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- PDB-2oan: Structure of oxidized beta-actin -

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Open data

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Basic information

Entry

Database: PDB / ID: 2oan

Title

Structure of oxidized beta-actin

Components

Actin, cytoplasmic 1

Keywords

STRUCTURAL PROTEIN / Disulfide / Cysteine covalently modified by oxidation

Function / homology

Function and homology information

Cell-extracellular matrix interactions / Formation of the dystrophin-glycoprotein complex (DGC) / Adherens junctions interactions / B-WICH complex positively regulates rRNA expression / Gap junction degradation / Formation of annular gap junctions / MAP2K and MAPK activation / RHOF GTPase cycle / EPHB-mediated forward signaling / Regulation of actin dynamics for phagocytic cup formation ...
Similarity search - Function

Biological species

Bos taurus (domestic cattle)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.606 Å

Authors

Schmitzberger, F. / Lassing, I. / Nordlund, P. / Lindberg, U.

Citation

Journal: J.Mol.Biol. / Year: 2007
Title: Molecular and Structural Basis for Redox Regulation of beta-Actin.
Authors: Lassing, I. / Schmitzberger, F. / Bjornstedt, M. / Holmgren, A. / Nordlund, P. / Schutt, C.E. / Lindberg, U.

History

Deposition	Dec 16, 2006	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 1, 2007	Provider: repository / Type: Initial release
Revision 1.1	Oct 27, 2007	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Version format compliance
Revision 1.3	Nov 12, 2014	Group: Non-polymer description
Revision 1.4	Oct 18, 2017	Group: Refinement description / Category: software / Item: _software.name
Revision 1.5	Aug 30, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_conn_type / struct_ncs_dom_lim / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_conn_type.id / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_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_seq_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.6	Nov 20, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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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	2oan.cif.gz	584 KB	Display	PDBx/mmCIF format
PDB format	pdb2oan.ent.gz	482 KB	Display	PDB format
PDBx/mmJSON format	2oan.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/oa/2oan ftp://data.pdbj.org/pub/pdb/validation_reports/oa/2oan	HTTPS FTP

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Related structure data

Related structure data	1j6zS S: Starting model for refinement
Similar structure data	4pl8-d 2hpv-d 5h5y-d 5hld-d 6sc5-d 6sc7-d 6ai4-d 4jlr-2 3tgq-5 5c6g-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) 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

1j6zS

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#19 - Jul 2001 Actin similarity (10) #18 - Jun 2001 Myosin similarity (8) #241 - Jan 2020 Twenty Years of Molecules similarity (3)

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Assembly

Deposited unit

A: Actin, cytoplasmic 1

B: Actin, cytoplasmic 1

C: Actin, cytoplasmic 1

D: Actin, cytoplasmic 1

hetero molecules

170 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

B: Actin, cytoplasmic 1

D: Actin, cytoplasmic 1

hetero molecules

defined by author
85 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

C: Actin, cytoplasmic 1

hetero molecules

C: Actin, cytoplasmic 1

hetero molecules

defined by author
84.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

A: Actin, cytoplasmic 1

hetero molecules

A: Actin, cytoplasmic 1

hetero molecules

defined by author
84.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	119.174, 222.589, 133.719
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	20
Space group name H-M	C222₁

Components on special symmetry positions

ID	Model	Components
1	1	A-829- HOH
2	1	C-702- HOH
3	1	C-737- HOH
4	1	C-752- HOH
5	1	C-756- HOH

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
3	1	C
4	1	D
5	1	A
6	1	B
7	1	C
8	1	D
9	1	A
10	1	B
11	1	C
12	1	D
13	1	A
14	1	B
15	1	C
16	1	D
17	1	A
18	1	B
19	1	C
20	1	D
21	1	A
22	1	B
23	1	C
24	1	D
25	1	A
26	1	B
27	1	C
28	1	D
29	1	A
30	1	B
31	1	C
32	1	D
33	1	A
34	1	B
35	1	C
36	1	D
37	1	A
38	1	B
39	1	C
40	1	D
41	1	A
42	1	B
43	1	C
44	1	D
45	1	A
46	1	B
47	1	C
48	1	D
49	1	A
50	1	B
51	1	C
52	1	D
53	1	A
54	1	B
55	1	C
56	1	D
57	1	A
58	1	B
59	1	C
60	1	D
61	1	A
62	1	B
63	1	C
64	1	D
65	1	A
66	1	B
67	1	C
68	1	D
69	1	A
70	1	B
71	1	C
72	1	D
73	1	A
74	1	B
75	1	C
76	1	D
77	1	A
78	1	B
79	1	C
80	1	D
81	1	A
82	1	B
83	1	C
84	1	D
85	1	A
86	1	B
87	1	C
88	1	D
89	1	A
90	1	B
91	1	C
92	1	D
93	1	A
94	1	B
95	1	C
96	1	D
97	1	A
98	1	B
99	1	C
100	1	D
101	1	A
102	1	B
103	1	C
104	1	D
105	1	A
106	1	B
107	1	C
108	1	D
109	1	A
110	1	B
111	1	C
112	1	D
113	1	A
114	1	B
115	1	C
116	1	D
117	1	A
118	1	B
119	1	C
120	1	D
121	1	A
122	1	B
123	1	C
124	1	D
125	1	A
126	1	B
127	1	C
128	1	D
129	1	A
130	1	B
131	1	C
132	1	D
133	1	A
134	1	B
135	1	C
136	1	D
137	1	A
138	1	B
139	1	C
140	1	D
141	1	A
142	1	B
143	1	C
144	1	D
145	1	A
146	1	B
147	1	C
148	1	D
149	1	A
150	1	B
151	1	C
152	1	D
153	1	A
154	1	B
155	1	C
156	1	D
157	1	A
158	1	B
159	1	C
160	1	D
1	2	B
2	2	C
3	2	D
1	3	A
2	3	B
1	4	A
2	4	D
1	5	B
2	5	C
1	6	A
2	6	B
3	6	C
1	7	A
2	7	B
1	8	A
2	8	B
3	8	B
4	8	B
1	9	A
2	9	D
1	10	A
2	10	D
1	11	B
2	11	C
1	12	A
2	12	B
1	13	C
2	13	D
1	14	B
2	14	C
3	14	D
1	15	B
2	15	C
3	15	D
1	16	A
2	16	C
1	17	B
2	17	D
1	18	B
2	18	C
3	18	D
1	19	B
2	19	C
1	20	A
2	20	D
1	21	A
2	21	B
3	21	C
4	21	D
1	22	A
2	22	B
3	22	C
4	22	D
1	23	A
2	23	B
3	23	C
4	23	D
5	23	A
6	23	B
7	23	C
8	23	D
1	24	A
2	24	B
3	24	C
4	24	D
1	25	A
2	25	B
3	25	C
4	25	D
5	25	A
6	25	B
7	25	C
8	25	D
1	26	A
2	26	B
3	26	C
4	26	D
5	26	A
6	26	B
7	26	C
8	26	D
9	26	A
10	26	B
11	26	C
12	26	D
1	27	A
2	27	B
3	27	C
4	27	D
1	28	A
2	28	B
3	28	C
4	28	D
5	28	A
6	28	B
7	28	C
8	28	D
9	28	A
10	28	B
11	28	C
12	28	D
1	29	A
2	29	C
3	29	D
1	30	A
2	30	B
3	30	C
4	30	D
5	30	A
6	30	B
7	30	C
8	30	D
9	30	A
10	30	B
11	30	C
12	30	D
13	30	A
14	30	B
15	30	C
16	30	D
17	30	A
18	30	B
19	30	C
20	30	D
21	30	A
22	30	B
23	30	C
24	30	D
25	30	A
26	30	B
27	30	C
28	30	D
1	31	B
2	31	C
3	31	D
1	32	A
2	32	D
1	33	A
2	33	B
3	33	D
1	34	A
2	34	B
3	34	C
1	35	A
2	35	B
3	35	C
4	35	D
5	35	A
6	35	B
7	35	C
8	35	D
9	35	A
10	35	B
11	35	C
12	35	D
13	35	A
14	35	B
15	35	C
16	35	D
17	35	A
18	35	B
19	35	C
20	35	D
21	35	A
22	35	B
23	35	C
24	35	D
25	35	A
26	35	B
27	35	C
28	35	D
1	36	A
2	36	B
3	36	C
4	36	D
5	36	A
6	36	B
7	36	C
8	36	D
9	36	A
10	36	B
11	36	C
12	36	D
13	36	A
14	36	B
15	36	C
16	36	D
17	36	A
18	36	B
19	36	C
20	36	D
21	36	A
22	36	B
23	36	C
24	36	D
25	36	A
26	36	B
27	36	C
28	36	D
1	37	A
2	37	B
3	37	C
1	38	A
2	38	B
3	38	C
4	38	D
5	38	A
6	38	B
7	38	C
8	38	D
9	38	A
10	38	B
11	38	C
12	38	D
13	38	A
14	38	B
15	38	C
16	38	D
17	38	A
18	38	B
19	38	C
20	38	D
21	38	A
22	38	B
23	38	C
24	38	D
25	38	A
26	38	B
27	38	C
28	38	D
29	38	A
30	38	B
31	38	C
32	38	D
1	39	A
2	39	B
3	39	D
1	40	C
2	40	D
1	41	A
2	41	B
1	42	A
2	42	B
3	42	C
4	42	D
5	42	A
6	42	B
7	42	C
8	42	D
9	42	A
10	42	B
11	42	C
12	42	D
13	42	A
14	42	B
15	42	C
16	42	D
17	42	A
18	42	B
19	42	C
20	42	D
21	42	A
22	42	B
23	42	C
24	42	D
25	42	A
26	42	B
27	42	C
28	42	D
29	42	A
30	42	B
31	42	C
32	42	D
1	43	C
2	43	D
1	44	A
2	44	B
3	44	C
4	44	A
5	44	B
6	44	C
7	44	A
8	44	B
9	44	C
1	45	A
2	45	B
3	45	D
1	46	B
2	46	C
3	46	D
1	47	A
2	47	D
1	48	B
2	48	C
1	49	A
2	49	D
1	50	B
2	50	C
1	51	B
2	51	C
3	51	D
1	52	B
2	52	C
3	52	D
1	53	A
2	53	D
1	54	B
2	54	C
1	55	A
2	55	C
3	55	D
1	56	A
2	56	C
3	56	D
1	57	C
2	57	D
1	58	B
2	58	C
3	58	D
1	59	B
2	59	C
1	60	A
2	60	D
1	61	B
2	61	C
3	61	D
1	62	A
2	62	C
3	62	D
1	63	A
2	63	B
3	63	C
4	63	D
1	64	A
2	64	B
3	64	D
1	65	A
2	65	C
3	65	D
1	66	A
2	66	D
1	67	B
2	67	C
1	68	A
2	68	B
3	68	D
1	69	A
2	69	C
3	69	D
1	70	A
2	70	C
3	70	D

NCS domain segments:

Dom-ID	Component-ID	Ens-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	1	ALA	ALA	VAL	VAL	2	A	A	7 - 9	7 - 9
2	1	1	ALA	ALA	VAL	VAL	2	B	B	7 - 9	7 - 9
3	1	1	ALA	ALA	VAL	VAL	2	C	C	7 - 9	7 - 9
4	1	1	ALA	ALA	VAL	VAL	2	D	D	7 - 9	7 - 9
5	2	1	SER	SER	ALA	ALA	2	A	A	52 - 58	52 - 58
6	2	1	SER	SER	ALA	ALA	2	B	B	52 - 58	52 - 58
7	2	1	SER	SER	ALA	ALA	2	C	C	52 - 58	52 - 58
8	2	1	SER	SER	ALA	ALA	2	D	D	52 - 58	52 - 58
9	3	1	GLY	GLY	LEU	LEU	4	A	A	63 - 65	63 - 65
10	3	1	GLY	GLY	LEU	LEU	4	B	B	63 - 65	63 - 65
11	3	1	GLY	GLY	LEU	LEU	4	C	C	63 - 65	63 - 65
12	3	1	GLY	GLY	LEU	LEU	4	D	D	63 - 65	63 - 65
13	4	1	THR	THR	GLY	GLY	2	A	A	149 - 156	149 - 156
14	4	1	THR	THR	GLY	GLY	2	B	B	149 - 156	149 - 156
15	4	1	THR	THR	GLY	GLY	2	C	C	149 - 156	149 - 156
16	4	1	THR	THR	GLY	GLY	2	D	D	149 - 156	149 - 156
17	5	1	LEU	LEU	GLY	GLY	2	A	A	180 - 182	180 - 182
18	5	1	LEU	LEU	GLY	GLY	2	B	B	180 - 182	180 - 182
19	5	1	LEU	LEU	GLY	GLY	2	C	C	180 - 182	180 - 182
20	5	1	LEU	LEU	GLY	GLY	2	D	D	180 - 182	180 - 182
21	6	1	SER	SER	SER	SER	2	A	A	271	271
22	6	1	SER	SER	SER	SER	2	B	B	271	271
23	6	1	SER	SER	SER	SER	2	C	C	271	271
24	6	1	SER	SER	SER	SER	2	D	D	271	271
25	7	1	TYR	TYR	VAL	VAL	2	A	A	337 - 339	337 - 339
26	7	1	TYR	TYR	VAL	VAL	2	B	B	337 - 339	337 - 339
27	7	1	TYR	TYR	VAL	VAL	2	C	C	337 - 339	337 - 339
28	7	1	TYR	TYR	VAL	VAL	2	D	D	337 - 339	337 - 339
29	8	1	ALA	ALA	SER	SER	6	A	A	347 - 350	347 - 350
30	8	1	ALA	ALA	SER	SER	6	B	B	347 - 350	347 - 350
31	8	1	ALA	ALA	SER	SER	6	C	C	347 - 350	347 - 350
32	8	1	ALA	ALA	SER	SER	6	D	D	347 - 350	347 - 350
33	9	1	ILE	ILE	LYS	LYS	6	A	A	357 - 359	357 - 359
34	9	1	ILE	ILE	LYS	LYS	6	B	B	357 - 359	357 - 359
35	9	1	ILE	ILE	LYS	LYS	6	C	C	357 - 359	357 - 359
36	9	1	ILE	ILE	LYS	LYS	6	D	D	357 - 359	357 - 359
37	10	1	GLU	GLU	THR	THR	6	A	A	226 - 229	226 - 229
38	10	1	GLU	GLU	THR	THR	6	B	B	226 - 229	226 - 229
39	10	1	GLU	GLU	THR	THR	6	C	C	226 - 229	226 - 229
40	10	1	GLU	GLU	THR	THR	6	D	D	226 - 229	226 - 229
41	11	1	LEU	LEU	LEU	LEU	2	A	A	236	236
42	11	1	LEU	LEU	LEU	LEU	2	B	B	236	236
43	11	1	LEU	LEU	LEU	LEU	2	C	C	236	236
44	11	1	LEU	LEU	LEU	LEU	2	D	D	236	236
45	12	1	SER	SER	LYS	LYS	4	A	A	60 - 61	60 - 61
46	12	1	SER	SER	LYS	LYS	4	B	B	60 - 61	60 - 61
47	12	1	SER	SER	LYS	LYS	4	C	C	60 - 61	60 - 61
48	12	1	SER	SER	LYS	LYS	4	D	D	60 - 61	60 - 61
49	13	1	ALA	ALA	ASP	ASP	2	A	A	174 - 179	174 - 179
50	13	1	ALA	ALA	ASP	ASP	2	B	B	174 - 179	174 - 179
51	13	1	ALA	ALA	ASP	ASP	2	C	C	174 - 179	174 - 179
52	13	1	ALA	ALA	ASP	ASP	2	D	D	174 - 179	174 - 179
53	14	1	ILE	ILE	LYS	LYS	2	A	A	289 - 291	289 - 291
54	14	1	ILE	ILE	LYS	LYS	2	B	B	289 - 291	289 - 291
55	14	1	ILE	ILE	LYS	LYS	2	C	C	289 - 291	289 - 291
56	14	1	ILE	ILE	LYS	LYS	2	D	D	289 - 291	289 - 291
57	15	1	LYS	LYS	CYS	CYS	6	A	A	284 - 285	284 - 285
58	15	1	LYS	LYS	CYS	CYS	6	B	B	284 - 285	284 - 285
59	15	1	LYS	LYS	CYS	CYS	6	C	C	284 - 285	284 - 285
60	15	1	LYS	LYS	CYS	CYS	6	D	D	284 - 285	284 - 285
61	16	1	PRO	PRO	PRO	PRO	2	A	A	102 - 112	102 - 112
62	16	1	PRO	PRO	PRO	PRO	2	B	B	102 - 112	102 - 112
63	16	1	PRO	PRO	PRO	PRO	2	C	C	102 - 112	102 - 112
64	16	1	PRO	PRO	PRO	PRO	2	D	D	102 - 112	102 - 112
65	17	1	PRO	PRO	PRO	PRO	6	A	A	98	98
66	17	1	PRO	PRO	PRO	PRO	6	B	B	98	98
67	17	1	PRO	PRO	PRO	PRO	6	C	C	98	98
68	17	1	PRO	PRO	PRO	PRO	6	D	D	98	98
69	18	1	VAL	VAL	ALA	ALA	2	A	A	96 - 97	96 - 97
70	18	1	VAL	VAL	ALA	ALA	2	B	B	96 - 97	96 - 97
71	18	1	VAL	VAL	ALA	ALA	2	C	C	96 - 97	96 - 97
72	18	1	VAL	VAL	ALA	ALA	2	D	D	96 - 97	96 - 97
73	19	1	ALA	ALA	ALA	ALA	5	A	A	321	321
74	19	1	ALA	ALA	ALA	ALA	5	B	B	321	321
75	19	1	ALA	ALA	ALA	ALA	5	C	C	321	321
76	19	1	ALA	ALA	ALA	ALA	5	D	D	321	321
77	20	1	ILE	ILE	PRO	PRO	2	A	A	327 - 333	327 - 333
78	20	1	ILE	ILE	PRO	PRO	2	B	B	327 - 333	327 - 333
79	20	1	ILE	ILE	PRO	PRO	2	C	C	327 - 333	327 - 333
80	20	1	ILE	ILE	PRO	PRO	2	D	D	327 - 333	327 - 333
81	21	1	TYR	TYR	TYR	TYR	2	A	A	198	198
82	21	1	TYR	TYR	TYR	TYR	2	B	B	198	198
83	21	1	TYR	TYR	TYR	TYR	2	C	C	198	198
84	21	1	TYR	TYR	TYR	TYR	2	D	D	198	198
85	22	1	GLU	GLU	ARG	ARG	2	A	A	205 - 206	205 - 206
86	22	1	GLU	GLU	ARG	ARG	2	B	B	205 - 206	205 - 206
87	22	1	GLU	GLU	ARG	ARG	2	C	C	205 - 206	205 - 206
88	22	1	GLU	GLU	ARG	ARG	2	D	D	205 - 206	205 - 206
89	23	1	GLU	GLU	GLY	GLY	4	A	A	167 - 168	167 - 168
90	23	1	GLU	GLU	GLY	GLY	4	B	B	167 - 168	167 - 168
91	23	1	GLU	GLU	GLY	GLY	4	C	C	167 - 168	167 - 168
92	23	1	GLU	GLU	GLY	GLY	4	D	D	167 - 168	167 - 168
93	24	1	GLY	GLY	HIS	HIS	2	A	A	273 - 275	273 - 275
94	24	1	GLY	GLY	HIS	HIS	2	B	B	273 - 275	273 - 275
95	24	1	GLY	GLY	HIS	HIS	2	C	C	273 - 275	273 - 275
96	24	1	GLY	GLY	HIS	HIS	2	D	D	273 - 275	273 - 275
97	25	1	VAL	VAL	PRO	PRO	1	A	A	10 - 27	10 - 27
98	25	1	VAL	VAL	PRO	PRO	1	B	B	10 - 27	10 - 27
99	25	1	VAL	VAL	PRO	PRO	1	C	C	10 - 27	10 - 27
100	25	1	VAL	VAL	PRO	PRO	1	D	D	10 - 27	10 - 27
101	26	1	PHE	PHE	PHE	PHE	3	A	A	124	124
102	26	1	PHE	PHE	PHE	PHE	3	B	B	124	124
103	26	1	PHE	PHE	PHE	PHE	3	C	C	124	124
104	26	1	PHE	PHE	PHE	PHE	3	D	D	124	124
105	27	1	TYR	TYR	MET	MET	1	A	A	306 - 313	306 - 313
106	27	1	TYR	TYR	MET	MET	1	B	B	306 - 313	306 - 313
107	27	1	TYR	TYR	MET	MET	1	C	C	306 - 313	306 - 313
108	27	1	TYR	TYR	MET	MET	1	D	D	306 - 313	306 - 313
109	28	1	GLN	GLN	LEU	LEU	2	A	A	314 - 320	314 - 320
110	28	1	GLN	GLN	LEU	LEU	2	B	B	314 - 320	314 - 320
111	28	1	GLN	GLN	LEU	LEU	2	C	C	314 - 320	314 - 320
112	28	1	GLN	GLN	LEU	LEU	2	D	D	314 - 320	314 - 320
113	29	1	TRP	TRP	SER	SER	2	A	A	340 - 344	340 - 344
114	29	1	TRP	TRP	SER	SER	2	B	B	340 - 344	340 - 344
115	29	1	TRP	TRP	SER	SER	2	C	C	340 - 344	340 - 344
116	29	1	TRP	TRP	SER	SER	2	D	D	340 - 344	340 - 344
117	30	1	VAL	VAL	LEU	LEU	2	A	A	134 - 142	134 - 142
118	30	1	VAL	VAL	LEU	LEU	2	B	B	134 - 142	134 - 142
119	30	1	VAL	VAL	LEU	LEU	2	C	C	134 - 142	134 - 142
120	30	1	VAL	VAL	LEU	LEU	2	D	D	134 - 142	134 - 142
121	31	1	TRP	TRP	PHE	PHE	1	A	A	86 - 90	86 - 90
122	31	1	TRP	TRP	PHE	PHE	1	B	B	86 - 90	86 - 90
123	31	1	TRP	TRP	PHE	PHE	1	C	C	86 - 90	86 - 90
124	31	1	TRP	TRP	PHE	PHE	1	D	D	86 - 90	86 - 90
125	32	1	GLU	GLU	MET	MET	2	A	A	125 - 132	125 - 132
126	32	1	GLU	GLU	MET	MET	2	B	B	125 - 132	125 - 132
127	32	1	GLU	GLU	MET	MET	2	C	C	125 - 132	125 - 132
128	32	1	GLU	GLU	MET	MET	2	D	D	125 - 132	125 - 132
129	33	1	TRP	TRP	TRP	TRP	1	A	A	79	79
130	33	1	TRP	TRP	TRP	TRP	1	B	B	79	79
131	33	1	TRP	TRP	TRP	TRP	1	C	C	79	79
132	33	1	TRP	TRP	TRP	TRP	1	D	D	79	79
133	34	1	ASP	ASP	MET	MET	2	A	A	81 - 82	81 - 82
134	34	1	ASP	ASP	MET	MET	2	B	B	81 - 82	81 - 82
135	34	1	ASP	ASP	MET	MET	2	C	C	81 - 82	81 - 82
136	34	1	ASP	ASP	MET	MET	2	D	D	81 - 82	81 - 82
137	35	1	THR	THR	ILE	ILE	2	A	A	278 - 282	278 - 282
138	35	1	THR	THR	ILE	ILE	2	B	B	278 - 282	278 - 282
139	35	1	THR	THR	ILE	ILE	2	C	C	278 - 282	278 - 282
140	35	1	THR	THR	ILE	ILE	2	D	D	278 - 282	278 - 282
141	36	1	LYS	LYS	LYS	LYS	2	A	A	84	84
142	36	1	LYS	LYS	LYS	LYS	2	B	B	84	84
143	36	1	LYS	LYS	LYS	LYS	2	C	C	84	84
144	36	1	LYS	LYS	LYS	LYS	2	D	D	84	84
145	37	1	LYS	LYS	THR	THR	2	A	A	118 - 120	118 - 120
146	37	1	LYS	LYS	THR	THR	2	B	B	118 - 120	118 - 120
147	37	1	LYS	LYS	THR	THR	2	C	C	118 - 120	118 - 120
148	37	1	LYS	LYS	THR	THR	2	D	D	118 - 120	118 - 120
149	38	1	ALA	ALA	LEU	LEU	4	A	A	170 - 171	170 - 171
150	38	1	ALA	ALA	LEU	LEU	4	B	B	170 - 171	170 - 171
151	38	1	ALA	ALA	LEU	LEU	4	C	C	170 - 171	170 - 171
152	38	1	ALA	ALA	LEU	LEU	4	D	D	170 - 171	170 - 171
153	39	1	ILE	ILE	MET	MET	2	A	A	122 - 123	122 - 123
154	39	1	ILE	ILE	MET	MET	2	B	B	122 - 123	122 - 123
155	39	1	ILE	ILE	MET	MET	2	C	C	122 - 123	122 - 123
156	39	1	ILE	ILE	MET	MET	2	D	D	122 - 123	122 - 123
157	40	1	LEU	LEU	LEU	LEU	2	A	A	346	346
158	40	1	LEU	LEU	LEU	LEU	2	B	B	346	346
159	40	1	LEU	LEU	LEU	LEU	2	C	C	346	346
160	40	1	LEU	LEU	LEU	LEU	2	D	D	346	346
1	1	2	ARG	ARG	ARG	ARG	3	B	B	95	95
2	1	2	ARG	ARG	ARG	ARG	3	C	C	95	95
3	1	2	ARG	ARG	ARG	ARG	3	D	D	95	95
1	1	3	PRO	PRO	PRO	PRO	2	A	A	172	172
2	1	3	PRO	PRO	PRO	PRO	2	B	B	172	172
1	1	4	ALA	ALA	ALA	ALA	4	A	A	6	6
2	1	4	ALA	ALA	ALA	ALA	4	D	D	6	6
1	1	5	ALA	ALA	ALA	ALA	4	B	B	6	6
2	1	5	ALA	ALA	ALA	ALA	4	C	C	6	6
1	1	6	ARG	ARG	ARG	ARG	6	A	A	39	39
2	1	6	ARG	ARG	ARG	ARG	6	B	B	39	39
3	1	6	ARG	ARG	ARG	ARG	6	C	C	39	39
1	1	7	HIS	HIS	HIS	HIS	2	A	A	173	173
2	1	7	HIS	HIS	HIS	HIS	2	B	B	173	173
1	1	8	ATP	ATP	ATP	ATP	6	A	G	501
2	1	8	ATP	ATP	ATP	ATP	6	B	J	501
3	1	8	ATP	ATP	ATP	ATP	6	B	J	501
4	1	8	ATP	ATP	ATP	ATP	6	B	J	501
1	1	9	TRP	TRP	TRP	TRP	6	A	A	356	356
2	1	9	TRP	TRP	TRP	TRP	6	D	D	356	356
1	1	10	GLU	GLU	GLU	GLU	3	A	A	276	276
2	1	10	GLU	GLU	GLU	GLU	3	D	D	276	276
1	1	11	GLU	GLU	GLU	GLU	2	B	B	276	276
2	1	11	GLU	GLU	GLU	GLU	2	C	C	276	276
1	1	12	TYR	TYR	TYR	TYR	5	A	A	169	169
2	1	12	TYR	TYR	TYR	TYR	5	B	B	169	169
1	1	13	TYR	TYR	TYR	TYR	5	C	C	169	169
2	1	13	TYR	TYR	TYR	TYR	5	D	D	169	169
1	1	14	ARG	ARG	ARG	ARG	4	B	B	62	62
2	1	14	ARG	ARG	ARG	ARG	4	C	C	62	62
3	1	14	ARG	ARG	ARG	ARG	4	D	D	62	62
1	1	15	LYS	LYS	LYS	LYS	6	B	B	50	50
2	1	15	LYS	LYS	LYS	LYS	6	C	C	50	50
3	1	15	LYS	LYS	LYS	LYS	6	D	D	50	50
1	1	16	ARG	ARG	ARG	ARG	2	A	A	147	147
2	1	16	ARG	ARG	ARG	ARG	2	C	C	147	147
1	1	17	ARG	ARG	ARG	ARG	1	B	B	147	147
2	1	17	ARG	ARG	ARG	ARG	1	D	D	147	147
1	1	18	ARG	ARG	GLY	GLY	5	B	B	196 - 197	196 - 197
2	1	18	ARG	ARG	GLY	GLY	5	C	C	196 - 197	196 - 197
3	1	18	ARG	ARG	GLY	GLY	5	D	D	196 - 197	196 - 197
1	1	19	THR	THR	THR	THR	4	B	B	203	203
2	1	19	THR	THR	THR	THR	4	C	C	203	203
1	1	20	GLU	GLU	GLU	GLU	3	A	A	117	117
2	1	20	GLU	GLU	GLU	GLU	3	D	D	117	117
1	1	21	ILE	ILE	ILE	ILE	3	A	A	85	85
2	1	21	ILE	ILE	ILE	ILE	3	B	B	85	85
3	1	21	ILE	ILE	ILE	ILE	3	C	C	85	85
4	1	21	ILE	ILE	ILE	ILE	3	D	D	85	85
1	1	22	GLU	GLU	HIS	HIS	4	A	A	100 - 101	100 - 101
2	1	22	GLU	GLU	HIS	HIS	4	B	B	100 - 101	100 - 101
3	1	22	GLU	GLU	HIS	HIS	4	C	C	100 - 101	100 - 101
4	1	22	GLU	GLU	HIS	HIS	4	D	D	100 - 101	100 - 101
1	1	23	SER	SER	MET	MET	1	A	A	300 - 305	300 - 305
2	1	23	SER	SER	MET	MET	1	B	B	300 - 305	300 - 305
3	1	23	SER	SER	MET	MET	1	C	C	300 - 305	300 - 305
4	1	23	SER	SER	MET	MET	1	D	D	300 - 305	300 - 305
5	2	23	LEU	LEU	LEU	LEU	4	A	A	293 - 299	293 - 299
6	2	23	LEU	LEU	LEU	LEU	4	B	B	293 - 299	293 - 299
7	2	23	LEU	LEU	LEU	LEU	4	C	C	293 - 299	293 - 299
8	2	23	LEU	LEU	LEU	LEU	4	D	D	293 - 299	293 - 299
1	1	24	ASP	ASP	ASP	ASP	5	A	A	292	292
2	1	24	ASP	ASP	ASP	ASP	5	B	B	292	292
3	1	24	ASP	ASP	ASP	ASP	5	C	C	292	292
4	1	24	ASP	ASP	ASP	ASP	5	D	D	292	292
1	1	25	LEU	LEU	ILE	ILE	2	A	A	185 - 192	185 - 192
2	1	25	LEU	LEU	ILE	ILE	2	B	B	185 - 192	185 - 192
3	1	25	LEU	LEU	ILE	ILE	2	C	C	185 - 192	185 - 192
4	1	25	LEU	LEU	ILE	ILE	2	D	D	185 - 192	185 - 192
5	2	25	ASP	ASP	ASP	ASP	3	A	A	184	184
6	2	25	ASP	ASP	ASP	ASP	3	B	B	184	184
7	2	25	ASP	ASP	ASP	ASP	3	C	C	184	184
8	2	25	ASP	ASP	ASP	ASP	3	D	D	184	184
1	1	26	TYR	TYR	TYR	TYR	6	A	A	362	362
2	1	26	TYR	TYR	TYR	TYR	6	B	B	362	362
3	1	26	TYR	TYR	TYR	TYR	6	C	C	362	362
4	1	26	TYR	TYR	TYR	TYR	6	D	D	362	362
5	2	26	SER	SER	VAL	VAL	6	A	A	368 - 370	368 - 370
6	2	26	SER	SER	VAL	VAL	6	B	B	368 - 370	368 - 370
7	2	26	SER	SER	VAL	VAL	6	C	C	368 - 370	368 - 370
8	2	26	SER	SER	VAL	VAL	6	D	D	368 - 370	368 - 370
9	3	26	GLU	GLU	SER	SER	6	A	A	364 - 365	364 - 365
10	3	26	GLU	GLU	SER	SER	6	B	B	364 - 365	364 - 365
11	3	26	GLU	GLU	SER	SER	6	C	C	364 - 365	364 - 365
12	3	26	GLU	GLU	SER	SER	6	D	D	364 - 365	364 - 365
1	1	27	ASP	ASP	ASP	ASP	3	A	A	80	80
2	1	27	ASP	ASP	ASP	ASP	3	B	B	80	80
3	1	27	ASP	ASP	ASP	ASP	3	C	C	80	80
4	1	27	ASP	ASP	ASP	ASP	3	D	D	80	80
1	1	28	LYS	LYS	TYR	TYR	5	A	A	68 - 69	68 - 69
2	1	28	LYS	LYS	TYR	TYR	5	B	B	68 - 69	68 - 69
3	1	28	LYS	LYS	TYR	TYR	5	C	C	68 - 69	68 - 69
4	1	28	LYS	LYS	TYR	TYR	5	D	D	68 - 69	68 - 69
5	2	28	PRO	PRO	ILE	ILE	2	A	A	70 - 71	70 - 71
6	2	28	PRO	PRO	ILE	ILE	2	B	B	70 - 71	70 - 71
7	2	28	PRO	PRO	ILE	ILE	2	C	C	70 - 71	70 - 71
8	2	28	PRO	PRO	ILE	ILE	2	D	D	70 - 71	70 - 71
9	3	28	HIS	HIS	ASN	ASN	2	A	A	73 - 78	73 - 78
10	3	28	HIS	HIS	ASN	ASN	2	B	B	73 - 78	73 - 78
11	3	28	HIS	HIS	ASN	ASN	2	C	C	73 - 78	73 - 78
12	3	28	HIS	HIS	ASN	ASN	2	D	D	73 - 78	73 - 78
1	1	29	THR	THR	LEU	LEU	5	A	A	66 - 67	66 - 67
2	1	29	THR	THR	LEU	LEU	5	C	C	66 - 67	66 - 67
3	1	29	THR	THR	LEU	LEU	5	D	D	66 - 67	66 - 67
1	1	30	GLU	GLU	GLU	GLU	3	A	A	72	72
2	1	30	GLU	GLU	GLU	GLU	3	B	B	72	72
3	1	30	GLU	GLU	GLU	GLU	3	C	C	72	72
4	1	30	GLU	GLU	GLU	GLU	3	D	D	72	72
5	2	30	THR	THR	THR	THR	5	A	A	148	148
6	2	30	THR	THR	THR	THR	5	B	B	148	148
7	2	30	THR	THR	THR	THR	5	C	C	148	148
8	2	30	THR	THR	THR	THR	5	D	D	148	148
9	3	30	ASP	ASP	GLU	GLU	2	A	A	211 - 214	211 - 214
10	3	30	ASP	ASP	GLU	GLU	2	B	B	211 - 214	211 - 214
11	3	30	ASP	ASP	GLU	GLU	2	C	C	211 - 214	211 - 214
12	3	30	ASP	ASP	GLU	GLU	2	D	D	211 - 214	211 - 214
13	4	30	ILE	ILE	VAL	VAL	2	A	A	208 - 209	208 - 209
14	4	30	ILE	ILE	VAL	VAL	2	B	B	208 - 209	208 - 209
15	4	30	ILE	ILE	VAL	VAL	2	C	C	208 - 209	208 - 209
16	4	30	ILE	ILE	VAL	VAL	2	D	D	208 - 209	208 - 209
17	5	30	LEU	LEU	CYS	CYS	2	A	A	216 - 217	216 - 217
18	5	30	LEU	LEU	CYS	CYS	2	B	B	216 - 217	216 - 217
19	5	30	LEU	LEU	CYS	CYS	2	C	C	216 - 217	216 - 217
20	5	30	LEU	LEU	CYS	CYS	2	D	D	216 - 217	216 - 217
21	6	30	ALA	ALA	PHE	PHE	4	A	A	220 - 223	220 - 223
22	6	30	ALA	ALA	PHE	PHE	4	B	B	220 - 223	220 - 223
23	6	30	ALA	ALA	PHE	PHE	4	C	C	220 - 223	220 - 223
24	6	30	ALA	ALA	PHE	PHE	4	D	D	220 - 223	220 - 223
25	7	30	VAL	VAL	VAL	VAL	2	A	A	219	219
26	7	30	VAL	VAL	VAL	VAL	2	B	B	219	219
27	7	30	VAL	VAL	VAL	VAL	2	C	C	219	219
28	7	30	VAL	VAL	VAL	VAL	2	D	D	219	219
1	1	31	GLU	GLU	GLU	GLU	3	B	B	83	83
2	1	31	GLU	GLU	GLU	GLU	3	C	C	83	83
3	1	31	GLU	GLU	GLU	GLU	3	D	D	83	83
1	1	32	ARG	ARG	ARG	ARG	3	A	A	210	210
2	1	32	ARG	ARG	ARG	ARG	3	D	D	210	210
1	1	33	GLU	GLU	GLU	GLU	2	A	A	207	207
2	1	33	GLU	GLU	GLU	GLU	2	B	B	207	207
3	1	33	GLU	GLU	GLU	GLU	2	D	D	207	207
1	1	34	LYS	LYS	LYS	LYS	5	A	A	215	215
2	1	34	LYS	LYS	LYS	LYS	5	B	B	215	215
3	1	34	LYS	LYS	LYS	LYS	5	C	C	215	215
1	1	35	ILE	ILE	THR	THR	4	A	A	248 - 249	248 - 249
2	1	35	ILE	ILE	THR	THR	4	B	B	248 - 249	248 - 249
3	1	35	ILE	ILE	THR	THR	4	C	C	248 - 249	248 - 249
4	1	35	ILE	ILE	THR	THR	4	D	D	248 - 249	248 - 249
5	2	35	ARG	ARG	LEU	LEU	2	A	A	256 - 261	256 - 261
6	2	35	ARG	ARG	LEU	LEU	2	B	B	256 - 261	256 - 261
7	2	35	ARG	ARG	LEU	LEU	2	C	C	256 - 261	256 - 261
8	2	35	ARG	ARG	LEU	LEU	2	D	D	256 - 261	256 - 261
9	3	35	ARG	ARG	ARG	ARG	2	A	A	254	254
10	3	35	ARG	ARG	ARG	ARG	2	B	B	254	254
11	3	35	ARG	ARG	ARG	ARG	2	C	C	254	254
12	3	35	ARG	ARG	ARG	ARG	2	D	D	254	254
13	4	35	ILE	ILE	ILE	ILE	5	A	A	250	250
14	4	35	ILE	ILE	ILE	ILE	5	B	B	250	250
15	4	35	ILE	ILE	ILE	ILE	5	C	C	250	250
16	4	35	ILE	ILE	ILE	ILE	5	D	D	250	250
17	5	35	GLY	GLY	GLY	GLY	4	A	A	251	251
18	5	35	GLY	GLY	GLY	GLY	4	B	B	251	251
19	5	35	GLY	GLY	GLY	GLY	4	C	C	251	251
20	5	35	GLY	GLY	GLY	GLY	4	D	D	251	251
21	6	35	ASN	ASN	GLU	GLU	5	A	A	252 - 253	252 - 253
22	6	35	ASN	ASN	GLU	GLU	5	B	B	252 - 253	252 - 253
23	6	35	ASN	ASN	GLU	GLU	5	C	C	252 - 253	252 - 253
24	6	35	ASN	ASN	GLU	GLU	5	D	D	252 - 253	252 - 253
25	7	35	GLN	GLN	MET	MET	2	A	A	263 - 269	263 - 269
26	7	35	GLN	GLN	MET	MET	2	B	B	263 - 269	263 - 269
27	7	35	GLN	GLN	MET	MET	2	C	C	263 - 269	263 - 269
28	7	35	GLN	GLN	MET	MET	2	D	D	263 - 269	263 - 269
1	1	36	PRO	PRO	SER	SER	6	A	A	322 - 323	322 - 323
2	1	36	PRO	PRO	SER	SER	6	B	B	322 - 323	322 - 323
3	1	36	PRO	PRO	SER	SER	6	C	C	322 - 323	322 - 323
4	1	36	PRO	PRO	SER	SER	6	D	D	322 - 323	322 - 323
5	2	36	LYS	LYS	LYS	LYS	5	A	A	326	326
6	2	36	LYS	LYS	LYS	LYS	5	B	B	326	326
7	2	36	LYS	LYS	LYS	LYS	5	C	C	326	326
8	2	36	LYS	LYS	LYS	LYS	5	D	D	326	326
9	3	36	ARG	ARG	ARG	ARG	2	A	A	335	335
10	3	36	ARG	ARG	ARG	ARG	2	B	B	335	335
11	3	36	ARG	ARG	ARG	ARG	2	C	C	335	335
12	3	36	ARG	ARG	ARG	ARG	2	D	D	335	335
13	4	36	LYS	LYS	LYS	LYS	3	A	A	336	336
14	4	36	LYS	LYS	LYS	LYS	3	B	B	336	336
15	4	36	LYS	LYS	LYS	LYS	3	C	C	336	336
16	4	36	LYS	LYS	LYS	LYS	3	D	D	336	336
17	5	36	ARG	ARG	ARG	ARG	3	A	A	28	28
18	5	36	ARG	ARG	ARG	ARG	3	B	B	28	28
19	5	36	ARG	ARG	ARG	ARG	3	C	C	28	28
20	5	36	ARG	ARG	ARG	ARG	3	D	D	28	28
21	6	36	ALA	ALA	VAL	VAL	2	A	A	29 - 30	29 - 30
22	6	36	ALA	ALA	VAL	VAL	2	B	B	29 - 30	29 - 30
23	6	36	ALA	ALA	VAL	VAL	2	C	C	29 - 30	29 - 30
24	6	36	ALA	ALA	VAL	VAL	2	D	D	29 - 30	29 - 30
25	7	36	PRO	PRO	ILE	ILE	2	A	A	32 - 34	32 - 34
26	7	36	PRO	PRO	ILE	ILE	2	B	B	32 - 34	32 - 34
27	7	36	PRO	PRO	ILE	ILE	2	C	C	32 - 34	32 - 34
28	7	36	PRO	PRO	ILE	ILE	2	D	D	32 - 34	32 - 34
1	1	37	ARG	ARG	ARG	ARG	3	A	A	183	183
2	1	37	ARG	ARG	ARG	ARG	3	B	B	183	183
3	1	37	ARG	ARG	ARG	ARG	3	C	C	183	183
1	1	38	SER	SER	SER	SER	6	A	A	233	233
2	1	38	SER	SER	SER	SER	6	B	B	233	233
3	1	38	SER	SER	SER	SER	6	C	C	233	233
4	1	38	SER	SER	SER	SER	6	D	D	233	233
5	2	38	ALA	ALA	GLY	GLY	2	A	A	144 - 146	144 - 146
6	2	38	ALA	ALA	GLY	GLY	2	B	B	144 - 146	144 - 146
7	2	38	ALA	ALA	GLY	GLY	2	C	C	144 - 146	144 - 146
8	2	38	ALA	ALA	GLY	GLY	2	D	D	144 - 146	144 - 146
9	3	38	SER	SER	SER	SER	5	A	A	234	234
10	3	38	SER	SER	SER	SER	5	B	B	234	234
11	3	38	SER	SER	SER	SER	5	C	C	234	234
12	3	38	SER	SER	SER	SER	5	D	D	234	234
13	4	38	SER	SER	SER	SER	4	A	A	235	235
14	4	38	SER	SER	SER	SER	4	B	B	235	235
15	4	38	SER	SER	SER	SER	4	C	C	235	235
16	4	38	SER	SER	SER	SER	4	D	D	235	235
17	5	38	GLU	GLU	GLU	GLU	6	A	A	361	361
18	5	38	GLU	GLU	GLU	GLU	6	B	B	361	361
19	5	38	GLU	GLU	GLU	GLU	6	C	C	361	361
20	5	38	GLU	GLU	GLU	GLU	6	D	D	361	361
21	6	38	GLY	GLY	TYR	TYR	2	A	A	158 - 166	158 - 166
22	6	38	GLY	GLY	TYR	TYR	2	B	B	158 - 166	158 - 166
23	6	38	GLY	GLY	TYR	TYR	2	C	C	158 - 166	158 - 166
24	6	38	GLY	GLY	TYR	TYR	2	D	D	158 - 166	158 - 166
25	7	38	TYR	TYR	TYR	TYR	3	A	A	143	143
26	7	38	TYR	TYR	TYR	TYR	3	B	B	143	143
27	7	38	TYR	TYR	TYR	TYR	3	C	C	143	143
28	7	38	TYR	TYR	TYR	TYR	3	D	D	143	143
29	8	38	ASP	ASP	ASP	ASP	3	A	A	157	157
30	8	38	ASP	ASP	ASP	ASP	3	B	B	157	157
31	8	38	ASP	ASP	ASP	ASP	3	C	C	157	157
32	8	38	ASP	ASP	ASP	ASP	3	D	D	157	157
1	1	39	ASP	ASP	ASP	ASP	6	A	A	288	288
2	1	39	ASP	ASP	ASP	ASP	6	B	B	288	288
3	1	39	ASP	ASP	ASP	ASP	6	D	D	288	288
1	1	40	ASP	ASP	ASP	ASP	6	C	C	286	286
2	1	40	ASP	ASP	ASP	ASP	6	D	D	286	286
1	1	41	ASP	ASP	ASP	ASP	6	A	A	286	286
2	1	41	ASP	ASP	ASP	ASP	6	B	B	286	286
1	1	42	LEU	LEU	LEU	LEU	4	A	A	193	193
2	1	42	LEU	LEU	LEU	LEU	4	B	B	193	193
3	1	42	LEU	LEU	LEU	LEU	4	C	C	193	193
4	1	42	LEU	LEU	LEU	LEU	4	D	D	193	193
5	2	42	THR	THR	THR	THR	5	A	A	194	194
6	2	42	THR	THR	THR	THR	5	B	B	194	194
7	2	42	THR	THR	THR	THR	5	C	C	194	194
8	2	42	THR	THR	THR	THR	5	D	D	194	194
9	3	42	ASP	ASP	GLN	GLN	4	A	A	244 - 246	244 - 246
10	3	42	ASP	ASP	GLN	GLN	4	B	B	244 - 246	244 - 246
11	3	42	ASP	ASP	GLN	GLN	4	C	C	244 - 246	244 - 246
12	3	42	ASP	ASP	GLN	GLN	4	D	D	244 - 246	244 - 246
13	4	42	GLU	GLU	GLU	GLU	3	A	A	334	334
14	4	42	GLU	GLU	GLU	GLU	3	B	B	334	334
15	4	42	GLU	GLU	GLU	GLU	3	C	C	334	334
16	4	42	GLU	GLU	GLU	GLU	3	D	D	334	334
17	5	42	ALA	ALA	ASN	ASN	2	A	A	114 - 115	114 - 115
18	5	42	ALA	ALA	ASN	ASN	2	B	B	114 - 115	114 - 115
19	5	42	ALA	ALA	ASN	ASN	2	C	C	114 - 115	114 - 115
20	5	42	ALA	ALA	ASN	ASN	2	D	D	114 - 115	114 - 115
21	6	42	LYS	LYS	LEU	LEU	2	A	A	238 - 242	238 - 242
22	6	42	LYS	LYS	LEU	LEU	2	B	B	238 - 242	238 - 242
23	6	42	LYS	LYS	LEU	LEU	2	C	C	238 - 242	238 - 242
24	6	42	LYS	LYS	LEU	LEU	2	D	D	238 - 242	238 - 242
25	7	42	ASN	ASN	LEU	LEU	2	A	A	92 - 94	92 - 94
26	7	42	ASN	ASN	LEU	LEU	2	B	B	92 - 94	92 - 94
27	7	42	ASN	ASN	LEU	LEU	2	C	C	92 - 94	92 - 94
28	7	42	ASN	ASN	LEU	LEU	2	D	D	92 - 94	92 - 94
29	8	42	TYR	TYR	TYR	TYR	5	A	A	133	133
30	8	42	TYR	TYR	TYR	TYR	5	B	B	133	133
31	8	42	TYR	TYR	TYR	TYR	5	C	C	133	133
32	8	42	TYR	TYR	TYR	TYR	5	D	D	133	133
1	1	43	GLN	GLN	GLN	GLN	2	C	C	59	59
2	1	43	GLN	GLN	GLN	GLN	2	D	D	59	59
1	1	44	LYS	LYS	LYS	LYS	2	A	A	113	113
2	1	44	LYS	LYS	LYS	LYS	2	B	B	113	113
3	1	44	LYS	LYS	LYS	LYS	2	C	C	113	113
4	2	44	PHE	PHE	PHE	PHE	3	A	A	255	255
5	2	44	PHE	PHE	PHE	PHE	3	B	B	255	255
6	2	44	PHE	PHE	PHE	PHE	3	C	C	255	255
7	3	44	MET	MET	MET	MET	3	A	A	283	283
8	3	44	MET	MET	MET	MET	3	B	B	283	283
9	3	44	MET	MET	MET	MET	3	C	C	283	283
1	1	45	GLU	GLU	GLU	GLU	2	A	A	237	237
2	1	45	GLU	GLU	GLU	GLU	2	B	B	237	237
3	1	45	GLU	GLU	GLU	GLU	2	D	D	237	237
1	1	46	SER	SER	SER	SER	4	B	B	199	199
2	1	46	SER	SER	SER	SER	4	C	C	199	199
3	1	46	SER	SER	SER	SER	4	D	D	199	199
1	1	47	ALA	ALA	SER	SER	6	A	A	230 - 232	230 - 232
2	1	47	ALA	ALA	SER	SER	6	D	D	230 - 232	230 - 232
1	1	48	ALA	ALA	SER	SER	6	B	B	230 - 232	230 - 232
2	1	48	ALA	ALA	SER	SER	6	C	C	230 - 232	230 - 232
1	1	49	THR	THR	MET	MET	6	A	A	351 - 355	351 - 355
2	1	49	THR	THR	MET	MET	6	D	D	351 - 355	351 - 355
1	1	50	THR	THR	MET	MET	6	B	B	351 - 355	351 - 355
2	1	50	THR	THR	MET	MET	6	C	C	351 - 355	351 - 355
1	1	51	VAL	VAL	PRO	PRO	4	B	B	35 - 38	35 - 38
2	1	51	VAL	VAL	PRO	PRO	4	C	C	35 - 38	35 - 38
3	1	51	VAL	VAL	PRO	PRO	4	D	D	35 - 38	35 - 38
1	1	52	PRO	PRO	PRO	PRO	4	B	B	243	243
2	1	52	PRO	PRO	PRO	PRO	4	C	C	243	243
3	1	52	PRO	PRO	PRO	PRO	4	D	D	243	243
1	1	53	TYR	TYR	TYR	TYR	2	A	A	91	91
2	1	53	TYR	TYR	TYR	TYR	2	D	D	91	91
1	1	54	TYR	TYR	TYR	TYR	2	B	B	91	91
2	1	54	TYR	TYR	TYR	TYR	2	C	C	91	91
1	1	55	GLY	GLY	PRO	PRO	6	A	A	366 - 367	366 - 367
2	1	55	GLY	GLY	PRO	PRO	6	C	C	366 - 367	366 - 367
3	1	55	GLY	GLY	PRO	PRO	6	D	D	366 - 367	366 - 367
1	1	56	ASP	ASP	ASP	ASP	6	A	A	363	363
2	1	56	ASP	ASP	ASP	ASP	6	C	C	363	363
3	1	56	ASP	ASP	ASP	ASP	6	D	D	363	363
1	1	57	GLU	GLU	GLU	GLU	6	C	C	99	99
2	1	57	GLU	GLU	GLU	GLU	6	D	D	99	99
1	1	58	PHE	PHE	THR	THR	3	B	B	200 - 201	200 - 201
2	1	58	PHE	PHE	THR	THR	3	C	C	200 - 201	200 - 201
3	1	58	PHE	PHE	THR	THR	3	D	D	200 - 201	200 - 201
1	1	59	ALA	ALA	ALA	ALA	4	B	B	204	204
2	1	59	ALA	ALA	ALA	ALA	4	C	C	204	204
1	1	60	ALA	ALA	ALA	ALA	6	A	A	204	204
2	1	60	ALA	ALA	ALA	ALA	6	D	D	204	204
1	1	61	THR	THR	THR	THR	5	B	B	202	202
2	1	61	THR	THR	THR	THR	5	C	C	202	202
3	1	61	THR	THR	THR	THR	5	D	D	202	202
1	1	62	GLN	GLN	GLN	GLN	2	A	A	121	121
2	1	62	GLN	GLN	GLN	GLN	2	C	C	121	121
3	1	62	GLN	GLN	GLN	GLN	2	D	D	121	121
1	1	63	THR	THR	THR	THR	3	A	A	277	277
2	1	63	THR	THR	THR	THR	3	B	B	277	277
3	1	63	THR	THR	THR	THR	3	C	C	277	277
4	1	63	THR	THR	THR	THR	3	D	D	277	277
1	1	64	VAL	VAL	VAL	VAL	2	A	A	247	247
2	1	64	VAL	VAL	VAL	VAL	2	B	B	247	247
3	1	64	VAL	VAL	VAL	VAL	2	D	D	247	247
1	1	65	VAL	VAL	VAL	VAL	6	A	A	287	287
2	1	65	VAL	VAL	VAL	VAL	6	C	C	287	287
3	1	65	VAL	VAL	VAL	VAL	6	D	D	287	287
1	1	66	TYR	TYR	TYR	TYR	2	A	A	218	218
2	1	66	TYR	TYR	TYR	TYR	2	D	D	218	218
1	1	67	TYR	TYR	TYR	TYR	2	B	B	218	218
2	1	67	TYR	TYR	TYR	TYR	2	C	C	218	218
1	1	68	PHE	PHE	PHE	PHE	2	A	A	262	262
2	1	68	PHE	PHE	PHE	PHE	2	B	B	262	262
3	1	68	PHE	PHE	PHE	PHE	2	D	D	262	262
1	1	69	PHE	PHE	PHE	PHE	2	A	A	31	31
2	1	69	PHE	PHE	PHE	PHE	2	C	C	31	31
3	1	69	PHE	PHE	PHE	PHE	2	D	D	31	31
1	1	70	ILE	ILE	ILE	ILE	2	A	A	345	345
2	1	70	ILE	ILE	ILE	ILE	2	C	C	345	345
3	1	70	ILE	ILE	ILE	ILE	2	D	D	345	345

NCS ensembles :

Details

The molecules in the crystal are arranged as dimers: The second part for each of the four chains in the asymmetric unit is built as follows: For A chain apply operator x,-y,-z For C chain apply operator x,-y,-z B and D chain: x,y,z (i.e. within the asymmetric unit)

-
Components

#1: Protein	Actin, cytoplasmic 1 / Beta-actin Mass: 41814.660 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Source: (natural) Bos taurus (domestic cattle) / Organ: Calf thymus / References: UniProt: P60712
#2: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: SO₄
#3: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Ca
#4: Chemical	ChemComp-ATP / ADENOSINE-5'-TRIPHOSPHATE Mass: 507.181 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₀H₁₆N₅O₁₃P₃ / Comment: ATP, energy-carrying molecule*YM
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 502 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	Y

-
Experimental details

-
Experiment

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

-
Sample preparation

Crystal	Density Matthews: 2.65 Å³/Da / Density % sol: 53.58 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 1.6 M (NH4)2SO4, 0.1 M HEPES, 0.1 M NaCl, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

-
Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1 Å
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Feb 11, 2006 / Details: Mirrors
Radiation	Monochromator: LN2 cooled fixed-exit Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.6→33.98 Å / Num. all: 52031 / Num. obs: 52031 / % possible obs: 94.7 % / Observed criterion σ(I): -3 / Redundancy: 3.6 % / B_iso Wilson estimate: 39 Å² / R_merge(I) obs: 0.129 / R_sym value: 0.129 / Net I/σ(I): 9.34
Reflection shell	Resolution: 2.6→2.68 Å / Redundancy: 2.7 % / R_merge(I) obs: 0.646 / Mean I/σ(I) obs: 1.72 / Num. unique all: 3616 / R_sym value: 0.646 / % possible all: 76.4

-
Processing

Software

Name	Version	Classification
REFMAC	5.2.0019	refinement
MAR345		data collection
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1J6Z

1j6z

Resolution: 2.606→33.98 Å / Cor.coef. F_o:F_c: 0.937 / Cor.coef. F_o:F_c free: 0.881 / SU B: 26.145 / SU ML: 0.302 / Isotropic thermal model: Anisotropic TLS groups / Cross valid method: THROUGHOUT / ESU R: 1.479 / ESU R Free: 0.375 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.28812	2548	5 %	RANDOM
R_work	0.20991	-	-	-
all	0.21383	50920	-	-
obs	0.21383	48371	100 %	-

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: 38.128 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	5.95 Å²	0 Å²	0 Å²
2-	-	-2.01 Å²	0 Å²
3-	-	-	-3.94 Å²

Refine analyze

	Free	Obs
Luzzati coordinate error	0.375 Å	1.479 Å

Refinement step

Cycle: LAST / Resolution: 2.606→33.98 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11024	0	153	502	11679

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.022	11426
X-RAY DIFFRACTION	r_angle_refined_deg	1.389	1.981	15552
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.333	5	1427
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	32.387	24.072	474
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.186	15	1835
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.196	15	63
X-RAY DIFFRACTION	r_chiral_restr	0.088	0.2	1742
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	8565
X-RAY DIFFRACTION	r_nbd_refined	0.207	0.2	5160
X-RAY DIFFRACTION	r_nbtor_refined	0.307	0.2	7807
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.17	0.2	478
X-RAY DIFFRACTION	r_metal_ion_refined	0.133	0.2	4
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.218	0.2	97
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.191	0.2	15
X-RAY DIFFRACTION	r_mcbond_it	0.328	1.5	7297
X-RAY DIFFRACTION	r_mcangle_it	0.553	2	11521
X-RAY DIFFRACTION	r_scbond_it	1.07	3	4691
X-RAY DIFFRACTION	r_scangle_it	1.701	4.5	4028

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-ID	Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	1	A	666	tight positional	0.04	0.05
1	2	B	666	tight positional	0.04	0.05
1	3	C	666	tight positional	0.04	0.05
1	4	D	666	tight positional	0.04	0.05
2	1	B	4	tight positional	0.01	0.05
2	2	C	4	tight positional	0.01	0.05
2	3	D	4	tight positional	0.01	0.05
3	1	A	4	tight positional	0.03	0.05
7	1	A	4	tight positional	0.02	0.05
10	1	A	4	tight positional	0.02	0.05
11	1	B	4	tight positional	0.01	0.05
16	1	A	4	tight positional	0.02	0.05
17	1	B	11	tight positional	0.03	0.05
20	1	A	4	tight positional	0	0.05
21	1	A	4	tight positional	0.02	0.05
21	2	B	4	tight positional	0.01	0.05
21	3	C	4	tight positional	0.01	0.05
21	4	D	4	tight positional	0.03	0.05
23	1	A	36	tight positional	0.03	0.05
23	2	B	36	tight positional	0.04	0.05
23	3	C	36	tight positional	0.04	0.05
23	4	D	36	tight positional	0.03	0.05
25	1	A	36	tight positional	0.03	0.05
25	2	B	36	tight positional	0.03	0.05
25	3	C	36	tight positional	0.02	0.05
25	4	D	36	tight positional	0.03	0.05
27	1	A	4	tight positional	0.01	0.05
27	2	B	4	tight positional	0.01	0.05
27	3	C	4	tight positional	0.01	0.05
27	4	D	4	tight positional	0.03	0.05
28	1	A	32	tight positional	0.04	0.05
28	2	B	32	tight positional	0.03	0.05
28	3	C	32	tight positional	0.04	0.05
28	4	D	32	tight positional	0.03	0.05
30	1	A	40	tight positional	0.04	0.05
30	2	B	40	tight positional	0.03	0.05
30	3	C	40	tight positional	0.04	0.05
30	4	D	40	tight positional	0.04	0.05
31	1	B	4	tight positional	0.02	0.05
31	2	C	4	tight positional	0.01	0.05
31	3	D	4	tight positional	0.02	0.05
32	1	A	4	tight positional	0.01	0.05
33	1	A	4	tight positional	0.03	0.05
33	2	B	4	tight positional	0.03	0.05
33	3	D	4	tight positional	0.01	0.05
35	1	A	56	tight positional	0.04	0.05
35	2	B	56	tight positional	0.03	0.05
35	3	C	56	tight positional	0.03	0.05
35	4	D	56	tight positional	0.04	0.05
36	1	A	32	tight positional	0.04	0.05
36	2	B	32	tight positional	0.04	0.05
36	3	C	32	tight positional	0.04	0.05
36	4	D	32	tight positional	0.04	0.05
37	1	A	4	tight positional	0.01	0.05
37	2	B	4	tight positional	0.01	0.05
37	3	C	4	tight positional	0.01	0.05
38	1	A	56	tight positional	0.04	0.05
38	2	B	56	tight positional	0.03	0.05
38	3	C	56	tight positional	0.03	0.05
38	4	D	56	tight positional	0.04	0.05
42	1	A	44	tight positional	0.04	0.05
42	2	B	44	tight positional	0.04	0.05
42	3	C	44	tight positional	0.04	0.05
42	4	D	44	tight positional	0.04	0.05
43	1	C	4	tight positional	0.03	0.05
44	1	A	12	tight positional	0.05	0.05
44	2	B	12	tight positional	0.05	0.05
44	3	C	12	tight positional	0.07	0.05
45	1	A	4	tight positional	0.03	0.05
45	2	B	4	tight positional	0.03	0.05
45	3	D	4	tight positional	0.03	0.05
53	1	A	4	tight positional	0.03	0.05
54	1	B	4	tight positional	0.03	0.05
58	1	B	8	tight positional	0.03	0.05
58	2	C	8	tight positional	0.03	0.05
58	3	D	8	tight positional	0.04	0.05
62	1	A	4	tight positional	0.02	0.05
62	2	C	4	tight positional	0.02	0.05
62	3	D	4	tight positional	0.02	0.05
63	1	A	4	tight positional	0.05	0.05
63	2	B	4	tight positional	0.02	0.05
63	3	C	4	tight positional	0.02	0.05
63	4	D	4	tight positional	0.02	0.05
64	1	A	4	tight positional	0.01	0.05
64	2	B	4	tight positional	0.02	0.05
64	3	D	4	tight positional	0.02	0.05
66	1	A	4	tight positional	0.02	0.05
67	1	B	4	tight positional	0.02	0.05
68	1	A	4	tight positional	0.02	0.05
68	2	B	4	tight positional	0.02	0.05
68	3	D	4	tight positional	0.02	0.05
69	1	A	4	tight positional	0.02	0.05
69	2	C	4	tight positional	0.02	0.05
69	3	D	4	tight positional	0.01	0.05
70	1	A	4	tight positional	0.02	0.05
70	2	C	4	tight positional	0.01	0.05
70	3	D	4	tight positional	0.01	0.05
1	1	A	407	medium positional	0.11	0.1
1	2	B	407	medium positional	0.1	0.1
1	3	C	407	medium positional	0.1	0.1
1	4	D	407	medium positional	0.1	0.1
3	1	A	3	medium positional	0.05	0.1
4	1	A	5	medium positional	0.29	0.1
5	1	B	5	medium positional	0.01	0.1
7	1	A	6	medium positional	0.03	0.1
11	1	B	5	medium positional	0.03	0.1
12	1	A	4	medium positional	0.04	0.1
13	1	C	4	medium positional	0.02	0.1
14	1	B	11	medium positional	0.08	0.1
14	2	C	11	medium positional	0.1	0.1
14	3	D	11	medium positional	0.07	0.1
16	1	A	7	medium positional	0.09	0.1
18	1	B	8	medium positional	0.07	0.1
18	2	C	8	medium positional	0.03	0.1
18	3	D	8	medium positional	0.09	0.1
19	1	B	7	medium positional	0.04	0.1
22	1	A	16	medium positional	0.06	0.1
22	2	B	16	medium positional	0.04	0.1
22	3	C	16	medium positional	0.04	0.1
22	4	D	16	medium positional	0.06	0.1
23	1	A	55	medium positional	0.07	0.1
23	2	B	55	medium positional	0.07	0.1
23	3	C	55	medium positional	0.06	0.1
23	4	D	55	medium positional	0.08	0.1
24	1	A	4	medium positional	0.01	0.1
24	2	B	4	medium positional	0.02	0.1
24	3	C	4	medium positional	0.01	0.1
24	4	D	4	medium positional	0.01	0.1
25	1	A	35	medium positional	0.07	0.1
25	2	B	35	medium positional	0.09	0.1
25	3	C	35	medium positional	0.1	0.1
25	4	D	35	medium positional	0.09	0.1
28	1	A	33	medium positional	0.1	0.1
28	2	B	33	medium positional	0.09	0.1
28	3	C	33	medium positional	0.1	0.1
28	4	D	33	medium positional	0.1	0.1
29	1	A	8	medium positional	0.05	0.1
29	2	C	8	medium positional	0.06	0.1
29	3	D	8	medium positional	0.04	0.1
30	1	A	70	medium positional	0.09	0.1
30	2	B	70	medium positional	0.1	0.1
30	3	C	70	medium positional	0.1	0.1
30	4	D	70	medium positional	0.1	0.1
33	1	A	5	medium positional	0.04	0.1
33	2	B	5	medium positional	0.04	0.1
33	3	D	5	medium positional	0.03	0.1
34	1	A	4	medium positional	0.02	0.1
34	2	B	4	medium positional	0.02	0.1
34	3	C	4	medium positional	0.02	0.1
35	1	A	79	medium positional	0.08	0.1
35	2	B	79	medium positional	0.07	0.1
35	3	C	79	medium positional	0.08	0.1
35	4	D	79	medium positional	0.09	0.1
36	1	A	24	medium positional	0.09	0.1
36	2	B	24	medium positional	0.09	0.1
36	3	C	24	medium positional	0.1	0.1
36	4	D	24	medium positional	0.09	0.1
38	1	A	46	medium positional	0.09	0.1
38	2	B	46	medium positional	0.08	0.1
38	3	C	46	medium positional	0.09	0.1
38	4	D	46	medium positional	0.08	0.1
42	1	A	77	medium positional	0.1	0.1
42	2	B	77	medium positional	0.1	0.1
42	3	C	77	medium positional	0.09	0.1
42	4	D	77	medium positional	0.08	0.1
43	1	C	5	medium positional	0.08	0.1
44	1	A	1	medium positional	0.04	0.1
44	2	B	1	medium positional	0.09	0.1
44	3	C	1	medium positional	0.08	0.1
45	1	A	5	medium positional	0.06	0.1
45	2	B	5	medium positional	0.1	0.1
45	3	D	5	medium positional	0.06	0.1
46	1	B	6	medium positional	0.04	0.1
46	2	C	6	medium positional	0.05	0.1
46	3	D	6	medium positional	0.02	0.1
51	1	B	29	medium positional	0.06	0.1
51	2	C	29	medium positional	0.05	0.1
51	3	D	29	medium positional	0.07	0.1
52	1	B	7	medium positional	0.02	0.1
52	2	C	7	medium positional	0.03	0.1
52	3	D	7	medium positional	0.04	0.1
53	1	A	8	medium positional	0.03	0.1
54	1	B	8	medium positional	0.05	0.1
59	1	B	5	medium positional	0.02	0.1
61	1	B	4	medium positional	0.03	0.1
61	2	C	4	medium positional	0.01	0.1
61	3	D	4	medium positional	0.02	0.1
62	1	A	5	medium positional	0.06	0.1
62	2	C	5	medium positional	0.04	0.1
62	3	D	5	medium positional	0.07	0.1
64	1	A	1	medium positional	0.03	0.1
64	2	B	1	medium positional	0.01	0.1
64	3	D	1	medium positional	0.04	0.1
66	1	A	8	medium positional	0.02	0.1
67	1	B	8	medium positional	0.08	0.1
68	1	A	7	medium positional	0.04	0.1
68	2	B	7	medium positional	0.04	0.1
68	3	D	7	medium positional	0.02	0.1
69	1	A	7	medium positional	0.01	0.1
69	2	C	7	medium positional	0.03	0.1
69	3	D	7	medium positional	0.03	0.1
70	1	A	4	medium positional	0.07	0.1
70	2	C	4	medium positional	0.07	0.1
70	3	D	4	medium positional	0.03	0.1
1	1	A	101	loose positional	0.59	1.5
1	2	B	101	loose positional	0.4	1.5
1	3	C	101	loose positional	0.57	1.5
1	4	D	101	loose positional	0.3	1.5
2	1	B	7	loose positional	0.36	1.5
2	2	C	7	loose positional	0.36	1.5
2	3	D	7	loose positional	0.54	1.5
6	1	A	5	loose positional	0.29	1.5
6	2	B	5	loose positional	0.21	1.5
6	3	C	5	loose positional	0.36	1.5
8	8	D	31	loose positional	0.12	1.5
8	8	A	31	loose positional	0.25	1.5
8	8	B	31	loose positional	0.14	1.5
8	8	C	31	loose positional	0.16	1.5
9	1	A	14	loose positional	0.03	1.5
10	1	A	5	loose positional	0.3	1.5
12	1	A	8	loose positional	0.16	1.5
13	1	C	8	loose positional	0.13	1.5
15	1	B	9	loose positional	0.42	1.5
15	2	C	9	loose positional	0.31	1.5
15	3	D	9	loose positional	0.53	1.5
18	1	B	7	loose positional	0.66	1.5
18	2	C	7	loose positional	0.42	1.5
18	3	D	7	loose positional	0.45	1.5
20	1	A	5	loose positional	0.09	1.5
21	1	A	4	loose positional	0.15	1.5
21	2	B	4	loose positional	0.14	1.5
21	3	C	4	loose positional	0.29	1.5
21	4	D	4	loose positional	0.12	1.5
24	1	A	4	loose positional	0.66	1.5
24	2	B	4	loose positional	0.58	1.5
24	3	C	4	loose positional	0.56	1.5
24	4	D	4	loose positional	0.98	1.5
25	1	A	4	loose positional	0.19	1.5
25	2	B	4	loose positional	0.22	1.5
25	3	C	4	loose positional	0.32	1.5
25	4	D	4	loose positional	0.22	1.5
26	1	A	44	loose positional	0.44	1.5
26	2	B	44	loose positional	0.41	1.5
26	3	C	44	loose positional	0.49	1.5
26	4	D	44	loose positional	0.39	1.5
27	1	A	4	loose positional	0.75	1.5
27	2	B	4	loose positional	0.22	1.5
27	3	C	4	loose positional	0.23	1.5
27	4	D	4	loose positional	0.58	1.5
28	1	A	9	loose positional	0.09	1.5
28	2	B	9	loose positional	0.18	1.5
28	3	C	9	loose positional	0.27	1.5
28	4	D	9	loose positional	0.35	1.5
29	1	A	7	loose positional	0.34	1.5
29	2	C	7	loose positional	0.39	1.5
29	3	D	7	loose positional	0.21	1.5
30	1	A	3	loose positional	0.26	1.5
30	2	B	3	loose positional	0.14	1.5
30	3	C	3	loose positional	0.47	1.5
30	4	D	3	loose positional	0.34	1.5
31	1	B	5	loose positional	0.81	1.5
31	2	C	5	loose positional	0.51	1.5
31	3	D	5	loose positional	0.47	1.5
32	1	A	7	loose positional	0.66	1.5
34	1	A	5	loose positional	0.67	1.5
34	2	B	5	loose positional	0.32	1.5
34	3	C	5	loose positional	0.42	1.5
35	1	A	12	loose positional	0.31	1.5
35	2	B	12	loose positional	0.34	1.5
35	3	C	12	loose positional	0.28	1.5
35	4	D	12	loose positional	0.76	1.5
36	1	A	25	loose positional	0.59	1.5
36	2	B	25	loose positional	0.41	1.5
36	3	C	25	loose positional	0.61	1.5
36	4	D	25	loose positional	0.35	1.5
37	1	A	1	loose positional	0.01	1.5
37	2	B	1	loose positional	0.03	1.5
37	3	C	1	loose positional	0.02	1.5
38	1	A	29	loose positional	0.63	1.5
38	2	B	29	loose positional	0.39	1.5
38	3	C	29	loose positional	0.59	1.5
38	4	D	29	loose positional	0.84	1.5
39	1	A	8	loose positional	0.31	1.5
39	2	B	8	loose positional	0.11	1.5
39	3	D	8	loose positional	0.31	1.5
40	1	C	8	loose positional	0.47	1.5
41	1	A	8	loose positional	0.33	1.5
42	1	A	16	loose positional	0.86	1.5
42	2	B	16	loose positional	0.76	1.5
42	3	C	16	loose positional	0.53	1.5
42	4	D	16	loose positional	0.56	1.5
44	1	A	11	loose positional	0.6	1.5
44	2	B	11	loose positional	0.97	1.5
44	3	C	11	loose positional	0.58	1.5
47	1	A	16	loose positional	0.23	1.5
48	1	B	15	loose positional	0.11	1.5
49	1	A	41	loose positional	0.31	1.5
50	1	B	43	loose positional	0.3	1.5
55	1	A	11	loose positional	0.14	1.5
55	2	C	11	loose positional	0.19	1.5
55	3	D	11	loose positional	0.11	1.5
56	1	A	8	loose positional	0.02	1.5
56	2	C	8	loose positional	0.09	1.5
56	3	D	8	loose positional	0.09	1.5
57	1	C	9	loose positional	0.1	1.5
58	1	B	10	loose positional	1.25	1.5
58	2	C	10	loose positional	0.64	1.5
58	3	D	10	loose positional	0.8	1.5
60	1	A	5	loose positional	0.01	1.5
61	1	B	3	loose positional	1.01	1.5
61	2	C	3	loose positional	0.42	1.5
61	3	D	3	loose positional	0.62	1.5
63	1	A	3	loose positional	1.1	1.5
63	2	B	3	loose positional	1.06	1.5
63	3	C	3	loose positional	1.02	1.5
63	4	D	3	loose positional	1.02	1.5
65	1	A	7	loose positional	0.04	1.5
65	2	C	7	loose positional	0.06	1.5
65	3	D	7	loose positional	0.08	1.5
1	1	A	666	tight thermal	0.07	0.5
1	2	B	666	tight thermal	0.07	0.5
1	3	C	666	tight thermal	0.07	0.5
1	4	D	666	tight thermal	0.07	0.5
2	1	B	4	tight thermal	0.05	0.5
2	2	C	4	tight thermal	0.03	0.5
2	3	D	4	tight thermal	0.04	0.5
3	1	A	4	tight thermal	0.06	0.5
7	1	A	4	tight thermal	0.05	0.5
10	1	A	4	tight thermal	0.08	0.5
11	1	B	4	tight thermal	0.07	0.5
16	1	A	4	tight thermal	0.03	0.5
17	1	B	11	tight thermal	0.06	0.5
20	1	A	4	tight thermal	0.08	0.5
21	1	A	4	tight thermal	0.03	0.5
21	2	B	4	tight thermal	0.02	0.5
21	3	C	4	tight thermal	0.02	0.5
21	4	D	4	tight thermal	0.03	0.5
23	1	A	36	tight thermal	0.09	0.5
23	2	B	36	tight thermal	0.08	0.5
23	3	C	36	tight thermal	0.08	0.5
23	4	D	36	tight thermal	0.07	0.5
25	1	A	36	tight thermal	0.06	0.5
25	2	B	36	tight thermal	0.06	0.5
25	3	C	36	tight thermal	0.07	0.5
25	4	D	36	tight thermal	0.06	0.5
27	1	A	4	tight thermal	0.05	0.5
27	2	B	4	tight thermal	0.03	0.5
27	3	C	4	tight thermal	0.05	0.5
27	4	D	4	tight thermal	0.06	0.5
28	1	A	32	tight thermal	0.05	0.5
28	2	B	32	tight thermal	0.06	0.5
28	3	C	32	tight thermal	0.07	0.5
28	4	D	32	tight thermal	0.06	0.5
30	1	A	40	tight thermal	0.08	0.5
30	2	B	40	tight thermal	0.07	0.5
30	3	C	40	tight thermal	0.07	0.5
30	4	D	40	tight thermal	0.07	0.5
31	1	B	4	tight thermal	0.08	0.5
31	2	C	4	tight thermal	0.02	0.5
31	3	D	4	tight thermal	0.09	0.5
32	1	A	4	tight thermal	0.04	0.5
33	1	A	4	tight thermal	0.06	0.5
33	2	B	4	tight thermal	0.04	0.5
33	3	D	4	tight thermal	0.04	0.5
35	1	A	56	tight thermal	0.06	0.5
35	2	B	56	tight thermal	0.06	0.5
35	3	C	56	tight thermal	0.06	0.5
35	4	D	56	tight thermal	0.07	0.5
36	1	A	32	tight thermal	0.07	0.5
36	2	B	32	tight thermal	0.07	0.5
36	3	C	32	tight thermal	0.05	0.5
36	4	D	32	tight thermal	0.07	0.5
37	1	A	4	tight thermal	0.15	0.5
37	2	B	4	tight thermal	0.07	0.5
37	3	C	4	tight thermal	0.1	0.5
38	1	A	56	tight thermal	0.08	0.5
38	2	B	56	tight thermal	0.06	0.5
38	3	C	56	tight thermal	0.06	0.5
38	4	D	56	tight thermal	0.06	0.5
42	1	A	44	tight thermal	0.06	0.5
42	2	B	44	tight thermal	0.05	0.5
42	3	C	44	tight thermal	0.05	0.5
42	4	D	44	tight thermal	0.06	0.5
43	1	C	4	tight thermal	0.08	0.5
44	1	A	12	tight thermal	0.08	0.5
44	2	B	12	tight thermal	0.07	0.5
44	3	C	12	tight thermal	0.09	0.5
45	1	A	4	tight thermal	0.06	0.5
45	2	B	4	tight thermal	0.05	0.5
45	3	D	4	tight thermal	0.05	0.5
53	1	A	4	tight thermal	0.05	0.5
54	1	B	4	tight thermal	0.04	0.5
58	1	B	8	tight thermal	0.07	0.5
58	2	C	8	tight thermal	0.07	0.5
58	3	D	8	tight thermal	0.09	0.5
62	1	A	4	tight thermal	0.08	0.5
62	2	C	4	tight thermal	0.11	0.5
62	3	D	4	tight thermal	0.05	0.5
63	1	A	4	tight thermal	0.03	0.5
63	2	B	4	tight thermal	0.06	0.5
63	3	C	4	tight thermal	0.04	0.5
63	4	D	4	tight thermal	0.08	0.5
64	1	A	4	tight thermal	0.03	0.5
64	2	B	4	tight thermal	0.04	0.5
64	3	D	4	tight thermal	0.04	0.5
66	1	A	4	tight thermal	0.09	0.5
67	1	B	4	tight thermal	0.15	0.5
68	1	A	4	tight thermal	0.07	0.5
68	2	B	4	tight thermal	0.12	0.5
68	3	D	4	tight thermal	0.09	0.5
69	1	A	4	tight thermal	0.09	0.5
69	2	C	4	tight thermal	0.06	0.5
69	3	D	4	tight thermal	0.04	0.5
70	1	A	4	tight thermal	0.05	0.5
70	2	C	4	tight thermal	0.05	0.5
70	3	D	4	tight thermal	0.04	0.5
1	1	A	407	medium thermal	0.45	2
1	2	B	407	medium thermal	0.43	2
1	3	C	407	medium thermal	0.42	2
1	4	D	407	medium thermal	0.4	2
3	1	A	3	medium thermal	0.18	2
4	1	A	5	medium thermal	0.28	2
5	1	B	5	medium thermal	0.79	2
7	1	A	6	medium thermal	0.36	2
11	1	B	5	medium thermal	0.31	2
12	1	A	4	medium thermal	0.24	2
13	1	C	4	medium thermal	0.39	2
14	1	B	11	medium thermal	0.24	2
14	2	C	11	medium thermal	0.35	2
14	3	D	11	medium thermal	0.38	2
16	1	A	7	medium thermal	0.89	2
18	1	B	8	medium thermal	0.28	2
18	2	C	8	medium thermal	0.36	2
18	3	D	8	medium thermal	0.17	2
19	1	B	7	medium thermal	0.24	2
22	1	A	16	medium thermal	0.55	2
22	2	B	16	medium thermal	0.52	2
22	3	C	16	medium thermal	0.76	2
22	4	D	16	medium thermal	0.35	2
23	1	A	55	medium thermal	0.44	2
23	2	B	55	medium thermal	0.5	2
23	3	C	55	medium thermal	0.36	2
23	4	D	55	medium thermal	0.5	2
24	1	A	4	medium thermal	0.1	2
24	2	B	4	medium thermal	0.13	2
24	3	C	4	medium thermal	0.31	2
24	4	D	4	medium thermal	0.47	2
25	1	A	35	medium thermal	0.44	2
25	2	B	35	medium thermal	0.36	2
25	3	C	35	medium thermal	0.29	2
25	4	D	35	medium thermal	0.33	2
28	1	A	33	medium thermal	0.35	2
28	2	B	33	medium thermal	0.29	2
28	3	C	33	medium thermal	0.34	2
28	4	D	33	medium thermal	0.3	2
29	1	A	8	medium thermal	0.14	2
29	2	C	8	medium thermal	0.13	2
29	3	D	8	medium thermal	0.11	2
30	1	A	70	medium thermal	0.5	2
30	2	B	70	medium thermal	0.37	2
30	3	C	70	medium thermal	0.41	2
30	4	D	70	medium thermal	0.46	2
33	1	A	5	medium thermal	0.54	2
33	2	B	5	medium thermal	0.25	2
33	3	D	5	medium thermal	0.5	2
34	1	A	4	medium thermal	0.11	2
34	2	B	4	medium thermal	0.13	2
34	3	C	4	medium thermal	0.22	2
35	1	A	79	medium thermal	0.47	2
35	2	B	79	medium thermal	0.44	2
35	3	C	79	medium thermal	0.38	2
35	4	D	79	medium thermal	0.47	2
36	1	A	24	medium thermal	0.51	2
36	2	B	24	medium thermal	0.51	2
36	3	C	24	medium thermal	0.24	2
36	4	D	24	medium thermal	0.45	2
38	1	A	46	medium thermal	0.35	2
38	2	B	46	medium thermal	0.38	2
38	3	C	46	medium thermal	0.34	2
38	4	D	46	medium thermal	0.4	2
42	1	A	77	medium thermal	0.32	2
42	2	B	77	medium thermal	0.27	2
42	3	C	77	medium thermal	0.4	2
42	4	D	77	medium thermal	0.35	2
43	1	C	5	medium thermal	0.23	2
44	1	A	1	medium thermal	0.17	2
44	2	B	1	medium thermal	0.24	2
44	3	C	1	medium thermal	0.06	2
45	1	A	5	medium thermal	0.9	2
45	2	B	5	medium thermal	0.52	2
45	3	D	5	medium thermal	0.73	2
46	1	B	6	medium thermal	0.21	2
46	2	C	6	medium thermal	0.24	2
46	3	D	6	medium thermal	0.04	2
51	1	B	29	medium thermal	0.33	2
51	2	C	29	medium thermal	0.22	2
51	3	D	29	medium thermal	0.31	2
52	1	B	7	medium thermal	0.22	2
52	2	C	7	medium thermal	0.26	2
52	3	D	7	medium thermal	0.09	2
53	1	A	8	medium thermal	0.11	2
54	1	B	8	medium thermal	0.39	2
59	1	B	5	medium thermal	0.2	2
61	1	B	4	medium thermal	0.27	2
61	2	C	4	medium thermal	0.46	2
61	3	D	4	medium thermal	0.71	2
62	1	A	5	medium thermal	0.7	2
62	2	C	5	medium thermal	0.55	2
62	3	D	5	medium thermal	0.27	2
64	1	A	1	medium thermal	0.11	2
64	2	B	1	medium thermal	0.14	2
64	3	D	1	medium thermal	0.03	2
66	1	A	8	medium thermal	0.51	2
67	1	B	8	medium thermal	0.27	2
68	1	A	7	medium thermal	0.63	2
68	2	B	7	medium thermal	0.41	2
68	3	D	7	medium thermal	0.71	2
69	1	A	7	medium thermal	0.72	2
69	2	C	7	medium thermal	0.47	2
69	3	D	7	medium thermal	0.38	2
70	1	A	4	medium thermal	0.43	2
70	2	C	4	medium thermal	0.45	2
70	3	D	4	medium thermal	0.31	2
1	1	A	101	loose thermal	1.27	10
1	2	B	101	loose thermal	1.47	10
1	3	C	101	loose thermal	1.47	10
1	4	D	101	loose thermal	1.57	10
2	1	B	7	loose thermal	1.13	10
2	2	C	7	loose thermal	1.42	10
2	3	D	7	loose thermal	2.48	10
6	1	A	5	loose thermal	1.01	10
6	2	B	5	loose thermal	0.09	10
6	3	C	5	loose thermal	0.99	10
8	8	D	31	loose thermal	3.96	10
8	8	A	31	loose thermal	1.43	10
8	8	B	31	loose thermal	4.45	10
8	8	C	31	loose thermal	1.92	10
9	1	A	14	loose thermal	0.37	10
10	1	A	5	loose thermal	1.82	10
12	1	A	8	loose thermal	0.6	10
13	1	C	8	loose thermal	0.79	10
15	1	B	9	loose thermal	1.6	10
15	2	C	9	loose thermal	1.9	10
15	3	D	9	loose thermal	0.51	10
18	1	B	7	loose thermal	0.64	10
18	2	C	7	loose thermal	1.82	10
18	3	D	7	loose thermal	1.53	10
20	1	A	5	loose thermal	0.6	10
21	1	A	4	loose thermal	0.64	10
21	2	B	4	loose thermal	0.3	10
21	3	C	4	loose thermal	0.74	10
21	4	D	4	loose thermal	1.04	10
24	1	A	4	loose thermal	0.48	10
24	2	B	4	loose thermal	0.34	10
24	3	C	4	loose thermal	0.52	10
24	4	D	4	loose thermal	0.31	10
25	1	A	4	loose thermal	0.95	10
25	2	B	4	loose thermal	1.19	10
25	3	C	4	loose thermal	1.42	10
25	4	D	4	loose thermal	1.54	10
26	1	A	44	loose thermal	3.91	10
26	2	B	44	loose thermal	0.8	10
26	3	C	44	loose thermal	2.27	10
26	4	D	44	loose thermal	1.6	10
27	1	A	4	loose thermal	1.08	10
27	2	B	4	loose thermal	0.97	10
27	3	C	4	loose thermal	0.57	10
27	4	D	4	loose thermal	0.37	10
28	1	A	9	loose thermal	0.89	10
28	2	B	9	loose thermal	0.31	10
28	3	C	9	loose thermal	0.46	10
28	4	D	9	loose thermal	0.83	10
29	1	A	7	loose thermal	0.6	10
29	2	C	7	loose thermal	0.33	10
29	3	D	7	loose thermal	0.4	10
30	1	A	3	loose thermal	0.7	10
30	2	B	3	loose thermal	0.63	10
30	3	C	3	loose thermal	0.14	10
30	4	D	3	loose thermal	0.1	10
31	1	B	5	loose thermal	0.64	10
31	2	C	5	loose thermal	2	10
31	3	D	5	loose thermal	2.41	10
32	1	A	7	loose thermal	0.57	10
34	1	A	5	loose thermal	0.21	10
34	2	B	5	loose thermal	0.75	10
34	3	C	5	loose thermal	0.68	10
35	1	A	12	loose thermal	0.52	10
35	2	B	12	loose thermal	0.23	10
35	3	C	12	loose thermal	0.84	10
35	4	D	12	loose thermal	0.89	10
36	1	A	25	loose thermal	1.16	10
36	2	B	25	loose thermal	0.61	10
36	3	C	25	loose thermal	0.58	10
36	4	D	25	loose thermal	1.04	10
37	1	A	1	loose thermal	0.75	10
37	2	B	1	loose thermal	0.44	10
37	3	C	1	loose thermal	0.3	10
38	1	A	29	loose thermal	2.45	10
38	2	B	29	loose thermal	2.06	10
38	3	C	29	loose thermal	1.33	10
38	4	D	29	loose thermal	1.62	10
39	1	A	8	loose thermal	0.26	10
39	2	B	8	loose thermal	0.5	10
39	3	D	8	loose thermal	0.3	10
40	1	C	8	loose thermal	0.55	10
41	1	A	8	loose thermal	0.31	10
42	1	A	16	loose thermal	1.9	10
42	2	B	16	loose thermal	1.46	10
42	3	C	16	loose thermal	1.68	10
42	4	D	16	loose thermal	1.58	10
44	1	A	11	loose thermal	1.74	10
44	2	B	11	loose thermal	1.07	10
44	3	C	11	loose thermal	1.19	10
47	1	A	16	loose thermal	0.59	10
48	1	B	15	loose thermal	0.29	10
49	1	A	41	loose thermal	0.6	10
50	1	B	43	loose thermal	0.91	10
55	1	A	11	loose thermal	5.25	10
55	2	C	11	loose thermal	2.63	10
55	3	D	11	loose thermal	2.64	10
56	1	A	8	loose thermal	2.99	10
56	2	C	8	loose thermal	1.77	10
56	3	D	8	loose thermal	1.22	10
57	1	C	9	loose thermal	1.59	10
58	1	B	10	loose thermal	0.73	10
58	2	C	10	loose thermal	0.84	10
58	3	D	10	loose thermal	1.49	10
60	1	A	5	loose thermal	0.04	10
61	1	B	3	loose thermal	0.32	10
61	2	C	3	loose thermal	0.28	10
61	3	D	3	loose thermal	0.58	10
63	1	A	3	loose thermal	0.76	10
63	2	B	3	loose thermal	0.2	10
63	3	C	3	loose thermal	0.24	10
63	4	D	3	loose thermal	0.64	10
65	1	A	7	loose thermal	0.23	10
65	2	C	7	loose thermal	0.34	10
65	3	D	7	loose thermal	0.57	10

LS refinement shell

Resolution: 2.606→2.674 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.371	130	-
R_work	0.279	2592	-
obs	-	-	100 %

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	4.2034	0.2465	-1.2554	4.1487	-0.7195	4.1857	0.0507	-0.0883	0.2916	0.1755	0.0463	-0.2392	-0.1907	0.552	-0.097	-0.0865	-0.048	0.0075	-0.1418	-0.0122	-0.2387	60.286	-7.0981	-15.8259
2	16.8119	-3.2011	0.6182	8.2348	2.8239	13.8686	-0.3907	0.1712	-0.0104	-1.0282	0.3896	0.125	0.4117	0.1062	0.001	0.1179	0.1268	0.0149	-0.0932	-0.0411	-0.1989	67.9594	-23.5761	-29.0579
3	2.2764	0.9117	0.5081	4.7231	2.3765	3.1744	-0.0146	0.0342	-0.2019	0.0497	0.05	0.0474	0.4135	-0.2496	-0.0354	-0.0675	-0.1153	0.0637	-0.1513	0.0587	-0.1866	43.1134	-27.3823	-10.8087
4	4.5379	0.2395	0.6485	3.942	0.3093	3.981	-0.1292	0.0673	-0.303	-0.0437	0.1897	-0.3391	0.4507	0.5597	-0.0606	-0.0611	0.1023	-0.0206	-0.098	-0.0139	-0.161	90.3754	-49.0469	12.6903
5	15.6813	2.1275	-2.1714	9.4147	2.1615	13.4575	-0.739	0.0414	-0.3243	0.0924	0.6369	-0.3634	-0.0876	0.9254	0.1021	0.0569	-0.0627	0.0112	0.0169	-0.0452	-0.2271	96.927	-31.9055	25.6641
6	2.5152	-2.2039	-1.1739	5.7257	2.2859	3.9995	-0.0223	0.056	-0.0007	-0.1767	0.0388	0.1075	-0.244	-0.0436	-0.0165	-0.1845	0.0152	-0.0595	-0.1607	0.0671	-0.1868	72.4629	-29.3202	6.471
7	3.3361	-0.4762	-1.0736	2.6841	0.1334	3.2874	0.0107	-0.1036	0.1877	0.2162	0.0739	-0.2184	-0.0702	0.3467	-0.0846	-0.0037	-0.0677	-0.0241	-0.1254	-0.0489	-0.1381	121.4291	-7.0601	-15.8751
8	9.3553	-0.4631	-2.9371	12.59	5.1065	11.5379	-0.3002	-0.1573	0.3719	-0.3375	-0.0585	-0.4874	-0.1734	0.2138	0.3587	0.1615	0.1302	-0.0981	-0.1176	-0.0635	-0.086	127.8279	-23.6659	-29.7239
9	2.5683	1.4733	0.9923	4.0988	1.8572	4.3993	0.1442	-0.1737	-0.1611	0.3937	-0.0503	-0.0836	0.5189	-0.3126	-0.0939	0.0709	-0.0748	-0.0172	-0.1448	0.0879	-0.1402	104.0402	-27.2519	-9.6719
10	3.7299	-0.287	-0.6745	3.1589	0.0008	3.1322	0.1224	-0.0178	0.2099	0.0696	0.0923	-0.1345	-0.2803	0.3366	-0.2147	-0.0138	-0.0779	0.0582	-0.1373	-0.06	-0.1607	91.5726	-63.4169	-19.0043
11	14.4486	-4.5678	0.7983	8.7442	5.2723	15.8536	-0.2642	0.169	0.0543	0.0273	0.1347	-0.0916	-0.0822	0.3612	0.1294	0.0165	0.0673	0.083	-0.0637	-0.0304	-0.2066	99.4826	-79.6196	-32.678
12	2.3562	1.0172	0.4797	4.5634	1.5137	3.0267	0.0407	-0.006	-0.0885	0.2288	0.0614	0.0857	0.2894	-0.1355	-0.1022	-0.158	-0.0326	0.0383	-0.1548	0.0404	-0.166	74.8067	-84.1224	-13.7751

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	X-RAY DIFFRACTION	1	A	A	6 - 34	6 - 34
2	X-RAY DIFFRACTION	1	A	A	70 - 145	70 - 145
3	X-RAY DIFFRACTION	1	A	A	334 - 371	334 - 371
4	X-RAY DIFFRACTION	2	A	A	35 - 69	35 - 69
5	X-RAY DIFFRACTION	3	A	A	146 - 333	146 - 333
6	X-RAY DIFFRACTION	4	B	B	6 - 34	6 - 34
7	X-RAY DIFFRACTION	4	B	B	70 - 145	70 - 145
8	X-RAY DIFFRACTION	4	B	B	334 - 371	334 - 371
9	X-RAY DIFFRACTION	5	B	B	35 - 69	35 - 69
10	X-RAY DIFFRACTION	6	B	B	146 - 333	146 - 333
11	X-RAY DIFFRACTION	7	C	C	6 - 34	6 - 34
12	X-RAY DIFFRACTION	7	C	C	70 - 145	70 - 145
13	X-RAY DIFFRACTION	7	C	C	334 - 371	334 - 371
14	X-RAY DIFFRACTION	8	C	C	35 - 69	35 - 69
15	X-RAY DIFFRACTION	9	C	C	146 - 333	146 - 333
16	X-RAY DIFFRACTION	10	D	D	6 - 34	6 - 34
17	X-RAY DIFFRACTION	10	D	D	70 - 145	70 - 145
18	X-RAY DIFFRACTION	10	D	D	334 - 371	334 - 371
19	X-RAY DIFFRACTION	11	D	D	35 - 69	35 - 69
20	X-RAY DIFFRACTION	12	D	D	146 - 333	146 - 333

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