0095	-0.0108	0.0031	0.0206	-0.0083	0.0037	112.8092	51.1002	-40.5006
21	0.4245	-0.0859	-0.2715	1.0826	-0.3471	0.3409	-0.0283	-0.0473	0.0702	0.0745	0.05	0.0172	0.0017	-0.0061	-0.0218	0.0158	-0.0008	0.0097	0.0413	-0.0551	0.0816	33.9595	45.3845	7.0229
22	0.2595	0.0185	-0.0809	0.0118	-0.0808	1.4632	-0.0084	0.0003	0.1031	-0.0162	-0.0028	0.0262	0.0992	-0.1144	0.0112	0.0249	0.0047	-0.0339	0.0176	-0.0272	0.1105	28.0258	46.1229	-17.1263
23	1.5671	0.4119	-0.1681	1.5771	1.408	1.4541	-0.0798	0.0296	0.1214	-0.2259	0.0868	0.0381	-0.196	0.0754	-0.007	0.0446	-0.0046	-0.0184	0.0111	-0.0049	0.0204	27.3488	50.6488	-20.8423
24	0.2115	-0.1101	-0.0315	0.3019	-0.0965	0.5051	0.0101	-0.0756	0.0938	0.0295	0.0405	0.0655	-0.0306	0.013	-0.0506	0.0085	0.0002	0.0165	0.0314	-0.0372	0.0994	34.5425	51.4698	6.1627
25	0.2162	-0.0002	-0.1576	1.0427	-0.0618	1.3084	-0.0835	-0.1522	0.0926	0.1247	-0.0155	0.016	0.01	0.0138	0.099	0.0575	0.0583	-0.0315	0.1157	-0.0804	0.0701	39.9921	47.2716	19.7765
26	1.2246	0.2548	0.883	0.8101	0.3707	0.7232	0.0286	-0.0982	0.0479	-0.0409	-0.0715	0.0883	0.0605	-0.0939	0.0429	0.071	-0.023	-0.0082	0.0577	-0.0435	0.0443	94.6269	37.3587	-65.673
27	2.9392	-0.7001	0.1425	0.2054	0.0831	0.4502	0.0413	-0.2496	-0.2612	0.0692	0.0485	0.0093	0.2861	-0.1142	-0.0898	0.1844	-0.0626	-0.0689	0.0692	-0.0163	0.1695	111.9592	22.1249	-58.4475
28	4.9507	0.1247	0.8857	1.9693	-1.1904	1.1155	0.4587	0.1675	-0.6305	-0.1724	-0.039	0.1097	0.3309	0.0244	-0.4197	0.1663	-0.0113	-0.1833	0.021	-0.0194	0.3358	114.4379	17.7401	-63.0773
29	1.2214	0.4654	0.7331	0.4605	0.524	0.6532	0.046	-0.0561	-0.0337	0.0194	-0.0856	0.0531	0.0361	-0.097	0.0395	0.0279	-0.028	0.0051	0.0657	-0.044	0.0436	93.2739	34.2075	-69.7693
30	2.1251	-0.2936	1.3726	1.6048	0.7079	4.7322	-0.1406	-0.0902	0.4447	-0.0501	-0.0218	0.1483	0.085	-0.3505	0.1625	0.0288	0.0006	-0.0661	0.0768	-0.0562	0.1951	84.7679	46.6216	-71.9253
31	1.1723	0.0778	-0.0053	0.1977	0.0788	0.6866	-0.0682	0.1083	-0.161	0.0123	0.0163	-0.0241	-0.0198	0.0747	0.052	0.0498	-0.0336	0.038	0.0892	-0.0827	0.105	71.0585	-13.7304	-40.3415
32	0.2884	1.0054	-0.4912	5.2939	-0.4552	1.7208	-0.0077	0.0029	0.0374	0.2896	0.1873	-0.0381	0.239	0.1171	-0.1796	0.061	0.0112	-0.0127	0.1221	-0.1116	0.1076	89.1223	-1.4783	-26.4062
33	0.4797	0.2866	0.2342	3.2018	0.5892	0.2434	0.035	0.0918	-0.0927	0.0194	0.0033	-0.0212	0.02	0.1023	-0.0383	0.0164	-0.0185	0.0258	0.1479	-0.0862	0.0923	86.2629	-0.2584	-32.3752
34	3.0894	-4.4733	-1.096	6.5561	2.1241	8.9569	-0.0859	0.0107	0.165	0.0686	0.0602	-0.2989	-0.2929	0.0804	0.0257	0.0385	-0.0559	0.0398	0.1154	-0.1024	0.1037	88.8782	8.3969	-28.9728
35	0.5108	-0.2203	-0.244	0.5825	0.3117	0.22	-0.0635	0.1736	-0.2043	-0.0829	0.026	-0.0025	-0.002	-0.0072	0.0376	0.0459	-0.0144	0.0266	0.1466	-0.1304	0.1252	71.1394	-16.2791	-46.8472
36	0.5475	0.1552	0.207	0.5179	-0.2674	0.6552	0.0495	0.1171	-0.0647	-0.0812	-0.0717	-0.1343	0.1081	0.1705	0.0221	0.0616	0.0427	-0.0012	0.0729	0.0338	0.1084	99.65	86.9668	-51.9868
37	1.388	-3.5442	-0.4094	9.1458	1.1277	0.1916	0.1761	-0.0023	0.053	-0.5083	-0.1148	-0.1866	-0.0947	-0.1037	-0.0613	0.1321	0.0452	0.0307	0.1577	0.0616	0.0913	111.8004	69.9744	-64.9061
38	5.1368	0.3427	-2.4337	3.1134	1.4046	2.0058	-0.0317	0.0348	-0.0004	-0.2624	0.0777	-0.2114	-0.0049	0.0963	-0.0461	0.2326	0.1413	0.0826	0.1132	0.0628	0.0869	100.4636	85.2754	-68.9334
39	0.4111	0.0143	0.3637	0.266	0.4109	1.4948	0.0078	0.0167	0.0011	-0.102	-0.0179	-0.1014	-0.049	0.1768	0.01	0.0781	0.0274	0.0291	0.0697	0.0792	0.1466	102.6967	94.8619	-45.2351
40	1.9132	0.6583	-0.3335	7.6906	-0.2011	3.0498	-0.2194	-0.0492	0.2685	0.2871	0.0541	0.7202	-0.3071	-0.0794	0.1652	0.0826	0.0131	-0.0309	0.0373	0.0232	0.1351	98.4901	104.3303	-30.1005
41	0.4976	0.0655	-0.0701	1.308	-0.5909	1.8788	-0.0761	0.0012	0.1988	-0.0715	0.0283	0.0826	-0.1278	-0.2046	0.0478	0.0801	0.0024	-0.0931	0.1327	-0.047	0.1661	15.7465	-16.9529	-17.6216
42	1.3177	0.5511	-0.8671	1.2575	-0.7872	2.4063	-0.0719	0.1636	0.2558	-0.2125	0.2157	-0.2419	0.1025	0.4937	-0.1438	0.2127	-0.0613	-0.0494	0.322	-0.0481	0.2361	29.1827	-13.3826	-38.6806
43	1.7664	0.1493	0.6831	0.0218	0.0528	0.2676	-0.1814	0.2572	0.3215	-0.0509	0.0632	0.0405	-0.0554	0.0796	0.1182	0.2247	-0.0838	-0.1484	0.2589	0.0167	0.2019	26.2386	-6.6664	-37.7568
44	5.9148	-5.5271	-2.7268	10.3732	9.2067	9.7722	0.287	0.2404	0.3382	-0.0995	-0.1066	-0.3616	0.0675	0.0212	-0.1804	0.0356	0.0012	-0.0318	0.0792	-0.0051	0.1825	36.7745	-6.5291	-40.5723
45	0.9788	-0.2392	-0.4998	0.7794	-0.0184	2.1839	-0.0401	0.0437	0.0824	0.0887	0.0815	0.1843	-0.1481	-0.2873	-0.0414	0.0947	0.0501	-0.0835	0.1141	-0.0418	0.2235	10.408	-16.2884	-15.9382
46	0.2657	-0.1151	-0.1174	0.9099	0.612	0.7391	0.0044	0.0367	-0.0464	-0.0317	0.0107	0.0373	-0.0475	0.0032	-0.0151	0.0703	-0.0117	0.0294	0.0191	-0.0221	0.0376	60.1043	0.0174	-26.0735
47	4.4165	0.7799	-0.735	0.1612	-0.2537	0.9964	-0.014	0.1548	-0.0308	-0.0179	0.0158	0.0037	-0.0477	-0.0962	-0.0018	0.1861	0.0089	-0.0029	0.0681	-0.0415	0.0287	63.4501	13.6281	-47.8511
48	0.0326	-0.0029	-0.0943	0.1718	-0.1038	0.5543	0.0564	-0.0055	0.0216	-0.0734	0.0115	0.0232	-0.101	0.0107	-0.0679	0.1505	-0.0191	0.041	0.0073	-0.0077	0.0268	68.0686	12.592	-42.0338
49	0.1799	-0.1041	-0.189	0.0734	0.1434	0.293	0.0209	0.0365	-0.0164	-0.0312	-0.0098	-0.0042	-0.0636	-0.0148	-0.0111	0.0662	-0.0092	0.0247	0.0221	-0.0198	0.0228	62.0997	7.2629	-28.0138
50	1.1017	0.0501	-0.5393	0.4186	0.3069	0.6769	-0.0568	-0.074	-0.0597	-0.0121	-0.009	0.0067	0.1201	0.0612	0.0658	0.0761	0.0173	0.0319	0.0176	-0.0005	0.0244	56.3187	-6.0343	-11.9285

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	223 - 331
2	X-RAY DIFFRACTION	2	A	332 - 382
3	X-RAY DIFFRACTION	3	A	383 - 474
4	X-RAY DIFFRACTION	4	A	475 - 513
5	X-RAY DIFFRACTION	5	A	514 - 531
6	X-RAY DIFFRACTION	6	B	224 - 304
7	X-RAY DIFFRACTION	7	B	305 - 365
8	X-RAY DIFFRACTION	8	B	366 - 382
9	X-RAY DIFFRACTION	9	B	383 - 515
10	X-RAY DIFFRACTION	10	B	516 - 531
11	X-RAY DIFFRACTION	11	C	221 - 286
12	X-RAY DIFFRACTION	12	C	287 - 315
13	X-RAY DIFFRACTION	13	C	316 - 351
14	X-RAY DIFFRACTION	14	C	352 - 382
15	X-RAY DIFFRACTION	15	C	383 - 531
16	X-RAY DIFFRACTION	16	D	225 - 286
17	X-RAY DIFFRACTION	17	D	287 - 315
18	X-RAY DIFFRACTION	18	D	316 - 375
19	X-RAY DIFFRACTION	19	D	376 - 483
20	X-RAY DIFFRACTION	20	D	484 - 531
21	X-RAY DIFFRACTION	21	E	222 - 279
22	X-RAY DIFFRACTION	22	E	280 - 352
23	X-RAY DIFFRACTION	23	E	353 - 382
24	X-RAY DIFFRACTION	24	E	383 - 503
25	X-RAY DIFFRACTION	25	E	504 - 530
26	X-RAY DIFFRACTION	26	F	224 - 279
27	X-RAY DIFFRACTION	27	F	280 - 345
28	X-RAY DIFFRACTION	28	F	346 - 382
29	X-RAY DIFFRACTION	29	F	383 - 503
30	X-RAY DIFFRACTION	30	F	504 - 531
31	X-RAY DIFFRACTION	31	G	224 - 286
32	X-RAY DIFFRACTION	32	G	287 - 315
33	X-RAY DIFFRACTION	33	G	316 - 365
34	X-RAY DIFFRACTION	34	G	366 - 382
35	X-RAY DIFFRACTION	35	G	383 - 531
36	X-RAY DIFFRACTION	36	H	221 - 331
37	X-RAY DIFFRACTION	37	H	332 - 348
38	X-RAY DIFFRACTION	38	H	349 - 374
39	X-RAY DIFFRACTION	39	H	375 - 516
40	X-RAY DIFFRACTION	40	H	517 - 531
41	X-RAY DIFFRACTION	41	I	221 - 279
42	X-RAY DIFFRACTION	42	I	280 - 316
43	X-RAY DIFFRACTION	43	I	317 - 374
44	X-RAY DIFFRACTION	44	I	375 - 382
45	X-RAY DIFFRACTION	45	I	383 - 530
46	X-RAY DIFFRACTION	46	J	225 - 286
47	X-RAY DIFFRACTION	47	J	287 - 315
48	X-RAY DIFFRACTION	48	J	316 - 358
49	X-RAY DIFFRACTION	49	J	359 - 483
50	X-RAY DIFFRACTION	50	J	484 - 531

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