PDB-7w2h: A double cysteine variant of the sigma-1 receptor from Xenopus la...

Basic information

• Entry: Database: PDB / ID: 7w2h
• Title: A double cysteine variant of the sigma-1 receptor from Xenopus laevis complexed with S1RA
• Components: Sigma non-opioid intracellular receptor 1
• Keywords: MEMBRANE PROTEIN / sigma receptor / membrane receptor / S1R / ligand entry

Function / homology

Function:

nuclear outer membrane / nuclear inner membrane / lipid transport / cytoplasmic vesicle / endoplasmic reticulum membrane / membrane

Domain/homology:

ERG2/sigma1 receptor-like / ERG2 and Sigma1 receptor like protein

Component:

Chem-88E / Sigma non-opioid intracellular receptor 1

• Biological species: Xenopus laevis (African clawed frog)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 3.796 Å
• Authors: Meng, F. / Sun, Z. / Zhou, X.

Funding support

China, 1items

Organization	Grant number	Country
National Natural Science Foundation of China (NSFC)	31770783	China

• Citation: Journal: Nat Commun / Year: 2022; Title: An open-like conformation of the sigma-1 receptor reveals its ligand entry pathway.; Authors: Meng, F. / Xiao, Y. / Ji, Y. / Sun, Z. / Zhou, X.

History

Deposition	Nov 23, 2021	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Mar 16, 2022	Provider: repository / Type: Initial release
Revision 1.1	Mar 23, 2022	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation_author.identifier_ORCID
Revision 1.2	Nov 29, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Assembly

Deposited unit

A: Sigma non-opioid intracellular receptor 1

C: Sigma non-opioid intracellular receptor 1

E: Sigma non-opioid intracellular receptor 1

B: Sigma non-opioid intracellular receptor 1

D: Sigma non-opioid intracellular receptor 1

F: Sigma non-opioid intracellular receptor 1

G: Sigma non-opioid intracellular receptor 1

H: Sigma non-opioid intracellular receptor 1

I: Sigma non-opioid intracellular receptor 1

J: Sigma non-opioid intracellular receptor 1

K: Sigma non-opioid intracellular receptor 1

L: Sigma non-opioid intracellular receptor 1

M: Sigma non-opioid intracellular receptor 1

N: Sigma non-opioid intracellular receptor 1

O: Sigma non-opioid intracellular receptor 1

P: Sigma non-opioid intracellular receptor 1

Q: Sigma non-opioid intracellular receptor 1

R: Sigma non-opioid intracellular receptor 1

S: Sigma non-opioid intracellular receptor 1

T: Sigma non-opioid intracellular receptor 1

U: Sigma non-opioid intracellular receptor 1

V: Sigma non-opioid intracellular receptor 1

W: Sigma non-opioid intracellular receptor 1

X: Sigma non-opioid intracellular receptor 1

hetero molecules

Summary:

• 610 kDa, 24 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	609,675	49
Polymers	601,239	24
Non-polymers	8,435	25
Water	0	0

1

A: Sigma non-opioid intracellular receptor 1

C: Sigma non-opioid intracellular receptor 1

E: Sigma non-opioid intracellular receptor 1

hetero molecules

Summary:

• defined by author&software
• 76.2 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	76,167	6
Polymers	75,155	3
Non-polymers	1,012	3
Water	0

Symmetry operations:

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

Calculated values:

Buried area	5930 Å2
ΔGint	-26 kcal/mol
Surface area	28010 Å2
Method	PISA

2

B: Sigma non-opioid intracellular receptor 1

D: Sigma non-opioid intracellular receptor 1

F: Sigma non-opioid intracellular receptor 1

hetero molecules

Summary:

• defined by author&software
• 76.2 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	76,167	6
Polymers	75,155	3
Non-polymers	1,012	3
Water	0

Symmetry operations:

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

Calculated values:

Buried area	5940 Å2
ΔGint	-27 kcal/mol
Surface area	28090 Å2
Method	PISA

3

G: Sigma non-opioid intracellular receptor 1

H: Sigma non-opioid intracellular receptor 1

I: Sigma non-opioid intracellular receptor 1

hetero molecules

Summary:

• defined by author&software
• 76.2 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	76,167	6
Polymers	75,155	3
Non-polymers	1,012	3
Water	0

Symmetry operations:

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

Calculated values:

Buried area	5950 Å2
ΔGint	-27 kcal/mol
Surface area	28280 Å2
Method	PISA

4

J: Sigma non-opioid intracellular receptor 1

K: Sigma non-opioid intracellular receptor 1

L: Sigma non-opioid intracellular receptor 1

hetero molecules

Summary:

• defined by author&software
• 76.2 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	76,167	6
Polymers	75,155	3
Non-polymers	1,012	3
Water	0

Symmetry operations:

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

Calculated values:

Buried area	5920 Å2
ΔGint	-27 kcal/mol
Surface area	28470 Å2
Method	PISA

5

M: Sigma non-opioid intracellular receptor 1

N: Sigma non-opioid intracellular receptor 1

O: Sigma non-opioid intracellular receptor 1

hetero molecules

Summary:

• defined by author&software
• 76.2 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	76,167	6
Polymers	75,155	3
Non-polymers	1,012	3
Water	0

Symmetry operations:

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

Calculated values:

Buried area	5930 Å2
ΔGint	-25 kcal/mol
Surface area	26660 Å2
Method	PISA

6

P: Sigma non-opioid intracellular receptor 1

Q: Sigma non-opioid intracellular receptor 1

R: Sigma non-opioid intracellular receptor 1

hetero molecules

Summary:

• defined by author&software
• 76.5 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	76,505	7
Polymers	75,155	3
Non-polymers	1,350	4
Water	0

Symmetry operations:

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

Calculated values:

Buried area	5950 Å2
ΔGint	-27 kcal/mol
Surface area	27540 Å2
Method	PISA

7

S: Sigma non-opioid intracellular receptor 1

T: Sigma non-opioid intracellular receptor 1

U: Sigma non-opioid intracellular receptor 1

hetero molecules

Summary:

• defined by author&software
• 76.2 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	76,167	6
Polymers	75,155	3
Non-polymers	1,012	3
Water	0

Symmetry operations:

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

Calculated values:

Buried area	5920 Å2
ΔGint	-25 kcal/mol
Surface area	28150 Å2
Method	PISA

8

V: Sigma non-opioid intracellular receptor 1

W: Sigma non-opioid intracellular receptor 1

X: Sigma non-opioid intracellular receptor 1

hetero molecules

Summary:

• defined by author&software
• 76.2 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	76,167	6
Polymers	75,155	3
Non-polymers	1,012	3
Water	0

Symmetry operations:

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

Calculated values:

Buried area	5920 Å2
ΔGint	-26 kcal/mol
Surface area	28450 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	134.453, 200.751, 160.593
Angle α, β, γ (deg.)	90.000, 90.030, 90.000
Int Tables number	4
Space group name H-M	P1211

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	(chain A and (resid 22 through 217 or resid 301))
2	1	(chain B and (resid 22 through 217 or resid 301))
3	1	(chain C and (resid 22 through 217 or resid 301))
4	1	(chain D and (resid 22 through 217 or resid 301))
5	1	(chain E and (resid 22 through 217 or resid 301))
6	1	(chain F and (resid 22 through 217 or resid 301))
7	1	(chain G and (resid 22 through 217 or resid 301))
8	1	(chain H and (resid 22 through 217 or resid 301))
9	1	(chain I and (resid 22 through 217 or resid 301))
10	1	(chain J and (resid 22 through 217 or resid 301))
11	1	(chain K and (resid 22 through 217 or resid 301))
12	1	(chain L and (resid 22 through 217 or resid 301))
13	1	chain M
14	1	(chain N and (resid 22 through 217 or resid 301))
15	1	(chain O and (resid 22 through 217 or resid 301))
16	1	(chain P and (resid 22 through 217 or resid 301))
17	1	(chain Q and (resid 22 through 217 or resid 301))
18	1	(chain R and (resid 22 through 217 or resid 301))
19	1	(chain S and (resid 22 through 217 or resid 301))
20	1	(chain T and (resid 22 through 217 or resid 301))
21	1	(chain U and (resid 22 through 217 or resid 301))
22	1	(chain V and (resid 22 through 217 or resid 301))
23	1	(chain W and (resid 22 through 217 or resid 301))
24	1	(chain X and (resid 22 through 217 or resid 301))

NCS domain segments:

Ens-ID: 1

Dom-ID	Component-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	LEU	LEU	GLN	GLN	(chain A and (resid 22 through 217 or resid 301))	A	A	22 - 217	26 - 221
1	2	88E	88E	88E	88E	(chain A and (resid 22 through 217 or resid 301))	A	Y	301
2	1	LEU	LEU	GLN	GLN	(chain B and (resid 22 through 217 or resid 301))	B	D	22 - 217	26 - 221
2	2	88E	88E	88E	88E	(chain B and (resid 22 through 217 or resid 301))	B	BA	301
3	1	LEU	LEU	GLN	GLN	(chain C and (resid 22 through 217 or resid 301))	C	B	22 - 217	26 - 221
3	2	88E	88E	88E	88E	(chain C and (resid 22 through 217 or resid 301))	C	Z	301
4	1	LEU	LEU	GLN	GLN	(chain D and (resid 22 through 217 or resid 301))	D	E	22 - 217	26 - 221
4	2	88E	88E	88E	88E	(chain D and (resid 22 through 217 or resid 301))	D	CA	301
5	1	LEU	LEU	GLN	GLN	(chain E and (resid 22 through 217 or resid 301))	E	C	22 - 217	26 - 221
5	2	88E	88E	88E	88E	(chain E and (resid 22 through 217 or resid 301))	E	AA	301
6	1	LEU	LEU	GLN	GLN	(chain F and (resid 22 through 217 or resid 301))	F	F	22 - 217	26 - 221
6	2	88E	88E	88E	88E	(chain F and (resid 22 through 217 or resid 301))	F	DA	301
7	1	LEU	LEU	GLN	GLN	(chain G and (resid 22 through 217 or resid 301))	G	G	22 - 217	26 - 221
7	2	88E	88E	88E	88E	(chain G and (resid 22 through 217 or resid 301))	G	EA	301
8	1	LEU	LEU	GLN	GLN	(chain H and (resid 22 through 217 or resid 301))	H	H	22 - 217	26 - 221
8	2	88E	88E	88E	88E	(chain H and (resid 22 through 217 or resid 301))	H	FA	301
9	1	LEU	LEU	GLN	GLN	(chain I and (resid 22 through 217 or resid 301))	I	I	22 - 217	26 - 221
9	2	88E	88E	88E	88E	(chain I and (resid 22 through 217 or resid 301))	I	GA	301
10	1	LEU	LEU	GLN	GLN	(chain J and (resid 22 through 217 or resid 301))	J	J	22 - 217	26 - 221
10	2	88E	88E	88E	88E	(chain J and (resid 22 through 217 or resid 301))	J	HA	301
11	1	LEU	LEU	GLN	GLN	(chain K and (resid 22 through 217 or resid 301))	K	K	22 - 217	26 - 221
11	2	88E	88E	88E	88E	(chain K and (resid 22 through 217 or resid 301))	K	IA	301
12	1	LEU	LEU	GLN	GLN	(chain L and (resid 22 through 217 or resid 301))	L	L	22 - 217	26 - 221
12	2	88E	88E	88E	88E	(chain L and (resid 22 through 217 or resid 301))	L	JA	301
13	1	LEU	LEU	GLN	GLN	chain M	M	M	22 - 217	26 - 221
14	1	LEU	LEU	GLN	GLN	(chain N and (resid 22 through 217 or resid 301))	N	N	22 - 217	26 - 221
14	2	88E	88E	88E	88E	(chain N and (resid 22 through 217 or resid 301))	N	LA	301
15	1	LEU	LEU	GLN	GLN	(chain O and (resid 22 through 217 or resid 301))	O	O	22 - 217	26 - 221
15	2	88E	88E	88E	88E	(chain O and (resid 22 through 217 or resid 301))	O	MA	301
16	1	LEU	LEU	GLN	GLN	(chain P and (resid 22 through 217 or resid 301))	P	P	22 - 217	26 - 221
16	2	88E	88E	88E	88E	(chain P and (resid 22 through 217 or resid 301))	P	NA	301
17	1	LEU	LEU	GLN	GLN	(chain Q and (resid 22 through 217 or resid 301))	Q	Q	22 - 217	26 - 221
17	2	88E	88E	88E	88E	(chain Q and (resid 22 through 217 or resid 301))	Q	PA	301
18	1	LEU	LEU	GLN	GLN	(chain R and (resid 22 through 217 or resid 301))	R	R	22 - 217	26 - 221
18	2	88E	88E	88E	88E	(chain R and (resid 22 through 217 or resid 301))	R	QA	301
19	1	LEU	LEU	GLN	GLN	(chain S and (resid 22 through 217 or resid 301))	S	S	22 - 217	26 - 221
19	2	88E	88E	88E	88E	(chain S and (resid 22 through 217 or resid 301))	S	RA	301
20	1	LEU	LEU	GLN	GLN	(chain T and (resid 22 through 217 or resid 301))	T	T	22 - 217	26 - 221
20	2	88E	88E	88E	88E	(chain T and (resid 22 through 217 or resid 301))	T	SA	301
21	1	LEU	LEU	GLN	GLN	(chain U and (resid 22 through 217 or resid 301))	U	U	22 - 217	26 - 221
21	2	88E	88E	88E	88E	(chain U and (resid 22 through 217 or resid 301))	U	TA	301
22	1	LEU	LEU	GLN	GLN	(chain V and (resid 22 through 217 or resid 301))	V	V	22 - 217	26 - 221
22	2	88E	88E	88E	88E	(chain V and (resid 22 through 217 or resid 301))	V	UA	301
23	1	LEU	LEU	GLN	GLN	(chain W and (resid 22 through 217 or resid 301))	W	W	22 - 217	26 - 221
23	2	88E	88E	88E	88E	(chain W and (resid 22 through 217 or resid 301))	W	VA	301
24	1	LEU	LEU	GLN	GLN	(chain X and (resid 22 through 217 or resid 301))	X	X	22 - 217	26 - 221
24	2	88E	88E	88E	88E	(chain X and (resid 22 through 217 or resid 301))	X	WA	301

Components

#1: Protein

A C E B D F G H I J K L M N O P Q R S ...
Sigma non-opioid intracellular receptor 1 / Sigma 1-type opioid receptor / Sigma1-receptor / Sigma1R

Details:

Mass: 25051.635 Da / Num. of mol.: 24 / Mutation: L183C/Y207C
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Xenopus laevis (African clawed frog) / Gene: sigmar1, oprs1 / Production host: Komagataella pastoris (fungus) / References: UniProt: Q6DCU6

#2: Chemical

A-301 C-301 E-301 B-301 D-301 F-301 G-301 H-301 I-301 J-301 K-301 L-301 M-301 N-301 O-301 P-301 P-302 Q-301 R-301 S-301 ...
ChemComp-88E / 4-[2-(5-methyl-1-naphthalen-2-yl-pyrazol-3-yl)oxyethyl]morpholine / S1RA

Details:

Mass: 337.416 Da / Num. of mol.: 25 / Source method: obtained synthetically / Formula: C₂₀H₂₃N₃O₂ / Feature type: SUBJECT OF INVESTIGATION / Comment: antagonist*YM

• Has ligand of interest: Y

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 3.6 ų/Da / Density % sol: 65.88 %
• Crystal grow: Temperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 6.5 ; Details: 0.05M ADA pH 6.5, 24% PEG 400, 1mM octyl-maltoside fluorinated, 0.4mM PRE084, 2mM S1RA soaking

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: SSRF / Beamline: BL19U1 / Wavelength: 0.9785 Å
• Detector: Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Jul 23, 2021
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.9785 Å / Relative weight: 1
• Reflection: Resolution: 3.796→19.853 Å / Num. obs: 67737 / % possible obs: 81.1 % / Redundancy: 2.6 % / B_iso Wilson estimate: 71.89 Ų / CC_1/2: 0.989 / R_merge(I) obs: 0.159 / R_pim(I) all: 0.11 / R_rim(I) all: 0.194 / Net I/σ(I): 4.8 / Num. measured all: 177199

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	Rmerge(I) obs	Num. measured all	Num. unique obs	CC1/2	Rpim(I) all	Rrim(I) all	Net I/σ(I) obs	% possible all
3.796-3.861	2.4	0.431	8094	3410	0.853	0.313	0.536	1.9	81.9
9.884-19.853	2.7	0.041	8749	3240	0.998	0.028	0.05	12.6	76.1

Phasing

• Phasing: Method: molecular replacement

Processing

Software

Name	Version	Classification
XDS	BUILT 20210323	data reduction
Aimless	0.7.4	data scaling
PHASER		phasing
PHENIX	1.13_2998	refinement
PDB_EXTRACT	3.27	data extraction

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 5HK1

5hk1

Resolution: 3.796→19.853 Å / SU ML: 0.58 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 37.32 / Stereochemistry target values: ML

	Rfactor	Num. reflection	% reflection
Rfree	0.3178	3336	4.94 %
Rwork	0.2833	64192	-
obs	0.2851	67528	80.81 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
• Displacement parameters: B_iso max: 171.77 Ų / B_iso mean: 82.2975 Ų / B_iso min: 35.69 Ų

Refinement step

Cycle: final / Resolution: 3.796→19.853 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	39716	0	625	0	40341
Biso mean	-	-	78.22	-	-
Num. residues	-	-	-	-	5054

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	22763	X-RAY DIFFRACTION	3.466	TORSIONAL
1	2	B	22763	X-RAY DIFFRACTION	3.466	TORSIONAL
1	3	C	22763	X-RAY DIFFRACTION	3.466	TORSIONAL
1	4	D	22763	X-RAY DIFFRACTION	3.466	TORSIONAL
1	5	E	22763	X-RAY DIFFRACTION	3.466	TORSIONAL
1	6	F	22763	X-RAY DIFFRACTION	3.466	TORSIONAL
1	7	G	22763	X-RAY DIFFRACTION	3.466	TORSIONAL
1	8	H	22763	X-RAY DIFFRACTION	3.466	TORSIONAL
1	9	I	22763	X-RAY DIFFRACTION	3.466	TORSIONAL
1	10	J	22763	X-RAY DIFFRACTION	3.466	TORSIONAL
1	11	K	22763	X-RAY DIFFRACTION	3.466	TORSIONAL
1	12	L	22763	X-RAY DIFFRACTION	3.466	TORSIONAL
1	13	M	22763	X-RAY DIFFRACTION	3.466	TORSIONAL
1	14	N	22763	X-RAY DIFFRACTION	3.466	TORSIONAL
1	15	O	22763	X-RAY DIFFRACTION	3.466	TORSIONAL
1	16	P	22763	X-RAY DIFFRACTION	3.466	TORSIONAL
1	17	Q	22763	X-RAY DIFFRACTION	3.466	TORSIONAL
1	18	R	22763	X-RAY DIFFRACTION	3.466	TORSIONAL
1	19	S	22763	X-RAY DIFFRACTION	3.466	TORSIONAL
1	20	T	22763	X-RAY DIFFRACTION	3.466	TORSIONAL
1	21	U	22763	X-RAY DIFFRACTION	3.466	TORSIONAL
1	22	V	22763	X-RAY DIFFRACTION	3.466	TORSIONAL
1	23	W	22763	X-RAY DIFFRACTION	3.466	TORSIONAL
1	24	X	22763	X-RAY DIFFRACTION	3.466	TORSIONAL

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	% reflection obs (%)
3.796-3.8495	0.3632	135	0.3321	2669	81
3.8495-3.9065	0.3798	151	0.33	2774	84
3.9065-3.9671	0.3787	141	0.3186	2752	83
3.9671-4.0316	0.3178	111	0.3186	2773	83
4.0316-4.1005	0.2994	151	0.304	2704	83
4.1005-4.1744	0.3766	133	0.2932	2684	82
4.1744-4.2539	0.3265	136	0.288	2701	82
4.2539-4.3399	0.3396	152	0.2883	2652	80
4.3399-4.4332	0.3484	141	0.2768	2663	82
4.4332-4.5352	0.3331	139	0.2675	2732	82
4.5352-4.6472	0.3474	148	0.286	2734	82
4.6472-4.7711	0.3319	110	0.2758	2757	83
4.7711-4.9095	0.2827	152	0.2749	2673	82
4.9095-5.0654	0.3133	156	0.2657	2652	81
5.0654-5.2432	0.3503	175	0.2856	2681	82
5.2432-5.449	0.2994	124	0.2825	2692	81
5.449-5.6914	0.3548	147	0.3037	2681	81
5.6914-5.9837	0.3271	139	0.2902	2663	80
5.9837-6.347	0.3058	145	0.3165	2627	79
6.347-6.8186	0.3038	124	0.2789	2609	79
6.8186-7.4714	0.2327	120	0.2634	2682	80
7.4714-8.478	0.2396	133	0.2319	2597	78
8.478-10.4179	0.2377	141	0.242	2570	77
10.4179-19.853	0.3281	132	0.2796	2470	73

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	-0.0083	0.0042	-0.0061	0.0422	0.0541	0.0604	0.2385	0.0504	0.0671	0.1036	-0.0025	-0.0665	0.3381	-0.4249	0	1.0685	0.1784	0.2613	1.1577	0.0068	0.5677	20.3569	-18.6816	90.2424
2	1.795	0.9981	-0.8297	0.7578	-0.447	0.4547	0.5977	0.3903	0.3933	0.0748	-0.1229	0.3473	-0.1899	-0.0702	0.2509	0.7588	-0.1625	-0.1105	1.0375	-0.2321	0.3118	27.676	-50.216	82.4789
3	0.3237	0.2208	-0.5339	0.2183	-0.4535	1.3231	-0.3349	0.5229	0.2854	0.3938	0.2366	0.2093	-0.3868	-0.7052	0.0127	0.5179	-0.1364	0.0686	0.377	-0.0799	0.673	30.9667	-40.2947	77.2267
4	0.0353	0.0803	-0.0237	0.165	-0.04	0.0139	-0.2058	0.1101	-0.0418	-0.1823	0.0266	-0.0983	-0.0154	-0.0166	-0.1443	0.5393	-0.2868	-0.437	1.1698	-0.3563	1.1597	2.6446	-44.5345	52.0928
5	0.5765	0.1694	-0.2597	1.5553	-0.7794	0.4407	-0.187	-0.0058	-0.1951	-0.1714	-0.504	-0.3559	0.3998	-0.1762	-0.328	0.845	0.2939	0.3345	0.7446	0.046	0.4087	32.1758	-52.9615	37.8868
6	0.316	0.4487	-0.0868	0.6115	-0.1108	0.021	0.0712	-0.6565	0.3105	-0.0913	0.0069	-0.0513	0.0566	-0.071	0.2611	0.2864	-0.3534	-0.064	1.2119	-0.1834	0.4575	36.4136	-40.6267	37.8413
7	0.0065	0.0893	0.0478	0.9636	0.4103	0.1792	-0.2283	0.2188	0.0843	0.5465	0.0434	-0.1639	0.2537	-0.1816	-0.0506	0.3465	-0.159	0.0128	1.0438	0.0149	0.5119	33.113	-48.1604	52.0516
8	0.0403	-0.0029	-0.0264	-0.0058	0.002	0.008	-0.0166	-0.2018	-0.2866	0.0126	-0.2141	0.0648	-0.6897	0.0921	-0.0001	0.6999	0.2008	-0.1897	1.1216	-0.1156	0.6487	26.4284	-32.5441	43.1399
9	0.0993	-0.1384	-0.2968	0.1864	0.4166	0.8992	0.1944	-0.0997	-0.0047	0.0085	-0.1073	-0.0047	-0.3005	0.4145	0.1258	1.105	-0.3809	-0.3428	0.5697	0.3878	0.9856	37.3731	-4.1218	47.3985
10	0.0776	0.0303	-0.114	0.1334	-0.0738	0.1989	-0.1866	0.042	-0.0031	-0.2819	-0.3413	-0.1153	0.2172	0.0315	-0.0383	0.6341	0.1078	-0.1936	0.855	-0.0239	0.7651	59.0621	-14.927	61.5671
11	0.3209	-0.1176	-0.0616	0.4275	-0.1511	0.0877	-0.2145	0.0879	0.1606	-0.1664	-0.1046	-0.0502	0.0802	-0.3397	0.0017	0.5377	-0.1191	-0.2818	0.3151	-0.0818	0.5589	60.0185	-16.5624	72.3274
12	0.3324	0.0032	0.0001	0.3821	-0.0733	0.197	0.0103	-0.0297	-0.1249	0.1127	-0.125	0.2616	-0.1028	-0.4449	0.012	0.3819	0.3083	-0.0126	1.4088	-0.0354	0.7088	47.3486	-17.1142	69.7682
13	0.1905	0.3277	0.1452	0.7004	-0.1727	0.8547	-0.2858	0.1626	-0.1255	-0.1207	-0.2784	-0.0274	0.133	-0.1284	-1.1581	0.8551	-0.0246	-0.0016	-0.0111	-0.18	0.4493	47.5042	-28.1827	55.7752
14	0.2699	-0.035	0.2698	0.2313	-0.1078	0.2841	-0.225	0.4912	0.2168	-0.2303	-0.0368	-0.175	-0.2227	-0.0533	-0.064	0.5248	0.121	-0.1045	1.3251	-0.1151	0.4119	51.2857	-28.3321	56.1423
15	0.0991	0.0831	0.1302	0.0441	0.0844	0.1392	-0.0804	-0.1332	-0.2144	0.1932	0.1784	-0.516	-0.2382	0.2442	0.0001	0.3949	0.006	0.1587	0.6377	-0.1569	0.7267	40.2133	-20.836	63.7151
16	0.0868	0.0261	-0.0922	0.0058	-0.0138	0.0761	0.1261	-0.0564	0.1328	0.0823	0.0616	0.0547	-0.0494	0.0428	-0.2054	0.4834	0.5904	0.1496	0.9889	-0.3814	0.4567	41.4395	-9.0073	72.6892
17	0.7511	-0.3658	1.0996	0.4934	-0.1367	2.0842	0.495	-0.1566	0.1427	-0.1141	0.2004	0.3126	0.4764	-0.0442	1.2253	1.3388	0.123	0.5172	1.2989	0.6661	0.7156	114.034	-18.8306	32.3327
18	0.0444	0.0068	0.0458	0.1173	-0.0626	0.1343	0.334	-0.0434	0.1181	-0.2054	0.2033	-0.2123	-0.2673	-0.1875	0.0102	1.131	0.3913	0.1063	1.1599	-0.3413	1.3169	102.0127	-49.5063	33.2775
19	0.5096	0.1133	0.4349	0.0313	0.0639	0.5091	0.0375	0.3039	0.0858	0.2354	-0.0747	-0.1534	0.0665	0.1156	-0.1877	0.9413	0.3506	0.1287	0.5411	-0.0572	1.1656	105.3393	-58.0867	39.2407
20	0.1538	0.1424	-0.0998	0.0958	-0.0992	0.0947	0.2478	0.084	0.0766	-0.5908	-0.1906	-0.0626	0.3096	-0.3619	0.0016	0.6614	0.2669	0.0747	0.7987	-0.1478	0.7917	106.4381	-44.6881	45.2763
21	2.82	0.8179	-1.5603	0.7017	-0.4275	0.8634	-0.4176	-0.1218	-0.4679	-0.0288	-0.4591	-0.3305	0.2837	0.1704	-0.1642	0.8693	0.2309	0.0268	1.5496	-0.0148	0.4877	89.4334	-38.7797	43.7523
22	0.2456	0.117	0.1012	0.5446	-0.3912	0.4539	0.6745	-0.357	-0.1104	0.1033	0.1303	-0.3465	-0.4004	-0.0131	0.0985	0.6772	0.0596	0.1722	0.6971	-0.0689	0.6468	99.4043	-40.4897	43.7892
23	0.0047	0.0149	0.0023	0.0811	0.0277	0.1461	-0.0606	-0.1101	-0.0351	-0.0331	-0.1601	-0.0375	0.0364	0.0738	-0.0196	0.4779	0.2268	0.1112	1.5803	0.1535	0.7612	110.1432	-34.7307	53.7792
24	0.0147	0.0449	0.0158	0.2843	0.0649	0.0307	0.0981	0.1201	-0.024	-0.0884	-0.0691	-0.354	-0.2217	0.0152	0.0925	0.4117	0.1136	-0.0486	0.2396	0.1591	0.8753	119.9807	-45.2332	44.6518
25	-0.0026	-0.0025	-0.0023	0.0864	0.101	0.1539	0.0341	0.0907	0.0452	0.1519	-0.0298	0.1539	0.2126	0.1283	0.0149	0.2485	0.1841	-0.0237	0.6953	-0.0324	1.0158	131.7506	-44.2072	70.8917
26	0.0029	0.001	-0.0279	0.0236	-0.0294	0.2121	-0.3575	-0.0615	-0.0376	0.2735	-0.2525	0.0896	-0.0343	0.1655	-0.2131	0.791	0.3979	-0.1786	0.7473	-0.0041	0.9862	102.1999	-52.8403	85.1228
27	0.1263	-0.1217	0.0954	0.1055	-0.0857	0.1243	0.1539	0.027	-0.0332	0.0158	0.032	0.1272	0.0065	0.0346	0.0127	0.6904	0.1231	0.0374	1.3636	0.4087	0.4744	93.9314	-46.39	89.6341
28	0.1075	0.06	0.0082	0.1353	0.1265	0.1312	0.3054	-0.1996	0.2449	0.3546	0.1316	-0.2027	0.2448	0.0498	0.0115	0.6404	0.0442	-0.0706	0.5037	0.1676	0.6877	101.8179	-39.4917	78.8393
29	0.2823	0.137	-0.2619	0.1091	-0.0644	0.3187	0.4557	0.0775	-0.1486	-0.366	-0.0218	0.3153	0.0126	-0.1211	0.2848	0.6968	0.4424	0.085	0.2735	0.4088	1.2176	100.7762	-52.1829	68.3196
30	-0.0026	-0.0089	0.0068	0.0425	-0.0076	-0.0061	0.1291	-0.1194	-0.4005	0.2767	-0.0127	0.0106	0.3007	0.0385	-0.1076	0.6273	-0.1811	-0.3783	0.54	0.4608	0.6743	103.4401	-39.0682	71.7733
31	0.8958	0.6826	-0.7902	0.8572	-0.5035	0.7345	-0.2342	-0.0643	-0.4311	0.1328	-0.1595	-0.4801	0.1812	-0.1505	-0.4806	0.8208	0.1119	-0.1908	0.2866	-0.2677	0.6456	107.9265	-32.251	86.914
32	0.0142	-0.0065	0.0095	0.0184	-0.0078	0.0036	0.2518	0.1872	0.2109	-0.2644	0.1073	0.0455	-0.3268	-0.4147	0.0002	1.4128	-0.6031	0.1018	1.2813	-0.0875	0.9509	96.8533	-4.0293	75.7269
33	0.1533	-0.0442	0.3067	0.0139	-0.0857	0.5431	-0.2303	-0.0038	0.0529	0.4524	-0.3356	0.4184	-0.0925	-0.0744	-0.2734	0.8598	0.092	0.0158	0.19	-0.2638	0.5968	75.192	-14.8022	61.4813
34	0.4526	0.1379	-0.4118	0.1966	-0.0977	0.3861	-0.3964	-0.0077	-0.1109	0.1375	-0.3114	-0.0778	0.1897	0.0817	-0.2193	0.8584	-0.0532	-0.0546	0.3449	-0.0834	0.5216	74.254	-16.4429	50.7458
35	0.2549	-0.0788	-0.2974	0.0224	0.1016	0.3604	-0.0506	-0.0361	-0.0126	0.0405	-0.0669	-0.5201	-0.0586	0.1849	-0.1818	0.5948	-0.064	0.1271	-0.0177	-0.022	0.5857	86.9818	-16.8984	53.2819
36	0.0709	0.0294	-0.0147	0.0556	-0.0578	0.0522	0.0011	-0.3397	-0.2055	-0.2098	-0.0317	0.0788	0.2406	0.182	0.0001	0.6312	0.0522	-0.0093	0.5149	0.0201	0.5761	86.8153	-28.058	67.2168
37	0.3857	-0.1562	0.1818	0.0745	-0.0522	0.2134	-0.2953	-0.0549	0.3489	-0.1122	-0.18	-0.4033	-0.1997	0.0544	-0.3344	0.4597	-0.032	-0.0588	-0.0542	-0.0266	0.7308	83.0473	-28.2563	66.8525
38	0.7374	0.568	0.1601	1.0623	-0.2076	0.1988	-0.0385	-0.0744	-0.2488	-0.1483	0.1732	-0.5422	-0.351	0.1278	-0.0072	0.4327	-0.136	-0.2371	0.5033	-0.0044	0.5163	89.1472	-17.7489	61.6427
39	0.0012	-0.0005	-0.0039	0.0248	0.0792	0.2419	0.0919	-0.0579	-0.0035	0.0749	0.0455	-0.1341	-0.057	0.1618	0.0076	0.5984	-0.2718	0.2144	0.9312	-0.28	1.0823	103.292	-26.0172	54.9895
40	0.0761	0.0004	-0.1037	0.0034	-0.0305	0.1983	-0.1909	-0.0303	-0.1534	-0.0187	-0.1799	-0.1361	0.1399	0.027	-1.3871	0.1289	-0.2997	0.588	0.2843	-0.0553	0.3527	92.8684	-8.8413	50.4178
41	0.407	0.0642	-0.4228	0.2663	-0.3334	0.7278	0.384	-0.9576	0.0669	0.1974	0.1541	0.0638	-0.4991	0.4225	-0.0119	0.9969	0.0755	-0.2479	1.4224	-0.1291	0.8765	40.9908	-93.8934	47.436
42	0.7433	-0.2976	-0.2089	0.2329	0.1383	0.087	-0.2216	-0.2768	0.0323	-0.0808	0.1462	-0.0782	-0.013	0.0929	-0.003	0.6898	-0.2719	0.1121	0.5624	0.0124	1.1209	38.082	-69.6356	41.0702
43	0.0831	-0.1538	0.0435	0.3299	-0.0899	0.0635	-0.0237	0.2195	-0.2779	0.4761	0.1008	-0.1709	-0.1554	-0.0617	0.0043	0.5073	-0.1651	-0.0212	1.4416	-0.1438	0.802	39.2068	-83.0313	35.0343
44	0.0242	-0.0058	0.0456	0.0104	-0.0224	0.0811	-0.15	0.1492	0.1273	0.2114	-0.1262	-0.4778	-0.3714	0.04	-0	0.7952	-0.1429	0.055	0.4286	0.1228	0.6666	22.1912	-88.9408	36.5589
45	0.0129	-0.0157	0.0162	0.0138	-0.0096	0.0057	0.2674	0.1104	-0.2081	0.2423	0.401	-0.2406	0.5037	-0.0722	-0.0001	0.7982	0.0872	-0.2135	0.9799	0.1257	0.748	28.2356	-90.0817	33.8721
46	0.0614	0.1092	0.0823	0.1802	0.1159	0.2077	0.1582	0.3237	0.0326	0.0413	0.2583	-0.2946	-0.0578	-0.0033	0.0373	0.2988	-0.0152	-0.0142	1.2361	0.2748	0.8949	40.3429	-89.4881	31.6097
47	0.0038	-0.0271	-0.0232	0.2396	0.1687	0.1371	0.1037	0.0156	0.1636	0.1338	-0.0571	-0.2456	0.1584	-0.0695	0.0808	0.3493	-0.1248	-0.0134	0.3465	0.1738	0.9867	52.7297	-82.4833	35.6599
48	0.0125	0.0064	-0.0077	0.0128	-0.0256	0.0186	-0.0825	0.2173	0.0828	-0.1462	0.0211	0.0946	-0.0405	-0.1057	-0.0348	0.1684	-0.4437	0.1663	0.7334	0.324	0.7568	63.9335	-83.6092	8.4809
49	0.0098	0.0323	0.0375	0.0571	0.0858	0.0987	0.215	0.142	0.277	-0.1958	-0.0324	-0.1619	-0.0189	0.0977	-0.0001	0.8573	-0.0709	0.1231	1.2955	0.4254	0.8415	31.6192	-77.5285	-6.7087
50	0.3803	0.0713	-0.1307	0.2861	-0.0458	0.0582	0.1665	0.1862	0.6946	-0.1598	0.0473	0.0316	-0.0873	-0.4104	0.0951	0.5868	-0.183	0.0607	1.8318	0.096	0.7542	34.0614	-85.6155	3.4678
51	0.0185	0.0206	-0.0716	0.0308	-0.0387	0.0726	0.0733	0.469	0.5357	-0.1827	-0.1477	-0.1038	0.1502	0.4013	-0.0001	0.6703	0.0424	0.1665	1.3806	0.1675	0.8296	35.6268	-83.1539	10.4515
52	0.5746	-0.5956	0.5907	0.7246	-0.7061	0.6741	-0.2576	0.4083	0.468	0.1511	-0.4279	-0.2042	-0.0696	0.1663	-0.3756	0.5266	-0.1063	0.1082	0.8283	-0.0229	0.7913	40.691	-95.4543	-6.6151
53	0.003	0.0074	-0.0109	0.0084	-0.0211	0.0228	0.0401	-0.0549	-0.0201	0.0666	-0.1921	0.2911	0.0046	-0.2592	-0.0005	0.9492	0.1123	0.0611	0.672	-0.2911	1.1053	32.5743	-123.6273	3.295
54	0.0662	0.0955	0.091	0.4458	0.2924	0.2383	-0.2482	-0.0405	-0.0772	-0.5826	-0.2892	0.2908	0.2181	-0.0761	-0.0172	1.042	-0.044	0.1747	0.7727	-0.0412	0.6604	7.9546	-112.8594	18.8173
55	0.256	0.0032	-0.1717	0.0401	-0.0023	0.1169	-0.1099	0.0602	0.0715	-0.1059	-0.1971	-0.0892	0.0232	0.1495	-0.2596	0.8119	-0.2615	0.167	0.3205	0.2052	0.6425	7.0031	-111.17	29.5313
56	0.0863	-0.037	0.1492	0.9055	-0.3898	0.5096	-0.1349	-0.0011	0.0555	0.215	-0.0666	-0.2843	0.0039	0.5681	-0.0473	0.64	-0.0494	0.0202	0.4037	-0.0334	0.5336	19.7551	-110.7555	27.002
57	0.0314	0.0151	-0.0365	0.0132	-0.0228	0.0578	-0.0753	0.6297	0.1125	-0.3232	0.1398	0.1679	-0.1451	0.3752	0.0001	0.6525	-0.1657	-0.0482	0.7879	0.0835	0.714	19.5965	-99.6563	13.0303
58	0.1099	-0.0115	0.0484	0.0057	-0.029	0.6283	-0.2596	-0.005	-0.0157	0.0728	-0.5265	-0.0533	0.246	0.0276	-0.1324	0.4101	0.1233	0.0577	1.0781	0.1392	1.0366	15.8342	-99.4453	13.4279
59	0.1591	0.0584	-0.0436	0.1421	0.0517	0.0522	-0.2201	-0.1461	0.238	0.2502	0.2984	-0.5068	0.1679	0.5348	-0.0509	0.1719	0.2266	-0.123	0.6184	-0.2247	0.8432	26.8652	-107.0264	20.9854
60	0.0041	-0.0328	0.0139	0.0781	0.0132	0.0348	-0.0999	0.0354	0.0098	-0.0974	-0.1148	0.0511	-0.0276	-0.0383	-1.0501	0.1089	0.2245	-0.6735	0.5088	-0.1573	0.3549	25.6218	-118.8195	29.8878
61	0.5216	-0.2899	-0.5005	0.2612	0.3659	0.9286	0.5053	0.1943	-0.0578	-0.3739	-0.0098	0.1075	-0.3253	-0.8863	0.7862	0.8673	0.2782	-0.5221	0.7843	-0.215	0.4177	93.4772	-93.6251	-9.825
62	0.1355	-0.1356	-0.0133	0.6739	0.4267	0.628	0.1409	-0.0375	0.1216	0.1668	0.239	-0.2122	-0.0642	0.0356	0.5743	1.1111	0.4077	0.0279	0.4129	-0.0368	0.2371	96.4473	-69.3761	-3.4931
63	0.4788	0.0201	-0.2103	0.1803	0.2355	0.4315	0.035	-0.3316	0.122	0.0126	0.1087	-0.2667	0.0944	0.111	0.0751	0.7642	-0.0062	0.034	0.2316	-0.3123	0.5117	95.2892	-82.7507	2.5561
64	0.0127	0.0189	0.0244	0.0263	-0.0057	0.0442	-0.3174	-0.1112	0.0109	-0.1271	-0.2364	-0.0511	0.2168	-0.2905	-0	0.5515	0.0329	0.0529	0.7636	0.1642	0.609	112.2673	-88.7406	1.0557
65	0.1006	-0.0181	0.0192	0.1504	0.047	0.1649	-0.1628	-0.0812	0.0974	-0.0683	-0.1349	-0.1036	0.032	0.0701	-0.681	0.5888	0.4402	-0.1886	0.6862	0.1725	0.7212	106.2042	-89.8278	3.7802
66	0.2531	-0.161	-0.339	0.4758	-0.2204	0.9844	-0.0298	0.2041	-0.0936	-0.3181	-0.3653	0.2683	0.6592	-0.1336	-0.1591	0.7427	0.0649	-0.0125	0.1801	0.0629	0.5798	94.1185	-89.1757	6.0218
67	0.0626	0.0256	-0.0433	0.0665	-0.0036	0.0379	0.0065	0.2023	-0.2347	-0.17	-0.0122	-0.0181	-0.0019	-0.0841	-0.0049	0.0242	0.2106	-0.1006	0.8989	0.2544	0.5646	81.7273	-82.1493	1.9262
68	-0.0039	-0.0178	0.006	0.152	-0.0817	0.0509	-0.1229	-0.2701	0.0948	0.1565	0.1363	-0.3947	0.0579	0.0625	-0.1948	0.5596	0.5806	0.2969	1.052	-0.1226	1.1943	69.8016	-83.4264	28.0737
69	1.0969	-0.4745	-0.0633	1.4765	0.1434	0.0238	-0.25	-0.1202	-0.6303	0.6511	-0.0405	0.1943	-0.2407	-0.0398	-0.1699	0.5468	0.1061	-0.196	0.8844	-0.0268	0.4646	102.3346	-81.8887	43.615
70	0.0399	0.0036	-0.0112	0.4031	0.184	0.0917	-0.1033	-0.0095	0.372	-0.4601	-0.0039	0.3449	-0.3137	-0.0672	-0.2347	0.1297	0.495	-0.1341	0.0218	-0.0484	0.4813	99.8081	-80.3956	28.7583
71	0.0887	-0.06	-0.1577	0.0912	0.0864	0.2118	-0.1455	0.0264	0.1547	0.1523	-0.0934	0.2846	-0.0809	-0.3377	0.015	0.7043	-0.1575	0.1828	0.1092	-0.2317	0.4492	98.1511	-88.428	29.0448
72	0.1921	0.013	-0.144	0.0119	-0.0399	0.1963	0.0783	-0.0856	0.0823	-0.0723	-0.0929	0.1781	-0.1099	-0.0632	0.0859	0.6036	-0.2566	-0.0197	0.1936	-0.0608	0.5362	93.6088	-95.2497	44.1589
73	0.0717	-0.0279	-0.0097	0.0312	-0.0254	0.0441	0.0791	0.1131	0.0064	-0.2525	-0.0606	-0.0096	0.0955	0.1329	0.1101	1.0645	0.0418	0.3224	0.402	0.4338	0.9456	101.6975	-123.5635	34.1991
74	0.2319	-0.1303	-0.313	0.0711	0.1699	0.4052	-0.1439	0.0943	-0.0129	0.1534	-0.223	-0.125	-0.1952	0.0648	-0.3356	0.628	-0.0603	0.089	0.1787	0.1871	0.7033	126.3512	-112.8112	18.6751
75	0.0094	0.0032	-0.0232	0.0013	-0.0095	0.0346	0.0551	-0.0247	-0.2115	0.017	-0.1794	-0.1945	-0.24	-0.1399	0.0001	0.73	-0.1077	0.161	0.6802	0.278	0.64	127.2646	-111.0658	7.9598
76	0.1787	0.1268	0.0973	0.1797	-0.1182	0.3362	-0.0547	0.3401	0.0387	-0.0116	-0.2499	0.3604	-0.2475	-0.4553	-0.0063	0.4304	-0.1319	0.0243	0.9911	0.1148	0.5958	114.3326	-108.1291	14.0708
77	0.1463	-0.0104	0.0966	-0.0052	-0.0011	0.0651	0.1781	-0.3463	0.3489	-0.2654	0.0247	-0.1507	-0.1924	-0.1451	0.0008	0.5277	-0.1887	0.1118	0.3118	0.0132	0.407	119.202	-96.6754	27.0759
78	0.2423	-0.028	-0.0266	0.0077	0.0301	0.1396	-0.1642	0.0873	-0.0262	0.1521	-0.2451	-0.2199	0.1139	0.0072	-0.1853	0.4589	0.1418	-0.0954	0.5217	-0.0122	0.4371	114.1185	-99.3397	23.7597
79	0.0758	0.039	-0.0048	0.385	-0.3582	0.9352	-0.0106	-0.115	0.0233	-0.0527	-0.0599	-0.134	0.3571	0.1811	-0.062	0.65	-0.203	-0.1503	0.456	-0.1339	0.6548	112.3762	-109.8002	18.9011
80	0.2158	0.1145	0.0548	0.0684	0.073	0.2885	0.2144	0.0832	0.01	0.0512	0.0666	-0.0618	-0.152	0.0433	0.3353	0.7429	0.3706	-0.0645	1.2079	-0.5445	0.5454	98.3342	-101.4637	12.2915
81	0.2316	-0.2391	-0.0407	0.4594	-0.1603	0.1906	-0.229	-0.0413	0.2232	-0.0241	-0.1385	0.1191	-0.3252	-0.1739	-1.7854	0.6965	-0.2298	-0.4784	0.8279	-0.1655	0.5277	108.6686	-118.6403	7.6026
82	0.0112	-0.0228	-0.0074	0.0399	0.0172	0.0055	-0.0638	0.0088	0.0768	0.069	-0.0854	0.1033	-0.0346	0.1551	0.0001	1.0639	-0.4035	0.1408	0.9081	-0.0621	1.0117	9.3453	-115.6529	54.2321
83	0.0644	0.0628	-0.0193	0.0628	-0.02	0.0021	0.0963	-0.0007	-0.0467	0.1659	-0.0276	-0.2163	0.0554	0.0348	0.1608	0.3125	-0.1524	-0.0186	0.5946	-0.4748	0.8836	0.6111	-101.9271	38.4234
84	0.1895	0.2869	0.2145	0.6063	0.1492	0.4708	-0.2634	0.1415	0.0851	-0.0764	-0.0953	-0.0001	0.0982	0.1298	-0.3112	0.4251	-0.1985	0.2807	0.2282	-0.0227	0.5689	-8.8978	-104.4059	40.2217
85	0.0583	-0.0319	-0.0492	0.0793	-0.0591	0.0983	0.0068	-0.4668	-0.4757	-0.2104	-0.3598	0.1556	0.227	0.2303	-0.0015	0.4711	0.0507	0.0113	1.1021	-0.0163	0.6428	-6.5035	-103.2034	53.0407
86	0.2047	-0.2072	0.0476	1.0453	-0.5732	0.9934	-0.3249	0.021	-0.038	-0.3276	-0.0934	-0.3621	0.0597	0.0653	-0.947	0.4266	0.0539	-0.0528	0.6428	-0.4267	0.6767	4.2667	-95.4711	53.4589
87	0.3134	-0.2199	-0.1295	0.2862	0.288	0.3693	0.3445	-0.0972	0.1529	-0.6459	0.4297	0.237	-0.1762	0.0188	0.2134	0.5732	0.1497	0.1306	0.7429	0.3093	0.6632	9.9504	-89.2642	47.9259
88	0.0074	0.011	-0.0181	0.0248	0.0058	0.1989	0.4066	-0.2434	-0.0322	0.0305	-0.0954	0.0734	-0.0447	-0.0137	0.3267	0.3468	-0.191	0.0469	0.168	0.0251	0.5323	6.5458	-91.7294	53.017
89	0.0173	-0.0426	-0.0278	0.1178	0.1647	0.2075	0.2203	0.0173	0.3088	0.3257	-0.0103	0.0516	0.04	-0.1228	0.0132	0.5421	-0.2517	-0.1108	0.2024	0.1509	0.419	-0.7004	-98.9668	60.0433
90	0.142	-0.0114	-0.0163	0.0242	-0.0546	0.1105	0.0877	-0.0276	0.0469	0.0187	-0.1071	-0.0848	0.3567	0.1301	0.165	0.6467	0.274	0.1123	0.9524	0.0968	0.3411	-9.4204	-110.9486	59.2364
91	0.6646	0.1467	-0.1818	0.1879	0.1568	0.3037	-0.081	0.0326	0.0846	-0.0493	-0.0252	0.0002	-0.0616	0.0039	-0.644	0.8158	-0.3755	0.4372	0.9019	0.3909	0.5942	-28.6244	-98.4891	78.6225
92	0.2845	-0.2025	-0.0597	0.233	0.144	0.135	0.0428	-0.0348	-0.0886	0.2982	-0.1004	0.4162	-0.208	-0.1019	0.0093	0.6625	0.2274	-0.0378	-0.1238	-0.1802	0.7806	-20.0251	-69.2362	70.4184
93	0.0846	0.1166	0.0898	0.1567	0.1099	0.0831	-0.3906	-0.2056	-0.0048	0.1107	-0.1505	0.7477	-0.083	-0.1648	-0.8695	0.4424	0.3876	-0.0663	-0.5048	0.1722	0.4208	-15.882	-80.6529	61.4335
94	0.5993	0.2615	0.1754	0.1576	0.006	0.1183	-0.0508	-0.3243	-0.1734	0.5582	-0.0472	0.0574	0.0255	-0.246	0.1672	0.6374	0.256	0.0554	0.6219	-0.2263	0.1814	-11.9862	-76.1478	81.3133
95	0.2194	0.0428	0.0423	0.001	0.03	0.1309	0.0803	-0.1043	-0.0194	0.0139	0.1106	-0.1842	-0.0968	0.0541	0.115	1.0967	-0.3314	-0.4369	0.4396	-0.2837	0.6583	11.7263	-72.8996	94.9686
96	0.6522	-0.3341	-0.0419	0.4019	0.2574	0.2124	-0.1103	-0.1881	0.117	0.125	-0.1016	0.4067	0.1524	-0.0006	-0.2211	0.4637	-0.1111	-0.1211	0.3891	-0.3147	0.5403	25.9177	-73.5077	63.9836
97	0.2297	0.3217	0.0451	0.4195	0.0806	0.1905	-0.1066	-0.3186	-0.0562	0.2606	-0.1209	0.0375	-0.4685	0.2976	-0.4209	0.6236	-0.3288	-0.1342	-0.0903	0.4718	0.2139	14.864	-76.0775	67.4563
98	0.262	0.1586	-0.0368	0.2468	-0.0056	-0.0121	0.245	-0.2269	0.2155	0.0041	-0.2133	-0.1934	-0.0422	0.0701	-0.0564	0.8691	-0.3741	-0.1757	-0.482	0.2376	0.2451	9.0418	-70.6445	66.3186
99	0.2918	-0.0324	-0.4947	1.2361	0.4668	0.9849	0.1028	-0.1033	-0.2933	0.2684	0.4202	0.0031	0.0954	-0.0327	1.4592	0.239	-0.1639	-0.6742	0.229	0.2073	0.5802	20.9678	-87.5788	72.5811
100	0.0091	0.0338	-0.0185	0.0587	-0.0531	0.0338	-0.2476	-0.1357	-0.2379	0.3992	0.1266	0.5092	0.1891	0.117	-0.0024	1.0057	-0.2664	-0.241	0.9746	-0.0505	0.7645	-11.5937	-115.1319	-20.158
101	0.4396	-0.0792	0.1651	0.2825	-0.2479	0.2452	-0.1348	-0.3453	0.019	-0.1209	-0.2435	0.1	-0.0703	0.582	-0.0708	0.9729	0.1811	0.07	0.9222	-0.2017	0.7525	-0.6988	-101.7306	-0.8105
102	0.1357	0.0413	0.062	0.3384	-0.1992	0.166	-0.1462	0.1436	0.1996	0.0286	-0.0818	-0.1101	-0.0385	0.1417	-0.3734	0.2137	0.1269	-0.1605	0.7843	0.5953	0.6268	8.7888	-104.1254	-2.5336
103	-0.0027	-0.0033	-0.0099	0.0584	0.0734	0.0753	-0.2618	0.3265	-0.2807	0.2979	0.0846	-0.0941	-0.0546	0.193	-0.0002	0.7353	0.0192	0.1324	0.6995	0.1607	0.7574	9.8693	-104.2691	-14.8759
104	0.269	-0.1333	0.0144	0.266	-0.016	0.0723	0.2459	0.0634	0.7812	0.0989	-0.3589	0.2431	-0.1648	0.0468	-0.0034	0.5806	-0.088	-0.0948	0.2938	0.0024	0.7542	-0.3643	-98.5404	-15.8498
105	0.1074	0.1528	0.0194	0.2458	0.0721	0.0324	-0.1319	0.067	0.1831	0.0883	-0.1216	0	-0.3747	-0.0302	-0.5154	0.593	0.0944	-0.127	0.2444	0.3662	0.5335	-9.9773	-89.0641	-10.3468
106	0.0242	-0.0287	0.0196	0.0338	-0.0229	0.0254	0.3978	0.1881	-0.1537	-0.2598	-0.0604	0.1334	0.3558	-0.0227	-0.0004	0.8949	0.1097	0.009	0.8475	0.11	0.7993	-6.539	-91.4976	-15.4535
107	0.9023	-0.3905	0.1987	0.2112	-0.1784	0.2958	-0.0802	0.4449	-0.3475	-0.5618	-0.1942	-0.1098	0.5062	-0.0942	-0.0107	0.9914	-0.3618	0.1545	0.555	0.0308	0.6855	0.7832	-98.735	-22.4327
108	0.0024	-0.0106	0.0017	0.1417	-0.001	0.2168	0.0434	-0.0797	0.092	0.1106	0.0293	0.222	0.27	-0.0029	0.1456	0.7886	0.281	0.0244	0.3061	-0.187	0.4344	9.519	-110.6577	-21.5461
109	0.0586	-0.0514	-0.0182	0.0411	0.018	0.0915	0.3964	0.4667	0.9434	0.1551	0.1793	0.0452	-0.6446	0.3355	0.0018	0.4011	-0.1055	0.2072	0.9109	0.0169	0.9486	28.9417	-99.3148	-40.7661
110	0.1906	-0.0794	0.2494	0.0854	-0.0942	0.332	-0.3622	-0.0226	0.1375	-0.0677	-0.069	-0.3986	0.0109	-0.3239	-0.0423	1.2289	-0.4447	0.3158	1.5663	-0.0971	1.264	27.529	-70.0636	-27.8923
111	0.1944	-0.1309	-0.292	0.3489	0.2415	0.4814	0.4963	0.0184	-0.3206	-0.4294	-0.0607	-0.2014	-0.9213	-0.2994	-0.0112	1.0325	-0.2359	0.2066	1.5973	0.3986	0.9601	17.7399	-65.0069	-34.756
112	0.155	0.0623	0.1133	0.2924	0.1744	0.2367	0.0751	0.1184	-0.069	-0.4014	0.328	-0.0658	-0.6408	0.5578	0.0689	0.8472	-0.1036	0.1836	1.7124	0.3166	0.8447	15.7919	-78.4326	-24.6725
113	0.1001	0.0034	0.0373	0.0921	-0.0119	0.0172	-0.0539	0.0395	-0.1015	-0.2149	0.1743	0.057	0.0017	-0.0813	0.1152	1.3436	-0.5213	0.1805	0.6394	0.3612	0.5355	13.7529	-81.6691	-22.0468
114	0.0348	-0.0485	0.0183	0.1163	-0.0814	0.0416	0.1756	0.2671	0.1009	-0.3626	0.0007	-0.2068	-0.15	0.0431	0.0022	0.8405	-0.1754	0.1836	1.6473	-0.1053	0.9656	11.9165	-80.4796	-34.26
115	0.0363	-0.0559	0.0055	0.0698	0.0101	0.0259	0.0129	0.0127	0.0737	-0.0772	0.2518	0.0957	-0.2868	-0.0724	0.0001	1.1805	-0.1904	0.0441	1.2458	-0.2002	0.758	16.4568	-72.9654	-46.1018
116	0.4723	0.0615	-0.3847	1.0459	-0.133	0.3136	0.2017	0.0462	-0.097	0.5925	0.2731	0.4928	-0.0755	0.0129	0.0801	1.2387	0.123	-0.2438	1.5224	-0.1414	0.6942	-11.5869	-72.8162	-57.3451
117	0.0747	0.0834	-0.007	0.0758	-0.0118	-0.0017	0.0846	0.3316	0.0076	-0.0697	-0.1341	-0.2927	-0.0752	-0.2932	-0.0001	1.4059	0.04	0.4331	1.2242	-0.0402	1.1025	-24.5785	-65.8295	-28.6006
118	0.1139	-0.1244	0.1347	0.2071	-0.2506	0.2833	-0.126	-0.0168	-0.089	-0.0824	-0.1578	-0.2681	-0.0557	-0.0791	-0.2549	0.8588	0.6583	0.3627	1.3438	0.265	1.2088	-29.3855	-72.6977	-21.6423
119	0.3511	-0.2273	-0.1399	0.1886	0.1173	0.5701	0.3829	0.0412	-0.0015	-0.0957	0.115	0.0798	0.0677	0.0494	0.7913	0.7832	0.4167	0.0796	2.0609	0.4151	0.7297	-18.066	-77.8648	-29.3334
120	0.2787	-0.0592	0.0771	0.1698	-0.0006	0.0218	0.0559	-0.3293	-0.0809	-0.0799	-0.0125	-0.2204	0.0582	0.0072	0.0826	1.3364	0.3645	0.3192	0.9447	0.6183	1.0758	-5.2912	-65.7765	-25.3421
121	0.0839	-0.0662	0.0114	0.0535	0.0018	0.0037	0.5581	0.1578	-0.4751	0.1145	0.2315	0.2106	0.2661	-0.1596	-0.0003	1.0074	-0.0827	-0.1318	1.9567	0.0041	1.0981	-12.1967	-74.2575	-31.636
122	0.0102	0.0116	-0.0098	0.008	-0.0086	0.0074	-0.0184	-0.0649	0.1723	-0.2477	-0.0495	-0.0348	-0.0339	0.2008	0.0001	0.9907	0.3401	0.2982	0.9232	0.1194	0.679	-6.915	-90.9906	-32.0317
123	0.6787	0.7989	-0.099	0.9309	-0.1232	0.0113	-0.2242	-0.2394	-0.1903	-0.1718	-0.5216	0.077	-0.0888	0.0684	-0.496	0.593	0.1376	0.1952	1.2027	-0.3196	0.5615	-26.4026	-86.0028	-36.3151
124	-0.0006	-0.0002	-0.0011	-0.0094	0.003	0.0053	-0.2223	-0.069	0.0652	0.0342	0.2161	-0.4809	-0.1736	-0.1099	-0.0001	0.9951	-0.0373	0.1808	1.0113	-0.2361	1.029	84.2245	-113.2824	51.338
125	0.0852	-0.0097	0.0788	0.0337	-0.0046	0.0589	0.1166	-0.3915	0.0754	-0.1378	0.0421	-0.0744	0.1633	-0.2696	-0.0002	0.9703	-0.0367	-0.0526	0.6212	-0.0813	0.8985	69.5153	-121.8936	75.9104
126	0.4102	0.2582	-0.0017	0.2498	0.088	0.1226	-0.1797	0.1834	-0.3608	-0.046	-0.0462	0.0997	-0.0779	-0.1243	-0.3698	0.5065	0.1514	-0.0142	0.7	-0.3679	0.6055	58.3751	-123.8836	77.7392
127	0.1129	0.0764	0.0115	0.0308	-0.0345	0.0877	-0.2121	0.6707	-0.1991	0.1083	0.0872	-0.1086	0.0458	-0.3917	0.0002	0.7645	-0.0052	-0.1187	0.8654	0.0926	0.5801	60.6775	-125.0887	64.9002
128	0.6831	0.0831	0.2861	0.3739	0.2342	0.5008	0.3255	0.1736	-0.4042	0.0407	-0.0766	-0.0926	0.3112	0.1677	0.3689	0.5264	0.0144	0.2038	0.2148	-0.1551	0.6873	74.6405	-136.2373	67.5068
129	0.0149	-0.011	-0.0087	0.0133	-0.0005	0.0045	-0.0307	0.2023	0.0833	-0.2053	-0.2131	-0.2253	-0.2517	0.077	-0	0.7305	-0.2376	-0.1948	0.971	0.0948	0.7956	73.7553	-136.542	64.8654
130	0.1806	-0.0892	-0.2044	0.0425	0.096	0.2169	0.6614	0.2998	0.3863	-0.1154	-0.198	-0.2321	-0.5166	0.1415	0.0279	0.8086	-0.1759	-0.0343	1.1027	0.1001	0.5633	66.4441	-129.2931	57.8737
131	0.2293	-0.3371	-0.3463	0.6824	0.4845	0.5323	-0.0999	-0.4203	0.0147	0.2327	0.327	-0.2652	-0.2117	0.089	0.1826	0.4952	0.0173	-0.0768	1.2038	0.1618	0.4804	57.7375	-117.3609	58.724
132	0.0429	0.1051	0.0193	0.3256	0.0619	0.0627	-0.0741	0.283	-0.5083	-0.0874	0.2197	0.2078	0.0744	-0.1931	0.0619	0.6251	-0.2897	-0.1955	0.441	0.2007	1.1103	38.4175	-127.8688	39.6256
133	0.396	-0.1226	-0.4904	0.0503	0.1506	0.6031	-0.2944	-0.0267	-0.227	-0.1937	-0.3569	0.4087	0.1198	0.0285	-0.0949	1.1736	-0.5982	-0.3046	0.9334	0.1319	1.4878	39.7012	-157.8617	52.3687
134	0.0705	-0.084	-0.0502	0.1006	0.0559	0.0271	0.3556	-0.0697	0.0444	-0.2963	-0.0718	0.2154	0.5024	0.3958	0.156	1.038	0.1536	-0.2925	0.9982	-0.4978	1.0881	49.4625	-162.9852	45.5416
135	0.0593	0.0615	-0.0058	0.0947	-0.0161	-0.006	0.0847	-0.1793	0.2019	-0.4391	0.5144	0.3031	-0.0096	-0.2148	0.0503	0.8526	-0.0298	-0.0696	1.1508	-0.2892	0.8274	51.7559	-149.0649	55.9967
136	0.0531	-0.0375	0.0149	0.1268	0.1013	0.0865	-0.1065	-0.0769	-0.1758	-0.58	0.0119	0.2512	0.182	0.2566	0	0.7441	-0.2525	-0.0932	1.3575	0.1463	0.8809	55.3176	-147.5419	46.0334
137	0.4172	-0.0624	0.108	0.212	-0.1043	0.0638	0.2129	0.1308	0.0965	-0.2257	0.2953	0.0101	-0.067	-0.036	0.0123	1.117	-0.1466	0.0493	0.9855	-0.0879	0.4719	50.7716	-155.0644	34.1981
138	0.0476	0.0352	0.0264	0.0151	0.0087	0.0162	0.1163	0.0642	0.1638	0.3027	0.2069	-0.4059	0.0657	-0.0512	0.0004	0.9396	0.1941	0.0417	1.1668	0.107	0.7715	77.6708	-154.9248	22.0569
139	0.068	0.0466	0.0129	0.0345	0.0108	0.0005	-0.2471	0.2844	-0.1508	0.2551	-0.2021	0.116	0.151	0.1013	-0.0004	1.2017	-0.1052	-0.2528	1.3018	0.0239	1.0663	91.7899	-162.2147	50.8772
140	0.0163	0.0247	0.0132	0.0288	0.0298	0.0169	-0.0527	-0.1613	0.1087	-0.0859	-0.2352	0.2763	0.3383	-0.0144	0.0001	0.7079	0.0024	-0.1286	1.5399	-0.1262	0.9965	96.621	-155.3468	58.6297
141	0.4034	0.0165	-0.2004	0.6064	-0.3963	0.338	0.1138	0.1033	0.1499	-0.2709	0.2167	0.037	-0.3359	-0.0818	0.2059	0.8387	0.3746	0.1104	1.2402	-0.172	0.5723	89.0338	-147.9906	51.1541
142	0.0252	0.0945	-0.0311	0.3487	-0.1047	0.0361	0.0423	-0.181	-0.2254	-0.0471	0.0892	0.4374	0.1469	0.2754	0.1215	1.053	0.3179	-0.2967	1.1622	-0.2351	0.7246	74.8048	-158.8939	53.0248
143	0.075	-0.0681	-0.0144	0.0534	0.0025	0.0131	0.5627	0.0462	0.1528	-0.065	0.4205	-0.0303	0.2469	0.0081	-0.0003	1.1397	0.1595	0.0988	1.6709	0.1454	0.9409	79.4292	-153.7757	48.6587
144	0.0948	0.0769	-0.0614	0.0594	-0.0483	0.0403	-0.0129	0.0293	-0.1565	-0.0329	-0.1026	0.1173	-0.0864	-0.191	0.0017	1.0024	0.3516	0.0932	0.5676	-0.2497	0.6807	74.1738	-137.0648	48.2413
145	0.6462	0.6669	-0.4016	0.6786	-0.4087	0.2568	-0.1773	-0.1461	0.1146	-0.0546	-0.6443	-0.1289	0.2848	0.0217	-0.4469	0.4306	-0.1183	-0.0257	1.1521	0.174	0.6226	93.6136	-142.0207	43.9856
146	0.1516	-0.0781	0.0132	0.0952	-0.0457	0.1551	-0.0081	-0.062	0.1877	0.3666	0.1198	0.123	-0.1694	0.0924	0.159	0.8745	-0.1289	-0.0942	0.1195	-0.1659	0.938	84.789	-12.2538	13.1557
147	0.6012	0.1818	0.0966	0.0817	-0.028	0.1251	0.1878	-0.1204	-0.1875	-0.2508	-0.307	-0.3987	-0.0025	-0.1238	0.0148	0.6453	0.1171	0.059	0.3135	-0.1292	0.5322	69.1754	-21.8009	38.7374
148	0.0478	-0.1162	-0.1055	0.3826	0.1434	0.3496	-0.241	-0.1058	-0.0446	0.0015	-0.1512	0.0401	-0.2547	-0.0698	-0.3325	0.4813	0.2184	-0.1668	0.2398	-0.1693	0.6415	58.3312	-23.228	40.0809
149	0.1835	-0.1275	-0.0253	0.0765	-0.0092	0.012	0.2658	-0.2777	0.4469	0.1782	-0.046	-0.054	-0.141	0.1171	0.4734	0.6706	0.135	-0.0279	0.7706	-0.5028	0.8632	57.4024	-23.0939	27.7511
150	0.0615	-0.056	-0.0947	0.0411	0.0796	0.1323	-0.0077	0.3856	-0.4497	0.2056	-0.1283	-0.6932	-0.2423	-0.1489	-0.0001	0.5212	0.0967	-0.0257	0.9953	0.0152	0.7869	67.617	-28.8569	26.8285
151	0.0557	-0.1296	-0.0314	0.4012	0.0491	0.0276	0.0627	0.0763	-0.0576	0.4665	0.334	0.4911	0.4746	0.3995	-0.0046	0.6489	-0.1257	-0.1374	0.8899	0.0746	0.5657	77.1947	-38.3881	32.393
152	0.6509	-0.5764	-0.1946	0.502	0.1657	0.2664	0.4585	0.302	0.2634	-0.2092	0.0193	-0.0383	-0.0519	0.0304	0.7461	0.4163	0.4165	0.0047	0.4507	-0.1648	0.5286	73.7797	-35.9206	27.2581
153	0.0669	-0.0391	-0.0422	0.0347	0.0432	0.0363	0.2269	-0.0777	-0.2758	-0.2365	0.0026	0.2312	0.0225	-0.149	0.0012	0.5057	0.0707	0.1286	0.2534	0.0729	0.4816	69.0753	-25.5393	24.9779
154	0.0139	-0.0099	0.0079	0.0044	-0.0059	0.0034	-0.2821	0.1375	0.0399	-0.1439	-0.224	-0.0999	-0.0106	-0.2503	0.0001	0.5686	0.0248	-0.0497	0.4423	-0.1199	0.6302	61.9805	-34.4976	11.5075
155	0.3015	-0.0889	-0.3443	0.1024	0.084	0.411	0.2782	0.0307	-0.0657	-0.2368	-0.0256	0.0143	-0.2901	0.1141	0.2127	0.6829	-0.0187	-0.2568	0.739	0.1769	0.1346	57.9157	-16.6759	21.0354
156	0.1537	0.0566	0.0625	0.0548	-0.0184	0.0972	0.0092	-0.0374	-0.2216	-0.0721	-0.0853	0.0549	0.116	-0.1273	-0.2656	0.8688	0.1496	-0.7173	1.2575	0.6104	0.6933	38.9986	-27.0601	1.612
157	-0.0105	-0.0463	0.0392	0.5186	-0.199	0.3152	0.0284	0.0786	-0.1022	-0.5112	-0.0365	0.0324	0.1807	-0.0231	-0.2906	0.6096	-0.1858	-0.0204	0.4214	-0.1603	0.6804	47.065	-59.3764	10.127
158	0.195	-0.0221	-0.0102	0.3644	0.0626	0.1582	0.2769	0.0188	0.1671	-0.2372	-0.0761	0.089	0.3063	-0.0158	0.289	0.6353	-0.0645	0.0718	0.1451	0.0068	0.6001	52.2485	-48.8277	12.1846
159	0.1134	0.0368	-0.1596	0.0044	-0.0457	0.2436	0.0563	0.3859	0.111	0.0205	0.0513	-0.488	-0.027	-0.3083	-0.0176	1.0618	0.2385	0.2623	0.5671	-0.0293	0.7861	78.3039	-54.7174	-15.2039
160	0.0869	0.0575	-0.0359	0.0966	0.0566	0.1282	0.1161	-0.072	0.0766	0.1256	0.1101	0.0183	0.0249	0.162	0.1875	0.691	0.4697	0.2211	0.7454	-0.2479	0.5176	91.7636	-61.6297	14.2359
161	0.0174	0.0286	-0.0051	0.0561	-0.0006	0.047	-0.1961	-0.284	-0.0156	0.2281	-0.1586	0.3534	0.0294	-0.1806	-0.1596	0.4797	0.343	0.0181	0.515	-0.1177	0.3055	96.6344	-54.7682	21.123
162	0.1918	-0.1337	0.0958	0.1447	-0.1038	0.0711	-0.0705	0.0148	-0.0311	-0.0697	0.2417	-0.1391	0.0199	0.1303	0.2464	0.5472	0.3542	0.259	0.4598	-0.2069	0.6205	89.1165	-47.4208	13.6707
163	-0.011	0.0042	0.0019	-0.0043	0.0224	0.1051	-0.0956	0.185	-0.3565	-0.123	-0.3709	0.4644	0.4382	-0.0524	-0.3494	0.954	0.2111	0.3285	-0.0098	-0.4087	0.3671	73.886	-56.7041	14.3731
164	0.088	-0.0183	0.092	0.2179	0.0509	0.1083	0.2122	0.0223	-0.2334	0.1641	0.0656	0.2057	0.104	-0.0103	0.302	0.8381	0.1011	-0.1774	-0.075	-0.0386	0.4269	75.6949	-59.2188	16.6618
165	0.2064	0.0948	0.1191	0.0457	0.064	0.0813	0.143	0.2806	-0.1698	-0.2853	-0.0935	0.0476	-0.0207	0.0512	-0.0862	0.7019	0.4156	0.3635	0.3282	0.0162	0.6643	83.1357	-51.5997	8.8996
166	0.0175	0.0376	0.0505	0.0682	0.095	0.1317	0.0395	-0.0178	0.0074	0.1125	0.0846	0.0369	-0.0837	-0.1913	0.195	0.9335	-0.2009	-0.1326	0.7928	0.6382	0.6112	74.2936	-36.4589	10.6428
167	0.0235	0.0804	-0.0247	0.3626	-0.2577	0.3702	0.2305	0.0801	0.2164	-0.0821	0.1093	-0.0756	0.0115	0.0168	1.1254	0.2798	0.3748	0.7412	0.2543	0.2404	0.3263	93.7455	-41.5367	6.5473

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 5 through 28 )	A	5 - 28
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 29 through 106 )	A	29 - 106
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 107 through 217 )	A	107 - 217
4	X-RAY DIFFRACTION	4	chain 'C' and (resid 4 through 28 )	C	4 - 28
5	X-RAY DIFFRACTION	5	chain 'C' and (resid 29 through 50 )	C	29 - 50
6	X-RAY DIFFRACTION	6	chain 'C' and (resid 51 through 95 )	C	51 - 95
7	X-RAY DIFFRACTION	7	chain 'C' and (resid 96 through 173 )	C	96 - 173
8	X-RAY DIFFRACTION	8	chain 'C' and (resid 174 through 217 )	C	174 - 217
9	X-RAY DIFFRACTION	9	chain 'E' and (resid 12 through 29 )	E	12 - 29
10	X-RAY DIFFRACTION	10	chain 'E' and (resid 30 through 50 )	E	30 - 50
11	X-RAY DIFFRACTION	11	chain 'E' and (resid 51 through 65 )	E	51 - 65
12	X-RAY DIFFRACTION	12	chain 'E' and (resid 66 through 106 )	E	66 - 106
13	X-RAY DIFFRACTION	13	chain 'E' and (resid 107 through 140 )	E	107 - 140
14	X-RAY DIFFRACTION	14	chain 'E' and (resid 141 through 164 )	E	141 - 164
15	X-RAY DIFFRACTION	15	chain 'E' and (resid 165 through 192 )	E	165 - 192
16	X-RAY DIFFRACTION	16	chain 'E' and (resid 193 through 217 )	E	193 - 217
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 5 through 29 )	B	5 - 29
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 30 through 50 )	B	30 - 50
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 51 through 65 )	B	51 - 65
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 66 through 127 )	B	66 - 127
21	X-RAY DIFFRACTION	21	chain 'B' and (resid 128 through 151 )	B	128 - 151
22	X-RAY DIFFRACTION	22	chain 'B' and (resid 152 through 174 )	B	152 - 174
23	X-RAY DIFFRACTION	23	chain 'B' and (resid 175 through 192 )	B	175 - 192
24	X-RAY DIFFRACTION	24	chain 'B' and (resid 193 through 217 )	B	193 - 217
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 4 through 28 )	D	4 - 28
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 29 through 50 )	D	29 - 50
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 51 through 65 )	D	51 - 65
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 66 through 118 )	D	66 - 118
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 119 through 156 )	D	119 - 156
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 157 through 192 )	D	157 - 192
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 193 through 217 )	D	193 - 217
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 12 through 29 )	F	12 - 29
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 30 through 50 )	F	30 - 50
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 51 through 65 )	F	51 - 65
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 66 through 106 )	F	66 - 106
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 107 through 140 )	F	107 - 140
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 141 through 164 )	F	141 - 164
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 165 through 182 )	F	165 - 182
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 183 through 192 )	F	183 - 192
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 193 through 217 )	F	193 - 217
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 5 through 50 )	G	5 - 50
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 51 through 65 )	G	51 - 65
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 66 through 127 )	G	66 - 127
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 128 through 151 )	G	128 - 151
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 152 through 164 )	G	152 - 164
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 165 through 192 )	G	165 - 192
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 193 through 217 )	G	193 - 217
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 5 through 28 )	H	5 - 28
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 29 through 65 )	H	29 - 65
50	X-RAY DIFFRACTION	50	chain 'H' and (resid 66 through 134 )	H	66 - 134
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 135 through 192 )	H	135 - 192
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 193 through 217 )	H	193 - 217
53	X-RAY DIFFRACTION	53	chain 'I' and (resid 8 through 29 )	I	8 - 29
54	X-RAY DIFFRACTION	54	chain 'I' and (resid 30 through 50 )	I	30 - 50
55	X-RAY DIFFRACTION	55	chain 'I' and (resid 51 through 65 )	I	51 - 65
56	X-RAY DIFFRACTION	56	chain 'I' and (resid 66 through 106 )	I	66 - 106
57	X-RAY DIFFRACTION	57	chain 'I' and (resid 107 through 140 )	I	107 - 140
58	X-RAY DIFFRACTION	58	chain 'I' and (resid 141 through 164 )	I	141 - 164
59	X-RAY DIFFRACTION	59	chain 'I' and (resid 165 through 192 )	I	165 - 192
60	X-RAY DIFFRACTION	60	chain 'I' and (resid 193 through 217 )	I	193 - 217
61	X-RAY DIFFRACTION	61	chain 'J' and (resid 5 through 50 )	J	5 - 50
62	X-RAY DIFFRACTION	62	chain 'J' and (resid 51 through 65 )	J	51 - 65
63	X-RAY DIFFRACTION	63	chain 'J' and (resid 66 through 127 )	J	66 - 127
64	X-RAY DIFFRACTION	64	chain 'J' and (resid 128 through 151 )	J	128 - 151
65	X-RAY DIFFRACTION	65	chain 'J' and (resid 152 through 164 )	J	152 - 164
66	X-RAY DIFFRACTION	66	chain 'J' and (resid 165 through 192 )	J	165 - 192
67	X-RAY DIFFRACTION	67	chain 'J' and (resid 193 through 217 )	J	193 - 217
68	X-RAY DIFFRACTION	68	chain 'K' and (resid 4 through 28 )	K	4 - 28
69	X-RAY DIFFRACTION	69	chain 'K' and (resid 29 through 85 )	K	29 - 85
70	X-RAY DIFFRACTION	70	chain 'K' and (resid 86 through 156 )	K	86 - 156
71	X-RAY DIFFRACTION	71	chain 'K' and (resid 157 through 192 )	K	157 - 192
72	X-RAY DIFFRACTION	72	chain 'K' and (resid 193 through 217 )	K	193 - 217
73	X-RAY DIFFRACTION	73	chain 'L' and (resid 8 through 29 )	L	8 - 29
74	X-RAY DIFFRACTION	74	chain 'L' and (resid 30 through 50 )	L	30 - 50
75	X-RAY DIFFRACTION	75	chain 'L' and (resid 51 through 65 )	L	51 - 65
76	X-RAY DIFFRACTION	76	chain 'L' and (resid 66 through 127 )	L	66 - 127
77	X-RAY DIFFRACTION	77	chain 'L' and (resid 128 through 151 )	L	128 - 151
78	X-RAY DIFFRACTION	78	chain 'L' and (resid 152 through 164 )	L	152 - 164
79	X-RAY DIFFRACTION	79	chain 'L' and (resid 165 through 182 )	L	165 - 182
80	X-RAY DIFFRACTION	80	chain 'L' and (resid 183 through 192 )	L	183 - 192
81	X-RAY DIFFRACTION	81	chain 'L' and (resid 193 through 217 )	L	193 - 217
82	X-RAY DIFFRACTION	82	chain 'M' and (resid 22 through 35 )	M	22 - 35
83	X-RAY DIFFRACTION	83	chain 'M' and (resid 36 through 50 )	M	36 - 50
84	X-RAY DIFFRACTION	84	chain 'M' and (resid 51 through 65 )	M	51 - 65
85	X-RAY DIFFRACTION	85	chain 'M' and (resid 66 through 106 )	M	66 - 106
86	X-RAY DIFFRACTION	86	chain 'M' and (resid 107 through 127 )	M	107 - 127
87	X-RAY DIFFRACTION	87	chain 'M' and (resid 128 through 151 )	M	128 - 151
88	X-RAY DIFFRACTION	88	chain 'M' and (resid 152 through 164 )	M	152 - 164
89	X-RAY DIFFRACTION	89	chain 'M' and (resid 165 through 192 )	M	165 - 192
90	X-RAY DIFFRACTION	90	chain 'M' and (resid 193 through 217 )	M	193 - 217
91	X-RAY DIFFRACTION	91	chain 'N' and (resid 8 through 28 )	N	8 - 28
92	X-RAY DIFFRACTION	92	chain 'N' and (resid 29 through 106 )	N	29 - 106
93	X-RAY DIFFRACTION	93	chain 'N' and (resid 107 through 182 )	N	107 - 182
94	X-RAY DIFFRACTION	94	chain 'N' and (resid 183 through 217 )	N	183 - 217
95	X-RAY DIFFRACTION	95	chain 'O' and (resid 6 through 29 )	O	6 - 29
96	X-RAY DIFFRACTION	96	chain 'O' and (resid 30 through 85 )	O	30 - 85
97	X-RAY DIFFRACTION	97	chain 'O' and (resid 86 through 127 )	O	86 - 127
98	X-RAY DIFFRACTION	98	chain 'O' and (resid 128 through 182 )	O	128 - 182
99	X-RAY DIFFRACTION	99	chain 'O' and (resid 183 through 217 )	O	183 - 217
100	X-RAY DIFFRACTION	100	chain 'P' and (resid 16 through 35 )	P	16 - 35
101	X-RAY DIFFRACTION	101	chain 'P' and (resid 36 through 50 )	P	36 - 50
102	X-RAY DIFFRACTION	102	chain 'P' and (resid 51 through 65 )	P	51 - 65
103	X-RAY DIFFRACTION	103	chain 'P' and (resid 66 through 85 )	P	66 - 85
104	X-RAY DIFFRACTION	104	chain 'P' and (resid 86 through 127 )	P	86 - 127
105	X-RAY DIFFRACTION	105	chain 'P' and (resid 128 through 151 )	P	128 - 151
106	X-RAY DIFFRACTION	106	chain 'P' and (resid 152 through 164 )	P	152 - 164
107	X-RAY DIFFRACTION	107	chain 'P' and (resid 165 through 192 )	P	165 - 192
108	X-RAY DIFFRACTION	108	chain 'P' and (resid 193 through 217 )	P	193 - 217
109	X-RAY DIFFRACTION	109	chain 'Q' and (resid 6 through 28 )	Q	6 - 28
110	X-RAY DIFFRACTION	110	chain 'Q' and (resid 29 through 50 )	Q	29 - 50
111	X-RAY DIFFRACTION	111	chain 'Q' and (resid 51 through 85 )	Q	51 - 85
112	X-RAY DIFFRACTION	112	chain 'Q' and (resid 86 through 151 )	Q	86 - 151
113	X-RAY DIFFRACTION	113	chain 'Q' and (resid 152 through 164 )	Q	152 - 164
114	X-RAY DIFFRACTION	114	chain 'Q' and (resid 165 through 192 )	Q	165 - 192
115	X-RAY DIFFRACTION	115	chain 'Q' and (resid 193 through 217 )	Q	193 - 217
116	X-RAY DIFFRACTION	116	chain 'R' and (resid 6 through 29 )	R	6 - 29
117	X-RAY DIFFRACTION	117	chain 'R' and (resid 30 through 50 )	R	30 - 50
118	X-RAY DIFFRACTION	118	chain 'R' and (resid 51 through 65 )	R	51 - 65
119	X-RAY DIFFRACTION	119	chain 'R' and (resid 66 through 127 )	R	66 - 127
120	X-RAY DIFFRACTION	120	chain 'R' and (resid 128 through 151 )	R	128 - 151
121	X-RAY DIFFRACTION	121	chain 'R' and (resid 152 through 182 )	R	152 - 182
122	X-RAY DIFFRACTION	122	chain 'R' and (resid 183 through 192 )	R	183 - 192
123	X-RAY DIFFRACTION	123	chain 'R' and (resid 193 through 217 )	R	193 - 217
124	X-RAY DIFFRACTION	124	chain 'S' and (resid 9 through 28 )	S	9 - 28
125	X-RAY DIFFRACTION	125	chain 'S' and (resid 29 through 50 )	S	29 - 50
126	X-RAY DIFFRACTION	126	chain 'S' and (resid 51 through 65 )	S	51 - 65
127	X-RAY DIFFRACTION	127	chain 'S' and (resid 66 through 106 )	S	66 - 106
128	X-RAY DIFFRACTION	128	chain 'S' and (resid 107 through 151 )	S	107 - 151
129	X-RAY DIFFRACTION	129	chain 'S' and (resid 152 through 164 )	S	152 - 164
130	X-RAY DIFFRACTION	130	chain 'S' and (resid 165 through 192 )	S	165 - 192
131	X-RAY DIFFRACTION	131	chain 'S' and (resid 193 through 217 )	S	193 - 217
132	X-RAY DIFFRACTION	132	chain 'T' and (resid 5 through 28 )	T	5 - 28
133	X-RAY DIFFRACTION	133	chain 'T' and (resid 29 through 50 )	T	29 - 50
134	X-RAY DIFFRACTION	134	chain 'T' and (resid 51 through 85 )	T	51 - 85
135	X-RAY DIFFRACTION	135	chain 'T' and (resid 86 through 164 )	T	86 - 164
136	X-RAY DIFFRACTION	136	chain 'T' and (resid 165 through 192 )	T	165 - 192
137	X-RAY DIFFRACTION	137	chain 'T' and (resid 193 through 217 )	T	193 - 217
138	X-RAY DIFFRACTION	138	chain 'U' and (resid 5 through 28 )	U	5 - 28
139	X-RAY DIFFRACTION	139	chain 'U' and (resid 29 through 50 )	U	29 - 50
140	X-RAY DIFFRACTION	140	chain 'U' and (resid 51 through 65 )	U	51 - 65
141	X-RAY DIFFRACTION	141	chain 'U' and (resid 66 through 106 )	U	66 - 106
142	X-RAY DIFFRACTION	142	chain 'U' and (resid 107 through 151 )	U	107 - 151
143	X-RAY DIFFRACTION	143	chain 'U' and (resid 152 through 182 )	U	152 - 182
144	X-RAY DIFFRACTION	144	chain 'U' and (resid 183 through 192 )	U	183 - 192
145	X-RAY DIFFRACTION	145	chain 'U' and (resid 193 through 217 )	U	193 - 217
146	X-RAY DIFFRACTION	146	chain 'V' and (resid 8 through 29 )	V	8 - 29
147	X-RAY DIFFRACTION	147	chain 'V' and (resid 30 through 50 )	V	30 - 50
148	X-RAY DIFFRACTION	148	chain 'V' and (resid 51 through 65 )	V	51 - 65
149	X-RAY DIFFRACTION	149	chain 'V' and (resid 66 through 85 )	V	66 - 85
150	X-RAY DIFFRACTION	150	chain 'V' and (resid 86 through 127 )	V	86 - 127
151	X-RAY DIFFRACTION	151	chain 'V' and (resid 128 through 151 )	V	128 - 151
152	X-RAY DIFFRACTION	152	chain 'V' and (resid 152 through 164 )	V	152 - 164
153	X-RAY DIFFRACTION	153	chain 'V' and (resid 165 through 182 )	V	165 - 182
154	X-RAY DIFFRACTION	154	chain 'V' and (resid 183 through 192 )	V	183 - 192
155	X-RAY DIFFRACTION	155	chain 'V' and (resid 193 through 217 )	V	193 - 217
156	X-RAY DIFFRACTION	156	chain 'W' and (resid 5 through 28 )	W	5 - 28
157	X-RAY DIFFRACTION	157	chain 'W' and (resid 29 through 95 )	W	29 - 95
158	X-RAY DIFFRACTION	158	chain 'W' and (resid 96 through 217 )	W	96 - 217
159	X-RAY DIFFRACTION	159	chain 'X' and (resid 5 through 29 )	X	5 - 29
160	X-RAY DIFFRACTION	160	chain 'X' and (resid 30 through 50 )	X	30 - 50
161	X-RAY DIFFRACTION	161	chain 'X' and (resid 51 through 65 )	X	51 - 65
162	X-RAY DIFFRACTION	162	chain 'X' and (resid 66 through 106 )	X	66 - 106
163	X-RAY DIFFRACTION	163	chain 'X' and (resid 107 through 140 )	X	107 - 140
164	X-RAY DIFFRACTION	164	chain 'X' and (resid 141 through 164 )	X	141 - 164
165	X-RAY DIFFRACTION	165	chain 'X' and (resid 165 through 182 )	X	165 - 182
166	X-RAY DIFFRACTION	166	chain 'X' and (resid 183 through 192 )	X	183 - 192
167	X-RAY DIFFRACTION	167	chain 'X' and (resid 193 through 217 )	X	193 - 217