PDB-4zgj: Double Mutant H80A/H81A of Fe-Type Nitrile Hydratase from Comamon...

Basic information

• Entry: Database: PDB / ID: 4zgj
• Title: Double Mutant H80A/H81A of Fe-Type Nitrile Hydratase from Comamonas testosteroni Ni1

Components

• Nitrile hydratase alpha subunit
• Nitrile hydratase beta subunit

• Keywords: LYASE / Nitrile Hydratase / Iron / Hydrolysis

Function / homology

Function:

nitrile hydratase / indole-3-acetonitrile nitrile hydratase activity / transition metal ion binding

Domain/homology:

Nitrile hydratase, beta subunit / Nitrile Hydratase; Chain A / Nitrile hydratase alpha /Thiocyanate hydrolase gamma / Nitrile hydratase, beta subunit / Nitrile hydratase beta subunit domain / Nitrile hydratase beta subunit, N-terminal / : / Nitrile hydratase beta subunit, C-terminal / Nitrile hydratase beta subunit, N-terminal / Nitrile hydratase alpha subunit /Thiocyanate hydrolase gamma subunit / Nitrile hydratase alpha /Thiocyanate hydrolase gamma / Nitrile hydratase, alpha chain / Nitrile hydratase alpha /Thiocyanate hydrolase gamma superfamily / SH3 type barrels. - #50 / Electron transport accessory-like domain superfamily / Cyclin A; domain 1 / SH3 type barrels. / Roll / Alpha-Beta Complex / Orthogonal Bundle / Mainly Beta / Mainly Alpha / Alpha Beta

Component:

: / Nitrile hydratase alpha subunit / Nitrile hydratase subunit beta

• Biological species: Comamonas testosteroni (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / Resolution: 2 Å
• Authors: Wu, R. / Martinez, S. / Holz, R. / Liu, D.
• Citation: Journal: J.Biol.Inorg.Chem. / Year: 2015; Title: Analyzing the catalytic role of active site residues in the Fe-type nitrile hydratase from Comamonas testosteroni Ni1.; Authors: Martinez, S. / Wu, R. / Krzywda, K. / Opalka, V. / Chan, H. / Liu, D. / Holz, R.C.

History

Deposition	Apr 23, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 1, 2015	Provider: repository / Type: Initial release
Revision 1.1	Jul 8, 2015	Group: Database references
Revision 1.2	Oct 9, 2024	Group: Data collection / Database references / Derived calculations / Source and taxonomy / Structure summary Category: chem_comp_atom / chem_comp_bond / database_2 / entity_src_gen / pdbx_entry_details / pdbx_modification_feature / pdbx_struct_oper_list / struct_conn / struct_conn_type Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity_src_gen.pdbx_alt_source_flag / _pdbx_struct_oper_list.symmetry_operation / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_conn_type.id

Assembly

Deposited unit

A: Nitrile hydratase alpha subunit

B: Nitrile hydratase beta subunit

C: Nitrile hydratase alpha subunit

D: Nitrile hydratase beta subunit

E: Nitrile hydratase alpha subunit

F: Nitrile hydratase beta subunit

G: Nitrile hydratase alpha subunit

H: Nitrile hydratase beta subunit

I: Nitrile hydratase alpha subunit

J: Nitrile hydratase beta subunit

K: Nitrile hydratase alpha subunit

L: Nitrile hydratase beta subunit

M: Nitrile hydratase alpha subunit

N: Nitrile hydratase beta subunit

O: Nitrile hydratase alpha subunit

P: Nitrile hydratase beta subunit

hetero molecules

Summary:

• 363 kDa, 16 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	363,396	24
Polymers	362,949	16
Non-polymers	447	8
Water	89,967	4994

1

A: Nitrile hydratase alpha subunit

B: Nitrile hydratase beta subunit

hetero molecules

Summary:

• defined by author&software
• 45.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	45,424	3
Polymers	45,369	2
Non-polymers	56	1
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	6390 Å2
ΔGint	-47 kcal/mol
Surface area	18380 Å2
Method	PISA

2

C: Nitrile hydratase alpha subunit

D: Nitrile hydratase beta subunit

hetero molecules

Summary:

• defined by author&software
• 45.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	45,424	3
Polymers	45,369	2
Non-polymers	56	1
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	6260 Å2
ΔGint	-46 kcal/mol
Surface area	18350 Å2
Method	PISA

3

E: Nitrile hydratase alpha subunit

F: Nitrile hydratase beta subunit

hetero molecules

Summary:

• defined by author&software
• 45.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	45,424	3
Polymers	45,369	2
Non-polymers	56	1
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	6230 Å2
ΔGint	-48 kcal/mol
Surface area	18430 Å2
Method	PISA

4

G: Nitrile hydratase alpha subunit

H: Nitrile hydratase beta subunit

hetero molecules

Summary:

• defined by author&software
• 45.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	45,424	3
Polymers	45,369	2
Non-polymers	56	1
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	6250 Å2
ΔGint	-49 kcal/mol
Surface area	18380 Å2
Method	PISA

5

I: Nitrile hydratase alpha subunit

J: Nitrile hydratase beta subunit

hetero molecules

Summary:

• defined by author&software
• 45.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	45,424	3
Polymers	45,369	2
Non-polymers	56	1
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	6270 Å2
ΔGint	-49 kcal/mol
Surface area	18380 Å2
Method	PISA

6

K: Nitrile hydratase alpha subunit

L: Nitrile hydratase beta subunit

hetero molecules

Summary:

• defined by author&software
• 45.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	45,424	3
Polymers	45,369	2
Non-polymers	56	1
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	6250 Å2
ΔGint	-47 kcal/mol
Surface area	18360 Å2
Method	PISA

7

M: Nitrile hydratase alpha subunit

N: Nitrile hydratase beta subunit

hetero molecules

Summary:

• defined by author&software
• 45.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	45,424	3
Polymers	45,369	2
Non-polymers	56	1
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	6390 Å2
ΔGint	-51 kcal/mol
Surface area	18330 Å2
Method	PISA

8

O: Nitrile hydratase alpha subunit

P: Nitrile hydratase beta subunit

hetero molecules

Summary:

• defined by author&software
• 45.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	45,424	3
Polymers	45,369	2
Non-polymers	56	1
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	6300 Å2
ΔGint	-48 kcal/mol
Surface area	18420 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	112.049, 112.049, 476.037
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	144
Space group name H-M	P31

Components

#1: Protein

A C E G I K M O
Nitrile hydratase alpha subunit

Details:

Mass: 22788.029 Da / Num. of mol.: 8 / Mutation: H80A and H81A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Comamonas testosteroni (bacteria) / Production host: Escherichia coli (E. coli) / References: UniProt: J9PBS0, nitrile hydratase

#2: Protein

B D F H J L N P
Nitrile hydratase beta subunit

Details:

Mass: 22580.586 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Comamonas testosteroni (bacteria) / Production host: Escherichia coli (E. coli) / References: UniProt: J9PBS1, nitrile hydratase

#3: Chemical

A-301 C-301 E-301 G-301 I-301 K-301 M-301 O-301
ChemComp-FE / FE (III) ION

Details:

Mass: 55.845 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Fe

#4: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 4994 / Source method: isolated from a natural source / Formula: H₂O

• Has protein modification: Y

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 4.75 ų/Da / Density % sol: 74.1 %
• Crystal grow: Temperature: 297 K / Method: vapor diffusion, hanging drop / pH: 7 ; Details: 1.08 M K2HPO4, 0.49 M NaH2PO4 with 25 or 30% (v/v) glycerol; PH range: 7 / Temp details: Room Temperature

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: APS / Beamline: 23-ID-B / Wavelength: 0.98 Å
• Detector: Type: ADSC QUANTUM 315 / Detector: CCD / Date: Oct 20, 2012
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.98 Å / Relative weight: 1
• Reflection: Resolution: 2→36.568 Å / Num. obs: 450084 / % possible obs: 99.7 % / Redundancy: 5.6 % / B_iso Wilson estimate: 23.73 Ų / R_pim(I) all: 0.19 / R_rim(I) all: 0.451 / R_sym value: 0.408 / Net I/av σ(I): 1.027 / Net I/σ(I): 3.2 / Num. measured all: 2508285

Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)	Redundancy (%)	Rmerge(I) obs	Mean I/σ(I) obs	Num. measured all	Num. unique all	Rpim(I) all	Rsym value	Net I/σ(I) obs	% possible all
2-2.11	5.5	0.699	0.8	363074	65444	0.326	0.699	2.2	99.2
2.11-2.24	5.5	0.591	0.9	344330	62042	0.276	0.591	2.6	99.4
2.24-2.39	5.6	0.535	1	324618	58465	0.249	0.535	2.9	99.6
2.39-2.58	5.6	0.504	1	302383	54339	0.234	0.504	3.2	99.7
2.58-2.83	5.6	0.463	1.1	279640	50123	0.214	0.463	3.5	99.8
2.83-3.16	5.6	0.426	1.2	253657	45360	0.197	0.426	3.7	99.9
3.16-3.65	5.6	0.396	1.4	224925	40097	0.183	0.396	3.9	100
3.65-4.47	5.6	0.37	1.6	190013	33872	0.171	0.37	4	100
4.47-6.32	5.6	0.351	1.7	146784	26101	0.163	0.351	4	100
6.32-36.568	5.5	0.333	1.7	78861	14241	0.157	0.333	4	99.4

Processing

Software

Name	Version	Classification
Blu-Ice		data collection
SCALA	3.3.20	data scaling
PHENIX		refinement
PDB_EXTRACT	3.15	data extraction
Coot		model building
PHASER		phasing

Refinement

Resolution: 2→36.568 Å / SU ML: 0.28 / Cross valid method: FREE R-VALUE / σ(F): 1.97 / Phase error: 25.79 / Stereochemistry target values: ML

	Rfactor	Num. reflection	% reflection
Rfree	0.2529	22301	5.01 %
Rwork	0.2198	427397	-
obs	0.2214	449955	99.66 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
• Displacement parameters: B_iso max: 104.91 Ų / B_iso mean: 31.5941 Ų / B_iso min: 12.52 Ų

Refinement step

Cycle: final / Resolution: 2→36.568 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	25504	0	8	4994	30506
Biso mean	-	-	23.61	41.7	-
Num. residues	-	-	-	-	3296

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	26193
X-RAY DIFFRACTION	f_angle_d	0.672	35645
X-RAY DIFFRACTION	f_chiral_restr	0.027	3934
X-RAY DIFFRACTION	f_plane_restr	0.004	4617
X-RAY DIFFRACTION	f_dihedral_angle_d	11.529	9471

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Num. reflection all	% reflection obs (%)
2-2.0227	0.3197	771	0.2889	13969	14740	99
2.0227-2.0465	0.3226	753	0.2854	14220	14973	99
2.0465-2.0715	0.3049	763	0.2814	14241	15004	99
2.0715-2.0977	0.2902	781	0.2684	14029	14810	99
2.0977-2.1253	0.3238	755	0.2694	14219	14974	99
2.1253-2.1544	0.2921	746	0.2609	14342	15088	99
2.1544-2.1852	0.2907	742	0.2524	14132	14874	99
2.1852-2.2178	0.3132	718	0.2665	14166	14884	99
2.2178-2.2525	0.2908	778	0.2555	14265	15043	99
2.2525-2.2894	0.2998	728	0.2548	14298	15026	100
2.2894-2.3288	0.2981	700	0.2536	14298	14998	100
2.3288-2.3712	0.2856	737	0.2447	14272	15009	100
2.3712-2.4168	0.2787	748	0.2457	14150	14898	100
2.4168-2.4661	0.2875	731	0.2453	14304	15035	100
2.4661-2.5197	0.2909	759	0.2455	14224	14983	100
2.5197-2.5783	0.2803	779	0.2455	14232	15011	100
2.5783-2.6428	0.292	780	0.2465	14246	15026	100
2.6428-2.7142	0.2916	753	0.2375	14323	15076	100
2.7142-2.794	0.2792	735	0.2405	14346	15081	100
2.794-2.8842	0.2664	777	0.2312	14222	14999	100
2.8842-2.9872	0.2697	752	0.2277	14271	15023	100
2.9872-3.1068	0.257	748	0.2249	14328	15076	100
3.1068-3.2481	0.2549	748	0.2113	14221	14969	100
3.2481-3.4192	0.2226	740	0.2066	14338	15078	100
3.4192-3.6333	0.2264	759	0.1961	14312	15071	100
3.6333-3.9135	0.2057	768	0.1879	14256	15024	100
3.9135-4.3068	0.1982	736	0.1774	14391	15127	100
4.3068-4.9287	0.2027	754	0.173	14251	15005	100
4.9287-6.2047	0.2256	756	0.1846	14316	15072	100
6.2047-36.5744	0.2168	763	0.1973	14215	14978	100

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	1.3348	-0.6038	0.0584	1.7482	1.4632	2.4789	0.0287	-0.0266	0.0057	0.1309	0.2598	-0.4734	0.0768	0.4935	-0.263	0.1467	-0.029	-0.0261	0.3427	-0.0023	0.2437	50.0907	40.306	85.7039
2	1.2482	-0.0797	1.3258	0.6491	0.0036	1.4593	-0.1375	-0.1786	0.0978	0.0359	0.038	0.0101	-0.1526	0.0133	0.0974	0.1337	0.0055	-0.0051	0.2788	-0.0556	0.1793	35.9192	44.4067	97.1409
3	3.035	-0.0557	-0.8627	2.2431	0.8587	0.4298	-0.1181	-0.5488	-0.1925	0.2256	0.1958	-0.0782	0.1687	0.1973	-0.0785	0.1836	0.0334	-0.0106	0.2997	0.0011	0.1473	31.0196	32.3417	86.3688
4	2.7495	4.3141	-2.8281	9.4712	-5.2785	8.2344	-0.3793	-0.1567	-0.0858	0.0448	0.0251	-0.5011	-0.1585	-0.0165	0.3779	0.1482	0.0347	-0.0271	0.38	-0.1328	0.2762	49.0421	32.6311	76.4233
5	1.0508	1.6012	0.4002	3.3816	0.3341	1.9832	0.0493	-0.0737	-0.0231	-0.1289	-0.1098	0.0368	-0.0315	0.1636	0.0311	0.1429	0.0455	0.0025	0.2959	0.0003	0.1977	35.4132	34.6366	71.7292
6	3.8901	-0.0821	-1.6967	2.1088	-0.5682	5.0773	0.0576	0.4977	-0.3074	-0.3098	0.0617	-0.21	0.2206	0.4358	-0.1095	0.154	0.0044	-0.0042	0.3711	-0.1135	0.2691	43.5301	29.2532	67.044
7	2.8715	-1.2612	1.4172	8.4852	-1.5477	2.5767	0.2984	0.1986	-0.2267	-1.3771	-0.0176	0.2842	0.1332	0.235	-0.2466	0.2413	0.045	0.0626	0.3032	0.0119	0.0684	33.9631	37.843	64.6005
8	6.989	-1.1755	1.4733	6.9534	-0.6641	6.5575	-0.4763	0.0154	1.2399	-1.2824	0.1685	0.3747	-0.7617	-0.3032	0.2191	0.4269	0.0004	-0.1265	0.2101	-0.0004	0.385	23.9031	63.329	78.2319
9	2.5578	-0.3589	-0.9989	2.6763	0.661	2.9148	-0.0474	0.095	0.279	-0.1674	0.0615	-0.045	-0.1692	0.1493	-0.027	0.1472	-0.0156	-0.0402	0.2006	0.0126	0.172	28.8689	50.4209	72.764
10	3.4123	2.2202	-1.9566	3.0438	-2.0325	5.3614	-0.0665	-0.2784	0.5741	0.0265	0.0778	0.4317	-0.5066	0.1123	0.0082	0.2117	0.0309	-0.066	0.1935	-0.0589	0.2481	22.7864	52.8503	82.6305
11	3.6076	1.1339	3.7979	3.3413	0.6518	5.7188	0.673	-0.204	-0.8911	-0.2343	-0.0397	0.0048	1.2517	-0.1195	-0.551	0.4172	-0.0159	-0.0578	0.2277	0.034	0.3789	-8.6383	3.8128	111.4468
12	0.3572	-0.6384	0.2151	1.6111	-0.7216	2.1686	-0.0193	0.0241	-0.0159	0.0754	-0.0736	-0.1101	0.043	0.0894	0.0947	0.1221	-0.0628	-0.0218	0.2119	0.0264	0.1791	-1.9184	23.5222	132.5073
13	2.0864	-1.5032	-1.1973	2.0698	2.0432	1.8391	-0.0356	-0.2626	-0.381	0.4884	0.1458	0.3253	0.2086	-0.1082	-0.1149	0.167	-0.0655	-0.0664	0.304	0.0742	0.2283	-17.0436	23.3016	121.1867
14	2.0471	1.6771	-5.38	5.7622	-1.5583	9.3489	0.154	-0.0779	-0.7908	0.3262	-0.1272	-0.4454	0.6908	0.1114	-0.1338	0.3071	0.0332	-0.0923	0.1899	0.0074	0.2228	-8.4775	8.2854	111.3361
15	2.1463	0.825	0.2448	2.8833	-0.6385	3.8901	-0.0196	0.0492	-0.1422	-0.3001	-0.0684	0.0574	0.1387	0.0413	0.117	0.1618	0.0011	-0.0202	0.1613	-0.0194	0.1444	-12.1537	18.8397	106.135
16	2.3905	0.3968	0.5229	2.1248	-0.1886	2.4953	-0.0687	0.4329	-0.3527	-0.4624	0.2015	0.1207	0.5081	-0.0085	-0.1658	0.2761	0.0229	-0.0383	0.3031	-0.0617	0.1922	-11.3337	17.9401	97.9997
17	7.5344	0.7991	2.962	6.6698	1.2303	2.1019	0.3439	-0.093	0.3989	-0.1629	-0.0842	-0.389	-0.5471	0.7293	-0.2437	0.2098	-0.1235	-0.0326	0.5239	0.0838	0.2824	7.0747	44.5021	115.561
18	2.0718	-1.2078	0.4098	4.0823	1.1283	1.316	0.1107	0.5257	0.1308	-0.0375	-0.3108	0.1717	-0.0059	0.2225	0.2154	0.1418	-0.058	-0.0365	0.2863	0.0434	0.1985	-6.9273	36.8266	106.9969
19	2.752	0.0506	1.2914	2.1602	0.7399	1.775	0.1415	-0.027	-0.1395	-0.1567	-0.044	-0.3406	-0.1184	0.4155	-0.0972	0.1004	-0.0315	0.0019	0.2925	0.0641	0.1751	0.5502	33.6755	109.7612
20	4.2605	-1.7848	-1.7485	1.8209	0.5011	4.57	-0.1352	-0.2192	0.4364	0.1301	0.0921	-0.3088	-0.2285	0.424	0.0626	0.1405	-0.0595	-0.0621	0.2409	0.0164	0.1998	-2.999	40.5514	119.0901
21	3.075	-0.5368	3.0501	1.5202	-2.1921	5.8126	0.1177	-0.1033	-0.3721	-0.1403	0.2501	0.3027	0.4234	-0.4097	-0.3655	0.2472	0.0031	0.0554	0.1955	0.0001	0.25	-47.1357	38.3865	41.1287
22	6.4601	6.5677	3.2111	2.1831	3.4683	2.9244	-0.6239	0.3866	-0.3138	-0.5606	0.3017	-0.0241	-0.066	0.4179	0.2445	0.3581	0.1108	0.0532	0.2512	-0.0164	0.3073	-33.9244	37.1404	43.4242
23	0.7559	0.8086	-0.7971	0.985	-0.7051	1.8982	0.022	-0.1053	-0.0381	0.1048	-0.0551	0.0257	-0.0722	0.0412	0.0324	0.1814	0.0619	0.0091	0.1981	0.0252	0.1879	-37.7502	49.9019	54.2819
24	1.3584	0.7695	1.8867	3.0754	1.5631	2.4043	0.1784	-0.3174	0.0035	0.2278	-0.0285	0.3749	-0.0245	-0.1972	-0.1216	0.1812	0.1003	0.0445	0.2225	0.0434	0.2478	-44.4091	58.7797	41.7955
25	6.692	-4.3749	-5.375	7.3948	5.9594	2.105	0.0159	0.1001	-0.6231	0.2074	-0.1885	0.2702	0.5361	-0.5055	0.1134	0.3558	-0.0596	-0.0558	0.2836	0.1057	0.2559	-53.0942	43.8003	32.0061
26	2.1061	0.5688	-0.0832	1.0001	-0.0771	2.807	-0.0961	0.0853	0.0171	-0.0131	0.0675	0.061	-0.0291	-0.0835	0.0251	0.2162	0.0342	-0.0113	0.1565	0.0233	0.1807	-45.7837	52.2836	26.8097
27	9.3326	-3.5767	-5.4042	2.0979	2.5706	8.8393	0.0345	0.7049	-0.3182	-0.2475	-0.3578	0.5756	0.3994	-1.4139	0.333	0.3645	-0.0589	-0.083	0.3312	-0.0155	0.437	-56.6627	48.0619	16.3846
28	0.5538	-0.667	1.0566	2.7949	-1.8608	3.3902	0.0573	0.5941	0.2186	-0.4101	-0.1708	-0.0253	0.1819	-0.0465	0.0929	0.3173	-0.0091	-0.0338	0.1326	-0.0474	0.1588	-37.0328	53.2047	20.7412
29	6.9817	-2.3791	1.4129	7.6081	-0.1768	2.4568	-0.1884	-0.3343	-0.2929	-0.3299	0.1018	-1.0615	0.1661	1.1448	0.0247	0.2526	0.2357	0.162	0.4996	0.1456	0.396	-13.8722	48.7126	36.7176
30	2.321	0.2977	0.7494	2.1368	-0.4121	1.04	-0.0606	0.0719	-0.1586	-0.2115	-0.0573	-0.1219	0.2212	0.2671	0.1026	0.2539	0.0999	0.0349	0.1843	0.0337	0.1644	-26.904	51.2451	29.5655
31	1.0551	-1.2264	-0.75	4.8717	2.1714	3.6158	-0.077	-0.0062	0.0022	0.183	0.0019	-0.4013	0.2029	0.5621	0.0767	0.1555	0.0559	0.01	0.2481	0.0706	0.1838	-22.4052	55.2274	39.7657
32	1.9495	-0.2948	1.3369	3.7463	-3.2839	6.9131	0.353	-0.3846	-0.4419	-0.2548	0.313	0.5992	0.6343	-1.0113	-0.6018	0.2825	-0.1023	-0.0543	0.3131	0.039	0.3603	-48.3852	26.7458	-2.1818
33	5.1685	0.7941	-2.0367	6.3217	-0.8011	3.9581	-0.0353	-0.3513	0.32	0.4139	0.031	0.0561	-0.7136	-0.3809	0.014	0.2865	0.0806	-0.1234	0.2315	-0.0321	0.2472	-43.7527	50.5807	-20.3236
34	1.4692	0.4469	0.8171	0.0143	0.7506	1.3967	-0.0995	0.0946	0.0467	-0.0541	0.0377	0.0432	-0.0422	0.0365	0.0583	0.2499	0.0193	-0.0235	0.1148	0.0232	0.1662	-31.8118	39.8364	-24.1458
35	2.0756	-0.637	-1.7862	1.4032	-0.6487	2.5177	0.1563	0.2781	-0.4509	-0.1768	0.0761	0.2144	0.433	-0.3037	-0.2157	0.3025	-0.0055	-0.0711	0.1448	0.0186	0.2541	-27.3462	29.1756	-11.9584
36	5.3443	-6.108	-4.79	2.0602	6.3816	2.1	-0.0032	0.1032	-0.015	-0.0804	0.2343	0.2864	-0.0428	-0.4327	-0.1576	0.2858	-0.0304	-0.0255	0.368	0.0699	0.2818	-44.6636	29.1638	-2.0609
37	3.516	-0.5797	-0.6136	3.8872	0.8994	2.5634	0.0829	-0.1829	-0.1085	0.0606	-0.19	0.1985	-0.1291	-0.0996	0.0437	0.2259	0.0329	-0.0073	0.1874	0.007	0.1222	-32.0265	32.5998	2.833
38	4.6262	-0.8786	-0.9249	2.4889	2.0672	9.045	-0.0276	-0.4157	-0.4805	0.3381	-0.012	0.2069	0.6138	-0.4788	-0.0064	0.2304	0.0205	0.0108	0.2339	0.0802	0.2888	-39.0828	27.1068	7.9453
39	3.6162	0.7062	1.0722	4.2635	-0.2335	2.4407	-0.2419	-0.1326	-0.3201	0.5522	0.394	-0.2181	0.2869	-0.2333	-0.1269	0.2833	0.0172	0.1168	0.2113	0.0249	0.0995	-29.6179	35.8576	9.6211
40	4.5207	-0.6133	-0.5159	7.3104	1.1074	3.5195	0.0058	-0.144	0.8146	-0.0498	0.2337	-0.1632	-0.7307	0.0875	-0.2713	0.5573	0.0351	-0.0557	0.1853	-0.0808	0.363	-20.9731	60.8425	-6.2103
41	2.2701	-0.528	-0.3899	1.0487	0.6632	0.3804	-0.1725	-0.0715	0.0122	0.1387	-0.0076	-0.1602	-0.3618	-0.0051	0.1899	0.3032	0.0212	-0.0588	0.1228	0.0233	0.165	-19.9114	47.3638	-2.7289
42	2.6661	-0.3316	-0.0832	4.4307	-1.7509	1.9231	-0.0189	-0.3451	-0.0803	0.0199	0.116	0.5654	-0.1924	0.0252	-0.0883	0.2969	0.1241	0.0181	0.2238	-0.0294	0.2674	-32.7857	49.2409	5.0557
43	3.1092	-2.1993	-1.819	2.2327	1.1277	3.6444	0.1486	0.1231	0.4419	-0.0068	-0.0936	-0.3275	-0.4966	-0.0248	-0.0504	0.2918	-0.0069	-0.0607	0.1375	0.03	0.2108	-19.3948	50.0055	-9.789
44	1.5949	0.5282	0.1429	2.4927	-2.5484	3.486	0.0398	-0.0183	0.0448	-0.198	0.306	0.5603	0.1125	-0.5561	-0.311	0.1492	0.0348	-0.0138	0.3246	-0.0179	0.2098	-49.9215	40.3753	102.8677
45	1.2507	-0.1445	1.4136	0.7742	-0.4842	2.1134	-0.1043	0.1364	0.0844	-0.0231	-0.0255	-0.0144	-0.1353	0.0194	0.1181	0.1418	0.0003	-0.0033	0.2588	0.0301	0.1781	-35.8834	44.3836	91.4681
46	1.879	-0.1892	-1.5425	2.0735	-0.4899	1.3594	0.0412	0.3052	-0.3363	-0.162	0.1629	0.1081	0.0943	-0.3338	-0.2028	0.1336	-0.0097	-0.0161	0.265	0.0243	0.2055	-31.0238	32.3611	102.3274
47	2.2459	-2.6726	-2.0394	8.6347	4.2098	7.7876	-0.3096	-0.0436	-0.3121	-0.2152	0.2174	0.6259	-0.167	-0.3186	0.1249	0.1269	-0.0462	-0.0391	0.3877	0.0896	0.2855	-48.6699	31.9881	111.5471
48	0.7985	-0.2603	0.2702	2.0092	-0.0952	2.5583	0.0523	0.0703	-0.1153	0.1337	-0.0898	0.0798	-0.0488	-0.1438	0.0332	0.1257	-0.0188	0.0003	0.3108	0.0282	0.1922	-37.8212	33.5625	117.2602
49	5.2451	2.8965	-0.2345	2.0098	1.9694	7.3254	-0.0165	-0.8686	-0.8255	0.5987	-0.1712	0.2535	0.4155	-0.0151	0.238	0.2494	0.0066	-0.0028	0.5233	0.2236	0.3981	-47.5917	26.4726	127.3518
50	4.5207	1.5454	1.2837	8.6408	1.0562	3.2336	0.5265	-0.3579	-0.2354	1.2586	-0.4415	-0.3904	0.1598	-0.2221	-0.087	0.1481	-0.0009	0.0774	0.3266	0.0311	0.0789	-33.8928	37.8649	124.0579
51	7.765	-6.4319	-0.4107	2.0343	2.1934	6.0901	0.1166	-0.1293	1.4405	0.1229	-0.0135	-0.3929	-0.9412	-0.0288	-0.1368	0.4231	0.0128	0.0569	0.2227	-0.0043	0.5352	-24.0804	63.4718	110.1451
52	1.4603	1.369	-0.6725	2.0517	-0.2432	1.9998	0.0684	-0.071	0.0966	0.0489	-0.1456	0.0289	-0.2702	0.0428	0.0926	0.1561	0.0086	-0.0566	0.1971	0.0213	0.2139	-23.5836	49.7453	112.8512
53	1.6509	-0.0846	0.1985	6.2291	-1.0635	0.2038	0.0507	-0.2624	0.2075	0.4723	0.0977	0.5301	-0.1292	-0.2767	-0.1557	0.2311	0.084	0.0117	0.3913	-0.0543	0.2552	-36.6537	51.4366	120.3177
54	3.2328	-2.4807	-1.8041	2.7299	2.1621	4.672	-0.0599	0.2524	0.4808	0.0944	-0.0082	-0.3843	-0.3212	0.0023	0.066	0.1804	-0.0456	-0.0549	0.1898	0.0422	0.2355	-22.768	52.837	105.9912
55	4.9907	-0.2195	3.6011	2.5042	-0.9601	4.8684	0.4348	0.1571	-0.8787	0.2119	-0.0527	-0.0387	0.7631	-0.0633	-0.3944	0.3673	0.0135	-0.0133	0.1816	-0.0539	0.3331	8.6824	3.8767	77.1775
56	4.8096	-0.4635	-0.6275	5.4743	-1.713	4.9725	-0.1634	-0.0975	0.0538	0.3324	0.0701	0.3579	0.0385	-0.7794	0.0872	0.1807	-0.0064	-0.0206	0.2987	-0.0969	0.2494	-9.5552	19.802	59.0251
57	0.2108	-0.0749	-0.2931	1.3665	1.0285	1.4091	-0.0242	0.0193	-0.0236	-0.1457	-0.0589	0.0399	-0.0616	0.0279	0.0919	0.1251	0.0361	-0.0264	0.213	-0.0123	0.1649	5.6232	24.7405	55.1868
58	2.3136	1.7746	-0.8172	2.0848	-1.9373	2.058	0.0162	0.2658	-0.3917	-0.3468	0.1478	-0.315	0.2437	0.0653	-0.1482	0.1341	0.0644	-0.0391	0.2608	-0.054	0.2549	17.0746	23.2723	67.4441
59	9.8976	-2.1451	-6.8418	3.8647	0.0006	9.5237	0.0289	-0.0092	-0.6485	-0.1828	-0.1216	0.4198	0.5485	0.0232	0.145	0.2609	-0.0334	-0.0641	0.2	-0.0241	0.2319	8.4494	8.2809	77.2798
60	1.6556	-0.9495	0.6752	3.7099	0.7903	3.547	0.0908	0.0192	-0.1043	0.2346	-0.0826	-0.0568	0.1874	-0.0266	-0.0049	0.1378	-0.0163	-0.0193	0.1874	0.0257	0.1523	12.1673	18.8359	82.499
61	6.3541	-2.7038	2.6303	9.9365	0.3533	2.0635	0.5527	-0.0931	0.0012	0.4438	-0.5178	-0.7858	1.0261	0.3849	0.0665	0.4577	0.0303	-0.0401	0.4825	0.1503	0.3449	12.9684	8.3778	93.6284
62	2.804	-2.1629	1.1719	6.0447	0.1932	3.6428	-0.2464	-0.2952	-0.1014	0.701	0.2716	-0.2092	0.3211	0.2481	-0.0603	0.1706	-0.0258	0.017	0.3402	0.0606	0.1554	11.0527	22.5399	89.2169
63	6.6022	1.2833	0.4553	5.5351	-2.673	6.2052	0.9414	0.3435	0.708	-0.0464	-0.1945	0.764	-0.9078	-0.7278	-0.5932	0.2979	0.1402	0.003	0.3999	-0.1011	0.338	-7.1857	44.4053	73.3897
64	1.9644	-0.2553	0.8684	1.609	-0.2569	0.8882	0.0409	-0.0692	0.0434	0.1635	-0.1177	0.2018	-0.045	-0.3549	0.0845	0.1208	0.016	0.0126	0.2956	-0.0677	0.1666	1.7819	34.6748	79.7399
65	4.8748	1.3413	-2.0033	1.2044	-0.6143	4.3383	-0.1034	0.0312	0.4082	-0.0631	-0.0544	0.2166	-0.2746	-0.4402	0.1274	0.1595	0.0767	-0.0618	0.2445	-0.0384	0.1907	3.0225	40.5683	69.5535
66	1.2739	0.5889	2.1825	2.9051	1.2396	3.9951	0.4292	-0.0679	-0.4973	0.1141	-0.0251	-0.1801	0.693	0.1671	-0.3622	0.2433	0.1038	0.0141	0.1895	-0.0192	0.2389	2.2659	8.1906	5.8383
67	2.0932	3.2282	-0.4843	8.9724	3.5075	6.182	-0.3978	0.8966	0.1506	-0.6567	0.318	-0.0318	0.1387	0.7742	0.1072	0.257	0.0443	-0.0077	0.4193	0.0449	0.3156	14.3458	17.8681	7.2611
68	1.1091	-0.5315	0.5649	1.0266	-0.8186	1.9613	-0.0959	-0.1022	0.0546	0.1931	0.0037	-0.0351	-0.0566	0.1108	0.0776	0.2251	0.0366	-0.0302	0.1589	-0.0277	0.1818	-0.5499	23.9591	18.8758
69	1.957	-0.4925	-0.503	1.9045	2.0906	2.122	-0.0129	-0.1338	-0.0746	0.3991	0.2507	0.0543	0.3562	-0.1074	-0.2149	0.2092	-0.0149	-0.0058	0.1695	-0.0086	0.1695	-12.5555	21.6497	6.9825
70	2.0572	-0.0898	-4.0724	1.652	1.187	5.975	-0.1822	0.0223	-0.8046	0.5131	-0.0988	-0.1688	0.1483	0.3405	0.2154	0.4039	0.081	-0.1194	0.1984	-0.0137	0.2861	-3.9709	6.1887	-2.2272
71	2.3842	0.378	0.687	1.9399	-0.5957	1.6747	-0.0444	0.2067	-0.2111	-0.0827	0.0165	0.0518	0.18	0.156	0.027	0.2594	0.0654	-0.015	0.1694	-0.0265	0.1824	-7.8853	16.2592	-8.2193
72	2.2701	1.1859	1.1165	4.2466	0.7031	1.7805	-0.1794	0.3311	-0.1673	-0.6112	0.267	0.3	0.1749	0.0725	-0.1026	0.3009	0.0553	-0.0335	0.2374	-0.0449	0.159	-7.0719	15.8791	-15.6863
73	2.0416	1.0256	-3.0819	9.8436	0.0629	5.3393	-0.3531	0.2246	0.6416	-0.1935	0.3742	-1.1787	-0.3959	0.8434	-0.0597	0.2178	-0.0338	-0.0082	0.4155	-0.0136	0.3514	10.6552	43.3344	-0.4589
74	1.7271	-0.0879	0.2734	2.1701	1.0205	2.1074	-0.0195	0.0906	0.1059	-0.1917	0.0239	-0.1576	-0.0103	0.1814	-0.0295	0.2023	0.022	-0.0007	0.2089	0.0682	0.1978	2.083	32.538	-6.5709
75	4.9786	-1.8157	-2.7096	1.7642	0.7002	6.0267	-0.1288	-0.0429	0.6398	0.2381	0.1187	-0.3477	-0.2125	0.5922	0.0125	0.1913	-0.0321	-0.0643	0.19	0.0492	0.255	1.1097	39.0228	3.2936
76	2.5664	-0.3197	-1.6192	1.7434	-1.1364	2.9374	0.1131	0.2367	0.4206	0.0811	0.2097	0.2738	-0.3728	-0.3523	-0.2942	0.2677	0.0515	-0.0485	0.1588	-0.0097	0.2115	9.9934	-1.269	23.5126
77	0.7216	-0.042	0.2526	1.6302	-1.1844	1.9356	0.0253	0.0588	0.0113	-0.0925	-0.1131	-0.1066	-0.0371	0.1047	0.0847	0.2151	0.0489	0.0266	0.1629	0.0079	0.1875	20.4877	-11.4747	12.2537
78	2.3012	-0.221	-1.2371	2.528	1.6102	1.5804	0.1118	0.2495	-0.12	-0.058	0.0054	0.3441	-0.2443	-0.2085	-0.1073	0.1771	0.0383	0.0376	0.1706	0.0347	0.1827	12.5112	-21.6485	22.9894
79	2.4925	3.9836	2.0124	8.4193	4.8362	8.0276	-0.201	0.0174	0.1077	0.0268	-0.1903	0.2942	-0.2059	-0.0181	0.4065	0.2604	0.1406	0.0492	0.2533	0.0616	0.244	3.3398	-6.534	32.207
80	2.2741	1.4186	0.5975	2.8937	0.2604	2.5604	0.019	-0.1388	-0.1345	0.1115	-0.0129	-0.0851	-0.0783	0.0373	0.007	0.2114	0.0539	0.0368	0.1518	0.0237	0.1894	12.1387	-15.9208	37.7281
81	2.539	0.1339	0.3389	2.7418	1.0771	5.1374	-0.0034	-0.3197	-0.0655	0.4514	-0.0265	0.3599	0.0629	-0.3263	0.0375	0.3335	0.0965	0.0761	0.1989	0.0267	0.2715	3.1679	-12.4335	42.2457
82	6.3737	2.3792	1.1796	2.9347	-0.0743	2.9299	-0.455	-1.3242	-0.1775	0.0238	0.146	-0.0426	0.0216	-0.0525	0.3355	0.283	0.0982	0.0208	0.1709	-0.0199	0.158	18.5652	-16.0138	44.5505
83	2.0261	2.2683	1.319	6.009	1.0536	7.1671	0.3076	-0.105	0.1992	0.3392	0.0296	-1.2102	-0.4562	1.3387	-0.2383	0.2531	-0.0989	-0.016	0.447	0.0292	0.4566	42.858	-12.437	30.4783
84	1.5368	0.0034	0.0702	1.3511	-0.5045	1.3007	0.0228	-0.0883	0.006	-0.0195	-0.1176	-0.2245	-0.1486	0.1724	0.0745	0.2617	0.002	-0.0297	0.1982	0.06	0.2326	31.2779	-19.3526	33.5083
85	5.4681	3.1784	-3.6405	3.6986	-2.7011	3.9918	0.3794	-0.3311	0.5423	0.6248	0.2344	0.1733	-0.4112	0.0446	-0.5769	0.3831	0.0158	0.0028	0.172	-0.0181	0.2226	26.2017	-7.2118	40.9364
86	2.0505	0.6818	1.1536	5.4474	2.8943	4.4324	0.0578	-0.0043	-0.0104	-0.1949	-0.1779	-0.4935	-0.1526	0.4444	0.13	0.1771	-0.0085	0.0046	0.2162	0.0991	0.2184	34.3793	-18.5336	26.6434

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 73 )	A	0
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 74 through 207 )	A	0
3	X-RAY DIFFRACTION	3	chain 'B' and (resid 1 through 27 )	B	0
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 28 through 43 )	B	0
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 44 through 67 )	B	0
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 68 through 94 )	B	0
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 95 through 114 )	B	0
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 115 through 127 )	B	0
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 128 through 169 )	B	0
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 170 through 206 )	B	0
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 2 through 41 )	C	0
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 42 through 207 )	C	0
13	X-RAY DIFFRACTION	13	chain 'D' and (resid 1 through 27 )	D	0
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 28 through 42 )	D	0
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 43 through 82 )	D	0
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 83 through 114 )	D	0
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 115 through 127 )	D	0
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 128 through 139 )	D	0
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 140 through 169 )	D	0
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 170 through 206 )	D	0
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 2 through 73 )	E	0
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 74 through 88 )	E	0
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 89 through 207 )	E	0
24	X-RAY DIFFRACTION	24	chain 'F' and (resid 1 through 27 )	F	0
25	X-RAY DIFFRACTION	25	chain 'F' and (resid 28 through 42 )	F	0
26	X-RAY DIFFRACTION	26	chain 'F' and (resid 43 through 82 )	F	0
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 83 through 95 )	F	0
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 96 through 115 )	F	0
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 116 through 127 )	F	0
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 128 through 169 )	F	0
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 170 through 206 )	F	0
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 2 through 41 )	G	0
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 42 through 83 )	G	0
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 84 through 207 )	G	0
35	X-RAY DIFFRACTION	35	chain 'H' and (resid 1 through 27 )	H	0
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 28 through 42 )	H	0
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 43 through 67 )	H	0
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 68 through 94 )	H	0
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 95 through 114 )	H	0
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 115 through 127 )	H	0
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 128 through 152 )	H	0
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 153 through 169 )	H	0
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 170 through 206 )	H	0
44	X-RAY DIFFRACTION	44	chain 'I' and (resid 2 through 73 )	I	0
45	X-RAY DIFFRACTION	45	chain 'I' and (resid 74 through 207 )	I	0
46	X-RAY DIFFRACTION	46	chain 'J' and (resid 1 through 27 )	J	0
47	X-RAY DIFFRACTION	47	chain 'J' and (resid 28 through 42 )	J	0
48	X-RAY DIFFRACTION	48	chain 'J' and (resid 43 through 82 )	J	0
49	X-RAY DIFFRACTION	49	chain 'J' and (resid 83 through 94 )	J	0
50	X-RAY DIFFRACTION	50	chain 'J' and (resid 95 through 114 )	J	0
51	X-RAY DIFFRACTION	51	chain 'J' and (resid 115 through 127 )	J	0
52	X-RAY DIFFRACTION	52	chain 'J' and (resid 128 through 152 )	J	0
53	X-RAY DIFFRACTION	53	chain 'J' and (resid 153 through 169 )	J	0
54	X-RAY DIFFRACTION	54	chain 'J' and (resid 170 through 206 )	J	0
55	X-RAY DIFFRACTION	55	chain 'K' and (resid 2 through 41 )	K	0
56	X-RAY DIFFRACTION	56	chain 'K' and (resid 42 through 83 )	K	0
57	X-RAY DIFFRACTION	57	chain 'K' and (resid 84 through 207 )	K	0
58	X-RAY DIFFRACTION	58	chain 'L' and (resid 1 through 27 )	L	0
59	X-RAY DIFFRACTION	59	chain 'L' and (resid 28 through 42 )	L	0
60	X-RAY DIFFRACTION	60	chain 'L' and (resid 43 through 82 )	L	0
61	X-RAY DIFFRACTION	61	chain 'L' and (resid 83 through 93 )	L	0
62	X-RAY DIFFRACTION	62	chain 'L' and (resid 94 through 113 )	L	0
63	X-RAY DIFFRACTION	63	chain 'L' and (resid 114 through 127 )	L	0
64	X-RAY DIFFRACTION	64	chain 'L' and (resid 128 through 169 )	L	0
65	X-RAY DIFFRACTION	65	chain 'L' and (resid 170 through 206 )	L	0
66	X-RAY DIFFRACTION	66	chain 'M' and (resid 2 through 64 )	M	0
67	X-RAY DIFFRACTION	67	chain 'M' and (resid 65 through 83 )	M	0
68	X-RAY DIFFRACTION	68	chain 'M' and (resid 84 through 207 )	M	0
69	X-RAY DIFFRACTION	69	chain 'N' and (resid 1 through 27 )	N	0
70	X-RAY DIFFRACTION	70	chain 'N' and (resid 28 through 42 )	N	0
71	X-RAY DIFFRACTION	71	chain 'N' and (resid 43 through 83 )	N	0
72	X-RAY DIFFRACTION	72	chain 'N' and (resid 84 through 115 )	N	0
73	X-RAY DIFFRACTION	73	chain 'N' and (resid 116 through 127 )	N	0
74	X-RAY DIFFRACTION	74	chain 'N' and (resid 128 through 169 )	N	0
75	X-RAY DIFFRACTION	75	chain 'N' and (resid 170 through 206 )	N	0
76	X-RAY DIFFRACTION	76	chain 'O' and (resid 2 through 73 )	O	0
77	X-RAY DIFFRACTION	77	chain 'O' and (resid 74 through 207 )	O	0
78	X-RAY DIFFRACTION	78	chain 'P' and (resid 1 through 27 )	P	0
79	X-RAY DIFFRACTION	79	chain 'P' and (resid 28 through 42 )	P	0
80	X-RAY DIFFRACTION	80	chain 'P' and (resid 43 through 67 )	P	0
81	X-RAY DIFFRACTION	81	chain 'P' and (resid 68 through 95 )	P	0
82	X-RAY DIFFRACTION	82	chain 'P' and (resid 96 through 115 )	P	0
83	X-RAY DIFFRACTION	83	chain 'P' and (resid 116 through 127 )	P	0
84	X-RAY DIFFRACTION	84	chain 'P' and (resid 128 through 152 )	P	0
85	X-RAY DIFFRACTION	85	chain 'P' and (resid 153 through 169 )	P	0
86	X-RAY DIFFRACTION	86	chain 'P' and (resid 170 through 206 )	P	0