PDB-3kzw: Crystal structure of cytosol aminopeptidase from Staphylococcus a...

ID or keywords:

Entry

Database: PDB / ID: 3kzw

Title

Crystal structure of cytosol aminopeptidase from Staphylococcus aureus COL

Components

Cytosol aminopeptidase

Keywords

HYDROLASE / Cytosol aminopeptidase / Aminopeptidase / Manganese / Metal-binding / Protease / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID

Function / homology

Function and homology information

leucyl aminopeptidase / metalloexopeptidase activity / aminopeptidase activity / manganese ion binding / cytoplasm
Similarity search - Function

Biological species

Staphylococcus aureus subsp. aureus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.7 Å

Authors

Hattne, J. / Dubrovska, I. / Halavaty, A. / Minasov, G. / Scott, P. / Shuvalova, L. / Winsor, J. / Otwinowski, Z. / Center for Structural Genomics of Infectious Diseases (CSGID)

History

Deposition	Dec 8, 2009	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 12, 2010	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Source and taxonomy / Version format compliance
Revision 1.2	Nov 1, 2017	Group: Refinement description / Category: software / Item: _software.name
Revision 1.3	Sep 6, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / 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 / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _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_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	3kzw.cif.gz	1 MB	Display	PDBx/mmCIF format
PDB format	pdb3kzw.ent.gz	868.6 KB	Display	PDB format
PDBx/mmJSON format	3kzw.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	3kzw_validation.pdf.gz	554.5 KB	Display	wwPDB validaton report
Full document	3kzw_full_validation.pdf.gz	574.3 KB	Display
Data in XML	3kzw_validation.xml.gz	177.4 KB	Display
Data in CIF	3kzw_validation.cif.gz	247.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/kz/3kzw ftp://data.pdbj.org/pub/pdb/validation_reports/kz/3kzw	HTTPS FTP

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Related structure data

Related structure data	1gytS S: Starting model for refinement
Similar structure data	1gyt-2 1gyt-1 3h8e-1 3h8g-d 6wvv-1 3h8f-d 4zy0-2 6eee-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
Other databases	TargetDB: IDP00662

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Cytosol aminopeptidase

B: Cytosol aminopeptidase

C: Cytosol aminopeptidase

D: Cytosol aminopeptidase

E: Cytosol aminopeptidase

F: Cytosol aminopeptidase

G: Cytosol aminopeptidase

H: Cytosol aminopeptidase

I: Cytosol aminopeptidase

J: Cytosol aminopeptidase

K: Cytosol aminopeptidase

L: Cytosol aminopeptidase

hetero molecules

686 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Cytosol aminopeptidase

B: Cytosol aminopeptidase

C: Cytosol aminopeptidase

D: Cytosol aminopeptidase

E: Cytosol aminopeptidase

F: Cytosol aminopeptidase

hetero molecules

defined by author&software
343 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

G: Cytosol aminopeptidase

H: Cytosol aminopeptidase

I: Cytosol aminopeptidase

J: Cytosol aminopeptidase

K: Cytosol aminopeptidase

L: Cytosol aminopeptidase

hetero molecules

defined by author&software
343 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	143.383, 154.733, 340.101
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
11	1	K
12	1	L

#1: Protein	Cytosol aminopeptidase Mass: 56930.312 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Staphylococcus aureus subsp. aureus (bacteria) Strain: COL / Gene: SACOL0945 / Plasmid: pMCSG19c / Production host: Escherichia coli (E. coli) / Strain (production host): BL21-DE3 References: UniProt: Q5HHE3, UniProt: A0A0H2WYH0*PLUS, leucyl aminopeptidase
#2: Chemical	... ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 67 / Source method: obtained synthetically / Formula: Cl
#3: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 19 / Source method: obtained synthetically / Formula: Na
#4: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: PO₄
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 698 / 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: 2.76 Å³/Da / Density % sol: 55.45 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop Details: 70% MPD, 0.1M HEPES, pH 7.5, 0.5M sodium chloride, 0.01M Tris-HCl, pH 8.3, JCSG+, VAPOR DIFFUSION, SITTING 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: 0.97872 Å
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Jul 25, 2008 / Details: Beryllium lenses
Radiation	Monochromator: Diamond [111] / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97872 Å / Relative weight: 1
Reflection	Resolution: 2.7→44.62 Å / Num. all: 207017 / Num. obs: 204154 / % possible obs: 98.8 % / Redundancy: 4.8 % / R_merge(I) obs: 0.139 / R_sym value: 0.139 / Net I/σ(I): 9.19

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Processing

Software

Name	Version	Classification
Blu-Ice	Max	data collection
PHASER		phasing
REFMAC	5.5.0109	refinement
HKL-3000		data reduction
HKL-3000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 1gyt

1gyt

Resolution: 2.7→44.62 Å / Cor.coef. F_o:F_c: 0.913 / Cor.coef. F_o:F_c free: 0.893 / SU B: 28.362 / SU ML: 0.262 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R Free: 0.391 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: The upper resolution limit was determined by an informativity criterium. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2402	8205	5 %	RANDOM
R_work	0.22139	-	-	-
all	0.22234	207017	-	-
obs	0.22234	155647	79.15 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 4.572 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0 Å²	0 Å²	0 Å²
2-	-	0.87 Å²	0 Å²
3-	-	-	-0.88 Å²

Refinement step

Cycle: LAST / Resolution: 2.7→44.62 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	45906	0	106	698	46710

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.006	0.022	46786
X-RAY DIFFRACTION	r_angle_refined_deg	0.841	1.952	63376
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	4.668	5	5915
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.524	25.64	2064
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.258	15	8195
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	13.611	15	120
X-RAY DIFFRACTION	r_chiral_restr	0.057	0.2	7319
X-RAY DIFFRACTION	r_gen_planes_refined	0.002	0.021	34856
X-RAY DIFFRACTION	r_mcbond_it	0.138	1.5	29419
X-RAY DIFFRACTION	r_mcangle_it	0.25	2	47596
X-RAY DIFFRACTION	r_scbond_it	0.18	3	17367
X-RAY DIFFRACTION	r_scangle_it	0.31	4.5	15780

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	1832	tight positional	0.01	0.05
B	1832	tight positional	0.01	0.05
C	1832	tight positional	0.01	0.05
D	1832	tight positional	0.01	0.05
E	1832	tight positional	0.01	0.05
F	1832	tight positional	0.01	0.05
G	1832	tight positional	0.01	0.05
H	1832	tight positional	0.01	0.05
I	1832	tight positional	0.01	0.05
J	1832	tight positional	0.01	0.05
K	1832	tight positional	0.01	0.05
L	1832	tight positional	0.01	0.05
A	1701	loose positional	0.02	5
B	1701	loose positional	0.01	5
C	1701	loose positional	0.02	5
D	1701	loose positional	0.07	5
E	1701	loose positional	0.02	5
F	1701	loose positional	0.02	5
G	1701	loose positional	0.07	5
H	1701	loose positional	0.03	5
I	1701	loose positional	0.01	5
J	1701	loose positional	0.08	5
K	1701	loose positional	0.01	5
L	1701	loose positional	0.01	5
A	1832	tight thermal	0.01	0.5
B	1832	tight thermal	0.01	0.5
C	1832	tight thermal	0.01	0.5
D	1832	tight thermal	0.01	0.5
E	1832	tight thermal	0.01	0.5
F	1832	tight thermal	0.01	0.5
G	1832	tight thermal	0.01	0.5
H	1832	tight thermal	0.01	0.5
I	1832	tight thermal	0.01	0.5
J	1832	tight thermal	0.01	0.5
K	1832	tight thermal	0.01	0.5
L	1832	tight thermal	0.01	0.5
A	1701	loose thermal	0.02	10
B	1701	loose thermal	0.01	10
C	1701	loose thermal	0.02	10
D	1701	loose thermal	0.02	10
E	1701	loose thermal	0.02	10
F	1701	loose thermal	0.01	10
G	1701	loose thermal	0.01	10
H	1701	loose thermal	0.01	10
I	1701	loose thermal	0.01	10
J	1701	loose thermal	0.01	10
K	1701	loose thermal	0.01	10
L	1701	loose thermal	0.01	10

LS refinement shell

Resolution: 2.7→2.771 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.322	177	-
R_work	0.271	3118	-
obs	-	3118	21.77 %

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	8.5024	-3.2322	-1.7771	7.3462	0.8723	3.4287	0.0677	0.476	0.5548	-0.714	0.1098	-0.9624	-0.3191	0.7498	-0.1775	0.1657	-0.1583	0.0571	0.6833	0.1027	0.17	30.1488	20.9973	40.3281
2	2.2144	-1.3574	-1.4326	2.039	0.7838	2.2558	0.062	0.1783	0.2026	-0.2208	-0.1236	-0.0503	-0.1616	0.307	0.0616	0.2765	-0.1145	-0.0093	0.4066	0.0627	0.1993	20.9005	21.8319	47.2666
3	9.4209	-2.2652	-5.9889	3.9306	3.007	7.6809	0.3583	0.8864	0.3427	-0.1154	-0.2123	-0.2381	-0.9057	0.1333	-0.146	0.3944	-0.1952	-0.0718	0.2773	0.1456	0.3648	20.0509	32.8137	44.8177
4	3.2437	0.0552	-0.7402	0.8298	0.5776	2.9211	-0.0354	0.0504	0.3323	-0.0997	0.0164	0.0573	-0.3271	0.138	0.019	0.2538	0.0151	-0.0721	0.0878	0.0219	0.236	-8.046	37.0114	60.1491
5	1.3822	-0.0982	0.0502	0.9435	0.2263	1.0627	-0.0445	0.1145	0.0469	-0.0961	-0.0432	0.042	-0.1198	0.0359	0.0877	0.2239	0.0071	-0.0519	0.1824	0.0411	0.143	-13.8892	25.7134	53.9762
6	3.1222	-0.9061	1.5618	6.6489	2.457	6.8544	-0.1151	0.2047	0.1248	-0.0113	-0.2389	0.8553	-0.0799	-0.8666	0.354	0.0298	-0.027	0.0543	0.8976	-0.0661	0.2995	-71.0599	10.2582	61.3362
7	3.8138	2.1248	1.1107	3.2296	1.4844	1.6286	0.0168	0.0638	0.3196	0.1777	-0.2013	0.3862	0.0649	-0.6415	0.1845	0.1589	0.0519	0.0098	0.6173	-0.0496	0.3193	-60.6751	13.0371	66.0048
8	0.8704	-1.3004	1.7291	4.9219	-1.6256	3.7661	-0.149	-0.3427	0.1684	0.08	-0.3069	0.3858	-0.3406	-0.8923	0.4559	0.3018	0.1045	0.0222	0.8867	-0.2131	0.4663	-65.5627	22.9774	69.2763
9	3.1007	1.0211	0.723	0.4961	-0.3305	2.8691	-0.0388	-0.0307	0.3884	0.0532	-0.0137	0.219	-0.2498	-0.2604	0.0526	0.2559	0.1333	-0.004	0.2546	-0.076	0.2759	-38.9671	31.6942	86.3421
10	1.4284	0.3633	0.415	1.1136	0.1225	1.4066	0.0292	-0.0521	0.0749	0.0844	-0.0471	0.1694	0.022	-0.3342	0.0179	0.155	0.0486	0.0264	0.3514	-0.051	0.1991	-38.9408	19.4243	93.4581
11	3.2258	1.4609	-1.182	5.3063	-1.2737	5.8003	0.456	-0.7109	-0.1375	1.041	-0.4242	-0.2788	-0.3273	0.1349	-0.0318	0.3445	-0.2054	-0.0964	0.5118	0.0423	0.0842	-1.1943	7.992	138.2983
12	0.5495	-0.3288	0.6256	3.8011	-1.9245	3.9444	0.1724	-0.3656	0.0334	0.3574	-0.2465	-0.2529	-0.1304	-0.1062	0.074	0.3355	-0.1049	-0.053	0.3876	-0.0429	0.1907	-2.9992	11.4193	127.2305
13	0.4356	-0.6364	1.3428	4.5228	0.5263	11.1658	-0.2039	-0.0605	0.2699	0.2541	-0.4964	-0.4396	-0.2916	0.3183	0.7003	0.4759	-0.1457	-0.0742	0.4139	-0.0413	0.2857	-0.0545	21.931	130.7493
14	2.0123	-0.6804	0.1274	0.8756	-0.9955	3.8051	-0.0993	-0.1667	0.1224	0.2153	0.0332	-0.0104	-0.2082	-0.1374	0.0661	0.2431	-0.0119	-0.0378	0.0897	-0.0375	0.1924	-0.6468	33.494	100.0922
15	0.9386	-0.1564	0.1419	1.2934	-0.2484	2.0168	-0.0103	-0.0682	0.063	0.1059	-0.0464	-0.1919	0.0192	0.0054	0.0567	0.1673	-0.0178	-0.0526	0.1092	-0.0144	0.1817	8.0647	23.283	95.5871
16	8.0749	-2.8651	1.6473	9.21	-0.552	3.6085	0.3619	0.714	-0.1809	-1.0935	-0.4066	0.7348	0.0798	-0.7528	0.0446	0.2872	0.1217	-0.0821	0.7465	-0.0592	0.0613	-57.1144	2.7214	38.1352
17	3.4139	-3.0496	1.1844	4.128	-0.9569	1.915	0.2919	0.3737	-0.0793	-0.3667	-0.2801	0.0255	0.0742	-0.5557	-0.0118	0.2299	-0.02	-0.0296	0.4965	-0.0238	0.1644	-47.8421	0.2465	45.0446
18	10.3966	-0.684	3.9292	6.7352	0.3947	1.5564	0.7564	0.8802	-0.0456	-0.3698	-0.6484	0.0519	0.3261	0.2447	-0.108	0.3704	0.0578	-0.0743	0.6552	-0.1902	0.193	-47.1065	-9.7962	39.3444
19	2.9679	-0.0814	1.363	0.7331	-0.8847	2.8668	0.0349	0.0776	-0.2865	-0.1133	0.0914	0.0101	0.3657	-0.2304	-0.1262	0.2436	-0.0545	0.0124	0.1378	-0.0345	0.1559	-19.0708	-17.4563	54.4943
20	1.5283	-0.1541	0.237	0.8273	-0.0958	1.6243	0.0267	0.1435	0.0409	-0.1035	-0.0188	-0.0236	0.0265	-0.0708	-0.0079	0.1725	-0.0153	0.0045	0.1867	-0.023	0.1048	-13.1722	-5.1097	50.7906
21	2.5386	1.1649	-1.4163	6.3831	-1.9873	6.3841	-0.1287	0.2932	-0.2945	-0.0902	-0.1135	-1.2068	0.1018	0.9565	0.2422	0.045	-0.0467	-0.0505	0.6778	0.0919	0.3702	43.8827	8.5948	61.3961
22	3.2687	2.6048	-0.5385	4.581	-0.6257	1.1669	-0.0013	0.2179	-0.2882	0.2808	-0.1581	-0.4614	0.0999	0.5604	0.1594	0.1721	0.0191	-0.0366	0.429	0.0659	0.2837	33.503	4.8848	65.3419
23	7.1091	-2.3348	-4.8811	3.1197	0.193	4.8256	0.0094	-0.2932	-0.7655	0.2067	-0.116	-0.3191	-0.0586	0.6405	0.1066	0.244	0.1559	-0.1354	0.4868	-0.158	1.1019	38.4168	-5.4931	66.4934
24	3.4542	1.37	-0.1603	1.1264	-0.4286	2.1487	0.0221	0.1906	-0.1482	0.0763	0.0022	-0.181	0.1928	0.1618	-0.0243	0.2475	0.066	-0.0439	0.0819	-0.0152	0.1884	11.7455	-17.6275	81.2273
25	1.3248	0.2595	-0.1133	1.242	0.0811	1.3152	0.0885	0.0084	0.0199	0.1121	-0.038	-0.1545	-0.0144	0.1234	-0.0505	0.1494	0.0123	-0.0537	0.1467	0.0128	0.1517	11.6894	-7.132	90.753
26	2.3462	1.8218	0.8419	3.9015	0.7988	7.9618	0.1694	-0.7258	-0.0624	0.8918	-0.204	0.231	0.4911	-0.5805	0.0346	0.4167	-0.2402	0.0909	0.8561	-0.0199	0.1106	-25.9115	-5.4157	136.748
27	1.1893	-0.1257	-1.0053	2.8178	2.2742	4.9704	0.2001	-0.457	-0.1207	0.3008	-0.2715	0.1962	0.3715	-0.5646	0.0714	0.3388	-0.1894	0.0247	0.5297	0.0511	0.1925	-24.1609	-6.4553	125.2788
28	3.5666	-4.4978	-1.7855	5.7924	1.0284	16.9819	-0.328	-0.3053	-0.0799	0.3325	0.2454	0.1372	0.7458	-0.7216	0.0826	0.4309	-0.4657	-0.043	0.6743	-0.0785	0.276	-27.181	-17.5087	126.5534
29	2.3305	-0.6093	-0.3626	0.4679	0.4884	4.1068	0.0937	-0.1785	-0.2188	0.2138	-0.0398	0.0322	0.4061	-0.2241	-0.0539	0.2696	-0.1145	-0.0397	0.2156	0.0418	0.1998	-26.6348	-22.3874	94.1282
30	1.0249	-0.1874	0.3496	1.3208	0.167	1.5154	0.0853	-0.1853	0.0264	0.1358	-0.1234	0.1168	0.064	-0.3072	0.0381	0.1683	-0.1144	0.0201	0.334	0.0086	0.163	-35.3307	-11.4069	91.8706
31	5.5093	1.9937	0.6212	4.3914	-0.7937	4.2845	0.1138	-1.063	-0.3866	0.8222	-0.1147	-0.9235	-0.1177	0.5171	0.0009	0.3739	0.1636	-0.1123	1.4878	-0.0717	0.2937	56.5603	-6.2429	23.0696
32	2.7775	2.6718	2.0424	3.5377	1.2446	3.1991	0.0576	-0.5008	-0.1032	0.3711	-0.0675	0.028	-0.1351	0.3733	0.0098	0.4823	0.2539	-0.0971	1.2562	0.0698	0.3137	47.3189	-8.5413	16.1942
33	4.8931	-2.5539	-0.6278	4.9121	-0.7715	1.8313	-0.216	-1.2385	-0.4585	0.687	-0.0254	0.1463	0.5385	-0.1803	0.2414	0.6906	0.0988	0.0316	1.3733	0.1358	0.4124	46.4644	-18.5686	21.7819
34	2.4359	0.421	0.5192	1.5265	0.8363	2.9492	-0.1132	-0.275	-0.3403	0.2376	0.1533	0.0499	0.3657	-0.0882	-0.0401	0.4143	0.1294	0.0731	0.6022	0.1988	0.3109	18.3724	-25.7775	6.3701
35	1.4452	0.3501	-0.1759	1.062	0.1167	1.3176	-0.0955	-0.4427	-0.1098	0.176	0.0568	0.031	0.1036	0.1088	0.0387	0.3663	0.1444	0.0286	0.6372	0.1274	0.2087	12.6125	-13.3834	10.1548
36	2.9802	-1.6371	1.6477	4.8383	-0.4039	6.4336	0.2347	0.9664	-0.1112	-0.7163	-0.1303	-0.1063	0.4828	0.2204	-0.1044	0.2363	0.1782	0.066	0.833	-0.0501	0.1607	26.0717	-13.0066	-75.7914
37	1.583	-0.4133	-0.8384	2.7843	-2.2729	5.7377	0.1309	0.4942	-0.1656	-0.24	-0.2419	-0.207	0.3646	0.2165	0.111	0.2421	0.0937	0.0382	0.5521	-0.0753	0.234	24.2156	-14.1262	-64.2797
38	2.1205	3.3093	-1.3056	5.7575	-0.6753	14.6337	0.1222	0.1192	-0.2799	0.0238	-0.1959	-0.2334	0.6313	0.8952	0.0737	0.4635	0.2859	-0.0556	0.549	-0.2009	0.3386	27.1649	-25.2041	-65.6106
39	2.3877	0.0487	-0.2623	0.5568	-0.4425	4.0176	-0.1095	0.0327	-0.4039	0.1105	0.0485	-0.0432	0.5146	0.0274	0.0611	0.3542	0.0497	0.018	0.2664	0.024	0.3874	26.2911	-30.352	-33.2344
40	1.3674	-0.1502	0.3675	1.1535	0.1136	2.1854	-0.0072	-0.0496	-0.1566	0.0274	-0.0172	-0.0517	0.0472	0.1669	0.0244	0.1898	0.0674	0.0324	0.3298	0.0306	0.2531	35.0032	-19.4247	-30.8158
41	3.2717	-0.3044	0.6602	10.8514	1.2993	4.4838	-0.2717	-0.2191	-0.3314	0.1868	0.1731	1.7236	0.044	-0.8172	0.0986	0.3032	0.1649	0.0968	1.0739	0.0328	0.4408	-44.2639	0.8619	-0.8233
42	3.0952	-2.6349	-0.0448	4.7778	0.5256	0.9712	-0.011	-0.1233	-0.4003	-0.1134	-0.1904	0.4941	0.0871	-0.5051	0.2014	0.3298	0.0511	0.0501	0.8334	0.0674	0.3248	-33.83	-2.9585	-4.7353
43	0.7581	0.5144	-1.4069	6.5779	-1.616	2.9877	-0.0755	0.304	-0.2949	-0.3467	-0.0485	0.7878	0.3944	-0.7848	0.124	0.5976	-0.1153	-0.0064	0.96	0.0043	0.7726	-38.8262	-13.3065	-6.0297
44	2.3401	-1.3091	-0.649	0.9241	0.0976	2.4799	-0.098	-0.2078	-0.4723	0.1311	0.0048	0.2069	0.3558	-0.2963	0.0932	0.3396	-0.0732	0.0915	0.5042	0.0858	0.4206	-12.1396	-25.4938	-20.6527
45	1.5795	-0.3006	-0.4148	1.2753	0.0319	1.4608	0.007	-0.0186	-0.2214	-0.0121	-0.0044	0.1782	0.0244	-0.3433	-0.0026	0.1987	0.0004	0.0086	0.5082	0.0246	0.2647	-11.9029	-14.9074	-30.0632
46	6.2341	2.7027	-0.5264	6.2489	-0.0672	3.9398	0.0319	-0.4639	0.2383	0.6757	-0.2318	0.4712	-0.3254	-0.5557	0.1998	0.4087	0.2726	0.1133	0.9814	-0.003	0.1885	-30.6131	12.9844	20.4542
47	3.568	2.7066	-3.0516	3.0782	-1.6601	3.3377	0.0648	-0.2593	0.0855	0.1945	-0.0993	-0.0316	-0.1357	-0.181	0.0345	0.4328	0.34	0.0368	0.9413	-0.0615	0.2652	-21.3028	13.8224	13.3437
48	7.2741	0.8001	-3.4816	3.4981	0.0506	1.7294	0.5717	-0.699	0.1137	-0.1311	-0.4898	-0.1256	-0.3686	0.2065	-0.0819	0.7767	0.451	0.1144	1.0032	-0.0406	0.3468	-20.4674	24.7515	16.9237
49	3.1249	-0.2403	-1.5786	0.4472	-0.7864	3.6572	0.1676	-0.2282	0.4265	0.078	0.0371	-0.1719	-0.6608	-0.0319	-0.2046	0.5174	0.1234	-0.0139	0.5003	-0.139	0.3463	7.8067	29.0137	0.9221
50	1.6884	0.0756	-0.3849	1.0936	-0.0026	1.6541	-0.0129	-0.399	0.1617	0.1099	0.0833	-0.0693	-0.196	0.0375	-0.0704	0.398	0.1299	-0.0304	0.6119	-0.153	0.2125	13.5237	17.583	7.1034
51	4.6401	-1.85	-1.2136	3.3238	1.3702	7.0072	0.1929	0.6925	-0.0138	-0.85	-0.0364	0.2672	-0.4764	-0.3092	-0.1566	0.3329	0.1995	-0.0917	0.8524	-0.0878	0.0891	1.3198	0.5406	-77.3056
52	0.4597	0.6771	1.0172	4.2196	2.4787	4.9172	0.0938	0.3638	0.0627	-0.1551	-0.0435	0.1865	-0.3513	-0.2161	-0.0503	0.2829	0.2142	0.0027	0.7645	0.0554	0.1986	3.066	3.9753	-66.2223
53	0.2197	1.0918	0.2426	6.1009	1.7889	8.963	-0.0684	0.0745	0.1327	-0.1736	-0.1881	0.599	-0.7079	-1.074	0.2565	0.5287	0.274	0.0451	0.6797	0.145	0.3119	0.1467	14.5536	-69.7296
54	2.234	0.557	0.4173	0.9655	1.0805	3.9327	0.0445	0.1681	0.4209	-0.1639	-0.0858	-0.0816	-0.4139	-0.0473	0.0413	0.4529	0.1639	0.0595	0.3425	0.0509	0.3042	0.5932	25.9021	-38.9532
55	1.4249	-0.0251	0.034	1.5507	0.2595	1.4141	0.024	0.0407	0.1038	-0.0532	-0.0709	0.0926	-0.1492	-0.2745	0.0469	0.2807	0.1775	0.0095	0.459	0.02	0.1952	-8.1708	15.6592	-34.5781
56	3.1323	-1.0036	0.8036	5.7293	-1.5982	7.2572	-0.2436	-0.8663	0.2893	0.224	0.2594	-0.9979	-0.0103	1.3064	-0.0158	0.2379	0.0438	-0.0906	1.1767	-0.1585	0.4142	70.8482	1.3813	0.1553
57	3.4902	-1.7934	1.2417	3.1915	-1.8345	1.6958	-0.1432	-0.6507	0.2652	-0.1116	0.0864	-0.2919	-0.0773	0.5626	0.0568	0.3411	-0.0539	-0.0468	0.8544	-0.1889	0.3905	60.3125	4.6429	-4.7082
58	0.3307	1.2458	0.236	6.711	0.3693	0.3175	0.016	0.0715	0.1439	0.0544	-0.3375	-0.4211	-0.0667	0.3281	0.3215	0.4363	-0.1496	-0.039	1.2259	-0.1524	0.7616	65.3244	14.4845	-7.8986
59	3.4774	-1.2451	0.5119	0.9017	0.1702	2.1104	-0.027	-0.1468	0.5976	-0.054	0.0749	-0.2709	-0.4065	0.1275	-0.0479	0.4532	-0.0646	0.0302	0.3796	-0.1259	0.4314	38.8348	23.5667	-25.0436
60	2.0209	-0.4345	0.5187	1.2244	0.0489	1.9112	0.0484	-0.1351	0.2235	-0.0581	0.0149	-0.2113	-0.1569	0.1688	-0.0634	0.2565	-0.048	0.0576	0.303	-0.0338	0.2726	38.7634	11.3565	-32.239

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	-2 - 48
2	X-RAY DIFFRACTION	2	A	49 - 143
3	X-RAY DIFFRACTION	3	A	144 - 169
4	X-RAY DIFFRACTION	4	A	170 - 285
5	X-RAY DIFFRACTION	5	A	286 - 491
6	X-RAY DIFFRACTION	6	B	-2 - 48
7	X-RAY DIFFRACTION	7	B	49 - 144
8	X-RAY DIFFRACTION	8	B	145 - 169
9	X-RAY DIFFRACTION	9	B	170 - 285
10	X-RAY DIFFRACTION	10	B	286 - 491
11	X-RAY DIFFRACTION	11	C	-2 - 48
12	X-RAY DIFFRACTION	12	C	49 - 144
13	X-RAY DIFFRACTION	13	C	145 - 169
14	X-RAY DIFFRACTION	14	C	170 - 285
15	X-RAY DIFFRACTION	15	C	286 - 491
16	X-RAY DIFFRACTION	16	D	-2 - 48
17	X-RAY DIFFRACTION	17	D	49 - 144
18	X-RAY DIFFRACTION	18	D	145 - 169
19	X-RAY DIFFRACTION	19	D	170 - 285
20	X-RAY DIFFRACTION	20	D	286 - 491
21	X-RAY DIFFRACTION	21	E	-2 - 48
22	X-RAY DIFFRACTION	22	E	49 - 144
23	X-RAY DIFFRACTION	23	E	145 - 169
24	X-RAY DIFFRACTION	24	E	170 - 285
25	X-RAY DIFFRACTION	25	E	286 - 491
26	X-RAY DIFFRACTION	26	F	-2 - 48
27	X-RAY DIFFRACTION	27	F	49 - 144
28	X-RAY DIFFRACTION	28	F	145 - 169
29	X-RAY DIFFRACTION	29	F	170 - 285
30	X-RAY DIFFRACTION	30	F	286 - 491
31	X-RAY DIFFRACTION	31	G	-2 - 48
32	X-RAY DIFFRACTION	32	G	49 - 144
33	X-RAY DIFFRACTION	33	G	145 - 169
34	X-RAY DIFFRACTION	34	G	170 - 285
35	X-RAY DIFFRACTION	35	G	286 - 491
36	X-RAY DIFFRACTION	36	H	-2 - 48
37	X-RAY DIFFRACTION	37	H	49 - 144
38	X-RAY DIFFRACTION	38	H	145 - 169
39	X-RAY DIFFRACTION	39	H	170 - 285
40	X-RAY DIFFRACTION	40	H	286 - 491
41	X-RAY DIFFRACTION	41	I	-2 - 48
42	X-RAY DIFFRACTION	42	I	49 - 144
43	X-RAY DIFFRACTION	43	I	145 - 169
44	X-RAY DIFFRACTION	44	I	170 - 285
45	X-RAY DIFFRACTION	45	I	286 - 491
46	X-RAY DIFFRACTION	46	J	-2 - 48
47	X-RAY DIFFRACTION	47	J	49 - 144
48	X-RAY DIFFRACTION	48	J	145 - 169
49	X-RAY DIFFRACTION	49	J	170 - 285
50	X-RAY DIFFRACTION	50	J	286 - 491
51	X-RAY DIFFRACTION	51	K	-2 - 48
52	X-RAY DIFFRACTION	52	K	49 - 144
53	X-RAY DIFFRACTION	53	K	145 - 169
54	X-RAY DIFFRACTION	54	K	170 - 285
55	X-RAY DIFFRACTION	55	K	286 - 491
56	X-RAY DIFFRACTION	56	L	-1 - 48
57	X-RAY DIFFRACTION	57	L	49 - 144
58	X-RAY DIFFRACTION	58	L	145 - 169
59	X-RAY DIFFRACTION	59	L	170 - 285
60	X-RAY DIFFRACTION	60	L	286 - 491

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