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- PDB-3u8j: Crystal structure of the acetylcholine binding protein (AChBP) fr... -

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Open data

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Basic information

Entry

Database: PDB / ID: 3u8j

Title

Crystal structure of the acetylcholine binding protein (AChBP) from Lymnaea stagnalis in complex with NS3531 (1-(pyridin-3-yl)-1,4-diazepane)

Components

Acetylcholine-binding protein

Keywords

Acetylcholine-binding protein/agonist /

Lymnaea stagnalis /

agonist / Ligand-bindig domain /

Acetylcholine / Acetylcholine-binding protein / Acetylcholine-binding protein-agonist complex

Function / homology

Function and homology information

acetylcholine receptor activity / acetylcholine-gated monoatomic cation-selective channel activity /

synaptic cleft / response to nicotine / neuron projection /

synapse /

membrane
Similarity search - Function

Biological species

Lymnaea stagnalis (great pond snail)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.35 Å

Authors

Rohde, L.A.H. / Ahring, P.K. / Jensen, M.L. / Nielsen, E.O. / Peters, D. / Helgstrand, C. / Krintel, C. / Harpsoe, K. / Gajhede, M. / Kastrup, J.S. / Balle, T.

Citation

Journal: J.Biol.Chem. / Year: 2012
Title: Intersubunit bridge formation governs agonist efficacy at nicotinic acetylcholine alpha 4 beta 2 receptors: unique role of halogen bonding revealed.
Authors: Rohde, L.A. / Ahring, P.K. / Jensen, M.L. / Nielsen, E. / Peters, D. / Helgstrand, C. / Krintel, C. / Harpse, K. / Gajhede, M. / Kastrup, J.S. / Balle, T.

History

Deposition	Oct 17, 2011	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 14, 2011	Provider: repository / Type: Initial release
Revision 1.1	Sep 18, 2013	Group: Database references
Revision 1.2	Jul 29, 2020	Group: Data collection / Derived calculations / Structure summary Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / struct_conn / struct_site / struct_site_gen Item: _chem_comp.name / _chem_comp.type ..._chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_role Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.3	Sep 13, 2023	Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewer	Molecule: MolmilJmol/JSmol

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Downloads & links

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Download

PDBx/mmCIF format	3u8j.cif.gz	719.4 KB	Display	PDBx/mmCIF format
PDB format	pdb3u8j.ent.gz	608.8 KB	Display	PDB format
PDBx/mmJSON format	3u8j.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/u8/3u8j ftp://data.pdbj.org/pub/pdb/validation_reports/u8/3u8j	HTTPS FTP

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Related structure data

Related structure data	3u8kC 3u8lC 3u8mC 3u8nC 1uw6S 1uv6 C: citing same article (ref.) S: Starting model for refinement
Similar structure data	1uv6-2 1uw6-3 1uw6-4 1uw6-1 1uw6-2 3wtn-2 4alx-2 1i9b-d 1uv6-1 5j5h-1 3wip-1 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#71 - Nov 2005 Acetylcholine Receptor similarity (5) #191 - Nov 2015 Glutamate-gated Chloride Receptors similarity (4)

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Assembly

Deposited unit

B: Acetylcholine-binding protein

A: Acetylcholine-binding protein

C: Acetylcholine-binding protein

D: Acetylcholine-binding protein

E: Acetylcholine-binding protein

F: Acetylcholine-binding protein

G: Acetylcholine-binding protein

J: Acetylcholine-binding protein

I: Acetylcholine-binding protein

H: Acetylcholine-binding protein

hetero molecules

241 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

B: Acetylcholine-binding protein

A: Acetylcholine-binding protein

C: Acetylcholine-binding protein

D: Acetylcholine-binding protein

E: Acetylcholine-binding protein

hetero molecules

defined by author&software
121 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

F: Acetylcholine-binding protein

G: Acetylcholine-binding protein

J: Acetylcholine-binding protein

I: Acetylcholine-binding protein

H: Acetylcholine-binding protein

hetero molecules

defined by author&software
121 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	72.350, 114.430, 247.370
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details
1	1	1	chain A and resid 1:12
2	1	1	chain B and resid 1:12
3	1	1	chain C and resid 1:12
4	1	1	chain D and resid 1:12
5	1	1	chain E and resid 1:12
6	1	1	chain F and resid 1:12
7	1	1	chain G and resid 1:12
8	1	1	chain H and resid 1:12
9	1	1	chain I and resid 1:12
10	1	1	chain J and resid 1:12
1	1	2	chain A and resid 16:20
2	1	2	chain B and resid 16:20
3	1	2	chain C and resid 16:20
4	1	2	chain D and resid 16:20
5	1	2	chain E and resid 16:20
6	1	2	chain F and resid 16:20
7	1	2	chain G and resid 16:20
8	1	2	chain H and resid 16:20
9	1	2	chain I and resid 16:20
10	1	2	chain J and resid 16:20
1	1	3	chain A and resid 26:42
2	1	3	chain B and resid 26:42
3	1	3	chain C and resid 26:42
4	1	3	chain D and resid 26:42
5	1	3	chain E and resid 26:42
6	1	3	chain F and resid 26:42
7	1	3	chain G and resid 26:42
8	1	3	chain H and resid 26:42
9	1	3	chain I and resid 26:42
10	1	3	chain J and resid 26:42
1	1	4	chain A and resid 43
2	1	4	chain B and resid 43
3	1	4	chain C and resid 43
4	1	4	chain D and resid 43
5	1	4	chain E and resid 43
6	1	4	chain F and resid 43
7	1	4	chain G and resid 43
8	1	4	chain H and resid 43
9	1	4	chain I and resid 43
1	1	5	chain A and resid 44:67
2	1	5	chain B and resid 44:67
3	1	5	chain C and resid 44:67
4	1	5	chain D and resid 44:67
5	1	5	chain E and resid 44:67
6	1	5	chain F and resid 44:67
7	1	5	chain G and resid 44:67
8	1	5	chain H and resid 44:67
9	1	5	chain I and resid 44:67
10	1	5	chain J and resid 44:67
1	1	6	chain A and resid 70:130
2	1	6	chain B and resid 70:130
3	1	6	chain C and resid 70:130
4	1	6	chain D and resid 70:130
5	1	6	chain E and resid 70:130
6	1	6	chain F and resid 70:130
7	1	6	chain G and resid 70:130
8	1	6	chain H and resid 70:130
9	1	6	chain I and resid 70:130
10	1	6	chain J and resid 70:130
1	1	7	chain A and resid 131
2	1	7	chain B and resid 131
3	1	7	chain C and resid 131
4	1	7	chain D and resid 131
5	1	7	chain E and resid 131
6	1	7	chain G and resid 131
7	1	7	chain H and resid 131
8	1	7	chain I and resid 131
9	1	7	chain J and resid 131
1	1	8	chain A and resid 132:152
2	1	8	chain B and resid 132:152
3	1	8	chain C and resid 132:152
4	1	8	chain D and resid 132:152
5	1	8	chain E and resid 132:152
6	1	8	chain F and resid 132:152
7	1	8	chain G and resid 132:152
8	1	8	chain H and resid 132:152
9	1	8	chain I and resid 132:152
10	1	8	chain J and resid 132:152
1	1	9	chain A and resid 153:154
2	1	9	chain B and resid 153:154
3	1	9	chain D and resid 153:154
4	1	9	chain E and resid 153:154
5	1	9	chain F and resid 153:154
6	1	9	chain G and resid 153:154
7	1	9	chain H and resid 153:154
8	1	9	chain I and resid 153:154
9	1	9	chain J and resid 153:154
1	1	10	chain A and resid 164:169
2	1	10	chain B and resid 164:169
3	1	10	chain C and resid 164:169
4	1	10	chain D and resid 164:169
5	1	10	chain E and resid 164:169
6	1	10	chain F and resid 164:169
7	1	10	chain G and resid 164:169
8	1	10	chain H and resid 164:169
9	1	10	chain I and resid 164:169
10	1	10	chain J and resid 164:169
1	1	11	chain A and resid 170
2	1	11	chain B and resid 170
3	1	11	chain C and resid 170
4	1	11	chain D and resid 170
5	1	11	chain E and resid 170
6	1	11	chain F and resid 170
7	1	11	chain G and resid 170
8	1	11	chain H and resid 170
9	1	11	chain J and resid 170
1	1	12	chain A and resid 171:189
2	1	12	chain B and resid 171:189
3	1	12	chain C and resid 171:189
4	1	12	chain D and resid 171:189
5	1	12	chain E and resid 171:189
6	1	12	chain F and resid 171:189
7	1	12	chain G and resid 171:189
8	1	12	chain H and resid 171:189
9	1	12	chain I and resid 171:189
10	1	12	chain J and resid 171:189
1	1	13	chain A and resid 190
2	1	13	chain B and resid 190
3	1	13	chain C and resid 190
4	1	13	chain D and resid 190
5	1	13	chain E and resid 190
6	1	13	chain G and resid 190
7	1	13	chain H and resid 190
8	1	13	chain I and resid 190
9	1	13	chain J and resid 190
1	1	14	chain A and resid 191:204
2	1	14	chain B and resid 191:204
3	1	14	chain C and resid 191:204
4	1	14	chain D and resid 191:204
5	1	14	chain E and resid 191:204
6	1	14	chain F and resid 191:204
7	1	14	chain G and resid 191:204
8	1	14	chain H and resid 191:204
9	1	14	chain I and resid 191:204
10	1	14	chain J and resid 191:204

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14

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Components

#1: Protein

Acetylcholine-binding protein / ACh-binding protein / AchBP

Mass: 23862.523 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Lymnaea stagnalis (great pond snail) / Production host:

Spodoptera frugiperda (fall armyworm) / Strain (production host): Sf9 / References: UniProt: P58154

#2: Chemical

ChemComp-09O / 1-(pyridin-3-yl)-1,4-diazepane

Mass: 177.246 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₁₀H₁₅N₃

#3: Chemical

ChemComp-SO4 / SULFATE ION /

Sulfate

Mass: 96.063 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: SO₄

#4: Sugar

ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE /

N-Acetylglucosamine

Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Formula: C₈H₁₅NO₆

Identifier	Type	Program
DGlcpNAcb	CONDENSED IUPAC CARBOHYDRATE SYMBOL	GMML 1.0
N-acetyl-b-D-glucopyranosamine	COMMON NAME	GMML 1.0
b-D-GlcpNAc	IUPAC CARBOHYDRATE SYMBOL	PDB-CARE 1.0
GlcNAc	SNFG CARBOHYDRATE SYMBOL	GMML 1.0

#5: Water

ChemComp-HOH / water /

Water

Mass: 18.015 Da / Num. of mol.: 525 / Source method: isolated from a natural source / Formula: H₂O

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Experimental details

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.15 Å³/Da / Density % sol: 42.67 %
Crystal grow	Temperature: 293 K / pH: 8 Details: 50mM Tris, 1.9M Ammonium sulfate, 1% PEG 400, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-1 / Wavelength: 0.933
Detector	Type: ADSC QUANTUM 210 / Detector: CCD / Date: Jan 1, 2010
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.933 Å / Relative weight: 1
Reflection	Resolution: 2.35→44.88 Å / Num. obs: 83502 / % possible obs: 97.1 % / Redundancy: 3 % / B_iso Wilson estimate: 23 Å² / R_merge(I) obs: 0.083 / R_sym value: 0.083 / Net I/σ(I): 9.1
Reflection shell	Resolution: 2.35→2.48 Å / Redundancy: 2.7 % / R_merge(I) obs: 0.268 / Mean I/σ(I) obs: 2.9 / R_sym value: 0.268 / % possible all: 88.6

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Processing

Software

Name	Version	Classification
SCALA	3.3.9	data scaling
PHENIX	1.6.4_486	refinement
PDB_EXTRACT	3.1	data extraction
MOSFLM		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1UW6: PENTAMER, CHAIN A-E

1uw6

Resolution: 2.35→44.88 Å / Occupancy max: 1 / Occupancy min: 0.5 / SU ML: 0.31 / Isotropic thermal model: Restrained / σ(F): 1.4 / Phase error: 23.75 / Stereochemistry target values: MLHL

	R_factor	Num. reflection	% reflection
R_free	0.258	1646	1.97 %
R_work	0.205	-	-
obs	0.206	83459	96.5 %
all	-	86107	-

Solvent computation

Shrinkage radii: 0.95 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 21.75 Å² / k_sol: 0.36 e/Å³

Displacement parameters

B_iso mean: 27.37 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	4.5502 Å²	-0 Å²	-0 Å²
2-	-	-2.705 Å²	-0 Å²
3-	-	-	-1.8452 Å²

Refinement step

Cycle: LAST / Resolution: 2.35→44.88 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16172	0	174	525	16871

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	16740
X-RAY DIFFRACTION	f_angle_d	1.01	22794
X-RAY DIFFRACTION	f_dihedral_angle_d	13.482	6226
X-RAY DIFFRACTION	f_chiral_restr	0.062	2587
X-RAY DIFFRACTION	f_plane_restr	0.004	2926

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	104	X-RAY DIFFRACTION	POSITIONAL
1	2	B	104	X-RAY DIFFRACTION	POSITIONAL	0.036
1	3	C	104	X-RAY DIFFRACTION	POSITIONAL	0.034
1	4	D	104	X-RAY DIFFRACTION	POSITIONAL	0.037
1	5	E	104	X-RAY DIFFRACTION	POSITIONAL	0.039
1	6	F	104	X-RAY DIFFRACTION	POSITIONAL	0.031
1	7	G	104	X-RAY DIFFRACTION	POSITIONAL	0.036
1	8	H	104	X-RAY DIFFRACTION	POSITIONAL	0.032
1	9	I	104	X-RAY DIFFRACTION	POSITIONAL	0.036
1	10	J	104	X-RAY DIFFRACTION	POSITIONAL	0.034
2	1	A	37	X-RAY DIFFRACTION	POSITIONAL
2	2	B	37	X-RAY DIFFRACTION	POSITIONAL	0.044
2	3	C	37	X-RAY DIFFRACTION	POSITIONAL	0.044
2	4	D	37	X-RAY DIFFRACTION	POSITIONAL	0.035
2	5	E	37	X-RAY DIFFRACTION	POSITIONAL	0.037
2	6	F	37	X-RAY DIFFRACTION	POSITIONAL	0.031
2	7	G	37	X-RAY DIFFRACTION	POSITIONAL	0.045
2	8	H	37	X-RAY DIFFRACTION	POSITIONAL	0.035
2	9	I	37	X-RAY DIFFRACTION	POSITIONAL	0.041
2	10	J	37	X-RAY DIFFRACTION	POSITIONAL	0.033
3	1	A	129	X-RAY DIFFRACTION	POSITIONAL
3	2	B	129	X-RAY DIFFRACTION	POSITIONAL	0.045
3	3	C	129	X-RAY DIFFRACTION	POSITIONAL	0.05
3	4	D	129	X-RAY DIFFRACTION	POSITIONAL	0.039
3	5	E	129	X-RAY DIFFRACTION	POSITIONAL	0.047
3	6	F	129	X-RAY DIFFRACTION	POSITIONAL	0.036
3	7	G	129	X-RAY DIFFRACTION	POSITIONAL	0.055
3	8	H	129	X-RAY DIFFRACTION	POSITIONAL	0.043
3	9	I	129	X-RAY DIFFRACTION	POSITIONAL	0.044
3	10	J	129	X-RAY DIFFRACTION	POSITIONAL	0.043
4	1	A	9	X-RAY DIFFRACTION	POSITIONAL
4	2	B	9	X-RAY DIFFRACTION	POSITIONAL	0.067
4	3	C	9	X-RAY DIFFRACTION	POSITIONAL	0.024
4	4	D	9	X-RAY DIFFRACTION	POSITIONAL	0.022
4	5	E	9	X-RAY DIFFRACTION	POSITIONAL	0.026
4	6	F	9	X-RAY DIFFRACTION	POSITIONAL	0.041
4	7	G	9	X-RAY DIFFRACTION	POSITIONAL	0.042
4	8	H	9	X-RAY DIFFRACTION	POSITIONAL	0.044
4	9	I	9	X-RAY DIFFRACTION	POSITIONAL	0.04
5	1	A	205	X-RAY DIFFRACTION	POSITIONAL
5	2	B	205	X-RAY DIFFRACTION	POSITIONAL	0.046
5	3	C	205	X-RAY DIFFRACTION	POSITIONAL	0.045
5	4	D	205	X-RAY DIFFRACTION	POSITIONAL	0.038
5	5	E	205	X-RAY DIFFRACTION	POSITIONAL	0.047
5	6	F	205	X-RAY DIFFRACTION	POSITIONAL	0.046
5	7	G	205	X-RAY DIFFRACTION	POSITIONAL	0.047
5	8	H	205	X-RAY DIFFRACTION	POSITIONAL	0.045
5	9	I	205	X-RAY DIFFRACTION	POSITIONAL	0.04
5	10	J	205	X-RAY DIFFRACTION	POSITIONAL	0.051
6	1	A	463	X-RAY DIFFRACTION	POSITIONAL
6	2	B	463	X-RAY DIFFRACTION	POSITIONAL	0.046
6	3	C	463	X-RAY DIFFRACTION	POSITIONAL	0.077
6	4	D	455	X-RAY DIFFRACTION	POSITIONAL	0.047
6	5	E	455	X-RAY DIFFRACTION	POSITIONAL	0.047
6	6	F	463	X-RAY DIFFRACTION	POSITIONAL	0.046
6	7	G	463	X-RAY DIFFRACTION	POSITIONAL	0.049
6	8	H	463	X-RAY DIFFRACTION	POSITIONAL	0.047
6	9	I	463	X-RAY DIFFRACTION	POSITIONAL	0.048
6	10	J	463	X-RAY DIFFRACTION	POSITIONAL	0.05
7	1	A	9	X-RAY DIFFRACTION	POSITIONAL
7	2	B	9	X-RAY DIFFRACTION	POSITIONAL	0.034
7	3	C	9	X-RAY DIFFRACTION	POSITIONAL	0.048
7	4	D	9	X-RAY DIFFRACTION	POSITIONAL	0.031
7	5	E	9	X-RAY DIFFRACTION	POSITIONAL	0.052
7	6	G	9	X-RAY DIFFRACTION	POSITIONAL	0.035
7	7	H	9	X-RAY DIFFRACTION	POSITIONAL	0.042
7	8	I	9	X-RAY DIFFRACTION	POSITIONAL	0.014
7	9	J	9	X-RAY DIFFRACTION	POSITIONAL	0.04
8	1	A	162	X-RAY DIFFRACTION	POSITIONAL
8	2	B	162	X-RAY DIFFRACTION	POSITIONAL	0.046
8	3	C	162	X-RAY DIFFRACTION	POSITIONAL	0.05
8	4	D	162	X-RAY DIFFRACTION	POSITIONAL	0.047
8	5	E	162	X-RAY DIFFRACTION	POSITIONAL	0.04
8	6	F	162	X-RAY DIFFRACTION	POSITIONAL	0.042
8	7	G	162	X-RAY DIFFRACTION	POSITIONAL	0.048
8	8	H	162	X-RAY DIFFRACTION	POSITIONAL	0.045
8	9	I	162	X-RAY DIFFRACTION	POSITIONAL	0.046
8	10	J	162	X-RAY DIFFRACTION	POSITIONAL	0.048
9	1	A	15	X-RAY DIFFRACTION	POSITIONAL
9	2	B	15	X-RAY DIFFRACTION	POSITIONAL	0.037
9	3	D	15	X-RAY DIFFRACTION	POSITIONAL	0.057
9	4	E	15	X-RAY DIFFRACTION	POSITIONAL	0.055
9	5	F	15	X-RAY DIFFRACTION	POSITIONAL	0.067
9	6	G	15	X-RAY DIFFRACTION	POSITIONAL	0.1
9	7	H	15	X-RAY DIFFRACTION	POSITIONAL	0.034
9	8	I	15	X-RAY DIFFRACTION	POSITIONAL	0.086
9	9	J	15	X-RAY DIFFRACTION	POSITIONAL	0.077
10	1	A	56	X-RAY DIFFRACTION	POSITIONAL
10	2	B	56	X-RAY DIFFRACTION	POSITIONAL	0.041
10	3	C	56	X-RAY DIFFRACTION	POSITIONAL	0.039
10	4	D	56	X-RAY DIFFRACTION	POSITIONAL	0.041
10	5	E	56	X-RAY DIFFRACTION	POSITIONAL	0.039
10	6	F	56	X-RAY DIFFRACTION	POSITIONAL	0.042
10	7	G	56	X-RAY DIFFRACTION	POSITIONAL	0.044
10	8	H	56	X-RAY DIFFRACTION	POSITIONAL	0.041
10	9	I	56	X-RAY DIFFRACTION	POSITIONAL	0.048
10	10	J	56	X-RAY DIFFRACTION	POSITIONAL	0.037
11	1	A	11	X-RAY DIFFRACTION	POSITIONAL
11	2	B	11	X-RAY DIFFRACTION	POSITIONAL	0.104
11	3	C	11	X-RAY DIFFRACTION	POSITIONAL	0.041
11	4	D	11	X-RAY DIFFRACTION	POSITIONAL	0.108
11	5	E	11	X-RAY DIFFRACTION	POSITIONAL	0.078
11	6	F	11	X-RAY DIFFRACTION	POSITIONAL	0.056
11	7	G	11	X-RAY DIFFRACTION	POSITIONAL	0.034
11	8	H	11	X-RAY DIFFRACTION	POSITIONAL	0.069
11	9	J	11	X-RAY DIFFRACTION	POSITIONAL	0.045
12	1	A	150	X-RAY DIFFRACTION	POSITIONAL
12	2	B	150	X-RAY DIFFRACTION	POSITIONAL	0.052
12	3	C	150	X-RAY DIFFRACTION	POSITIONAL	0.056
12	4	D	150	X-RAY DIFFRACTION	POSITIONAL	0.048
12	5	E	150	X-RAY DIFFRACTION	POSITIONAL	0.046
12	6	F	150	X-RAY DIFFRACTION	POSITIONAL	0.048
12	7	G	150	X-RAY DIFFRACTION	POSITIONAL	0.043
12	8	H	150	X-RAY DIFFRACTION	POSITIONAL	0.043
12	9	I	150	X-RAY DIFFRACTION	POSITIONAL	0.051
12	10	J	150	X-RAY DIFFRACTION	POSITIONAL	0.046
13	1	A	9	X-RAY DIFFRACTION	POSITIONAL
13	2	B	9	X-RAY DIFFRACTION	POSITIONAL	0.059
13	3	C	9	X-RAY DIFFRACTION	POSITIONAL	0.028
13	4	D	9	X-RAY DIFFRACTION	POSITIONAL	0.018
13	5	E	9	X-RAY DIFFRACTION	POSITIONAL	0.027
13	6	G	9	X-RAY DIFFRACTION	POSITIONAL	0.03
13	7	H	9	X-RAY DIFFRACTION	POSITIONAL	0.042
13	8	I	9	X-RAY DIFFRACTION	POSITIONAL	0.082
13	9	J	9	X-RAY DIFFRACTION	POSITIONAL	0.089
14	1	A	119	X-RAY DIFFRACTION	POSITIONAL
14	2	B	119	X-RAY DIFFRACTION	POSITIONAL	0.045
14	3	C	119	X-RAY DIFFRACTION	POSITIONAL	0.045
14	4	D	119	X-RAY DIFFRACTION	POSITIONAL	0.047
14	5	E	119	X-RAY DIFFRACTION	POSITIONAL	0.043
14	6	F	119	X-RAY DIFFRACTION	POSITIONAL	0.046
14	7	G	119	X-RAY DIFFRACTION	POSITIONAL	0.043
14	8	H	119	X-RAY DIFFRACTION	POSITIONAL	0.044
14	9	I	119	X-RAY DIFFRACTION	POSITIONAL	0.044
14	10	J	119	X-RAY DIFFRACTION	POSITIONAL	0.045

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 (%)
2.35-2.4191	0.3356	114	0.266	5949	X-RAY DIFFRACTION	85
2.4191-2.4972	0.3569	123	0.26	6418	X-RAY DIFFRACTION	92
2.4972-2.5865	0.34	150	0.2452	6605	X-RAY DIFFRACTION	95
2.5865-2.69	0.277	139	0.2355	6770	X-RAY DIFFRACTION	97
2.69-2.8124	0.2847	124	0.2111	6934	X-RAY DIFFRACTION	99
2.8124-2.9607	0.264	127	0.2139	6943	X-RAY DIFFRACTION	99
2.9607-3.1461	0.2906	145	0.2089	6981	X-RAY DIFFRACTION	99
3.1461-3.3889	0.2784	131	0.2051	6986	X-RAY DIFFRACTION	99
3.3889-3.7298	0.2273	127	0.1944	6982	X-RAY DIFFRACTION	99
3.7298-4.2692	0.2289	148	0.1767	7073	X-RAY DIFFRACTION	99
4.2692-5.3773	0.2006	171	0.1675	6999	X-RAY DIFFRACTION	99
5.3773-44.8861	0.2386	147	0.2077	7173	X-RAY DIFFRACTION	96

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	0.0129	-0.004	0.0135	0.0049	-0.0051	0.0145	0.2771	-0.0268	0.0827	-0.1012	-0.0406	0.1293	0.1813	-0.3143	0.0003	0.2059	-0.092	0.0448	0.2017	-0.0028	0.1276	-33.9973	-10.0643	9.9851
2	0.0059	-0.0046	-0.0108	0.0229	0.0142	0.0217	0.227	0.2898	0.0369	0.1695	-0.0878	-0.1539	-0.1137	-0.1042	0.0009	0.3361	0.0347	-0.0068	0.2771	-0.1423	0.2562	-3.0084	-10.4207	9.7858
3	0.5049	0.3484	0.0256	0.3218	-0.0686	0.093	-0.2829	0.3052	-0.0999	0.0448	0.1735	-0.0976	-0.0788	0.1101	0.0109	0.4568	0.125	0.0445	0.3809	0.1652	0.0833	6.8651	-6.2383	38.8057
4	0.0893	-0.0412	-0.0945	0.0236	0.0403	0.1024	-0.4166	-0.0509	-0.0771	0.0669	-0.5799	-0.1714	-0.0594	-0.1418	-0.0052	0.1569	0.0483	-0.1496	0.3059	-0.1139	0.4439	-17.98	-3.5733	56.8447
5	0.0332	0.0395	0.0647	0.0504	0.0709	0.136	0.2085	-0.0477	0.0754	0.1404	0.3435	-0.082	-0.2007	-0.0251	0.0009	0.2391	-0.0563	0.0153	0.3366	-0.0782	0.0943	-43.3885	-6.0025	39.217
6	0.0431	-0.0896	0.0973	0.187	-0.1958	0.2701	0.3248	-0.1347	-0.0945	0.0384	0.1966	-0.2371	0.0492	0.0658	0.0019	0.9865	-0.1002	0.2283	0.3472	0.0264	0.3069	-33.2303	48.3449	76.1452
7	0.1749	-0.1049	0.2125	0.8655	-0.6261	0.568	0.0676	0.0745	0.3284	0.0407	-0.2286	-0.4084	-0.0317	0.2434	-0.0112	0.3162	-0.1358	-0.0255	0.2087	-0.0115	0.1432	-32.1644	44.1822	106.8452
8	0.7565	0.3476	-0.1318	0.1688	0.0078	0.5274	-0.0282	-0.0496	0.0127	-0.0317	-0.0608	0.0411	-0.0036	-0.103	-0.2377	0.5369	0.1177	0.2318	0.7083	-0.5808	0.8323	-60.9651	42.5262	117.422
9	0.0868	0.0893	-0.2192	0.2633	0.0391	0.9616	0.0183	-0.0071	0.1736	-0.0669	-0.0367	-0.143	-0.0013	0.0022	-0.0754	1.3412	0.0292	-0.1883	0.0056	-0.0358	0.4006	-80.3172	45.9991	93.3713
10	0.5496	-0.6036	-0.0209	0.6743	-0.0641	0.6604	0.1516	-0.0883	0.1863	-0.178	0.1257	-0.1388	-0.1358	-0.2601	0.3369	0.2463	0.0315	0.1818	0.3255	0.0202	0.149	-63.3217	49.4649	67.7471
11	6.0379	1.8845	3.9821	6.8726	2.8107	3.0173	0.2273	-0.7141	-0.1241	1.5381	0.1361	0.2733	0.3698	-0.5116	0.0533	0.1498	0.0241	0.0123	-0.0001	0.0342	0.1609	-26.4979	-7.2291	15.0952
12	0.0921	-0.6721	-1.0263	6.9663	6.105	2.0008	-0.4984	-0.137	-0.3124	-0.0747	-0.2859	1.2777	0.2391	-0.4435	-0.7734	0.0133	0.0386	0.0094	0.1332	0.1435	0.296	-5.9242	-6.9782	18.132
13	3.9468	-2.587	-0.3591	5.7556	-1.8407	1.095	0.1061	0.4928	-0.4605	-0.7629	0.0869	0.636	0.3407	-0.13	-0.0591	0.0722	-0.0666	-0.1084	0.1928	0.0696	0.1108	-2.4009	-4.1936	38.2744
14	0.7009	0.4902	-0.0991	9.325	-3.7632	1.5327	-0.1357	-0.1971	-0.223	-1.4296	-0.2003	-1.4041	0.4865	0.2805	-0.0967	0.2341	-0.0719	0.0831	0.1287	0.0374	0.1981	-20.87	-2.77	47.8358
15	1.974	-0.2513	0.2055	0.1489	-0.0677	0.0364	0.1338	0.3966	0.0065	0.1809	-0.2841	-0.7291	0.0401	-0.0744	0.0066	0.1678	-0.1002	-0.0716	0.1194	0.1295	0.2415	-35.7877	-4.6954	33.6662
16	4.5199	0.2842	-0.33	0.4773	0.1162	0.0653	0.1497	-0.5269	0.4299	0.9987	0.0981	0.1515	0.107	0.0375	-0.0006	0.2952	-0.0296	-0.0491	0.0268	0.0321	0.3075	-41.7971	45.8426	79.4105
17	1.7557	0.7452	1.5336	1.2275	0.6947	1.5221	-0.3505	-0.159	0.7039	0.2307	-0.3248	1.0584	-0.3055	-0.2287	-0.0406	0.1807	0.021	-0.0595	0.0137	-0.0359	0.2841	-38.0199	43.0359	99.45
18	0.5308	-0.1572	-0.4285	0.6907	0.5471	0.6331	-0.2215	0.524	-0.2394	-0.9798	-0.1717	0.2541	-1.3354	-0.2093	0.0055	0.2464	-0.0234	-0.0594	0.0994	-0.1308	0.3274	-56.1207	41.5947	109.2987
19	7.3416	-2.0827	1.8855	0.598	-0.5095	0.5579	0.4714	0.3455	0.8803	-0.1122	-0.0305	-0.5323	-0.2223	0.2979	-0.0428	0.4198	-0.0229	0.0465	0.0708	-0.282	0.2032	-71.2942	43.5955	95.165
20	0.584	-0.5145	-0.096	0.7643	-1.0499	4.1459	-0.2372	-0.2881	0.815	-0.0772	-0.0336	-0.4528	-0.3542	0.5973	-0.1398	0.1096	0.0458	-0.0827	0.0687	-0.1328	0.2114	-62.7606	46.1541	76.6269
21	1.3861	0.3918	1.1862	0.3922	0.2678	1.2561	0.3459	-0.0538	-0.2749	-0.0564	0.0565	-0.0424	0.268	-0.0724	0.1046	0.1787	-0.0015	-0.0728	0.0192	0.0326	0.204	-11.5163	-0.9017	10.9182
22	0.5391	-0.9425	0.6914	1.6495	-1.2192	3.0474	-0.0933	-0.1995	-0.102	0.2198	0.2939	0.0991	-0.161	-0.5367	-0.098	0.2369	0.1424	-0.0272	0.1552	0.0398	0.0077	1.9434	1.6963	30.1766
23	0.3934	-0.506	0.5752	0.8526	-1.2108	1.94	-0.2642	0.37	-0.2448	-0.119	-0.1107	-0.2528	0.2381	-0.0652	-0.0165	0.0574	-0.1028	-0.0085	0.2603	0.1221	0.2583	-12.6335	4.4609	48.5286
24	1.067	1.3731	1.3956	3.2982	0.6702	2.6533	0.1207	0.1779	-0.3352	-0.4157	0.3335	0.1618	0.5011	0.4586	0.0268	0.0672	0.0108	-0.047	0.1576	0.0288	0.1	-34.8878	3.3594	40.9363
25	2.1054	-0.8198	-1.9091	0.8215	1.1001	2.6739	-0.2403	-0.2703	-0.3731	0.466	-0.1206	-0.0322	0.4388	0.3774	-0.066	0.2179	-0.0808	0.0582	0.119	0.0258	0.0667	-34.1907	0.1831	17.6193
26	2.818	-1.1623	-0.0836	1.3499	0.0309	0.0026	-0.23	-0.2506	0.1694	0.1578	0.2142	0.4278	0.1345	-0.0554	-0.0966	0.0747	-0.0602	0.1095	0.0986	0.006	0.1663	-55.591	39.9372	71.5383
27	1.158	1.9565	-0.0845	3.7464	-0.6117	0.5074	0.2263	-0.4379	0.0312	-0.1455	0.0777	0.1432	-0.4177	-0.2564	0.1353	0.278	-0.0627	-0.0378	0.316	0.0561	0.0057	-35.3165	38.2085	83.572
28	0.0611	0.0268	-0.016	0.0545	0.0323	0.0527	0.5931	-0.0846	0.113	0.1384	-0.2749	0.2184	0.1649	-0.1899	0.0004	0.3545	0.0459	0.0354	0.3594	-0.2297	0.3297	-40.9679	35.1095	106.2375
29	0.2205	-0.4866	0.0882	2.2844	-2.0391	2.8407	-0.2211	0.3791	-0.1588	0.261	-0.1762	-0.6244	0.0002	-0.0729	-0.1772	0.5693	0.0705	0.1671	0.1849	-0.1745	0.2624	-64.5244	34.7515	107.9555
30	0.0448	-0.0703	0.1013	0.1145	-0.154	0.2518	-0.1762	-0.1514	-0.1055	0.6833	0.2996	0.1902	-0.6035	-0.039	0.0057	0.4341	0.0307	0.0063	0.1062	-0.0235	0.1925	-73.7249	37.7883	86.2612
31	0.3766	-0.536	-0.3176	0.8293	0.6442	0.7377	0.1092	-0.0525	0.0555	-0.2523	-0.0413	-0.0757	-0.3135	0.2652	0.0271	0.2113	-0.0407	0.0097	0.137	0.1201	0.0952	-18.4895	21.5465	4.2608
32	0.0786	-0.0287	0.2374	0.6115	0.0437	1.1988	0.0538	-0.031	-0.0385	0.1743	0.1322	0.0242	-0.2085	0.2971	0.081	0.0732	0.0045	0.0587	0.1498	0.0869	0.1364	3.2202	23.4611	19.1995
33	0.8238	0.4166	-0.1293	1.5539	-1.1407	0.8743	0.0611	-0.1615	0.089	0.4879	0.008	0.1628	-0.5463	0.0286	0.084	0.1794	-0.0285	-0.0273	0.1043	0.0041	0.0619	-4.6127	27.1157	44.0424
34	0.892	0.4641	0.0014	1.0095	0.0525	0.2164	0.0723	-0.2953	0.356	-0.2542	-0.1278	0.3977	0.0024	-0.0201	0.0035	0.0592	0.0206	-0.0076	0.0944	0.0167	0.1126	-31.1407	27.2398	44.8118
35	0.394	-0.3058	-0.3192	0.2988	0.0293	1.0407	-0.0713	0.0948	0.0586	-0.1044	0.0584	0.0202	-0.3676	-0.28	-0.0248	0.0779	-0.05	-0.0031	0.0574	0.0486	0.1222	-39.7711	23.844	20.1536
36	0.4995	-0.2912	0.2251	0.353	0.0421	0.2461	0.0306	0.1938	-0.2574	0.3383	-0.0635	0.3136	-0.176	0.0938	-0.0241	0.2255	-0.0013	0.014	0.0298	-0.0658	0.1769	-47.7817	17.1633	66.6623
37	0.2679	0.0413	-0.0878	1.2296	-0.0361	0.2357	-0.0684	-0.0994	-0.184	-0.2456	0.0395	0.0084	0.0429	0.0526	-0.0004	0.1426	0.0507	-0.0879	0.0447	0.005	0.2479	-31.3017	14.2857	87.387
38	0.5366	-0.2271	-0.0816	0.436	-0.1463	0.121	-0.2396	-0.0056	-0.0034	-0.4393	0.0416	-0.2629	0.1204	0.2568	-0.0002	0.4924	-0.0398	0.0219	-0.0028	-0.0445	0.278	-46.3691	11.3596	109.1474
39	0.2909	-0.2135	0.1663	0.3675	-0.2124	0.1284	0.176	-0.0106	0.0115	-0.2455	-0.0932	-0.3432	-0.1819	-0.211	0.0001	0.3181	-0.0297	0.1446	0.083	-0.0258	0.1828	-71.8472	12.3731	101.4961
40	0.2461	-0.0269	-0.1716	0.3143	-0.0253	0.3273	0.0037	-0.0301	0.0277	-0.1633	0.1033	-0.0024	0.1209	0.0469	-0.0122	0.1834	-0.0006	-0.0541	-0.0353	-0.0575	0.283	-72.7691	15.9694	75.291
41	1.4495	0.9144	0.9701	1.3734	1.3498	1.3324	-0.0835	-0.1685	-0.289	0.4514	-0.0167	-0.197	0.2503	0.0159	-0.2684	0.1872	0.0079	-0.0246	-0.0133	0.0593	0.1717	-9.8578	35.2053	10.3362
42	1.3205	0.9497	-0.8281	1.8328	0.5029	1.5692	-0.0456	-0.1381	-0.4414	0.3284	-0.5125	-0.3134	0.0087	-0.4156	-0.0344	0.5735	-0.0726	0.0031	0.1347	-0.0082	0.0514	-1.4418	37.609	27.7796
43	0.1857	-0.23	0.0958	0.6712	-0.5365	0.5016	-0.0338	-0.068	-0.2244	-0.0937	-0.2465	0.0758	-0.0393	-0.1153	-0.1849	0.0642	0.1041	0.0057	0.3079	0.0619	0.151	-15.9956	39.6367	41.0453
44	1.0854	2.0545	-0.4306	3.8892	-0.8114	0.3202	-0.2352	-0.0748	-0.3129	-0.449	-0.0704	-0.365	-0.0687	-0.1139	-0.054	0.2733	0.0174	-0.0032	0.3367	0.0093	0.1142	-33.582	38.3487	31.8367
45	0.2411	0.3085	0.4515	0.4904	0.9196	2.0693	-0.3406	-0.0935	-0.3028	-0.1014	-0.0988	-0.2073	-0.5611	0.2106	-0.0385	0.3135	-0.0387	0.0603	0.062	0.0608	0.2742	-29.5201	35.6367	12.7931
46	2.8923	2.0693	-0.1241	1.7135	-0.4016	0.4256	0.2692	-0.3664	0.1461	0.0098	-0.007	-0.1564	-0.0036	-0.2317	0.0266	0.0654	0.047	-0.0344	0.161	0.1264	0.423	-58.1753	3.8506	70.0518
47	0.1053	0.0178	0.0083	0.0376	0.0231	0.0141	0.2122	0.0993	0.0501	-0.4287	-0.0464	0.74	0.0706	0.2271	0.0012	0.0989	-0.0128	-0.0302	0.2931	-0.0523	0.3267	-39.5657	2.7438	77.5791
48	0.489	0.6407	0.027	3.5133	-2.3659	4.4688	-0.7469	0.3409	-0.0586	-0.0425	-0.4468	-0.189	-0.1463	0.2805	-0.2013	0.6098	-0.032	-0.0342	0.3705	-0.2105	0.3529	-41.1838	0.0641	97.2036
49	1.1861	-0.7248	1.5822	0.4525	-0.833	3.916	0.3234	0.0971	-0.2273	0.2404	0.1145	0.3254	0.0999	0.0211	0.2043	0.4388	0.1497	0.2209	0.0228	-0.004	0.3066	-60.2645	-0.435	101.4236
50	0.0356	0.0147	-0.0011	0.0285	-0.003	0.0001	0.0217	-0.4627	0.0929	-0.0776	0.3422	0.1481	-0.3479	0.4536	0.0008	0.1779	-0.0307	0.0402	0.1387	-0.0382	0.2786	-70.8742	1.8362	85.0248
51	4.8686	-0.3186	0.4318	1.0692	0.3651	0.2942	0.3177	0.143	-0.148	-0.623	-0.0411	0.1045	-0.0281	-0.0821	0.0316	0.2975	0.0071	-0.0348	0.0717	0.1166	0.1188	-25.3392	-7.631	4.5025
52	5.2342	3.7702	-3.239	3.0028	-3.8823	1.9998	-0.6655	1.1525	-0.2576	-0.4052	-0.3451	0.0464	0.5099	0.9019	-0.7414	0.1691	0.0648	-0.1656	0.2045	0.0248	0.338	4.5024	-6.2896	15.8485
53	3.696	1.5371	-0.6074	0.994	-1.2819	3.0907	0.1706	0.0649	-0.9259	0.0822	-0.2556	-0.053	0.89	0.5043	-0.0898	0.2214	-0.0403	-0.078	0.2452	0.0288	0.1477	2.8532	-1.7568	47.2969
54	2.9261	-0.5122	0.427	0.7221	-0.1032	0.6101	0.4994	-0.6882	-0.8759	-0.1749	0.3843	-0.1003	0.3895	-0.0869	-0.0185	0.0661	-0.0579	-0.0582	0.1668	0.0299	0.2696	-27.8424	-0.5163	55.5965
55	1.7302	-2.1018	-1.8046	2.7249	2.6666	3.1946	-0.2148	-0.0179	-0.7177	0.0263	-0.1582	0.6766	0.785	-0.106	-0.2658	0.2146	-0.0456	-0.0729	0.0305	0.0577	0.2611	-45.4156	-4.1608	29.1901
56	1.0898	-1.6906	-1.3258	3.0719	3.2291	5.542	0.1256	0.1051	0.6827	-0.6449	0.2468	-0.5387	0.162	1.0636	0.2495	0.0964	0.0463	-0.005	0.2081	-0.0073	0.2458	-40.2657	46.0915	68.866
57	2.817	0.6229	4.0861	0.3931	1.5099	9.0449	-0.7551	-0.2948	0.1472	-0.4367	-0.0821	-0.0491	-0.469	0.4595	-0.2638	0.3817	-0.0232	0.108	0.2158	-0.0303	0.1597	-27.5033	42.2118	97.6706
58	0.0647	-0.0345	0.0271	0.1817	-0.0348	0.0262	0.1243	-0.647	0.503	0.0188	0.0179	-0	-0.5837	-0.6744	-0.0003	0.4225	0.045	-0.0966	0.3801	-0.245	0.6	-51.3435	39.3185	118.6907
59	0.6293	0.4891	0.3331	0.4109	0.3196	0.2982	-0.1611	-0.0715	0.6998	0.3894	-0.0312	0.8249	-0.5428	-0.3102	-0.0287	0.3184	0.0221	0.0808	0.3922	-0.0818	0.3815	-78.9689	41.4579	102.7053
60	4.3077	-2.8522	-3.3138	2.264	2.5235	2.8388	0.238	0.8939	0.6615	-0.5866	-0.0528	0.211	-0.6611	-0.3131	0.1439	0.2127	-0.0269	0.0079	0.2007	0.0744	0.1844	-72.2164	45.71	71.6097
61	1.1847	-0.1224	-0.3702	1.5544	-0.499	0.6637	-0.2959	0.1399	-0.5282	-0.1577	-0.0551	0.2876	0.1458	-0.0506	-0.189	-0.0947	0.1502	-0.2528	-0.1797	0.3974	-0.4698	-20.9685	9.7824	9.7085
62	1.05	-0.5276	1.0849	2.3042	-0.0844	1.1835	0.3858	0.1365	-0.3822	-0.3432	-0.04	-0.0863	0.1922	0.2234	0.9065	-0.319	-0.2013	0.2891	-0.0588	0.2679	-0.2532	-1.2302	11.0642	19.8416
63	0.8847	-1.1169	-0.6387	1.3632	0.8091	1.0877	0.0126	-0.0261	0.0677	0.0031	0.007	-0.1603	0.1206	0.1322	0.0013	0.0419	-0.049	-0.0152	0.085	0.0279	0.0816	-5.0109	14.1745	41.4289
64	0.8636	-0.5865	0.3192	1.981	-0.1994	0.5786	-0.1341	-0.0405	-0.0998	0.2573	0.0708	0.0756	-0.0677	0.0632	0.0148	-0.0786	-0.0277	-0.0411	0.113	-0.0003	0.0071	-27.0452	14.7376	44.762
65	0.4392	-0.3156	0.6914	0.5088	-0.4737	1.1301	0.1075	-0.0907	-0.1365	-0.0497	-0.0683	-0.0491	0.0662	-0.1311	-0.021	0.0257	-0.0169	-0.0394	0.1453	0.0477	0.073	-36.9295	11.993	25.191
66	0.6376	-0.2154	0.0442	1.6402	0.1286	1.6824	-0.0711	-0.0654	0.0724	-0.0038	-0.0864	-0.2204	-0.204	0.1773	-0.2751	-0.0514	0.0716	-0.0131	0.0688	-0.0784	0.0005	-46.4953	28.8204	72.6204
67	0.4485	-0.2887	-0.537	1.7178	0.8344	1.0867	0.103	0.0392	0.0577	0.248	-0.0149	-0.252	0.0661	0.0406	0.001	0.0444	0.0217	-0.0635	0.0619	-0.0292	0.102	-35.1175	26.2239	91.5847
68	1.7074	-0.4069	0.5554	1.0105	-0.4885	0.3103	-0.182	-0.0063	0.1211	0.4284	0.0781	-0.0906	0.1085	0.1316	-0.0001	0.2896	0.0186	-0.058	0.0495	-0.0114	0.0476	-49.8908	23.9756	108.0495
69	0.6565	0.7567	0.3398	1.5687	-0.6818	1.8046	0.1365	0.1297	0.0497	0.3444	-0.064	0.1908	0.3753	-0.1758	-0	-0.031	0.0655	0.1132	-0.0646	-0.1298	-0.0193	-70.3548	25.2462	99.0773
70	1.1757	0.3701	-0.7216	1.2887	0.4427	1.1921	0.0069	0.0332	0.1133	-0.2584	0.0141	0.2815	0.0579	-0.051	-0.0072	0.0677	-0.0121	-0.0312	-0.0048	-0.0643	0.0503	-68.305	28.1794	77.1311
71	0.0707	-0.5664	0.4228	6.0516	-2.535	3.1729	-0.0866	0.2402	0.043	0.1209	-0.3007	-0.8052	0.1051	0.2644	-0.1173	-0.0171	0.0379	-0.0173	0.0938	0.0535	0.1273	-11.695	33.6075	4.4253
72	0.1926	-0.1568	0.9597	0.4531	-0.1639	5.9738	-0.1226	-0.0358	-0.254	-0.0189	-0.0377	-0.3615	-0.6199	0.7817	-0.2986	0.0922	-0.0912	0.077	0.2633	0.0384	0.1287	3.7736	36.2947	24.3085
73	0.6631	-0.4237	-0.1605	0.9101	0.0464	0.0715	0.2153	-0.0099	0.278	-0.0976	-0.2216	-0.2712	-0.1638	0.0758	0.0022	0.1186	-0.0287	0.0218	0.1714	0.0075	0.066	-10.9726	39.3285	44.9777
74	0.068	-0.2343	-0.0429	1.5864	0.5243	0.5016	0.0662	0.2711	0.0769	0.2637	-0.8621	0.3909	-0.1283	-0.4579	-0.0273	0.125	0.0331	-0.0454	0.267	-0.0468	0.1811	-35.6915	38.4102	37.9865
75	0.2695	-0.0851	0.0253	0.0727	0.0528	0.2353	0.1339	-0.2365	0.1424	0.0814	-0.0274	0.0571	-0.1678	0.0645	0.0076	0.1377	0.1126	0.0202	0.2086	0.0057	0.0459	-35.8789	34.8853	12.6971
76	6.1762	3.3566	-3.2802	1.8241	-1.7829	1.7424	-0.2722	0.3867	-0.4739	-0.191	-0.0616	0.0967	0.1164	-0.4123	-0.4523	-0.032	0.0197	-0.0959	0.2216	0.0459	0.2098	-54.8429	5.3655	64.7682
77	0.24	0.0965	-0.0189	0.7967	-0.9887	2.2337	-0.0978	0.2538	-0.6263	-0.4647	0.0537	0.2566	0.4307	0.4387	-0.1413	0.2614	-0.0492	-0.0451	0.1753	-0.0547	0.2397	-33.4091	3.3563	79.1011
78	0.0287	0.0272	0.0125	0.0444	0.0238	0.0168	-0.3436	0.135	-0.8323	-0.112	0.1112	0.1481	0.1265	-0.2621	0.0002	0.5737	0.1825	0.0624	0.2947	0.1784	0.6011	-40.4755	0.0306	103.6871
79	2.9172	-1.727	1.3674	1.9453	-0.329	0.8906	0.502	-0.1898	-0.2379	0.3982	-0.3488	0.398	0.3533	0.1753	0.1139	0.4442	-0.0247	0.0881	0.2373	-0.0858	-0.011	-66.2123	-0.0524	103.9412
80	0.196	0.3851	0.0147	2.2061	-0.0658	0.2199	-0.2358	-0.3143	0.1022	-0.1852	0.4727	0.5717	-0.1866	-0.4163	0.0131	0.105	0.0311	-0.0606	0.1778	0.0816	0.1695	-75.0994	3.1646	80.1957
81	0.0549	-0.119	0.1552	0.2552	-0.3446	0.5116	0.0127	0.1399	0.0788	0.0644	-0.1379	-0.1263	-0.0168	0.1757	-0.0043	0.0369	-0.0022	-0.0259	0.1028	0.0299	0.0888	-7.2357	14.7691	3.1231
82	0.5966	-0.041	-0.3966	0.4537	0.1251	0.6885	-0.0324	0.1955	-0.109	0.0413	-0.1811	0.0392	0.0017	0.2973	-0.0108	0.0054	-0.0511	-0.0142	0.2029	0.0453	0.1866	8.5598	18.4508	30.1023
83	0.4758	-0.0613	-0.1023	0.3863	-0.295	0.6194	0.0026	-0.3138	0.093	0.2103	0.0682	-0.072	-0.2573	-0.0779	0.2865	0.0939	0.0191	-0.0719	0.101	0.0508	-0.1109	-12.5998	21.8971	53.2008
84	0.3099	0.2441	-0.506	0.5884	-0.2033	0.9051	0.0769	-0.0939	0.022	0.043	0.0089	-0.1062	-0.0276	-0.4639	0.0427	0.024	0.0059	-0.012	0.2499	0.0347	0.0676	-41.5799	20.1122	40.8357
85	0.6069	-1.6468	-0.2315	4.7496	1.1552	1.1371	0.1442	-0.0256	-0.1569	-0.2104	-0.0297	0.3516	0.1204	-0.3511	-0.3453	0.0245	-0.0086	0.0036	0.1179	0.0761	0.0942	-38.1571	15.9014	9.6887
86	0.9498	0.4206	-0.6449	0.2544	-0.2034	0.5368	-0.1069	0.2576	-0.1377	-0.3242	-0.0285	-0.0196	-0.0697	-0.1141	-0.0019	0.1443	0.0077	0.0126	0.0987	-0.0484	0.1444	-58.1727	24.3766	62.6171
87	0.9273	0.9606	0.0101	2.1014	-0.8104	0.5976	-0.2433	0.2326	-0.222	-0.3014	0.3308	-0.4169	0.1049	0.2559	-0.1003	0.1329	-0.0109	-0.0078	0.18	-0.1137	0.1065	-30.0399	22.2601	76.9261
88	0.0558	-0.0346	-0.1152	0.0551	0.0023	0.3831	-0.0996	-0.1522	-0.1117	0.3184	0.2199	-0.2699	0.4495	0.3209	0.0001	0.3792	0.1536	-0.0299	0.3055	-0.0736	0.2322	-34.9678	18.11	107.9104
89	0.6817	0.3805	-0.3702	0.4435	0.0565	0.5161	-0.0222	-0.2188	-0.0624	0.48	-0.1002	0.0814	0.3104	-0.2252	-0.0055	0.3423	0.0688	-0.0223	0.202	0.0378	0.1516	-66.3402	17.3962	112.3902
90	1.2136	-0.4094	-0.3771	1.7999	1.1782	1.0189	0.0481	0.1089	-0.1869	-0.0316	-0.355	0.2774	-0.0199	-0.2107	-0.1412	0.0254	0.0032	-0.0095	0.0762	0.0074	0.142	-80.6557	21.2786	84.5006
91	1.7836	-0.1638	-0.7402	0.3151	-0.1156	0.4181	-0.117	0.3676	-0.1436	-0.0932	0.1905	0.1133	-0.0063	-0.3762	-0.0466	0.0462	-0.0205	0.0025	0.3215	0.091	0.0479	-30.5265	29.3292	3.5375
92	0.4955	-0.6115	0.0961	2.4721	-0.8365	0.3177	-0.0101	0.0603	-0.0784	-0.0594	-0.0429	0.0903	0.0385	0.0909	0.2229	-0.0707	0.0322	0.0554	0.2278	-0.0123	0.187	-0.9098	29.3715	6.8288
93	0.127	0.1327	-0.0138	0.15	-0.089	0.4678	-0.0613	0.4836	0.327	0.0007	0.0787	0.1804	-0.025	0.5203	0.0046	0.2908	-0.1517	-0.0503	0.2917	0.0087	0.1824	5.2373	33.5723	35.8676
94	0.6219	0.4537	0.0512	3.8159	-0.0418	0.0064	0.0118	-0.2322	0.0748	0.6863	0.2442	-0.0674	0.26	0.294	-0.0037	0.1671	0.0018	0.0445	0.2162	-0.0776	-0.0147	-21.0826	35.7263	50.3892
95	2.8894	2.9625	0.8119	6.5774	3.5433	2.3048	0.2389	-0.7718	-0.7588	0.4849	-0.3005	0.1291	-0.0906	-0.2049	-0.3342	0.1213	0.1312	-0.0881	0.4706	0.0338	0.0972	-43.2923	33.0284	30.5545
96	0.3743	-0.5339	0.1727	1.3318	-0.8872	0.8008	0.6562	-0.1751	0.8153	0.2662	-0.6513	-0.659	0.0792	1.1574	-0.0222	0.3927	0.0729	-0.016	0.3622	0.0052	0.3142	-36.2369	9.0827	68.9443
97	0.2346	-0.143	-0.0247	0.092	0.0412	0.152	0.1726	-0.6704	0.5601	0.6787	-0.1541	-0.6619	0.1421	0.149	0.0026	0.3128	0.1023	-0.0151	0.3478	0.0231	0.2544	-30.9434	5.0458	98.3704
98	0.2762	0.0739	0.1185	0.0715	-0.019	0.0991	-0.1459	0.0098	1.1124	0.4741	0.1473	0.2556	-0.1631	-0.2289	0.001	0.8621	0.1056	0.1004	0.3305	0.0385	0.2462	-57.6862	3.2583	111.965
99	0.042	0.0305	0.0101	0.0389	-0.0126	0.0956	-0.1186	-0.2388	0.7132	0.3023	0.0208	0.5098	-0.1386	-1.1012	0.0025	0.2795	0.0334	0.1405	0.3805	-0.0585	0.5512	-79.3231	6.1538	91.0751
100	1.7608	-1.7189	1.0832	2.5317	-1.6283	1.049	-0.0733	0.4476	0.0634	-0.5358	-0.2646	0.394	-0.1707	0.448	-0.1079	0.198	-0.018	-0.084	0.2477	-0.1299	0.1504	-65.9163	9.8323	64.4024
101	1.2126	-0.521	-0.7684	1.7354	0.2807	1.3039	0.1838	0.1565	-0.0567	-0.6057	-0.0641	0.0162	0.316	-0.2682	-0.0418	0.256	0.0124	-0.0551	0.051	0.0513	0.1052	-20.9513	30.9055	-2.9154
102	0.6156	-0.2708	-0.1223	0.4536	0.5346	0.7194	0.2075	-0.3503	0.1508	0.4788	0.0622	0.0215	-0.3507	0.4154	0.0615	0.2102	-0.0021	0.0541	0.1751	0.1456	0.0218	8.0507	32.795	13.4089
103	0.5364	0.2292	-1.0992	0.4729	-0.6709	2.3571	0.067	-0.2381	0.1794	-0.0419	-0.1847	0.0818	0.38	0.4852	-0.0184	0.1598	0.0152	-0.0446	0.0939	-0.0201	0.0791	1.1513	37.3863	45.793
104	4.3511	-1.1451	-0.6762	3.4018	-1.3573	0.8643	-0.1094	-0.4845	0.4057	0.6526	0.2001	-0.1364	-0.3119	-0.1493	-0.0076	0.1175	0.0089	-0.0542	0.2406	-0.0277	0.0563	-32.4526	38.1494	49.6374
105	2.5154	0.9728	1.4879	0.9591	0.7517	3.1376	0.3042	0.1039	-0.6897	0.5265	0.3755	-0.0209	-0.3969	-0.5262	0.1008	0.2569	0.0274	0.0494	0.103	0.0237	0.214	-46.0586	34.0891	19.3567
106	0.8556	-0.3949	0.6787	0.3999	-0.3785	0.5578	0.1602	0.5892	-0.5164	-0.1884	0.0088	-0.2696	0.2038	0.2144	0.0005	0.1682	0.0501	-0.0442	0.1832	-0.0565	0.2362	-43.7913	7.8367	60.259
107	0.0402	-0.0613	-0.0205	0.1446	0.0897	0.1058	0.196	0.2896	-0.1004	-0.1424	0.274	0.7267	0.05	0.022	0.0016	0.3815	0.0565	-0.1612	0.1958	0.0247	0.2954	-25.3802	3.9032	88.1447
108	0.0854	0.0025	-0.0872	0.0061	0.011	0.1089	-0.5944	-0.1082	-0.2259	0.6983	0.1242	-0.6135	0.56	-0.0176	-0	1.001	0.0861	0.0014	0.1277	0.1547	0.3822	-46.6068	0.4871	114.1893
109	0.0284	-0.0181	0.0606	0.0761	0.0651	0.288	0.2597	-0.204	-0.2669	-0.4067	-0.0015	0.1417	0.0115	-0.1876	0.0085	0.7615	-0.0351	0.2718	0.1558	-0.1061	0.4312	-77.9624	2.1136	101.7788
110	1.2906	-0.0924	0.1894	0.5552	-0.1134	0.6694	0.2442	0.2409	0.2959	-0.4774	-0.1608	0.3671	0.1899	0.2049	-0.038	0.1586	0.0915	-0.0842	0.0505	-0.038	0.1807	-76.3246	6.7005	68.6002
111	2.2206	-1.2989	0.3903	0.7602	-0.2286	0.0689	0.0657	0.2736	-0.3392	0.1505	-0.1403	0.0589	0.0881	0.2291	-0.0225	0.1761	0.0635	-0.0633	0.2544	0.0601	0.0932	-4.8803	16.5225	-3.9208
112	0.7679	-0.749	0.1402	0.7333	-0.1519	0.0937	0.0481	0.9735	0.0791	-0.0555	-0.2279	0.0373	-0.0599	0.3896	0.1445	0.0634	-0.0551	-0.1086	0.5527	0.1205	0.1696	15.6231	21.1032	29.8981
113	2.6172	0.9708	-0.1922	2.1217	-0.8633	0.3702	0.3186	-0.3767	0.0899	-0.249	-0.1159	0.2212	0.0621	-0.176	0.0614	0.1744	0.044	-0.0183	0.1702	0.0402	0.0426	-10.4815	25.4254	59.4961
114	0.4643	0.6367	-0.3078	1.2766	-0.8304	0.6157	0.4746	-0.8794	0.381	0.7401	-0.023	0.8318	-0.3608	-0.1131	0.0414	0.3	-0.0906	-0.0471	0.3007	-0.0467	0.2161	-47.324	23.353	44.5665
115	0.6513	0.911	0.7053	2.5464	1.896	1.4151	-0.1116	-0.2897	0.0752	-0.2823	-0.3465	0.0498	-0.4181	-0.4814	-0.2515	0.5749	-0.0817	-0.252	0.4419	0.1853	0.0914	-43.8636	17.9982	5.1463
116	1.497	-0.9039	1.1724	1.5485	-0.9062	1.599	-0.1115	0.4812	-0.4162	0.0679	-0.5086	-0.1107	0.5988	0.2873	-0.0774	0.3139	0.1115	0.0743	0.1461	-0.0504	0.1361	-58.5058	22.8054	55.2058
117	0.4835	0.3141	0.2039	0.2138	0.1698	0.232	0.5975	-0.7831	0.1069	-0.4438	-0.1597	-0.4624	0.0729	0.2948	0.0152	0.3666	0.0946	0.1473	0.3808	-0.0291	0.2731	-23.5141	20.0324	73.9142
118	2.8441	2.4429	1.9625	3.5839	1.6388	1.3556	-0.1587	-0.4267	0.8042	0.3736	-0.3414	0.0309	-0.0299	-0.7487	-0.1025	0.638	0.1668	-0.198	0.282	0.0958	0.2841	-30.4475	14.7498	113.0516
119	0.0221	-0.0119	-0.0082	0.0137	0.0019	0.004	-0.4117	0.6509	0.031	0.4784	-0.1727	0.1324	0.1027	-0.6636	0.0018	0.7645	-0.1618	0.2275	0.5652	0.017	0.2086	-70.1943	13.8817	118.1223
120	0.397	-0.6961	0.074	4.1527	3.624	4.8181	0.1563	0.3669	0.0887	-0.3786	-0.3904	0.3311	-0.6253	0.1154	-0.1624	0.1618	-0.0112	0.1312	0.1715	-0.1142	0.2802	-87.5607	18.8756	82.4495
121	0.7948	-1.0907	0.2676	2.252	0.3546	0.7378	0.0207	0.0174	0.1177	-0.0011	0.0176	-0.2103	-0.2916	-0.066	0.0148	0.1219	-0	0.0148	0.1649	0.0765	0.0422	-13.2733	25.4146	-0.2048
122	0.307	0.1055	-0.5027	0.5824	-0.132	0.8122	0.2161	-0.0387	0.0441	0.1917	0.1117	0.5013	-0.0239	0.2474	0.1286	-0.0188	-0.1074	0.0031	0.2238	-0.0075	0.1368	8.5708	28.3147	22.1839
123	0.6783	0.2248	-0.0619	0.1743	0.2493	0.7467	0.0478	-0.0001	0.2676	0.0002	0.0046	0.2354	-0.331	-0.0901	0.0278	0.1265	-0.0234	-0.0441	0.0992	0.032	0.1308	-6.3975	32.3276	49.6232
124	0.4478	0.4652	0.0637	0.7557	0.0072	0.1536	0.0121	-0.1595	0.1362	-0.0936	0.0777	0.2447	-0.0533	-0.1114	0.009	0.0316	0.0337	0.0067	0.2003	0.061	0.1357	-37.6657	31.6398	44.4218
125	0.9271	-0.3934	-0.8731	1.5332	0.778	2.1245	0.2466	-0.1881	0.1697	0.2379	0.0139	-0.1477	-0.2038	-0.3487	0.4193	-0.079	0.0519	-0.1527	0.1147	0.0874	-0.0431	-41.8008	27.5034	13.4076
126	1.0402	0.3174	-0.2347	0.4833	-0.1051	0.1618	-0.0404	0.1459	-0.1726	0.1944	-0.093	-0.0761	0.1306	0.022	0.0227	0.1398	0.045	0.0444	0.158	-0.0052	-0.0011	-51.7924	13.5653	60.8339
127	0.6999	0.1445	0.1982	0.3485	0.0239	0.6941	0.0446	-0.0811	-0.277	0.0144	-0.0091	0.0614	0.4609	0.176	-0.0414	0.208	0.0631	-0.077	0.1832	-0.0627	0.1404	-27.7648	10.6146	81.3899
128	1.1781	0.5688	-0.6298	0.5274	-0.1119	0.4727	-0.4755	-0.3883	-0.8219	-0.4871	0.0496	-0.6903	0.3904	0.0827	-0.0073	0.5049	0.0375	-0.0462	0.1062	0.1267	0.2762	-39.9493	6.7536	110.4334
129	0.9576	-0.2715	0.2785	0.1379	0.0091	0.1959	-0.0617	-0.2753	-0.5492	0.0393	0.0659	-0.2466	0.3932	-0.1943	0.0074	0.5851	-0.0686	0.1581	0.1987	0.005	0.1714	-71.6608	7.0836	107.3244
130	0.413	0.1316	0.2187	0.4444	-0.0998	0.2689	0.045	0.0879	-0.3198	0.2495	-0.2473	0.1711	0.2008	-0.1503	-0.0007	0.118	0.0028	-0.0118	0.1226	-0.0189	0.2036	-78.925	11.2939	76.8862

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain A and resid 1:2
2	X-RAY DIFFRACTION	2	chain B and resid 1:2
3	X-RAY DIFFRACTION	3	chain C and resid 1:2
4	X-RAY DIFFRACTION	4	chain D and resid 1:2
5	X-RAY DIFFRACTION	5	chain E and resid 1:2
6	X-RAY DIFFRACTION	6	chain F and resid 1:2
7	X-RAY DIFFRACTION	7	chain G and resid 1:2
8	X-RAY DIFFRACTION	8	chain H and resid 1:2
9	X-RAY DIFFRACTION	9	chain I and resid 1:2
10	X-RAY DIFFRACTION	10	chain J and resid 1:2
11	X-RAY DIFFRACTION	11	chain A and resid 4:12
12	X-RAY DIFFRACTION	12	chain B and resid 4:12
13	X-RAY DIFFRACTION	13	chain C and resid 4:12
14	X-RAY DIFFRACTION	14	chain D and resid 4:12
15	X-RAY DIFFRACTION	15	chain E and resid 4:12
16	X-RAY DIFFRACTION	16	chain F and resid 4:12
17	X-RAY DIFFRACTION	17	chain G and resid 4:12
18	X-RAY DIFFRACTION	18	chain H and resid 4:12
19	X-RAY DIFFRACTION	19	chain I and resid 4:12
20	X-RAY DIFFRACTION	20	chain J and resid 4:12
21	X-RAY DIFFRACTION	21	chain A and resid 16:20
22	X-RAY DIFFRACTION	22	chain B and resid 16:20
23	X-RAY DIFFRACTION	23	chain C and resid 16:20
24	X-RAY DIFFRACTION	24	chain D and resid 16:20
25	X-RAY DIFFRACTION	25	chain E and resid 16:20
26	X-RAY DIFFRACTION	26	chain F and resid 16:20
27	X-RAY DIFFRACTION	27	chain G and resid 16:20
28	X-RAY DIFFRACTION	28	chain H and resid 16:20
29	X-RAY DIFFRACTION	29	chain I and resid 16:20
30	X-RAY DIFFRACTION	30	chain J and resid 16:20
31	X-RAY DIFFRACTION	31	chain A and resid 26:42
32	X-RAY DIFFRACTION	32	chain B and resid 26:42
33	X-RAY DIFFRACTION	33	chain C and resid 26:42
34	X-RAY DIFFRACTION	34	chain D and resid 26:42
35	X-RAY DIFFRACTION	35	chain E and resid 26:42
36	X-RAY DIFFRACTION	36	chain F and resid 26:42
37	X-RAY DIFFRACTION	37	chain G and resid 26:42
38	X-RAY DIFFRACTION	38	chain H and resid 26:42
39	X-RAY DIFFRACTION	39	chain I and resid 26:42
40	X-RAY DIFFRACTION	40	chain J and resid 26:42
41	X-RAY DIFFRACTION	41	chain A and resid 45:47
42	X-RAY DIFFRACTION	42	chain B and resid 45:47
43	X-RAY DIFFRACTION	43	chain C and resid 45:47
44	X-RAY DIFFRACTION	44	chain D and resid 45:47
45	X-RAY DIFFRACTION	45	chain E and resid 45:47
46	X-RAY DIFFRACTION	46	chain F and resid 45:47
47	X-RAY DIFFRACTION	47	chain G and resid 45:47
48	X-RAY DIFFRACTION	48	chain H and resid 45:47
49	X-RAY DIFFRACTION	49	chain I and resid 45:47
50	X-RAY DIFFRACTION	50	chain J and resid 45:47
51	X-RAY DIFFRACTION	51	chain A and resid 62:67
52	X-RAY DIFFRACTION	52	chain B and resid 62:67
53	X-RAY DIFFRACTION	53	chain C and resid 62:67
54	X-RAY DIFFRACTION	54	chain D and resid 62:67
55	X-RAY DIFFRACTION	55	chain E and resid 62:67
56	X-RAY DIFFRACTION	56	chain F and resid 62:67
57	X-RAY DIFFRACTION	57	chain G and resid 62:67
58	X-RAY DIFFRACTION	58	chain H and resid 62:67
59	X-RAY DIFFRACTION	59	chain I and resid 62:67
60	X-RAY DIFFRACTION	60	chain J and resid 62:67
61	X-RAY DIFFRACTION	61	chain A and resid 70:119
62	X-RAY DIFFRACTION	62	chain B and resid 70:119
63	X-RAY DIFFRACTION	63	chain C and resid 70:119
64	X-RAY DIFFRACTION	64	chain D and resid 70:119
65	X-RAY DIFFRACTION	65	chain E and resid 70:119
66	X-RAY DIFFRACTION	66	chain F and resid 70:119
67	X-RAY DIFFRACTION	67	chain G and resid 70:119
68	X-RAY DIFFRACTION	68	chain H and resid 70:119
69	X-RAY DIFFRACTION	69	chain I and resid 70:119
70	X-RAY DIFFRACTION	70	chain J and resid 70:119
71	X-RAY DIFFRACTION	71	chain A and resid 121:128
72	X-RAY DIFFRACTION	72	chain B and resid 121:128
73	X-RAY DIFFRACTION	73	chain C and resid 121:128
74	X-RAY DIFFRACTION	74	chain D and resid 121:128
75	X-RAY DIFFRACTION	75	chain E and resid 121:128
76	X-RAY DIFFRACTION	76	chain F and resid 121:128
77	X-RAY DIFFRACTION	77	chain G and resid 121:128
78	X-RAY DIFFRACTION	78	chain H and resid 121:128
79	X-RAY DIFFRACTION	79	chain I and resid 121:128
80	X-RAY DIFFRACTION	80	chain J and resid 121:128
81	X-RAY DIFFRACTION	81	chain A and resid 133:152
82	X-RAY DIFFRACTION	82	chain B and resid 133:152
83	X-RAY DIFFRACTION	83	chain C and resid 133:152
84	X-RAY DIFFRACTION	84	chain D and resid 133:152
85	X-RAY DIFFRACTION	85	chain E and resid 133:152
86	X-RAY DIFFRACTION	86	chain F and resid 133:152
87	X-RAY DIFFRACTION	87	chain G and resid 133:152
88	X-RAY DIFFRACTION	88	chain H and resid 133:152
89	X-RAY DIFFRACTION	89	chain I and resid 133:152
90	X-RAY DIFFRACTION	90	chain J and resid 133:152
91	X-RAY DIFFRACTION	91	chain A and resid 164:169
92	X-RAY DIFFRACTION	92	chain B and resid 164:169
93	X-RAY DIFFRACTION	93	chain C and resid 164:169
94	X-RAY DIFFRACTION	94	chain D and resid 164:169
95	X-RAY DIFFRACTION	95	chain E and resid 164:169
96	X-RAY DIFFRACTION	96	chain F and resid 164:169
97	X-RAY DIFFRACTION	97	chain G and resid 164:169
98	X-RAY DIFFRACTION	98	chain H and resid 164:169
99	X-RAY DIFFRACTION	99	chain I and resid 164:169
100	X-RAY DIFFRACTION	100	chain J and resid 164:169
101	X-RAY DIFFRACTION	101	chain A and resid 171:177
102	X-RAY DIFFRACTION	102	chain B and resid 171:177
103	X-RAY DIFFRACTION	103	chain C and resid 171:177
104	X-RAY DIFFRACTION	104	chain D and resid 171:177
105	X-RAY DIFFRACTION	105	chain E and resid 171:177
106	X-RAY DIFFRACTION	106	chain F and resid 171:177
107	X-RAY DIFFRACTION	107	chain G and resid 171:177
108	X-RAY DIFFRACTION	108	chain H and resid 171:177
109	X-RAY DIFFRACTION	109	chain I and resid 171:177
110	X-RAY DIFFRACTION	110	chain J and resid 171:177
111	X-RAY DIFFRACTION	111	chain A and resid 179:183
112	X-RAY DIFFRACTION	112	chain B and resid 179:183
113	X-RAY DIFFRACTION	113	chain C and resid 179:183
114	X-RAY DIFFRACTION	114	chain D and resid 179:183
115	X-RAY DIFFRACTION	115	chain E and resid 179:183
116	X-RAY DIFFRACTION	116	chain F and resid 179:183
117	X-RAY DIFFRACTION	117	chain G and resid 179:183
118	X-RAY DIFFRACTION	118	chain H and resid 179:183
119	X-RAY DIFFRACTION	119	chain I and resid 179:183
120	X-RAY DIFFRACTION	120	chain J and resid 179:183
121	X-RAY DIFFRACTION	121	chain A and resid 191:204
122	X-RAY DIFFRACTION	122	chain B and resid 191:204
123	X-RAY DIFFRACTION	123	chain C and resid 191:204
124	X-RAY DIFFRACTION	124	chain D and resid 191:204
125	X-RAY DIFFRACTION	125	chain E and resid 191:204
126	X-RAY DIFFRACTION	126	chain F and resid 191:204
127	X-RAY DIFFRACTION	127	chain G and resid 191:204
128	X-RAY DIFFRACTION	128	chain H and resid 191:204
129	X-RAY DIFFRACTION	129	chain I and resid 191:204
130	X-RAY DIFFRACTION	130	chain J and resid 191:204

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