PDB-2x3y: Crystal structure of GmhA from Burkholderia pseudomallei

ID or keywords:

Entry

Database: PDB / ID: 2x3y

Title

Crystal structure of GmhA from Burkholderia pseudomallei

Components

PHOSPHOHEPTOSE ISOMERASE

Keywords

ISOMERASE / CAPSULE BIOGENESIS/DEGRADATION / CAPSULE / CARBOHYDRATE METABOLISM

Function / homology

Function and homology information

D-sedoheptulose-7-phosphate isomerase / D-sedoheptulose 7-phosphate isomerase activity / D-glycero-D-manno-heptose 7-phosphate biosynthetic process / capsule polysaccharide biosynthetic process / carbohydrate derivative binding / zinc ion binding / cytoplasm
Similarity search - Function

Biological species

BURKHOLDERIA PSEUDOMALLEI (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.4 Å

Authors

Harmer, N.J.

Citation

Journal: J.Mol.Biol. / Year: 2010
Title: The Structure of Sedoheptulose-7-Phosphate Isomerase from Burkholderia Pseudomallei Reveals a Zinc Binding Site at the Heart of the Active Site.
Authors: Harmer, N.J.

History

Deposition	Jan 28, 2010	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	May 19, 2010	Provider: repository / Type: Initial release
Revision 1.1	May 7, 2011	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Version format compliance
Revision 1.3	Mar 7, 2018	Group: Source and taxonomy / Category: entity_src_gen Item: _entity_src_gen.pdbx_host_org_ncbi_taxonomy_id / _entity_src_gen.pdbx_host_org_scientific_name ..._entity_src_gen.pdbx_host_org_ncbi_taxonomy_id / _entity_src_gen.pdbx_host_org_scientific_name / _entity_src_gen.pdbx_host_org_strain / _entity_src_gen.pdbx_host_org_variant
Revision 1.4	May 8, 2019	Group: Data collection / Experimental preparation / Category: exptl_crystal_grow / struct_biol / Item: _exptl_crystal_grow.method
Revision 1.5	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

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Related structure data

Related structure data	2xblC 1tk9S 2x3z PDB Unreleased entry S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5lu7-d 5lu6-d 1tk9-d 3mof-1 4gmm-d 5lu5-d 4gmu-d 5fh2-d 4czt-1 3i2i-d 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

Deposited unit

A: PHOSPHOHEPTOSE ISOMERASE

B: PHOSPHOHEPTOSE ISOMERASE

C: PHOSPHOHEPTOSE ISOMERASE

D: PHOSPHOHEPTOSE ISOMERASE

E: PHOSPHOHEPTOSE ISOMERASE

F: PHOSPHOHEPTOSE ISOMERASE

G: PHOSPHOHEPTOSE ISOMERASE

H: PHOSPHOHEPTOSE ISOMERASE

hetero molecules

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

1

A: PHOSPHOHEPTOSE ISOMERASE

B: PHOSPHOHEPTOSE ISOMERASE

C: PHOSPHOHEPTOSE ISOMERASE

D: PHOSPHOHEPTOSE ISOMERASE

hetero molecules

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

2

E: PHOSPHOHEPTOSE ISOMERASE

F: PHOSPHOHEPTOSE ISOMERASE

G: PHOSPHOHEPTOSE ISOMERASE

H: PHOSPHOHEPTOSE ISOMERASE

hetero molecules

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

Unit cell

Length a, b, c (Å)	47.095, 69.091, 128.148
Angle α, β, γ (deg.)	98.35, 89.96, 104.19
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details
1	1	1	CHAIN A AND RESID 5:16
2	1	1	CHAIN B AND RESID 5:16
3	1	1	CHAIN C AND RESID 5:14
4	1	1	CHAIN D AND RESID 5:16
5	1	1	CHAIN E AND RESID 5:16
6	1	1	CHAIN F AND RESID 8:14
7	1	1	CHAIN G AND RESID 5:16
8	1	1	CHAIN H AND RESID 5:16
1	1	2	CHAIN A AND RESID 19:27
2	1	2	CHAIN B AND RESID 19:26
3	1	2	CHAIN C AND RESID 19:26
4	1	2	CHAIN D AND RESID 19:27
5	1	2	CHAIN E AND RESID 19:27
6	1	2	CHAIN F AND RESID 19:26
7	1	2	CHAIN G AND RESID 19:26
8	1	2	CHAIN H AND RESID 19:27
1	1	3	CHAIN A AND RESID 29:33
2	1	3	CHAIN B AND RESID 29:33
3	1	3	CHAIN C AND RESID 29:33
4	1	3	CHAIN D AND RESID 29:33
5	1	3	CHAIN E AND RESID 29:33
6	1	3	CHAIN F AND RESID 29:33
7	1	3	CHAIN G AND RESID 29:33
8	1	3	CHAIN H AND RESID 29:33
1	1	4	CHAIN A AND RESID 35:60
2	1	4	CHAIN B AND RESID 35:60
3	1	4	CHAIN C AND RESID 35:60
4	1	4	CHAIN D AND RESID 35:60
5	1	4	CHAIN E AND RESID 35:60
6	1	4	CHAIN F AND RESID 35:60
7	1	4	CHAIN G AND RESID 35:60
8	1	4	CHAIN H AND RESID 35:60
1	1	5	CHAIN A AND RESID 62:100
2	1	5	CHAIN B AND RESID 62:100
3	1	5	CHAIN C AND RESID 62:100
4	1	5	CHAIN D AND RESID 62:100
5	1	5	CHAIN E AND RESID 62:100
6	1	5	CHAIN F AND (RESID 62:71 OR RESID 73:100)
7	1	5	CHAIN G AND RESID 62:100
8	1	5	CHAIN H AND RESID 62:100
1	1	6	CHAIN A AND RESID 102:109
2	1	6	CHAIN B AND RESID 102:111
3	1	6	CHAIN C AND RESID 102:111
4	1	6	CHAIN D AND RESID 102:111
5	1	6	CHAIN E AND RESID 102:111
6	1	6	CHAIN F AND (RESID 102:106 OR RESID 108:111)
7	1	6	CHAIN G AND RESID 102:111
8	1	6	CHAIN H AND (RESID 102:106 OR RESID 108:111)
1	1	7	CHAIN A AND RESID 113:151
2	1	7	CHAIN B AND (RESID 113:135 OR RESID 137:154)
3	1	7	CHAIN C AND RESID 113:154
4	1	7	CHAIN D AND (RESID 113:135 OR RESID 137:154)
5	1	7	CHAIN E AND RESID 113:154
6	1	7	CHAIN F AND RESID 113:154
7	1	7	CHAIN G AND RESID 113:154
8	1	7	CHAIN H AND RESID 113:154
1	1	8	CHAIN A AND RESID 159:170
2	1	8	CHAIN B AND RESID 159:170
3	1	8	CHAIN C AND RESID 158:170
4	1	8	CHAIN D AND RESID 158:170
5	1	8	CHAIN E AND RESID 158:170
6	1	8	CHAIN F AND RESID 158:170
7	1	8	CHAIN G AND RESID 159:170
8	1	8	CHAIN H AND RESID 158:170
1	1	9	CHAIN A AND RESID 172:185
2	1	9	CHAIN B AND RESID 172:185
3	1	9	CHAIN C AND RESID 172:185
4	1	9	CHAIN D AND RESID 172:185
5	1	9	CHAIN E AND RESID 172:185
6	1	9	CHAIN F AND RESID 172:185
7	1	9	CHAIN G AND RESID 172:185
8	1	9	CHAIN H AND RESID 172:185
1	1	10	CHAIN A AND RESID 187:195
2	1	10	CHAIN B AND RESID 187:195
3	1	10	CHAIN C AND RESID 187:195
4	1	10	CHAIN D AND RESID 187:195
5	1	10	CHAIN E AND RESID 187:195
6	1	10	CHAIN F AND RESID 187:195
7	1	10	CHAIN G AND RESID 187:195
8	1	10	CHAIN H AND RESID 187:195

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10

#1: Protein	PHOSPHOHEPTOSE ISOMERASE / SEDOHEPTULOSE 7-PHOSPHATE ISOMERASE / GMHA Mass: 23393.502 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) BURKHOLDERIA PSEUDOMALLEI (bacteria) / Strain: K96243 / Plasmid: PNIC28 / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Rosetta References: UniProt: Q93UJ2, Isomerases; Intramolecular oxidoreductases; Interconverting aldoses and ketoses, and related compounds
#2: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Zn
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 596 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.14 Å³/Da / Density % sol: 42.6 % / Description: NONE
Crystal grow	Method: microbatch / pH: 7 Details: 0.1 M SODIUM MALONATE PH 7.0, 10 % (W/V) PEG 3350. MICROBATCH METHOD

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.97
Detector	Type: ADSC CCD / Detector: CCD / Date: Jun 20, 2008 / Details: MIRRORS
Radiation	Monochromator: DOUBLE CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97 Å / Relative weight: 1
Reflection	Resolution: 2.4→45.6 Å / Num. obs: 56237 / % possible obs: 92.9 % / Observed criterion σ(I): 2 / Redundancy: 3.6 % / B_iso Wilson estimate: 28.56 Å² / R_merge(I) obs: 0.13 / Net I/σ(I): 11.4
Reflection shell	Resolution: 2.4→2.53 Å / Redundancy: 3.7 % / R_merge(I) obs: 0.72 / Mean I/σ(I) obs: 2.1 / % possible all: 93.1

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1TK9

1tk9

Resolution: 2.4→45.627 Å / SU ML: 0.36 / σ(F): 0.01 / Phase error: 26.26 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.245	1789	3.4 %
R_work	0.189	-	-
obs	0.1909	52658	86.96 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 47.959 Å² / k_sol: 0.316 e/Å³

Displacement parameters

B_iso mean: 38.14 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-11.1591 Å²	-4.621 Å²	-0.7292 Å²
2-	-	15.408 Å²	3.9182 Å²
3-	-	-	-4.2488 Å²

Refinement step

Cycle: LAST / Resolution: 2.4→45.627 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11420	0	8	596	12024

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	11589
X-RAY DIFFRACTION	f_angle_d	0.955	15662
X-RAY DIFFRACTION	f_dihedral_angle_d	16.617	4156
X-RAY DIFFRACTION	f_chiral_restr	0.07	1826
X-RAY DIFFRACTION	f_plane_restr	0.004	2057

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	92	X-RAY DIFFRACTION	POSITIONAL
1	2	B	92	X-RAY DIFFRACTION	POSITIONAL	0.052
1	3	C	78	X-RAY DIFFRACTION	POSITIONAL	0.048
1	4	D	92	X-RAY DIFFRACTION	POSITIONAL	0.043
1	5	E	92	X-RAY DIFFRACTION	POSITIONAL	0.045
1	6	F	54	X-RAY DIFFRACTION	POSITIONAL	0.046
1	7	G	92	X-RAY DIFFRACTION	POSITIONAL	0.053
1	8	H	92	X-RAY DIFFRACTION	POSITIONAL	0.042
2	1	A	54	X-RAY DIFFRACTION	POSITIONAL
2	2	B	54	X-RAY DIFFRACTION	POSITIONAL	0.044
2	3	C	54	X-RAY DIFFRACTION	POSITIONAL	0.036
2	4	D	63	X-RAY DIFFRACTION	POSITIONAL	0.048
2	5	E	63	X-RAY DIFFRACTION	POSITIONAL	0.042
2	6	F	54	X-RAY DIFFRACTION	POSITIONAL	0.036
2	7	G	54	X-RAY DIFFRACTION	POSITIONAL	0.041
2	8	H	63	X-RAY DIFFRACTION	POSITIONAL	0.03
3	1	A	35	X-RAY DIFFRACTION	POSITIONAL
3	2	B	35	X-RAY DIFFRACTION	POSITIONAL	0.035
3	3	C	35	X-RAY DIFFRACTION	POSITIONAL	0.032
3	4	D	35	X-RAY DIFFRACTION	POSITIONAL	0.035
3	5	E	35	X-RAY DIFFRACTION	POSITIONAL	0.033
3	6	F	35	X-RAY DIFFRACTION	POSITIONAL	0.03
3	7	G	35	X-RAY DIFFRACTION	POSITIONAL	0.032
3	8	H	35	X-RAY DIFFRACTION	POSITIONAL	0.024
4	1	A	162	X-RAY DIFFRACTION	POSITIONAL
4	2	B	162	X-RAY DIFFRACTION	POSITIONAL	0.042
4	3	C	162	X-RAY DIFFRACTION	POSITIONAL	0.035
4	4	D	162	X-RAY DIFFRACTION	POSITIONAL	0.04
4	5	E	162	X-RAY DIFFRACTION	POSITIONAL	0.041
4	6	F	162	X-RAY DIFFRACTION	POSITIONAL	0.039
4	7	G	162	X-RAY DIFFRACTION	POSITIONAL	0.036
4	8	H	162	X-RAY DIFFRACTION	POSITIONAL	0.031
5	1	A	289	X-RAY DIFFRACTION	POSITIONAL
5	2	B	289	X-RAY DIFFRACTION	POSITIONAL	0.042
5	3	C	289	X-RAY DIFFRACTION	POSITIONAL	0.039
5	4	D	289	X-RAY DIFFRACTION	POSITIONAL	0.04
5	5	E	289	X-RAY DIFFRACTION	POSITIONAL	0.04
5	6	F	278	X-RAY DIFFRACTION	POSITIONAL	0.04
5	7	G	289	X-RAY DIFFRACTION	POSITIONAL	0.042
5	8	H	289	X-RAY DIFFRACTION	POSITIONAL	0.031
6	1	A	70	X-RAY DIFFRACTION	POSITIONAL
6	2	B	70	X-RAY DIFFRACTION	POSITIONAL	0.093
6	3	C	70	X-RAY DIFFRACTION	POSITIONAL	0.043
6	4	D	70	X-RAY DIFFRACTION	POSITIONAL	0.05
6	5	E	70	X-RAY DIFFRACTION	POSITIONAL	0.047
6	6	F	59	X-RAY DIFFRACTION	POSITIONAL	0.041
6	7	G	70	X-RAY DIFFRACTION	POSITIONAL	0.05
6	8	H	59	X-RAY DIFFRACTION	POSITIONAL	0.095
7	1	A	265	X-RAY DIFFRACTION	POSITIONAL
7	2	B	265	X-RAY DIFFRACTION	POSITIONAL	0.044
7	3	C	276	X-RAY DIFFRACTION	POSITIONAL	0.042
7	4	D	265	X-RAY DIFFRACTION	POSITIONAL	0.04
7	5	E	276	X-RAY DIFFRACTION	POSITIONAL	0.042
7	6	F	276	X-RAY DIFFRACTION	POSITIONAL	0.038
7	7	G	276	X-RAY DIFFRACTION	POSITIONAL	0.041
7	8	H	276	X-RAY DIFFRACTION	POSITIONAL	0.032
8	1	A	88	X-RAY DIFFRACTION	POSITIONAL
8	2	B	88	X-RAY DIFFRACTION	POSITIONAL	0.045
8	3	C	88	X-RAY DIFFRACTION	POSITIONAL	0.051
8	4	D	88	X-RAY DIFFRACTION	POSITIONAL	0.044
8	5	E	88	X-RAY DIFFRACTION	POSITIONAL	0.044
8	6	F	88	X-RAY DIFFRACTION	POSITIONAL	0.05
8	7	G	88	X-RAY DIFFRACTION	POSITIONAL	0.044
8	8	H	88	X-RAY DIFFRACTION	POSITIONAL	0.036
9	1	A	108	X-RAY DIFFRACTION	POSITIONAL
9	2	B	108	X-RAY DIFFRACTION	POSITIONAL	0.048
9	3	C	108	X-RAY DIFFRACTION	POSITIONAL	0.042
9	4	D	108	X-RAY DIFFRACTION	POSITIONAL	0.048
9	5	E	108	X-RAY DIFFRACTION	POSITIONAL	0.046
9	6	F	108	X-RAY DIFFRACTION	POSITIONAL	0.04
9	7	G	108	X-RAY DIFFRACTION	POSITIONAL	0.044
9	8	H	108	X-RAY DIFFRACTION	POSITIONAL	0.035
10	1	A	67	X-RAY DIFFRACTION	POSITIONAL
10	2	B	67	X-RAY DIFFRACTION	POSITIONAL	0.042
10	3	C	67	X-RAY DIFFRACTION	POSITIONAL	0.03
10	4	D	67	X-RAY DIFFRACTION	POSITIONAL	0.036
10	5	E	67	X-RAY DIFFRACTION	POSITIONAL	0.036
10	6	F	67	X-RAY DIFFRACTION	POSITIONAL	0.032
10	7	G	67	X-RAY DIFFRACTION	POSITIONAL	0.04
10	8	H	67	X-RAY DIFFRACTION	POSITIONAL	0.029

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 (%)
2.4001-2.4859	0.3707	157	0.2557	4606	X-RAY DIFFRACTION	78
2.4859-2.5854	0.2978	166	0.2425	4630	X-RAY DIFFRACTION	81
2.5854-2.703	0.2885	175	0.2169	4862	X-RAY DIFFRACTION	83
2.703-2.8455	0.2962	164	0.2184	5071	X-RAY DIFFRACTION	86
2.8455-3.0238	0.2695	183	0.2039	5145	X-RAY DIFFRACTION	88
3.0238-3.2572	0.2621	180	0.1877	5231	X-RAY DIFFRACTION	89
3.2572-3.5849	0.2291	184	0.1811	5296	X-RAY DIFFRACTION	90
3.5849-4.1033	0.2141	195	0.1619	5327	X-RAY DIFFRACTION	91
4.1033-5.1686	0.1893	183	0.1391	5346	X-RAY DIFFRACTION	91
5.1686-45.6354	0.2085	202	0.1711	5355	X-RAY DIFFRACTION	92

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	0.1461	-0.1779	-0.0547	0.6862	0.0908	0.0559	-0.0061	0.1323	-0.2879	0.4662	0.1463	-0.3445	0.0554	0.0331	-0.118	0.31	-0.0912	0.0838	0.1465	-0.2169	0.394	-36.5069	36.7207	-17.7429
2	0.436	0.5027	0.6293	3.5198	1.5057	1.2116	-0.1024	0.0664	0.0135	0.0152	0.1261	-0.0313	-0.0652	0.1673	0.103	0.2843	-0.0154	0.021	0.1355	-0.0854	0.096	-37.9591	51.3033	-22.5561
3	1.2498	-0.7595	0.8255	1.7101	0.7826	2.3803	-0.378	-0.0103	0.1316	0.0463	0.3001	-0.2497	-0.4467	-0.0656	0.0412	0.2709	0.0587	-0.0111	0.0616	0.0175	0.0627	-36.7329	65.1422	-24.4346
4	3.0675	2.9543	1.1724	3.5818	0.8597	0.6946	-0.4879	0.1679	0.3085	-0.0244	0.1993	0.4038	-0.7255	0.164	0.2114	0.4925	-0.0181	0.006	0.0462	0.0189	0.0766	-37.2748	74.8005	-26.3428
5	1.2403	-0.9639	1.2657	4.3964	-0.6405	1.5525	-0.3232	-0.0832	0.4955	-0.1852	-0.0336	0.4657	-0.6268	-0.0394	0.4873	0.4903	0.0726	-0.0766	0.1241	-0.0652	0.1402	-38.6383	81.5397	-20.4499
6	0.803	-0.1381	-0.293	0.5387	-0.8333	1.8108	0.2523	0.2821	0.0474	0.243	-0.2028	-0.0905	-0.8506	-0.1791	-0.1753	0.554	0.1687	0.0306	0.0686	0.0175	0.0237	-39.6362	81.4344	-5.1
7	0.4718	0.2985	-0.25	0.4049	-0.4693	1.6012	-0.0997	0.0951	-0.03	0.1947	0.1557	-0.0832	-0.7036	-0.1844	-0.1012	0.4594	0.0745	0.0154	0.0805	0.0043	0.0383	-35.798	74.0525	0.9434
8	2.2257	-0.3587	2.0922	0.0636	-0.3398	1.9692	0.2374	-0.2229	-0.0046	-0.1469	0.1144	0.0929	-0.142	-0.606	-0.3887	0.4419	0.3462	0.0637	0.4961	0.0942	0.2479	-57.4195	70.9745	5.9137
9	0.7197	-0.3992	-0.2595	1.1626	0.1963	2.2038	-0.0511	0.1556	0.026	-0.0702	0.0691	0.2158	-1.1022	-1.0213	-0.0544	0.4909	0.3655	0.0036	0.3897	-0.0205	0.0629	-49.6006	78.8552	-4.0414
10	3.9843	-1.4347	3.1949	0.8081	-1.7682	3.8708	0.2598	0.5268	-0.1214	0.1596	0.1213	0.1293	0.2307	0.0474	-0.5653	0.5253	0.6367	0.1209	0.8834	0.3459	0.4676	-54.2928	76.0362	-16.2202
11	0.5464	-0.1722	-0.1141	0.8864	-1.2969	2.2351	0.1244	0.2056	0.1436	0.1729	-0.0308	0.0958	-0.7933	-0.1894	0.2013	0.3903	0.115	-0.0078	0.051	0.0388	0.0698	-37.9347	74.8292	-13.4381
12	2.4917	-1.5231	0.1711	7.0996	-4.1207	2.6519	0.1734	-0.1498	0.1583	0.4382	-0.1243	-0.1081	0.5149	-0.0676	-0.0938	0.4012	-0.0483	-0.0472	0.3858	0.1055	0.1146	-27.2046	84.1269	-20.8271
13	0.5764	-0.145	0.195	0.1333	-0.1677	0.2481	-0.1024	-0.1594	0.0605	-0.0825	0.2542	-0.0989	-0.465	0.1521	0.0186	0.2752	-0.0818	-0.016	0.2216	0.0366	0.088	-28.0451	72.0931	-21.4982
14	0.9019	-0.7021	0.0227	2.5938	-0.4702	1.7929	-0.035	0.1009	0.0296	-0.1746	0.1394	0.3568	0.2353	-0.0063	-0.105	0.2845	-0.0938	0.0278	0.1736	-0.0045	0.0848	-27.8419	57.8398	-22.663
15	2.1436	-1.5632	0.6907	1.1646	-0.3254	1.6529	-0.0813	0.1354	-0.3553	-0.4847	0.1581	0.1405	-0.2381	0.1004	-0.0567	0.3819	-0.0722	-0.0235	0.0857	0.005	0.1776	-26.0993	48.6809	-20.1625
16	2.8936	0.0982	-0.0698	0.244	0.3898	0.6427	-0.0672	-0.1314	-0.6012	-0.5856	-0.0026	0.2095	-0.0072	0.0497	-0.0066	0.2662	0.0629	0.008	0.0844	0.0316	0.1283	-30.7782	46.0389	-14.6304
17	0.909	0.004	0.3723	0.0558	-0.1514	0.9652	-0.1535	0.0723	0.0616	0.0441	0.1496	0.0187	-0.2797	-0.0248	0.0291	0.1168	0.0399	-0.0242	0.0233	-0.0284	0.0464	-38.914	53.727	-1.1721
18	1.2897	-0.5983	-0.4814	1.2288	-0.0955	0.32	0.1497	-0.0719	0.1438	0.1368	0.0402	-0.2543	-0.0298	0.1916	-0.1534	0.3708	-0.0848	0.027	0.1635	-0.0763	0.087	-23.8812	59.7465	14.788
19	0.7109	0.3476	0.842	1.6504	-0.2357	1.5172	-0.1649	0.1089	-0.0761	-0.0418	0.0078	-0.3837	-0.0799	0.2285	0.0195	0.0198	0.0463	-0.0137	0.0144	0.0003	0.0574	-25.3751	51.7894	0.9465
20	0.9792	0.2875	-0.1322	2.9223	-1.9649	2.4516	-0.1263	-0.2671	-0.267	-0.1852	-0.1362	-0.0918	0.4736	0.6659	0.2468	0.1581	0.1178	-0.0292	0.1733	-0.0416	0.1716	-19.1369	47.9732	-5.6653
21	0.1613	0.0891	0.005	0.1349	-0.0971	0.4227	-0.0285	0.0191	-0.1117	0.1263	0.0144	0.0825	-0.1799	-0.1628	0.0654	0.181	0.0413	-0.003	-0.0266	-0.0171	0.073	-33.4234	55.9654	-12.4542
22	0.6544	0.0179	0.3483	0.2027	0.1054	0.2337	-0.3204	-0.6426	-0.121	-0.0019	0.1687	0.0109	-0.1327	0.5438	0.1277	0.5164	0.1309	0.1904	0.7538	0.1237	0.105	-41.6772	52.5273	37.4382
23	3.3409	0.6809	-2.3916	1.3381	-0.5385	1.7827	-0.4808	0.1649	-0.0169	0.0683	0.427	0.0899	-0.1358	0.4089	0.1167	0.4779	0.1919	0.1018	0.6377	-0.0081	0.1066	-43.1784	65.8247	38.7565
24	0.6861	0.5868	-0.1547	4.084	-1.9713	0.9787	0.3029	-0.5504	-0.0514	-0.4989	-0.3941	-0.036	-1.3146	-0.1291	0.2086	0.8107	0.1206	0.0946	0.8019	0.0081	0.0565	-42.408	76.159	40.1266
25	0.9234	-0.2277	-0.8823	0.0574	0.2089	0.8843	0.2775	-0.4155	0.1782	-0.0343	-0.1438	-0.0145	-0.3285	-0.0194	0.0161	1.051	0.3048	-0.0428	0.4738	-0.155	-0.0045	-41.3494	82.9451	34.4341
26	0.1042	0.1803	0.1973	0.3839	-0.0427	1.7883	0.1105	0.0645	-0.0038	-0.1245	-0.0965	0.1043	-0.8584	-0.4868	-0.0845	0.5033	0.1991	-0.0079	0.1208	-0.0103	0.0324	-43.0895	77.2251	15.2895
27	1.7707	0.2464	1.0028	0.2491	0.3853	1.6297	0.125	0.6851	-0.2268	0.2289	-0.1911	-0.1022	-0.5384	0.7356	0.103	0.7187	-0.0676	-0.0964	0.5946	-0.0733	0.1589	-22.3718	71.4992	7.5208
28	0.8912	0.1549	0.0221	0.062	0.2796	2.7705	0.0776	-0.026	-0.2099	-0.0931	-0.0433	0.0131	-0.7798	0.2467	-0.1025	0.552	-0.0629	0.0266	0.2178	-0.0437	-0.0114	-30.0935	78.9268	16.2293
29	1.4676	0.4923	-0.8522	1.0952	-0.2927	1.1999	0.0852	-0.6345	0.3533	0.117	-0.0335	0.0865	-0.7346	0.802	-0.0816	0.4989	-0.0711	-0.0121	0.2083	-0.0222	0.1113	-30.508	80.2062	24.5797
30	3.9917	0.5823	2.4103	1.1411	0.3783	1.4571	0.3634	-0.3631	0.1797	-0.6872	0.292	-0.1243	-1.5341	1.5612	-0.653	0.7023	-0.1062	0.1261	0.4813	-0.2246	0.0962	-27.8919	83.3903	27.7837
31	0.3171	-0.2422	-0.0561	0.4171	-0.1185	0.1503	-0.0699	-0.0224	-0.1352	0.3859	0.0307	0.0522	-0.7577	0.1105	-0.255	0.5775	0.1025	0.0893	0.2012	-0.0644	0.0056	-43.2869	74.7817	27.579
32	0.0483	0.0002	0.0176	0.1595	-0.1963	0.2481	0.0261	-0.1989	0.1413	-0.1159	0.0801	-0.0912	0.0089	0.2762	-0.067	0.8736	0.223	0.1116	0.8261	0.1386	0.4425	-52.9901	85.2188	34.6427
33	1.73	0.5485	-0.7809	0.3297	-0.3716	0.4493	-0.1676	-0.1408	0.1518	-0.1352	0.0682	-0.0184	-0.1232	-0.013	-0.0324	0.5603	0.3567	0.0611	0.4956	-0.0574	0.0811	-51.7843	74.8073	34.594
34	0.7651	-0.3192	-0.3387	0.9187	0.9073	1.3816	-0.0464	-0.2154	0.1279	0.2142	0.3278	-0.023	0.1806	-0.2591	-0.1788	0.4885	0.1461	0.2289	0.8729	-0.0822	0.1728	-51.5631	64.7097	37.4586
35	0.4692	1.0059	-0.1453	2.2103	-0.3513	0.096	0.0397	-0.5056	0.0597	0.6286	-0.2239	0.2556	-0.0803	-0.2999	0.0517	0.5441	0.0609	0.1932	0.7052	-0.0031	0.1485	-53.1328	53.0563	36.2971
36	3.2921	2.1437	-1.8907	1.4478	-1.0341	1.8296	0.0775	-0.5679	-0.0789	0.6843	-0.1121	0.1986	-0.3272	0.0467	-0.045	0.4436	0.1424	0.0782	0.2972	0.075	0.1223	-48.5479	46.3547	29.6589
37	0.6574	-0.1425	-0.129	0.4259	-0.0652	1.0296	-0.1087	-0.1827	0.034	0.1008	0.0403	-0.0988	0.0091	0.1101	0.0867	0.1172	0.0703	-0.0114	0.115	0.0054	0.0527	-40.5078	53.9734	15.7157
38	1.0494	-1.2031	0.5158	1.732	-0.4213	0.9336	0.0479	-0.0761	-0.1442	0.0664	0.0278	0.2333	-0.1182	-0.3778	0.0131	0.3203	0.0814	-0.0184	0.3073	-0.0323	0.1778	-55.7478	59.2193	0.2364
39	0.865	-0.6043	0.3127	0.9351	0.6311	2.7921	-0.151	-0.3377	-0.2966	0.1336	0.0436	0.3456	0.137	-0.689	0.0442	0.0681	0.0436	0.0306	0.2519	-0.0077	0.154	-53.9974	51.6714	13.6128
40	1.5389	-0.4974	-0.3326	1.2446	0.1861	0.0897	-0.1337	-0.0462	-0.1726	0.1381	-0.1307	0.0474	0.1992	0.0387	0.2303	0.2728	0.0105	0.0521	0.4781	0.1027	0.3988	-60.1353	48.0393	20.5649
41	1.4755	-0.4358	0.224	0.5507	-0.1271	0.0938	-0.1425	-0.3666	0.0835	0.3376	0.1457	0.0193	-0.0837	-0.237	-0.0146	0.2517	0.1012	0.0446	0.2631	0.0139	0.0196	-46.0925	56.3764	26.9408
42	1.0999	-0.8248	-0.5976	3.0584	2.4264	1.9287	0.0883	0.0429	-0.5443	-0.3118	-0.0607	0.1487	0.5253	0.1592	-0.079	1.198	0.3779	-0.181	0.5661	-0.0739	0.4985	-5.0631	62.8722	-34.0765
43	2.4008	-1.1762	1.3611	0.7275	-1.0312	1.6505	0.0305	-0.0848	-0.4717	-0.0193	0.0624	0.1502	0.4797	0.2417	-0.112	0.425	0.2611	-0.0095	0.1363	0.0022	0.1183	-6.3442	73.2587	-29.9324
44	0.4019	-0.5997	0.0904	1.992	-0.2437	1.1878	0.216	0.1674	-0.0406	0.0963	0.0923	-0.0424	0.031	0.183	0.1373	0.3433	0.2896	-0.0492	0.3442	0.0626	0.1455	-5.431	85.8298	-23.7874
45	1.472	0.0787	0.5543	0.2352	0.1365	0.32	-0.155	-0.0912	0.4581	0.1534	-0.056	-0.1231	-0.0403	0.1121	0.1344	0.3141	0.0585	0.0013	0.057	-0.0164	0.2985	-6.5568	97.9621	-24.2655
46	0.1639	-0.0793	-0.0897	0.4071	0.0649	0.0511	-0.0643	0.0371	-0.006	0.007	-0.0635	0.1478	-0.0278	-0.082	0.0364	0.19	0.1124	0.0492	-0.2375	-0.1972	0.0656	-13.0498	102.2483	-38.3853
47	0.9509	-0.1288	-0.0102	0.603	0.268	0.5504	-0.0352	0.0271	-0.0043	0.0019	0.0342	0.1652	0.0307	0.2418	0.0315	0.1594	0.0724	0.028	0.1297	-0.0493	0.0837	-18.9499	96.1727	-44.3039
48	1.3756	1.2087	1.0442	1.5107	1.0285	1.5051	-0.0927	0.5915	-0.1403	-0.1771	0.4285	-0.262	-0.1233	0.7768	-0.3578	0.1705	0.0769	0.0523	0.5457	-0.05	0.054	-1.8069	98.1206	-58.6164
49	0.8032	-0.5322	-0.239	1.8991	-0.337	1.9936	-0.1053	0.102	0.113	-0.045	-0.0074	-0.2596	0.0406	0.5258	0.0791	0.1043	0.0168	0.0285	0.1567	0.0136	0.0912	-3.6327	101.1054	-43.675
50	2.5909	-0.5343	0.813	0.2405	-0.2559	0.5266	-0.1745	0.2668	0.2566	0.1794	-0.2336	-0.7372	-0.3837	0.8028	0.2635	0.1257	-0.0127	-0.0051	0.1899	-0.0285	0.3638	2.4938	102.4107	-36.0186
51	0.5259	0.026	-0.128	-0.0007	0.0047	0.5092	-0.0581	-0.1896	0.0411	-0.0066	0.0543	-0.0555	0.1632	0.0883	0.0866	0.2001	0.0765	0.0001	0.0788	-0.0537	0.0843	-11.6143	92.6218	-32.3715
52	0.2707	-0.239	0.0757	0.7033	-0.3287	0.161	-0.1663	-0.154	-0.0086	0.2446	0.3167	0.1472	0.1518	-0.2261	-0.031	0.3226	0.097	-0.0263	0.1597	0.068	0.0982	-16.422	92.5697	-21.4632
53	0.8402	-0.5554	0.0059	3.1411	-0.4936	0.3766	0.0021	0.1059	0.0357	0.1149	0.181	0.2295	0.2206	0.0549	-0.0204	0.4174	0.0511	0.0981	0.0874	0.0599	0.2357	-14.3587	79.0266	-23.6269
54	0.775	2.0028	0.9237	6.0849	3.2972	2.2438	0.1462	-0.015	-0.3157	-0.8239	-0.1691	0.2062	0.9554	0.0268	-0.1249	0.7346	0.0734	-0.1207	0.0238	-0.0246	0.1955	-15.3929	69.3194	-26.3233
55	0.0959	0.4242	-0.0094	1.872	-0.0428	0.0016	0.0889	0.0286	-0.1187	-0.6802	-0.0953	0.1022	0.3731	0.0256	-0.0002	0.967	0.1304	-0.0481	-0.1048	-0.09	0.1114	-16.2226	64.9687	-33.5195
56	0.1492	-0.4439	-0.1908	1.3373	0.5941	1.1839	0.0212	0.0321	-0.1717	0.0109	0.0311	-0.0671	1.1507	0.2262	-0.0958	0.6873	0.2177	0.0467	-0.161	-0.1584	0.0585	-17.1084	70.778	-47.8664
57	0.5532	0.3129	0.1394	0.2127	0.1736	0.9991	0.0448	0.1501	-0.234	-0.0527	0.0697	-0.0845	0.766	0.3396	-0.1381	0.5209	0.1911	0.0082	0.1696	-0.0579	0.0539	-13.2439	79.7556	-50.951
58	2.2482	0.8532	-1.5178	3.1068	-1.0248	1.785	0.0509	0.5243	0.0484	-0.3433	-0.0759	-0.2708	0.4399	-0.5678	0.0894	0.5382	-0.0179	0.0585	0.3957	0.0521	0.1315	-35.2351	84.1059	-54.9209
59	0.0965	-0.0476	0.0133	0.8031	-1.0553	1.4013	0.143	-0.0328	0.0558	-0.2162	-0.0028	0.0703	0.9725	-0.1938	-0.1496	0.5142	-0.0749	-0.0492	0.0084	-0.0984	0.0281	-27.4223	73.3558	-47.1582
60	1.9629	1.2494	-0.0288	7.5822	-0.3957	0.0214	0.0423	-0.2455	-0.0757	-0.6465	0.3493	-0.099	0.1692	-0.0464	-0.2705	0.6223	-0.3388	-0.0179	0.3463	0.1358	0.3411	-32.1879	69.3744	-38.5014
61	0.2	-0.0522	-0.1122	0.706	0.447	0.3954	-0.092	0.0583	-0.0481	0.1507	0.0584	0.1324	0.52	0.0085	-0.0115	0.5552	0.0522	-0.0219	0.0145	-0.0234	0.1081	-15.2639	74.4174	-37.59
62	1.2728	-0.64	-0.2942	1.0469	0.1377	0.1463	-0.2732	-0.0258	-0.1125	-0.0049	0.3026	0.0556	0.1049	0.3172	-0.0803	0.4669	0.0216	0.0657	0.8539	0.1474	0.0755	-30.4613	81.8966	-84.642
63	1.6193	0.1975	-0.0516	0.147	0.0792	0.4704	-0.3225	0.2067	0.089	0.1123	0.1952	0.0573	0.2454	0.5146	0.1654	0.293	-0.0425	-0.0637	0.347	-0.0154	0.0537	-29.2464	91.2687	-83.5169
64	0.1152	0.1057	0.3803	0.2307	0.5804	1.6589	-0.1154	0.1529	0.0387	0.0342	0.2594	-0.1817	0.1046	-0.2782	-0.0534	0.2753	-0.0784	-0.0315	0.3467	-0.0049	0.1587	-29.4286	100.9068	-82.0932
65	0.9463	-0.4813	-1.0568	2.6295	1.2213	1.3788	0.1768	0.2981	-0.0021	-0.6032	-0.0113	0.0218	0.2046	-0.4834	-0.2547	0.3898	-0.0419	-0.1307	0.4998	0.1205	0.0741	-30.9792	111.2882	-77.7863
66	2.0269	-2.09	-1.1538	2.5683	0.3874	2.2222	0.1253	0.0928	0.0362	-0.1895	0.2081	-0.1755	0.1155	-0.1564	-0.2481	0.4151	-0.0097	-0.0216	0.1035	0.048	0.1887	-26.7382	115.4244	-69.4437
67	1.3186	0.1034	0.5966	0.3929	-0.1752	1.2249	-0.1234	0.3016	0.0609	-0.0003	0.0694	0.002	0.0858	0.2935	0.0962	0.1256	0.0358	0.0436	0.0717	-0.0127	0.0778	-18.8141	103.5933	-58.2516
68	1.2295	0.6411	0.3496	1.0355	-0.4773	0.7218	-0.0031	-0.0628	-0.3527	-0.1583	0.0205	0.1191	0.1973	-0.2121	-0.1453	0.2736	-0.1132	0.0243	0.1332	-0.0042	0.1883	-33.9855	93.6885	-45.4651
69	0.627	0.5174	-0.2162	1.2235	-0.0154	1.6866	-0.1357	0.0987	0.1205	-0.1794	0.0408	0.4276	0.3301	-0.3278	0.1315	-0.0121	0.1301	0.0995	0.0974	-0.0971	-0.0303	-31.8295	104.9928	-55.5053
70	3.0443	-1.1685	2.2169	0.9186	-1.1323	1.9492	0.0095	-0.2588	-0.0044	-0.1537	-0.1496	0.1551	0.0569	-0.3338	0.0497	0.0654	0.0877	0.0067	0.6536	-0.1907	0.2352	-40.4271	108.1575	-61.2456
71	1.2738	0.5458	-0.1223	0.7983	-0.0732	0.0728	-0.0571	0.3113	-0.1753	-0.2637	-0.0405	-0.1625	-0.0186	0.1009	0.0685	0.2286	0.0356	0.0262	0.1458	0.0417	-0.0121	-24.8695	105.4857	-69.3179
72	0.4502	-0.3643	-0.1974	3.1872	0.8137	0.2468	-0.5737	0.1319	0.2671	-0.0565	0.1961	0.0185	-0.3267	0.3176	0.3224	0.5945	-0.1153	-0.2073	0.4762	0.0355	0.2188	-18.312	115.9719	-76.2606
73	1.3818	0.82	0.0836	1.5581	0.3211	0.1874	-0.6041	0.3795	0.0514	-0.2792	0.4151	0.1017	-0.4799	0.3721	0.2296	0.3629	-0.0516	-0.0451	0.4021	0.0476	0.0202	-20.4361	108.307	-80.2078
74	0.1838	-0.0389	0.4544	0.2164	0.753	4.5714	-0.2028	0.2818	0.0017	0.1837	0.1166	0.0945	0.5816	0.1927	0.1879	0.3417	-0.0054	0.0858	0.5819	0.1511	0.0624	-20.9932	99.7191	-84.0748
75	1.7478	-0.4288	-0.7435	2.4876	-1.0968	1.0019	-0.0514	0.7736	0.1019	-0.5808	0.1005	0.11	0.2051	0.3419	-0.0421	0.4805	0.0458	-0.085	0.3876	0.0552	0.0349	-20.4529	91.0145	-88.809
76	1.9542	1.1245	-0.2697	1.7123	-0.1841	0.0384	-0.2196	0.5943	-0.068	-0.063	0.3748	-0.0979	-0.0563	0.13	-0.0485	0.3086	0.0888	-0.0248	0.4654	-0.0618	0.0336	-19.1733	82.669	-85.3758
77	0.7324	0.2522	0.9167	0.3727	-0.4053	2.8608	0.174	0.3748	-0.0546	-0.2058	0.06	0.0417	1.0932	0.2275	0.8819	0.4888	0.1219	0.0416	0.1916	-0.1301	-0.0952	-20.5391	81.6824	-65.5086
78	0.7143	-0.0131	-1.1724	0.2303	-0.1079	1.9976	0.087	-0.3694	0.1239	-0.4136	-0.0671	-0.1116	0.6772	1.0984	-0.0065	0.4174	0.1818	0.0737	0.8721	-0.1405	0.1869	-0.3166	84.9945	-56.8311
79	0.7846	-0.4474	-0.2792	1.0008	-0.5822	3.0144	-0.0657	0.3421	0.1343	-0.0996	-0.0299	-0.341	0.9787	0.9189	0.0823	0.475	0.313	0.0667	0.564	-0.0304	-0.0628	-8.2013	80.494	-68.6781
80	3.9738	-3.5174	-0.0924	3.4584	0.0005	0.0211	0.124	0.8596	0.0058	-0.2903	-0.0397	-0.2409	0.2437	-0.1749	-0.0461	0.4973	0.3913	0.1284	1.2789	-0.1024	0.082	-3.4565	86.6406	-79.5401
81	0.4344	0.0175	0.4266	0.5327	0.2317	1.9316	0.07	0.2711	0.0552	-0.4012	0.0522	-0.0675	0.5092	0.5567	-0.0128	0.3802	0.1135	0.0588	0.2938	-0.1062	0.0448	-19.925	87.1609	-76.3346

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(CHAIN A AND RESID -6:3)
2	X-RAY DIFFRACTION	2	(CHAIN A AND RESID 4:15)
3	X-RAY DIFFRACTION	3	(CHAIN A AND RESID 16:20)
4	X-RAY DIFFRACTION	4	(CHAIN A AND RESID 21:27)
5	X-RAY DIFFRACTION	5	(CHAIN A AND RESID 28:34)
6	X-RAY DIFFRACTION	6	(CHAIN A AND RESID 35:60)
7	X-RAY DIFFRACTION	7	(CHAIN A AND RESID 61:96)
8	X-RAY DIFFRACTION	8	(CHAIN A AND RESID 97:103)
9	X-RAY DIFFRACTION	9	(CHAIN A AND RESID 104:151)
10	X-RAY DIFFRACTION	10	(CHAIN A AND RESID 152:158)
11	X-RAY DIFFRACTION	11	(CHAIN A AND RESID 159:195)
12	X-RAY DIFFRACTION	12	(CHAIN B AND RESID 3:7)
13	X-RAY DIFFRACTION	13	(CHAIN B AND RESID 8:18)
14	X-RAY DIFFRACTION	14	(CHAIN B AND RESID 19:26)
15	X-RAY DIFFRACTION	15	(CHAIN B AND RESID 27:31)
16	X-RAY DIFFRACTION	16	(CHAIN B AND RESID 32:36)
17	X-RAY DIFFRACTION	17	(CHAIN B AND RESID 37:95)
18	X-RAY DIFFRACTION	18	(CHAIN B AND RESID 96:103)
19	X-RAY DIFFRACTION	19	(CHAIN B AND RESID 104:156)
20	X-RAY DIFFRACTION	20	(CHAIN B AND RESID 157:161)
21	X-RAY DIFFRACTION	21	(CHAIN B AND RESID 162:195)
22	X-RAY DIFFRACTION	22	(CHAIN C AND RESID 4:15)
23	X-RAY DIFFRACTION	23	(CHAIN C AND RESID 16:20)
24	X-RAY DIFFRACTION	24	(CHAIN C AND RESID 21:27)
25	X-RAY DIFFRACTION	25	(CHAIN C AND RESID 28:34)
26	X-RAY DIFFRACTION	26	(CHAIN C AND RESID 35:95)
27	X-RAY DIFFRACTION	27	(CHAIN C AND RESID 96:103)
28	X-RAY DIFFRACTION	28	(CHAIN C AND RESID 104:138)
29	X-RAY DIFFRACTION	29	(CHAIN C AND RESID 139:156)
30	X-RAY DIFFRACTION	30	(CHAIN C AND RESID 157:161)
31	X-RAY DIFFRACTION	31	(CHAIN C AND RESID 162:195)
32	X-RAY DIFFRACTION	32	(CHAIN D AND RESID 3:7)
33	X-RAY DIFFRACTION	33	(CHAIN D AND RESID 8:16)
34	X-RAY DIFFRACTION	34	(CHAIN D AND RESID 17:21)
35	X-RAY DIFFRACTION	35	(CHAIN D AND RESID 22:30)
36	X-RAY DIFFRACTION	36	(CHAIN D AND RESID 31:36)
37	X-RAY DIFFRACTION	37	(CHAIN D AND RESID 37:95)
38	X-RAY DIFFRACTION	38	(CHAIN D AND RESID 96:103)
39	X-RAY DIFFRACTION	39	(CHAIN D AND RESID 104:156)
40	X-RAY DIFFRACTION	40	(CHAIN D AND RESID 157:161)
41	X-RAY DIFFRACTION	41	(CHAIN D AND RESID 162:195)
42	X-RAY DIFFRACTION	42	(CHAIN E AND RESID 3:7)
43	X-RAY DIFFRACTION	43	(CHAIN E AND RESID 8:17)
44	X-RAY DIFFRACTION	44	(CHAIN E AND RESID 18:26)
45	X-RAY DIFFRACTION	45	(CHAIN E AND RESID 27:34)
46	X-RAY DIFFRACTION	46	(CHAIN E AND RESID 35:60)
47	X-RAY DIFFRACTION	47	(CHAIN E AND RESID 61:96)
48	X-RAY DIFFRACTION	48	(CHAIN E AND RESID 97:103)
49	X-RAY DIFFRACTION	49	(CHAIN E AND RESID 104:156)
50	X-RAY DIFFRACTION	50	(CHAIN E AND RESID 157:161)
51	X-RAY DIFFRACTION	51	(CHAIN E AND RESID 162:195)
52	X-RAY DIFFRACTION	52	(CHAIN F AND RESID 4:16)
53	X-RAY DIFFRACTION	53	(CHAIN F AND RESID 17:21)
54	X-RAY DIFFRACTION	54	(CHAIN F AND RESID 22:27)
55	X-RAY DIFFRACTION	55	(CHAIN F AND RESID 28:34)
56	X-RAY DIFFRACTION	56	(CHAIN F AND RESID 35:60)
57	X-RAY DIFFRACTION	57	(CHAIN F AND RESID 61:95)
58	X-RAY DIFFRACTION	58	(CHAIN F AND RESID 96:103)
59	X-RAY DIFFRACTION	59	(CHAIN F AND RESID 104:154)
60	X-RAY DIFFRACTION	60	(CHAIN F AND RESID 155:159)
61	X-RAY DIFFRACTION	61	(CHAIN F AND RESID 160:195)
62	X-RAY DIFFRACTION	62	(CHAIN G AND RESID 4:8)
63	X-RAY DIFFRACTION	63	(CHAIN G AND RESID 9:16)
64	X-RAY DIFFRACTION	64	(CHAIN G AND RESID 17:21)
65	X-RAY DIFFRACTION	65	(CHAIN G AND RESID 22:30)
66	X-RAY DIFFRACTION	66	(CHAIN G AND RESID 31:36)
67	X-RAY DIFFRACTION	67	(CHAIN G AND RESID 37:96)
68	X-RAY DIFFRACTION	68	(CHAIN G AND RESID 97:103)
69	X-RAY DIFFRACTION	69	(CHAIN G AND RESID 104:154)
70	X-RAY DIFFRACTION	70	(CHAIN G AND RESID 155:159)
71	X-RAY DIFFRACTION	71	(CHAIN G AND RESID 160:195)
72	X-RAY DIFFRACTION	72	(CHAIN H AND RESID 4:8)
73	X-RAY DIFFRACTION	73	(CHAIN H AND RESID 9:15)
74	X-RAY DIFFRACTION	74	(CHAIN H AND RESID 16:20)
75	X-RAY DIFFRACTION	75	(CHAIN H AND RESID 21:27)
76	X-RAY DIFFRACTION	76	(CHAIN H AND RESID 28:34)
77	X-RAY DIFFRACTION	77	(CHAIN H AND RESID 35:96)
78	X-RAY DIFFRACTION	78	(CHAIN H AND RESID 97:103)
79	X-RAY DIFFRACTION	79	(CHAIN H AND RESID 104:151)
80	X-RAY DIFFRACTION	80	(CHAIN H AND RESID 152:158)
81	X-RAY DIFFRACTION	81	(CHAIN H AND RESID 159:195)

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