PDB-4u61: Trichodysplasia spinulosa-associated polyomavirus (TSPyV) VP1 in ...

ID or keywords:

Entry

Database: PDB / ID: 4u61

Title

Trichodysplasia spinulosa-associated polyomavirus (TSPyV) VP1 in complex with 6'-sialyllactose

Components

Structural protein VP1

Keywords

VIRAL PROTEIN / viral coat protein / jelly-roll fold / glycan binding

Function / homology

Function and homology information

T=7 icosahedral viral capsid / endocytosis involved in viral entry into host cell / virion attachment to host cell / host cell nucleus / structural molecule activity / metal ion binding
Similarity search - Function

Biological species

Trichodysplasia spinulosa-associated polyomavirus

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.65 Å

Authors

Stroh, L.J. / Stehle, T.

Citation

Journal: Plos Pathog. / Year: 2015
Title: Trichodysplasia spinulosa-Associated Polyomavirus Uses a Displaced Binding Site on VP1 to Engage Sialylated Glycolipids.
Authors: Stroh, L.J. / Gee, G.V. / Blaum, B.S. / Dugan, A.S. / Feltkamp, M.C. / Atwood, W.J. / Stehle, T.

History

Deposition	Jul 26, 2014	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Aug 5, 2015	Provider: repository / Type: Initial release
Revision 1.1	Sep 2, 2015	Group: Database references
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 / pdbx_struct_mod_residue / struct_asym / struct_conn / struct_site / struct_site_gen Item: _atom_site.auth_asym_id / _atom_site.auth_seq_id ..._atom_site.auth_asym_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_entity_id / _chem_comp.name / _chem_comp.type / _entity.formula_weight / _entity.pdbx_description / _entity.pdbx_number_of_molecules / _entity.src_method / _entity.type / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_mod_residue.auth_asym_id / _pdbx_struct_mod_residue.auth_seq_id / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / 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_conn Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4u61.cif.gz	1 MB	Display	PDBx/mmCIF format
PDB format	pdb4u61.ent.gz	879 KB	Display	PDB format
PDBx/mmJSON format	4u61.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4u61_validation.pdf.gz	3.1 MB	Display	wwPDB validaton report
Full document	4u61_full_validation.pdf.gz	3.1 MB	Display
Data in XML	4u61_validation.xml.gz	114.3 KB	Display
Data in CIF	4u61_validation.cif.gz	165.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/u6/4u61 ftp://data.pdbj.org/pub/pdb/validation_reports/u6/4u61	HTTPS FTP

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Related structure data

Related structure data	4u5zSC 4u60C 4u62C C: citing same article (ref.) S: Starting model for refinement
Similar structure data	6hku-2 4fmi-1 4u60-d 6hkv-1 6y64-1 6hkv-2 3nxd-d 4u62-1 4fmi-4 6y64-2 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#47 - Nov 2003 Simian Virus 40 similarity (4) #221 - May 2018 Human Papillomavirus and Vaccines similarity (1) #200 - Aug 2016 Quasisymmetry in Icosahedral Viruses similarity (5) #113 - May 2009 Influenza Neuraminidase similarity (1)

Deposited unit

A: Structural protein VP1

B: Structural protein VP1

C: Structural protein VP1

D: Structural protein VP1

E: Structural protein VP1

F: Structural protein VP1

G: Structural protein VP1

H: Structural protein VP1

I: Structural protein VP1

J: Structural protein VP1

hetero molecules

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

1

A: Structural protein VP1

B: Structural protein VP1

C: Structural protein VP1

D: Structural protein VP1

E: Structural protein VP1

hetero molecules

defined by author&software
157 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

F: Structural protein VP1

G: Structural protein VP1

H: Structural protein VP1

I: Structural protein VP1

J: Structural protein VP1

hetero molecules

defined by author&software
156 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	139.560, 146.350, 151.540
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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	H
9	1	I
10	1	J

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Refine code	Auth asym-ID	Auth seq-ID
1	1	1	5	A	45 - 102
2	1	1	5	B	45 - 102
3	1	1	5	C	45 - 102
4	1	1	5	D	45 - 102
5	1	1	5	E	45 - 102
6	1	1	5	F	45 - 102
7	1	1	5	G	45 - 102
8	1	1	5	H	45 - 102
9	1	1	5	I	45 - 102
10	1	1	5	J	45 - 102
1	2	1	5	A	109 - 187
2	2	1	5	B	109 - 187
3	2	1	5	C	109 - 187
4	2	1	5	D	109 - 187
5	2	1	5	E	109 - 187
6	2	1	5	F	109 - 187
7	2	1	5	G	109 - 187
8	2	1	5	H	109 - 187
9	2	1	5	I	109 - 187
10	2	1	5	J	109 - 187
1	3	1	5	A	187 - 304
2	3	1	5	B	187 - 304
3	3	1	5	C	187 - 304
4	3	1	5	D	187 - 304
5	3	1	5	E	187 - 304
6	3	1	5	F	187 - 304
7	3	1	5	G	187 - 304
8	3	1	5	H	187 - 304
9	3	1	5	I	187 - 304
10	3	1	5	J	187 - 304

NCS oper:

ID	Code	Matrix	Vector
1	given	(1), (1), (1)
2	given	(0.982058, -0.026565, -0.186701), (0.185385, 0.317491, 0.929963), (0.034571, -0.947889, 0.31672)	-5.45419, 31.95237, -14.98005
3	given	(0.955835, 0.127503, -0.264805), (0.26095, -0.7827, 0.565053), (-0.135217, -0.609199, -0.781405)	-9.02098, 27.23359, -50.22573
4	given	(0.957375, 0.263835, -0.117577), (0.142265, -0.784957, -0.602995), (-0.251384, 0.560565, -0.789033)	-5.16518, -7.90813, -56.7403
5	given	(0.982735, 0.177888, 0.050865), (-0.009612, 0.323636, -0.946133), (-0.184767, 0.929309, 0.319758)	0.16991, -24.21254, -25.73446
6	given	(0.999267, -0.038268, 0.000736), (0.007778, 0.184194, -0.982859), (0.037477, 0.982145, 0.184356)	-69.19619, -25.18336, -28.6722
7	given	(0.973399, -0.22908, -0.004204), (0.226253, 0.963955, -0.140005), (0.036125, 0.13533, 0.990142)	-67.34513, -15.70467, -2.56298
8	given	(0.942924, -0.275163, -0.187565), (0.28781, 0.390051, 0.874658), (-0.167513, -0.878718, 0.446983)	-70.79044, 11.96878, -3.35908
9	given	(0.952781, -0.105868, -0.284606), (0.112681, -0.747073, 0.655122), (-0.281978, -0.656258, -0.699867)	-74.57027, 19.30143, -30.56475
10	given	(0.985396, 0.03571, -0.166492), (-0.051387, -0.869811, -0.490701), (-0.162339, 0.49209, -0.855274)	-73.59766, -4.0417, -45.81551

#1: Protein

Structural protein VP1

Mass: 30994.908 Da / Num. of mol.: 10 / Fragment: UNP residues 31-304
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Trichodysplasia spinulosa-associated polyomavirus
Gene: VP1 / Plasmid: pET28b / Production host:

Escherichia coli BL21(DE3) (bacteria) / References: UniProt: E2ESL7

#2: Polysaccharide

N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose

Type: oligosaccharide / Mass: 471.411 Da / Num. of mol.: 1 / Source method: obtained synthetically

Descriptor	Type	Program
DNeup5Aca2-6DGalpb1-ROH	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/2,2,1/[a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2/a6-b2	WURCS	PDB2Glycan 1.1.0
[][b-D-Galp]{[(6+2)][a-D-Neup5Ac]{}}	LINUCS	PDB-CARE

#3: Sugar

ChemComp-SIA / N-acetyl-alpha-neuraminic acid / N-acetylneuraminic acid / sialic acid / alpha-sialic acid / O-SIALIC ACID

Type: D-saccharide, alpha linking / Mass: 309.270 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₁₁H₁₉NO₉

Identifier	Type	Program
DNeup5Aca	CONDENSED IUPAC CARBOHYDRATE SYMBOL	GMML 1.0
N-acetyl-a-D-neuraminic acid	COMMON NAME	GMML 1.0
a-D-Neup5Ac	IUPAC CARBOHYDRATE SYMBOL	PDB-CARE 1.0
Neu5Ac	SNFG CARBOHYDRATE SYMBOL	GMML 1.0

#4: Chemical

ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL

Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₃H₈O₃

#5: Water

ChemComp-HOH / water

Mass: 18.015 Da / Num. of mol.: 2267 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 2.5 Å³/Da / Density % sol: 50.73 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 5 Details: 100 mM Na-malonate pH 5.0, 10% PEG 3350, 10 mM 6'-sialyllactose

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jul 3, 2011
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 1.65→30 Å / Num. obs: 368928 / % possible obs: 99.7 % / Redundancy: 9.3 % / B_iso Wilson estimate: 27.3 Å² / Net I/σ(I): 15.8
Reflection shell	Resolution: 1.65→1.69 Å / Redundancy: 8.3 % / Mean I/σ(I) obs: 2.3 / % possible all: 100

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0049	refinement
Coot		model building
XDS		data reduction
PHASER		phasing
XSCALE		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4U5Z

4u5z

Resolution: 1.65→30 Å / Cor.coef. F_o:F_c: 0.968 / Cor.coef. F_o:F_c free: 0.961 / SU B: 3.515 / SU ML: 0.06 / Cross valid method: THROUGHOUT / ESU R: 0.083 / ESU R Free: 0.08 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.18449	18570	5 %	RANDOM
R_work	0.16463	-	-	-
obs	0.16564	350356	99.74 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 23.641 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.07 Å²	-0 Å²	0 Å²
2-	-	-0.96 Å²	0 Å²
3-	-	-	0.9 Å²

Refinement step

Cycle: 1 / Resolution: 1.65→30 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	20655	0	182	2267	23104

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.008	0.02	21373
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	19804
X-RAY DIFFRACTION	r_angle_refined_deg	1.309	1.978	29112
X-RAY DIFFRACTION	r_angle_other_deg	0.726	3	45735
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.092	5	2688
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.565	24.919	929
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	11.458	15	3485
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.798	15	96
X-RAY DIFFRACTION	r_chiral_restr	0.077	0.2	3306
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.021	24315
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	4681
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	0.634	1.317	10712
X-RAY DIFFRACTION	r_mcbond_other	0.634	1.317	10711
X-RAY DIFFRACTION	r_mcangle_it	1.039	1.972	13371
X-RAY DIFFRACTION	r_mcangle_other	1.039	1.972	13372
X-RAY DIFFRACTION	r_scbond_it	1.089	1.477	10661
X-RAY DIFFRACTION	r_scbond_other	1.089	1.477	10661
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	1.712	2.17	15728
X-RAY DIFFRACTION	r_long_range_B_refined	5.269	12.238	25297
X-RAY DIFFRACTION	r_long_range_B_other	5.269	12.238	25297
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Dom-ID: 1 / Ens-ID: 1 / Refine-ID: X-RAY DIFFRACTION

Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
A	1450	medium positional	0.18	0.5
B	1450	medium positional	0.15	0.5
C	1450	medium positional	0.24	0.5
D	1450	medium positional	0.16	0.5
E	1450	medium positional	0.22	0.5
F	1450	medium positional	0.12	0.5
G	1450	medium positional	0.4	0.5
H	1450	medium positional	0.1	0.5
I	1450	medium positional	0.19	0.5
J	1450	medium positional	0.1	0.5
A	2167	loose positional	0.46	5
B	2167	loose positional	0.32	5
C	2167	loose positional	0.39	5
D	2167	loose positional	0.41	5
E	2167	loose positional	0.61	5
F	2167	loose positional	0.43	5
G	2167	loose positional	0.57	5
H	2167	loose positional	0.35	5
I	2167	loose positional	0.48	5
J	2167	loose positional	0.45	5
A	1450	medium thermal	0.86	2
B	1450	medium thermal	0.79	2
C	1450	medium thermal	1.51	2
D	1450	medium thermal	0.85	2
E	1450	medium thermal	0.94	2
F	1450	medium thermal	0.83	2
G	1450	medium thermal	1.19	2
H	1450	medium thermal	1.06	2
I	1450	medium thermal	1.04	2
J	1450	medium thermal	0.7	2
A	2167	loose thermal	1.13	10
B	2167	loose thermal	1.11	10
C	2167	loose thermal	1.65	10
D	2167	loose thermal	1.06	10
E	2167	loose thermal	1.15	10
F	2167	loose thermal	1.1	10
G	2167	loose thermal	1.21	10
H	2167	loose thermal	1.19	10
I	2167	loose thermal	1.42	10
J	2167	loose thermal	1.01	10

LS refinement shell

Resolution: 1.65→1.693 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.26	1343	-
R_work	0.245	25674	-
obs	-	-	99.93 %

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	6.6365	4.3815	0.2839	4.4902	0.5056	1.8717	0.0597	-0.1234	-0.4563	-0.087	-0.0286	-0.6399	-0.0682	0.31	-0.0311	0.0602	0.008	-0.0157	0.2505	0.0418	0.147	10.9813	1.529	-2.8152
2	1.9579	-0.1034	-0.0804	1.2742	-0.2176	1.1764	-0.0361	-0.2364	-0.1629	0.2244	0.0152	-0.0009	0.0246	0.0072	0.0209	0.0436	-0.0004	0.0023	0.0764	0.0172	0.0139	-20.55	-1.698	2.0127
3	0.4566	-0.0653	-0.0177	0.6783	0.0752	0.5778	-0.0067	-0.0557	-0.001	0.0815	-0.0011	-0.0247	-0.0297	0.0102	0.0078	0.0189	-0.0098	-0.0012	0.0576	0.014	0.0093	-16.1034	4.0189	-4.96
4	4.2208	0.5746	0.8395	0.7965	0.1078	0.9403	0.0551	-0.1634	-0.0081	0.0772	-0.0516	-0.0962	-0.041	0.0913	-0.0034	0.0163	-0.0023	-0.0051	0.049	0.012	0.0157	-7.2508	0.5024	-5.0787
5	2.4748	0.2638	-0.1806	0.8307	0.0503	0.7777	0.0223	-0.0205	-0.2589	0.0401	0.0152	-0.117	0.1202	0.108	-0.0374	0.0472	0.0209	-0.0201	0.0323	0.0068	0.0536	-9.377	-24.2081	-24.8484
6	0.1021	0.0467	0.3026	0.2177	-0.0975	1.4534	0.0295	-0.0469	-0.0251	0.0403	0.025	0.0712	0.0779	-0.1711	-0.0545	0.0157	-0.0008	0.011	0.0492	0.031	0.1006	-24.987	-16.2516	-25.2251
7	0.6983	-0.1012	-0.1681	0.3658	0.2271	1.4687	0.0091	-0.0815	-0.0446	0.0801	0.0311	-0.0107	0.1697	0.0645	-0.0402	0.0323	0.0033	-0.0154	0.0321	0.0104	0.0456	-13.9088	-17.7513	-16.0041
8	4.5085	-0.722	-0.021	0.842	-0.0165	0.7823	0.0655	-0.0807	-0.1483	0.0371	-0.0205	-0.0913	0.0651	0.1045	-0.045	0.0187	0.0029	-0.0085	0.0175	-0.0001	0.0293	-7.7096	-19.1084	-26.0201
9	0.6529	-0.3105	0.1821	1.2929	-0.18	1.1316	0.0813	0.2694	-0.0755	-0.1648	-0.0409	-0.1455	0.0222	0.0159	-0.0404	0.0361	0.0215	0.0044	0.1204	-0.0416	0.0426	-18.4235	-7.546	-54.4079
10	1.5044	-0.1455	-0.1716	0.7467	-0.0655	0.5839	0.0362	0.1257	-0.0808	-0.2367	-0.061	-0.1396	0.0634	0.0648	0.0248	0.0812	0.0193	0.0423	0.031	0.0071	0.0363	-11.9456	-7.4139	-54.9886
11	1.7654	-1.6049	-0.3052	7.1047	1.7571	4.4886	-0.0543	-0.1306	-0.0702	0.1866	-0.0335	0.3934	0.1152	-0.4739	0.0878	0.0207	-0.0023	-0.013	0.0796	-0.0071	0.0963	-41.4523	7.9931	-39.9499
12	0.7307	0.3098	-0.3082	1.2017	-0.2973	0.7051	0.0154	-0.0027	-0.0587	-0.0894	-0.0352	-0.1142	0.0566	0.0529	0.0198	0.0142	0.0112	0.0024	0.0197	-0.0081	0.019	-16.2624	-12.0153	-47.1908
13	3.6714	0.0003	-0.6718	1.2162	0.1343	0.8969	0.0317	0.1328	0.2079	-0.1326	-0.0002	-0.2065	-0.1594	0.1572	-0.0315	0.0968	-0.007	0.0176	0.0594	0.0128	0.0615	-14.749	28.1236	-46.4109
14	3.0949	0.6081	0.1366	1.1135	0.0883	0.9932	-0.0341	0.2136	0.1619	-0.2234	0.0378	-0.094	-0.108	0.0469	-0.0037	0.0876	0.0134	0.021	0.027	0.0081	0.0392	-19.7063	22.1237	-50.1914
15	0.1289	-0.2077	-0.0104	0.5278	0.4554	1.1008	0.0213	-0.0164	-0.0115	-0.0521	-0.0244	0.0528	-0.0375	-0.1545	0.0031	0.0128	0.0054	-0.0055	0.0399	0.0208	0.0611	-30.0093	16.6861	-39.8678
16	0.6304	0.3411	0.0679	1.0846	0.4129	1.0009	0.0185	0.0361	0.0272	-0.1558	0.0232	-0.1124	-0.1173	0.1042	-0.0417	0.0425	0.0028	0.0222	0.025	0.0094	0.0431	-18.2851	17.4056	-48.1996
17	6.7117	2.3357	-4.0313	3.5432	-1.8542	3.8255	0.08	-0.262	0.1193	-0.095	-0.1397	-0.5247	0.028	0.5231	0.0597	0.1684	-0.0738	-0.0394	0.2176	-0.0279	0.2551	6.0679	31.9311	-16.4349
18	0.7837	-0.0095	-0.296	0.7735	-0.3548	0.8192	0.0542	-0.1373	0.1741	0.1064	-0.0601	-0.0233	-0.2056	0.0155	0.0059	0.0732	-0.0002	-0.0047	0.0529	-0.0242	0.0553	-20.8955	25.6833	-13.0871
19	0.2301	-0.1301	0.3273	0.646	-0.4674	0.9428	-0.0174	-0.0395	0.0279	0.0733	-0.0413	-0.0079	-0.1567	0.0018	0.0587	0.0448	-0.0044	0.0042	0.0274	-0.0045	0.0572	-22.217	27.0617	-23.8697
20	3.4807	1.6382	0.2315	1.9193	-0.1388	0.7345	0.054	-0.0101	0.158	0.0491	-0.0764	-0.1413	-0.1674	0.1348	0.0225	0.0524	-0.0249	-0.0012	0.0393	0.0052	0.0575	-11.3804	25.9585	-17.0714
21	8.0132	0.0227	-3.7365	0.5019	-0.2844	2.6086	-0.0787	-0.2897	0.0405	-0.0347	0.0245	-0.1971	0.0163	0.4814	0.0542	0.1186	-0.0373	-0.0524	0.216	-0.0482	0.2259	77.5618	26.8532	-18.8837
22	1.6141	-0.348	0.1071	0.7022	-0.2396	1.1808	-0.0167	-0.1914	0.1896	0.0821	0.0086	-0.0986	-0.218	0.0929	0.0081	0.0739	-0.0082	-0.0454	0.0358	-0.0361	0.1278	55.0454	31.0805	-18.819
23	0.2148	-0.1065	0.0508	0.7405	-0.3952	0.928	-0.0375	-0.0637	0.0676	0.0701	0.0203	-0.022	-0.0879	-0.0184	0.0172	0.0168	0.0125	-0.0278	0.0335	-0.0273	0.1197	50.4317	25.98	-24.6864
24	3.6695	0.6104	-0.1552	0.9576	-0.198	1.1948	0.0244	-0.0442	0.1312	0.0403	-0.0428	-0.1438	-0.1226	0.186	0.0183	0.0408	-0.0018	-0.0473	0.0436	-0.019	0.1049	62.0445	25.0653	-20.4053
25	8.1055	3.0062	-0.1336	2.5614	0.1361	1.4992	-0.0162	0.1378	-0.6038	0.0102	-0.0687	-0.5645	0.0002	0.41	0.0849	0.1514	0.0328	-0.0789	0.2312	0.0636	0.1912	78.3163	-3.159	-2.7759
26	1.8089	-0.5772	0.0921	1.8532	-0.2128	1.1705	-0.0904	-0.271	-0.0031	0.3049	0.0859	0.0225	-0.0507	-0.1439	0.0045	0.0986	0.0333	-0.0116	0.1211	-0.0241	0.0446	48.3681	3.6851	2.4437
27	2.7666	0.8818	0.8928	1.0804	0.2113	1.1183	-0.0201	-0.1062	0.0188	0.1189	-0.0438	-0.0037	-0.013	-0.0294	0.064	0.048	0.0011	-0.0027	0.0529	0.0039	0.0518	53.9902	-1.9192	-8.192
28	1.009	-0.3603	0.2271	1.442	-0.0808	0.8821	-0.0652	-0.0793	0.0514	0.1765	0.0123	-0.141	-0.0894	0.0327	0.053	0.0493	0.0116	-0.0393	0.0678	-0.0076	0.0551	57.2513	8.5178	-4.2245
29	1.5276	-0.0944	-0.1276	1.0769	0.0083	1.2221	-0.0071	-0.1317	-0.188	0.0929	0.047	-0.1221	0.2594	0.1113	-0.0399	0.1149	-0.0085	-0.0357	0.0477	-0.004	0.1315	52.1616	-25.1703	-20.0966
30	2.4406	-1.0372	1.449	0.9652	-0.6374	1.4374	-0.0801	-0.1089	0.0109	0.0797	0.0697	0.0364	0.0415	-0.1097	0.0103	0.0403	-0.0203	-0.0001	0.0292	-0.0071	0.1078	44.9359	-13.6698	-29.4277
31	0.7647	-0.3206	-0.1927	0.6765	0.4327	1.6112	-0.0282	-0.1233	-0.085	0.1488	0.0476	0.0458	0.2302	-0.0879	-0.0194	0.0678	-0.0251	-0.0101	0.0479	0.0131	0.1037	49.1218	-16.5775	-11.2968
32	4.069	-1.3414	0.0807	1.2048	-0.0463	1.0829	0.0068	-0.1151	-0.0505	0.0502	0.0032	-0.1017	0.181	0.121	-0.01	0.0629	0.0039	-0.0169	0.0317	-0.0115	0.0899	56.8114	-20.0339	-23.0762
33	4.5077	-1.2357	-0.3498	1.0284	0.0348	0.623	0.1561	0.3427	0.0434	-0.1829	-0.1437	-0.0061	0.0594	0.0688	-0.0124	0.0916	0.0034	0.0042	0.0586	-0.0047	0.0827	54.1914	-9.5529	-55.5193
34	3.7876	0.2235	-0.6536	0.6152	-0.227	0.8481	0.007	0.3444	-0.137	-0.1213	-0.0603	-0.0316	0.1635	-0.0233	0.0533	0.0796	0.0134	-0.0133	0.0432	-0.0065	0.0797	50.8527	-16.012	-52.0102
35	0.045	-0.0416	0.1008	1.2452	-0.2946	0.2684	0.0028	-0.0403	0.0171	-0.0212	-0.0245	0.1423	0.0127	-0.0926	0.0217	0.02	-0.0096	-0.0054	0.0608	-0.0193	0.1271	39.2443	-4.2381	-43.3358
36	0.6939	0.2784	-0.2844	0.6537	-0.2122	0.6958	0.0183	0.0034	-0.025	-0.0754	-0.0532	-0.0512	0.0913	0.0386	0.0349	0.0313	0.006	-0.0019	0.0215	-0.0016	0.0822	50.6619	-13.3508	-45.5543
37	6.5574	-3.4531	-3.0366	4.6867	2.229	3.916	0.0478	-0.0319	0.2326	-0.2031	0.1571	-0.4674	0.0981	0.4845	-0.2049	0.1253	-0.0229	0.0474	0.1683	0.041	0.2027	75.9815	19.1497	-54.0156
38	0.3466	-0.286	0.0747	0.7601	0.3434	0.7698	0.007	0.0243	0.0898	-0.137	-0.0163	-0.0003	-0.0689	-0.0644	0.0093	0.0418	-0.0002	-0.0119	0.0214	0.0118	0.1086	45.9417	20.1366	-46.3819
39	0.964	0.3153	0.3186	1.1005	0.5217	1.0962	-0.0099	0.0772	0.0172	-0.1927	-0.0084	-0.0399	-0.0295	0.0375	0.0182	0.046	0.0118	0.0087	0.0129	0.0144	0.0955	50.6918	11.521	-51.931
40	4.4356	0.1072	-1.811	0.7203	0.1626	1.7301	0.0498	0.1178	0.1038	-0.143	-0.0085	-0.079	-0.0806	0.0584	-0.0413	0.033	0.0015	0.0007	0.0162	0.0064	0.0979	56.693	19.5583	-47.2464

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	33 - 50
2	X-RAY DIFFRACTION	2	A	51 - 102
3	X-RAY DIFFRACTION	3	A	103 - 249
4	X-RAY DIFFRACTION	4	A	250 - 303
5	X-RAY DIFFRACTION	5	B	33 - 122
6	X-RAY DIFFRACTION	6	B	123 - 180
7	X-RAY DIFFRACTION	7	B	181 - 249
8	X-RAY DIFFRACTION	8	B	250 - 302
9	X-RAY DIFFRACTION	9	C	34 - 81
10	X-RAY DIFFRACTION	10	C	82 - 133
11	X-RAY DIFFRACTION	11	C	134 - 148
12	X-RAY DIFFRACTION	12	C	149 - 303
13	X-RAY DIFFRACTION	13	D	33 - 70
14	X-RAY DIFFRACTION	14	D	71 - 122
15	X-RAY DIFFRACTION	15	D	123 - 180
16	X-RAY DIFFRACTION	16	D	181 - 302
17	X-RAY DIFFRACTION	17	E	32 - 50
18	X-RAY DIFFRACTION	18	E	51 - 140
19	X-RAY DIFFRACTION	19	E	141 - 249
20	X-RAY DIFFRACTION	20	E	250 - 303
21	X-RAY DIFFRACTION	21	F	33 - 53
22	X-RAY DIFFRACTION	22	F	54 - 122
23	X-RAY DIFFRACTION	23	F	123 - 249
24	X-RAY DIFFRACTION	24	F	250 - 302
25	X-RAY DIFFRACTION	25	G	34 - 51
26	X-RAY DIFFRACTION	26	G	52 - 102
27	X-RAY DIFFRACTION	27	G	103 - 162
28	X-RAY DIFFRACTION	28	G	163 - 303
29	X-RAY DIFFRACTION	29	H	33 - 111
30	X-RAY DIFFRACTION	30	H	112 - 162
31	X-RAY DIFFRACTION	31	H	163 - 247
32	X-RAY DIFFRACTION	32	H	248 - 302
33	X-RAY DIFFRACTION	33	I	33 - 70
34	X-RAY DIFFRACTION	34	I	71 - 120
35	X-RAY DIFFRACTION	35	I	121 - 180
36	X-RAY DIFFRACTION	36	I	181 - 303
37	X-RAY DIFFRACTION	37	J	32 - 50
38	X-RAY DIFFRACTION	38	J	51 - 180
39	X-RAY DIFFRACTION	39	J	181 - 253
40	X-RAY DIFFRACTION	40	J	254 - 302

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