PDB-5flj: enzyme-substrate-dioxygen complex of Ni-quercetinase

Basic information

• Entry: Database: PDB / ID: 5flj
• Title: enzyme-substrate-dioxygen complex of Ni-quercetinase
• Components: QUERCETINASE QUED
• Keywords: OXIDOREDUCTASE / DIOXYGENASE / NICKEL / STREPTOMYCES / NI-QUERCETINASE / DIOXYGEN

Function / homology

Domain/homology:

: / Cupin 2, conserved barrel / Cupin domain / RmlC-like cupin domain superfamily / Jelly Rolls / RmlC-like jelly roll fold / Jelly Rolls / Sandwich / Mainly Beta

Component:

NICKEL (II) ION / OXYGEN MOLECULE / 3,5,7,3',4'-PENTAHYDROXYFLAVONE / Quercetinase QueD

• Biological species: STREPTOMYCES SP. (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.818 Å
• Authors: Jeoung, J.-H. / Nianios, D. / Fetzner, S. / Dobbek, H.
• Citation: Journal: Angew.Chem.Int.Ed.Engl. / Year: 2016; Title: Quercetin 2,4-Dioxygenase Activates Dioxygen in a Side-on O2 -Ni Complex.; Authors: Jeoung, J. / Nianios, D. / Fetzner, S. / Dobbek, H.

History

Deposition	Oct 26, 2015	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jun 1, 2016	Provider: repository / Type: Initial release
Revision 1.1	Jan 10, 2024	Group: Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_alt_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.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_alt_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.pdbx_ptnr1_label_alt_id / _struct_conn.pdbx_ptnr2_label_alt_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_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_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Assembly

Deposited unit

A: QUERCETINASE QUED

B: QUERCETINASE QUED

C: QUERCETINASE QUED

D: QUERCETINASE QUED

E: QUERCETINASE QUED

F: QUERCETINASE QUED

G: QUERCETINASE QUED

H: QUERCETINASE QUED

I: QUERCETINASE QUED

J: QUERCETINASE QUED

K: QUERCETINASE QUED

L: QUERCETINASE QUED

hetero molecules

Summary:

• 259 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	258,690	53
Polymers	253,123	12
Non-polymers	5,567	41
Water	22,987	1276

1

C: QUERCETINASE QUED

D: QUERCETINASE QUED

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	43,175	10
Polymers	42,187	2
Non-polymers	988	8
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	5520 Å2
ΔGint	-72 kcal/mol
Surface area	15870 Å2
Method	PISA

2

K: QUERCETINASE QUED

L: QUERCETINASE QUED

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	43,065	8
Polymers	42,187	2
Non-polymers	878	6
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	5830 Å2
ΔGint	-69.7 kcal/mol
Surface area	15820 Å2
Method	PISA

3

G: QUERCETINASE QUED

H: QUERCETINASE QUED

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	43,143	9
Polymers	42,187	2
Non-polymers	956	7
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	5860 Å2
ΔGint	-68.7 kcal/mol
Surface area	16020 Å2
Method	PISA

4

E: QUERCETINASE QUED

F: QUERCETINASE QUED

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	43,175	10
Polymers	42,187	2
Non-polymers	988	8
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	6220 Å2
ΔGint	-63.7 kcal/mol
Surface area	15770 Å2
Method	PISA

5

I: QUERCETINASE QUED

J: QUERCETINASE QUED

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	43,065	8
Polymers	42,187	2
Non-polymers	878	6
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	5840 Å2
ΔGint	-69.1 kcal/mol
Surface area	15490 Å2
Method	PISA

6

A: QUERCETINASE QUED

B: QUERCETINASE QUED

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	43,065	8
Polymers	42,187	2
Non-polymers	878	6
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	5980 Å2
ΔGint	-66.2 kcal/mol
Surface area	15820 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	102.812, 114.586, 105.990
Angle α, β, γ (deg.)	90.00, 95.61, 90.00
Int Tables number	4
Space group name H-M	P1211

Components

Protein , 1 types, 12 molecules A B C D E F G H I J K L

#1: Protein

A B C D E F G H I J K L
QUERCETINASE QUED / NI-QUERECETINASE

Details:

Mass: 21093.562 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) STREPTOMYCES SP. (bacteria) / Strain: FLA / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: A2VA43, quercetin 2,3-dioxygenase

Non-polymers , 5 types, 1317 molecules

#2: Chemical

A-300 B-300 C-300 D-300 E-300 F-300 G-300 H-300 I-300 J-300 K-300 L-300
ChemComp-NI / NICKEL (II) ION

Details:

Mass: 58.693 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Ni

#3: Chemical

A-301 B-301 C-301 D-301 E-301 F-301 G-301 H-301 I-301 J-301 K-301 L-301
ChemComp-QUE / 3,5,7,3',4'-PENTAHYDROXYFLAVONE / QUERCETIN

Details:

Mass: 302.236 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₁₅H₁₀O₇

#4: Chemical

A-1185 B-1186 D-1186 D-1187 D-1188 E-1186 E-1187 F-1186 G-1186 H-1186 H-1187 I-1186 J-1186 K-1186 L-1186
ChemComp-DMS / DIMETHYL SULFOXIDE

Details:

Mass: 78.133 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: C₂H₆OS / Comment: DMSO, precipitant*YM

#5: Chemical

C-302 F-302 ChemComp-OXY / OXYGEN MOLECULE

Details:

Mass: 31.999 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: O₂

#6: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 1276 / Source method: isolated from a natural source / Formula: H₂O

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.4 ų/Da / Density % sol: 48.7 % / Description: NONE
• Crystal grow: pH: 8 ; Details: 0.1 M CACL2, 0.1 M TRIS-HCL PH 8.0, 10 - 13% PEG6000 AND 5% GLYCEROL

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.9184
• Detector: Type: MARMOSAIC 225 mm CCD / Detector: CCD
• Radiation: Monochromator: SI-111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.9184 Å / Relative weight: 1
• Reflection: Resolution: 1.82→47.91 Å / Num. obs: 210593 / % possible obs: 96.4 % / Observed criterion σ(I): 1.6 / Redundancy: 3.7 % / B_iso Wilson estimate: 30.6 Ų / R_merge(I) obs: 0.05 / Net I/σ(I): 14.3
• Reflection shell: Resolution: 1.82→1.96 Å / R_merge(I) obs: 0.79 / % possible all: 91.1

Processing

Software

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

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 5FLH

5flh

Resolution: 1.818→38.803 Å / SU ML: 0.21 / σ(F): 1.35 / Phase error: 22.71 / Stereochemistry target values: ML

	Rfactor	Num. reflection	% reflection
Rfree	0.2076	10533	5 %
Rwork	0.1641	-	-
obs	0.1662	210593	96.08 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 1.818→38.803 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	17667	0	340	1276	19283

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.01	18901
X-RAY DIFFRACTION	f_angle_d	1.181	25645
X-RAY DIFFRACTION	f_dihedral_angle_d	16.576	6846
X-RAY DIFFRACTION	f_chiral_restr	0.052	2506
X-RAY DIFFRACTION	f_plane_restr	0.006	3439

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
1.8177-1.8384	0.3281	289	0.288	5496	X-RAY DIFFRACTION	79
1.8384-1.86	0.3113	327	0.2723	6201	X-RAY DIFFRACTION	90
1.86-1.8827	0.3203	331	0.2752	6302	X-RAY DIFFRACTION	91
1.8827-1.9065	0.3051	334	0.2402	6328	X-RAY DIFFRACTION	91
1.9065-1.9316	0.2339	336	0.2172	6387	X-RAY DIFFRACTION	92
1.9316-1.9581	0.2614	336	0.2133	6382	X-RAY DIFFRACTION	93
1.9581-1.986	0.2566	341	0.2167	6488	X-RAY DIFFRACTION	94
1.986-2.0157	0.2704	345	0.2111	6553	X-RAY DIFFRACTION	95
2.0157-2.0472	0.2582	351	0.2088	6665	X-RAY DIFFRACTION	96
2.0472-2.0807	0.2525	351	0.198	6667	X-RAY DIFFRACTION	96
2.0807-2.1166	0.2269	352	0.1824	6685	X-RAY DIFFRACTION	97
2.1166-2.1551	0.2408	355	0.1838	6759	X-RAY DIFFRACTION	98
2.1551-2.1965	0.2395	358	0.1801	6784	X-RAY DIFFRACTION	98
2.1965-2.2414	0.2175	355	0.1821	6754	X-RAY DIFFRACTION	98
2.2414-2.2901	0.239	360	0.18	6850	X-RAY DIFFRACTION	98
2.2901-2.3434	0.2342	355	0.1853	6742	X-RAY DIFFRACTION	98
2.3434-2.402	0.2146	361	0.18	6852	X-RAY DIFFRACTION	99
2.402-2.4669	0.2409	358	0.1805	6793	X-RAY DIFFRACTION	98
2.4669-2.5395	0.2623	357	0.1911	6790	X-RAY DIFFRACTION	98
2.5395-2.6214	0.2243	360	0.1763	6839	X-RAY DIFFRACTION	98
2.6214-2.7151	0.2165	360	0.1796	6849	X-RAY DIFFRACTION	98
2.7151-2.8238	0.2104	358	0.1686	6788	X-RAY DIFFRACTION	98
2.8238-2.9522	0.2184	361	0.1638	6875	X-RAY DIFFRACTION	99
2.9522-3.1078	0.2149	359	0.1652	6821	X-RAY DIFFRACTION	98
3.1078-3.3024	0.2314	361	0.1553	6847	X-RAY DIFFRACTION	99
3.3024-3.5573	0.1856	363	0.1523	6890	X-RAY DIFFRACTION	99
3.5573-3.9149	0.1876	361	0.1444	6866	X-RAY DIFFRACTION	99
3.9149-4.4807	0.1749	363	0.1289	6900	X-RAY DIFFRACTION	99
4.4807-5.6425	0.1582	365	0.1266	6938	X-RAY DIFFRACTION	99
5.6425-38.8119	0.1753	370	0.1604	7020	X-RAY DIFFRACTION	99

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°2)	L12 (°2)	L13 (°2)	L22 (°2)	L23 (°2)	L33 (°2)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å2)	T12 (Å2)	T13 (Å2)	T22 (Å2)	T23 (Å2)	T33 (Å2)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	6.6481	3.3586	-0.1583	7.4817	2.4891	5.7077	-0.0732	1.0478	-0.4102	-0.9142	-0.1013	0.1451	0.2681	-0.4993	0.0849	0.4093	0.0527	-0.0218	0.6828	-0.0492	0.206	167.1716	4.2499	-11.7529
2	3.5612	0.0424	0.2316	2.075	-0.0901	1.9882	0.0678	0.4972	0.1224	-0.3348	0.0255	0.0708	-0.1327	-0.2828	-0.0613	0.2686	0.0478	-0.0182	0.3467	0.071	0.1699	163.3514	7.7812	-2.3001
3	8.4685	-3.1642	4.1043	5.4765	-2.3916	4.5334	-0.3917	0.4437	1.3422	0.192	-0.0086	-0.4716	-1.3934	0.0435	0.4532	0.6209	0.0684	0.1334	0.3709	0.1789	0.5613	166.0813	25.4293	6.0249
4	3.1825	-0.9025	2.0255	5.2678	-1.1591	2.6906	-0.0679	0.0193	0.7084	0.4294	0.086	0.1186	-0.7311	-0.3315	0.0459	0.3747	0.0821	0.0753	0.2404	0.0487	0.3378	160.8184	22.6555	14.0639
5	1.008	-0.3006	-0.4989	1.3228	0.2234	1.4612	0.2084	0.4065	0.4787	-0.2521	-0.0452	0.0126	-0.5447	-0.1116	-0.0852	0.3609	0.0651	0.024	0.2834	0.1247	0.3345	163.6098	18.7732	5.0828
6	1.3216	-1.0797	1.1523	3.3738	-0.0388	2.4824	-0.0565	0.8627	0.8368	-0.6203	0.0687	-0.1932	-0.8887	0.1025	0.0474	0.5471	-0.0129	0.1245	0.5045	0.269	0.6482	174.674	21.6115	-4.5619
7	2.7363	-0.2458	0.8986	7.1611	2.5544	6.6618	0.4172	0.2982	0.9369	-0.0618	0.1615	-0.6613	-1.714	-0.3004	-0.2171	0.8026	0.063	0.0733	0.3872	0.2349	0.7754	163.9595	31.9708	3.9968
8	1.8312	0.5288	-0.4331	1.9214	-0.9938	2.5695	0.2239	0.1809	0.3939	0.0165	0.0219	0.497	-0.3525	-0.3912	-0.1545	0.2344	0.1305	0.0201	0.2954	0.0492	0.3741	147.5367	13.9427	15.3536
9	6.9862	-2.215	5.4618	2.4334	-1.9924	4.3778	0.4163	-0.1414	-0.5511	-0.6419	0.0053	0.4882	0.9059	-1.0153	-0.4269	0.3579	-0.045	-0.1056	0.5493	0.0442	0.3846	146.8886	-4.9022	6.5002
10	3.8921	-0.1056	1.8355	2.9892	-0.7279	4.0162	0.1149	0.625	-0.3827	-0.4579	0.0515	0.3205	0.3988	-0.2268	-0.162	0.2772	0.0098	-0.0699	0.3215	-0.0408	0.2249	156.0936	-4.8078	2.5796
11	1.2678	-0.357	0.3667	2.1052	-1.5601	3.3448	0.0324	0.1951	-0.1597	-0.3095	0.1493	0.339	0.3159	-0.543	-0.1558	0.2195	0.006	-0.0678	0.2771	0.0026	0.2363	154.7119	-3.7017	6.7565
12	0.1334	0.3387	-0.1656	1.2154	-0.1768	0.8029	0.0974	0.486	0.1864	-0.146	-0.0021	0.5421	-0.1343	-0.5654	-0.1148	0.2619	0.1095	-0.0745	0.4878	0.0616	0.3711	145.1784	5.9215	9.8856
13	6.2245	0.2127	0.1855	6.6966	0.9518	7.9516	0.0746	-0.5584	-0.5516	0.2342	0.1974	0.765	0.1532	-0.6684	-0.214	0.294	-0.0187	0.0359	0.4372	0.1124	0.4081	143.2636	-0.9864	23.4059
14	1.7265	-2.5702	2.0908	4.1166	-2.4881	3.874	0.3734	1.072	-0.4625	0.3799	0.1187	1.6157	0.3328	-2.0218	-0.4661	0.4458	-0.1181	-0.1156	0.9079	0.127	0.8875	131.7931	-2.0506	9.0505
15	3.4735	-0.724	-0.7856	2.3857	1.2275	4.8344	0.176	1.3553	-1.1337	-0.0345	-0.638	0.7843	0.4468	-0.9607	0.346	0.4532	-0.1817	-0.1815	0.5867	-0.0464	0.6982	142.8439	-7.9762	1.6763
16	3.3835	-4.5209	-2.1404	7.4836	-0.4169	9.6345	0.1553	0.4488	0.89	-0.8856	-0.4757	1.3189	-0.8316	-0.0018	0.3009	0.5115	0.1581	-0.1774	0.6694	0.0551	0.7523	105.2969	69.896	80.4075
17	1.9425	0.6608	-0.7605	2.7846	0.671	3.0441	0.0109	0.2623	0.1559	-0.183	0.0137	0.3741	-0.2422	-0.484	-0.0342	0.1639	0.0402	-0.0505	0.3476	-0.0182	0.2477	113.113	62.2458	80.927
18	3.1053	1.9499	0.9942	3.9412	2.3044	5.7104	0.2627	-0.4701	-0.2715	0.3567	-0.2282	0.3625	0.7231	-0.832	0.1003	0.2488	-0.1059	0.0487	0.436	-0.0371	0.3706	113.4666	45.4247	89.4008
19	3.7112	2.0414	1.0545	2.3385	0.6739	2.8916	0.0449	0.0416	-0.4964	0.1523	-0.0977	-0.0219	0.4291	-0.4197	0.0489	0.2551	-0.0959	-0.0071	0.2796	-0.0539	0.2668	121.8707	43.9264	87.7892
20	2.7293	0.6886	2.7975	2.123	0.3248	7.3519	-0.1207	0.0249	-0.2149	-0.0861	0.0044	0.3157	-0.1883	-0.6146	0.1101	0.1696	-0.0105	0.026	0.2842	-0.0515	0.2219	118.1244	53.1611	87.4507
21	3.2792	1.8414	1.49	5.056	1.6585	5.6441	0.1784	-0.2152	0.2686	0.5258	-0.1542	0.7251	0.0804	-0.7597	-0.0391	0.218	0.0058	0.0642	0.4424	-0.0883	0.3786	106.8791	59.2043	93.2506
22	8.0034	-0.5806	-3.3498	2.5338	-0.5504	2.1527	0.4586	0.3626	-0.6366	0.3146	-0.2941	1.9167	0.451	-2.0322	-0.0607	0.4999	-0.1756	0.0841	0.8977	-0.0131	0.853	97.8469	47.7392	89.4942
23	5.3177	-2.9422	0.4318	9.7027	-2.1044	5.0505	-0.1987	-0.4142	-0.9047	0.642	-0.2255	0.2011	0.4879	-0.6296	0.3665	0.5043	-0.2936	0.0192	0.5794	0.0337	0.4949	110.8987	38.3628	91.4337
24	2.3336	-0.9314	-0.1241	8.9362	-5.9818	4.315	0.2624	-0.3193	-0.5673	0.5167	-0.0053	0.2728	0.577	-0.234	-0.252	0.4925	-0.0239	0.0208	0.3274	-0.0396	0.3984	133.7375	38.3613	71.9949
25	4.8434	0.3768	-0.7568	4.2375	0.0992	3.4888	-0.0615	0.3213	-0.7767	-0.1982	-0.002	-0.0399	0.7023	-0.1766	-0.0431	0.2828	-0.0597	0.0101	0.1947	-0.0446	0.226	128.5204	41.0698	78.8915
26	3.413	-0.1161	-1.0217	1.9363	-0.0604	1.4521	-0.0653	0.282	-0.0001	-0.183	-0.0046	0.0933	0.0673	-0.2829	0.0634	0.2295	-0.0484	-0.0248	0.2744	-0.0409	0.1682	128.6656	51.2459	71.7808
27	3.6917	2.0971	4.8968	3.7885	0.6417	8.0617	-0.3791	0.9959	0.6239	-0.831	0.1736	0.3177	-0.6142	0.343	0.0708	0.3997	0.033	0.0066	0.4464	-0.0176	0.2475	128.9252	64.4677	64.8748
28	3.5371	1.1762	0.3988	4.0113	0.4032	3.5101	0.0914	0.4878	0.2517	-0.3458	0.0489	0.1427	-0.2247	-0.2515	-0.1289	0.2315	0.0324	-0.0006	0.2368	0.0178	0.1882	125.8063	65.6257	74.0348
29	9.5315	-0.8321	6.8081	3.2239	-1.7006	5.2289	-0.39	0.2308	0.9486	-0.4799	0.0615	0.4201	-1.5582	-0.7981	0.4171	0.5713	0.1698	-0.0618	0.4541	0.0508	0.365	120.7581	73.9722	69.3637
30	3.5676	0.8258	1.3871	1.5932	0.1387	2.2306	0.0167	0.6207	0.0964	-0.3709	0.0158	0.042	-0.1844	-0.0302	-0.0258	0.3013	0.0041	-0.0373	0.2676	0.0324	0.2011	127.3289	66.3683	72.418
31	0.8625	-0.5763	-0.6338	2.1736	0.4235	0.4937	0.157	0.3497	-0.0906	-0.3584	-0.1847	0.0171	0.091	-0.3474	0.0107	0.2725	-0.0206	-0.0447	0.3569	-0.0253	0.1843	128.17	53.4051	67.5857
32	6.1088	-0.3113	0.3844	6.2842	-6.6634	9.3627	-0.1464	0.7658	-0.1134	-0.7887	-0.0087	-0.2786	0.6992	0.7692	0.1533	0.3715	-0.0646	0.0883	0.4506	-0.0631	0.3487	143.1158	54.5853	67.217
33	3.1193	1.6129	-0.0264	3.4916	0.497	2.7156	-0.3723	1.5944	-0.445	-1.8184	0.1212	-0.1546	-0.4925	0.7874	0.2535	0.6568	-0.0496	0.0453	0.7035	0.0002	0.3256	131.5833	54.9332	52.9546
34	4.6861	-1.6585	0.626	5.1275	0.0869	5.7756	-0.1099	0.7533	0.5823	-1.7296	0.0616	-0.2496	-1.2094	-0.1885	0.024	0.657	-0.0122	-0.074	0.5106	0.0704	0.3082	126.5993	67.9385	59.0893
35	9.2378	2.3004	-3.0708	9.8248	7.5426	9.7155	0.0715	0.2062	-0.7986	-0.4554	-0.101	0.2994	0.3615	-0.5402	-0.0233	0.4807	-0.0292	-0.0304	0.3963	0.111	0.5572	99.4796	36.1113	32.5919
36	7.6599	-0.8886	-1.2867	5.6645	-1.0119	7.4984	0.0067	0.0116	-1.0127	-0.5141	-0.0357	0.5325	0.8248	-0.1581	-0.0045	0.2373	-0.0311	-0.0364	0.244	0.0037	0.2806	105.4147	39.1854	26.6154
37	7.2474	-4.8456	-4.8048	5.8718	1.9981	4.2051	-0.2043	-0.203	0.0804	0.3759	0.1304	-0.071	-0.0159	0.0635	0.0872	0.2416	0.0194	-0.0191	0.3343	0.0456	0.2294	100.7356	50.3823	36.1317
38	3.9161	-3.6617	0.0054	7.9501	-0.3612	2.0767	-0.1039	-0.1909	-0.0837	0.2752	0.0482	-0.0448	0.2215	-0.0103	0.0309	0.2797	0.0281	0.005	0.2894	0.0496	0.2258	111.328	45.8473	34.5544
39	8.4747	-3.0966	4.9585	2.7852	-2.6318	5.8132	-0.1208	-0.8634	0.2348	0.6118	0.2852	-0.0875	-0.3159	-0.3818	-0.1749	0.3552	0.0343	0.0066	0.5289	0.056	0.2304	109.0793	59.0216	44.7633
40	2.2696	-0.9468	1.7147	1.5766	-1.042	3.071	-0.1378	-0.4045	-0.0435	0.3372	0.0462	-0.0698	-0.0989	0.1582	0.0752	0.2441	0.0509	-0.0334	0.3337	0.016	0.1692	112.0199	61.6546	35.8328
41	8.8953	-1.2974	6.2073	5.5845	-1.5188	4.5314	-0.4247	-0.1288	0.6288	0.6551	0.021	-0.6859	-0.9967	1.2289	0.4272	0.3987	-0.0615	-0.0437	0.523	-0.0344	0.2748	118.373	67.8201	42.0297
42	1.7452	-0.7716	1.5641	1.5375	-1.6855	4.26	-0.1254	-0.3255	0.0616	0.2536	0.0205	-0.1026	-0.1193	-0.1681	0.1015	0.2812	0.0045	-0.0694	0.3903	0.0269	0.2192	114.329	60.9881	39.4834
43	1.0516	1.1133	-0.809	2.6692	0.4178	2.0594	0.0316	-0.2553	-0.1875	0.2641	-0.0167	0.0353	0.1938	-0.0454	-0.0023	0.2181	0.0208	-0.0207	0.3341	0.044	0.1832	106.0298	52.2465	38.3764
44	7.4642	-0.4243	0.3946	4.0679	3.9006	7.0967	-0.2567	-0.5891	-0.0477	0.4778	0.1017	0.4408	0.4198	-0.9157	0.1374	0.2974	0.038	0.0802	0.4863	0.0424	0.3714	92.5158	52.3806	40.0712
45	5.8884	-0.7001	-4.2516	6.3471	-0.296	3.1734	-0.7054	-1.8723	-0.5197	2.3307	0.1975	-0.1636	0.6624	-0.7206	0.5214	0.7538	0.0667	0.0071	0.9423	0.076	0.3731	103.4409	48.3417	54.6512
46	4.3789	3.0272	0.4018	5.4202	0.3971	5.5103	0.238	-0.6192	0.1381	1.5502	-0.4155	0.0277	-0.7153	0.2831	0.0984	0.6065	0.0779	-0.0857	0.6668	0.0296	0.3104	111.266	61.4078	50.9709
47	6.6097	0.6904	-2.3641	3.5572	4.7615	8.1851	0.2265	-0.0078	0.1991	0.3598	0.3113	-1.251	-0.2426	0.3801	-0.4114	0.365	-0.0969	-0.166	0.5998	0.011	0.501	133.1492	63.2639	30.4135
48	4.3545	-0.0686	-0.5502	4.3131	0.704	5.1565	-0.1439	-0.2466	0.2587	0.498	-0.0699	-0.649	-0.5744	0.635	0.1723	0.2313	-0.0177	-0.0854	0.3406	0.0295	0.2582	124.7418	63.168	33.7816
49	1.6479	0.6609	-2.044	2.2342	-0.9283	5.5905	-0.0459	-0.1028	-0.176	-0.0311	0.0466	-0.2538	0.2007	0.1725	-0.0117	0.1847	0.0412	-0.0231	0.3225	0.0415	0.2209	124.1208	54.0385	25.6353
50	4.719	-4.2533	3.6655	4.6336	-4.7243	5.3272	0.3439	0.743	-0.1573	-0.8252	-0.7272	-0.4438	0.827	0.5946	0.2725	0.5343	0.1173	0.0984	0.4753	0.0215	0.3836	121.5724	42.9954	15.7654
51	4.0725	-1.3355	1.2417	4.4101	-1.7526	5.8378	0.0304	0.3503	-0.279	-0.5594	-0.2404	-0.1253	0.4075	0.1299	0.2146	0.277	0.0166	-0.0055	0.2876	0.005	0.2187	113.1714	45.7655	19.204
52	4.4241	-5.1823	3.0709	6.0539	-2.8212	5.5288	0.4418	0.298	-1.1892	-0.5758	-0.0859	1.0649	1.2252	-0.242	-0.361	0.4664	-0.0171	-0.0671	0.3247	-0.0565	0.4871	110.2469	36.1008	16.7731
53	3.0468	-1.2815	-0.72	2.3513	0.1204	2.6259	0.0138	0.2594	-0.2341	-0.2187	-0.1106	-0.0767	0.4323	0.0734	0.1055	0.3109	0.0713	0.0156	0.2758	0.0003	0.2515	114.895	42.3847	19.9538
54	1.8062	0.2801	-0.1997	1.3315	0.4808	2.0143	-0.0847	0.0245	-0.0903	-0.1765	0.0433	-0.2834	0.1703	0.0605	0.0324	0.2717	0.0359	0.0205	0.314	0.0392	0.2692	123.1099	51.1609	20.8032
55	5.1188	-5.2881	-2.575	9.636	3.2012	6.8412	0.0676	0.4794	0.4135	-0.2501	-0.0266	-0.7882	0.1067	0.3308	-0.0264	0.3642	-0.0538	0.0822	0.4729	0.1008	0.3581	129.9059	58.1894	12.1125
56	2.2289	1.6237	-1.152	4.6141	-4.6348	6.9178	0.3706	-0.092	-1.3536	-0.7575	-0.5546	-0.8284	1.0073	2.0533	0.127	0.4304	0.1757	0.1479	0.7157	0.0372	0.6512	137.0411	41.9429	17.3738
57	7.5369	2.9539	3.6447	3.018	2.9145	3.143	-0.4029	0.7571	-1.2624	-0.9112	-0.0213	-0.0544	0.0225	-0.1599	0.1905	0.717	0.1247	0.0682	0.6119	-0.0939	0.5279	123.1814	35.928	14.039
58	8.3412	-2.9354	-2.1963	2.2741	-1.475	6.8408	-0.1517	1.2391	-0.16	-0.5615	-0.0694	0.2624	0.6151	-0.3749	0.2085	0.5179	0.0106	-0.0075	0.4801	0.0324	0.3547	124.6025	21.6549	27.0539
59	6.2938	-0.5371	-2.2983	5.3369	-0.2321	6.0432	0.1285	0.677	-0.0872	-0.4916	-0.1014	0.5381	-0.1701	-0.49	-0.045	0.2183	0.0106	-0.0121	0.2038	-0.0201	0.1964	119.7553	19.6597	34.6544
60	4.335	-0.662	-0.922	1.9987	0.3668	3.3466	0.0648	0.0706	0.1294	-0.0673	0.0371	-0.1436	-0.1319	0.0085	-0.1044	0.2415	-0.0005	0.0556	0.126	0.0022	0.2049	131.0015	21.9527	39.4018
61	3.4859	1.0327	-1.068	5.5374	1.9857	3.3093	0.1432	-0.0027	0.4224	-0.9677	0.1544	-1.5097	-0.2862	0.5011	-0.2982	0.3353	-0.0481	0.1321	0.2751	-0.0138	0.3993	144.0454	23.7812	46.2587
62	2.1054	-1.1506	-0.626	3.4615	-0.8487	1.6396	0.0743	-0.0581	0.0672	-0.0572	-0.0386	-0.3431	-0.1346	0.1727	-0.0144	0.2415	-0.0208	0.0382	0.1717	-0.0046	0.3152	137.747	19.277	52.302
63	9.0833	5.6643	1.2795	3.7833	0.2951	4.5622	0.3906	-0.6788	-0.0645	0.9955	-0.3255	-1.1099	-0.3996	0.6483	-0.0501	0.3403	-0.0761	-0.0333	0.36	-0.0257	0.3968	144.1937	24.0939	59.7147
64	2.1752	1.5024	-1.0461	4.2133	-0.9517	2.0723	-0.0569	0.0588	-0.0664	0.0298	0.0818	-0.5034	-0.2117	0.2523	-0.0233	0.2622	-0.0468	0.0485	0.2053	-0.0218	0.3687	139.3234	23.3453	52.7615
65	4.5266	-5.0386	-0.1255	9.7466	0.3439	0.0149	0.0946	0.092	-0.1496	-0.2888	-0.1156	0.1054	0.0383	0.0746	0.0307	0.339	0.0191	0.074	0.2194	0.0007	0.2963	137.0126	13.505	47.0417
66	3.1155	-0.8965	-1.7377	0.2654	0.5111	4.5723	0.371	0.14	0.5018	-0.275	-0.0299	-0.3663	-0.5253	-0.0194	-0.3455	0.4055	-0.0059	0.0971	0.2169	0.0455	0.3578	135.5621	27.1452	36.9754
67	5.4679	4.1191	-0.4978	5.8855	1.8103	3.1349	-0.3172	0.4094	0.1289	-1.2082	0.3757	-0.9164	0.0252	0.4993	-0.0883	0.4549	0.0545	0.1932	0.3634	-0.0121	0.4665	141.9808	14.6908	31.5817
68	7.8359	-2.4469	-3.4333	3.9366	1.807	7.752	0.6002	1.1725	1.4314	-1.1071	-0.1942	-1.683	-1.4748	0.9163	-0.342	0.6693	-0.137	0.2554	0.5807	0.0607	0.7242	146.5439	32.0723	33.5036
69	7.8871	0.0024	3.881	4.9849	-1.2341	4.5786	-0.108	0.0486	-0.5028	0.5706	0.0294	-0.8847	-1.2157	1.1506	0.0656	0.4248	-0.0744	0.119	0.399	0.0143	0.7422	149.1237	28.7047	48.4782
70	2.3681	-2.8611	2.2914	9.3589	-0.0464	7.4223	-0.6728	-0.2651	0.7662	0.7881	0.2009	-0.6094	-0.8545	0.3795	0.3951	0.4826	-0.0634	0.0292	0.3619	-0.0636	0.3905	127.8507	27.9157	69.9264
71	2.5421	-0.1022	-1.0103	0.9043	-0.5776	2.691	0.0438	-0.0907	0.1383	0.0287	0.0313	-0.0856	-0.2577	0.0426	-0.0543	0.2859	-0.005	0.0317	0.1227	-0.0311	0.2347	125.8657	23.9981	59.906
72	2.6789	-3.1293	1.4365	6.338	-5.1409	5.1464	-0.2982	0.0416	-0.4264	0.1942	0.7066	0.9518	-0.0106	-0.8777	-0.4101	0.2758	0.0283	0.096	0.3113	0.0045	0.3822	108.6304	20.7833	51.1828
73	1.4001	-0.0006	0.1809	5.5129	-1.164	1.7785	0.0195	0.1237	0.032	0.0182	0.1449	0.2891	-0.0952	-0.3339	-0.1588	0.2046	0.0165	0.0382	0.2246	0.0079	0.2533	114.3938	18.1673	46.0573
74	4.244	-0.0594	-0.3303	4.4296	-0.4507	4.0117	0.0178	-0.2414	0.3299	0.2567	0.1283	0.6341	-0.3632	-0.7062	-0.1007	0.2455	0.0423	0.0823	0.2958	-0.0265	0.2908	110.7956	23.7604	64.5567
75	6.7843	4.9769	5.1234	9.0566	4.207	4.3565	-0.013	-0.7125	-0.3978	-0.1896	-0.2278	0.781	-0.4709	-1.4645	0.1911	0.4114	0.0552	0.1146	0.5366	0.0447	0.6683	103.4199	24.6532	48.7834
76	6.9473	-3.7506	-0.6112	7.4153	-1.6849	4.4412	-0.2458	-1.2854	-0.2342	1.5631	0.1184	-0.3628	-0.4433	0.4488	0.1154	0.5378	-0.1024	-0.0111	0.7171	0.0119	0.2085	87.5789	8.813	112.8393
77	2.7262	0.1809	0.6502	1.8903	0.4816	1.3337	0.1114	-0.3517	0.1361	0.4015	-0.0243	-0.0521	-0.1631	0.4492	-0.0415	0.3353	-0.1014	-0.0125	0.5466	-0.0918	0.1845	90.9309	11.4126	103.1206
78	4.5694	2.4162	1.8553	8.3476	2.4421	4.4507	0.1491	-0.565	1.1587	0.104	-0.4347	0.9817	-0.854	-0.185	0.2905	0.4507	-0.1145	0.1794	0.4066	-0.1226	0.4154	85.4114	26.4019	91.9807
79	3.5476	1.1701	1.673	4.5442	2.3527	2.702	0.1943	-0.2097	0.6835	-0.1675	0.0043	-0.1657	-0.6322	0.3144	-0.1426	0.3589	-0.1195	0.1117	0.324	-0.0741	0.3177	92.4865	23.4837	85.2853
80	5.2891	3.1858	2.9217	3.582	2.3987	1.9376	0.1531	-0.5408	0.513	0.1483	-0.2098	0.187	-0.3002	-0.0188	0.051	0.2327	-0.0534	0.0281	0.3158	-0.0656	0.2153	84.7438	17.2761	88.2773
81	4.5115	1.8273	1.4567	3.017	0.0092	1.9483	0.048	-0.5804	0.769	0.3509	0.0757	0.2782	-0.751	0.2091	-0.0717	0.4613	-0.0886	0.1264	0.4678	-0.1803	0.3615	81.5785	22.5044	103.1713
82	4.792	-0.7702	2.2475	6.2195	-4.1439	4.435	0.273	-0.273	0.8865	0.055	0.0004	0.7175	-1.6428	0.3148	-0.1987	0.5674	-0.0735	0.0871	0.424	-0.1968	0.7118	85.9469	33.4325	91.9081
83	3.3034	-3.34	-1.1124	8.2157	-1.6069	4.9992	0.2918	-0.2783	0.7239	-0.2814	0.0106	-0.4007	-0.8751	0.3479	-0.2318	0.4167	-0.1997	0.1288	0.5307	-0.119	0.4714	110.5638	21.3177	78.7895
84	5.1945	1.432	1.4966	3.3417	2.079	1.7875	0.1604	0.0667	0.493	-0.7783	0.1802	-0.3141	-0.9453	0.6994	-0.3142	0.3759	-0.23	0.1006	0.4737	-0.0656	0.3161	102.0258	21.9025	81.6685
85	0.4323	0.6076	-0.4198	3.0973	1.7628	3.4626	0.1208	-0.5151	0.1754	0.2634	-0.0838	-0.2996	-0.0025	0.7471	-0.1642	0.1825	-0.1251	-0.034	0.6121	-0.1356	0.2964	106.1678	12.4623	88.3969
86	2.2428	0.3483	2.665	3.5246	2.5625	4.6182	0.2564	-0.512	-0.5975	0.9219	-0.0497	-0.7745	0.7635	1.0559	-0.8528	0.2794	-0.0376	-0.2134	1.0874	-0.0772	0.388	109.6312	0.3877	96.6932
87	1.2378	0.8451	1.6404	1.3126	0.9445	2.5413	0.1317	-0.4768	0.0026	0.1921	0.0609	-0.4493	0.2221	0.6906	-0.1932	0.2926	-0.0251	-0.0864	0.6328	-0.0479	0.2617	99.9486	1.6602	96.5388
88	5.2944	-0.4598	6.9084	0.5618	-0.6436	8.9628	0.2573	-1.4016	-0.6777	0.6876	0.004	-0.1363	0.8476	0.3447	-0.4848	0.4709	0.0919	-0.1421	1.0186	0.0952	0.3172	101.0166	-3.4053	106.0721
89	1.2322	1.3146	1.2023	1.5	1.2327	1.9435	0.0581	-0.3482	-0.1412	0.2458	0.1448	-0.3725	0.2147	0.8763	-0.2481	0.2726	0.0106	-0.0898	0.7115	-0.0621	0.2808	101.534	2.0194	95.7018
90	2.9942	2.0302	3.1222	3.512	0.9379	4.223	0.1744	-0.9155	-0.0282	-0.6098	-0.6556	-0.7311	0.3081	0.7562	-0.6955	0.0237	-0.2074	-0.1342	0.8155	-0.1687	0.2929	111.6801	10.2531	87.2423
91	1.6901	1.4657	0.9949	4.0188	0.1111	0.8019	0.3351	-0.5728	-0.1185	0.2646	-0.0102	-1.8761	0.0754	1.3546	-0.1969	0.3837	0.1054	-0.1495	1.3191	-0.1433	0.9661	120.9726	3.463	88.9586
92	2.2745	0.0917	-0.4043	3.7955	0.5684	0.2051	-0.0807	-0.9721	-0.6774	0.9418	-0.3045	-0.2401	0.5314	1.1106	-0.8621	0.3476	0.0828	-0.4659	1.4884	-0.1565	0.4828	113.4412	-1.9376	102.2972
93	0.2775	-0.7746	-0.0054	1.8615	0.1955	1.2779	-0.3907	-0.2537	-0.4383	0.1677	0.0305	-0.4261	0.5843	0.6423	0.2409	0.4498	0.1717	0.1637	0.3704	0.0904	0.5269	147.2027	-9.0339	49.709
94	2.1232	0.3478	-0.2331	0.6182	-0.8435	1.7823	-0.4698	0.349	-0.6606	0.0771	0.0723	0.2185	0.532	0.0886	0.0495	0.5258	0.0913	0.237	0.1221	0.003	0.5384	136.2033	-10.4179	44.7657
95	0.9607	0.9343	0.5511	2.0331	-3.0465	1.8798	-0.4393	0.8933	-0.8312	-1.1916	0.0378	0.0863	0.9163	-0.3208	-0.2157	0.7656	-0.1416	0.2207	0.2897	-0.138	0.6133	123.8938	-11.655	35.4119
96	0.3232	-0.3879	-0.1944	2.9954	-0.3247	1.3417	-0.2427	0.2096	-0.5708	-0.2648	-0.1048	0.3373	0.6157	-0.2714	0.2218	0.4594	-0.08	0.1388	0.246	-0.1024	0.5238	120.5036	-8.3777	42.9882
97	1.7534	0.5163	0.4632	4.0457	-1.6479	1.2745	-0.1466	0.4613	-0.7247	-0.4701	0.0264	0.2425	0.6892	0.1381	0.0387	0.6111	0.0239	0.2074	0.3336	-0.1131	0.5737	136.3899	-13.5197	33.8313
98	8.7351	-2.1762	-1.1313	4.839	1.0178	4.3709	-0.4327	0.9963	-0.8875	-0.8842	-0.5224	0.9091	0.4975	-1.1468	0.788	0.8706	-0.1418	0.0001	0.5579	-0.2929	0.7698	119.7767	-17.1849	32.9058
99	5.615	-0.5647	-0.0259	2.8534	2.5046	6.741	-0.4063	0.5654	-1.2244	-0.6387	0.2663	0.4649	-0.4029	-0.817	-0.1936	0.6069	-0.1096	0.3544	0.3696	0.0615	0.6912	110.0158	-13.2623	60.0615
100	1.1905	-0.5376	-0.8761	4.1323	1.3322	2.7164	-0.2848	0.0191	-0.5819	-0.0645	0.0318	0.1619	0.4038	-0.1744	0.1627	0.3774	-0.0336	0.1945	0.1994	0.0175	0.4596	116.9717	-8.4682	58.8667
101	2.1143	-0.6181	-0.0045	2.3267	0.1772	1.1432	-0.4529	-0.8306	-0.8303	0.4146	0.0987	-0.1931	0.7588	0.4491	0.1346	0.6986	0.0591	0.3576	-0.126	0.1365	0.6667	124.6445	-13.7558	57.559
102	2.5093	-2.4918	2.0325	3.6857	-3.1265	2.5917	-0.7325	-1.2721	-0.3177	0.8838	0.2986	-0.626	0.2593	0.4401	-0.0302	0.7748	0.271	0.2893	0.273	0.3125	0.557	135.5317	-7.8502	68.7371
103	0.91	0.8161	0.1294	4.1118	-0.0202	1.4562	-0.2746	-0.3013	-0.2725	0.6729	0.1119	0.0453	0.3792	0.2667	0.1055	0.4222	0.1237	0.1053	0.2508	0.0704	0.3892	136.5693	-1.8848	60.7669
104	6.0146	-5.2335	4.3024	6.0195	-3.4816	3.1509	-0.379	-0.2635	-0.1023	0.5803	-0.1935	-1.0544	0.3764	1.1037	0.4356	0.5165	0.243	0.044	0.6427	0.2328	0.6431	147.1624	-4.8398	63.5314
105	0.5312	-1.2353	0.4004	3.4097	-1.2215	0.467	-0.4173	-0.3905	-0.3375	0.3263	0.0786	-0.1877	0.4311	0.4441	0.257	0.5297	0.1854	0.1406	0.3443	0.1484	0.4765	138.788	-6.5618	62.4488
106	0.5058	1.2944	0.4063	9.4224	0.5093	0.6433	-0.3451	-0.4212	-0.4857	0.598	0.1164	0.2313	0.4787	0.2118	0.1266	0.4367	0.0883	0.203	0.2403	0.073	0.494	130.3703	-5.3511	61.4858
107	2.7737	-1.3426	0.8512	5.6769	0.2049	0.4144	-0.3785	-0.5129	-0.4492	0.5932	0.1145	-0.0863	0.4653	-0.0653	0.2148	0.5015	0.0813	0.192	0.3307	0.1259	0.429	120.3166	-5.5506	71.2459
108	8.9437	-2.9012	0.7937	6.8848	-0.7968	4.7829	-0.9206	-1.4455	-0.9055	1.5906	-0.0739	-0.8906	0.9262	0.4536	0.94	1.1017	0.1233	0.0801	0.7076	0.2582	0.6028	127.625	-15.2387	79.9443
109	8.3852	5.0516	-1.1746	6.5903	0.0481	1.7844	-0.3632	-1.4434	-0.7023	0.7602	-0.1636	-0.4516	0.409	0.6324	0.3083	0.847	0.2915	0.0459	0.5916	0.1981	0.6013	139.6429	-10.4205	73.8506

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN 'A' AND (RESID 3 THROUGH 12 )
2	X-RAY DIFFRACTION	2	CHAIN 'A' AND (RESID 13 THROUGH 60 )
3	X-RAY DIFFRACTION	3	CHAIN 'A' AND (RESID 61 THROUGH 74 )
4	X-RAY DIFFRACTION	4	CHAIN 'A' AND (RESID 75 THROUGH 102 )
5	X-RAY DIFFRACTION	5	CHAIN 'A' AND (RESID 103 THROUGH 148 )
6	X-RAY DIFFRACTION	6	CHAIN 'A' AND (RESID 149 THROUGH 170 )
7	X-RAY DIFFRACTION	7	CHAIN 'A' AND (RESID 171 THROUGH 184 )
8	X-RAY DIFFRACTION	8	CHAIN 'B' AND (RESID 3 THROUGH 60 )
9	X-RAY DIFFRACTION	9	CHAIN 'B' AND (RESID 61 THROUGH 74 )
10	X-RAY DIFFRACTION	10	CHAIN 'B' AND (RESID 75 THROUGH 102 )
11	X-RAY DIFFRACTION	11	CHAIN 'B' AND (RESID 103 THROUGH 123 )
12	X-RAY DIFFRACTION	12	CHAIN 'B' AND (RESID 124 THROUGH 148 )
13	X-RAY DIFFRACTION	13	CHAIN 'B' AND (RESID 149 THROUGH 161 )
14	X-RAY DIFFRACTION	14	CHAIN 'B' AND (RESID 162 THROUGH 170 )
15	X-RAY DIFFRACTION	15	CHAIN 'B' AND (RESID 171 THROUGH 185 )
16	X-RAY DIFFRACTION	16	CHAIN 'C' AND (RESID 3 THROUGH 12 )
17	X-RAY DIFFRACTION	17	CHAIN 'C' AND (RESID 13 THROUGH 60 )
18	X-RAY DIFFRACTION	18	CHAIN 'C' AND (RESID 61 THROUGH 75 )
19	X-RAY DIFFRACTION	19	CHAIN 'C' AND (RESID 76 THROUGH 119 )
20	X-RAY DIFFRACTION	20	CHAIN 'C' AND (RESID 120 THROUGH 137 )
21	X-RAY DIFFRACTION	21	CHAIN 'C' AND (RESID 138 THROUGH 161 )
22	X-RAY DIFFRACTION	22	CHAIN 'C' AND (RESID 162 THROUGH 171 )
23	X-RAY DIFFRACTION	23	CHAIN 'C' AND (RESID 172 THROUGH 185 )
24	X-RAY DIFFRACTION	24	CHAIN 'D' AND (RESID 3 THROUGH 12 )
25	X-RAY DIFFRACTION	25	CHAIN 'D' AND (RESID 13 THROUGH 30 )
26	X-RAY DIFFRACTION	26	CHAIN 'D' AND (RESID 31 THROUGH 60 )
27	X-RAY DIFFRACTION	27	CHAIN 'D' AND (RESID 61 THROUGH 74 )
28	X-RAY DIFFRACTION	28	CHAIN 'D' AND (RESID 75 THROUGH 90 )
29	X-RAY DIFFRACTION	29	CHAIN 'D' AND (RESID 91 THROUGH 102 )
30	X-RAY DIFFRACTION	30	CHAIN 'D' AND (RESID 103 THROUGH 123 )
31	X-RAY DIFFRACTION	31	CHAIN 'D' AND (RESID 124 THROUGH 148 )
32	X-RAY DIFFRACTION	32	CHAIN 'D' AND (RESID 149 THROUGH 161 )
33	X-RAY DIFFRACTION	33	CHAIN 'D' AND (RESID 162 THROUGH 171 )
34	X-RAY DIFFRACTION	34	CHAIN 'D' AND (RESID 172 THROUGH 185 )
35	X-RAY DIFFRACTION	35	CHAIN 'E' AND (RESID 3 THROUGH 12 )
36	X-RAY DIFFRACTION	36	CHAIN 'E' AND (RESID 13 THROUGH 30 )
37	X-RAY DIFFRACTION	37	CHAIN 'E' AND (RESID 31 THROUGH 44 )
38	X-RAY DIFFRACTION	38	CHAIN 'E' AND (RESID 45 THROUGH 60 )
39	X-RAY DIFFRACTION	39	CHAIN 'E' AND (RESID 61 THROUGH 74 )
40	X-RAY DIFFRACTION	40	CHAIN 'E' AND (RESID 75 THROUGH 90 )
41	X-RAY DIFFRACTION	41	CHAIN 'E' AND (RESID 91 THROUGH 102 )
42	X-RAY DIFFRACTION	42	CHAIN 'E' AND (RESID 103 THROUGH 119 )
43	X-RAY DIFFRACTION	43	CHAIN 'E' AND (RESID 120 THROUGH 148 )
44	X-RAY DIFFRACTION	44	CHAIN 'E' AND (RESID 149 THROUGH 161 )
45	X-RAY DIFFRACTION	45	CHAIN 'E' AND (RESID 162 THROUGH 171 )
46	X-RAY DIFFRACTION	46	CHAIN 'E' AND (RESID 172 THROUGH 185 )
47	X-RAY DIFFRACTION	47	CHAIN 'F' AND (RESID 3 THROUGH 12 )
48	X-RAY DIFFRACTION	48	CHAIN 'F' AND (RESID 13 THROUGH 30 )
49	X-RAY DIFFRACTION	49	CHAIN 'F' AND (RESID 31 THROUGH 60 )
50	X-RAY DIFFRACTION	50	CHAIN 'F' AND (RESID 61 THROUGH 74 )
51	X-RAY DIFFRACTION	51	CHAIN 'F' AND (RESID 75 THROUGH 90 )
52	X-RAY DIFFRACTION	52	CHAIN 'F' AND (RESID 91 THROUGH 102 )
53	X-RAY DIFFRACTION	53	CHAIN 'F' AND (RESID 103 THROUGH 119 )
54	X-RAY DIFFRACTION	54	CHAIN 'F' AND (RESID 120 THROUGH 148 )
55	X-RAY DIFFRACTION	55	CHAIN 'F' AND (RESID 149 THROUGH 161 )
56	X-RAY DIFFRACTION	56	CHAIN 'F' AND (RESID 162 THROUGH 171 )
57	X-RAY DIFFRACTION	57	CHAIN 'F' AND (RESID 172 THROUGH 185 )
58	X-RAY DIFFRACTION	58	CHAIN 'G' AND (RESID 3 THROUGH 12 )
59	X-RAY DIFFRACTION	59	CHAIN 'G' AND (RESID 13 THROUGH 30 )
60	X-RAY DIFFRACTION	60	CHAIN 'G' AND (RESID 31 THROUGH 60 )
61	X-RAY DIFFRACTION	61	CHAIN 'G' AND (RESID 61 THROUGH 74 )
62	X-RAY DIFFRACTION	62	CHAIN 'G' AND (RESID 75 THROUGH 90 )
63	X-RAY DIFFRACTION	63	CHAIN 'G' AND (RESID 91 THROUGH 102 )
64	X-RAY DIFFRACTION	64	CHAIN 'G' AND (RESID 103 THROUGH 119 )
65	X-RAY DIFFRACTION	65	CHAIN 'G' AND (RESID 120 THROUGH 131 )
66	X-RAY DIFFRACTION	66	CHAIN 'G' AND (RESID 132 THROUGH 148 )
67	X-RAY DIFFRACTION	67	CHAIN 'G' AND (RESID 149 THROUGH 161 )
68	X-RAY DIFFRACTION	68	CHAIN 'G' AND (RESID 162 THROUGH 171 )
69	X-RAY DIFFRACTION	69	CHAIN 'G' AND (RESID 172 THROUGH 185 )
70	X-RAY DIFFRACTION	70	CHAIN 'H' AND (RESID 3 THROUGH 12 )
71	X-RAY DIFFRACTION	71	CHAIN 'H' AND (RESID 13 THROUGH 60 )
72	X-RAY DIFFRACTION	72	CHAIN 'H' AND (RESID 61 THROUGH 74 )
73	X-RAY DIFFRACTION	73	CHAIN 'H' AND (RESID 75 THROUGH 137 )
74	X-RAY DIFFRACTION	74	CHAIN 'H' AND (RESID 138 THROUGH 170 )
75	X-RAY DIFFRACTION	75	CHAIN 'H' AND (RESID 171 THROUGH 185 )
76	X-RAY DIFFRACTION	76	CHAIN 'I' AND (RESID 3 THROUGH 12 )
77	X-RAY DIFFRACTION	77	CHAIN 'I' AND (RESID 13 THROUGH 60 )
78	X-RAY DIFFRACTION	78	CHAIN 'I' AND (RESID 61 THROUGH 74 )
79	X-RAY DIFFRACTION	79	CHAIN 'I' AND (RESID 75 THROUGH 114 )
80	X-RAY DIFFRACTION	80	CHAIN 'I' AND (RESID 115 THROUGH 131 )
81	X-RAY DIFFRACTION	81	CHAIN 'I' AND (RESID 132 THROUGH 170 )
82	X-RAY DIFFRACTION	82	CHAIN 'I' AND (RESID 171 THROUGH 185 )
83	X-RAY DIFFRACTION	83	CHAIN 'J' AND (RESID 3 THROUGH 12 )
84	X-RAY DIFFRACTION	84	CHAIN 'J' AND (RESID 13 THROUGH 30 )
85	X-RAY DIFFRACTION	85	CHAIN 'J' AND (RESID 31 THROUGH 60 )
86	X-RAY DIFFRACTION	86	CHAIN 'J' AND (RESID 61 THROUGH 74 )
87	X-RAY DIFFRACTION	87	CHAIN 'J' AND (RESID 75 THROUGH 90 )
88	X-RAY DIFFRACTION	88	CHAIN 'J' AND (RESID 91 THROUGH 102 )
89	X-RAY DIFFRACTION	89	CHAIN 'J' AND (RESID 103 THROUGH 131 )
90	X-RAY DIFFRACTION	90	CHAIN 'J' AND (RESID 132 THROUGH 154 )
91	X-RAY DIFFRACTION	91	CHAIN 'J' AND (RESID 155 THROUGH 171 )
92	X-RAY DIFFRACTION	92	CHAIN 'J' AND (RESID 172 THROUGH 185 )
93	X-RAY DIFFRACTION	93	CHAIN 'K' AND (RESID 3 THROUGH 30 )
94	X-RAY DIFFRACTION	94	CHAIN 'K' AND (RESID 31 THROUGH 60 )
95	X-RAY DIFFRACTION	95	CHAIN 'K' AND (RESID 61 THROUGH 73 )
96	X-RAY DIFFRACTION	96	CHAIN 'K' AND (RESID 74 THROUGH 132 )
97	X-RAY DIFFRACTION	97	CHAIN 'K' AND (RESID 133 THROUGH 171 )
98	X-RAY DIFFRACTION	98	CHAIN 'K' AND (RESID 172 THROUGH 185 )
99	X-RAY DIFFRACTION	99	CHAIN 'L' AND (RESID 2 THROUGH 11 )
100	X-RAY DIFFRACTION	100	CHAIN 'L' AND (RESID 12 THROUGH 44 )
101	X-RAY DIFFRACTION	101	CHAIN 'L' AND (RESID 45 THROUGH 60 )
102	X-RAY DIFFRACTION	102	CHAIN 'L' AND (RESID 61 THROUGH 75 )
103	X-RAY DIFFRACTION	103	CHAIN 'L' AND (RESID 76 THROUGH 90 )
104	X-RAY DIFFRACTION	104	CHAIN 'L' AND (RESID 91 THROUGH 102 )
105	X-RAY DIFFRACTION	105	CHAIN 'L' AND (RESID 103 THROUGH 119 )
106	X-RAY DIFFRACTION	106	CHAIN 'L' AND (RESID 120 THROUGH 137 )
107	X-RAY DIFFRACTION	107	CHAIN 'L' AND (RESID 138 THROUGH 161 )
108	X-RAY DIFFRACTION	108	CHAIN 'L' AND (RESID 162 THROUGH 170 )
109	X-RAY DIFFRACTION	109	CHAIN 'L' AND (RESID 171 THROUGH 185 )