PDB-4bnk: Crystal structure of S. aureus FabI in complex with NADP and 5-fl...

ID or keywords:

Entry

Database: PDB / ID: 4bnk

Title

Crystal structure of S. aureus FabI in complex with NADP and 5-fluoro- 2-phenoxyphenol

Components

ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

Keywords

OXIDOREDUCTASE / SHORT-CHAIN DEHYDROGENASE/REDUCTASE SUPERFAMILY / FATTY ACID BIOSYNTHESIS / LIPID SYNTHESIS / SAFABI

Function / homology

Function and homology information

: / enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific) / enoyl-[acyl-carrier-protein] reductase (NADPH) activity / enoyl-[acyl-carrier-protein] reductase (NADH) activity / fatty acid biosynthetic process / nucleotide binding / identical protein binding
Similarity search - Function

Biological species

STAPHYLOCOCCUS AUREUS SUBSP. AUREUS (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.5 Å

Authors

Schiebel, J. / Chang, A. / Bommineni, G.R. / Tonge, P.J. / Kisker, C.

Citation

Journal: Biochemistry / Year: 2013
Title: Rational Optimization of Drug-Target Residence Time: Insights from Inhibitor Binding to the S. Aureus Fabi Enzyme-Product Complex.
Authors: Chang, A. / Schiebel, J. / Yu, W. / Bommineni, G.R. / Pan, P. / Baxter, M.V. / Khanna, A. / Sotriffer, C.A. / Kisker, C.F. / Tonge, P.J.

History

Deposition	May 15, 2013	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jun 5, 2013	Provider: repository / Type: Initial release
Revision 1.1	Jul 3, 2013	Group: Database references
Revision 1.2	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _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	4bnk.cif.gz	815.2 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	4bnk_validation.pdf.gz	2.9 MB	Display	wwPDB validaton report
Full document	4bnk_full_validation.pdf.gz	3 MB	Display
Data in XML	4bnk_validation.xml.gz	87.5 KB	Display
Data in CIF	4bnk_validation.cif.gz	115.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/bn/4bnk ftp://data.pdbj.org/pub/pdb/validation_reports/bn/4bnk	HTTPS FTP

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Related structure data

Related structure data	4bnfC 4bngC 4bnhC 4bniC 4bnjC 4bnlC 4bnmC 4bnnC 4alkS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4cuz-1 4cv1-1 4cv1-2 2op1-1 4d45-1 3f4b-d 1nhg-2 4d41-2 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	#90 - Jun 2007 Fatty Acid Synthase similarity (2) #235 - Jul 2019 AMPA Receptor similarity (1) #191 - Nov 2015 Glutamate-gated Chloride Receptors similarity (1) #77 - May 2006 Glucose Oxidase similarity (1)

Deposited unit

A: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

B: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

C: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

D: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

E: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

F: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

G: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

H: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

hetero molecules

258 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

B: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

C: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

D: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

hetero molecules

defined by author&software
129 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

F: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

G: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

H: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

hetero molecules

defined by author&software
129 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	90.610, 95.010, 94.950
Angle α, β, γ (deg.)	98.12, 97.00, 112.79
Int Tables number	1
Space group name H-M	P1

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH] / ENOYL-ACP REDUCTASE / ENR Mass: 31144.240 Da / Num. of mol.: 8 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) STAPHYLOCOCCUS AUREUS SUBSP. AUREUS (bacteria) Strain: N315 / Plasmid: PETM-11 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) References: UniProt: Q7A6D8, UniProt: A0A0H3JLH9*PLUS, EC: 1.3.1.10

#1: Protein

ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH] / ENOYL-ACP REDUCTASE / ENR

Mass: 31144.240 Da / Num. of mol.: 8 / Mutation: YES
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

STAPHYLOCOCCUS AUREUS SUBSP. AUREUS (bacteria)
Strain: N315 / Plasmid: PETM-11 / Production host:

ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: Q7A6D8, UniProt: A0A0H3JLH9*PLUS, EC: 1.3.1.10

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Non-polymers , 5 types, 810 molecules

#2: Chemical	ChemComp-NAP / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE Mass: 743.405 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₂₈N₇O₁₇P₃
#3: Chemical	ChemComp-FPL / 5-fluoro-2-phenoxyphenol Mass: 204.197 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₂H₉FO₂
#4: Chemical	ChemComp-GLU / GLUTAMIC ACID Type: L-peptide linking / Mass: 147.129 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₅H₉NO₄
#5: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 788 / 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: 2.94 Å³/Da / Density % sol: 58 % / Description: NONE
Crystal grow	pH: 6.5 / Details: 0.1 M NA/K-PHOSPHATE PH 6.5, 36% MPD

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.9184
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Jun 10, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9184 Å / Relative weight: 1
Reflection	Resolution: 2.5→46.11 Å / Num. obs: 94724 / % possible obs: 96.6 % / Observed criterion σ(I): 6 / Redundancy: 3.3 % / R_merge(I) obs: 0.12 / Net I/σ(I): 7.2
Reflection shell	Resolution: 2.5→2.64 Å / Redundancy: 3.3 % / R_merge(I) obs: 0.57 / Mean I/σ(I) obs: 2 / % possible all: 96

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Processing

Software

Name	Version	Classification
REFMAC	5.5.0109	refinement
iMOSFLM		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4ALK

4alk

Resolution: 2.5→46.11 Å / Cor.coef. F_o:F_c: 0.948 / Cor.coef. F_o:F_c free: 0.893 / SU B: 19.337 / SU ML: 0.211 / Cross valid method: THROUGHOUT / ESU R: 0.411 / ESU R Free: 0.28 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.25006	4746	5 %	RANDOM
R_work	0.17998	-	-	-
obs	0.18354	89978	96.59 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 45.587 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	4.11 Å²	2.09 Å²	0.56 Å²
2-	-	-0.76 Å²	-0.14 Å²
3-	-	-	-1.64 Å²

Refinement step

Cycle: LAST / Resolution: 2.5→46.11 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15668	0	555	788	17011

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.018	0.022	16524
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.814	1.997	22366
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.7	5	2042
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	39.687	25.075	735
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.671	15	2875
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.182	15	89
X-RAY DIFFRACTION	r_chiral_restr	0.113	0.2	2524
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	12641
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	0.694	1.5	10106
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.267	2	16177
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	2.219	3	6418
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	3.525	4.5	6182
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.5→2.565 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.337	361	-
R_work	0.257	6612	-
obs	-	-	95.99 %

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	4.7867	-0.2359	0.9389	0.661	-1.2365	4.2702	-0.1384	-0.2661	-0.7307	-0.0256	-0.0506	0.2324	0.5792	-0.2251	0.1891	0.3033	-0.0726	0.1217	0.1404	-0.0443	0.4983	-10.904	-13.1987	-36.0797
2	1.4416	-1.3182	1.1909	2.081	-0.3319	3.882	-0.0031	-0.1463	-0.7649	0.206	0.0752	0.7659	0.5962	-0.1181	-0.0721	0.2936	-0.0088	0.0932	0.1153	0.0838	0.525	-6.9605	-20.8048	-34.0462
3	3.0831	0.6006	0.2667	2.8134	-0.3662	2.1581	-0.101	0.1176	-0.3762	-0.0914	0.0177	-0.0419	0.2847	0.1065	0.0833	0.1896	0.0162	0.0364	0.1078	0.0421	0.1556	2.2547	-14.4395	-42.7355
4	2.5174	1.3055	0.0226	2.0887	0.6474	0.4641	0.0478	0.1886	-0.122	-0.0512	-0.0921	0.0708	0.111	0.0394	0.0443	0.247	0.0435	0.0014	0.2072	0.0307	0.169	4.3891	-2.9474	-43.7253
5	1.0193	-0.4209	-0.4098	1.0776	-0.5026	0.6681	-0.0007	-0.0058	-0.0848	-0.0797	0.0158	0.1354	0.0766	-0.0176	-0.0151	0.2367	-0.0017	-0.0093	0.2518	-0.0145	0.1824	-1.3815	0.7804	-44.8657
6	4.4524	-1.5869	-1.6679	10.2944	5.5063	4.0874	-0.2885	-0.6617	0.2286	0.7666	0.2978	-0.5811	0.1819	0.2274	-0.0093	0.2957	0.002	-0.0841	0.3352	0.0528	0.2344	-0.4001	3.452	-23.3241
7	2.7018	-0.8035	-1.3657	0.7671	0.3676	0.7727	-0.0242	0.0443	-0.2843	0.0011	-0.1093	0.1638	0.0088	-0.1729	0.1335	0.2172	-0.0323	-0.0142	0.3371	0.0091	0.3008	-12.1959	2.8381	-36.267
8	0.4845	-0.8448	-0.6684	1.7433	0.5685	5.9811	0.0059	0.0568	0.2342	-0.3059	-0.1546	-0.5282	-0.0487	0.3133	0.1487	0.3143	-0.0448	0.0939	0.2275	0.0425	0.3778	23.8914	23.5244	-54.9333
9	1.6987	-0.3055	0.6187	4.8553	2.6695	3.9014	0.198	0.003	0.3261	-0.5165	-0.1006	-0.8576	-0.2672	0.634	-0.0974	0.2102	-0.0867	0.1567	0.369	0.0617	0.3766	31.1997	19.9819	-58.0606
10	0.7955	-0.3353	-0.1724	2.7964	1.7374	3.5681	-0.048	-0.0526	-0.0412	-0.1746	0.0613	-0.4416	0.0352	0.3151	-0.0133	0.1552	-0.0455	0.0927	0.1972	0.0648	0.1827	25.632	9.5939	-49.502
11	2.8959	0.8891	1.0402	2.1648	1.0329	1.7131	-0.0898	0.099	0.0746	-0.0286	0.0817	-0.1408	0.1219	0.2204	0.008	0.1515	0.0045	0.0643	0.2244	0.03	0.0772	14.4264	7.5673	-47.5565
12	1.3331	0.2734	-0.5315	0.9977	-0.3845	0.5099	-0.0056	-0.0323	0.0773	-0.1792	-0.0045	-0.1978	-0.1223	-0.1362	0.0101	0.2477	0.0398	0.0141	0.2449	0.0111	0.2158	10.9943	13.0804	-45.5626
13	7.8072	-2.2344	-1.2602	9.2659	3.3105	1.2453	0.5764	1.3211	-0.9164	-0.6573	-0.7407	0.3037	-0.262	-0.2299	0.1643	0.5293	0.1024	0.0327	0.5218	-0.0674	0.1634	5.8282	14.1674	-66.9518
14	0.6337	-0.6723	0.6776	1.6949	-0.6583	2.3631	0.1915	-0.1013	0.1166	-0.2688	-0.1577	-0.0738	-0.0241	-0.1022	-0.0339	0.2651	-0.0023	0.0527	0.1973	-0.0024	0.1869	7.9793	24.5496	-53.0583
15	0.8636	-0.0137	0.4783	1.3907	1.9924	3.1867	-0.0346	-0.0772	0.3638	-0.1098	0.1465	-0.1787	-0.2659	0.2604	-0.1119	0.3959	-0.0325	0.0942	0.2197	-0.0252	0.4677	6.3062	44.299	-42.6145
16	5.9119	0.4544	-2.0808	1.8299	2.2614	4.0833	0.1103	-0.1234	0.7283	-0.3439	-0.0026	0.0352	-0.6033	0.0663	-0.1077	0.4967	0.0203	-0.0209	0.0479	0.0482	0.497	2.5501	51.9993	-39.8865
17	1.5045	1.2296	-0.6365	2.1576	-0.0448	3.0595	0.026	0.0932	0.389	-0.3179	0.0092	0.3163	-0.3952	-0.2899	-0.0352	0.2628	0.1106	-0.002	0.0895	0.0027	0.2882	-9.1431	44.7295	-44.365
18	1.7195	0.3985	-0.6935	2.0969	-0.4576	1.3042	0.0418	0.1806	0.2404	-0.2003	-0.0434	0.0975	-0.1987	-0.2415	0.0016	0.2699	0.0675	-0.0578	0.128	-0.0528	0.1756	-11.213	33.5554	-43.7261
19	0.8282	-0.1837	-0.6829	1.0736	0.4438	3.353	0.0129	0.0265	0.0255	-0.1409	-0.1657	-0.0704	-0.1972	-0.1819	0.1528	0.2574	0.0611	0.0018	0.1453	-0.0128	0.154	-6.1119	29.5783	-45.9263
20	10.992	-3.241	-0.566	1.5073	1.2692	2.4217	-0.9682	-1.2527	-0.2987	0.4765	0.8212	0.1701	0.2365	0.6634	0.147	0.5706	0.2105	0.0885	0.6211	0.0414	0.3806	-0.1569	29.3219	-24.834
21	2.2872	0.8108	0.2936	0.6473	0.5726	1.3404	0.0101	-0.0934	0.1684	-0.1109	0.0249	-0.1602	0.1221	0.164	-0.035	0.2639	-0.0022	0.0729	0.1615	-0.0096	0.2795	6.903	28.1793	-40.6366
22	2.5191	-0.0908	-0.4853	5.1723	0.0325	0.2588	0.057	0.1438	-0.3452	-0.1854	-0.2702	0.9706	0.0039	-0.3382	0.2133	0.0979	-0.036	-0.1062	0.6282	-0.241	0.5291	-32.8668	6.3909	-44.8459
23	1.0754	-1.905	-0.1631	13.8719	0.9889	4.1365	0.1981	0.2361	-0.3493	-0.4196	-0.2907	0.9927	-0.0876	-0.6517	0.0926	0.0603	-0.0081	-0.1453	0.4697	-0.0641	0.5975	-40.9525	10.0827	-45.914
24	3.7281	1.4078	-0.9401	4.5891	-2.5562	3.2645	-0.0135	0.1803	0.1395	-0.1301	-0.1296	0.548	-0.0666	-0.451	0.1431	0.0556	0.0537	-0.1374	0.3384	-0.1416	0.3647	-33.2032	20.4595	-40.5887
25	2.118	-0.1524	-0.7157	2.7646	-0.6336	1.1757	0.0281	-0.0208	0.0471	-0.0476	-0.088	0.3598	-0.1488	-0.2266	0.0599	0.1586	0.077	-0.1071	0.2298	-0.0816	0.1915	-21.8987	22.906	-42.7414
26	0.8319	-0.4496	-0.0668	1.1785	0.2265	0.0482	0.0173	0.0571	-0.1405	-0.1094	-0.0474	0.3135	-0.0102	-0.0306	0.0301	0.249	0.0326	-0.1178	0.2947	-0.0337	0.2719	-17.7722	17.5886	-41.4992
27	0.456	0.7917	0.5206	3.8929	-0.7339	1.8473	-0.1794	0.2192	0.1338	-0.4181	0.1133	0.1249	-0.024	0.052	0.0661	0.4543	0.0105	-0.2534	0.8356	0.1389	0.3832	-19.7927	13.9152	-62.7561
28	1.5216	0.3667	-0.5243	2.5286	-0.6721	1.6529	0.0185	0.1641	-0.1772	-0.2059	-0.0018	0.3668	0.1462	-0.1124	-0.0167	0.1314	0.0127	-0.1243	0.238	-0.0623	0.2231	-16.8887	5.2996	-47.7583
29	4.3089	-2.7098	0.1285	5.0638	1.0227	2.4663	0.262	-0.0222	0.4914	-0.4445	-0.0745	-0.2347	-0.3961	0.3506	-0.1876	0.2126	-0.1615	0.0418	0.2351	0.0446	0.2256	33.9005	-4.3758	-19.1453
30	3.3102	-0.1366	0.2869	3.5512	-0.726	3.3332	0.0238	0.4935	0.4323	-0.4156	-0.1137	-0.3116	-0.6476	0.6236	0.0899	0.3122	-0.1088	0.0514	0.2056	0.0565	0.1678	33.13	-1.3761	-27.3528
31	4.3057	-0.3457	0.6803	2.7479	-0.7017	1.6841	0.1364	0.164	-0.0613	-0.3896	-0.0585	-0.1669	-0.1256	0.1458	-0.0779	0.2281	-0.0442	0.0253	0.1531	0.0331	0.134	29.2425	-14.8981	-28.301
32	1.4276	0.9227	-0.4971	0.9612	-0.0628	1.0307	0.0208	0.1058	0.0986	-0.1928	0.0103	-0.0026	-0.0108	0.1353	-0.0312	0.2635	0.0411	0.0106	0.211	0.0208	0.1945	23.4861	-21.3336	-20.2963
33	0.268	0.2216	-0.2286	1.155	-0.261	0.9802	0.0408	-0.0331	-0.0292	-0.0742	-0.0228	-0.0559	-0.0307	0.1572	-0.018	0.2128	0.0311	-0.0006	0.2325	-0.0203	0.2146	26.4843	-21.2709	-14.1546
34	7.5609	0.407	-2.7272	2.1052	1.7647	3.6891	0.1949	0.7446	0.6016	-0.066	-0.0416	0.3908	-0.3204	-1.147	-0.1533	0.3289	0.154	0.0147	0.7208	0.2342	0.408	12.0825	-5.2706	-10.2522
35	0.5214	0.8941	0.0433	2.1377	0.5542	2.8553	-0.0478	-0.1343	0.0156	-0.0174	0.1037	-0.017	-0.329	0.3113	-0.0559	0.165	-0.0199	-0.0277	0.2581	0.0033	0.1799	28.0464	-10.4155	-5.3291
36	0.9929	-1.8764	-0.2666	4.4064	-0.9038	4.8877	-0.0519	0.0177	-0.1472	-0.2937	0.061	0.054	0.6254	-0.1638	-0.0091	0.2943	-0.1139	0.0185	0.0921	-0.0184	0.2359	4.5548	-49.0882	-11.3053
37	4.5209	-0.9633	-2.149	0.4873	1.2574	6.551	-0.0034	0.0896	-0.4697	0.0552	-0.0216	0.3082	0.9913	-0.2187	0.0249	0.483	-0.1071	-0.0337	0.118	-0.0352	0.4674	3.0356	-53.1832	-18.8023
38	1.97	-0.5497	-1.2445	2.0144	0.4701	1.5945	0.0667	0.1252	-0.0432	-0.3144	-0.0664	0.1832	0.0939	-0.205	-0.0003	0.2469	-0.0424	-0.0292	0.1461	-0.0264	0.2027	6.4176	-39.9503	-23.1558
39	2.177	0.0244	-0.4837	0.9117	0.1732	1.6004	0.0762	0.1155	-0.1048	-0.1384	-0.011	0.0886	0.1304	-0.0886	-0.0653	0.2449	0.0291	-0.0098	0.0935	-0.0245	0.188	14.0161	-32.7853	-18.1605
40	0.7215	0.7667	0.0466	1.7516	0.2607	0.8821	0.0069	-0.1161	0.0446	-0.073	0.0152	-0.0132	0.2755	-0.0123	-0.022	0.2565	0.0101	0.013	0.2155	0.0157	0.2091	13.0943	-32.033	-11.4509
41	4.3273	2.7338	1.7545	2.2686	-0.2348	6.1358	-0.1447	0.278	-0.5766	-0.2444	0.2839	-0.3158	0.4903	0.7386	-0.1392	0.3956	0.1136	0.03	0.3845	-0.0065	0.4506	28.2714	-47.753	-9.3799
42	1.5674	-0.8535	-0.7067	1.9661	-0.3389	1.1937	-0.1709	-0.1973	0.0002	0.1451	0.0837	0.0908	0.3706	-0.023	0.0872	0.3163	-0.0282	0.0506	0.1678	-0.0144	0.2117	14.4337	-41.2494	-1.121
43	4.2292	-0.4944	-0.2343	0.0667	0.0463	0.0724	0.0206	-0.1708	-0.4109	0.0501	-0.0231	0.0655	0.1013	-0.104	0.0025	0.4129	-0.1213	0.0893	0.2622	0.0316	0.2153	1.2527	-40.2784	16.9381
44	2.0491	-0.4845	0.1557	5.5971	6.3297	7.4222	-0.141	-0.4003	-0.2899	0.3919	-0.2765	0.4494	0.4714	-0.5187	0.4175	0.4012	-0.1439	0.1421	0.3044	0.1062	0.2072	-1.1257	-39.4192	25.6991
45	2.1938	-0.4863	-0.6932	4.5656	-0.1099	1.2941	-0.041	-0.4409	-0.0418	0.4092	-0.0718	-0.1498	0.1918	0.0484	0.1128	0.274	-0.0062	0.0164	0.2571	0.0237	0.0301	12.7734	-34.9812	26.0849
46	1.0695	-0.1934	-0.406	2.4851	-0.2324	2.1878	0.0035	-0.2514	-0.0916	0.2114	0.0302	-0.0279	0.3036	0.1955	-0.0337	0.1945	0.0696	0.0349	0.2294	0.0556	0.1257	18.5617	-29.1288	18.2748
47	1.3098	-0.9467	-0.9045	1.9575	0.0794	2.0811	0.0196	-0.2047	0.0972	0.113	-0.0058	-0.1168	0.1786	0.0901	-0.0138	0.241	0.037	0.0069	0.2201	-0.0021	0.1799	17.7814	-31.3802	11.8805
48	5.7654	-0.0033	6.2388	3.1558	1.5716	11.0306	-0.3769	-0.2122	0.0761	0.417	0.1296	0.5966	-1.3723	-0.5127	0.2472	0.4857	0.0989	0.1139	0.2562	-0.0501	0.3055	1.7786	-16.7653	10.0298
49	1.0715	0.5241	-0.077	1.0222	0.756	1.351	-0.1256	-0.0857	-0.1019	0.0364	-0.0418	0.1198	0.0899	-0.1439	0.1674	0.1933	-0.0232	0.0263	0.198	0.0111	0.188	6.4956	-32.357	3.7148
50	4.3282	-0.148	-0.2424	0.7373	-1.6996	4.32	-0.0295	-0.3279	0.2845	0.1546	-0.1442	-0.2069	-0.4334	0.6367	0.1737	0.1835	-0.1276	-0.049	0.5672	-0.1271	0.3346	45.8148	-9.942	8.6879
51	4.4145	0.8849	-3.6236	3.9811	-1.9402	6.989	0.1727	-0.362	-0.0414	0.3265	0.0207	-0.5564	-0.5076	1.225	-0.1934	0.1661	-0.1983	-0.1664	0.6798	-0.0881	0.3855	50.589	-8.9443	15.8311
52	3.344	1.3951	0.1793	4.5078	-0.1169	2.4779	0.0812	-0.5484	0.0355	0.2805	-0.0818	-0.3369	-0.159	0.4152	0.0006	0.1503	-0.0326	-0.091	0.4577	-0.0878	0.0943	37.7482	-12.2652	20.7026
53	0.8315	0.6143	0.1962	0.6809	-0.0791	2.4777	0.0385	-0.2082	0.032	0.1764	0.0445	0.024	-0.0585	0.4092	-0.083	0.2074	0.0898	-0.0115	0.4398	-0.0177	0.1745	29.9352	-19.5763	15.5233
54	1.3986	-0.1843	-0.1447	0.7571	-0.1441	1.6806	-0.1428	-0.1629	0.0695	0.2895	0.1016	-0.2263	-0.1873	0.2595	0.0412	0.2148	0.016	-0.0499	0.3468	-0.0254	0.2164	28.6528	-18.1503	9.2861
55	0.7282	-0.0898	-1.1361	1.5421	-1.2084	2.9905	-0.3281	0.0089	0.0429	0.1569	-0.0267	-0.5983	0.452	-0.0491	0.3548	0.3042	0.0964	-0.1954	0.6277	0.0961	0.6675	43.7494	-33.1591	5.4848
56	1.1547	0.5186	-0.4442	2.2007	0.2831	1.7338	-0.0175	-0.2042	-0.0089	0.059	-0.0242	-0.2757	-0.0356	0.4347	0.0417	0.0956	0.0106	-0.0192	0.3142	0.0137	0.1853	37.1338	-18.5747	-1.7776

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	3 - 29
2	X-RAY DIFFRACTION	2	A	30 - 61
3	X-RAY DIFFRACTION	3	A	62 - 104
4	X-RAY DIFFRACTION	4	A	105 - 154
5	X-RAY DIFFRACTION	5	A	155 - 193
6	X-RAY DIFFRACTION	6	A	194 - 214
7	X-RAY DIFFRACTION	7	A	215 - 256
8	X-RAY DIFFRACTION	8	B	3 - 29
9	X-RAY DIFFRACTION	9	B	30 - 61
10	X-RAY DIFFRACTION	10	B	62 - 104
11	X-RAY DIFFRACTION	11	B	105 - 154
12	X-RAY DIFFRACTION	12	B	155 - 193
13	X-RAY DIFFRACTION	13	B	194 - 214
14	X-RAY DIFFRACTION	14	B	215 - 256
15	X-RAY DIFFRACTION	15	C	3 - 29
16	X-RAY DIFFRACTION	16	C	30 - 61
17	X-RAY DIFFRACTION	17	C	62 - 104
18	X-RAY DIFFRACTION	18	C	105 - 154
19	X-RAY DIFFRACTION	19	C	155 - 193
20	X-RAY DIFFRACTION	20	C	194 - 214
21	X-RAY DIFFRACTION	21	C	215 - 256
22	X-RAY DIFFRACTION	22	D	3 - 29
23	X-RAY DIFFRACTION	23	D	30 - 61
24	X-RAY DIFFRACTION	24	D	62 - 104
25	X-RAY DIFFRACTION	25	D	105 - 154
26	X-RAY DIFFRACTION	26	D	155 - 193
27	X-RAY DIFFRACTION	27	D	194 - 214
28	X-RAY DIFFRACTION	28	D	215 - 256
29	X-RAY DIFFRACTION	29	E	3 - 29
30	X-RAY DIFFRACTION	30	E	30 - 61
31	X-RAY DIFFRACTION	31	E	62 - 104
32	X-RAY DIFFRACTION	32	E	105 - 154
33	X-RAY DIFFRACTION	33	E	155 - 193
34	X-RAY DIFFRACTION	34	E	194 - 214
35	X-RAY DIFFRACTION	35	E	215 - 256
36	X-RAY DIFFRACTION	36	F	3 - 29
37	X-RAY DIFFRACTION	37	F	30 - 61
38	X-RAY DIFFRACTION	38	F	62 - 104
39	X-RAY DIFFRACTION	39	F	105 - 154
40	X-RAY DIFFRACTION	40	F	155 - 193
41	X-RAY DIFFRACTION	41	F	194 - 214
42	X-RAY DIFFRACTION	42	F	215 - 256
43	X-RAY DIFFRACTION	43	G	3 - 29
44	X-RAY DIFFRACTION	44	G	30 - 61
45	X-RAY DIFFRACTION	45	G	62 - 104
46	X-RAY DIFFRACTION	46	G	105 - 154
47	X-RAY DIFFRACTION	47	G	155 - 193
48	X-RAY DIFFRACTION	48	G	194 - 214
49	X-RAY DIFFRACTION	49	G	215 - 256
50	X-RAY DIFFRACTION	50	H	3 - 29
51	X-RAY DIFFRACTION	51	H	30 - 61
52	X-RAY DIFFRACTION	52	H	62 - 104
53	X-RAY DIFFRACTION	53	H	105 - 154
54	X-RAY DIFFRACTION	54	H	155 - 193
55	X-RAY DIFFRACTION	55	H	194 - 214
56	X-RAY DIFFRACTION	56	H	215 - 256

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