PDB-4inh: Structural Basis of Substrate Specificity and Protease Inhibition...

Basic information

• Entry: Database: PDB / ID: 4inh
• Title: Structural Basis of Substrate Specificity and Protease Inhibition in Norwalk Virus

Components

• Genome polyprotein
• peptide inhibitor, syc59

• Keywords: hydrolase/hydrolase inhibitor / protease / hydrolase-hydrolase inhibitor complex

Function / homology

Function:

calicivirin / host cell Golgi membrane / ribonucleoside triphosphate phosphatase activity / nucleoside-triphosphate phosphatase / RNA helicase activity / host cell perinuclear region of cytoplasm / host cell endoplasmic reticulum membrane / RNA-directed RNA polymerase / cysteine-type endopeptidase activity / viral RNA genome replication / RNA-directed RNA polymerase activity / DNA-templated transcription / proteolysis / RNA binding / extracellular region / ATP binding / metal ion binding / membrane

Domain/homology:

Viral polyprotein, Caliciviridae N-terminal / Viral polyprotein N-terminal / Norovirus 3C-like protease (NV 3CLpro) domain profile. / Norovirus peptidase C37 / Southampton virus-type processing peptidase / Helicase, superfamily 3, single-stranded RNA virus / Superfamily 3 helicase of positive ssRNA viruses domain profile. / Helicase, superfamily 3, single-stranded DNA/RNA virus / RNA helicase / Trypsin-like serine proteases / Thrombin, subunit H / RNA-directed RNA polymerase, C-terminal domain / Viral RNA-dependent RNA polymerase / Reverse transcriptase/Diguanylate cyclase domain / RNA-directed RNA polymerase, catalytic domain / RdRp of positive ssRNA viruses catalytic domain profile. / Peptidase S1, PA clan, chymotrypsin-like fold / Peptidase S1, PA clan / DNA/RNA polymerase superfamily / Beta Barrel / P-loop containing nucleoside triphosphate hydrolase / Mainly Beta

Component:

peptide inhibitor, syc59 / Genome polyprotein

• Biological species: Norovirus Hu/1968/US; synthetic construct (others)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.7 Å
• Authors: Prasad, B.V.V. / Muhaxhiri, Z. / Deng, L. / Shanker, S. / Sankaran, B. / Estes, M.K. / Palzkill, T. / Song, Y.
• Citation: Journal: J.Virol. / Year: 2013; Title: Structural basis of substrate specificity and protease inhibition in norwalk virus.; Authors: Muhaxhiri, Z. / Deng, L. / Shanker, S. / Sankaran, B. / Estes, M.K. / Palzkill, T. / Song, Y. / Prasad, B.V.

History

Deposition	Jan 4, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 20, 2013	Provider: repository / Type: Initial release
Revision 1.1	Apr 10, 2013	Group: Database references
Revision 1.2	Mar 26, 2025	Group: Data collection / Database references / Derived calculations / Structure summary Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / struct_conn / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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.ptnr1_label_seq_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 / _struct_conn.ptnr2_label_seq_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Assembly

Deposited unit

A: Genome polyprotein

B: Genome polyprotein

C: Genome polyprotein

D: Genome polyprotein

E: Genome polyprotein

F: Genome polyprotein

G: Genome polyprotein

H: Genome polyprotein

J: peptide inhibitor, syc59

M: peptide inhibitor, syc59

S: peptide inhibitor, syc59

T: peptide inhibitor, syc59

N: peptide inhibitor, syc59

O: peptide inhibitor, syc59

P: peptide inhibitor, syc59

Q: peptide inhibitor, syc59

hetero molecules

Summary:

• 161 kDa, 16 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	161,413	20
Polymers	161,100	16
Non-polymers	313	4
Water	27,761	1541

1

A: Genome polyprotein

M: peptide inhibitor, syc59

hetero molecules

Summary:

• defined by author
• 20.2 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	20,216	3
Polymers	20,138	2
Non-polymers	78	1
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

2

G: Genome polyprotein

P: peptide inhibitor, syc59

Summary:

• defined by author
• 20.1 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	20,138	2
Polymers	20,138	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

3

B: Genome polyprotein

J: peptide inhibitor, syc59

hetero molecules

Summary:

• defined by author
• 20.2 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	20,216	3
Polymers	20,138	2
Non-polymers	78	1
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

4

E: Genome polyprotein

N: peptide inhibitor, syc59

Summary:

• defined by author
• 20.1 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	20,138	2
Polymers	20,138	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

5

F: Genome polyprotein

O: peptide inhibitor, syc59

Summary:

• defined by author
• 20.1 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	20,138	2
Polymers	20,138	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

6

H: Genome polyprotein

Q: peptide inhibitor, syc59

hetero molecules

Summary:

• defined by author
• 20.2 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	20,216	3
Polymers	20,138	2
Non-polymers	78	1
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

7

D: Genome polyprotein

T: peptide inhibitor, syc59

hetero molecules

Summary:

• defined by author
• 20.2 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	20,216	3
Polymers	20,138	2
Non-polymers	78	1
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

8

C: Genome polyprotein

S: peptide inhibitor, syc59

Summary:

• defined by author
• 20.1 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	20,138	2
Polymers	20,138	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Unit cell

Length a, b, c (Å)	56.335, 66.917, 100.459
Angle α, β, γ (deg.)	89.99, 90.09, 75.93
Int Tables number	1
Space group name H-M	P1

Components

#1: Protein

A B C D E F G H
Genome polyprotein / Protein p48 / NTPase / p41 / Protein p22 / Viral genome-linked protein / VPG / 3C-like protease / 3CLpro / Calicivirin / RNA-directed RNA polymerase / RdRp

Details:

Mass: 19640.494 Da / Num. of mol.: 8 / Fragment: norwalk virus protease (unp residues 1101-1281)
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Norovirus Hu/1968/US / Strain: GI/Human/United States/Norwalk/1968 / Gene: ORF1 / Production host: Escherichia coli (E. coli)
References: UniProt: Q83883, nucleoside-triphosphate phosphatase, calicivirin, RNA-directed RNA polymerase

#2: Protein/peptide

J M S T N O P Q
peptide inhibitor, syc59

Details:

Type: Oligopeptide / Class: Inhibitor / Mass: 497.027 Da / Num. of mol.: 8 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others) / References: peptide inhibitor, syc59

#3: Chemical

A-201 B-201 D-201 H-201
ChemComp-DMS / DIMETHYL SULFOXIDE

Details:

Mass: 78.133 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂H₆OS / Comment: DMSO, precipitant*YM

#4: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 1541 / Source method: isolated from a natural source / Formula: H₂O

• Has protein modification: Y

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.28 ų/Da / Density % sol: 46.02 %
• Crystal grow: Temperature: 293.15 K / pH: 7 ; Details: 0.1-0.3 M potassium thiocyanate and 25-30% polyethylene glycol monomethyl ether 2,000 , pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 293.15K

Data collection

• Diffraction: Mean temperature: 77 K
• Diffraction source: Source: SYNCHROTRON / Site: ALS / Beamline: 5.0.1 / Wavelength: 0.9765
• Detector: Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jan 16, 2011
• 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: 1.7→50 Å / Num. obs: 78900 / % possible obs: 99.7 % / Observed criterion σ(I): 2
• Reflection shell: Resolution: 1.7→1.76 Å / % possible all: 99.2

Processing

Software

Name	Version	Classification
HKL-3000		data collection
PHASER		phasing
PHENIX	(phenix.refine: 1.7_650)	refinement
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.7→32.45 Å / SU ML: 0.23 / σ(F): 1.96 / Phase error: 21.64 / Stereochemistry target values: ML

	Rfactor	Num. reflection	% reflection
Rfree	0.208	8365	5 %
Rwork	0.176	-	-
obs	0.178	78900	96.1 %
all	-	78900	-

• Solvent computation: Shrinkage radii: 0.83 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 37.42 Ų / k_sol: 0.33 e/ų

Displacement parameters

	Baniso -1	Baniso -2	Baniso -3
1-	-2.4376 Å2	-3.9868 Å2	-1.5183 Å2
2-	-	2.1092 Å2	1.044 Å2
3-	-	-	0.3284 Å2

Refinement step

Cycle: LAST / Resolution: 1.7→32.45 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10297	0	16	1541	11854

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.01	10549
X-RAY DIFFRACTION	f_angle_d	1.64	14287
X-RAY DIFFRACTION	f_dihedral_angle_d	14.47	3775
X-RAY DIFFRACTION	f_chiral_restr	0.151	1612
X-RAY DIFFRACTION	f_plane_restr	0.007	1810

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
1.6416-1.6602	0.3388	194	0.3088	3805	X-RAY DIFFRACTION	69
1.6602-1.6797	0.3181	288	0.2994	5251	X-RAY DIFFRACTION	96
1.6797-1.7002	0.3299	300	0.2791	5215	X-RAY DIFFRACTION	95
1.7002-1.7217	0.2868	246	0.259	5278	X-RAY DIFFRACTION	96
1.7217-1.7444	0.2962	282	0.2517	5264	X-RAY DIFFRACTION	96
1.7444-1.7683	0.292	272	0.2395	5332	X-RAY DIFFRACTION	96
1.7683-1.7936	0.2679	302	0.2258	5205	X-RAY DIFFRACTION	96
1.7936-1.8203	0.2645	301	0.2117	5331	X-RAY DIFFRACTION	96
1.8203-1.8488	0.2638	268	0.2126	5266	X-RAY DIFFRACTION	96
1.8488-1.8791	0.2573	262	0.1971	5323	X-RAY DIFFRACTION	96
1.8791-1.9115	0.2373	285	0.1928	5315	X-RAY DIFFRACTION	96
1.9115-1.9462	0.2585	295	0.1896	5307	X-RAY DIFFRACTION	96
1.9462-1.9836	0.2201	264	0.1758	5253	X-RAY DIFFRACTION	97
1.9836-2.0241	0.2315	312	0.1736	5378	X-RAY DIFFRACTION	97
2.0241-2.0681	0.2144	247	0.1756	5320	X-RAY DIFFRACTION	97
2.0681-2.1162	0.2182	310	0.1781	5289	X-RAY DIFFRACTION	97
2.1162-2.1692	0.2055	266	0.1707	5414	X-RAY DIFFRACTION	97
2.1692-2.2278	0.2124	292	0.1691	5326	X-RAY DIFFRACTION	98
2.2278-2.2933	0.212	257	0.1806	5351	X-RAY DIFFRACTION	97
2.2933-2.3673	0.1902	308	0.1712	5374	X-RAY DIFFRACTION	98
2.3673-2.4519	0.2019	308	0.1712	5394	X-RAY DIFFRACTION	98
2.4519-2.55	0.2014	281	0.1693	5371	X-RAY DIFFRACTION	98
2.55-2.666	0.2127	293	0.1726	5339	X-RAY DIFFRACTION	98
2.666-2.8065	0.2309	279	0.1783	5486	X-RAY DIFFRACTION	98
2.8065-2.9823	0.1867	249	0.1674	5398	X-RAY DIFFRACTION	98
2.9823-3.2123	0.2049	256	0.171	5458	X-RAY DIFFRACTION	98
3.2123-3.5352	0.1837	298	0.1626	5429	X-RAY DIFFRACTION	99
3.5352-4.046	0.1632	280	0.1495	5430	X-RAY DIFFRACTION	98
4.046-5.0943	0.1561	285	0.1333	5484	X-RAY DIFFRACTION	99
5.0943-32.461	0.2105	285	0.1884	5402	X-RAY DIFFRACTION	99

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	2.0816	0.8565	-0.7448	0.6927	-0.0788	2.1213	-0.0992	0.2281	0.3898	-0.0312	0.1692	0.0453	-0.1824	-0.1245	-0.0715	0.1524	0.0052	-0.0161	0.1578	-0.0001	0.1923	-10.764	48.153	67.4107
2	1.0534	0.2497	0.3219	0.8894	-0.5	0.4767	0.0424	-0.286	-0.1575	0.1933	0.0121	-0.0003	-0.039	0.0889	-0.0236	0.1389	0.0082	0.0065	0.1459	-0.0037	0.1535	-8.8801	43.8073	79.2284
3	0.1856	-0.0497	-0.1669	0.0105	0.0697	0.5812	-0.0772	-0.0126	-0.0358	-0.1	-0.0421	0.1666	0.0039	-0.0272	-0.2557	0.2213	-0.0151	0.0342	0.2646	0.0438	0.1443	-15.2366	36.1377	86.5905
4	1.4748	1.0575	-0.2383	3.5014	-0.5634	0.2757	0.279	-0.5334	-0.2675	0.7762	-0.4813	-0.2502	-0.0092	0.2329	-0.0858	0.2003	-0.0075	-0.0374	0.28	0.0742	0.1716	-4.797	38.55	85.5009
5	0.6724	1.0198	0.2054	2.3511	-0.0828	1.347	-0.1821	-0.0435	-0.6228	-0.0902	0.1166	-0.174	0.4056	0.366	0.0636	0.1682	0.0427	0.0464	0.1697	-0.0029	0.2086	-8.1856	33.2075	71.6083
6	0.3758	0.4564	0.1775	1.013	-0.2986	0.4042	-0.0525	-0.1316	-0.0964	0.0395	-0.001	-0.1832	-0.0326	0.077	-0.1412	0.1445	0.0168	-0.014	0.204	-0.0439	0.1704	-3.9725	52.9083	72.6982
7	0.3488	-0.6288	0.1199	1.1368	-0.0483	0.0779	0.0725	-0.6461	0.1008	0.3432	-0.0785	-0.0236	-0.0762	-0.1281	0.0378	0.2697	-0.1325	-0.0326	0.4417	-0.0042	0.1708	-2.6279	58.1657	81.3565
8	0.2337	-0.5073	0.6245	1.437	-1.2375	1.7533	0.0833	-0.4349	0.3506	0.4082	-0.4411	-0.2622	-0.4015	0.4285	0.0854	0.2221	-0.0826	-0.036	0.4036	0.0369	0.2459	0.3702	58.2367	82.5857
9	1.0942	0.0698	-0.3152	1.5553	-0.1651	0.7697	-0.0099	0.1963	0.1259	-0.0188	0.0196	-0.1792	-0.0924	0.104	-0.2142	0.099	-0.0144	0.0206	0.1885	-0.0135	0.1333	-4.4446	54.2151	73.0702
10	1.9091	0.4579	-0.506	1.4792	-0.3044	2.0377	0.2373	-0.1998	0.2454	0.5496	-0.1998	-0.2026	-0.2751	0.3106	-0.0074	0.1862	-0.0222	-0.0004	0.2009	-0.0011	0.1891	-2.8134	58.6975	81.9644
11	0.8307	0.6233	0.2033	1.0031	-0.3845	0.5709	0.0107	-0.0805	0.0281	0.0972	-0.0471	-0.0666	0.0523	-0.0368	-0.0108	0.0486	0.0203	-0.008	0.061	-0.0055	0.0571	16.036	36.8304	26.6095
12	0.3867	0.1155	0.1035	0.244	0.0854	0.0719	0.2202	-0.4469	0.335	0.518	-0.3691	0.3351	-0.0297	-0.2488	-0.0068	0.2257	-0.0017	0.0178	0.2797	-0.0529	0.2364	9.7031	41.7301	35.255
13	1.3443	1.0366	-0.4057	1.1426	-0.1761	0.2249	-0.2309	0.1312	0.621	-0.1867	0.2064	0.0544	-0.4586	-0.2973	-0.0895	0.1731	0.0477	-0.0588	0.1341	-0.0007	0.2043	13.1087	47.0716	21.3683
14	0.1713	0.3276	0.0049	0.4888	0.0464	-0.0185	-0.055	-0.1141	0.1221	-0.0394	0.0455	0.1379	0.0774	-0.1019	-0.0001	0.1503	0.0044	-0.0035	0.2192	0.0562	0.1865	8.8953	27.393	22.4556
15	0.2076	-0.4142	-0.021	0.6433	-0.0517	-0.0213	-0.0808	-0.5187	-0.2662	0.1359	-0.0512	-0.0628	0.3375	0.1551	-0.0576	0.2021	-0.1138	0.0069	0.3924	0.0338	0.1306	7.5341	22.1353	31.1289
16	0.0739	-0.1768	-0.005	0.4533	-0.0057	0.031	0.0967	-0.2763	-0.415	0.101	-0.2078	0.2564	0.1288	-0.2262	-0.0186	0.2079	-0.0734	0.0091	0.3735	0.0053	0.2421	4.5494	22.041	32.3675
17	0.7443	-0.2205	-0.1191	1.2724	0.0746	0.2987	-0.0685	0.1643	-0.1045	0.0165	0.0934	0.1675	0.0614	-0.1348	-0.096	0.1264	-0.0392	-0.0382	0.2068	0.0249	0.1642	8.9212	26.601	22.8455
18	0.2997	0.3289	0.396	1.1694	0.7167	1.1223	0.3156	-0.2672	-0.0769	0.4782	-0.14	-0.0027	0.2914	-0.2981	0.1134	0.2063	-0.0121	-0.0072	0.2068	0.0038	0.2063	7.7346	21.6255	31.7207
19	0.5689	-0.1574	-0.5962	1.0235	-0.12	0.6995	0.0621	-0.0631	0.0248	0.0925	-0.0422	-0.1492	0.019	-0.0061	0.0004	0.121	0.0187	-0.0015	0.1053	0.0083	0.146	14.5651	65.9084	15.9124
20	0.1957	-0.2676	-0.0581	0.3018	0.0087	0.1615	0.0016	0.1545	0.336	-0.0475	-0.1884	-0.5008	-0.0521	0.2742	-0.004	0.1201	0.0108	0.0168	0.1493	0.0174	0.2535	25.2627	65.1376	13.3493
21	0.0757	0.1278	-0.1514	0.2423	-0.2549	0.2475	0.0982	-0.1227	-0.3962	-0.1989	-0.0172	-0.1238	0.197	-0.0567	0	0.1368	-0.0004	-0.0041	0.1291	0.0157	0.1796	14.3306	54.6177	14.6437
22	0.774	0.194	-0.0682	0.395	-0.1784	0.0734	0.0562	0.044	0.2722	-0.1298	0.039	-0.097	-0.0804	0.0095	0.0027	0.1795	0.0119	0.0363	0.1748	0.0363	0.1537	9.578	71.4956	4.8836
23	0.1211	-0.0502	-0.3084	0.4629	0.1965	0.4955	0.3228	0.0498	0.5222	-0.105	-0.0676	0.0663	-0.3074	-0.0782	0.1083	0.1985	-0.0412	0.0973	0.1945	0.0676	0.1779	15.5981	80.0369	4.516
24	0.2106	0.0722	0.1187	0.3257	0.3322	0.3602	-0.0965	0.2966	0.489	-0.1137	0.2008	-0.2967	-0.5556	0.1186	0.015	0.3073	0.0045	0.0885	0.2328	0.0476	0.2956	17.5778	80.0638	1.9938
25	1.316	0.1744	0.0922	1.0216	-0.608	0.7718	0.0579	0.4943	0.1767	-0.178	0.1196	-0.0949	-0.1113	-0.2558	0.1834	0.158	0.0247	0.0663	0.1621	0.0431	0.1595	11.1594	75.275	5.0557
26	0.8457	0.3077	-0.2696	0.5999	-0.015	0.2045	0.0043	0.0477	0.0634	0.0904	0.0512	-0.1163	-0.0588	-0.0113	0.0001	0.1204	0.0105	-0.0111	0.1164	-0.0007	0.1247	51.2521	66.4122	24.4001
27	0.09	-0.015	0.0031	0.0055	-0.0047	0.0054	-0.1886	0.0012	0.0822	0.1462	0.1848	-0.0982	-0.2223	0.1122	-0.0225	0.2682	-0.0258	-0.0855	0.2063	-0.036	0.1807	56.5542	75.5933	36.3426
28	0.2999	0.0698	-0.0523	0.0449	0.0568	0.098	0.1432	-0.1501	0.0635	0.6848	-0.242	0.2017	-0.117	-0.0321	0.0001	0.2543	0.0032	0.0075	0.1889	-0.0132	0.151	46.3224	72.4549	35.6314
29	2.9465	0.2327	0.0771	0.2159	0.2357	0.3932	-0.145	0.281	0.4625	0.1303	0.1136	0.1637	-0.4416	-0.058	0.0083	0.1953	0.0226	0.0148	0.0858	0.0111	0.1658	48.5249	78.3114	21.6618
30	0.3677	-0.1829	0.1405	0.2911	-0.0875	0.1009	-0.1143	0.1744	0.0349	0.0045	0.084	0.2267	0.0182	-0.0952	0.0001	0.149	-0.0103	0.0041	0.2045	-0.0035	0.1952	38.6071	58.3132	23.5894
31	0.3065	-0.007	-0.2936	0.0014	0.0269	0.7549	-0.2093	-0.4453	-0.3087	0.1456	0.041	0.0224	0.4286	0.1803	-0.0163	0.1308	-0.0124	0.008	0.183	0.0193	0.1567	58.0968	57.8265	20.3353
32	0.3418	-0.302	0.0591	0.3471	-0.0737	0.0241	-0.0502	-0.1887	-0.1481	0.1698	0.0064	0.0414	-0.0492	0.3272	-0.0121	0.2027	-0.0663	0.0046	0.3031	0.0246	0.1628	43.7142	52.3305	33.8001
33	0.1345	0.0128	0.0769	0.0789	-0.0444	0.1227	0.0366	-0.113	-0.1008	0.4205	0.0043	0.1522	0.5685	-0.3086	0.0017	0.1962	-0.0205	0.0172	0.2377	0.0081	0.1692	42.3937	52.4938	32.4915
34	0.3134	0.1979	-0.2126	0.5935	0.2032	0.3598	-0.0612	0.1862	-0.1308	0.0045	0.0349	-0.068	0.0318	-0.0186	-0.0001	0.1334	-0.0131	-0.009	0.2107	0.0035	0.168	47.1834	56.0245	22.2365
35	0.2748	-0.4549	-0.0922	0.7141	0.1923	0.3317	-0.0518	0.33	-0.1073	0.1413	-0.0198	0.0632	-0.1263	-0.0499	-0.0361	0.106	0.0018	-0.0017	0.1904	0.0184	0.1406	44.3332	59.9258	24.4061
36	0.4228	0.2671	0.1168	0.1481	0.0519	0.2573	0.0714	-0.1715	-0.1656	0.423	0.0253	0.0351	0.1228	-0.0885	0.0088	0.2081	0.0166	-0.0123	0.1866	0.0008	0.1835	46.2109	51.7348	31.5758
37	0.6685	0.9175	-0.6233	1.5931	-0.5639	0.8442	0.0394	-0.2013	-0.1353	0.0623	-0.1378	-0.2117	0.0455	-0.0073	-0.0247	0.1042	0.0176	0.0026	0.1001	0.0001	0.1271	34.2382	33.0632	15.8107
38	0.8646	0.251	-0.0977	0.1554	0.2169	0.9109	0.5811	-0.1376	-0.5773	0.0149	0.3204	-0.3683	0.2501	0.0088	3.2072	-0.0596	0.1405	-0.0893	0.2741	0.3029	0.8376	45.7037	27.497	17.0646
39	0.4253	-0.1275	0.3287	0.0715	-0.1481	0.8414	-0.1587	-0.1164	-0.307	-0.3731	0.0131	-0.3784	0.2727	-0.0214	-0.0277	0.1822	0.0179	0.0562	0.1247	0.0027	0.2588	37.1713	26.2766	13.2284
40	0.6702	-0.0019	-0.1017	0.1818	-0.2665	0.2292	-0.0597	0.1403	0.0972	-0.0547	0.0342	-0.0156	0.0411	-0.0675	-0.0083	0.1604	-0.0304	0.0183	0.1565	0.0084	0.1162	29.9704	38.8068	5.0396
41	0.107	-0.1796	-0.2035	0.2875	0.0917	0.5944	0.1192	0.2024	0.5197	-0.0588	0.1164	0.0965	-0.1641	-0.0428	0.1717	0.1663	-0.044	0.028	0.2137	0.0443	0.1434	35.9407	46.67	4.0537
42	0.127	-0.0132	-0.153	-0.0045	0.0187	0.1442	-0.0304	0.0046	0.371	-0.1725	0.1533	-0.1443	-0.0469	0.0414	-0.0013	0.202	-0.0165	0.0424	0.232	0.0085	0.215	40.1478	46.4366	3.6456
43	0.9242	-0.0771	-0.2079	0.6519	-0.5429	0.5026	-0.0651	0.2819	0.1447	-0.1845	0.1247	0.0093	0.0606	-0.2655	0.1141	0.1739	-0.0281	0.014	0.1792	0.0119	0.1255	28.695	41.4848	5.7986
44	0.5941	0.0141	0.0711	0.2107	-0.0381	0.7475	-0.0633	0.4996	0.2663	-0.3187	0.1723	-0.0313	-0.1328	-0.0094	0.0369	0.1741	0.0031	0.0391	0.1545	0.0274	0.1792	35.0864	43.0349	4.5095
45	1.5238	0.5213	0.1621	0.5181	0.25	0.1525	-0.0488	0.3072	0.2793	-0.1224	0.1358	0.2585	-0.0131	0.0163	-0.0081	0.1076	0.0077	0.0116	0.1212	-0.0087	0.1392	25.173	80.8524	68.3658
46	0.0763	-0.0396	0.0273	0.1149	0.01	0.2872	0.0067	-0.1254	-0.1016	0.1978	0.0852	0.035	0.114	-0.0392	0	0.1739	-0.0046	0.0222	0.1499	0.0127	0.1328	24.7066	74.4896	82.1022
47	0.3615	0.0668	-0.0768	0.5452	-0.1223	0.0873	0.2187	-0.2758	-0.1095	0.8066	-0.2654	-0.3865	0.2033	-0.0265	-0.0066	0.2664	0.0108	-0.0343	0.1792	0.0279	0.1353	31.1905	72.7423	85.8742
48	0.1187	0.0667	0.0621	0.106	0.1248	0.1229	-0.0544	0.1386	-0.3452	0.0063	0.0895	-0.1831	0.3761	0.11	0.0001	0.202	0.0146	-0.0284	0.1597	-0.0168	0.186	29.0172	66.8797	71.9042
49	0.4284	-0.0949	-0.193	0.1876	-0.0254	0.1076	-0.076	0.2117	0.0371	0.0584	0.0775	-0.1276	-0.0775	0.118	0.0006	0.1371	-0.0011	-0.0141	0.1684	-0.0177	0.1828	38.9258	86.892	73.8209
50	2.3444	-0.366	-0.2704	0.0597	0.0531	1.3104	-0.3593	-0.429	0.6119	0.1026	0.0228	0.06	-0.6542	-0.1991	-0.1951	0.1373	-0.0068	-0.0008	0.2011	-0.0245	0.1556	19.4408	87.367	70.5787
51	0.168	-0.1965	0.0713	0.449	-0.0962	0.1796	0.0224	-0.1958	0.1639	0.2299	0.0486	0.0234	-0.1865	-0.3432	0.0033	0.1812	-0.058	-0.0222	0.3013	-0.0087	0.1377	33.7594	92.8711	84.0025
52	0.1611	0.0048	-0.0927	0.0943	0.0898	0.1252	0.0045	-0.2686	0.1274	0.4719	0.0508	-0.1296	-0.5539	0.073	-0.0002	0.205	-0.0039	-0.0099	0.2256	-0.0204	0.1707	35.1182	92.6827	82.6986
53	0.3266	0.2587	0.2773	0.6805	-0.1649	0.3989	-0.0437	0.2402	0.1645	0.0321	0.0561	0.0605	-0.0405	-0.0083	-0.0046	0.1234	-0.0082	0.0079	0.2171	-0.0039	0.1545	30.4309	88.7297	72.6491
54	0.049	-0.0166	0.1378	0.5351	-0.0372	0.2722	0.0613	0.2185	0.0334	0.1031	-0.0179	-0.2338	0.1168	0.1111	-0.0288	0.1061	0.0148	0.0077	0.1651	-0.0314	0.1176	33.2218	85.2656	74.6399
55	0.3192	0.2339	-0.092	0.1599	-0.1312	0.2401	0.0127	0.0326	0.1798	0.2411	0.0464	-0.2432	-0.1218	0.0638	0.0004	0.2072	0.0193	0.0052	0.1539	0.0006	0.1549	31.3424	93.4627	81.8278
56	0.7218	0.8445	0.7074	1.4802	0.5429	0.6855	0.0367	-0.1504	0.1555	0.0705	-0.1242	0.2361	-0.0721	-0.0452	-0.0146	0.1068	0.0143	0.0009	0.1012	-0.0106	0.1354	26.6948	47.6829	66.4011
57	0.7213	-0.1826	-0.0452	0.5778	0.5361	0.7238	-0.2364	0.0401	0.4898	-0.4686	0.0571	0.7173	-0.2029	-0.021	-0.0902	0.1451	0.0218	-0.0678	0.1345	-0.0123	0.3361	21.2018	53.3133	64.1313
58	0.9728	0.0858	0.5903	0.1004	0.0414	0.8338	-0.0314	0.1295	-0.1756	-0.0833	0.1328	0.046	-0.023	0.009	0.0007	0.1805	-0.0265	-0.0301	0.1682	-0.0194	0.1344	28.7912	38.0909	54.8531
59	1.5208	0.2474	0.2471	0.7015	-0.1229	1.4056	-0.0589	0.3848	-0.2017	-0.1883	0.0928	0.1016	0.0556	0.1439	-0.0219	0.1758	-0.0077	-0.0347	0.1832	-0.0202	0.1541	27.6865	37.0077	55.0736
60	0.6047	-0.3171	0.615	0.4856	-0.0692	0.6331	0.0669	0.0014	-0.0604	0.0174	-0.0012	0.0929	0.0171	0.0096	0.0001	0.1233	0.0104	0.0006	0.0978	-0.0127	0.1384	6.72	79.2713	66.0853
61	0.1662	-0.1681	0.151	0.2022	-0.0502	0.231	0.0118	0.1171	-0.2052	-0.0578	-0.0813	0.4954	0.0808	-0.2884	0.0045	0.1306	-0.0129	-0.0206	0.1878	-0.018	0.2401	-4.0319	80.011	63.4967
62	0.0813	0.1039	0.1501	0.1433	0.1923	0.272	0.1115	-0.0141	0.4228	-0.1499	0.0198	0.1918	-0.1874	0.0218	-0.0001	0.1428	0.012	0.0056	0.1417	-0.0265	0.2071	6.8645	90.5467	64.8888
63	0.6988	0.2081	0.0156	0.3994	0.1354	0.0895	0.0959	0.0548	-0.2936	-0.1506	0.0536	0.1405	0.0693	-0.0166	0.0118	0.1993	0.0079	-0.0434	0.1825	-0.0448	0.168	11.6748	73.6736	55.107
64	0.0216	-0.1106	0.0575	0.4382	-0.0315	0.1616	0.2784	0.0559	-0.4888	-0.1022	-0.0156	-0.0325	0.2637	0.0121	0.048	0.2476	-0.032	-0.0893	0.2421	-0.0313	0.2034	6.5572	65.3027	54.0517
65	2.2746	0.1829	-0.4456	0.641	-0.4113	0.3575	0.0881	0.531	-0.3398	-0.3869	0.1499	0.3829	0.4772	-0.0333	0.0662	0.2688	0.0159	-0.1092	0.2042	-0.032	0.3017	2.3854	65.0281	53.7329
66	0.9448	0.327	-0.1017	0.9271	0.0596	0.9381	0.0632	0.4167	-0.1948	-0.164	-0.0067	0.1277	0.1689	0.2652	0.0604	0.1831	0.026	-0.0681	0.2002	-0.0377	0.1577	10.6598	69.4173	55.2779

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resseq -3:12)
2	X-RAY DIFFRACTION	2	chain 'A' and (resseq 13:31)
3	X-RAY DIFFRACTION	3	chain 'A' and (resseq 32:43)
4	X-RAY DIFFRACTION	4	chain 'A' and (resseq 44:60)
5	X-RAY DIFFRACTION	5	chain 'A' and (resseq 61:70)
6	X-RAY DIFFRACTION	6	chain 'A' and (resseq 71:93)
7	X-RAY DIFFRACTION	7	chain 'A' and (resseq 94:112)
8	X-RAY DIFFRACTION	8	chain 'A' and (resseq 113:121)
9	X-RAY DIFFRACTION	9	chain 'A' and (resseq 122:160)
10	X-RAY DIFFRACTION	10	chain 'A' and (resseq 161:174)
11	X-RAY DIFFRACTION	11	chain 'B' and (resseq -3:43)
12	X-RAY DIFFRACTION	12	chain 'B' and (resseq 44:60)
13	X-RAY DIFFRACTION	13	chain 'B' and (resseq 61:70)
14	X-RAY DIFFRACTION	14	chain 'B' and (resseq 71:93)
15	X-RAY DIFFRACTION	15	chain 'B' and (resseq 94:112)
16	X-RAY DIFFRACTION	16	chain 'B' and (resseq 113:121)
17	X-RAY DIFFRACTION	17	chain 'B' and (resseq 122:160)
18	X-RAY DIFFRACTION	18	chain 'B' and (resseq 161:174)
19	X-RAY DIFFRACTION	19	chain 'C' and (resseq 0:43)
20	X-RAY DIFFRACTION	20	chain 'C' and (resseq 44:59)
21	X-RAY DIFFRACTION	21	chain 'C' and (resseq 60:69)
22	X-RAY DIFFRACTION	22	chain 'C' and (resseq 70:93)
23	X-RAY DIFFRACTION	23	chain 'C' and (resseq 94:112)
24	X-RAY DIFFRACTION	24	chain 'C' and (resseq 113:121)
25	X-RAY DIFFRACTION	25	chain 'C' and (resseq 122:173)
26	X-RAY DIFFRACTION	26	chain 'D' and (resseq -1:31)
27	X-RAY DIFFRACTION	27	chain 'D' and (resseq 32:43)
28	X-RAY DIFFRACTION	28	chain 'D' and (resseq 44:60)
29	X-RAY DIFFRACTION	29	chain 'D' and (resseq 61:70)
30	X-RAY DIFFRACTION	30	chain 'D' and (resseq 71:85)
31	X-RAY DIFFRACTION	31	chain 'D' and (resseq 86:96)
32	X-RAY DIFFRACTION	32	chain 'D' and (resseq 97:112)
33	X-RAY DIFFRACTION	33	chain 'D' and (resseq 113:121)
34	X-RAY DIFFRACTION	34	chain 'D' and (resseq 122:149)
35	X-RAY DIFFRACTION	35	chain 'D' and (resseq 150:160)
36	X-RAY DIFFRACTION	36	chain 'D' and (resseq 161:173)
37	X-RAY DIFFRACTION	37	chain 'E' and (resseq 0:41)
38	X-RAY DIFFRACTION	38	chain 'E' and (resseq 42:52)
39	X-RAY DIFFRACTION	39	chain 'E' and (resseq 53:69)
40	X-RAY DIFFRACTION	40	chain 'E' and (resseq 70:93)
41	X-RAY DIFFRACTION	41	chain 'E' and (resseq 94:111)
42	X-RAY DIFFRACTION	42	chain 'E' and (resseq 112:121)
43	X-RAY DIFFRACTION	43	chain 'E' and (resseq 122:149)
44	X-RAY DIFFRACTION	44	chain 'E' and (resseq 150:174)
45	X-RAY DIFFRACTION	45	chain 'F' and (resseq -2:12)
46	X-RAY DIFFRACTION	46	chain 'F' and (resseq 13:43)
47	X-RAY DIFFRACTION	47	chain 'F' and (resseq 44:60)
48	X-RAY DIFFRACTION	48	chain 'F' and (resseq 61:70)
49	X-RAY DIFFRACTION	49	chain 'F' and (resseq 71:85)
50	X-RAY DIFFRACTION	50	chain 'F' and (resseq 86:96)
51	X-RAY DIFFRACTION	51	chain 'F' and (resseq 97:112)
52	X-RAY DIFFRACTION	52	chain 'F' and (resseq 113:121)
53	X-RAY DIFFRACTION	53	chain 'F' and (resseq 122:149)
54	X-RAY DIFFRACTION	54	chain 'F' and (resseq 150:160)
55	X-RAY DIFFRACTION	55	chain 'F' and (resseq 161:173)
56	X-RAY DIFFRACTION	56	chain 'G' and (resseq 0:43)
57	X-RAY DIFFRACTION	57	chain 'G' and (resseq 44:69)
58	X-RAY DIFFRACTION	58	chain 'G' and (resseq 70:111)
59	X-RAY DIFFRACTION	59	chain 'G' and (resseq 112:174)
60	X-RAY DIFFRACTION	60	chain 'H' and (resseq -1:43)
61	X-RAY DIFFRACTION	61	chain 'H' and (resseq 44:59)
62	X-RAY DIFFRACTION	62	chain 'H' and (resseq 60:69)
63	X-RAY DIFFRACTION	63	chain 'H' and (resseq 70:93)
64	X-RAY DIFFRACTION	64	chain 'H' and (resseq 94:111)
65	X-RAY DIFFRACTION	65	chain 'H' and (resseq 112:121)
66	X-RAY DIFFRACTION	66	chain 'H' and (resseq 122:173)