PDB-4qj8: Crystal structure of inactive HIV-1 protease variant (I50V/A71V) ...

ID or keywords:

Entry

Database: PDB / ID: 4qj8

Title

Crystal structure of inactive HIV-1 protease variant (I50V/A71V) in complex with p1-p6 substrate variant (P453L)

Components

Protease
p1-p6 peptide

Keywords

HYDROLASE /

co-evolution /

protease

Function / homology

Function and homology information

viral budding via host ESCRT complex / RNA stem-loop binding /

host cell /

HIV-1 retropepsin /

retroviral ribonuclease H /

exoribonuclease H /

exoribonuclease H activity / host multivesicular body / DNA integration /

RNA-directed DNA polymerase ...
Similarity search - Function

Gag protein p6 / Gag protein p6 / gag protein p24 N-terminal domain / Reverse transcriptase connection / Reverse transcriptase connection domain / Reverse transcriptase thumb / Reverse transcriptase thumb domain / Integrase Zinc binding domain / Zinc finger integrase-type profile. / Integrase-like, N-terminal ...
Similarity search - Domain/homology

Biological species

Human immunodeficiency virus type 1

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2 Å

Authors

Lin, K.H. / Schiffer, C.A.

Citation

Journal: Proc.Natl.Acad.Sci.USA / Year: 2014
Title: Structural basis and distal effects of Gag substrate coevolution in drug resistance to HIV-1 protease.
Authors: Ozen, A. / Lin, K.H. / Kurt Yilmaz, N. / Schiffer, C.A.

History

Deposition	Jun 3, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 29, 2014	Provider: repository / Type: Initial release
Revision 1.1	Nov 26, 2014	Group: Database references
Revision 1.2	Dec 3, 2014	Group: Database references
Revision 1.3	Feb 28, 2024	Group: Data collection / Database references / Derived calculations Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4qj8.cif.gz	173 KB	Display	PDBx/mmCIF format
PDB format	pdb4qj8.ent.gz	143.5 KB	Display	PDB format
PDBx/mmJSON format	4qj8.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/qj/4qj8 ftp://data.pdbj.org/pub/pdb/validation_reports/qj/4qj8	HTTPS FTP

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Related structure data

Related structure data	4qj2C 4qj6C 4qj7C 4qj9C 4qjaC C: citing same article (ref.)
Similar structure data	4obd-1 3cyx-d 8hvp-d 4coe-d 3oxx-1 4obk-d 4mc9-d 3kf0-d 1kjg-d 3gi4-d 3d1z-d 6pjc-2 1w5v-d 4qj7-1 2azc-d 4hdp-d 4u8w-d 2bpz-d 2qd8-d 1kj4-1 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	#6 - Jun 2000 HIV-1 Protease similarity (1) #163 - Jul 2013 HIV Capsid similarity (3) #87 - Mar 2007 Zinc Fingers similarity (2)

Deposited unit

A: Protease

B: Protease

C: Protease

D: Protease

E: p1-p6 peptide

F: p1-p6 peptide

hetero molecules

46.4 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Protease

B: Protease

E: p1-p6 peptide

hetero molecules

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

2

C: Protease

D: Protease

F: p1-p6 peptide

hetero molecules

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

Unit cell

Length a, b, c (Å)	51.306, 62.663, 57.477
Angle α, β, γ (deg.)	90.00, 97.97, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Protease / / Retropepsin Mass: 10828.831 Da / Num. of mol.: 4 / Mutation: Q7K, D25N, I50V, A71V Source method: isolated from a genetically manipulated source Source: (gene. exp.) Human immunodeficiency virus type 1 (ARV2/SF2 ISOLATE) Gene: gag-pol / Plasmid: pXC35 / Production host: Escherichia coli (E. coli) / Strain (production host): Tap106 / References: UniProt: P03369, HIV-1 retropepsin
#2: Protein/peptide	p1-p6 peptide Mass: 1189.368 Da / Num. of mol.: 2 / Source method: obtained synthetically Source: (synth.) Human immunodeficiency virus type 1 (ARV2/SF2 ISOLATE) References: UniProt: P03349*PLUS
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Chemical	ChemComp-PO4 / PHOSPHATE ION / Phosphate Mass: 94.971 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: PO₄
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 170 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2 Å³/Da / Density % sol: 38.58 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, hanging drop / pH: 6.2 Details: ammonium sulfate, sodium citrate, sodium phosphate, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 295K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.979 Å
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Dec 19, 2011
Radiation	Monochromator: Ge(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.979 Å / Relative weight: 1
Reflection	Resolution: 2→56.92 Å / Num. all: 61435 / Num. obs: 23065 / % possible obs: 94 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 2 / Redundancy: 2.8 % / R_sym value: 0.076 / Net I/σ(I): 13.51
Reflection shell	Resolution: 2→2.07 Å / Redundancy: 2.7 % / Mean I/σ(I) obs: 4.69 / R_sym value: 0.214 / % possible all: 96.4

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Processing

Software

Name	Version	Classification
HKL-2000		data collection
PHASER		phasing
REFMAC	5.7.0032	refinement
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2→56.92 Å / Cor.coef. F_o:F_c: 0.962 / Cor.coef. F_o:F_c free: 0.926 / SU B: 9.218 / SU ML: 0.139 / Cross valid method: THROUGHOUT / ESU R: 0.229 / ESU R Free: 0.196 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23882	1186	5.1 %	RANDOM
R_work	0.17194	-	-	-
obs	0.1754	21864	93.89 %	-
all	-	61435	-	-

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: 30.07 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-2.06 Å²	-0 Å²	-1.3 Å²
2-	-	0.17 Å²	-0 Å²
3-	-	-	2.17 Å²

Refinement step

Cycle: LAST / Resolution: 2→56.92 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	3160	0	38	170	3368

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.019	3275
X-RAY DIFFRACTION	r_bond_other_d	0.003	0.02	3313
X-RAY DIFFRACTION	r_angle_refined_deg	1.262	1.993	4452
X-RAY DIFFRACTION	r_angle_other_deg	0.644	3	7596
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.898	5	416
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.682	24.576	118
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.717	15	558
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	15.497	15	19
X-RAY DIFFRACTION	r_chiral_restr	0.075	0.2	528
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.021	3637
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	686
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	0.736	1.202	1676
X-RAY DIFFRACTION	r_mcbond_other	0.706	1.199	1675
X-RAY DIFFRACTION	r_mcangle_it	1.226	1.792	2088
X-RAY DIFFRACTION	r_mcangle_other	1.228	1.824	2089
X-RAY DIFFRACTION	r_scbond_it	0.797	1.377	1599
X-RAY DIFFRACTION	r_scbond_other	0.765	1.393	1600
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	1.197	2.037	2365
X-RAY DIFFRACTION	r_long_range_B_refined	5.512	10.355	3399
X-RAY DIFFRACTION	r_long_range_B_other	5.513	10.369	3400
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2→2.052 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.256	87	-
R_work	0.198	1660	-
obs	-	-	95.62 %

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	5.895	2.6105	-3.3989	7.171	-4.7706	5.3994	-0.1183	0.0148	-0.2729	-0.0749	0.077	0.19	0.4887	-0.2118	0.0412	0.2346	0.0104	0.0357	0.1158	-0.0043	0.1876	-1.9077	0.8927	-28.0345
2	18.6435	-2.1827	-2.5745	0.6123	1.397	4.0208	-0.0205	0.5172	-0.3225	-0.0265	-0.0802	0.1368	0.02	-0.2869	0.1008	0.1649	-0.0561	-0.0392	0.2118	0.0827	0.2692	-9.7286	7.7266	-32.1655
3	10.781	-5.4719	12.665	12.0396	-1.0039	18.1194	0.1022	-0.0944	-0.1444	-0.0776	-0.2797	0.5287	0.0666	-0.468	0.1775	0.2313	-0.1137	-0.0173	0.6856	-0.039	0.3469	-23.5611	10.5943	-31.0475
4	15.4167	1.1013	6.0859	2.9222	-1.4396	10.6893	0.002	0.4477	-0.2742	-0.6476	0.1829	0.4036	0.276	-0.5623	-0.1849	0.2113	-0.0086	-0.0232	0.1233	0.0022	0.1751	-10.4217	11.324	-30.9777
5	12.2981	-3.7804	5.7179	4.1958	-2.6062	3.4974	0.0252	0.2363	0.0808	-0.1585	0.0085	0.2822	0.0128	-0.0046	-0.0337	0.1546	0.0045	0.0153	0.1098	0.0012	0.1332	-9.2809	18.4404	-26.4641
6	10.7698	-3.7047	-2.5752	2.0753	2.7341	5.893	0.205	0.007	0.0466	-0.0037	0.0295	0.1588	-0.1672	-0.2763	-0.2345	0.2994	0.0532	0.1432	0.2752	0.1543	0.474	-22.7617	21.8194	-31.5232
7	11.8961	2.5182	-5.8419	3.2574	-1.6305	3.1476	0.334	-0.5429	0.5315	0.3818	-0.102	0.3096	-0.3252	0.144	-0.232	0.1902	0.0665	0.0222	0.2242	-0.0074	0.2432	-19.1078	29.9361	-24.8178
8	1.2893	-2.4405	-1.7215	5.0144	2.6512	3.2381	0.0416	-0.0463	0.073	-0.068	0.0681	-0.1094	-0.0745	0.0881	-0.1097	0.1698	0.0054	0.006	0.1059	0.0104	0.2443	-3.2805	27.5633	-29.4654
9	12.5349	3.0391	-3.564	6.7603	-3.7147	5.9739	-0.0808	-0.2607	0.0439	0.1827	0.0226	0.1111	-0.1417	-0.235	0.0582	0.1394	0.0417	-0.0034	0.111	0.0049	0.1668	-15.5556	27.3993	-28.0738
10	13.5287	1.4303	-4.3259	10.4837	-0.2371	1.3896	0.0744	-0.1678	0.2396	0.8105	-0.0352	0.5507	-0.0048	0.0508	-0.0392	0.4415	0.0001	0.063	0.2445	-0.0067	0.3655	-21.5458	17.4538	-21.3837
11	4.0361	-0.8942	-0.4154	12.354	0.8705	22.4572	-0.0542	0.0876	-0.7489	0.5007	-0.108	0.6634	0.3233	-0.4179	0.1622	0.2869	-0.0199	0.0451	0.3046	0.0667	0.3873	-18.1952	5.4308	-23.1096
12	1.6992	-2.0374	1.6842	10.8513	-4.0845	2.1847	-0.0381	-0.2723	-0.064	0.4162	0.2619	0.5208	-0.1067	-0.2707	-0.2238	0.151	-0.0257	0.0135	0.1756	0.0158	0.1869	-17.4404	18.6026	-22.8764
13	4.8624	-5.2777	-3.097	10.0357	-2.09	8.8851	0.2985	0.1135	0.0008	-0.4521	-0.3185	0.0069	-0.0377	0.2224	0.02	0.1845	-0.0379	-0.0269	0.1882	0.0364	0.134	-10.59	20	-34.8022
14	2.9643	-1.2253	3.4242	0.8506	-0.4437	9.3399	-0.0948	-0.088	0.0929	0.1015	0.0769	0.0982	-0.1298	-0.2505	0.0179	0.1432	0.0032	0.038	0.1221	0.0215	0.166	-9.684	14.2876	-21.5634
15	21.087	-2.7936	-2.23	4.8372	0.0071	7.3898	-0.2886	-0.3661	-0.0614	0.2299	0.2165	0.1391	0.0285	0.043	0.0721	0.2107	-0.0257	0.0019	0.084	0.0025	0.0941	-4.416	6.0297	-17.935
16	7.8296	-3.7705	-1.9383	11.7582	1.882	6.1146	-0.1606	-0.4659	0.0627	0.54	0.1434	-0.1002	0.3767	0.3147	0.0172	0.1833	0.013	0.0046	0.1472	-0.0033	0.0363	-1.9164	10.0128	-13.6991
17	9.5981	-2.2594	-0.7544	0.5526	0.1843	0.0631	-0.0309	-0.0664	0.039	0.0652	0.023	-0.0203	0.0218	0.0114	0.0079	0.1642	0.0026	-0.0201	0.1302	-0.0016	0.126	5.0512	15.7674	-17.5918
18	20.2551	4.3812	-5.2474	3.7094	-0.0624	13.4202	0.0099	-0.3502	-0.0514	-0.1767	0.1524	-0.5982	-0.1132	0.8617	-0.1622	0.1811	-0.0427	-0.0603	0.1349	0.0464	0.2987	19.4713	15.2612	-22.0265
19	14.0969	2.858	4.7098	2.2059	1.972	2.2354	-0.0418	-0.3453	0.4038	0.1231	-0.047	-0.0004	-0.0069	-0.1072	0.0887	0.2345	-0.0056	-0.0117	0.1069	0.0092	0.1042	8.8102	16.2511	-21.0157
20	4.9402	2.2931	-1.0508	4.4665	-0.6225	2.6489	-0.1054	0.2496	0.054	-0.1879	0.0755	-0.0087	0.1231	-0.0469	0.0298	0.142	0.0054	0.0002	0.0692	-0.0137	0.0856	4.2579	13.3322	-31.1689
21	17.2334	2.5566	0.1584	9.5891	0.8308	6.8155	0.1699	0.0034	0.2661	0.0273	-0.1248	-0.4834	-0.447	0.3676	-0.0451	0.168	0.006	-0.0167	0.087	0.006	0.1105	15.8466	22.9259	-28.4268
22	7.9788	0.7371	2.3825	1.0604	2.8778	9.9963	0.1183	0.1653	-0.1106	0.0358	0.0287	-0.2547	0.2514	0.593	-0.1469	0.1967	-0.0151	-0.0163	0.1811	0.0633	0.3239	20.0244	18.7612	-37.7
23	20.1116	4.4924	-8.7459	2.5451	-2.314	13.1173	0.096	0.3828	-0.1359	-0.1654	0.0164	0.0083	0.0113	0.1347	-0.1125	0.1946	0.0277	0.0048	0.0839	0.0305	0.1101	3.951	20.7913	-38.0035
24	14.0433	-4.9386	0.5651	3.9548	-0.5345	2.0647	0.0213	0.1971	0.3553	-0.1622	-0.0253	-0.1	-0.0822	0.0494	0.0041	0.1435	-0.0189	0.0042	0.0737	0.0014	0.0691	8.2799	22.6842	-37.5751
25	8.936	-1.9701	-0.3091	12.6971	-7.206	5.3981	0.1159	0.3729	-0.0677	-0.4752	-0.1501	-0.0621	0.3905	0.2644	0.0342	0.1461	0.0061	0.0324	0.1155	-0.0204	0.1421	18.838	11.4778	-33.7944
26	10.7596	4.3653	-2.3059	11.5608	-6.9828	11.6241	0.1739	-0.745	0.033	0.4043	-0.2953	-0.0313	0.0414	0.2478	0.1214	0.1727	0.0359	0.0063	0.2374	0.0319	0.1632	14.2741	7.4174	-20.8843
27	4.8321	-4.661	3.9477	7.0399	-7.6797	10.3935	-0.151	-0.0467	-0.0227	-0.0595	-0.1818	-0.4624	0.2721	0.0976	0.3328	0.1533	-0.0165	-0.0042	0.1228	0.0378	0.2826	16.0123	7.7858	-29.0024
28	1.6801	1.8631	-0.1461	2.6236	-1.0274	1.3585	-0.0448	0.0181	-0.0614	0.0309	0.0527	-0.0599	-0.1377	-0.0604	-0.0079	0.1506	0.0109	-0.0084	0.0887	-0.0004	0.0876	7.8544	17.5896	-29.0959
29	5.1729	-3.2058	-1.1602	7.7118	-0.8404	3.4232	-0.1276	0.0287	-0.3281	0.027	-0.0237	-0.0455	0.0482	0.0588	0.1513	0.1639	0.0019	0.0142	0.0794	0.0069	0.1754	8.0738	4.4632	-26.5616
30	21.3069	-3.7375	-10.1674	5.3942	0.5539	5.1775	-0.081	0.1056	-0.2748	0.0585	0.0014	0.3289	0.0385	-0.079	0.0796	0.166	-0.0273	0.0006	0.1892	-0.0247	0.1222	-4.2269	2.7849	-21.7472
31	2.8975	0.2327	0.2371	2.9585	3.9585	5.3121	0.0719	-0.5144	0.0466	-0.046	-0.0948	-0.0013	-0.0936	-0.1476	0.0229	0.1413	0.0042	-0.0313	0.2612	0.0294	0.0734	-13.0645	25.7268	-43.0117
32	12.6083	-1.2975	9.4846	0.4719	-1.4175	10.1126	-0.0793	-0.2858	0.2569	0.0423	0.0966	0.3041	-0.5153	-0.6585	-0.0174	0.1992	0.0433	0.0218	0.2577	0.0213	0.3545	-30.3261	24.3391	-48.5453
33	23.3328	-0.6903	-6.7617	6.6286	0.2623	4.2354	-0.2034	-0.5123	-0.5295	0.338	-0.0754	0.6481	0.3951	-0.4799	0.2788	0.226	-0.0686	0.0247	0.4033	0.0785	0.2269	-28.839	19.8479	-47.8603
34	6.1741	0.1199	0.8958	3.2968	0.6264	2.2066	-0.028	-0.4099	-0.0536	0.0274	0.0457	0.0109	-0.1073	0.2128	-0.0177	0.1317	-0.0023	-0.0109	0.1328	0.0191	0.1109	-16.3807	25.6664	-55.993
35	12.6116	10.0939	-2.3536	24.4489	0.1655	7.3845	-0.0438	-0.3189	-0.5745	0.3122	-0.0875	0.4406	0.6426	-0.2744	0.1313	0.1383	0.0208	-0.0311	0.1412	0.0172	0.1156	-25.7378	18.1939	-57.1659
36	0.8939	-1.146	2.2042	1.5176	-2.6442	6.2525	-0.0083	-0.1151	-0.1632	0.128	0.0453	0.2624	0.2624	-0.7746	-0.037	0.3704	-0.1244	0.071	0.3843	-0.0815	0.4473	-34.7361	19.7311	-63.0013
37	34.1303	-2.5703	11.7915	0.2077	-0.9818	6.141	-0.0209	0.4547	-0.0292	-0.0488	-0.0291	-0.0019	-0.0016	0.1108	0.05	0.2605	-0.0067	-0.0201	0.1293	-0.0081	0.1486	-21.0775	19.1197	-68.4706
38	22.7478	-2.1557	6.9185	0.2232	-0.9232	5.9669	0.1591	1.0092	-0.2431	-0.0402	-0.1007	0.0164	0.3434	0.3422	-0.0584	0.2968	-0.0297	-0.0348	0.1083	-0.0029	0.2669	-17.4247	14.9799	-66.0478
39	13.0491	-10.7978	-3.0557	13.9237	8.0549	6.8399	0.0332	0.1325	-0.316	0.0204	-0.3258	0.4494	0.0492	-0.2881	0.2926	0.1409	-0.0098	-0.0536	0.176	0.0126	0.182	-30.4883	22.5916	-64.6846
40	10.4901	-0.5949	6.204	6.5884	-5.1462	30.8915	-0.1244	-0.1758	0.0431	0.0887	0.0633	0.1302	-1.0642	0.011	0.0611	0.1527	0.0406	-0.0139	0.1246	0.0035	0.1568	-32.2069	29.6413	-55.5846
41	15.0246	-2.8451	4.2404	18.5529	5.3018	3.2664	-0.8332	-1.7869	-0.6317	0.6453	1.0241	0.0628	-0.089	-0.2729	-0.1909	0.5222	0.0675	-0.0315	0.6374	-0.0906	0.1766	-27.9362	32.7738	-48.3989
42	2.6196	-4.6483	-1.8297	10.5915	5.2727	3.0874	-0.0848	-0.1023	-0.3978	-0.0669	0.0065	0.5943	-0.1049	0.0053	0.0783	0.1431	-0.0251	-0.0396	0.1646	-0.0438	0.232	-27.8227	24.9273	-60.504
43	3.4394	0.2221	1.1699	0.3631	0.7526	1.7141	0.0559	-0.0863	-0.3443	0.0681	-0.0185	0.0181	0.1584	-0.0376	-0.0374	0.1772	-0.0073	0.0011	0.1392	0.0127	0.156	-20.3767	21.5418	-56.2777
44	10.6669	-4.4696	0.7904	7.0672	0.3747	1.3589	-0.1786	-0.5939	0.2372	0.0181	-0.001	0.245	-0.1107	-0.2992	0.1796	0.1472	0.0164	-0.0178	0.2256	-0.0405	0.1643	-21.7861	34.1995	-54.0155
45	17.6436	-1.9076	9.4697	4.8495	-1.3547	7.8297	-0.1919	-0.3357	0.3725	0.133	-0.0283	-0.1182	-0.2911	0.1054	0.2202	0.1832	-0.0188	-0.0168	0.2085	-0.0377	0.1503	-9.4888	35.4033	-49.1304
46	1.4724	1.8192	2.2919	2.3199	2.2901	7.9356	0.0623	-0.081	0.0713	0.1418	-0.1315	0.0518	-0.2895	0.2139	0.0692	0.3033	0.0062	-0.1038	0.1547	-0.0421	0.3761	-11.6469	37.8848	-54.7955
47	16.8498	-0.0772	2.7002	0.809	2.1254	6.1686	0.0959	0.5232	0.3572	-0.0738	0.0206	-0.0935	-0.0839	0.1898	-0.1165	0.2013	-0.0348	0.0413	0.141	0.0279	0.1722	-5.2134	31.8413	-60.1196
48	21.0561	-11.4389	-2.5447	16.8702	-9.0959	24.286	-0.1306	-0.2996	0.7455	0.2704	-0.3142	-0.6079	0.1061	0.6315	0.4448	0.1661	-0.0853	0.0105	0.3006	-0.047	0.1999	9.6559	27.904	-58.6275
49	14.844	1.1573	-5.3072	2.9131	-0.075	7.6533	0.1205	0.3874	0.2654	-0.2405	0.0564	-0.1432	-0.4174	0.2735	-0.1769	0.1545	-0.0135	-0.0153	0.1286	-0.0021	0.0973	-3.1155	27.666	-58.4408
50	8.7334	0.3823	-4.6761	0.4341	0.4154	3.4277	-0.0967	-0.1765	-0.4372	-0.0134	0.0119	-0.1183	0.0598	0.12	0.0849	0.1634	-0.0039	-0.0164	0.1684	0.0157	0.1086	-6.5992	19.9559	-52.2548
51	9.5189	-1.1935	-4.2947	6.8063	5.1082	12.4783	-0.0839	0.2914	-0.0452	-0.5829	0.2111	-0.5937	0.1104	0.5989	-0.1272	0.2405	0.0545	0.0237	0.3239	-0.0628	0.1517	4.9099	18.3638	-62.2412
52	7.4691	-0.5856	2.1933	9.0833	-1.515	7.1334	-0.1924	-0.6173	-0.3152	-0.0535	0.1767	-1.0494	0.0497	0.6142	0.0157	0.1672	0.0531	-0.0284	0.2956	-0.0384	0.1628	8.1931	10.9871	-54.9016
53	8.7186	-6.8439	0.6571	6.1286	-1.5151	1.3737	-0.0715	-0.3818	-0.394	0.0657	0.1834	0.3792	-0.0428	0.1113	-0.1119	0.1697	-0.007	-0.0331	0.1922	0.0376	0.2164	-8.9701	10.8954	-58.192
54	10.8226	4.3562	1.6184	3.3861	2.9933	10.2195	0.0594	-0.1854	-0.32	0.0136	0.2279	-0.0368	0.2391	0.1333	-0.2872	0.1785	0.0594	-0.0241	0.1898	0.0066	0.1421	2.8032	11.1705	-56.6636
55	7.5743	-1.8433	2.4209	9.6109	6.4111	6.1403	-0.0349	0.5065	0.1513	0.0761	0.3952	-0.54	0.076	0.659	-0.3603	0.1493	0.0964	0.0234	0.5573	0.0111	0.2733	7.4121	19.8325	-49.3983
56	7.3957	-2.7979	-0.3101	9.3735	1.6045	0.2831	0.2817	0.4941	1.1274	-0.164	-0.3157	-0.1505	-0.0458	-0.0356	0.034	0.2687	-0.1054	-0.0627	0.4075	0.0731	0.4421	4.6211	32.1252	-50.3116
57	0.4851	-1.3012	-1.1682	3.6777	3.3128	8.0162	-0.0785	-0.1469	0.0433	0.1191	0.402	-0.2539	0.2648	0.897	-0.3235	0.1114	0.0117	0.0022	0.2199	-0.0245	0.1356	3.2097	18.8703	-52.1135
58	3.6153	-0.9522	-2.6885	2.1049	0.6992	2.0027	0.0543	-0.0672	0.0554	-0.23	0.0214	0.0244	-0.0567	0.0542	-0.0757	0.1632	-0.0198	-0.0103	0.1845	-0.0058	0.1215	-4.3278	21.2212	-56.9223
59	5.7229	-4.323	1.9599	5.6139	1.7915	5.5306	-0.1409	0.1437	0.3529	-0.0122	-0.1309	-0.1217	-0.1597	0.282	0.2718	0.1588	-0.0325	-0.0517	0.2775	-0.036	0.0711	-1.988	27.0991	-45.9635
60	10.6506	-2.7338	7.8648	10.5714	-4.5453	9.1907	-0.336	-0.444	0.0229	0.3394	0.3052	0.513	-0.2181	-0.5814	0.0308	0.1445	0.0057	-0.0031	0.207	-0.0125	0.1179	-13.7125	33.4098	-45.8628

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 7
2	X-RAY DIFFRACTION	2	A	8 - 13
3	X-RAY DIFFRACTION	3	A	14 - 19
4	X-RAY DIFFRACTION	4	A	20 - 25
5	X-RAY DIFFRACTION	5	A	26 - 34
6	X-RAY DIFFRACTION	6	A	35 - 39
7	X-RAY DIFFRACTION	7	A	40 - 45
8	X-RAY DIFFRACTION	8	A	46 - 53
9	X-RAY DIFFRACTION	9	A	54 - 59
10	X-RAY DIFFRACTION	10	A	60 - 64
11	X-RAY DIFFRACTION	11	A	65 - 70
12	X-RAY DIFFRACTION	12	A	71 - 77
13	X-RAY DIFFRACTION	13	A	78 - 83
14	X-RAY DIFFRACTION	14	A	84 - 91
15	X-RAY DIFFRACTION	15	A	92 - 99
16	X-RAY DIFFRACTION	16	B	1 - 7
17	X-RAY DIFFRACTION	17	B	8 - 12
18	X-RAY DIFFRACTION	18	B	13 - 18
19	X-RAY DIFFRACTION	19	B	19 - 25
20	X-RAY DIFFRACTION	20	B	26 - 32
21	X-RAY DIFFRACTION	21	B	33 - 37
22	X-RAY DIFFRACTION	22	B	38 - 44
23	X-RAY DIFFRACTION	23	B	45 - 50
24	X-RAY DIFFRACTION	24	B	51 - 58
25	X-RAY DIFFRACTION	25	B	59 - 63
26	X-RAY DIFFRACTION	26	B	64 - 69
27	X-RAY DIFFRACTION	27	B	70 - 75
28	X-RAY DIFFRACTION	28	B	76 - 88
29	X-RAY DIFFRACTION	29	B	89 - 94
30	X-RAY DIFFRACTION	30	B	95 - 99
31	X-RAY DIFFRACTION	31	C	1 - 10
32	X-RAY DIFFRACTION	32	C	11 - 17
33	X-RAY DIFFRACTION	33	C	18 - 22
34	X-RAY DIFFRACTION	34	C	23 - 30
35	X-RAY DIFFRACTION	35	C	31 - 35
36	X-RAY DIFFRACTION	36	C	36 - 43
37	X-RAY DIFFRACTION	37	C	44 - 49
38	X-RAY DIFFRACTION	38	C	50 - 56
39	X-RAY DIFFRACTION	39	C	57 - 60
40	X-RAY DIFFRACTION	40	C	61 - 65
41	X-RAY DIFFRACTION	41	C	66 - 71
42	X-RAY DIFFRACTION	42	C	72 - 78
43	X-RAY DIFFRACTION	43	C	79 - 88
44	X-RAY DIFFRACTION	44	C	89 - 94
45	X-RAY DIFFRACTION	45	C	95 - 99
46	X-RAY DIFFRACTION	46	D	1 - 6
47	X-RAY DIFFRACTION	47	D	7 - 13
48	X-RAY DIFFRACTION	48	D	14 - 19
49	X-RAY DIFFRACTION	49	D	20 - 25
50	X-RAY DIFFRACTION	50	D	26 - 32
51	X-RAY DIFFRACTION	51	D	33 - 37
52	X-RAY DIFFRACTION	52	D	38 - 44
53	X-RAY DIFFRACTION	53	D	45 - 54
54	X-RAY DIFFRACTION	54	D	55 - 59
55	X-RAY DIFFRACTION	55	D	60 - 64
56	X-RAY DIFFRACTION	56	D	65 - 70
57	X-RAY DIFFRACTION	57	D	71 - 78
58	X-RAY DIFFRACTION	58	D	79 - 88
59	X-RAY DIFFRACTION	59	D	89 - 94
60	X-RAY DIFFRACTION	60	D	95 - 99

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