PDB-2w8f: Aplysia californica AChBP bound to in silico compound 31

ID or keywords:

Entry

Database: PDB / ID: 2w8f

Title

Aplysia californica AChBP bound to in silico compound 31

Components

SOLUBLE ACETYLCHOLINE RECEPTOR

Keywords

RECEPTOR / ACETYLCHOLINE RECEPTOR INHIBITOR / ACETYLCHOLINE BINDING PROTEIN / POSTSYNAPTIC NEUROTOXIN / NICOTINIC ACETYLCHOLINE RECEPTOR-TOXIN COMPLEX / NEUROTOXIN / TOXIN / AMIDATION / CONOTOXIN

Function / homology

Function and homology information

extracellular ligand-gated monoatomic ion channel activity / transmembrane signaling receptor activity / metal ion binding / identical protein binding / membrane
Similarity search - Function

Biological species

APLYSIA CALIFORNICA (California sea hare)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.7 Å

Authors

Ulens, C. / Akdemir, A. / Jongejan, A. / van Elk, R. / Edink, E. / Bertrand, S. / Perrakis, A. / Leurs, R. / Smit, A.B. / Sixma, T.K. ...

Citation

Journal: J.Med.Chem. / Year: 2009
Title: Use of Acetylcholine Binding Protein in the Search for Novel Alpha7 Nicotinic Receptor Ligands. In Silico Docking, Pharmacological Screening, and X- Ray Analysis.
Authors: Ulens, C. / Akdemir, A. / Jongejan, A. / Van Elk, R. / Bertrand, S. / Perrakis, A. / Leurs, R. / Smit, A.B. / Sixma, T.K. / Bertrand, D. / De Esch, I.J.

History

Deposition	Jan 16, 2009	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Apr 14, 2009	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Refinement description / Version format compliance
Revision 1.2	Sep 28, 2011	Group: Database references
Revision 1.3	Feb 14, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_ncs_dom_lim / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _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 / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.4	Oct 23, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

Remark 700

SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN ...

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	2w8f.cif.gz	396.6 KB	Display	PDBx/mmCIF format
PDB format	pdb2w8f.ent.gz	327.5 KB	Display	PDB format
PDBx/mmJSON format	2w8f.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/w8/2w8f ftp://data.pdbj.org/pub/pdb/validation_reports/w8/2w8f	HTTPS FTP

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Related structure data

Related structure data	2w8gC 2y7yC 2c9tS 2br7 2br8 2byn 2byp 2byq 2byr 2bys 2uz6 S: Starting model for refinement C: citing same article (ref.)
Similar structure data	2xnu-d 2xnt-1 2xnv-1 5lxb-1 2xyt-2 2xz6-1 5oad-d 2xyt-1 5oaj-2 2xz6-2 5o8t-d 2xnv-2 2y7y-d 5oal-1 2w8g-d 5oal-3 5ain-d 5oaj-1 2br7-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

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

Deposited unit

A: SOLUBLE ACETYLCHOLINE RECEPTOR

B: SOLUBLE ACETYLCHOLINE RECEPTOR

C: SOLUBLE ACETYLCHOLINE RECEPTOR

D: SOLUBLE ACETYLCHOLINE RECEPTOR

E: SOLUBLE ACETYLCHOLINE RECEPTOR

F: SOLUBLE ACETYLCHOLINE RECEPTOR

G: SOLUBLE ACETYLCHOLINE RECEPTOR

H: SOLUBLE ACETYLCHOLINE RECEPTOR

I: SOLUBLE ACETYLCHOLINE RECEPTOR

J: SOLUBLE ACETYLCHOLINE RECEPTOR

hetero molecules

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

1

A: SOLUBLE ACETYLCHOLINE RECEPTOR

B: SOLUBLE ACETYLCHOLINE RECEPTOR

C: SOLUBLE ACETYLCHOLINE RECEPTOR

D: SOLUBLE ACETYLCHOLINE RECEPTOR

E: SOLUBLE ACETYLCHOLINE RECEPTOR

hetero molecules

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

2

F: SOLUBLE ACETYLCHOLINE RECEPTOR

G: SOLUBLE ACETYLCHOLINE RECEPTOR

H: SOLUBLE ACETYLCHOLINE RECEPTOR

I: SOLUBLE ACETYLCHOLINE RECEPTOR

J: SOLUBLE ACETYLCHOLINE RECEPTOR

hetero molecules

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

Unit cell

Length a, b, c (Å)	76.800, 76.800, 725.520
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	152
Space group name H-M	P3₁21

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
3	1	C
4	1	D
5	1	E
6	1	F
7	1	G
8	1	H
9	1	I
10	1	J

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	Refine code	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	GLN	GLN	VAL	VAL	1	A	A	1 - 39	1 - 39
2	1	GLN	GLN	VAL	VAL	1	B	B	1 - 39	1 - 39
3	1	GLN	GLN	VAL	VAL	1	C	C	1 - 39	1 - 39
4	1	GLN	GLN	VAL	VAL	1	D	D	1 - 39	1 - 39
5	1	GLN	GLN	VAL	VAL	1	E	E	1 - 39	1 - 39
6	1	GLN	GLN	VAL	VAL	1	F	F	1 - 39	1 - 39
7	1	GLN	GLN	VAL	VAL	1	G	G	1 - 39	1 - 39
8	1	GLN	GLN	VAL	VAL	1	H	H	1 - 39	1 - 39
9	1	GLN	GLN	VAL	VAL	1	I	I	1 - 39	1 - 39
10	1	GLN	GLN	VAL	VAL	1	J	J	1 - 39	1 - 39
1	2	LYS	LYS	VAL	VAL	6	A	A	40 - 48	40 - 48
2	2	LYS	LYS	VAL	VAL	6	B	B	40 - 48	40 - 48
3	2	LYS	LYS	VAL	VAL	6	C	C	40 - 48	40 - 48
4	2	LYS	LYS	VAL	VAL	6	D	D	40 - 48	40 - 48
5	2	LYS	LYS	VAL	VAL	6	E	E	40 - 48	40 - 48
6	2	LYS	LYS	VAL	VAL	6	F	F	40 - 48	40 - 48
7	2	LYS	LYS	VAL	VAL	6	G	G	40 - 48	40 - 48
8	2	LYS	LYS	VAL	VAL	6	H	H	40 - 48	40 - 48
9	2	LYS	LYS	VAL	VAL	6	I	I	40 - 48	40 - 48
10	2	LYS	LYS	VAL	VAL	6	J	J	40 - 48	40 - 48
1	3	ASP	ASP	ASP	ASP	1	A	A	49 - 131	49 - 131
2	3	ASP	ASP	ASP	ASP	1	B	B	49 - 131	49 - 131
3	3	ASP	ASP	ASP	ASP	1	C	C	49 - 131	49 - 131
4	3	ASP	ASP	ASP	ASP	1	D	D	49 - 131	49 - 131
5	3	ASP	ASP	ASP	ASP	1	E	E	49 - 131	49 - 131
6	3	ASP	ASP	ASP	ASP	1	F	F	49 - 131	49 - 131
7	3	ASP	ASP	ASP	ASP	1	G	G	49 - 131	49 - 131
8	3	ASP	ASP	ASP	ASP	1	H	H	49 - 131	49 - 131
9	3	ASP	ASP	ASP	ASP	1	I	I	49 - 131	49 - 131
10	3	ASP	ASP	ASP	ASP	1	J	J	49 - 131	49 - 131
1	4	SER	SER	GLY	GLY	6	A	A	132 - 143	132 - 143
2	4	SER	SER	GLY	GLY	6	B	B	132 - 143	132 - 143
3	4	SER	SER	GLY	GLY	6	C	C	132 - 143	132 - 143
4	4	SER	SER	GLY	GLY	6	D	D	132 - 143	132 - 143
5	4	SER	SER	GLY	GLY	6	E	E	132 - 143	132 - 143
6	4	SER	SER	GLY	GLY	6	F	F	132 - 143	132 - 143
7	4	SER	SER	GLY	GLY	6	G	G	132 - 143	132 - 143
8	4	SER	SER	GLY	GLY	6	H	H	132 - 143	132 - 143
9	4	SER	SER	GLY	GLY	6	I	I	132 - 143	132 - 143
10	4	SER	SER	GLY	GLY	6	J	J	132 - 143	132 - 143
1	5	SER	SER	ARG	ARG	1	A	A	144 - 181	144 - 181
2	5	SER	SER	ARG	ARG	1	B	B	144 - 181	144 - 181
3	5	SER	SER	ARG	ARG	1	C	C	144 - 181	144 - 181
4	5	SER	SER	ARG	ARG	1	D	D	144 - 181	144 - 181
5	5	SER	SER	ARG	ARG	1	E	E	144 - 181	144 - 181
6	5	SER	SER	ARG	ARG	1	F	F	144 - 181	144 - 181
7	5	SER	SER	ARG	ARG	1	G	G	144 - 181	144 - 181
8	5	SER	SER	ARG	ARG	1	H	H	144 - 181	144 - 181
9	5	SER	SER	ARG	ARG	1	I	I	144 - 181	144 - 181
10	5	SER	SER	ARG	ARG	1	J	J	144 - 181	144 - 181
1	6	GLN	GLN	ASP	ASP	6	A	A	182 - 195	182 - 195
2	6	GLN	GLN	ASP	ASP	6	B	B	182 - 195	182 - 195
3	6	GLN	GLN	ASP	ASP	6	C	C	182 - 195	182 - 195
4	6	GLN	GLN	ASP	ASP	6	D	D	182 - 195	182 - 195
5	6	GLN	GLN	ASP	ASP	6	E	E	182 - 195	182 - 195
6	6	GLN	GLN	ASP	ASP	6	F	F	182 - 195	182 - 195
7	6	GLN	GLN	ASP	ASP	6	G	G	182 - 195	182 - 195
8	6	GLN	GLN	ASP	ASP	6	H	H	182 - 195	182 - 195
9	6	GLN	GLN	ASP	ASP	6	I	I	182 - 195	182 - 195
10	6	GLN	GLN	ASP	ASP	6	J	J	182 - 195	182 - 195
1	7	VAL	VAL	ARG	ARG	1	A	A	196 - 205	196 - 205
2	7	VAL	VAL	ARG	ARG	1	B	B	196 - 205	196 - 205
3	7	VAL	VAL	ARG	ARG	1	C	C	196 - 205	196 - 205
4	7	VAL	VAL	ARG	ARG	1	D	D	196 - 205	196 - 205
5	7	VAL	VAL	ARG	ARG	1	E	E	196 - 205	196 - 205
6	7	VAL	VAL	ARG	ARG	1	F	F	196 - 205	196 - 205
7	7	VAL	VAL	ARG	ARG	1	G	G	196 - 205	196 - 205
8	7	VAL	VAL	ARG	ARG	1	H	H	196 - 205	196 - 205
9	7	VAL	VAL	ARG	ARG	1	I	I	196 - 205	196 - 205
10	7	VAL	VAL	ARG	ARG	1	J	J	196 - 205	196 - 205

#1: Protein	SOLUBLE ACETYLCHOLINE RECEPTOR Mass: 24688.578 Da / Num. of mol.: 10 / Fragment: RESIDUES 20-236 / Source method: isolated from a natural source / Source: (natural) APLYSIA CALIFORNICA (California sea hare) / References: UniProt: Q8WSF8
#2: Chemical	ChemComp-BS1 / (3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE Mass: 348.501 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂₄H₃₀NO
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 70 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	Y
Nonpolymer details	COMPOUND 31 IS 3ALPHA-[(10,11-DIHYDRO-5H-DIBENZO[A,D] CYCLOHEPTEN-5-YL)OXY]-8,8-DIMETHYL-8- ...COMPOUND 31 IS 3ALPHA-[(10,11-DIHYDRO-5H-DIBENZO[A,D] CYCLOHEPTEN-5-YL)OXY]-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1] OCTANE

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.7 Å³/Da / Density % sol: 53.7 % / Description: NONE

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 0
Detector	Type: MARRESEARCH / Detector: CCD / Date: Mar 10, 2006
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0 Å / Relative weight: 1
Reflection	Resolution: 2.7→44.6 Å / Num. obs: 67908 / % possible obs: 98 % / Observed criterion σ(I): 1 / Redundancy: 8.8 % / R_sym value: 0.077 / Net I/σ(I): 9.9
Reflection shell	Resolution: 2.7→2.8 Å / Redundancy: 5.7 % / Mean I/σ(I) obs: 1.6 / R_sym value: 0.49 / % possible all: 98

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Processing

Software

Name	Version	Classification
REFMAC	5.2.0019	refinement
EVAL15		data reduction
EVAL15		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2C9T

2c9t

Resolution: 2.7→42.76 Å / Cor.coef. F_o:F_c: 0.924 / Cor.coef. F_o:F_c free: 0.91 / SU B: 37.757 / SU ML: 0.338 / TLS residual ADP flag: UNVERIFIED / Cross valid method: THROUGHOUT / ESU R Free: 0.371 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.267	3549	5.1 %	RANDOM
R_work	0.237	-	-	-
obs	0.239	65580	97.6 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 9.65 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	2.93 Å²	1.47 Å²	0 Å²
2-	-	2.93 Å²	0 Å²
3-	-	-	-4.4 Å²

Refinement step

Cycle: LAST / Resolution: 2.7→42.76 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16360	0	52	70	16482

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.018	0.022	16840
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.591	1.956	23000
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	9.917	5	2040
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	31.984	24.557	790
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.454	15	2720
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.596	15	90
X-RAY DIFFRACTION	r_chiral_restr	0.093	0.2	2580
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	12882
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.22	0.2	6765
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined	0.324	0.2	11713
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.155	0.2	574
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.469	0.2	111
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.512	0.2	9
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	0.572	1.5	10508
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	0.757	2	16850
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	1.188	3	7276
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	1.948	4.5	6150
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Ens-ID: 1 / Refine-ID: X-RAY DIFFRACTION

Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	A	1369	tight positional	0.07	0.05
2	B	1369	tight positional	0.07	0.05
3	C	1369	tight positional	0.06	0.05
4	D	1369	tight positional	0.06	0.05
5	E	1369	tight positional	0.06	0.05
6	F	1369	tight positional	0.07	0.05
7	G	1369	tight positional	0.06	0.05
8	H	1369	tight positional	0.07	0.05
9	I	1369	tight positional	0.07	0.05
10	J	1369	tight positional	0.08	0.05
1	A	267	loose positional	0.65	5
2	B	267	loose positional	0.8	5
3	C	267	loose positional	1.28	5
4	D	267	loose positional	0.74	5
5	E	267	loose positional	0.61	5
6	F	267	loose positional	0.63	5
7	G	267	loose positional	0.7	5
8	H	267	loose positional	0.86	5
9	I	267	loose positional	0.68	5
10	J	267	loose positional	0.68	5
1	A	1369	tight thermal	0.13	0.5
2	B	1369	tight thermal	0.12	0.5
3	C	1369	tight thermal	0.1	0.5
4	D	1369	tight thermal	0.1	0.5
5	E	1369	tight thermal	0.1	0.5
6	F	1369	tight thermal	0.13	0.5
7	G	1369	tight thermal	0.12	0.5
8	H	1369	tight thermal	0.14	0.5
9	I	1369	tight thermal	0.12	0.5
10	J	1369	tight thermal	0.1	0.5
1	A	267	loose thermal	3.9	10
2	B	267	loose thermal	4.03	10
3	C	267	loose thermal	3.71	10
4	D	267	loose thermal	4.82	10
5	E	267	loose thermal	2.74	10
6	F	267	loose thermal	5.14	10
7	G	267	loose thermal	2.34	10
8	H	267	loose thermal	5.75	10
9	I	267	loose thermal	2.14	10
10	J	267	loose thermal	3.69	10

LS refinement shell

Resolution: 2.7→2.77 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.387	244	-
R_work	0.398	4265	-
obs	-	-	87.5 %

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	3.4439	0.544	0.8205	1.4782	-0.1688	3.2654	0.1381	-0.2536	0.0387	0.1196	-0.1357	0.0347	-0.1259	0.2684	-0.0024	-0.4866	0.0131	0.0816	-0.0817	-0.0887	-0.2605	55.5941	48.4658	49.1429
2	2.4767	0.0434	0.3607	3.1606	-0.3017	2.7397	0.1691	-0.2596	-0.2627	0.1879	-0.0565	0.0896	0.3984	-0.0112	-0.1126	-0.4357	0.0213	0.0747	-0.1187	-0.0424	-0.2242	42.2882	25.3148	47.3491
3	2.8628	-0.3071	-0.1562	2.9745	-0.2387	3.5516	0.0654	0.1546	-0.5571	-0.1629	-0.0136	-0.0108	0.8718	0.2042	-0.0517	-0.2057	0.1069	-0.0715	-0.094	-0.1665	-0.1078	45.339	16.3546	22.3431
4	3.6272	-0.4278	-0.1545	3.5262	0.3029	2.6774	0.0019	0.5094	-0.1291	-0.47	-0.0202	-0.3075	0.1646	0.3969	0.0183	-0.2764	0.1692	0.05	0.1774	-0.0279	-0.3199	60.3692	33.8872	8.8173
5	4.9894	-0.4169	-0.4195	2.4786	0.3544	3.4723	0.0446	0.0915	0.4901	-0.167	0.0293	-0.3283	-0.3169	0.7652	-0.0739	-0.3851	-0.0666	0.0672	0.0172	0.0152	-0.194	66.7647	53.8699	25.4506
6	3.3491	-0.2215	-0.329	1.7102	0.7167	3.8566	0.2699	0.2459	-0.013	-0.179	-0.2023	0.0819	-0.4335	-0.0397	-0.0675	-0.4338	-0.0711	0.1095	-0.0806	0.0534	-0.3723	17.1487	53.2001	68.2447
7	4.2061	1.0352	-0.5799	2.8027	0.4189	4.3959	-0.1627	-0.6447	-0.7487	-0.1313	-0.181	-0.177	0.8228	0.7087	0.3437	-0.4793	0.1062	0.144	0.1851	0.2024	-0.1133	30.0858	33.3506	80.4648
8	2.7772	0.7648	-1.9081	3.7136	-0.2152	4.5289	-0.1812	-0.8682	-0.4529	0.2527	-0.0417	-0.1088	0.7576	1.5569	0.2229	-0.6456	0.0085	-0.0141	0.956	0.3495	-0.1604	27.1096	36.7583	106.8624
9	3.7571	-0.1308	-2.354	2.9064	-0.0414	5.341	0.3132	-0.8884	0.1058	0.2438	-0.0029	0.0516	-0.8012	1.056	-0.3103	-0.3638	-0.4504	0.0276	0.2658	-0.0398	-0.3271	12.4194	58.7107	110.7663
10	6.0209	0.8887	-2.8156	2.6159	-0.4213	6.0926	0.818	0.392	0.7552	-0.0448	-0.2208	0.3847	-1.651	-0.6478	-0.5972	0.0839	0.0327	0.2445	-0.1769	0.0179	-0.145	6.1983	69.0047	86.8586

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 205
2	X-RAY DIFFRACTION	2	B	1 - 205
3	X-RAY DIFFRACTION	3	C	1 - 205
4	X-RAY DIFFRACTION	4	D	1 - 205
5	X-RAY DIFFRACTION	5	E	1 - 205
6	X-RAY DIFFRACTION	6	F	1 - 205
7	X-RAY DIFFRACTION	7	G	1 - 205
8	X-RAY DIFFRACTION	8	H	1 - 205
9	X-RAY DIFFRACTION	9	I	1 - 205
10	X-RAY DIFFRACTION	10	J	1 - 205

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