PDB-7c9r: STRUCTURE OF PHOTOSYNTHETIC LH1-RC SUPER-COMPLEX OF THIORHODOVIBR...

Basic information

• Entry: Database: PDB / ID: 7c9r
• Title: STRUCTURE OF PHOTOSYNTHETIC LH1-RC SUPER-COMPLEX OF THIORHODOVIBRIO STRAIN 970

Components

• (Alpha subunit ...) x 2
• (Antenna complex alpha/beta ...) x 3
• (Photosynthetic reaction ...) x 2
• L subunit of the reaction center
• LHC domain-containing protein
• Reaction center protein M chain

• Keywords: PHOTOSYNTHESIS / LH1-RC / PURPLE BACTERIA

Function / homology

Function:

plasma membrane-derived chromatophore membrane / plasma membrane light-harvesting complex / bacteriochlorophyll binding / photosynthetic electron transport in photosystem II / photosynthesis, light reaction / : / endomembrane system / electron transfer activity / iron ion binding / heme binding / metal ion binding / membrane / plasma membrane

Domain/homology:

Photosynthetic reaction centre, cytochrome c subunit / Multihaem cytochrome, PRC subunit superfamily / Photosynthetic reaction centre cytochrome C subunit / Antenna complex, alpha subunit / Antenna complex, alpha/beta subunit / Light-harvesting protein B beta chain / Antenna complex, beta domain superfamily / Antenna complex alpha/beta subunit / Light-harvesting complex / Photosynthetic Reaction Center; Chain H, domain 2 / Photosynthetic Reaction Center, subunit H, domain 2 / Photosynthetic reaction centre, H subunit / Bacterial photosynthetic reaction centre, H-chain, C-terminal / Photosynthetic reaction centre, M subunit / Photosynthetic reaction centre, H subunit, N-terminal / Photosynthetic reaction centre, H subunit, N-terminal domain superfamily / Photosynthetic reaction centre, H-chain N-terminal region / PRC-barrel domain / PRC-barrel domain / Photosynthetic reaction centre, L subunit / PRC-barrel-like superfamily / Multiheme cytochrome superfamily / : / Photosynthetic reaction centre, L/M / Photosystem II protein D1/D2 superfamily / Photosynthetic reaction centre protein / Photosynthetic reaction center proteins signature. / Prokaryotic membrane lipoprotein lipid attachment site profile. / Alpha-Beta Complex / Alpha Beta

Component:

Octadecane / BACTERIOCHLOROPHYLL A / BACTERIOPHEOPHYTIN A / CARDIOLIPIN / DIACYL GLYCEROL / : / Chem-H4X / PROTOPORPHYRIN IX CONTAINING FE / MENAQUINONE 8 / Chem-PGV / Ubiquinone-8 / Antenna complex alpha/beta subunit / Alpha subunit 1 of light-harvesting 1 complex / Reaction center protein L chain / Reaction center protein M chain / Antenna complex alpha/beta subunit / Alpha subunit 2 of light-harvesting 1 complex / Photosynthetic reaction center, subunit H, bacterial / Antenna complex alpha/beta subunit domain-containing protein / Photosynthetic reaction center cytochrome c subunit / Antenna complex alpha/beta subunit

• Biological species: Thiorhodovibrio sp. 970 (bacteria)
• Method: ELECTRON MICROSCOPY / single particle reconstruction / cryo EM / Resolution: 2.82 Å
• Authors: Tani, K. / Kanno, R. / Makino, Y. / Hall, M. / Takenouchi, M. / Imanishi, M. / Yu, L.-J. / Overmann, J. / Madigan, M.T. / Kimura, Y. / Mizoguchi, A. / Humbel, B.M. / Wang-Otomo, Z.-Y.

Funding support

Japan, 6items

Organization	Grant number	Country
Japan Agency for Medical Research and Development (AMED)	JP20am0101118	Japan
Japan Agency for Medical Research and Development (AMED)	JP20am0101116	Japan
Japan Society for the Promotion of Science (JSPS)	JP16H04174	Japan
Japan Society for the Promotion of Science (JSPS)	JP18H05153	Japan
Japan Society for the Promotion of Science (JSPS)	20H05086	Japan
Japan Society for the Promotion of Science (JSPS)	20H02856	Japan

• Citation: Journal: Nat Commun / Year: 2020; Title: Cryo-EM structure of a Ca-bound photosynthetic LH1-RC complex containing multiple αβ-polypeptides.; Authors: Kazutoshi Tani / Ryo Kanno / Yuki Makino / Malgorzata Hall / Mizuki Takenouchi / Michie Imanishi / Long-Jiang Yu / Jörg Overmann / Michael T Madigan / Yukihiro Kimura / Akira Mizoguchi / Bruno M Humbel / Zheng-Yu Wang-Otomo / ; Abstract: The light-harvesting-reaction center complex (LH1-RC) from the purple phototrophic bacterium Thiorhodovibrio strain 970 exhibits an LH1 absorption maximum at 960 nm, the most red-shifted absorption for any bacteriochlorophyll (BChl) a-containing species. Here we present a cryo-EM structure of the strain 970 LH1-RC complex at 2.82 Å resolution. The LH1 forms a closed ring structure composed of sixteen pairs of the αβ-polypeptides. Sixteen Ca ions are present in the LH1 C-terminal domain and are coordinated by residues from the αβ-polypeptides that are hydrogen-bonded to BChl a. The Ca-facilitated hydrogen-bonding network forms the structural basis of the unusual LH1 redshift. The structure also revealed the arrangement of multiple forms of α- and β-polypeptides in an individual LH1 ring. Such organization indicates a mechanism of interplay between the expression and assembly of the LH1 complex that is regulated through interactions with the RC subunits inside.

History

Deposition	Jun 7, 2020	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Oct 7, 2020	Provider: repository / Type: Initial release
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Revision 1.1	Oct 14, 2020	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2	Apr 9, 2025	Group: Data collection / Database references / Refinement description / Structure summary Category: chem_comp_atom / chem_comp_bond / database_2 / em_3d_fitting_list / em_admin / pdbx_entry_details / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _em_3d_fitting_list.accession_code / _em_3d_fitting_list.initial_refinement_model_id / _em_3d_fitting_list.source_name / _em_3d_fitting_list.type / _em_admin.last_update / _pdbx_entry_details.has_protein_modification / _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
Revision 1.1	Apr 9, 2025	Data content type: EM metadata Data content type: EM metadata / EM metadata / EM metadata / EM metadata Group: Data processing / Database references / Experimental summary / Refinement description Data content type: EM metadata / EM metadata / EM metadata / EM metadata Category: database_2 / em_3d_fitting_list / em_admin / pdbx_initial_refinement_model Data content type: EM metadata / EM metadata / EM metadata / EM metadata / EM metadata / EM metadata / EM metadata Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _em_3d_fitting_list.accession_code / _em_3d_fitting_list.initial_refinement_model_id / _em_3d_fitting_list.source_name / _em_3d_fitting_list.type / _em_admin.last_update

Assembly

Deposited unit

C: Photosynthetic reaction center cytochrome c subunit

L: L subunit of the reaction center

M: Reaction center protein M chain

H: Photosynthetic reaction center, subunit H, bacterial

A: Alpha subunit 1 of light-harvesting 1 complex

B: Antenna complex alpha/beta subunit

D: Alpha subunit 1 of light-harvesting 1 complex

E: Antenna complex alpha/beta subunit

F: Alpha subunit 1 of light-harvesting 1 complex

G: Antenna complex alpha/beta subunit

I: Alpha subunit 1 of light-harvesting 1 complex

J: Antenna complex alpha/beta subunit

K: Alpha subunit 1 of light-harvesting 1 complex

N: Antenna complex alpha/beta subunit

O: Alpha subunit 1 of light-harvesting 1 complex

P: Antenna complex alpha/beta subunit

Q: Antenna complex alpha/beta subunit

R: Antenna complex alpha/beta subunit

S: LHC domain-containing protein

T: Antenna complex alpha/beta subunit

U: LHC domain-containing protein

V: Antenna complex alpha/beta subunit

W: LHC domain-containing protein

X: Antenna complex alpha/beta subunit

Y: LHC domain-containing protein

Z: Antenna complex alpha/beta subunit

1: LHC domain-containing protein

2: Antenna complex alpha/beta subunit

3: LHC domain-containing protein

4: Antenna complex alpha/beta subunit

5: LHC domain-containing protein

6: Antenna complex alpha/beta subunit

7: LHC domain-containing protein

8: Antenna complex alpha/beta subunit

9: Alpha subunit 2 of light-harvesting 1 complex

0: Antenna complex alpha/beta subunit

hetero molecules

Summary:

• 442 kDa, 36 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	442,274	160
Polymers	363,118	36
Non-polymers	79,156	124
Water	0	0

1

Summary:

• Idetical with deposited unit
• defined by author
• Evidence: mass spectrometry

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555		1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	D
1	2	A
2	2	F
1	3	A
2	3	I
1	4	A
2	4	K
1	5	A
2	5	O
1	6	A
2	6	S
1	7	A
2	7	U
1	8	A
2	8	W
1	9	A
2	9	Y
1	10	A
2	10	1
1	11	A
2	11	3
1	12	A
2	12	5
1	13	A
2	13	7
1	14	B
2	14	E
1	15	B
2	15	G
1	16	B
2	16	J
1	17	B
2	17	N
1	18	B
2	18	P
1	19	B
2	19	R
1	20	B
2	20	T
1	21	B
2	21	V
1	22	B
2	22	X
1	23	B
2	23	Z
1	24	B
2	24	2
1	25	B
2	25	4
1	26	B
2	26	6
1	27	B
2	27	8
1	28	B
2	28	0
1	29	D
2	29	F
1	30	D
2	30	I
1	31	D
2	31	K
1	32	D
2	32	O
1	33	D
2	33	S
1	34	D
2	34	U
1	35	D
2	35	W
1	36	D
2	36	Y
1	37	D
2	37	1
1	38	D
2	38	3
1	39	D
2	39	5
1	40	D
2	40	7
1	41	E
2	41	G
1	42	E
2	42	J
1	43	E
2	43	N
1	44	E
2	44	P
1	45	E
2	45	R
1	46	E
2	46	T
1	47	E
2	47	V
1	48	E
2	48	X
1	49	E
2	49	Z
1	50	E
2	50	2
1	51	E
2	51	4
1	52	E
2	52	6
1	53	E
2	53	8
1	54	E
2	54	0
1	55	F
2	55	I
1	56	F
2	56	K
1	57	F
2	57	O
1	58	F
2	58	S
1	59	F
2	59	U
1	60	F
2	60	W
1	61	F
2	61	Y
1	62	F
2	62	1
1	63	F
2	63	3
1	64	F
2	64	5
1	65	F
2	65	7
1	66	G
2	66	J
1	67	G
2	67	N
1	68	G
2	68	P
1	69	G
2	69	R
1	70	G
2	70	T
1	71	G
2	71	V
1	72	G
2	72	X
1	73	G
2	73	Z
1	74	G
2	74	2
1	75	G
2	75	4
1	76	G
2	76	6
1	77	G
2	77	8
1	78	G
2	78	0
1	79	I
2	79	K
1	80	I
2	80	O
1	81	I
2	81	S
1	82	I
2	82	U
1	83	I
2	83	W
1	84	I
2	84	Y
1	85	I
2	85	1
1	86	I
2	86	3
1	87	I
2	87	5
1	88	I
2	88	7
1	89	J
2	89	N
1	90	J
2	90	P
1	91	J
2	91	R
1	92	J
2	92	T
1	93	J
2	93	V
1	94	J
2	94	X
1	95	J
2	95	Z
1	96	J
2	96	2
1	97	J
2	97	4
1	98	J
2	98	6
1	99	J
2	99	8
1	100	J
2	100	0
1	101	K
2	101	O
1	102	K
2	102	S
1	103	K
2	103	U
1	104	K
2	104	W
1	105	K
2	105	Y
1	106	K
2	106	1
1	107	K
2	107	3
1	108	K
2	108	5
1	109	K
2	109	7
1	110	N
2	110	P
1	111	N
2	111	R
1	112	N
2	112	T
1	113	N
2	113	V
1	114	N
2	114	X
1	115	N
2	115	Z
1	116	N
2	116	2
1	117	N
2	117	4
1	118	N
2	118	6
1	119	N
2	119	8
1	120	N
2	120	0
1	121	O
2	121	S
1	122	O
2	122	U
1	123	O
2	123	W
1	124	O
2	124	Y
1	125	O
2	125	1
1	126	O
2	126	3
1	127	O
2	127	5
1	128	O
2	128	7
1	129	P
2	129	R
1	130	P
2	130	T
1	131	P
2	131	V
1	132	P
2	132	X
1	133	P
2	133	Z
1	134	P
2	134	2
1	135	P
2	135	4
1	136	P
2	136	6
1	137	P
2	137	8
1	138	P
2	138	0
1	139	R
2	139	T
1	140	R
2	140	V
1	141	R
2	141	X
1	142	R
2	142	Z
1	143	R
2	143	2
1	144	R
2	144	4
1	145	R
2	145	6
1	146	R
2	146	8
1	147	R
2	147	0
1	148	S
2	148	U
1	149	S
2	149	W
1	150	S
2	150	Y
1	151	S
2	151	1
1	152	S
2	152	3
1	153	S
2	153	5
1	154	S
2	154	7
1	155	T
2	155	V
1	156	T
2	156	X
1	157	T
2	157	Z
1	158	T
2	158	2
1	159	T
2	159	4
1	160	T
2	160	6
1	161	T
2	161	8
1	162	T
2	162	0
1	163	U
2	163	W
1	164	U
2	164	Y
1	165	U
2	165	1
1	166	U
2	166	3
1	167	U
2	167	5
1	168	U
2	168	7
1	169	V
2	169	X
1	170	V
2	170	Z
1	171	V
2	171	2
1	172	V
2	172	4
1	173	V
2	173	6
1	174	V
2	174	8
1	175	V
2	175	0
1	176	W
2	176	Y
1	177	W
2	177	1
1	178	W
2	178	3
1	179	W
2	179	5
1	180	W
2	180	7
1	181	X
2	181	Z
1	182	X
2	182	2
1	183	X
2	183	4
1	184	X
2	184	6
1	185	X
2	185	8
1	186	X
2	186	0
1	187	Y
2	187	1
1	188	Y
2	188	3
1	189	Y
2	189	5
1	190	Y
2	190	7
1	191	Z
2	191	2
1	192	Z
2	192	4
1	193	Z
2	193	6
1	194	Z
2	194	8
1	195	Z
2	195	0
1	196	1
2	196	3
1	197	1
2	197	5
1	198	1
2	198	7
1	199	2
2	199	4
1	200	2
2	200	6
1	201	2
2	201	8
1	202	2
2	202	0
1	203	3
2	203	5
1	204	3
2	204	7
1	205	4
2	205	6
1	206	4
2	206	8
1	207	4
2	207	0
1	208	5
2	208	7
1	209	6
2	209	8
1	210	6
2	210	0
1	211	8
2	211	0

NCS domain segments:

Component-ID: _ / Refine code: _

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	ALA	ALA	ALA	ALA	A	E	3 - 71	3 - 71
2	1	ALA	ALA	ALA	ALA	D	G	3 - 71	3 - 71
1	2	ALA	ALA	ALA	ALA	A	E	3 - 71	3 - 71
2	2	ALA	ALA	ALA	ALA	F	I	3 - 71	3 - 71
1	3	ALA	ALA	ALA	ALA	A	E	3 - 71	3 - 71
2	3	ALA	ALA	ALA	ALA	I	K	3 - 71	3 - 71
1	4	ALA	ALA	ALA	ALA	A	E	3 - 71	3 - 71
2	4	ALA	ALA	ALA	ALA	K	M	3 - 71	3 - 71
1	5	ALA	ALA	ALA	ALA	A	E	3 - 71	3 - 71
2	5	ALA	ALA	ALA	ALA	O	O	3 - 71	3 - 71
1	6	ALA	ALA	ALA	ALA	A	E	3 - 71	3 - 71
2	6	ALA	ALA	ALA	ALA	S	S	3 - 71	3 - 71
1	7	ALA	ALA	ALA	ALA	A	E	3 - 71	3 - 71
2	7	ALA	ALA	ALA	ALA	U	U	3 - 71	3 - 71
1	8	ALA	ALA	ALA	ALA	A	E	3 - 71	3 - 71
2	8	ALA	ALA	ALA	ALA	W	W	3 - 71	3 - 71
1	9	ALA	ALA	ALA	ALA	A	E	3 - 71	3 - 71
2	9	ALA	ALA	ALA	ALA	Y	Y	3 - 71	3 - 71
1	10	ALA	ALA	ALA	ALA	A	E	3 - 71	3 - 71
2	10	ALA	ALA	ALA	ALA	1	AA	3 - 71	3 - 71
1	11	ALA	ALA	ALA	ALA	A	E	3 - 71	3 - 71
2	11	ALA	ALA	ALA	ALA	3	CA	3 - 71	3 - 71
1	12	ALA	ALA	ALA	ALA	A	E	3 - 71	3 - 71
2	12	ALA	ALA	ALA	ALA	5	EA	3 - 71	3 - 71
1	13	ALA	ALA	ALA	ALA	A	E	3 - 71	3 - 71
2	13	ALA	ALA	ALA	ALA	7	GA	3 - 71	3 - 71
1	14	THR	THR	TRP	TRP	B	F	7 - 45	7 - 45
2	14	THR	THR	TRP	TRP	E	H	7 - 45	7 - 45
1	15	THR	THR	TRP	TRP	B	F	7 - 45	7 - 45
2	15	THR	THR	TRP	TRP	G	J	7 - 45	7 - 45
1	16	THR	THR	TRP	TRP	B	F	7 - 45	7 - 45
2	16	THR	THR	TRP	TRP	J	L	7 - 45	7 - 45
1	17	THR	THR	TRP	TRP	B	F	7 - 45	7 - 45
2	17	THR	THR	TRP	TRP	N	N	7 - 45	7 - 45
1	18	PRO	PRO	TRP	TRP	B	F	5 - 45	5 - 45
2	18	PRO	PRO	TRP	TRP	P	P	5 - 45	5 - 45
1	19	LYS	LYS	TRP	TRP	B	F	4 - 45	4 - 45
2	19	LYS	LYS	TRP	TRP	R	R	4 - 45	4 - 45
1	20	LYS	LYS	LEU	LEU	B	F	4 - 46	4 - 46
2	20	LYS	LYS	LEU	LEU	T	T	4 - 46	4 - 46
1	21	LYS	LYS	LEU	LEU	B	F	4 - 46	4 - 46
2	21	LYS	LYS	LEU	LEU	V	V	4 - 46	4 - 46
1	22	THR	THR	TRP	TRP	B	F	7 - 45	7 - 45
2	22	THR	THR	TRP	TRP	X	X	7 - 45	7 - 45
1	23	THR	THR	TRP	TRP	B	F	7 - 45	7 - 45
2	23	THR	THR	TRP	TRP	Z	Z	7 - 45	7 - 45
1	24	THR	THR	TRP	TRP	B	F	7 - 45	7 - 45
2	24	THR	THR	TRP	TRP	2	BA	7 - 45	7 - 45
1	25	LYS	LYS	TRP	TRP	B	F	4 - 45	4 - 45
2	25	LYS	LYS	TRP	TRP	4	DA	4 - 45	4 - 45
1	26	LYS	LYS	LEU	LEU	B	F	4 - 46	4 - 46
2	26	LYS	LYS	LEU	LEU	6	FA	4 - 46	4 - 46
1	27	THR	THR	TRP	TRP	B	F	7 - 45	7 - 45
2	27	THR	THR	TRP	TRP	8	HA	7 - 45	7 - 45
1	28	THR	THR	TRP	TRP	B	F	7 - 45	7 - 45
2	28	THR	THR	TRP	TRP	0	JA	7 - 45	7 - 45
1	29	ASN	ASN	GLN	GLN	D	G	2 - 73	2 - 73
2	29	ASN	ASN	GLN	GLN	F	I	2 - 73	2 - 73
1	30	ASN	ASN	ALA	ALA	D	G	2 - 72	2 - 72
2	30	ASN	ASN	ALA	ALA	I	K	2 - 72	2 - 72
1	31	ASN	ASN	GLN	GLN	D	G	2 - 73	2 - 73
2	31	ASN	ASN	GLN	GLN	K	M	2 - 73	2 - 73
1	32	ASN	ASN	ALA	ALA	D	G	2 - 72	2 - 72
2	32	ASN	ASN	ALA	ALA	O	O	2 - 72	2 - 72
1	33	ASN	ASN	ALA	ALA	D	G	2 - 71	2 - 71
2	33	ASN	ASN	ALA	ALA	S	S	2 - 71	2 - 71
1	34	ALA	ALA	ALA	ALA	D	G	3 - 72	3 - 72
2	34	ALA	ALA	ALA	ALA	U	U	3 - 72	3 - 72
1	35	ALA	ALA	ALA	ALA	D	G	3 - 72	3 - 72
2	35	ALA	ALA	ALA	ALA	W	W	3 - 72	3 - 72
1	36	ALA	ALA	ALA	ALA	D	G	3 - 72	3 - 72
2	36	ALA	ALA	ALA	ALA	Y	Y	3 - 72	3 - 72
1	37	ALA	ALA	ALA	ALA	D	G	3 - 72	3 - 72
2	37	ALA	ALA	ALA	ALA	1	AA	3 - 72	3 - 72
1	38	ASN	ASN	ALA	ALA	D	G	2 - 72	2 - 72
2	38	ASN	ASN	ALA	ALA	3	CA	2 - 72	2 - 72
1	39	ASN	ASN	ALA	ALA	D	G	2 - 72	2 - 72
2	39	ASN	ASN	ALA	ALA	5	EA	2 - 72	2 - 72
1	40	ASN	ASN	ALA	ALA	D	G	2 - 72	2 - 72
2	40	ASN	ASN	ALA	ALA	7	GA	2 - 72	2 - 72
1	41	THR	THR	TRP	TRP	E	H	6 - 45	6 - 45
2	41	THR	THR	TRP	TRP	G	J	6 - 45	6 - 45
1	42	THR	THR	TRP	TRP	E	H	6 - 45	6 - 45
2	42	THR	THR	TRP	TRP	J	L	6 - 45	6 - 45
1	43	SER	SER	LEU	LEU	E	H	5 - 46	5 - 46
2	43	SER	SER	LEU	LEU	N	N	5 - 46	5 - 46
1	44	THR	THR	LEU	LEU	E	H	7 - 46	7 - 46
2	44	THR	THR	LEU	LEU	P	P	7 - 46	7 - 46
1	45	SER	SER	TRP	TRP	E	H	5 - 45	5 - 45
2	45	SER	SER	TRP	TRP	R	R	5 - 45	5 - 45
1	46	SER	SER	TRP	TRP	E	H	5 - 45	5 - 45
2	46	SER	SER	TRP	TRP	T	T	5 - 45	5 - 45
1	47	SER	SER	TRP	TRP	E	H	5 - 45	5 - 45
2	47	SER	SER	TRP	TRP	V	V	5 - 45	5 - 45
1	48	THR	THR	TRP	TRP	E	H	6 - 45	6 - 45
2	48	THR	THR	TRP	TRP	X	X	6 - 45	6 - 45
1	49	SER	SER	LEU	LEU	E	H	5 - 46	5 - 46
2	49	SER	SER	LEU	LEU	Z	Z	5 - 46	5 - 46
1	50	THR	THR	TRP	TRP	E	H	6 - 45	6 - 45
2	50	THR	THR	TRP	TRP	2	BA	6 - 45	6 - 45
1	51	THR	THR	TRP	TRP	E	H	7 - 45	7 - 45
2	51	THR	THR	TRP	TRP	4	DA	7 - 45	7 - 45
1	52	SER	SER	TRP	TRP	E	H	5 - 45	5 - 45
2	52	SER	SER	TRP	TRP	6	FA	5 - 45	5 - 45
1	53	SER	SER	LEU	LEU	E	H	5 - 46	5 - 46
2	53	SER	SER	LEU	LEU	8	HA	5 - 46	5 - 46
1	54	THR	THR	TRP	TRP	E	H	6 - 45	6 - 45
2	54	THR	THR	TRP	TRP	0	JA	6 - 45	6 - 45
1	55	ASN	ASN	ALA	ALA	F	I	2 - 72	2 - 72
2	55	ASN	ASN	ALA	ALA	I	K	2 - 72	2 - 72
1	56	ASN	ASN	GLN	GLN	F	I	2 - 73	2 - 73
2	56	ASN	ASN	GLN	GLN	K	M	2 - 73	2 - 73
1	57	ASN	ASN	ALA	ALA	F	I	2 - 72	2 - 72
2	57	ASN	ASN	ALA	ALA	O	O	2 - 72	2 - 72
1	58	ASN	ASN	ALA	ALA	F	I	2 - 71	2 - 71
2	58	ASN	ASN	ALA	ALA	S	S	2 - 71	2 - 71
1	59	ALA	ALA	ALA	ALA	F	I	3 - 72	3 - 72
2	59	ALA	ALA	ALA	ALA	U	U	3 - 72	3 - 72
1	60	ALA	ALA	ALA	ALA	F	I	3 - 72	3 - 72
2	60	ALA	ALA	ALA	ALA	W	W	3 - 72	3 - 72
1	61	ALA	ALA	ALA	ALA	F	I	3 - 72	3 - 72
2	61	ALA	ALA	ALA	ALA	Y	Y	3 - 72	3 - 72
1	62	ALA	ALA	ALA	ALA	F	I	3 - 72	3 - 72
2	62	ALA	ALA	ALA	ALA	1	AA	3 - 72	3 - 72
1	63	ASN	ASN	ALA	ALA	F	I	2 - 72	2 - 72
2	63	ASN	ASN	ALA	ALA	3	CA	2 - 72	2 - 72
1	64	ASN	ASN	ALA	ALA	F	I	2 - 72	2 - 72
2	64	ASN	ASN	ALA	ALA	5	EA	2 - 72	2 - 72
1	65	ASN	ASN	ALA	ALA	F	I	2 - 72	2 - 72
2	65	ASN	ASN	ALA	ALA	7	GA	2 - 72	2 - 72
1	66	THR	THR	LEU	LEU	G	J	6 - 46	6 - 46
2	66	THR	THR	LEU	LEU	J	L	6 - 46	6 - 46
1	67	THR	THR	TRP	TRP	G	J	6 - 45	6 - 45
2	67	THR	THR	TRP	TRP	N	N	6 - 45	6 - 45
1	68	THR	THR	TRP	TRP	G	J	7 - 45	7 - 45
2	68	THR	THR	TRP	TRP	P	P	7 - 45	7 - 45
1	69	THR	THR	TRP	TRP	G	J	6 - 45	6 - 45
2	69	THR	THR	TRP	TRP	R	R	6 - 45	6 - 45
1	70	THR	THR	TRP	TRP	G	J	6 - 45	6 - 45
2	70	THR	THR	TRP	TRP	T	T	6 - 45	6 - 45
1	71	THR	THR	TRP	TRP	G	J	6 - 45	6 - 45
2	71	THR	THR	TRP	TRP	V	V	6 - 45	6 - 45
1	72	THR	THR	LEU	LEU	G	J	6 - 46	6 - 46
2	72	THR	THR	LEU	LEU	X	X	6 - 46	6 - 46
1	73	THR	THR	TRP	TRP	G	J	6 - 45	6 - 45
2	73	THR	THR	TRP	TRP	Z	Z	6 - 45	6 - 45
1	74	THR	THR	LEU	LEU	G	J	6 - 46	6 - 46
2	74	THR	THR	LEU	LEU	2	BA	6 - 46	6 - 46
1	75	THR	THR	TRP	TRP	G	J	7 - 45	7 - 45
2	75	THR	THR	TRP	TRP	4	DA	7 - 45	7 - 45
1	76	THR	THR	TRP	TRP	G	J	6 - 45	6 - 45
2	76	THR	THR	TRP	TRP	6	FA	6 - 45	6 - 45
1	77	THR	THR	TRP	TRP	G	J	6 - 45	6 - 45
2	77	THR	THR	TRP	TRP	8	HA	6 - 45	6 - 45
1	78	THR	THR	LEU	LEU	G	J	6 - 46	6 - 46
2	78	THR	THR	LEU	LEU	0	JA	6 - 46	6 - 46
1	79	ASN	ASN	ALA	ALA	I	K	2 - 72	2 - 72
2	79	ASN	ASN	ALA	ALA	K	M	2 - 72	2 - 72
1	80	MET	MET	GLN	GLN	I	K	1 - 73	1 - 73
2	80	MET	MET	GLN	GLN	O	O	1 - 73	1 - 73
1	81	MET	MET	ALA	ALA	I	K	1 - 71	1 - 71
2	81	MET	MET	ALA	ALA	S	S	1 - 71	1 - 71
1	82	ALA	ALA	ALA	ALA	I	K	3 - 72	3 - 72
2	82	ALA	ALA	ALA	ALA	U	U	3 - 72	3 - 72
1	83	ALA	ALA	ALA	ALA	I	K	3 - 72	3 - 72
2	83	ALA	ALA	ALA	ALA	W	W	3 - 72	3 - 72
1	84	ALA	ALA	ALA	ALA	I	K	3 - 72	3 - 72
2	84	ALA	ALA	ALA	ALA	Y	Y	3 - 72	3 - 72
1	85	ALA	ALA	ALA	ALA	I	K	3 - 72	3 - 72
2	85	ALA	ALA	ALA	ALA	1	AA	3 - 72	3 - 72
1	86	ASN	ASN	ALA	ALA	I	K	2 - 72	2 - 72
2	86	ASN	ASN	ALA	ALA	3	CA	2 - 72	2 - 72
1	87	ASN	ASN	ALA	ALA	I	K	2 - 72	2 - 72
2	87	ASN	ASN	ALA	ALA	5	EA	2 - 72	2 - 72
1	88	ASN	ASN	ALA	ALA	I	K	2 - 72	2 - 72
2	88	ASN	ASN	ALA	ALA	7	GA	2 - 72	2 - 72
1	89	THR	THR	TRP	TRP	J	L	6 - 45	6 - 45
2	89	THR	THR	TRP	TRP	N	N	6 - 45	6 - 45
1	90	THR	THR	TRP	TRP	J	L	7 - 45	7 - 45
2	90	THR	THR	TRP	TRP	P	P	7 - 45	7 - 45
1	91	THR	THR	TRP	TRP	J	L	6 - 45	6 - 45
2	91	THR	THR	TRP	TRP	R	R	6 - 45	6 - 45
1	92	THR	THR	TRP	TRP	J	L	6 - 45	6 - 45
2	92	THR	THR	TRP	TRP	T	T	6 - 45	6 - 45
1	93	THR	THR	TRP	TRP	J	L	6 - 45	6 - 45
2	93	THR	THR	TRP	TRP	V	V	6 - 45	6 - 45
1	94	THR	THR	LEU	LEU	J	L	6 - 46	6 - 46
2	94	THR	THR	LEU	LEU	X	X	6 - 46	6 - 46
1	95	THR	THR	TRP	TRP	J	L	6 - 45	6 - 45
2	95	THR	THR	TRP	TRP	Z	Z	6 - 45	6 - 45
1	96	THR	THR	LEU	LEU	J	L	6 - 46	6 - 46
2	96	THR	THR	LEU	LEU	2	BA	6 - 46	6 - 46
1	97	THR	THR	TRP	TRP	J	L	7 - 45	7 - 45
2	97	THR	THR	TRP	TRP	4	DA	7 - 45	7 - 45
1	98	THR	THR	TRP	TRP	J	L	6 - 45	6 - 45
2	98	THR	THR	TRP	TRP	6	FA	6 - 45	6 - 45
1	99	THR	THR	TRP	TRP	J	L	6 - 45	6 - 45
2	99	THR	THR	TRP	TRP	8	HA	6 - 45	6 - 45
1	100	THR	THR	LEU	LEU	J	L	6 - 46	6 - 46
2	100	THR	THR	LEU	LEU	0	JA	6 - 46	6 - 46
1	101	ASN	ASN	ALA	ALA	K	M	2 - 72	2 - 72
2	101	ASN	ASN	ALA	ALA	O	O	2 - 72	2 - 72
1	102	ASN	ASN	ALA	ALA	K	M	2 - 71	2 - 71
2	102	ASN	ASN	ALA	ALA	S	S	2 - 71	2 - 71
1	103	ALA	ALA	ALA	ALA	K	M	3 - 72	3 - 72
2	103	ALA	ALA	ALA	ALA	U	U	3 - 72	3 - 72
1	104	ALA	ALA	ALA	ALA	K	M	3 - 72	3 - 72
2	104	ALA	ALA	ALA	ALA	W	W	3 - 72	3 - 72
1	105	ALA	ALA	ALA	ALA	K	M	3 - 72	3 - 72
2	105	ALA	ALA	ALA	ALA	Y	Y	3 - 72	3 - 72
1	106	ALA	ALA	ALA	ALA	K	M	3 - 72	3 - 72
2	106	ALA	ALA	ALA	ALA	1	AA	3 - 72	3 - 72
1	107	ASN	ASN	ALA	ALA	K	M	2 - 72	2 - 72
2	107	ASN	ASN	ALA	ALA	3	CA	2 - 72	2 - 72
1	108	ASN	ASN	ALA	ALA	K	M	2 - 72	2 - 72
2	108	ASN	ASN	ALA	ALA	5	EA	2 - 72	2 - 72
1	109	ASN	ASN	ALA	ALA	K	M	2 - 72	2 - 72
2	109	ASN	ASN	ALA	ALA	7	GA	2 - 72	2 - 72
1	110	THR	THR	LEU	LEU	N	N	7 - 46	7 - 46
2	110	THR	THR	LEU	LEU	P	P	7 - 46	7 - 46
1	111	SER	SER	TRP	TRP	N	N	5 - 45	5 - 45
2	111	SER	SER	TRP	TRP	R	R	5 - 45	5 - 45
1	112	SER	SER	TRP	TRP	N	N	5 - 45	5 - 45
2	112	SER	SER	TRP	TRP	T	T	5 - 45	5 - 45
1	113	SER	SER	TRP	TRP	N	N	5 - 45	5 - 45
2	113	SER	SER	TRP	TRP	V	V	5 - 45	5 - 45
1	114	THR	THR	TRP	TRP	N	N	6 - 45	6 - 45
2	114	THR	THR	TRP	TRP	X	X	6 - 45	6 - 45
1	115	SER	SER	LEU	LEU	N	N	5 - 46	5 - 46
2	115	SER	SER	LEU	LEU	Z	Z	5 - 46	5 - 46
1	116	THR	THR	TRP	TRP	N	N	6 - 45	6 - 45
2	116	THR	THR	TRP	TRP	2	BA	6 - 45	6 - 45
1	117	THR	THR	TRP	TRP	N	N	7 - 45	7 - 45
2	117	THR	THR	TRP	TRP	4	DA	7 - 45	7 - 45
1	118	SER	SER	TRP	TRP	N	N	5 - 45	5 - 45
2	118	SER	SER	TRP	TRP	6	FA	5 - 45	5 - 45
1	119	SER	SER	LEU	LEU	N	N	5 - 46	5 - 46
2	119	SER	SER	LEU	LEU	8	HA	5 - 46	5 - 46
1	120	THR	THR	TRP	TRP	N	N	6 - 45	6 - 45
2	120	THR	THR	TRP	TRP	0	JA	6 - 45	6 - 45
1	121	MET	MET	ALA	ALA	O	O	1 - 71	1 - 71
2	121	MET	MET	ALA	ALA	S	S	1 - 71	1 - 71
1	122	ALA	ALA	ALA	ALA	O	O	3 - 72	3 - 72
2	122	ALA	ALA	ALA	ALA	U	U	3 - 72	3 - 72
1	123	ALA	ALA	ALA	ALA	O	O	3 - 72	3 - 72
2	123	ALA	ALA	ALA	ALA	W	W	3 - 72	3 - 72
1	124	ALA	ALA	ALA	ALA	O	O	3 - 72	3 - 72
2	124	ALA	ALA	ALA	ALA	Y	Y	3 - 72	3 - 72
1	125	ALA	ALA	ALA	ALA	O	O	3 - 72	3 - 72
2	125	ALA	ALA	ALA	ALA	1	AA	3 - 72	3 - 72
1	126	ASN	ASN	ALA	ALA	O	O	2 - 72	2 - 72
2	126	ASN	ASN	ALA	ALA	3	CA	2 - 72	2 - 72
1	127	ASN	ASN	ALA	ALA	O	O	2 - 72	2 - 72
2	127	ASN	ASN	ALA	ALA	5	EA	2 - 72	2 - 72
1	128	ASN	ASN	ALA	ALA	O	O	2 - 72	2 - 72
2	128	ASN	ASN	ALA	ALA	7	GA	2 - 72	2 - 72
1	129	THR	THR	LEU	LEU	P	P	7 - 46	7 - 46
2	129	THR	THR	LEU	LEU	R	R	7 - 46	7 - 46
1	130	THR	THR	LEU	LEU	P	P	7 - 46	7 - 46
2	130	THR	THR	LEU	LEU	T	T	7 - 46	7 - 46
1	131	THR	THR	LEU	LEU	P	P	7 - 46	7 - 46
2	131	THR	THR	LEU	LEU	V	V	7 - 46	7 - 46
1	132	THR	THR	TRP	TRP	P	P	7 - 45	7 - 45
2	132	THR	THR	TRP	TRP	X	X	7 - 45	7 - 45
1	133	THR	THR	LEU	LEU	P	P	7 - 46	7 - 46
2	133	THR	THR	LEU	LEU	Z	Z	7 - 46	7 - 46
1	134	THR	THR	TRP	TRP	P	P	7 - 45	7 - 45
2	134	THR	THR	TRP	TRP	2	BA	7 - 45	7 - 45
1	135	PRO	PRO	TRP	TRP	P	P	5 - 45	5 - 45
2	135	PRO	PRO	TRP	TRP	4	DA	5 - 45	5 - 45
1	136	THR	THR	LEU	LEU	P	P	7 - 46	7 - 46
2	136	THR	THR	LEU	LEU	6	FA	7 - 46	7 - 46
1	137	THR	THR	LEU	LEU	P	P	7 - 46	7 - 46
2	137	THR	THR	LEU	LEU	8	HA	7 - 46	7 - 46
1	138	THR	THR	TRP	TRP	P	P	7 - 45	7 - 45
2	138	THR	THR	TRP	TRP	0	JA	7 - 45	7 - 45
1	139	LYS	LYS	TRP	TRP	R	R	4 - 45	4 - 45
2	139	LYS	LYS	TRP	TRP	T	T	4 - 45	4 - 45
1	140	LYS	LYS	TRP	TRP	R	R	4 - 45	4 - 45
2	140	LYS	LYS	TRP	TRP	V	V	4 - 45	4 - 45
1	141	THR	THR	TRP	TRP	R	R	6 - 45	6 - 45
2	141	THR	THR	TRP	TRP	X	X	6 - 45	6 - 45
1	142	SER	SER	TRP	TRP	R	R	5 - 45	5 - 45
2	142	SER	SER	TRP	TRP	Z	Z	5 - 45	5 - 45
1	143	THR	THR	TRP	TRP	R	R	6 - 45	6 - 45
2	143	THR	THR	TRP	TRP	2	BA	6 - 45	6 - 45
1	144	GLU	GLU	LEU	LEU	R	R	3 - 46	3 - 46
2	144	GLU	GLU	LEU	LEU	4	DA	3 - 46	3 - 46
1	145	LYS	LYS	TRP	TRP	R	R	4 - 45	4 - 45
2	145	LYS	LYS	TRP	TRP	6	FA	4 - 45	4 - 45
1	146	SER	SER	TRP	TRP	R	R	5 - 45	5 - 45
2	146	SER	SER	TRP	TRP	8	HA	5 - 45	5 - 45
1	147	THR	THR	TRP	TRP	R	R	6 - 45	6 - 45
2	147	THR	THR	TRP	TRP	0	JA	6 - 45	6 - 45
1	148	ALA	ALA	ALA	ALA	S	S	3 - 71	3 - 71
2	148	ALA	ALA	ALA	ALA	U	U	3 - 71	3 - 71
1	149	ALA	ALA	ALA	ALA	S	S	3 - 71	3 - 71
2	149	ALA	ALA	ALA	ALA	W	W	3 - 71	3 - 71
1	150	ALA	ALA	ALA	ALA	S	S	3 - 71	3 - 71
2	150	ALA	ALA	ALA	ALA	Y	Y	3 - 71	3 - 71
1	151	ALA	ALA	ALA	ALA	S	S	3 - 71	3 - 71
2	151	ALA	ALA	ALA	ALA	1	AA	3 - 71	3 - 71
1	152	ASN	ASN	ALA	ALA	S	S	2 - 71	2 - 71
2	152	ASN	ASN	ALA	ALA	3	CA	2 - 71	2 - 71
1	153	ASN	ASN	ALA	ALA	S	S	2 - 71	2 - 71
2	153	ASN	ASN	ALA	ALA	5	EA	2 - 71	2 - 71
1	154	ASN	ASN	ALA	ALA	S	S	2 - 71	2 - 71
2	154	ASN	ASN	ALA	ALA	7	GA	2 - 71	2 - 71
1	155	LYS	LYS	LEU	LEU	T	T	4 - 46	4 - 46
2	155	LYS	LYS	LEU	LEU	V	V	4 - 46	4 - 46
1	156	THR	THR	TRP	TRP	T	T	6 - 45	6 - 45
2	156	THR	THR	TRP	TRP	X	X	6 - 45	6 - 45
1	157	SER	SER	TRP	TRP	T	T	5 - 45	5 - 45
2	157	SER	SER	TRP	TRP	Z	Z	5 - 45	5 - 45
1	158	THR	THR	TRP	TRP	T	T	6 - 45	6 - 45
2	158	THR	THR	TRP	TRP	2	BA	6 - 45	6 - 45
1	159	LYS	LYS	TRP	TRP	T	T	4 - 45	4 - 45
2	159	LYS	LYS	TRP	TRP	4	DA	4 - 45	4 - 45
1	160	LYS	LYS	LEU	LEU	T	T	4 - 46	4 - 46
2	160	LYS	LYS	LEU	LEU	6	FA	4 - 46	4 - 46
1	161	SER	SER	TRP	TRP	T	T	5 - 45	5 - 45
2	161	SER	SER	TRP	TRP	8	HA	5 - 45	5 - 45
1	162	THR	THR	TRP	TRP	T	T	6 - 45	6 - 45
2	162	THR	THR	TRP	TRP	0	JA	6 - 45	6 - 45
1	163	ALA	ALA	LEU	LEU	U	U	3 - 73	3 - 73
2	163	ALA	ALA	LEU	LEU	W	W	3 - 73	3 - 73
1	164	ALA	ALA	LEU	LEU	U	U	3 - 73	3 - 73
2	164	ALA	ALA	LEU	LEU	Y	Y	3 - 73	3 - 73
1	165	ALA	ALA	LYS	LYS	U	U	3 - 74	3 - 74
2	165	ALA	ALA	LYS	LYS	1	AA	3 - 74	3 - 74
1	166	ALA	ALA	LEU	LEU	U	U	3 - 73	3 - 73
2	166	ALA	ALA	LEU	LEU	3	CA	3 - 73	3 - 73
1	167	ALA	ALA	LEU	LEU	U	U	3 - 73	3 - 73
2	167	ALA	ALA	LEU	LEU	5	EA	3 - 73	3 - 73
1	168	ALA	ALA	LEU	LEU	U	U	3 - 73	3 - 73
2	168	ALA	ALA	LEU	LEU	7	GA	3 - 73	3 - 73
1	169	THR	THR	TRP	TRP	V	V	6 - 45	6 - 45
2	169	THR	THR	TRP	TRP	X	X	6 - 45	6 - 45
1	170	SER	SER	TRP	TRP	V	V	5 - 45	5 - 45
2	170	SER	SER	TRP	TRP	Z	Z	5 - 45	5 - 45
1	171	THR	THR	TRP	TRP	V	V	6 - 45	6 - 45
2	171	THR	THR	TRP	TRP	2	BA	6 - 45	6 - 45
1	172	LYS	LYS	TRP	TRP	V	V	4 - 45	4 - 45
2	172	LYS	LYS	TRP	TRP	4	DA	4 - 45	4 - 45
1	173	LYS	LYS	LEU	LEU	V	V	4 - 46	4 - 46
2	173	LYS	LYS	LEU	LEU	6	FA	4 - 46	4 - 46
1	174	SER	SER	TRP	TRP	V	V	5 - 45	5 - 45
2	174	SER	SER	TRP	TRP	8	HA	5 - 45	5 - 45
1	175	THR	THR	TRP	TRP	V	V	6 - 45	6 - 45
2	175	THR	THR	TRP	TRP	0	JA	6 - 45	6 - 45
1	176	ALA	ALA	ASP	ASP	W	W	3 - 75	3 - 75
2	176	ALA	ALA	ASP	ASP	Y	Y	3 - 75	3 - 75
1	177	ALA	ALA	LEU	LEU	W	W	3 - 73	3 - 73
2	177	ALA	ALA	LEU	LEU	1	AA	3 - 73	3 - 73
1	178	ALA	ALA	LEU	LEU	W	W	3 - 73	3 - 73
2	178	ALA	ALA	LEU	LEU	3	CA	3 - 73	3 - 73
1	179	ALA	ALA	LYS	LYS	W	W	3 - 74	3 - 74
2	179	ALA	ALA	LYS	LYS	5	EA	3 - 74	3 - 74
1	180	ALA	ALA	LEU	LEU	W	W	3 - 73	3 - 73
2	180	ALA	ALA	LEU	LEU	7	GA	3 - 73	3 - 73
1	181	THR	THR	TRP	TRP	X	X	6 - 45	6 - 45
2	181	THR	THR	TRP	TRP	Z	Z	6 - 45	6 - 45
1	182	THR	THR	LEU	LEU	X	X	6 - 46	6 - 46
2	182	THR	THR	LEU	LEU	2	BA	6 - 46	6 - 46
1	183	THR	THR	TRP	TRP	X	X	7 - 45	7 - 45
2	183	THR	THR	TRP	TRP	4	DA	7 - 45	7 - 45
1	184	THR	THR	TRP	TRP	X	X	6 - 45	6 - 45
2	184	THR	THR	TRP	TRP	6	FA	6 - 45	6 - 45
1	185	THR	THR	TRP	TRP	X	X	6 - 45	6 - 45
2	185	THR	THR	TRP	TRP	8	HA	6 - 45	6 - 45
1	186	THR	THR	LEU	LEU	X	X	6 - 46	6 - 46
2	186	THR	THR	LEU	LEU	0	JA	6 - 46	6 - 46
1	187	ALA	ALA	LEU	LEU	Y	Y	3 - 73	3 - 73
2	187	ALA	ALA	LEU	LEU	1	AA	3 - 73	3 - 73
1	188	ALA	ALA	LEU	LEU	Y	Y	3 - 73	3 - 73
2	188	ALA	ALA	LEU	LEU	3	CA	3 - 73	3 - 73
1	189	ALA	ALA	LYS	LYS	Y	Y	3 - 74	3 - 74
2	189	ALA	ALA	LYS	LYS	5	EA	3 - 74	3 - 74
1	190	ALA	ALA	LEU	LEU	Y	Y	3 - 73	3 - 73
2	190	ALA	ALA	LEU	LEU	7	GA	3 - 73	3 - 73
1	191	THR	THR	TRP	TRP	Z	Z	6 - 45	6 - 45
2	191	THR	THR	TRP	TRP	2	BA	6 - 45	6 - 45
1	192	THR	THR	TRP	TRP	Z	Z	7 - 45	7 - 45
2	192	THR	THR	TRP	TRP	4	DA	7 - 45	7 - 45
1	193	SER	SER	TRP	TRP	Z	Z	5 - 45	5 - 45
2	193	SER	SER	TRP	TRP	6	FA	5 - 45	5 - 45
1	194	SER	SER	LEU	LEU	Z	Z	5 - 46	5 - 46
2	194	SER	SER	LEU	LEU	8	HA	5 - 46	5 - 46
1	195	THR	THR	TRP	TRP	Z	Z	6 - 45	6 - 45
2	195	THR	THR	TRP	TRP	0	JA	6 - 45	6 - 45
1	196	ALA	ALA	LEU	LEU	1	AA	3 - 73	3 - 73
2	196	ALA	ALA	LEU	LEU	3	CA	3 - 73	3 - 73
1	197	ALA	ALA	LEU	LEU	1	AA	3 - 73	3 - 73
2	197	ALA	ALA	LEU	LEU	5	EA	3 - 73	3 - 73
1	198	ALA	ALA	LEU	LEU	1	AA	3 - 73	3 - 73
2	198	ALA	ALA	LEU	LEU	7	GA	3 - 73	3 - 73
1	199	THR	THR	TRP	TRP	2	BA	7 - 45	7 - 45
2	199	THR	THR	TRP	TRP	4	DA	7 - 45	7 - 45
1	200	THR	THR	TRP	TRP	2	BA	6 - 45	6 - 45
2	200	THR	THR	TRP	TRP	6	FA	6 - 45	6 - 45
1	201	THR	THR	TRP	TRP	2	BA	6 - 45	6 - 45
2	201	THR	THR	TRP	TRP	8	HA	6 - 45	6 - 45
1	202	THR	THR	LEU	LEU	2	BA	6 - 46	6 - 46
2	202	THR	THR	LEU	LEU	0	JA	6 - 46	6 - 46
1	203	ASN	ASN	LEU	LEU	3	CA	2 - 73	2 - 73
2	203	ASN	ASN	LEU	LEU	5	EA	2 - 73	2 - 73
1	204	ASN	ASN	LYS	LYS	3	CA	2 - 74	2 - 74
2	204	ASN	ASN	LYS	LYS	7	GA	2 - 74	2 - 74
1	205	LYS	LYS	TRP	TRP	4	DA	4 - 45	4 - 45
2	205	LYS	LYS	TRP	TRP	6	FA	4 - 45	4 - 45
1	206	THR	THR	TRP	TRP	4	DA	7 - 45	7 - 45
2	206	THR	THR	TRP	TRP	8	HA	7 - 45	7 - 45
1	207	THR	THR	TRP	TRP	4	DA	7 - 45	7 - 45
2	207	THR	THR	TRP	TRP	0	JA	7 - 45	7 - 45
1	208	ASN	ASN	LEU	LEU	5	EA	2 - 73	2 - 73
2	208	ASN	ASN	LEU	LEU	7	GA	2 - 73	2 - 73
1	209	SER	SER	TRP	TRP	6	FA	5 - 45	5 - 45
2	209	SER	SER	TRP	TRP	8	HA	5 - 45	5 - 45
1	210	THR	THR	TRP	TRP	6	FA	6 - 45	6 - 45
2	210	THR	THR	TRP	TRP	0	JA	6 - 45	6 - 45
1	211	THR	THR	TRP	TRP	8	HA	6 - 45	6 - 45
2	211	THR	THR	TRP	TRP	0	JA	6 - 45	6 - 45

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211

Components

Photosynthetic reaction ... , 2 types, 2 molecules C H

#1: Protein

C Photosynthetic reaction center cytochrome c subunit

Details:

Mass: 42778.910 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Thiorhodovibrio sp. 970 (bacteria) / References: UniProt: H8Z3S2

#4: Protein

H Photosynthetic reaction center, subunit H, bacterial

Details:

Mass: 28694.848 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Thiorhodovibrio sp. 970 (bacteria) / References: UniProt: H8Z0X5

Protein , 3 types, 10 molecules L M S U W Y 1 3 5 7

#2: Protein

L L subunit of the reaction center / Photosynthetic reaction center L subunit

Details:

Mass: 30497.693 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Thiorhodovibrio sp. 970 (bacteria) / References: UniProt: G1BIY6

#3: Protein

M Reaction center protein M chain / Photosynthetic reaction center M subunit

Details:

Mass: 36323.215 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Thiorhodovibrio sp. 970 (bacteria) / References: UniProt: G1BIY7

#9: Protein

S U W Y 1 3 5 7
LHC domain-containing protein

Details:

Mass: 8822.363 Da / Num. of mol.: 8 / Source method: isolated from a natural source / Source: (natural) Thiorhodovibrio sp. 970 (bacteria) / References: UniProt: H8Z3R9

Alpha subunit ... , 2 types, 7 molecules A D F I K O 9

#5: Protein

A D F I K O
Alpha subunit 1 of light-harvesting 1 complex

Details:

Mass: 8393.860 Da / Num. of mol.: 6 / Source method: isolated from a natural source / Source: (natural) Thiorhodovibrio sp. 970 (bacteria) / References: UniProt: G1BIY5

#10: Protein

9 Alpha subunit 2 of light-harvesting 1 complex / Antenna complex alpha/beta subunit

Details:

Mass: 9722.390 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Thiorhodovibrio sp. 970 (bacteria) / References: UniProt: G1BIZ0

Antenna complex alpha/beta ... , 3 types, 17 molecules B P 4 E G J N R T V X Z 2 6 8 0 Q

#6: Protein/peptide

B P 4 Antenna complex alpha/beta subunit / Beta subunit 2 of light-harvesting 1 complex

Details:

Mass: 5319.267 Da / Num. of mol.: 3 / Source method: isolated from a natural source / Source: (natural) Thiorhodovibrio sp. 970 (bacteria) / References: UniProt: G1BIY9

#7: Protein/peptide

E G J N R T V X Z 2 6 8 0
Antenna complex alpha/beta subunit / Beta subunit 1 of light-harvesting 1 complex

Details:

Mass: 5305.218 Da / Num. of mol.: 13 / Source method: isolated from a natural source / Source: (natural) Thiorhodovibrio sp. 970 (bacteria) / References: UniProt: G1BIY4

#8: Protein

Q Antenna complex alpha/beta subunit

Details:

Mass: 9233.694 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Thiorhodovibrio sp. 970 (bacteria) / References: UniProt: H8Z3S4

Sugars , 1 types, 18 molecules

#24: Sugar

B-102 B-104 E-102 G-102 J-102 N-101 P-102 R-101 T-102 V-102 X-102 Z-102 2-103 4-102 6-102 8-101 8-102 0-101
ChemComp-LMT / DODECYL-BETA-D-MALTOSIDE

Details:

Type: D-saccharide / Mass: 510.615 Da / Num. of mol.: 18 / Source method: obtained synthetically / Formula: C₂₄H₄₆O₁₁ / Comment: detergent*YM

Non-polymers , 13 types, 106 molecules

#11: Chemical

C-401 C-402 C-403 C-404
ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME

Details:

Mass: 616.487 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₃₄H₃₂FeN₄O₄

#12: Chemical

C-405 ChemComp-MG / MAGNESIUM ION

Details:

Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg

#13: Chemical

C-406 A-103 D-102 F-102 I-101 K-104 O-103 Q-102 S-102 U-101 W-101 Y-101 1-101 3-102 5-102 7-101 9-102
ChemComp-CA / CALCIUM ION

Details:

Mass: 40.078 Da / Num. of mol.: 17 / Source method: obtained synthetically / Formula: Ca

#14: Chemical

C-407 ChemComp-DGA / DIACYL GLYCEROL

Details:

Mass: 625.018 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃₉H₇₆O₅

#15: Chemical

C-408 L-305 M-406 H-301 A-101 D-101 F-101 F-104 I-103 K-101 K-102 K-106 O-102 Q-101 Y-105 1-103 3-101 5-101 9-101
ChemComp-PGV / (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE / PHOSPHATIDYLGLYCEROL / 2-VACCENOYL-1-PALMITOYL-SN-GLYCEROL-3-PHOSPHOGLYCEROL

Details:

Mass: 749.007 Da / Num. of mol.: 19 / Source method: obtained synthetically / Formula: C₄₀H₇₇O₁₀P / Comment: phospholipid*YM

#16: Chemical

L-301 L-304 M-402 M-403 A-102 B-103 D-103 D-104 F-103 F-105 I-102 J-101 K-105 K-108 O-104 O-105 Q-103 Q-104 S-103 T-101 ...
ChemComp-BCL / BACTERIOCHLOROPHYLL A

Details:

Mass: 911.504 Da / Num. of mol.: 36 / Source method: obtained synthetically / Formula: C₅₅H₇₄MgN₄O₆

#17: Chemical

L-302 M-404 ChemComp-BPH / BACTERIOPHEOPHYTIN A

Details:

Mass: 889.215 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₅₅H₇₆N₄O₆

#18: Chemical

L-303 L-306 ChemComp-UQ8 / Ubiquinone-8 / 2,3-dimethoxy-5-methyl-6-[(6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-oc taen-1-yl]cyclohexa-2,5-diene-1,4-dione

Details:

Mass: 727.109 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄₉H₇₄O₄

#19: Chemical

L-307 5-106 ChemComp-8K6 / Octadecane / N-Octadecane

Details:

Mass: 254.494 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₈H₃₈

#20: Chemical

M-401 ChemComp-FE / FE (III) ION

Details:

Mass: 55.845 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Fe

#21: Chemical

M-405 ChemComp-MQ8 / MENAQUINONE 8 / 2-METHYL-3-(3,7,11,15,19,23,27,31-OCTAMETHYL-DOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL)-[1,4]NAPTHOQUINONE

Details:

Mass: 717.116 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₅₁H₇₂O₂

#22: Chemical

H-302 S-101 Y-103 ChemComp-CDL / CARDIOLIPIN / DIPHOSPHATIDYL GLYCEROL / BIS-(1,2-DIACYL-SN-GLYCERO-3-PHOSPHO)-1',3'-SN-GLYCEROL

Details:

Mass: 1464.043 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₈₁H₁₅₆O₁₇P₂ / Comment: phospholipid*YM

#23: Chemical

B-101 E-101 G-101 K-103 K-107 O-101 O-106 P-101 Q-105 U-104 V-101 Z-101 2-101 4-101 5-105 6-101 7-104
ChemComp-H4X / (6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E})-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene

Details:

Mass: 600.956 Da / Num. of mol.: 17 / Source method: obtained synthetically / Formula: C₄₂H₆₄O₂

Details

• Has ligand of interest: N
• Has protein modification: N

Experimental details

Experiment

• Experiment: Method: ELECTRON MICROSCOPY
• EM experiment: Aggregation state: PARTICLE / 3D reconstruction method: single particle reconstruction

Sample preparation

• Component: Name: light-harvesting-reaction center complex from the purple phototrophic bacterium Thiorhodovibrio strain 970; Type: COMPLEX / Entity ID: #1-#10 / Source: NATURAL
• Molecular weight: Value: 0.4 MDa / Experimental value: NO
• Source (natural): Organism: Thiorhodovibrio sp. 970 (bacteria)
• Buffer solution: pH: 7.5
• Specimen: Conc.: 3 mg/ml / Embedding applied: NO / Shadowing applied: NO / Staining applied: NO / Vitrification applied: YES / Details: This sample was monodisperse.
• Specimen support: Grid material: MOLYBDENUM / Grid mesh size: 200 divisions/in. / Grid type: Quantifoil R2/2
• Vitrification: Instrument: LEICA EM GP / Cryogen name: ETHANE / Humidity: 80 % / Chamber temperature: 277 K

Electron microscopy imaging

• Experimental equipment: Model: Titan Krios / Image courtesy: FEI Company
• Microscopy: Model: FEI TITAN KRIOS
• Electron gun: Electron source: FIELD EMISSION GUN / Accelerating voltage: 300 kV / Illumination mode: FLOOD BEAM
• Electron lens: Mode: BRIGHT FIELD / Alignment procedure: COMA FREE
• Specimen holder: Cryogen: NITROGEN
• Image recording: Average exposure time: 30.6 sec. / Electron dose: 40 e/Ų / Detector mode: COUNTING / Film or detector model: FEI FALCON III (4k x 4k)

Processing

• Software: Name: REFMAC / Version: 5.8.0258 / Classification: refinement

EM software

ID	Name	Category
2	EPU	image acquisition
4	CTFFIND	CTF correction
7	UCSF Chimera	model fitting
9	PHENIX	model refinement
10	REFMAC	model refinement
11	EMAN2	initial Euler assignment
12	RELION	final Euler assignment
13	RELION	classification
14	RELION	3D reconstruction

• CTF correction: Type: PHASE FLIPPING ONLY
• Particle selection: Num. of particles selected: 153004
• Symmetry: Point symmetry: C₁ (asymmetric)
• 3D reconstruction: Resolution: 2.82 Å / Resolution method: FSC 0.143 CUT-OFF / Num. of particles: 105234 / Algorithm: FOURIER SPACE / Symmetry type: POINT
• Atomic model building: B value: 60 / Protocol: OTHER / Space: REAL / Target criteria: Correlation coefficient

Atomic model building

PDB-ID: 5Y5S

5y5s

Accession code: 5Y5S / Source name: PDB / Type: experimental model

Refinement

Resolution: 2.82→139.44 Å / Cor.coef. F_o:F_c: 0.757 / SU B: 11.544 / SU ML: 0.204 / ESU R: 0.412
Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES

	Rfactor	Num. reflection	% reflection
Rwork	0.28212	-	-
obs	0.28212	225964	100 %

• Solvent computation: Solvent model: PARAMETERS FOR MASK CACLULATION

Displacement parameters

B_iso mean: 53.211 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	0.03 Å2	-0.15 Å2	-0.23 Å2
2-	-	-0.26 Å2	0.06 Å2
3-	-	-	0.22 Å2

• Refinement step: Cycle: 1 / Total: 29228

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
ELECTRON MICROSCOPY	r_bond_refined_d	0.015	0.013	30277
ELECTRON MICROSCOPY	r_bond_other_d
ELECTRON MICROSCOPY	r_angle_refined_deg	3.245	1.855	41510
ELECTRON MICROSCOPY	r_angle_other_deg
ELECTRON MICROSCOPY	r_dihedral_angle_1_deg	5.236	5	2973
ELECTRON MICROSCOPY	r_dihedral_angle_2_deg	35.447	22.518	1120
ELECTRON MICROSCOPY	r_dihedral_angle_3_deg	14.898	15	3978
ELECTRON MICROSCOPY	r_dihedral_angle_4_deg	18.662	15	75
ELECTRON MICROSCOPY	r_chiral_restr	0.127	0.2	3667
ELECTRON MICROSCOPY	r_gen_planes_refined	0.014	0.02	22616
ELECTRON MICROSCOPY	r_gen_planes_other
ELECTRON MICROSCOPY	r_nbd_refined
ELECTRON MICROSCOPY	r_nbd_other
ELECTRON MICROSCOPY	r_nbtor_refined
ELECTRON MICROSCOPY	r_nbtor_other
ELECTRON MICROSCOPY	r_xyhbond_nbd_refined
ELECTRON MICROSCOPY	r_xyhbond_nbd_other
ELECTRON MICROSCOPY	r_metal_ion_refined
ELECTRON MICROSCOPY	r_metal_ion_other
ELECTRON MICROSCOPY	r_symmetry_vdw_refined
ELECTRON MICROSCOPY	r_symmetry_vdw_other
ELECTRON MICROSCOPY	r_symmetry_hbond_refined
ELECTRON MICROSCOPY	r_symmetry_hbond_other
ELECTRON MICROSCOPY	r_symmetry_metal_ion_refined
ELECTRON MICROSCOPY	r_symmetry_metal_ion_other
ELECTRON MICROSCOPY	r_mcbond_it	7.627	4.58	12000
ELECTRON MICROSCOPY	r_mcbond_other
ELECTRON MICROSCOPY	r_mcangle_it	11.664	6.829	14937
ELECTRON MICROSCOPY	r_mcangle_other
ELECTRON MICROSCOPY	r_scbond_it	11.678	5.612	18277
ELECTRON MICROSCOPY	r_scbond_other
ELECTRON MICROSCOPY	r_scangle_it
ELECTRON MICROSCOPY	r_scangle_other
ELECTRON MICROSCOPY	r_long_range_B_refined	22.558	85.909	108317
ELECTRON MICROSCOPY	r_long_range_B_other
ELECTRON MICROSCOPY	r_rigid_bond_restr
ELECTRON MICROSCOPY	r_sphericity_free
ELECTRON MICROSCOPY	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: ELECTRON MICROSCOPY / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	3952	0.1
1	2	D	3952	0.1
2	1	A	3926	0.11
2	2	F	3926	0.11
3	1	A	3940	0.1
3	2	I	3940	0.1
4	1	A	3928	0.1
4	2	K	3928	0.1
5	1	A	3910	0.11
5	2	O	3910	0.11
6	1	A	3944	0.1
6	2	S	3944	0.1
7	1	A	3910	0.1
7	2	U	3910	0.1
8	1	A	3952	0.1
8	2	W	3952	0.1
9	1	A	3952	0.11
9	2	Y	3952	0.11
10	1	A	3924	0.11
10	2	1	3924	0.11
11	1	A	3934	0.11
11	2	3	3934	0.11
12	1	A	3914	0.09
12	2	5	3914	0.09
13	1	A	3892	0.13
13	2	7	3892	0.13
14	1	B	2382	0.02
14	2	E	2382	0.02
15	1	B	2376	0.02
15	2	G	2376	0.02
16	1	B	2378	0.02
16	2	J	2378	0.02
17	1	B	2376	0.02
17	2	N	2376	0.02
18	1	B	2454	0.06
18	2	P	2454	0.06
19	1	B	2466	0.04
19	2	R	2466	0.04
20	1	B	2542	0.02
20	2	T	2542	0.02
21	1	B	2542	0.03
21	2	V	2542	0.03
22	1	B	2382	0.02
22	2	X	2382	0.02
23	1	B	2374	0.02
23	2	Z	2374	0.02
24	1	B	2376	0.02
24	2	2	2376	0.02
25	1	B	2516	0.06
25	2	4	2516	0.06
26	1	B	2536	0.04
26	2	6	2536	0.04
27	1	B	2376	0.02
27	2	8	2376	0.02
28	1	B	2372	0.02
28	2	0	2372	0.02
29	1	D	4142	0.09
29	2	F	4142	0.09
30	1	D	4090	0.08
30	2	I	4090	0.08
31	1	D	4136	0.09
31	2	K	4136	0.09
32	1	D	4028	0.11
32	2	O	4028	0.11
33	1	D	4004	0.1
33	2	S	4004	0.1
34	1	D	4010	0.09
34	2	U	4010	0.09
35	1	D	4042	0.07
35	2	W	4042	0.07
36	1	D	4052	0.1
36	2	Y	4052	0.1
37	1	D	4016	0.09
37	2	1	4016	0.09
38	1	D	4084	0.09
38	2	3	4084	0.09
39	1	D	4054	0.08
39	2	5	4054	0.08
40	1	D	4036	0.11
40	2	7	4036	0.11
41	1	E	2460	0.06
41	2	G	2460	0.06
42	1	E	2458	0.07
42	2	J	2458	0.07
43	1	E	2560	0.07
43	2	N	2560	0.07
44	1	E	2452	0.01
44	2	P	2452	0.01
45	1	E	2482	0.06
45	2	R	2482	0.06
46	1	E	2484	0.07
46	2	T	2484	0.07
47	1	E	2484	0.08
47	2	V	2484	0.08
48	1	E	2466	0.07
48	2	X	2466	0.07
49	1	E	2568	0.05
49	2	Z	2568	0.05
50	1	E	2464	0.06
50	2	2	2464	0.06
51	1	E	2386	0.01
51	2	4	2386	0.01
52	1	E	2476	0.08
52	2	6	2476	0.08
53	1	E	2562	0.08
53	2	8	2562	0.08
54	1	E	2452	0.06
54	2	0	2452	0.06
55	1	F	4068	0.11
55	2	I	4068	0.11
56	1	F	4108	0.11
56	2	K	4108	0.11
57	1	F	4028	0.12
57	2	O	4028	0.12
58	1	F	3974	0.1
58	2	S	3974	0.1
59	1	F	3984	0.1
59	2	U	3984	0.1
60	1	F	4012	0.09
60	2	W	4012	0.09
61	1	F	4026	0.11
61	2	Y	4026	0.11
62	1	F	4034	0.09
62	2	1	4034	0.09
63	1	F	4086	0.09
63	2	3	4086	0.09
64	1	F	4042	0.1
64	2	5	4042	0.1
65	1	F	4010	0.12
65	2	7	4010	0.12
66	1	G	2542	0.04
66	2	J	2542	0.04
67	1	G	2454	0.02
67	2	N	2454	0.02
68	1	G	2378	0
68	2	P	2378	0
69	1	G	2444	0.06
69	2	R	2444	0.06
70	1	G	2456	0.05
70	2	T	2456	0.05
71	1	G	2456	0.05
71	2	V	2456	0.05
72	1	G	2524	0.06
72	2	X	2524	0.06
73	1	G	2448	0.05
73	2	Z	2448	0.05
74	1	G	2524	0.06
74	2	2	2524	0.06
75	1	G	2380	0
75	2	4	2380	0
76	1	G	2460	0.06
76	2	6	2460	0.06
77	1	G	2454	0.04
77	2	8	2454	0.04
78	1	G	2534	0.04
78	2	0	2534	0.04
79	1	I	4076	0.1
79	2	K	4076	0.1
80	1	I	4118	0.11
80	2	O	4118	0.11
81	1	I	4010	0.11
81	2	S	4010	0.11
82	1	I	3992	0.09
82	2	U	3992	0.09
83	1	I	4018	0.09
83	2	W	4018	0.09
84	1	I	4040	0.09
84	2	Y	4040	0.09
85	1	I	4028	0.09
85	2	1	4028	0.09
86	1	I	4070	0.08
86	2	3	4070	0.08
87	1	I	4062	0.09
87	2	5	4062	0.09
88	1	I	4022	0.11
88	2	7	4022	0.11
89	1	J	2460	0.05
89	2	N	2460	0.05
90	1	J	2380	0.01
90	2	P	2380	0.01
91	1	J	2450	0.08
91	2	R	2450	0.08
92	1	J	2458	0.07
92	2	T	2458	0.07
93	1	J	2460	0.07
93	2	V	2460	0.07
94	1	J	2530	0.07
94	2	X	2530	0.07
95	1	J	2448	0.07
95	2	Z	2448	0.07
96	1	J	2526	0.08
96	2	2	2526	0.08
97	1	J	2382	0.01
97	2	4	2382	0.01
98	1	J	2460	0.07
98	2	6	2460	0.07
99	1	J	2454	0.06
99	2	8	2454	0.06
100	1	J	2534	0.06
100	2	0	2534	0.06
101	1	K	4034	0.11
101	2	O	4034	0.11
102	1	K	3962	0.1
102	2	S	3962	0.1
103	1	K	4004	0.09
103	2	U	4004	0.09
104	1	K	4026	0.09
104	2	W	4026	0.09
105	1	K	4044	0.1
105	2	Y	4044	0.1
106	1	K	4010	0.1
106	2	1	4010	0.1
107	1	K	4050	0.1
107	2	3	4050	0.1
108	1	K	4054	0.1
108	2	5	4054	0.1
109	1	K	4032	0.12
109	2	7	4032	0.12
110	1	N	2444	0.01
110	2	P	2444	0.01
111	1	N	2476	0.07
111	2	R	2476	0.07
112	1	N	2480	0.07
112	2	T	2480	0.07
113	1	N	2480	0.06
113	2	V	2480	0.06
114	1	N	2462	0.05
114	2	X	2462	0.05
115	1	N	2562	0.07
115	2	Z	2562	0.07
116	1	N	2458	0.06
116	2	2	2458	0.06
117	1	N	2378	0
117	2	4	2378	0
118	1	N	2474	0.07
118	2	6	2474	0.07
119	1	N	2562	0.05
119	2	8	2562	0.05
120	1	N	2452	0.04
120	2	0	2452	0.04
121	1	O	4002	0.11
121	2	S	4002	0.11
122	1	O	3970	0.11
122	2	U	3970	0.11
123	1	O	3998	0.1
123	2	W	3998	0.1
124	1	O	4032	0.09
124	2	Y	4032	0.09
125	1	O	4000	0.11
125	2	1	4000	0.11
126	1	O	4034	0.11
126	2	3	4034	0.11
127	1	O	4022	0.11
127	2	5	4022	0.11
128	1	O	4024	0.1
128	2	7	4024	0.1
129	1	P	2448	0.01
129	2	R	2448	0.01
130	1	P	2452	0.01
130	2	T	2452	0.01
131	1	P	2452	0.01
131	2	V	2452	0.01
132	1	P	2384	0.01
132	2	X	2384	0.01
133	1	P	2442	0.01
133	2	Z	2442	0.01
134	1	P	2380	0.01
134	2	2	2380	0.01
135	1	P	2458	0.08
135	2	4	2458	0.08
136	1	P	2452	0.01
136	2	6	2452	0.01
137	1	P	2448	0.03
137	2	8	2448	0.03
138	1	P	2378	0.01
138	2	0	2378	0.01
139	1	R	2528	0.06
139	2	T	2528	0.06
140	1	R	2538	0.06
140	2	V	2538	0.06
141	1	R	2462	0.04
141	2	X	2462	0.04
142	1	R	2478	0.05
142	2	Z	2478	0.05
143	1	R	2456	0.05
143	2	2	2456	0.05
144	1	R	2576	0.07
144	2	4	2576	0.07
145	1	R	2516	0.07
145	2	6	2516	0.07
146	1	R	2482	0.09
146	2	8	2482	0.09
147	1	R	2448	0.05
147	2	0	2448	0.05
148	1	S	3918	0.1
148	2	U	3918	0.1
149	1	S	3930	0.09
149	2	W	3930	0.09
150	1	S	3948	0.09
150	2	Y	3948	0.09
151	1	S	3938	0.1
151	2	1	3938	0.1
152	1	S	3982	0.09
152	2	3	3982	0.09
153	1	S	3992	0.09
153	2	5	3992	0.09
154	1	S	3946	0.12
154	2	7	3946	0.12
155	1	T	2618	0.03
155	2	V	2618	0.03
156	1	T	2470	0.04
156	2	X	2470	0.04
157	1	T	2478	0.07
157	2	Z	2478	0.07
158	1	T	2468	0.05
158	2	2	2468	0.05
159	1	T	2474	0.03
159	2	4	2474	0.03
160	1	T	2604	0.05
160	2	6	2604	0.05
161	1	T	2488	0.07
161	2	8	2488	0.07
162	1	T	2462	0.03
162	2	0	2462	0.03
163	1	U	4046	0.09
163	2	W	4046	0.09
164	1	U	4058	0.1
164	2	Y	4058	0.1
165	1	U	4066	0.11
165	2	1	4066	0.11
166	1	U	4046	0.1
166	2	3	4046	0.1
167	1	U	4060	0.09
167	2	5	4060	0.09
168	1	U	3988	0.12
168	2	7	3988	0.12
169	1	V	2470	0.05
169	2	X	2470	0.05
170	1	V	2478	0.07
170	2	Z	2478	0.07
171	1	V	2464	0.05
171	2	2	2464	0.05
172	1	V	2476	0.02
172	2	4	2476	0.02
173	1	V	2602	0.05
173	2	6	2602	0.05
174	1	V	2490	0.08
174	2	8	2490	0.08
175	1	V	2464	0.04
175	2	0	2464	0.04
176	1	W	4180	0.11
176	2	Y	4180	0.11
177	1	W	4042	0.09
177	2	1	4042	0.09
178	1	W	4062	0.1
178	2	3	4062	0.1
179	1	W	4100	0.08
179	2	5	4100	0.08
180	1	W	4020	0.12
180	2	7	4020	0.12
181	1	X	2458	0.05
181	2	Z	2458	0.05
182	1	X	2544	0.03
182	2	2	2544	0.03
183	1	X	2384	0
183	2	4	2384	0
184	1	X	2458	0.06
184	2	6	2458	0.06
185	1	X	2462	0.06
185	2	8	2462	0.06
186	1	X	2528	0.04
186	2	0	2528	0.04
187	1	Y	4064	0.11
187	2	1	4064	0.11
188	1	Y	4094	0.1
188	2	3	4094	0.1
189	1	Y	4104	0.1
189	2	5	4104	0.1
190	1	Y	4048	0.1
190	2	7	4048	0.1
191	1	Z	2456	0.07
191	2	2	2456	0.07
192	1	Z	2378	0
192	2	4	2378	0
193	1	Z	2466	0.08
193	2	6	2466	0.08
194	1	Z	2576	0.08
194	2	8	2576	0.08
195	1	Z	2452	0.06
195	2	0	2452	0.06
196	1	1	4058	0.09
196	2	3	4058	0.09
197	1	1	4070	0.09
197	2	5	4070	0.09
198	1	1	4002	0.12
198	2	7	4002	0.12
199	1	2	2384	0.01
199	2	4	2384	0.01
200	1	2	2458	0.06
200	2	6	2458	0.06
201	1	2	2460	0.07
201	2	8	2460	0.07
202	1	2	2528	0.05
202	2	0	2528	0.05
203	1	3	4092	0.1
203	2	5	4092	0.1
204	1	3	4124	0.12
204	2	7	4124	0.12
205	1	4	2474	0.03
205	2	6	2474	0.03
206	1	4	2380	0.03
206	2	8	2380	0.03
207	1	4	2378	0.01
207	2	0	2378	0.01
208	1	5	4066	0.12
208	2	7	4066	0.12
209	1	6	2476	0.08
209	2	8	2476	0.08
210	1	6	2460	0.04
210	2	0	2460	0.04
211	1	8	2458	0.05
211	2	0	2458	0.05

LS refinement shell

Resolution: 2.82→2.893 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0	0	-
Rwork	0.979	16744	-
obs	-	-	100 %