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- PDB-3zp4: Arg90Cit chorismate mutase of Bacillus subtilis in complex with a... -

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Open data

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Basic information

Entry

Database: PDB / ID: 3zp4

Title

Arg90Cit chorismate mutase of Bacillus subtilis in complex with a transition state analog

Components

CHORISMATE MUTASE AROH

Keywords

ISOMERASE / PSEUDO-ALPHA BETA-BARREL /

NON-PROTEINOGENIC AMINO ACID /

SEMI-SYNTHETIC /

TRANSITION STATE ANALOG

Function / homology

Function and homology information

chorismate metabolic process /

chorismate mutase /

chorismate mutase activity / aromatic amino acid family biosynthetic process / amino acid biosynthetic process /

cytoplasm
Similarity search - Function

Biological species

BACILLUS SUBTILIS (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.798 Å

Authors

Burschowsky, D. / vanEerde, A. / Okvist, M. / Kienhofer, A. / Kast, P. / Hilvert, D. / Krengel, U.

Citation

Journal: Proc.Natl.Acad.Sci.USA / Year: 2014
Title: Electrostatic Transition State Stabilization Rather Than Reactant Destabilization Provides the Chemical Basis for Efficient Chorismate Mutase Catalysis.
Authors: Burschowsky, D. / Van Eerde, A. / Okvist, M. / Kienhofer, A. / Kast, P. / Hilvert, D. / Krengel, U.

History

Deposition	Feb 26, 2013	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Apr 16, 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	Dec 10, 2014	Group: Database references
Revision 1.4	Dec 24, 2014	Group: Database references
Revision 2.0	Nov 15, 2023	Group: Atomic model / Data collection ...Atomic model / Data collection / Database references / Derived calculations / Other Category: atom_site / atom_site_anisotrop ...atom_site / atom_site_anisotrop / chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / struct_conn / struct_site Item: _atom_site.auth_atom_id / _atom_site.label_atom_id ..._atom_site.auth_atom_id / _atom_site.label_atom_id / _atom_site_anisotrop.pdbx_auth_atom_id / _atom_site_anisotrop.pdbx_label_atom_id / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 2.1	Dec 20, 2023	Group: Refinement description / Category: pdbx_initial_refinement_model

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Structure visualization

Structure viewer	Molecule: MolmilJmol/JSmol

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Downloads & links

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Download

PDBx/mmCIF format	3zp4.cif.gz	304.5 KB	Display	PDBx/mmCIF format
PDB format	pdb3zp4.ent.gz	254.4 KB	Display	PDB format
PDBx/mmJSON format	3zp4.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/zp/3zp4 ftp://data.pdbj.org/pub/pdb/validation_reports/zp/3zp4	HTTPS FTP

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Related structure data

Related structure data	3zo8C 3zopC 3zp7C 1dbfS 3zp8 C: citing same article (ref.) S: Starting model for refinement
Similar structure data	3zo8-2 3zo8-1 3zop-1 3zp7-2 1com-4 2chs-3 2chs-2 1fnj-1 3zop-2 2cht-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	#124 - Apr 2010 Concanavalin A and Circular Permutation similarity (5)

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Assembly

Deposited unit

A: CHORISMATE MUTASE AROH

B: CHORISMATE MUTASE AROH

C: CHORISMATE MUTASE AROH

D: CHORISMATE MUTASE AROH

E: CHORISMATE MUTASE AROH

F: CHORISMATE MUTASE AROH

hetero molecules

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

A: CHORISMATE MUTASE AROH

B: CHORISMATE MUTASE AROH

C: CHORISMATE MUTASE AROH

hetero molecules

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

D: CHORISMATE MUTASE AROH

E: CHORISMATE MUTASE AROH

F: CHORISMATE MUTASE AROH

hetero molecules

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

Unit cell

Length a, b, c (Å)	50.208, 50.842, 69.821
Angle α, β, γ (deg.)	97.36, 93.18, 100.99
Int Tables number	1
Space group name H-M	P1

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Components

#1: Protein	CHORISMATE MUTASE AROH / CHORISMATE MUTASE / CM Mass: 14521.919 Da / Num. of mol.: 6 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) BACILLUS SUBTILIS (bacteria) / Production host: ESCHERICHIA COLI (E. coli) / References: UniProt: P19080
#2: Chemical	ChemComp-TSA / 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID Mass: 228.199 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₀H₁₂O₆
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 356 / Source method: isolated from a natural source / Formula: H₂O

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Experimental details

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.25 Å³/Da / Density % sol: 45.38 % / Description: NONE
Crystal grow	pH: 6 Details: 100 MM MMT BUFFER - MALIC ACID, MES, TRIS, IN MOLAR RATIOS OF 1:2:2, RESPECTIVELY - PH 6.0, 125 MM CALCIUM CHLORIDE, 24% W/V PEG 1000

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-2 / Wavelength: 0.8726
Detector	Detector: CCD / Date: Oct 2, 2011
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.8726 Å / Relative weight: 1
Reflection	Resolution: 1.8→49.12 Å / Num. obs: 53585 / % possible obs: 86.1 % / Redundancy: 1.9 % / B_iso Wilson estimate: 18.7 Å² / R_merge(I) obs: 0.02 / Net I/σ(I): 23.3
Reflection shell	Resolution: 1.8→1.9 Å / Redundancy: 1.8 % / R_merge(I) obs: 0.13 / Mean I/σ(I) obs: 5 / % possible all: 61.8

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Processing

Software

Name	Version	Classification
PHENIX	(PHENIX.REFINE)	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1DBF

1dbf

Resolution: 1.798→43.167 Å / SU ML: 0.24 / σ(F): 1.97 / Phase error: 26.62 / Stereochemistry target values: ML
Details: INITIAL REFINEMENTS WERE PERFORMED WITH REFMAC. FINAL REFINEMENT WAS PERFORMED WITH PHENIX.REFINE.

	R_factor	Num. reflection	% reflection
R_free	0.2312	2694	5 %
R_work	0.1788	-	-
obs	0.1815	53583	86.07 %

Solvent computation

Shrinkage radii: 0.98 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 36.786 Å² / k_sol: 0.373 e/Å³

Displacement parameters

B_iso mean: 28.423 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	4.1785 Å²	1.8881 Å²	-5.8677 Å²
2-	-	2.4317 Å²	-2.4985 Å²
3-	-	-	-6.6102 Å²

Refinement step

Cycle: LAST / Resolution: 1.798→43.167 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5592	0	64	356	6012

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	5753
X-RAY DIFFRACTION	f_angle_d	1.051	7793
X-RAY DIFFRACTION	f_dihedral_angle_d	16.69	2265
X-RAY DIFFRACTION	f_chiral_restr	0.069	940
X-RAY DIFFRACTION	f_plane_restr	0.005	987

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
1.7985-1.8312	0.3332	97	0.2342	1614	X-RAY DIFFRACTION	52
1.8312-1.8664	0.3258	91	0.2219	2018	X-RAY DIFFRACTION	64
1.8664-1.9045	0.272	118	0.2169	2090	X-RAY DIFFRACTION	68
1.9045-1.9459	0.2881	106	0.2401	2476	X-RAY DIFFRACTION	78
1.9459-1.9912	0.2662	168	0.2064	2869	X-RAY DIFFRACTION	93
1.9912-2.041	0.2757	149	0.1918	2961	X-RAY DIFFRACTION	95
2.041-2.0962	0.2673	126	0.2064	2579	X-RAY DIFFRACTION	83
2.0962-2.1579	0.2716	164	0.1818	2912	X-RAY DIFFRACTION	94
2.1579-2.2275	0.2348	163	0.1709	2958	X-RAY DIFFRACTION	95
2.2275-2.3071	0.2873	160	0.1824	2589	X-RAY DIFFRACTION	83
2.3071-2.3995	0.2301	140	0.1787	2981	X-RAY DIFFRACTION	95
2.3995-2.5087	0.2558	145	0.1798	2986	X-RAY DIFFRACTION	96
2.5087-2.6409	0.2698	162	0.1904	2920	X-RAY DIFFRACTION	95
2.6409-2.8063	0.2227	135	0.1908	2845	X-RAY DIFFRACTION	90
2.8063-3.023	0.2332	160	0.1961	2909	X-RAY DIFFRACTION	94
3.023-3.3271	0.263	160	0.1948	2870	X-RAY DIFFRACTION	93
3.3271-3.8083	0.1945	159	0.1696	2710	X-RAY DIFFRACTION	87
3.8083-4.797	0.1728	144	0.1331	2786	X-RAY DIFFRACTION	90
4.797-43.1796	0.184	147	0.163	2816	X-RAY DIFFRACTION	90

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	5.4768	-0.1359	-2.619	8.9871	-2.8684	2.4852	-0.1266	0.7134	-0.477	-0.744	-0.0712	0.6529	0.4184	-0.4925	0.1441	0.1505	0.0335	-0.0139	0.258	-0.0792	0.1948	-2.3746	-3.6176	-0.7704
2	3.2462	0.8926	2.7857	0.9972	0.7325	2.6312	0.0041	-0.1041	0.0103	0.1214	-0.1134	-0.0915	-0.2249	0.439	0.1423	0.2267	-0.0626	-0.0081	0.3788	0.0146	0.0309	5.2557	1.6882	17.5778
3	1.3216	-2.3568	1.3937	5.8664	-2.3814	1.4745	-0.2658	-0.2826	-0.0843	0.7053	0.2284	0.1534	0.085	-0.0396	0.0466	0.3552	-0.1881	-0.0243	0.5189	0.113	0.0999	12.4153	-3.3767	28.3509
4	1.1744	-0.1829	0.8692	1.8793	-0.4705	1.0688	-0.0715	-0.3842	-0.1377	0.7466	0.0503	0.2556	0.0753	-0.1574	-0.0466	0.44	-0.0655	0.0994	0.5107	0.1597	0.1523	7.8219	-6.9096	26.0613
5	3.34	0.1932	-1.461	2.0382	-0.4951	2.4461	-0.0163	-0.3175	-0.119	0.2838	-0.0738	0.0434	0.1861	0.0087	0.0678	0.3033	-0.1082	0.0574	0.3652	0.0976	0.1017	2.2623	-5.8606	20.2901
6	3.6217	-1.364	5.0192	8.4497	-3.0713	7.1324	-0.0854	-0.8001	-0.2175	0.8623	0.1416	0.3193	-0.1499	-0.3107	-0.0408	0.2449	-0.0277	0.0184	0.3212	0.0379	0.1148	-5.3544	-5.2588	15.3339
7	4.0015	0.3034	-1.5373	3.8308	1.4641	2.0901	0.0003	0.0131	-0.6308	-0.0739	-0.0046	0.479	0.1614	-0.2417	0.0525	0.1428	-0.0423	0.0331	0.1388	0.0311	0.1798	-6.2266	-9.6882	8.3096
8	1.7866	-2.0794	2.4925	4.2718	0.3218	9.0872	-0.0025	-0.0436	-0.3849	-0.1056	-0.1129	0.3964	0.1527	-0.1935	0.1108	0.1336	-0.0105	0.0178	0.0626	0.0106	0.1534	1.1704	-11.9824	3.3677
9	7.1655	7.4976	7.8898	8.3877	8.283	8.8027	0.1996	-0.2371	-0.0473	0.2194	-0.1916	-0.1333	0.2771	-0.1025	0.0062	0.1834	-0.0223	-0.043	0.2715	0.02	0.1066	11.9544	-2.363	13.2219
10	1.7329	-0.8132	0.5981	1.3823	0.2842	1.3079	0.2752	-0.5283	-0.3329	0.0286	-0.0494	-0.161	0.2964	-0.1485	-0.1833	0.2546	-0.1178	-0.0694	0.3928	0.1234	0.2284	15.1906	-6.3071	20.1312
11	0.3499	1.3676	-0.0519	7.3024	-2.7706	3.3724	-0.1915	-0.4879	-0.5005	0.0838	-0.4087	-0.6659	0.2143	0.8662	0.6552	0.3103	-0.1274	-0.0279	0.4354	0.2193	0.3243	5.422	-14.4203	17.2997
12	1.3368	0.6442	-0.9905	2.453	0.4995	2.8286	0.0447	-0.1861	-0.7199	0.1415	-0.0717	-0.1287	0.431	-0.0748	0.0387	0.1957	-0.0117	-0.0185	0.1235	0.0928	0.3025	5.7873	-15.0272	10.1426
13	3.8166	-0.0632	-2.9622	1.9671	-0.3988	2.4014	0.1463	-0.1808	0.2391	0.1065	0.0721	0.0202	-0.0537	-0.1446	-0.2089	0.2412	0.0186	0.0183	0.2125	0.0183	0.1338	16.9445	3.7359	12.3513
14	6.1557	4.2082	-3.2444	3.7495	-1.1591	2.9957	0.4482	-0.5991	0.0585	0.7851	-0.301	-0.1585	-0.4058	0.0449	-0.0671	0.2125	-0.0584	0.0209	0.2746	-0.0545	0.0888	14.0266	9.6606	19.7776
15	4.3334	0.3706	4.2818	3.0283	3.3631	8.4971	0.0549	-0.2971	0.1632	0.1755	0.0104	-0.0485	-0.09	0.3595	-0.0017	0.1803	-0.0045	-0.0171	0.23	0.0283	0.0808	6.6135	-0.7969	12.5322
16	3.7963	0.3995	0.1218	3.9766	0.1761	2.7056	0.0762	0.267	0.0153	-0.329	-0.1862	0.4975	-0.0419	-0.2503	0.0709	0.1293	0.0185	-0.0108	0.183	0.0071	0.1306	-5.8498	-1.5006	1.3684
17	4.3537	0.4722	4.3686	4.742	1.4463	4.7816	-0.0978	-0.4553	-0.0228	0.0822	-0.2097	0.2021	-0.1713	-0.2026	0.2249	0.1975	-0.0131	0.04	0.2088	-0.0534	0.0863	-2.404	2.6831	13.5895
18	4.7049	0.7521	-4.2408	7.1912	0.4618	7.2817	0.0459	0.529	0.0709	-0.7468	-0.0732	0.0551	-0.2534	-0.3702	0.0594	0.3414	-0.0852	0.0623	0.425	-0.1402	0.0898	1.139	8.3489	18.8543
19	3.2684	-2.995	3.3324	3.5582	-3.0099	3.4029	-0.1031	0.0918	-0.0223	-0.0302	0.1016	-0.2843	-0.0069	0.1248	0.0116	0.1415	0.0035	0.0098	0.1613	-0.0609	0.2313	6.2672	-13.7005	-1.769
20	4.3982	2.4682	-0.4939	2.6208	-0.3779	0.5574	0.0646	-0.2166	-0.2826	0.1797	-0.2009	-0.4899	-0.0553	0.1721	0.0544	0.1682	-0.0092	-0.095	0.1443	0.1516	0.5434	29.695	-14.6034	7.5204
21	8.8399	-0.6769	-0.5226	3.2184	0.1105	3.1031	0.0336	0.2415	-0.7836	-0.1187	-0.1657	-0.0249	0.5424	0.3472	0.1204	0.1655	0.0642	-0.0363	0.2258	-0.0292	0.4895	35.4657	-9.5511	2.4408
22	1.2587	0.2887	-0.0752	2.7837	1.0739	1.6812	0.0176	0.0643	-0.1997	0.0054	0.0723	-0.3155	0.2789	0.2157	-0.0655	0.2187	0.0745	-0.0215	0.2165	-0.1626	0.5768	29.2302	-14.0525	-1.234
23	5.7978	0.7808	2.4485	8.3135	3.2659	5.2549	-0.0799	0.2344	-0.4081	-0.091	0.0559	-0.1329	0.1525	0.1592	0.0394	0.1767	0.0473	0.0244	0.223	-0.1098	0.5275	20.6595	-18.1218	-3.8033
24	1.0984	-0.2008	0.2883	3.5012	-2.8978	2.4125	0.0628	0.1046	-0.3054	-0.2185	0.0848	-0.3131	0.5044	-0.0297	-0.183	0.2887	-0.0191	-0.0435	0.2569	-0.2604	0.606	14.8447	-21.9392	-6.3793
25	3.015	1.6267	0.8158	1.3726	-0.521	2.2595	0.1433	0.386	-0.4424	-0.4429	-0.0142	-0.1742	0.2067	0.1097	-0.1333	0.2871	-0.0812	0.0657	0.2908	-0.1893	0.217	11.8686	-11.7687	-11.4423
26	3.5649	-0.8057	1.2658	0.5549	-1.18	2.5888	0.0148	0.2388	-0.4144	0.0577	-0.0454	-0.1714	0.426	0.0326	0.054	0.1633	0.0084	0.0315	0.0746	-0.025	0.2142	17.5641	-6.2612	0.8454
27	3.1793	-0.339	-2.7774	3.432	0.4574	2.4555	0.1938	-0.2353	-0.3581	0.1937	0.1384	-0.074	-0.1246	0.2203	-0.2098	0.1392	0.0158	-0.0463	0.1885	0.0071	0.202	29.2617	-3.8431	7.3564
28	9.1051	-0.2103	-1.6664	8.2255	5.6934	6.0682	-0.2403	0.8831	0.119	-1.1811	0.2645	-0.2875	-0.741	0.4831	-0.0142	0.3157	-0.074	0.0047	0.2511	-0.1089	0.297	26.0289	-6.2563	-5.6315
29	5.7598	-3.136	-4.1819	3.3764	2.4332	3.9611	0.0364	-0.0267	0.0407	-0.1165	-0.0284	-0.1825	0.1168	0.3036	-0.0247	0.3443	-0.0789	0.1404	0.4477	-0.1586	0.1677	21.7181	-9.2167	-12.6548
30	6.2551	2.128	7.0921	1.4723	2.0327	8.5253	-0.0143	0.106	-0.1421	0.163	0.0585	-0.1327	0.0563	-0.1271	0.0297	0.1991	-0.0139	-0.0074	0.1973	-0.0439	0.1641	18.4055	-3.0573	-1.8193
31	0.0141	0.222	-0.1556	5.3744	-4.5912	4.1836	0.0872	-0.2849	-0.1247	0.3306	-0.3149	-0.3827	-0.0614	0.4807	0.2759	0.3073	-0.051	-0.0956	0.2657	0.164	0.2493	21.3001	-5.5816	16.4896
32	5.0191	-0.709	0.3143	4.0627	0.1542	3.7608	0.0193	-0.4343	-0.4058	0.4887	-0.1921	-0.1235	0.113	0.1234	0.0889	0.1796	-0.0165	-0.0309	0.1762	0.126	0.4645	24.1723	-11.5058	10.4546
33	3.4258	2.5927	0.8494	4.2639	0.9416	2.0971	-0.1661	0.1347	-0.3535	-0.2957	0.1622	-0.0848	0.101	-0.1026	0.0089	0.1086	-0.0169	0.0081	0.148	-0.0894	0.3024	6.8478	-15.1831	-3.3017
34	2.1442	2.6336	0.5328	3.6884	0.0942	1.3756	-0.1011	0.2085	-0.3723	-0.1972	0.0778	-0.0339	0.2638	-0.0444	-0.0047	0.1851	-0.0394	-0.0164	0.0955	-0.0973	0.616	9.7448	-22.1392	1.3986
35	1.0564	0.4695	0.8695	2.1211	-0.377	1.7105	-0.1151	-0.083	0.1065	0.1015	0.0027	-0.0743	-0.0318	0.0502	0.0363	0.18	0.0544	-0.1298	0.1663	0.107	0.6067	23.8021	-19.7652	7.9026
36	5.743	1.5617	-3.7031	0.5411	-0.4635	4.9231	-0.2382	0.4088	-0.633	-0.1126	0.0801	0.9001	0.7095	-0.6945	0.1453	0.8179	-0.275	-0.1341	0.4688	0.137	1.2439	18.1558	-21.508	11.8552
37	2.7266	0.9084	-2.1999	6.1893	-1.7811	2.5829	-0.1403	0.3323	-0.1085	-0.3106	-0.1373	0.3574	0.1448	-0.3367	0.2387	0.1764	-0.029	-0.0181	0.3855	-0.0652	0.1214	7.543	-2.6799	-8.9753
38	2.9193	3.1662	3.3283	4.8621	4.6772	4.5953	-0.2242	0.1289	0.3815	-0.4605	0.05	-0.1087	-0.6477	-0.0459	0.2006	0.2252	-0.0256	-0.0292	0.1593	0.0769	0.1898	22.5074	15.6545	-0.1014
39	3.748	0.8643	1.975	4.8914	1.3823	2.675	-0.1756	-0.072	0.8436	0.1148	0.1267	0.1359	-0.6743	-0.1655	0.0207	0.2697	0.0599	-0.0186	0.0976	0.0195	0.2521	17.4882	19.6789	5.8266
40	3.8812	-2.5443	1.0589	3.0055	0.576	2.9917	-0.297	0.3753	0.8828	-0.4028	0.0873	0.1133	-0.8817	0.056	0.1262	0.2369	0.0038	-0.053	0.1921	0.089	0.2302	14.3679	17.0921	-2.6986
41	3.3495	-2.5401	0.533	3.4119	2.5753	7.1405	0.0334	0.2762	0.2984	-0.5211	0.0414	-0.1344	-0.5576	-0.0016	-0.0932	0.2316	-0.0234	-0.0059	0.2741	0.174	0.1979	10.0342	12.6477	-8.1635
42	1.2984	-0.4383	0.5041	2.7443	-1.7924	6.469	0.0368	0.3205	0.2121	-0.305	-0.0899	-0.1151	-0.281	0.2027	0.0745	0.2526	-0.0882	-0.036	0.4491	0.2273	0.1711	7.5055	9.3235	-13.689
43	5.9938	3.4686	-1.7636	8.5661	4.1226	4.5524	0.1548	0.4328	0.1768	-0.6441	0.0228	0.5133	-0.0404	-0.4163	-0.1409	0.2158	0.0201	-0.0403	0.3389	0.0372	0.1344	-0.8509	5.7948	-6.758
44	5.4831	5.3047	3.7455	5.1339	3.6207	2.5693	-0.2719	0.2047	0.2855	-0.197	0.0987	0.2453	-0.0903	0.1772	0.179	0.1376	0.02	0.0035	0.1231	0.0445	0.0842	13.4124	4.4095	3.0808
45	8.6944	-0.0052	-0.709	1.8153	0.3997	3.5257	0.0174	-0.4402	0.1937	0.3151	0.0256	0.0966	-0.1129	-0.057	-0.0256	0.2117	0.0021	-0.0078	0.1186	-0.0043	0.1358	16.5144	12.9301	8.984
46	5.5533	-1.0956	2.1318	6.0441	4.6839	5.742	-0.2383	-0.4931	0.6399	0.6396	0.1959	0.7296	-0.846	-0.5264	0.0373	0.2758	0.0236	-0.0223	0.1599	0.0413	0.4067	5.3688	15.2696	1.891
47	1.7721	1.5282	-0.972	2.1093	0.721	3.5954	-0.0455	0.1128	0.4252	-0.005	0.0224	0.2876	-0.1207	0.0244	0.0117	0.1439	0.0125	-0.0138	0.0847	0.0118	0.1393	3.7598	8.1071	2.5491
48	9.908	-1.5281	-3.4693	0.2367	0.5341	1.217	-0.0133	-0.1767	0.1284	-0.0067	-0.0423	-0.1768	0.1016	0.2673	0.0527	0.201	0.0125	0.0054	0.1726	0.0458	0.1672	26.4768	2.121	6.3104
49	5.3537	-0.511	-0.5977	1.4907	-0.4553	1.2195	-0.128	-0.1003	-0.0766	0.1739	0.0644	-0.2233	0.0514	0.0619	0.0505	0.1444	0.0017	-0.009	0.1299	0.0459	0.1084	23.6872	8.4062	0.9165
50	4.9583	-2.4672	2.9097	6.6182	1.0873	4.8329	-0.1068	0.3523	-0.1737	-0.4488	0.0732	0.4277	0.3345	-0.4773	0.0642	0.1533	-0.0536	-0.0074	0.268	0.0121	0.0803	6.3437	0.6356	-6.6164
51	1.1999	-1.1129	2.561	2.2642	-0.2198	9.2367	0.2902	0.3602	-0.2033	-0.4086	-0.3282	0.2408	0.3877	-0.3667	0.0766	0.4175	-0.0957	0.033	0.5363	-0.159	0.2075	9.1218	-3.1296	-16.7311
52	3.0064	2.9327	3.6445	6.5619	4.3627	4.6791	-0.227	0.4445	0.1101	-0.9663	-0.0452	0.1134	-0.3991	0.1594	0.1706	0.2619	-0.0081	-0.0066	0.4676	0.0278	0.089	13.7138	3.9775	-14.3139
53	5.6256	0.1999	1.2565	1.8697	-0.0348	4.2842	-0.1607	0.1685	0.021	0.1508	0.0071	-0.0807	-0.1048	-0.0229	0.1091	0.1821	-0.0091	0.024	0.2307	0.1048	0.139	22.9156	12.0194	-6.9603
54	5.671	-3.3942	-4.0727	2.7357	0.9832	6.2627	0.0267	1.2838	-0.7642	-1.4022	-0.1249	0.7281	0.5653	-0.3443	0.0789	0.378	0.0087	-0.0383	0.3774	-0.0293	0.2961	25.2785	6.2751	-10.2081
55	4.9443	-1.0996	-4.2127	7.1647	1.5368	8.8147	0.0846	-0.1846	0.5483	0.0293	-0.1265	-0.219	-0.4003	0.2221	0.0882	0.1077	0.0241	0.0079	0.1052	-0.0085	0.1917	44.5653	19.9504	39.9964
56	4.0982	3.0591	-0.8934	4.0274	1.1026	3.8312	-0.0589	0.5123	-0.6854	-0.3611	0.1573	-0.135	0.4096	0.0137	-0.0854	0.2298	0.0473	-0.041	0.2409	-0.1541	0.3025	34.3046	1.1017	25.663
57	0.6456	1.21	0.3776	2.2819	0.5071	3.1522	-0.0962	0.115	-0.2934	-0.0669	0.0496	-0.1511	0.554	0.0981	0.0228	0.2821	0.0733	-0.112	0.1631	-0.1878	0.4521	33.0299	-4.1896	31.5557
58	2.2697	0.2133	-0.2619	3.133	1.0155	5.3624	-0.0755	0.1712	-0.347	-0.0019	0.0334	-0.0789	0.5874	0.1413	0.1053	0.2681	0.1018	-0.0572	0.1968	-0.2167	0.3596	40.2571	-0.772	32.387
59	5.4773	1.9037	0.6954	4.8064	1.703	6.7559	0.0815	0.0811	-0.6297	-0.1797	-0.0766	-0.1156	0.4027	0.2122	0.07	0.1667	0.0669	-0.0239	0.0994	-0.0339	0.1528	45.3461	5.448	35.4839
60	9.3624	0.7854	0.1674	6.4598	-5.6924	5.0962	0.0281	0.1379	-0.4377	-0.3853	0.0334	-0.3481	0.4948	0.4673	-0.0647	0.1145	0.0494	0.0088	0.1855	-0.0535	0.2279	51.0955	9.5664	37.5921
61	2.1613	-0.1062	-0.7601	5.6859	0.7095	4.6521	0.0137	-0.5636	-0.3714	0.5575	0.0182	-0.6826	0.2375	0.5803	-0.0379	0.1177	0.0489	-0.0232	0.1787	0.0395	0.1478	45.8869	10.8759	47.9226
62	5.4532	3.2472	1.5269	6.1645	2.3862	3.311	0.006	0.2185	-0.1338	-0.2402	0.0257	0.0219	0.0888	0.0777	0.0827	0.1111	0.0582	0.0288	0.0646	-0.0539	0.1011	35.2107	12.3299	40.2155
63	1.0356	1.192	-0.6492	2.7559	-0.2197	0.6092	0.0932	0.3718	-0.3125	-0.1858	0.0928	0.1932	0.1503	-0.2489	-0.2113	0.164	0.0323	-0.0605	0.2177	-0.071	0.2412	26.3538	3.4264	30.4989
64	4.1142	1.5163	2.1931	6.8054	0.4713	1.7197	0.0708	-1.0414	-0.5588	0.7833	-0.0982	-0.0983	0.3696	-0.5408	0.0845	0.247	-0.0006	-0.0509	0.2449	-0.0025	0.3262	34.2627	0.9401	40.9773
65	5.5377	-2.7549	-2.3707	3.7625	-0.5582	2.3755	0.0201	-0.1254	-0.6719	0.1128	-0.0189	0.0171	0.527	0.096	0.0849	0.2577	0.0284	-0.0766	0.0731	0.0477	0.2192	40.1333	3.5014	46.8546
66	8.9201	-3.3458	7.0796	4.8004	-3.1885	5.6996	-0.085	0.2298	-0.0288	-0.1917	-0.1077	0.0714	-0.1388	-0.0435	0.1832	0.1221	-0.0274	-0.0064	0.1793	-0.0385	0.133	28.5915	10.9027	35.7028
67	6.6157	-3.3017	5.3751	4.7092	-3.6588	4.6787	0.176	0.3354	-0.1488	-0.0417	0.2516	0.1953	0.1989	-0.2309	-0.3885	0.2447	-0.0249	-0.0049	0.351	0.0075	0.1369	27.5803	13.5873	21.1593
68	5.4928	4.3572	3.9921	7.9472	5.3705	3.981	0.0352	0.4803	-0.0564	-0.1949	-0.1288	0.2803	0.0081	-0.1636	0.0825	0.2011	0.0217	-0.0044	0.2022	-0.0731	0.1594	33.8239	8.9455	28.3942
69	4.2746	-0.2819	1.1259	2.2224	-0.2767	3.0938	0.0445	0.0275	0.2669	0.0869	-0.0246	-0.1562	-0.065	0.3746	-0.0375	0.1022	0.017	0.0328	0.121	-0.0038	0.1361	47.7478	19.6276	40.0703
70	5.5786	4.4226	3.3727	3.6306	2.4627	2.4112	-0.0137	0.3438	-0.2833	-0.2808	0.2142	-0.7774	0.1688	0.5825	-0.1064	0.1181	0.0363	0.0418	0.2288	-0.0525	0.2198	48.9499	15.7153	32.173
71	5.0804	-0.2274	1.9176	0.5102	-1.3783	5.7711	-0.1314	0.1128	-0.1928	-0.1946	-0.0345	0.1704	-0.0105	-0.1005	0.1343	0.2372	0.0518	0.0114	0.3087	-0.126	0.1734	41.3472	6.7754	23.9952
72	3.9471	-1.7354	-0.2148	1.9386	-0.3279	0.3166	-0.115	-0.2404	0.485	0.0601	0.2431	-0.3772	-0.6746	0.5511	-0.1185	0.4476	0.0927	0.0519	0.4922	-0.0674	0.2222	43.325	13.218	21.6211
73	7.6752	3.4776	-1.2917	2.9624	-1.474	0.7891	-0.0927	0.0487	-0.0923	0.0353	0.2071	-0.1146	-0.129	-0.0643	-0.066	0.1286	-0.0023	0.0115	0.1734	-0.0005	0.1073	35.2505	16.1042	50.7311
74	2.8835	-0.861	2.9665	1.3631	0.0669	3.8716	0.4017	-0.9324	-0.8906	0.1773	-0.0902	0.397	0.4467	-0.4721	-0.1493	0.1578	-0.0709	-0.0314	0.3089	0.1279	0.2715	11.2262	7.9826	46.9474
75	5.0155	0.6007	2.8199	7.5666	3.0335	7.1677	-0.0551	-0.5247	-0.1812	0.6477	0.0555	0.5538	0.0028	-0.3153	-0.0495	0.1194	-0.0089	0.0554	0.2681	-0.0041	0.1482	8.9916	15.8985	45.7721
76	1.638	1.4476	1.2792	4.7092	-0.4183	1.6982	0.1559	-0.475	0.1974	0.6388	-0.0792	0.9096	0.2109	-0.6833	-0.0342	0.1802	0.021	0.0787	0.409	0.0373	0.1889	14.4338	15.7443	52.6448
77	4.338	1.6261	2.2855	5.6821	1.438	4.6483	-0.0848	-0.2667	0.0012	0.3426	0.0551	0.189	-0.2297	-0.1272	0.0139	0.1556	0.0042	0.0363	0.3287	-0.0361	0.0879	22.5467	16.5333	55.955
78	3.8125	-3.9169	-2.3734	4.2197	1.4142	6.8365	-0.1017	-1.0098	-0.1532	1.1435	0.1316	0.4279	0.4307	-0.1358	-0.0414	0.2447	-0.0357	0.0554	0.419	0.0027	0.1228	28.4093	17.0587	60.5365
79	1.7658	-0.5438	-0.2064	3.8796	0.7358	4.5469	0.0254	-0.28	0.202	0.315	0.0611	0.0482	-0.2506	0.0067	-0.0735	0.1779	0.0416	0.0519	0.2353	-0.1984	0.2382	31.3982	25.874	52.5626
80	5.3959	6.9192	6.2306	9.454	7.3116	7.9933	0.1036	-0.1224	0.1223	0.0777	0.0311	-0.0552	-0.0265	0.1254	-0.083	0.146	0.0198	0.0334	0.1167	-0.0192	0.1266	20.9548	14.0024	40.7039
81	3.3756	2.8889	2.9581	4.1076	1.1066	3.8315	0.0119	-0.096	0.2377	0.0183	-0.0695	0.1489	-0.22	-0.0228	0.033	0.1453	0.0258	0.0138	0.1994	-0.0288	0.1694	14.8051	19.4382	42.0401
82	2.0843	-1.8436	-0.3651	3.6216	2.0296	2.6429	0.1416	0.0798	0.0205	-0.2621	-0.1573	0.0332	-0.1599	-0.1887	0.0415	0.2386	0.0626	0.1087	0.3036	-0.2563	0.3299	19.8598	26.8694	52.6579
83	4.2091	-0.2337	0.1876	3.5481	-1.6803	0.7969	0.019	-0.3223	0.3826	-0.1477	0.0182	-0.0931	-0.5996	-0.1411	-0.0315	0.2155	0.0521	0.1177	0.1535	-0.0771	0.281	24.9895	28.5328	46.6112
84	4.4013	-4.5266	-3.6084	4.7013	3.7957	3.112	-0.0144	-0.0601	0.0997	-0.1836	0.0144	-0.1799	-0.0187	0.0098	-0.1569	0.2425	0.0021	-0.0109	0.1101	0.0237	0.1491	23.0719	12.6243	36.4308
85	3.2935	-3.481	-4.1198	3.6775	4.3533	5.1521	0.038	0.232	-0.6271	-0.099	-0.1739	0.3848	0.5231	-0.3269	0.1534	0.2975	-0.0094	-0.0846	0.1419	-0.0406	0.3001	18.3512	2.1264	38.3192
86	5.6922	2.6789	1.3687	2.5849	-0.2147	1.8593	0.1049	-0.2278	0.0295	-0.0401	0.0518	0.0226	0.115	0.0146	-0.1282	0.1184	0.0022	0.0025	0.1363	0.0019	0.1514	26.4813	14.616	46.7555
87	1.8279	-1.7619	0.402	2.0993	-0.6219	3.5682	-0.0807	-0.4344	0.3507	0.4414	0.1305	-0.4276	-0.2406	0.3171	0.0314	0.156	-0.0027	-0.0193	0.2655	-0.053	0.1856	39.7189	17.0789	56.0038
88	3.6733	-1.6826	1.3157	5.7678	-1.3501	3.246	-0.0529	-0.2666	0.0226	0.581	-0.0042	-0.0542	0.158	-0.0738	0.0285	0.2387	-0.0295	-0.0226	0.3734	0.0571	0.0621	34.6143	10.1747	57.2555
89	1.552	0.3689	3.0795	3.7113	0.135	7.789	0.0358	0.0225	0.0209	-0.0582	0.0527	0.1282	0.1489	-0.1146	-0.0579	0.1466	-0.0459	0.0233	0.2485	0.1351	0.131	20.1585	6.2457	51.9811
90	5.9904	-2.8978	-1.8252	3.9353	1.9585	3.8406	-0.0773	-0.572	-0.0086	0.8633	-0.1425	-1.0936	0.1339	0.9734	0.2696	0.3234	0.0049	-0.0714	0.3582	0.1822	0.3496	25.1111	1.3539	51.4406
91	1.6296	-1.469	-0.4058	8.8788	-0.5471	8.7687	-0.2382	-0.3449	0.5001	0.6379	0.0704	-0.6085	-0.1729	0.6109	0.1544	0.2157	-0.0308	0.0084	0.1708	-0.0992	0.3249	37.4161	28.5959	46.6016
92	1.155	1.5495	0.404	2.7331	0.8486	0.2848	0.1901	-0.1135	-0.0051	-0.0253	0.0591	-0.031	0.2132	-0.2914	-0.2074	0.218	0.0391	-0.0219	0.1709	0.0613	0.376	23.4558	29.7669	31.1325
93	4.0949	-2.9685	1.0282	4.635	1.9719	3.5312	0.0332	1.0231	0.7306	-0.8164	-0.1558	0.2375	-0.7012	-0.5688	0.0625	0.398	0.0155	-0.0964	0.4435	0.1338	0.2428	22.9071	27.3345	17.3514
94	1.6016	1.7776	0.2267	3.4762	2.5085	4.1969	-0.0059	0.2088	0.4381	-0.4712	0.1078	0.142	-0.6364	-0.0678	-0.1068	0.2479	-0.0311	-0.0054	0.2062	0.1969	0.4145	28.8842	31.3776	22.904
95	8.807	2.0921	2.2055	7.5293	1.4418	5.0401	-0.0527	0.2267	0.3948	-0.2506	0.0522	-0.1814	-0.5612	0.0935	-0.0775	0.2584	-0.0447	0.0342	0.1345	0.1159	0.3964	32.6116	35.1689	31.1416
96	5.5662	4.942	-2.9144	7.6208	-0.8859	8.7978	-0.1398	-0.0008	0.7889	-0.2916	0.0113	0.7259	-0.8231	-0.1053	0.0729	0.2897	-0.0598	-0.0377	0.142	0.0069	0.5814	35.6416	38.9298	36.6672
97	2.9663	-1.4609	-0.8478	5.5273	-3.9953	4.2926	-0.0118	-0.0771	0.5697	0.1965	-0.0419	-0.4861	-0.6385	0.5382	0.0314	0.133	-0.0618	0.02	0.1553	0.01	0.3204	44.0241	30.9758	36.711
98	1.7092	1.304	1.3062	1.312	0.6051	5.5638	-0.0259	0.1849	0.2268	-0.0624	-0.002	0.0674	-0.251	-0.0729	-0.0178	0.1377	0.0057	0.0124	0.018	0.0603	0.1598	28.4751	21.6337	31.935
99	2.4581	1.7101	2.1862	3.335	1.4739	3.3343	-0.0594	0.5415	-0.0347	-0.1938	0.2284	-0.1043	0.0237	0.4306	-0.1383	0.2469	0.0132	-0.0004	0.3242	0.0402	0.1321	29.565	21.7925	22.7721
100	4.2679	0.7961	-2.2818	0.9687	0.6757	4.8952	-0.3192	0.8894	-0.0112	-0.4652	0.469	0.0671	0.0702	-0.4772	-0.119	0.2048	-0.0802	0.0596	0.4808	0.2136	0.3699	40.5815	29.359	25.8074
101	5.8252	-2.8853	2.6119	3.7699	1.1925	3.8111	-0.2181	0.3343	0.1042	-0.2803	0.0654	-0.3034	-0.0623	0.3404	0.1263	0.1267	0.0119	0.0287	0.1469	0.0425	0.1088	40.2287	22.1262	30.0694
102	4.8851	-1.107	-5.6967	4.6175	-0.2987	7.491	0.1726	-0.3796	0.1503	0.5858	0.026	0.0833	0.0821	-0.0661	-0.139	0.2628	-0.012	-0.0036	0.1874	-0.0299	0.1006	20.6262	17.2838	33.1371
103	1.9721	3.6693	-3.097	6.8494	-5.7775	4.8724	-0.19	0.5918	0.5743	-0.2282	0.5133	0.7883	0.1494	-0.6628	-0.325	0.1782	-0.0001	-0.0225	0.305	0.0424	0.3096	13.2134	23.4415	30.4993
104	4.7204	0.4443	4.7065	0.8246	0.3519	4.706	-0.007	-0.1071	0.4363	0.0167	-0.0085	0.1511	-0.1997	-0.1242	0.0189	0.1514	0.0035	0.0142	0.1282	-0.0039	0.2323	29.2834	26.5384	35.4738
105	3.3392	-1.2313	-3.8557	5.2595	2.2025	5.5527	-0.0908	-0.5561	0.4466	0.2157	0.3889	-0.4764	-0.1515	0.7075	-0.3651	0.321	0.0246	-0.0112	0.3301	-0.2078	0.3924	37.4834	33.5833	47.2876
106	2.1956	0.5608	-0.5799	4.5097	1.7718	3.4775	-0.0615	-0.0655	0.3677	0.2229	0.0782	0.0742	-0.6772	0.0171	-0.0454	0.3698	0.0475	0.0105	0.075	-0.0941	0.4766	29.9582	37.0085	44.3978
107	4.0354	2.7728	-0.6308	5.84	1.2839	0.848	0.0214	0.1191	0.0629	-0.1342	0.0992	0.3974	0.0596	-0.1186	-0.1229	0.1702	0.0376	-0.0408	0.1423	0.1209	0.5211	21.3155	34.4031	31.5904
108	2.2446	-0.0944	-2.8862	2.0148	-1.0953	7.3292	-0.0188	-0.2767	0.3777	1.1198	0.1367	-1.0013	-0.6735	0.3637	-0.1233	0.6208	0.0818	-0.0568	0.2026	-0.0563	0.7162	17.8683	34.6539	37.6045

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(CHAIN A AND RESID 1:6)
2	X-RAY DIFFRACTION	2	(CHAIN A AND RESID 7:12)
3	X-RAY DIFFRACTION	3	(CHAIN A AND RESID 13:17)
4	X-RAY DIFFRACTION	4	(CHAIN A AND RESID 18:22)
5	X-RAY DIFFRACTION	5	(CHAIN A AND RESID 23:28)
6	X-RAY DIFFRACTION	6	(CHAIN A AND RESID 29:34)
7	X-RAY DIFFRACTION	7	(CHAIN A AND RESID 35:39)
8	X-RAY DIFFRACTION	8	(CHAIN A AND RESID 40:44)
9	X-RAY DIFFRACTION	9	(CHAIN A AND RESID 45:51)
10	X-RAY DIFFRACTION	10	(CHAIN A AND RESID 52:60)
11	X-RAY DIFFRACTION	11	(CHAIN A AND RESID 61:65)
12	X-RAY DIFFRACTION	12	(CHAIN A AND RESID 66:75)
13	X-RAY DIFFRACTION	13	(CHAIN A AND RESID 76:80)
14	X-RAY DIFFRACTION	14	(CHAIN A AND RESID 81:87)
15	X-RAY DIFFRACTION	15	(CHAIN A AND RESID 88:93)
16	X-RAY DIFFRACTION	16	(CHAIN A AND RESID 94:104)
17	X-RAY DIFFRACTION	17	(CHAIN A AND RESID 105:109)
18	X-RAY DIFFRACTION	18	(CHAIN A AND RESID 110:117)
19	X-RAY DIFFRACTION	19	(CHAIN B AND RESID 1:7)
20	X-RAY DIFFRACTION	20	(CHAIN B AND RESID 8:14)
21	X-RAY DIFFRACTION	21	(CHAIN B AND RESID 15:19)
22	X-RAY DIFFRACTION	22	(CHAIN B AND RESID 20:26)
23	X-RAY DIFFRACTION	23	(CHAIN B AND RESID 27:32)
24	X-RAY DIFFRACTION	24	(CHAIN B AND RESID 33:37)
25	X-RAY DIFFRACTION	25	(CHAIN B AND RESID 38:43)
26	X-RAY DIFFRACTION	26	(CHAIN B AND RESID 44:49)
27	X-RAY DIFFRACTION	27	(CHAIN B AND RESID 50:57)
28	X-RAY DIFFRACTION	28	(CHAIN B AND RESID 58:63)
29	X-RAY DIFFRACTION	29	(CHAIN B AND RESID 64:70)
30	X-RAY DIFFRACTION	30	(CHAIN B AND RESID 71:76)
31	X-RAY DIFFRACTION	31	(CHAIN B AND RESID 77:83)
32	X-RAY DIFFRACTION	32	(CHAIN B AND RESID 84:91)
33	X-RAY DIFFRACTION	33	(CHAIN B AND RESID 92:101)
34	X-RAY DIFFRACTION	34	(CHAIN B AND RESID 102:107)
35	X-RAY DIFFRACTION	35	(CHAIN B AND RESID 108:112)
36	X-RAY DIFFRACTION	36	(CHAIN B AND RESID 113:117)
37	X-RAY DIFFRACTION	37	(CHAIN C AND RESID 1:7)
38	X-RAY DIFFRACTION	38	(CHAIN C AND RESID 8:14)
39	X-RAY DIFFRACTION	39	(CHAIN C AND RESID 15:21)
40	X-RAY DIFFRACTION	40	(CHAIN C AND RESID 22:27)
41	X-RAY DIFFRACTION	41	(CHAIN C AND RESID 28:32)
42	X-RAY DIFFRACTION	42	(CHAIN C AND RESID 33:37)
43	X-RAY DIFFRACTION	43	(CHAIN C AND RESID 38:42)
44	X-RAY DIFFRACTION	44	(CHAIN C AND RESID 43:51)
45	X-RAY DIFFRACTION	45	(CHAIN C AND RESID 52:60)
46	X-RAY DIFFRACTION	46	(CHAIN C AND RESID 61:65)
47	X-RAY DIFFRACTION	47	(CHAIN C AND RESID 66:76)
48	X-RAY DIFFRACTION	48	(CHAIN C AND RESID 77:82)
49	X-RAY DIFFRACTION	49	(CHAIN C AND RESID 83:91)
50	X-RAY DIFFRACTION	50	(CHAIN C AND RESID 92:97)
51	X-RAY DIFFRACTION	51	(CHAIN C AND RESID 98:102)
52	X-RAY DIFFRACTION	52	(CHAIN C AND RESID 103:107)
53	X-RAY DIFFRACTION	53	(CHAIN C AND RESID 108:112)
54	X-RAY DIFFRACTION	54	(CHAIN C AND RESID 113:117)
55	X-RAY DIFFRACTION	55	(CHAIN D AND RESID 1:7)
56	X-RAY DIFFRACTION	56	(CHAIN D AND RESID 8:15)
57	X-RAY DIFFRACTION	57	(CHAIN D AND RESID 16:21)
58	X-RAY DIFFRACTION	58	(CHAIN D AND RESID 22:26)
59	X-RAY DIFFRACTION	59	(CHAIN D AND RESID 27:32)
60	X-RAY DIFFRACTION	60	(CHAIN D AND RESID 33:37)
61	X-RAY DIFFRACTION	61	(CHAIN D AND RESID 38:42)
62	X-RAY DIFFRACTION	62	(CHAIN D AND RESID 43:48)
63	X-RAY DIFFRACTION	63	(CHAIN D AND RESID 49:57)
64	X-RAY DIFFRACTION	64	(CHAIN D AND RESID 58:63)
65	X-RAY DIFFRACTION	65	(CHAIN D AND RESID 64:72)
66	X-RAY DIFFRACTION	66	(CHAIN D AND RESID 73:78)
67	X-RAY DIFFRACTION	67	(CHAIN D AND RESID 79:85)
68	X-RAY DIFFRACTION	68	(CHAIN D AND RESID 86:92)
69	X-RAY DIFFRACTION	69	(CHAIN D AND RESID 93:102)
70	X-RAY DIFFRACTION	70	(CHAIN D AND RESID 103:107)
71	X-RAY DIFFRACTION	71	(CHAIN D AND RESID 108:112)
72	X-RAY DIFFRACTION	72	(CHAIN D AND RESID 113:117)
73	X-RAY DIFFRACTION	73	(CHAIN E AND RESID 1:9)
74	X-RAY DIFFRACTION	74	(CHAIN E AND RESID 10:14)
75	X-RAY DIFFRACTION	75	(CHAIN E AND RESID 15:21)
76	X-RAY DIFFRACTION	76	(CHAIN E AND RESID 22:26)
77	X-RAY DIFFRACTION	77	(CHAIN E AND RESID 27:32)
78	X-RAY DIFFRACTION	78	(CHAIN E AND RESID 33:37)
79	X-RAY DIFFRACTION	79	(CHAIN E AND RESID 38:44)
80	X-RAY DIFFRACTION	80	(CHAIN E AND RESID 45:52)
81	X-RAY DIFFRACTION	81	(CHAIN E AND RESID 53:62)
82	X-RAY DIFFRACTION	82	(CHAIN E AND RESID 63:68)
83	X-RAY DIFFRACTION	83	(CHAIN E AND RESID 69:74)
84	X-RAY DIFFRACTION	84	(CHAIN E AND RESID 75:79)
85	X-RAY DIFFRACTION	85	(CHAIN E AND RESID 80:87)
86	X-RAY DIFFRACTION	86	(CHAIN E AND RESID 88:95)
87	X-RAY DIFFRACTION	87	(CHAIN E AND RESID 96:101)
88	X-RAY DIFFRACTION	88	(CHAIN E AND RESID 102:106)
89	X-RAY DIFFRACTION	89	(CHAIN E AND RESID 107:112)
90	X-RAY DIFFRACTION	90	(CHAIN E AND RESID 113:117)
91	X-RAY DIFFRACTION	91	(CHAIN F AND RESID 1:6)
92	X-RAY DIFFRACTION	92	(CHAIN F AND RESID 7:12)
93	X-RAY DIFFRACTION	93	(CHAIN F AND RESID 13:19)
94	X-RAY DIFFRACTION	94	(CHAIN F AND RESID 20:26)
95	X-RAY DIFFRACTION	95	(CHAIN F AND RESID 27:32)
96	X-RAY DIFFRACTION	96	(CHAIN F AND RESID 33:37)
97	X-RAY DIFFRACTION	97	(CHAIN F AND RESID 38:42)
98	X-RAY DIFFRACTION	98	(CHAIN F AND RESID 43:52)
99	X-RAY DIFFRACTION	99	(CHAIN F AND RESID 53:62)
100	X-RAY DIFFRACTION	100	(CHAIN F AND RESID 63:68)
101	X-RAY DIFFRACTION	101	(CHAIN F AND RESID 69:75)
102	X-RAY DIFFRACTION	102	(CHAIN F AND RESID 76:80)
103	X-RAY DIFFRACTION	103	(CHAIN F AND RESID 81:87)
104	X-RAY DIFFRACTION	104	(CHAIN F AND RESID 88:95)
105	X-RAY DIFFRACTION	105	(CHAIN F AND RESID 96:101)
106	X-RAY DIFFRACTION	106	(CHAIN F AND RESID 102:106)
107	X-RAY DIFFRACTION	107	(CHAIN F AND RESID 107:112)
108	X-RAY DIFFRACTION	108	(CHAIN F AND RESID 113:117)

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