PDB-5ec5: Crystal structure of lysenin pore

Basic information

• Entry: Database: PDB / ID: 5ec5
• Title: Crystal structure of lysenin pore
• Components: Lysenin
• Keywords: TOXIN / invertebrate cytolysin / nonamer / functional pore / nanopore

Function / homology

Function:

other organism cell membrane / monoatomic ion transport / toxin activity / killing of cells of another organism / defense response to bacterium / extracellular region / membrane

Domain/homology:

Trefoil (Acidic Fibroblast Growth Factor, subunit A) - #50 / Trefoil (Acidic Fibroblast Growth Factor, subunit A) / Trefoil / Mainly Beta

Component:

: / MERCURIBENZOIC ACID / Lysenin

• Biological species: Eisenia fetida (common brandling worm)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 3.1 Å
• Authors: Podobnik, M. / Savory, P. / Rojko, N. / Kisovec, M. / Bruce, M. / Jayasinghe, L. / Anderluh, G.

Funding support

Slovenia, 2items

Organization	Grant number	Country
Slovenian Research Agency	P1-0391	Slovenia
BioStruct-X	FP7/2007-2013	Slovenia

• Citation: Journal: Nat Commun / Year: 2016; Title: Crystal structure of an invertebrate cytolysin pore reveals unique properties and mechanism of assembly.; Authors: Podobnik, M. / Savory, P. / Rojko, N. / Kisovec, M. / Wood, N. / Hambley, R. / Pugh, J. / Wallace, E.J. / McNeill, L. / Bruce, M. / Liko, I. / Allison, T.M. / Mehmood, S. / Yilmaz, N. / Kobayashi, T. / Gilbert, R.J. / Robinson, C.V. / Jayasinghe, L. / Anderluh, G.

History

Deposition	Oct 20, 2015	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	May 18, 2016	Provider: repository / Type: Initial release
Revision 1.1	May 25, 2016	Group: Database references

Assembly

Deposited unit

A: Lysenin

B: Lysenin

C: Lysenin

D: Lysenin

E: Lysenin

F: Lysenin

G: Lysenin

H: Lysenin

I: Lysenin

J: Lysenin

K: Lysenin

L: Lysenin

M: Lysenin

N: Lysenin

O: Lysenin

P: Lysenin

R: Lysenin

S: Lysenin

hetero molecules

Summary:

• 612 kDa, 18 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	611,728	54
Polymers	601,842	18
Non-polymers	9,886	36
Water	1,099	61

1

A: Lysenin

B: Lysenin

C: Lysenin

D: Lysenin

E: Lysenin

F: Lysenin

G: Lysenin

H: Lysenin

I: Lysenin

hetero molecules

Summary:

• defined by author
• 306 kDa, 9 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	305,985	27
Polymers	300,921	9
Non-polymers	5,064	18
Water	162	9

Symmetry operations:

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

2

J: Lysenin

K: Lysenin

L: Lysenin

M: Lysenin

N: Lysenin

O: Lysenin

P: Lysenin

R: Lysenin

S: Lysenin

hetero molecules

Summary:

• defined by author
• 306 kDa, 9 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	305,743	27
Polymers	300,921	9
Non-polymers	4,822	18
Water	162	9

Symmetry operations:

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

Unit cell

Length a, b, c (Å)	192.994, 192.994, 493.202
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	96
Space group name H-M	P43212

Noncrystallographic symmetry (NCS)

NCS domain:

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

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Refine code	Auth asym-ID	Auth seq-ID
1	1	1	1	A	9 - 297
2	1	1	1	B	9 - 297
1	1	2	1	A	8 - 297
2	1	2	1	C	8 - 297
1	1	3	1	A	8 - 297
2	1	3	1	D	8 - 297
1	1	4	1	A	9 - 297
2	1	4	1	E	9 - 297
1	1	5	1	A	8 - 297
2	1	5	1	F	8 - 297
1	1	6	1	A	8 - 297
2	1	6	1	G	8 - 297
1	1	7	1	A	9 - 297
2	1	7	1	H	9 - 297
1	1	8	1	A	9 - 297
2	1	8	1	I	9 - 297
1	1	9	1	A	8 - 297
2	1	9	1	J	8 - 297
1	1	10	1	A	8 - 297
2	1	10	1	K	8 - 297
1	1	11	1	A	9 - 297
2	1	11	1	L	9 - 297
1	1	12	1	A	9 - 296
2	1	12	1	M	9 - 296
1	1	13	1	A	9 - 296
2	1	13	1	N	9 - 296
1	1	14	1	A	9 - 296
2	1	14	1	O	9 - 296
1	1	15	1	A	9 - 296
2	1	15	1	P	9 - 296
1	1	16	1	A	8 - 297
2	1	16	1	R	8 - 297
1	1	17	1	A	9 - 297
2	1	17	1	S	9 - 297
1	1	18	1	B	9 - 297
2	1	18	1	C	9 - 297
1	1	19	1	B	9 - 296
2	1	19	1	D	9 - 296
1	1	20	1	B	9 - 297
2	1	20	1	E	9 - 297
1	1	21	1	B	9 - 297
2	1	21	1	F	9 - 297
1	1	22	1	B	9 - 297
2	1	22	1	G	9 - 297
1	1	23	1	B	9 - 297
2	1	23	1	H	9 - 297
1	1	24	1	B	9 - 297
2	1	24	1	I	9 - 297
1	1	25	1	B	9 - 297
2	1	25	1	J	9 - 297
1	1	26	1	B	9 - 297
2	1	26	1	K	9 - 297
1	1	27	1	B	9 - 297
2	1	27	1	L	9 - 297
1	1	28	1	B	9 - 297
2	1	28	1	M	9 - 297
1	1	29	1	B	9 - 297
2	1	29	1	N	9 - 297
1	1	30	1	B	9 - 297
2	1	30	1	O	9 - 297
1	1	31	1	B	9 - 297
2	1	31	1	P	9 - 297
1	1	32	1	B	9 - 297
2	1	32	1	R	9 - 297
1	1	33	1	B	9 - 297
2	1	33	1	S	9 - 297
1	1	34	1	C	8 - 297
2	1	34	1	D	8 - 297
1	1	35	1	C	9 - 297
2	1	35	1	E	9 - 297
1	1	36	1	C	8 - 297
2	1	36	1	F	8 - 297
1	1	37	1	C	8 - 297
2	1	37	1	G	8 - 297
1	1	38	1	C	9 - 297
2	1	38	1	H	9 - 297
1	1	39	1	C	9 - 297
2	1	39	1	I	9 - 297
1	1	40	1	C	8 - 297
2	1	40	1	J	8 - 297
1	1	41	1	C	8 - 297
2	1	41	1	K	8 - 297
1	1	42	1	C	9 - 297
2	1	42	1	L	9 - 297
1	1	43	1	C	9 - 297
2	1	43	1	M	9 - 297
1	1	44	1	C	9 - 297
2	1	44	1	N	9 - 297
1	1	45	1	C	9 - 297
2	1	45	1	O	9 - 297
1	1	46	1	C	9 - 297
2	1	46	1	P	9 - 297
1	1	47	1	C	8 - 297
2	1	47	1	R	8 - 297
1	1	48	1	C	9 - 297
2	1	48	1	S	9 - 297
1	1	49	1	D	9 - 296
2	1	49	1	E	9 - 296
1	1	50	1	D	8 - 297
2	1	50	1	F	8 - 297
1	1	51	1	D	8 - 297
2	1	51	1	G	8 - 297
1	1	52	1	D	9 - 296
2	1	52	1	H	9 - 296
1	1	53	1	D	9 - 296
2	1	53	1	I	9 - 296
1	1	54	1	D	8 - 297
2	1	54	1	J	8 - 297
1	1	55	1	D	8 - 297
2	1	55	1	K	8 - 297
1	1	56	1	D	9 - 296
2	1	56	1	L	9 - 296
1	1	57	1	D	9 - 297
2	1	57	1	M	9 - 297
1	1	58	1	D	9 - 297
2	1	58	1	N	9 - 297
1	1	59	1	D	9 - 297
2	1	59	1	O	9 - 297
1	1	60	1	D	9 - 297
2	1	60	1	P	9 - 297
1	1	61	1	D	8 - 297
2	1	61	1	R	8 - 297
1	1	62	1	D	9 - 296
2	1	62	1	S	9 - 296
1	1	63	1	E	9 - 297
2	1	63	1	F	9 - 297
1	1	64	1	E	9 - 297
2	1	64	1	G	9 - 297
1	1	65	1	E	9 - 297
2	1	65	1	H	9 - 297
1	1	66	1	E	9 - 297
2	1	66	1	I	9 - 297
1	1	67	1	E	9 - 297
2	1	67	1	J	9 - 297
1	1	68	1	E	9 - 297
2	1	68	1	K	9 - 297
1	1	69	1	E	9 - 297
2	1	69	1	L	9 - 297
1	1	70	1	E	9 - 297
2	1	70	1	M	9 - 297
1	1	71	1	E	9 - 297
2	1	71	1	N	9 - 297
1	1	72	1	E	9 - 297
2	1	72	1	O	9 - 297
1	1	73	1	E	9 - 297
2	1	73	1	P	9 - 297
1	1	74	1	E	9 - 297
2	1	74	1	R	9 - 297
1	1	75	1	E	9 - 297
2	1	75	1	S	9 - 297
1	1	76	1	F	8 - 297
2	1	76	1	G	8 - 297
1	1	77	1	F	9 - 297
2	1	77	1	H	9 - 297
1	1	78	1	F	9 - 296
2	1	78	1	I	9 - 296
1	1	79	1	F	8 - 297
2	1	79	1	J	8 - 297
1	1	80	1	F	8 - 297
2	1	80	1	K	8 - 297
1	1	81	1	F	9 - 297
2	1	81	1	L	9 - 297
1	1	82	1	F	9 - 297
2	1	82	1	M	9 - 297
1	1	83	1	F	9 - 297
2	1	83	1	N	9 - 297
1	1	84	1	F	9 - 297
2	1	84	1	O	9 - 297
1	1	85	1	F	9 - 297
2	1	85	1	P	9 - 297
1	1	86	1	F	8 - 297
2	1	86	1	R	8 - 297
1	1	87	1	F	9 - 297
2	1	87	1	S	9 - 297
1	1	88	1	G	9 - 297
2	1	88	1	H	9 - 297
1	1	89	1	G	9 - 297
2	1	89	1	I	9 - 297
1	1	90	1	G	8 - 297
2	1	90	1	J	8 - 297
1	1	91	1	G	8 - 297
2	1	91	1	K	8 - 297
1	1	92	1	G	9 - 297
2	1	92	1	L	9 - 297
1	1	93	1	G	9 - 296
2	1	93	1	M	9 - 296
1	1	94	1	G	9 - 296
2	1	94	1	N	9 - 296
1	1	95	1	G	9 - 296
2	1	95	1	O	9 - 296
1	1	96	1	G	9 - 296
2	1	96	1	P	9 - 296
1	1	97	1	G	8 - 297
2	1	97	1	R	8 - 297
1	1	98	1	G	9 - 297
2	1	98	1	S	9 - 297
1	1	99	1	H	9 - 297
2	1	99	1	I	9 - 297
1	1	100	1	H	9 - 297
2	1	100	1	J	9 - 297
1	1	101	1	H	9 - 297
2	1	101	1	K	9 - 297
1	1	102	1	H	9 - 297
2	1	102	1	L	9 - 297
1	1	103	1	H	9 - 297
2	1	103	1	M	9 - 297
1	1	104	1	H	9 - 297
2	1	104	1	N	9 - 297
1	1	105	1	H	9 - 297
2	1	105	1	O	9 - 297
1	1	106	1	H	9 - 297
2	1	106	1	P	9 - 297
1	1	107	1	H	9 - 297
2	1	107	1	R	9 - 297
1	1	108	1	H	9 - 297
2	1	108	1	S	9 - 297
1	1	109	1	I	9 - 297
2	1	109	1	J	9 - 297
1	1	110	1	I	9 - 297
2	1	110	1	K	9 - 297
1	1	111	1	I	9 - 297
2	1	111	1	L	9 - 297
1	1	112	1	I	9 - 297
2	1	112	1	M	9 - 297
1	1	113	1	I	9 - 297
2	1	113	1	N	9 - 297
1	1	114	1	I	9 - 297
2	1	114	1	O	9 - 297
1	1	115	1	I	9 - 297
2	1	115	1	P	9 - 297
1	1	116	1	I	9 - 296
2	1	116	1	R	9 - 296
1	1	117	1	I	9 - 297
2	1	117	1	S	9 - 297
1	1	118	1	J	8 - 297
2	1	118	1	K	8 - 297
1	1	119	1	J	9 - 297
2	1	119	1	L	9 - 297
1	1	120	1	J	9 - 296
2	1	120	1	M	9 - 296
1	1	121	1	J	9 - 296
2	1	121	1	N	9 - 296
1	1	122	1	J	9 - 296
2	1	122	1	O	9 - 296
1	1	123	1	J	9 - 296
2	1	123	1	P	9 - 296
1	1	124	1	J	8 - 297
2	1	124	1	R	8 - 297
1	1	125	1	J	9 - 297
2	1	125	1	S	9 - 297
1	1	126	1	K	9 - 297
2	1	126	1	L	9 - 297
1	1	127	1	K	9 - 296
2	1	127	1	M	9 - 296
1	1	128	1	K	9 - 296
2	1	128	1	N	9 - 296
1	1	129	1	K	9 - 296
2	1	129	1	O	9 - 296
1	1	130	1	K	9 - 296
2	1	130	1	P	9 - 296
1	1	131	1	K	8 - 297
2	1	131	1	R	8 - 297
1	1	132	1	K	9 - 297
2	1	132	1	S	9 - 297
1	1	133	1	L	9 - 297
2	1	133	1	M	9 - 297
1	1	134	1	L	9 - 297
2	1	134	1	N	9 - 297
1	1	135	1	L	9 - 297
2	1	135	1	O	9 - 297
1	1	136	1	L	9 - 297
2	1	136	1	P	9 - 297
1	1	137	1	L	9 - 297
2	1	137	1	R	9 - 297
1	1	138	1	L	9 - 297
2	1	138	1	S	9 - 297
1	1	139	1	M	9 - 297
2	1	139	1	N	9 - 297
1	1	140	1	M	9 - 297
2	1	140	1	O	9 - 297
1	1	141	1	M	9 - 297
2	1	141	1	P	9 - 297
1	1	142	1	M	9 - 297
2	1	142	1	R	9 - 297
1	1	143	1	M	9 - 297
2	1	143	1	S	9 - 297
1	1	144	1	N	9 - 297
2	1	144	1	O	9 - 297
1	1	145	1	N	9 - 297
2	1	145	1	P	9 - 297
1	1	146	1	N	9 - 297
2	1	146	1	R	9 - 297
1	1	147	1	N	9 - 297
2	1	147	1	S	9 - 297
1	1	148	1	O	9 - 297
2	1	148	1	P	9 - 297
1	1	149	1	O	9 - 297
2	1	149	1	R	9 - 297
1	1	150	1	O	9 - 297
2	1	150	1	S	9 - 297
1	1	151	1	P	9 - 297
2	1	151	1	R	9 - 297
1	1	152	1	P	9 - 297
2	1	152	1	S	9 - 297
1	1	153	1	R	9 - 297
2	1	153	1	S	9 - 297

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

NCS oper:

ID	Code	Matrix	Vector
1	given	(1), (1), (1)
2	given	(0.765199, 0.643715, -0.010057), (-0.643733, 0.765248, 0.001778), (0.00884, 0.005114, 0.999948)	0.17725, 100.76318, -1.45822
3	given	(1), (1), (1)
4	given	(0.175296, 0.984395, -0.015413), (-0.984478, 0.175405, 0.006038), (0.008648, 0.014116, 0.999863)	64.2013, 178.26367, -1.88009
5	given	(1), (1), (1)
6	given	(-0.497049, 0.867496, -0.01983), (-0.867722, -0.496948, 0.010078), (-0.001112, 0.022216, 0.999753)	163.99892, 197.29517, -0.80962
7	given	(1), (1), (1)
8	given	(-0.939685, 0.341448, -0.020155), (-0.341939, -0.939214, 0.03089), (-0.008382, 0.035919, 0.99932)	253.32277, 143.81924, -0.52498
9	given	(1), (1), (1)
10	given	(-0.93727, -0.348559, -0.005614), (0.347828, -0.936136, 0.051617), (-0.023247, 0.046426, 0.998651)	286.80038, 43.9383, 0.9142
11	given	(1), (1), (1)
12	given	(-0.497031, -0.867579, 0.016304), (0.86744, -0.496288, 0.035318), (-0.02255, 0.031697, 0.999243)	248.67589, -47.3811, 1.53658
13	given	(1), (1), (1)
14	given	(0.177427, -0.983898, 0.021553), (0.984095, 0.177571, 0.004978), (-0.008725, 0.020327, 0.999755)	160.81413, -92.34695, 0.22323
15	given	(1), (1), (1)
16	given	(0.768323, -0.640001, 0.008857), (0.640043, 0.768334, -0.002764), (-0.005037, 0.007792, 0.999957)	64.14939, -74.91327, 0.28377
17	given	(1), (1), (1)
18	given	(-0.807958, 0.58916, -0.009698), (0.589227, 0.807718, -0.02008), (-0.003997, -0.021938, -0.999751)	219.33975, -65.76485, 494.47531
19	given	(1), (1), (1)
20	given	(-0.997653, -0.068257, -0.005507), (-0.068099, 0.997364, -0.025055), (0.007202, -0.024621, -0.999671)	279.77127, 15.60704, 493.07111
21	given	(1), (1), (1)
22	given	(-0.722058, -0.691803, 0.006361), (-0.691562, 0.721488, -0.034589), (0.01934, -0.029374, -0.999381)	272.63776, 118.72429, 491.55161
23	given	(1), (1), (1)
24	given	(-0.110403, -0.993695, 0.019544), (-0.993571, 0.10985, -0.027376), (0.025056, -0.02244, -0.999434)	201.50876, 191.46996, 490.40469
25	given	(1), (1), (1)
26	given	(0.555635, -0.831161, 0.021005), (-0.831218, -0.555885, -0.008359), (0.018624, -0.012815, -0.999744)	100.70286, 200.20744, 490.87912
27	given	(1), (1), (1)
28	given	(0.960527, -0.27804, 0.009038), (-0.278062, -0.960562, 0.00122), (0.008342, -0.003685, -0.999958)	18.15354, 143.48851, 491.82672
29	given	(1), (1), (1)
30	given	(0.914769, 0.403974, -0.001431), (0.403972, -0.91477, -0.001277), (-0.001824, 0.00059, -0.999998)	-9.61145, 47.80233, 492.94073
31	given	(1), (1), (1)
32	given	(0.440935, 0.897504, -0.007982), (0.897475, -0.440992, -0.00806), (-0.010754, -0.00361, -0.999936)	30.60718, -43.88541, 494.35315
33	given	(1), (1), (1)
34	given	(-0.240853, 0.97046, -0.014012), (0.970493, 0.24064, -0.01532), (-0.011496, -0.017289, -0.999784)	121.95084, -88.8158, 495.26227
35	given	(1), (1), (1)
36	given	(0.767941, 0.640484, -0.006836), (-0.6405, 0.767958, -0.000226), (0.005105, 0.004552, 0.999977)	-0.90234, 100.52966, -0.92487
37	given	(1), (1), (1)
38	given	(0.178585, 0.983831, -0.013551), (-0.983918, 0.178616, 0.001082), (0.003485, 0.01314, 0.999908)	63.32853, 179.06519, -1.04861
39	given	(1), (1), (1)
40	given	(-0.498661, 0.866371, -0.027171), (-0.866797, -0.498379, 0.016794), (0.001008, 0.031927, 0.99949)	166.08849, 195.67998, -1.70022
41	given	(1), (1), (1)
42	given	(-0.941245, 0.336492, -0.028834), (-0.337467, -0.940429, 0.041345), (-0.013205, 0.048646, 0.998729)	255.93474, 140.96953, -0.63581
43	given	(1), (1), (1)
44	given	(-0.938973, -0.343987, -0.001401), (0.343615, -0.938133, 0.042845), (-0.016053, 0.039748, 0.999081)	285.53531, 46.58043, 0.22738
45	given	(1), (1), (1)
46	given	(-0.498137, -0.866834, 0.021424), (0.867041, -0.497666, 0.023842), (-0.010005, 0.030452, 0.999486)	247.42934, -44.55957, -0.13699
47	given	(1), (1), (1)
48	given	(0.175663, -0.984299, 0.017266), (0.984378, 0.175836, 0.009055), (-0.011949, 0.015406, 0.99981)	162.11072, -93.32478, 0.83193
49	given	(1), (1), (1)
50	given	(-0.997599, -0.06919, -0.003141), (-0.069082, 0.997253, -0.026711), (0.004981, -0.02643, -0.999638)	279.22736, 16.16279, 493.42648
51	given	(1), (1), (1)
52	given	(-0.719577, -0.694406, 0.003009), (-0.694203, 0.719248, -0.027654), (0.017039, -0.021988, -0.999613)	273.15906, 117.28276, 491.54614
53	given	(1), (1), (1)
54	given	(-0.105872, -0.994195, 0.019189), (-0.993991, 0.105271, -0.029988), (0.027794, -0.022249, -0.999366)	200.85046, 192.38622, 489.91415
55	given	(1), (1), (1)
56	given	(0.555417, -0.831236, 0.023619), (-0.831216, -0.555787, -0.013488), (0.024339, -0.01214, -0.99963)	100.03499, 201.52554, 489.98019
57	given	(1), (1), (1)
58	given	(0.960433, -0.278226, 0.012564), (-0.278272, -0.9605, 0.002013), (0.011507, -0.005429, -0.999919)	17.26841, 143.31944, 491.48508
59	given	(1), (1), (1)
60	given	(0.914026, 0.405643, -0.003063), (0.40565, -0.914027, 0.001761), (-0.002085, -0.002852, -0.999994)	-9.29185, 46.73959, 493.21594
61	given	(1), (1), (1)
62	given	(0.439767, 0.898065, -0.009221), (0.898051, -0.439833, -0.007141), (-0.010469, -0.005141, -0.999932)	31.0178, -44.28672, 494.40356
63	given	(1), (1), (1)
64	given	(-0.240594, 0.970578, -0.009594), (0.970525, 0.240414, -0.01682), (-0.014019, -0.013358, -0.999812)	120.76087, -88.46516, 495.26715
65	given	(1), (1), (1)
66	given	(-0.809364, 0.587239, -0.008989), (0.587246, 0.808962, -0.026893), (-0.008521, -0.027045, -0.999598)	219.45662, -63.84072, 495.27426
67	given	(1), (1), (1)
68	given	(0.767273, 0.641301, -0.004935), (-0.641318, 0.767268, -0.003371), (0.001625, 0.005751, 0.999982)	-1.20251, 101.49214, -0.39604
69	given	(1), (1), (1)
70	given	(0.172078, 0.984753, -0.025498), (-0.985074, 0.172133, -4.5E-5), (0.004345, 0.025126, 0.999675)	67.08739, 180.06239, -1.82166
71	given	(1), (1), (1)
72	given	(-0.50671, 0.861025, -0.043375), (-0.862092, -0.506436, 0.017916), (-0.00654, 0.046471, 0.998898)	171.29698, 195.53809, -1.48918
73	given	(1), (1), (1)
74	given	(-0.941239, 0.336936, -0.023321), (-0.337605, -0.940578, 0.036562), (-0.009616, 0.042287, 0.999059)	254.50531, 142.03291, -0.80366
75	given	(1), (1), (1)
76	given	(-0.937878, -0.346888, 0.007319), (0.346917, -0.937186, 0.036481), (-0.005796, 0.036754, 0.999308)	283.41006, 47.63657, -0.99471
77	given	(1), (1), (1)
78	given	(-0.495717, -0.868391, 0.012706), (0.868381, -0.49538, 0.022665), (-0.013388, 0.022269, 0.999662)	249.33273, -44.47275, 0.68475
79	given	(1), (1), (1)
80	given	(-0.721796, -0.69204, 0.009518), (-0.692003, 0.721386, -0.027095), (0.011885, -0.026144, -0.999588)	271.70352, 116.88846, 492.43524
81	given	(1), (1), (1)
82	given	(-0.107826, -0.994059, 0.014836), (-0.993923, 0.107455, -0.023867), (0.022131, -0.017319, -0.999605)	202.26576, 190.64305, 490.57767
83	given	(1), (1), (1)
84	given	(0.555303, -0.831181, 0.027873), (-0.831174, -0.555806, -0.015136), (0.028073, -0.014762, -0.999497)	98.9037, 201.97157, 489.51913
85	given	(1), (1), (1)
86	given	(0.959052, -0.282405, 0.021623), (-0.282475, -0.959275, 0.000205), (0.020685, -0.006304, -0.999766)	15.3445, 144.44534, 490.1875
87	given	(1), (1), (1)
88	given	(0.915835, 0.401543, 0.003238), (0.401525, -0.915834, 0.005017), (0.00498, -0.003295, -0.999982)	-10.93398, 46.74087, 492.26791
89	given	(1), (1), (1)
90	given	(0.44208, 0.896934, -0.008613), (0.896936, -0.44213, -0.005162), (-0.008438, -0.005443, -0.99995)	30.54129, -44.43354, 494.20276
91	given	(1), (1), (1)
92	given	(-0.237551, 0.971345, -0.007666), (0.971279, 0.237409, -0.015953), (-0.013676, -0.011236, -0.999843)	119.81287, -88.511, 495.1358
93	given	(1), (1), (1)
94	given	(-0.806492, 0.591241, -0.001896), (0.591113, 0.806241, -0.023686), (-0.012476, -0.020223, -0.999718)	217.07805, -64.93533, 495.38879
95	given	(1), (1), (1)
96	given	(-0.997733, -0.067166, 0.004186), (-0.067263, 0.997258, -0.030869), (-0.002102, -0.03108, -0.999515)	277.31125, 17.12138, 494.60455
97	given	(1), (1), (1)
98	given	(0.763804, 0.6452, -0.017902), (-0.645412, 0.763761, -0.010613), (0.006825, 0.019661, 0.999783)	2.00315, 104.06078, -2.02709
99	given	(1), (1), (1)
100	given	(0.164152, 0.985493, -0.043107), (-0.986435, 0.163947, -0.008264), (-0.001077, 0.043879, 0.999036)	72.02298, 182.75632, -2.26438
101	given	(1), (1), (1)
102	given	(-0.505412, 0.861946, -0.040093), (-0.862869, -0.505069, 0.019026), (-0.00385, 0.044211, 0.999015)	170.24141, 195.05125, -1.82459
103	given	(1), (1), (1)
104	given	(-0.942093, 0.334962, -0.016142), (-0.335343, -0.94131, 0.038473), (-0.002307, 0.041658, 0.999129)	252.90816, 141.19225, -1.82627
105	given	(1), (1), (1)
106	given	(-0.937303, -0.3485, -0.003105), (0.348239, -0.93688, 0.031386), (-0.013847, 0.028336, 0.999503)	285.83017, 48.66884, 0.33145
107	given	(1), (1), (1)
108	given	(-0.109819, -0.993677, 0.023367), (-0.993793, 0.109351, -0.020424), (0.01774, -0.025465, -0.999518)	200.21512, 189.66919, 491.43695
109	given	(1), (1), (1)
110	given	(0.554844, -0.831567, 0.02539), (-0.831543, -0.555271, -0.014487), (0.026145, -0.013075, -0.999573)	99.63286, 201.68648, 489.64758
111	given	(1), (1), (1)
112	given	(0.958987, -0.282046, 0.02817), (-0.282172, -0.959364, 0.000527), (0.026876, -0.008454, -0.999603)	13.56731, 144.20728, 489.26373
113	given	(1), (1), (1)
114	given	(0.916984, 0.398639, 0.015099), (0.398554, -0.917107, 0.008362), (0.017181, -0.00165, -0.999851)	-14.12007, 46.34328, 490.29926
115	given	(1), (1), (1)
116	given	(0.445117, 0.89547, -0.002113), (0.895472, -0.445118, 0.000327), (-0.000648, -0.002037, -0.999998)	28.3914, -45.46955, 492.83517
117	given	(1), (1), (1)
118	given	(-0.236157, 0.971703, -0.004726), (0.971619, 0.236062, -0.015211), (-0.013665, -0.008184, -0.999873)	118.71221, -88.77384, 494.91089
119	given	(1), (1), (1)
120	given	(-0.805278, 0.59289, 0.003018), (0.592682, 0.805112, -0.022846), (-0.015975, -0.016609, -0.999734)	215.4529, -65.33282, 495.57236
121	given	(1), (1), (1)
122	given	(-0.997909, -0.063494, 0.012084), (-0.063782, 0.997645, -0.025206), (-0.010455, -0.025924, -0.999609)	275.0303, 15.16534, 495.26114
123	given	(1), (1), (1)
124	given	(-0.722373, -0.691172, 0.02138), (-0.691496, 0.721883, -0.02678), (0.003076, -0.034129, -0.999413)	268.60861, 116.73736, 493.89941
125	given	(1), (1), (1)
126	given	(0.762068, 0.647162, -0.020809), (-0.647464, 0.761959, -0.014451), (0.006504, 0.024486, 0.999679)	2.69451, 105.26134, -2.33158
127	given	(1), (1), (1)
128	given	(0.170889, 0.984629, -0.036089), (-0.985186, 0.17129, 0.008307), (0.014361, 0.034135, 0.999314)	69.77235, 178.04179, -3.77565
129	given	(1), (1), (1)
130	given	(-0.503183, 0.863647, -0.030341), (-0.863991, -0.502027, 0.038586), (0.018093, 0.04563, 0.998795)	167.6823, 190.25145, -4.68186
131	given	(1), (1), (1)
132	given	(-0.940773, 0.338668, -0.015834), (-0.339037, -0.939853, 0.041606), (-0.000791, 0.04451, 0.999009)	252.5616, 140.86549, -2.13123
133	given	(1), (1), (1)
134	given	(0.557652, -0.829721, 0.024234), (-0.829523, -0.558109, -0.020175), (0.030265, -0.008852, -0.999503)	99.5015, 202.97197, 488.89868
135	given	(1), (1), (1)
136	given	(0.960659, -0.276863, 0.021941), (-0.276599, -0.960879, -0.014312), (0.025045, 0.00768, -0.999657)	14.91059, 147.21255, 488.78412
137	given	(1), (1), (1)
138	given	(0.914783, 0.403691, 0.014352), (0.403746, -0.914871, -0.001056), (0.012704, 0.006761, -0.999896)	-13.72483, 47.77768, 490.55106
139	given	(1), (1), (1)
140	given	(0.443278, 0.896384, -0.000662), (0.896378, -0.443277, -0.003504), (-0.003434, 0.000959, -0.999994)	28.28933, -44.81433, 493.11536
141	given	(1), (1), (1)
142	given	(-0.237956, 0.971238, -0.008624), (0.971107, 0.23774, -0.020742), (-0.018095, -0.013311, -0.999748)	120.03117, -87.46052, 495.86429
143	given	(1), (1), (1)
144	given	(-0.807566, 0.589776, -0.000596), (0.589446, 0.807079, -0.034297), (-0.019746, -0.028049, -0.999411)	216.98613, -62.21744, 496.7858
145	given	(1), (1), (1)
146	given	(-0.997707, -0.066898, 0.010247), (-0.06722, 0.99712, -0.035129), (-0.007868, -0.035738, -0.99933)	275.75281, 18.11685, 495.46982
147	given	(1), (1), (1)
148	given	(-0.721083, -0.692595, 0.018732), (-0.692802, 0.720457, -0.031099), (0.008044, -0.035403, -0.999341)	269.28961, 118.04181, 493.24487
149	given	(1), (1), (1)
150	given	(-0.105438, -0.994065, 0.026791), (-0.994152, 0.104738, -0.026301), (0.023338, -0.029407, -0.999295)	198.83914, 191.4431, 490.91254
151	given	(1), (1), (1)
152	given	(0.768284, 0.639563, -0.026443), (-0.639617, 0.768657, 0.007452), (0.025091, 0.011188, 0.999623)	3.99414, 98.81284, -3.89765
153	given	(1), (1), (1)
154	given	(0.176123, 0.983487, -0.041655), (-0.983509, 0.177578, 0.034278), (0.041109, 0.034931, 0.998544)	70.69215, 171.45911, -7.01864
155	given	(1), (1), (1)
156	given	(-0.4974, 0.866912, -0.032511), (-0.867198, -0.495842, 0.04592), (0.023688, 0.051034, 0.998416)	167.3616, 188.83904, -5.51425
157	given	(1), (1), (1)
158	given	(0.962265, -0.270957, 0.025066), (-0.27038, -0.962451, -0.024162), (0.030672, 0.016473, -0.999394)	13.69053, 149.1248, 487.64304
159	given	(1), (1), (1)
160	given	(0.91129, 0.411301, 0.01956), (0.411666, -0.911088, -0.021221), (0.009093, 0.027391, -0.999583)	-14.67624, 51.89224, 490.08841
161	given	(1), (1), (1)
162	given	(0.435732, 0.900062, 0.005113), (0.899995, -0.435608, -0.015964), (-0.012141, 0.011557, -0.99986)	27.92206, -42.37387, 493.89304
163	given	(1), (1), (1)
164	given	(-0.242641, 0.970105, -0.0047), (0.969778, 0.242425, -0.027597), (-0.025633, -0.011254, -0.999608)	119.89413, -85.65226, 496.92615
165	given	(1), (1), (1)
166	given	(-0.810239, 0.5861, 0.00041), (0.585467, 0.809395, -0.045905), (-0.027236, -0.036954, -0.998946)	217.43028, -58.69592, 498.38992
167	given	(1), (1), (1)
168	given	(-0.997187, -0.073374, 0.015318), (-0.074067, 0.995947, -0.051018), (-0.011513, -0.052009, -0.99858)	274.97464, 23.31318, 496.9295
169	given	(1), (1), (1)
170	given	(-0.716793, -0.696869, 0.024098), (-0.697148, 0.715538, -0.04461), (0.013844, -0.048776, -0.998714)	267.73465, 122.51588, 493.2244
171	given	(1), (1), (1)
172	given	(-0.100859, -0.994509, 0.027923), (-0.99435, 0.099829, -0.036088), (0.033103, -0.031405, -0.998958)	198.10382, 194.4198, 489.67935
173	given	(1), (1), (1)
174	given	(0.563523, -0.82552, 0.030958), (-0.825137, -0.56428, -0.027157), (0.039887, -0.010241, -0.999152)	96.87405, 204.67763, 487.75998
175	given	(1), (1), (1)
176	given	(0.765517, 0.642768, -0.028875), (-0.642758, 0.765992, 0.010845), (0.029089, 0.010258, 0.999524)	4.69022, 98.45282, -4.34047
177	given	(1), (1), (1)
178	given	(0.173232, 0.984444, -0.029339), (-0.984412, 0.173992, 0.025688), (0.030394, 0.024432, 0.999239)	67.88451, 173.65674, -5.26835
179	given	(1), (1), (1)
180	given	(0.912775, 0.408341, 0.009961), (0.408446, -0.912685, -0.01332), (0.003652, 0.016226, -0.999862)	-12.48536, 50.19841, 491.43646
181	given	(1), (1), (1)
182	given	(0.436598, 0.89965, 0.003558), (0.899583, -0.436509, -0.014483), (-0.011477, 0.009524, -0.999889)	28.09904, -42.65811, 493.89401
183	given	(1), (1), (1)
184	given	(-0.241157, 0.970426, -0.010791), (0.970335, 0.240909, -0.020338), (-0.017137, -0.015376, -0.999735)	121.12874, -87.61003, 495.94345
185	given	(1), (1), (1)
186	given	(-0.807578, 0.58966, -0.010898), (0.589641, 0.806905, -0.035045), (-0.011871, -0.034727, -0.999326)	219.60606, -62.1192, 496.1669
187	given	(1), (1), (1)
188	given	(-0.997615, -0.068855, 0.004883), (-0.069007, 0.996566, -0.045767), (-0.001715, -0.045995, -0.99894)	277.27463, 21.02485, 495.30859
189	given	(1), (1), (1)
190	given	(-0.718761, -0.694994, 0.019145), (-0.695113, 0.717779, -0.040139), (0.014155, -0.042158, -0.999011)	269.07669, 120.81926, 492.90613
191	given	(1), (1), (1)
192	given	(-0.104162, -0.994313, 0.022179), (-0.994184, 0.103484, -0.029814), (0.02735, -0.025155, -0.999309)	199.8483, 192.424, 490.18585
193	given	(1), (1), (1)
194	given	(0.55937, -0.828689, 0.019476), (-0.828433, -0.559692, -0.021072), (0.028363, -0.004347, -0.999588)	100.3581, 203.16066, 488.96802
195	given	(1), (1), (1)
196	given	(0.961744, -0.273475, 0.01614), (-0.2733, -0.961851, -0.012248), (0.018873, 0.007368, -0.999795)	15.95645, 146.26698, 489.80109
197	given	(1), (1), (1)
198	given	(0.766298, 0.642409, -0.009863), (-0.642318, 0.766359, 0.011059), (0.014662, -0.002139, 0.99989)	-0.00498, 98.20607, -1.93083
199	given	(1), (1), (1)
200	given	(0.436642, 0.899544, -0.012842), (0.899441, -0.4368, -0.014553), (-0.018701, -0.005196, -0.999812)	32.24633, -42.74747, 495.54501
201	given	(1), (1), (1)
202	given	(-0.243941, 0.969645, -0.016765), (0.969677, 0.243612, -0.019483), (-0.014808, -0.021009, -0.99967)	122.9845, -87.8166, 495.84601
203	given	(1), (1), (1)
204	given	(-0.808877, 0.587471, -0.024419), (0.587978, 0.808215, -0.032703), (0.000524, -0.04081, -0.999167)	223.3372, -62.55288, 494.64099
206	given	(1), (1), (1)
207	given	(-0.997576, -0.06801, -0.014739), (-0.067297, 0.996742, -0.04445), (0.017714, -0.04335, -0.998903)	282.24228, 20.33462, 492.35547
208	given	(1), (1), (1)
209	given	(-0.719619, -0.694356, 0.00417), (-0.693858, 0.718847, -0.042654), (0.026619, -0.033588, -0.999081)	272.9744, 121.10504, 490.67255
210	given	(1), (1), (1)
211	given	(-0.103305, -0.994579, 0.01184), (-0.994269, 0.102929, -0.028899), (0.027524, -0.014757, -0.999512)	202.40175, 192.20667, 489.62482
212	given	(1), (1), (1)
213	given	(0.559932, -0.828508, 0.007106), (-0.828302, -0.559956, -0.019112), (0.019814, 0.004816, -0.999792)	103.40138, 202.57297, 489.62817
214	given	(1), (1), (1)
215	given	(0.961541, -0.274661, -0.000704), (-0.274644, -0.961446, -0.01385), (0.003127, 0.013511, -0.999904)	20.29459, 146.74086, 491.45892
216	given	(1), (1), (1)
217	given	(0.912423, 0.409152, -0.008842), (0.409075, -0.912453, -0.009261), (-0.011857, 0.004833, -0.999918)	-7.73898, 48.92838, 494.09808
218	given	(1), (1), (1)
219	given	(-0.243422, 0.969802, -0.015186), (0.969832, 0.243159, -0.017298), (-0.013084, -0.018938, -0.999735)	122.5565, -88.35737, 495.54819
220	given	(1), (1), (1)
221	given	(-0.81001, 0.586223, -0.015021), (0.586413, 0.809669, -0.023576), (-0.001659, -0.027905, -0.999609)	221.04266, -64.60844, 494.45001
222	given	(1), (1), (1)
223	given	(-0.997497, -0.069611, -0.012403), (-0.069086, 0.99686, -0.03869), (0.015058, -0.037737, -0.999174)	281.69931, 19.24576, 492.52957
224	given	(1), (1), (1)
225	given	(-0.720912, -0.693022, 0.002587), (-0.692507, 0.720222, -0.04141), (0.026834, -0.031645, -0.999139)	273.55212, 120.59566, 490.58203
226	given	(1), (1), (1)
227	given	(-0.105353, -0.994307, 0.015942), (-0.994094, 0.104883, -0.027865), (0.026034, -0.018783, -0.999485)	201.69484, 191.85922, 490.11111
228	given	(1), (1), (1)
229	given	(0.559925, -0.828442, 0.012957), (-0.828358, -0.560062, -0.012395), (0.017526, -0.003792, -0.999839)	101.92921, 201.01085, 490.54688
230	given	(1), (1), (1)
231	given	(0.961416, -0.27508, 0.003036), (-0.27505, -0.961397, -0.00796), (0.005108, 0.006818, -0.999964)	19.40988, 145.35703, 491.64017
232	given	(1), (1), (1)
233	given	(0.913263, 0.407322, -0.006288), (0.407263, -0.913268, -0.008915), (-0.009374, 0.005581, -0.999941)	-8.39067, 49.16995, 493.67032
234	given	(1), (1), (1)
235	given	(0.436217, 0.899707, -0.015528), (0.899692, -0.436394, -0.010693), (-0.016397, -0.009306, -0.999822)	33.01255, -43.7837, 495.51321
236	given	(1), (1), (1)
237	given	(0.765921, 0.642904, -0.006324), (-0.642924, 0.765929, -0.001557), (0.003843, 0.005258, 0.999979)	-0.87362, 101.35936, -0.81643
238	given	(1), (1), (1)
239	given	(0.175739, 0.984207, -0.021284), (-0.984436, 0.175732, -0.002186), (0.001589, 0.021337, 0.999771)	65.5992, 180.46194, -1.30131
240	given	(1), (1), (1)
241	given	(-0.496314, 0.867693, -0.027951), (-0.868134, -0.496202, 0.011322), (-0.004045, 0.029884, 0.999545)	165.99579, 197.35997, -0.92083
242	given	(1), (1), (1)
243	given	(-0.938768, 0.344082, -0.017925), (-0.344471, -0.938393, 0.027554), (-0.007339, 0.032041, 0.99946)	252.58981, 145.01823, -0.59166
244	given	(1), (1), (1)
245	given	(-0.939957, -0.341283, -0.002609), (0.341079, -0.93961, 0.028237), (-0.012088, 0.025652, 0.999598)	285.86444, 50.55634, 0.40079
246	given	(1), (1), (1)
247	given	(-0.501093, -0.865382, 0.004376), (0.865261, -0.500921, 0.020057), (-0.015165, 0.013837, 0.999789)	251.91667, -43.11729, 1.47652
248	given	(1), (1), (1)
249	given	(0.172792, -0.98494, 0.00599), (0.98489, 0.172848, 0.010705), (-0.011579, 0.00405, 0.999925)	165.27213, -93.52564, 1.49194
250	given	(1), (1), (1)
251	given	(0.766574, -0.642123, 0.00651), (0.642129, 0.766595, 0.001291), (-0.00582, 0.00319, 0.999978)	65.02232, -76.0053, 0.62651
252	given	(1), (1), (1)
253	given	(0.767543, 0.640902, -0.01109), (-0.640995, 0.767475, -0.010366), (0.001868, 0.015065, 0.999885)	0.06172, 103.38969, -1.01074
254	given	(1), (1), (1)
255	given	(0.177921, 0.983732, -0.024818), (-0.984045, 0.177877, -0.003996), (0.000484, 0.025133, 0.999684)	66.08846, 180.80136, -1.31326
256	given	(1), (1), (1)
257	given	(-0.497656, 0.866936, -0.027573), (-0.867374, -0.497434, 0.014885), (-0.000812, 0.031324, 0.999509)	166.06889, 196.37659, -1.45405
258	given	(1), (1), (1)
259	given	(-0.939294, 0.342726, -0.016282), (-0.343048, -0.938978, 0.025249), (-0.006635, 0.029302, 0.999549)	252.2859, 145.41765, -0.52436
260	given	(1), (1), (1)
261	given	(-0.940127, -0.340777, -0.005669), (0.340563, -0.939928, 0.02348), (-0.013329, 0.020143, 0.999708)	286.50507, 51.84782, 0.91418
262	given	(1), (1), (1)
263	given	(-0.50095, -0.865475, 0.001508), (0.865364, -0.500856, 0.017002), (-0.01396, 0.009822, 0.999854)	252.57375, -42.34972, 1.54607
264	given	(1), (1), (1)
265	given	(0.174269, -0.984666, 0.007982), (0.984632, 0.174346, 0.010178), (-0.011414, 0.006085, 0.999916)	164.51338, -93.40614, 1.27475
266	given	(1), (1), (1)
267	given	(0.767244, 0.641192, -0.014466), (-0.641297, 0.767283, -0.003824), (0.008648, 0.012212, 0.999888)	1.02614, 101.71766, -1.82421
268	given	(1), (1), (1)
269	given	(0.173948, 0.984337, -0.028702), (-0.984661, 0.17426, 0.008749), (0.013614, 0.026739, 0.99955)	67.78592, 177.77383, -3.22913
270	given	(1), (1), (1)
271	given	(-0.501153, 0.864943, -0.026818), (-0.865325, -0.500623, 0.024269), (0.007566, 0.035369, 0.999346)	166.67287, 193.83818, -2.79137
272	given	(1), (1), (1)
273	given	(-0.939987, 0.340776, -0.017236), (-0.341156, -0.939545, 0.029458), (-0.006155, 0.03357, 0.999417)	252.84406, 144.02797, -0.7511
274	given	(1), (1), (1)
275	given	(-0.939263, -0.343101, -0.00816), (0.342741, -0.938974, 0.029276), (-0.017707, 0.024701, 0.999538)	287.31049, 49.98693, 1.29946
276	given	(1), (1), (1)
277	given	(-0.497535, -0.867443, 0.001188), (0.867117, -0.49731, 0.028122), (-0.023804, 0.015022, 0.999604)	252.46005, -45.62392, 2.53833
278	given	(1), (1), (1)
279	given	(0.764982, 0.643769, -0.019083), (-0.643877, 0.765129, 0.000647), (0.015018, 0.011792, 0.999818)	2.46709, 101.12187, -2.68663
280	given	(1), (1), (1)
281	given	(0.170452, 0.984989, -0.02726), (-0.985201, 0.170865, 0.013589), (0.018043, 0.02454, 0.999536)	67.94796, 176.89594, -3.69034
282	given	(1), (1), (1)
283	given	(-0.502431, 0.864295, -0.023614), (-0.864574, -0.501945, 0.023738), (0.008664, 0.032342, 0.999439)	166.11407, 193.94476, -2.73083
284	given	(1), (1), (1)
285	given	(-0.940667, 0.338947, -0.016124), (-0.339291, -0.940216, 0.029577), (-0.005135, 0.033293, 0.999432)	252.80139, 143.85294, -0.85719
286	given	(1), (1), (1)
287	given	(-0.937952, -0.346665, -0.00827), (0.346199, -0.937518, 0.034717), (-0.019789, 0.0297, 0.999363)	287.38513, 48.14719, 1.26239
288	given	(1), (1), (1)
289	given	(0.765015, 0.643847, -0.014596), (-0.643857, 0.765132, 0.004641), (0.014156, 0.005847, 0.999883)	1.28823, 100.11702, -2.20488
290	given	(1), (1), (1)
291	given	(0.172462, 0.984845, -0.01834), (-0.984857, 0.172739, 0.014748), (0.017693, 0.015519, 0.999723)	65.41969, 176.3709, -3.10731
292	given	(1), (1), (1)
293	given	(-0.501308, 0.865111, -0.016503), (-0.865177, -0.500887, 0.024104), (0.012587, 0.026362, 0.999573)	164.06946, 193.8553, -2.93113
294	given	(1), (1), (1)
295	given	(-0.940758, 0.338796, -0.013833), (-0.339073, -0.940178, 0.033072), (-0.0018, 0.035803, 0.999357)	252.18102, 142.91342, -1.51448
296	given	(1), (1), (1)
297	given	(0.766299, 0.642415, -0.009379), (-0.642396, 0.766354, 0.005324), (0.010608, 0.001945, 0.999942)	-0.0466, 99.6276, -1.48533
298	given	(1), (1), (1)
299	given	(0.173864, 0.984675, -0.013658), (-0.984637, 0.174051, 0.014009), (0.016172, 0.011012, 0.999809)	64.05852, 176.41481, -2.67138
300	given	(1), (1), (1)
301	given	(-0.501305, 0.865096, -0.017403), (-0.865203, -0.500912, 0.022602), (0.010835, 0.026388, 0.999593)	164.28844, 194.18668, -2.81911
302	given	(1), (1), (1)
303	given	(0.76597, 0.642817, -0.008703), (-0.642815, 0.766014, 0.003488), (0.008908, 0.002923, 0.999956)	-0.26098, 100.13169, -1.3491
304	given	(1), (1), (1)
305	given	(0.171837, 0.984977, -0.017098), (-0.985069, 0.171986, 0.007693), (0.010518, 0.015521, 0.999824)	65.12219, 178.13622, -2.32244
306	given	(1), (1), (1)
307	given	(0.764944, 0.644032, -0.009155), (-0.644072, 0.764962, -0.00214), (0.005625, 0.007534, 0.999956)	-0.0644, 101.76698, -1.27344

Components

#1: Protein

A B C D E F G H I J K L M N O P R S
Lysenin / efL1

Details:

Mass: 33435.676 Da / Num. of mol.: 18 / Mutation: E84Q/E85K/E92Q/E97S/D126G
Source method: isolated from a genetically manipulated source
Details: protomer of the nonameric pore / Source: (gene. exp.) Eisenia fetida (common brandling worm)
Production host: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria)
References: UniProt: O18423

#2: Chemical

A-301 A-302 B-301 B-302 C-301 D-301 E-301 F-302 G-301 H-301 H-302 I-302 K-301 K-302 L-301 L-302 M-301 M-302 O-301 P-302 ...
ChemComp-MBO / MERCURIBENZOIC ACID

Details:

Mass: 321.703 Da / Num. of mol.: 22 / Source method: obtained synthetically / Formula: C₇H₅HgO₂

#3: Chemical

C-302 D-302 E-302 F-301 G-302 I-301 J-301 J-302 N-301 N-302 O-302 P-301 R-302 S-302
ChemComp-HG / MERCURY (II) ION / Mercury (element)

Details:

Mass: 200.590 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: Hg

#4: Water

ChemComp-HOH / water / Water

Details:

Mass: 18.015 Da / Num. of mol.: 61 / Source method: isolated from a natural source / Formula: H₂O

Experimental details

Experiment

• Experiment: Method: X-RAY DIFFRACTION

Sample preparation

• Crystal: Density Matthews: 3.82 ų/Da / Density % sol: 67.82 % / Description: thick plates
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5 / Details: PEG 400, magnesium chloride, Hepes

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: ELETTRA / Beamline: 5.2R / Wavelength: 1 Å
• Detector: Type: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Mar 10, 2015
• Radiation: Monochromator: Double Crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1 Å / Relative weight: 1
• Reflection: Resolution: 3.1→50 Å / Num. obs: 160505 / % possible obs: 99.9 % / Redundancy: 8.1 % / R_sym value: 0.2 / Net I/σ(I): 8.9
• Reflection shell: Resolution: 3.1→3.29 Å / Redundancy: 8.3 % / Mean I/σ(I) obs: 2.3 / % possible all: 99.7

Processing

Software

Name	Version	Classification
REFMAC	5.8.0103	refinement
XDS	VERSION November 3, 2014	data reduction
XDS	VERSION November 3, 2014	data scaling
PHENIX	1.9-1692	phasing

Refinement

Method to determine structure: SAD / Resolution: 3.1→49.1 Å / Cor.coef. F_o:F_c: 0.91 / Cor.coef. F_o:F_c free: 0.882 / SU B: 19.229 / SU ML: 0.326 / Cross valid method: THROUGHOUT / ESU R Free: 0.412 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.25787	8448	5 %	RANDOM
Rwork	0.2144	-	-	-
obs	0.21658	160505	99.91 %	-

• Solvent computation: Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 57.382 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	3.04 Å2	0 Å2	0 Å2
2-	-	3.04 Å2	0 Å2
3-	-	-	-6.08 Å2

Refinement step

Cycle: 1 / Resolution: 3.1→49.1 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	40953	0	234	61	41248

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.019	42071
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.474	1.941	56969
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.725	5	5124
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.395	23.81	1845
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	21.067	15	7308
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.914	15	234
X-RAY DIFFRACTION	r_chiral_restr	0.11	0.2	6299
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.021	31476
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	2.749	5.576	20580
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	4.663	8.356	25676
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	3.433	5.835	21491
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined	8.561	46.517	59005
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

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

Ens-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	B	452	TIGHT POSITIONAL	0.16	0.21
1	B	442	TIGHT POSITIONAL	0.14	0.21
1	B	450	TIGHT POSITIONAL	0.14	0.21
1	B	450	TIGHT POSITIONAL	0.15	0.21
1	B	450	TIGHT POSITIONAL	0.15	0.21
1	B	450	TIGHT POSITIONAL	0.14	0.21
1	B	441	TIGHT POSITIONAL	0.13	0.21
1	B	441	TIGHT POSITIONAL	0.13	0.21
1	B	444	TIGHT POSITIONAL	0.13	0.21
1	B	440	TIGHT POSITIONAL	0.17	0.21
1	B	444	TIGHT THERMAL	5.1	2.06
2	C	441	TIGHT POSITIONAL	0.18	0.21
2	C	440	TIGHT POSITIONAL	0.17	0.21
2	C	444	TIGHT POSITIONAL	0.18	0.21
2	C	441	TIGHT POSITIONAL	0.2	0.21
2	C	440	TIGHT POSITIONAL	0.15	0.21
2	C	444	TIGHT POSITIONAL	0.15	0.21
2	C	444	TIGHT POSITIONAL	0.15	0.21
2	C	442	TIGHT POSITIONAL	0.25	0.21
2	C	444	TIGHT POSITIONAL	0.12	0.21
2	C	444	TIGHT POSITIONAL	0.13	0.21
2	C	446	TIGHT THERMAL	6.27	2.06
3	D	444	TIGHT POSITIONAL	0.13	0.21
3	D	444	TIGHT POSITIONAL	0.13	0.21
3	D	440	TIGHT POSITIONAL	0.12	0.21
3	D	441	TIGHT POSITIONAL	0.16	0.21
3	D	442	TIGHT POSITIONAL	0.13	0.21
3	D	441	TIGHT POSITIONAL	0.18	0.21
3	D	441	TIGHT POSITIONAL	0.21	0.21
3	D	446	TIGHT POSITIONAL	0.16	0.21
3	D	441	TIGHT POSITIONAL	0.15	0.21
3	D	440	TIGHT POSITIONAL	0.17	0.21
3	D	442	TIGHT THERMAL	4.22	2.06
4	E	446	TIGHT POSITIONAL	0.15	0.21
4	E	446	TIGHT POSITIONAL	0.12	0.21
4	E	442	TIGHT POSITIONAL	0.2	0.21
4	E	445	TIGHT POSITIONAL	0.13	0.21
4	E	445	TIGHT POSITIONAL	0.14	0.21
4	E	445	TIGHT POSITIONAL	0.11	0.21
4	E	445	TIGHT POSITIONAL	0.12	0.21
4	E	441	TIGHT POSITIONAL	0.12	0.21
4	E	441	TIGHT POSITIONAL	0.13	0.21
4	E	440	TIGHT POSITIONAL	0.15	0.21
4	E	441	TIGHT THERMAL	4.5	2.06
5	F	441	TIGHT POSITIONAL	0.22	0.21
5	F	442	TIGHT POSITIONAL	0.2	0.21
5	F	440	TIGHT POSITIONAL	0.14	0.21
5	F	439	TIGHT POSITIONAL	0.13	0.21
5	F	442	TIGHT POSITIONAL	0.12	0.21
5	F	442	TIGHT POSITIONAL	0.12	0.21
5	F	440	TIGHT POSITIONAL	0.15	0.21
5	F	441	TIGHT POSITIONAL	0.14	0.21
5	F	441	TIGHT POSITIONAL	0.11	0.21
5	F	441	TIGHT POSITIONAL	0.12	0.21
5	F	441	TIGHT THERMAL	5.97	2.06
6	G	441	TIGHT POSITIONAL	0.14	0.21
6	G	441	TIGHT POSITIONAL	0.15	0.21
6	G	440	TIGHT POSITIONAL	0.13	0.21
6	G	440	TIGHT POSITIONAL	0.16	0.21
6	G	441	TIGHT POSITIONAL	0.22	0.21
6	G	441	TIGHT POSITIONAL	0.2	0.21
6	G	440	TIGHT POSITIONAL	0.15	0.21
6	G	441	TIGHT POSITIONAL	0.14	0.21
6	G	441	TIGHT POSITIONAL	0.18	0.21
6	G	441	TIGHT POSITIONAL	0.18	0.21
6	G	452	TIGHT THERMAL	5.29	2.06
7	H	441	TIGHT POSITIONAL	0.14	0.21
7	H	441	TIGHT POSITIONAL	0.13	0.21
7	H	441	TIGHT POSITIONAL	0.17	0.21
7	H	441	TIGHT POSITIONAL	0.16	0.21
7	H	440	TIGHT POSITIONAL	0.15	0.21
7	H	441	TIGHT POSITIONAL	0.15	0.21
7	H	441	TIGHT POSITIONAL	0.22	0.21
7	H	440	TIGHT POSITIONAL	0.26	0.21
7	H	439	TIGHT POSITIONAL	0.21	0.21
7	H	441	TIGHT POSITIONAL	0.21	0.21
7	H	441	TIGHT THERMAL	5.54	2.06
8	I	441	TIGHT POSITIONAL	0.23	0.21
8	I	440	TIGHT POSITIONAL	0.2	0.21
8	I	440	TIGHT POSITIONAL	0.17	0.21
8	I	440	TIGHT POSITIONAL	0.19	0.21
8	I	440	TIGHT POSITIONAL	0.22	0.21
8	I	440	TIGHT POSITIONAL	0.18	0.21
8	I	441	TIGHT POSITIONAL	0.15	0.21
8	I	440	TIGHT POSITIONAL	0.18	0.21
8	I	441	TIGHT POSITIONAL	0.2	0.21
8	I	440	TIGHT POSITIONAL	0.25	0.21
8	I	440	TIGHT THERMAL	4.55	2.06
9	J	452	TIGHT POSITIONAL	0.22	0.21
9	J	452	TIGHT POSITIONAL	0.18	0.21
9	J	442	TIGHT POSITIONAL	0.16	0.21
9	J	450	TIGHT POSITIONAL	0.2	0.21
9	J	450	TIGHT POSITIONAL	0.21	0.21
9	J	450	TIGHT POSITIONAL	0.17	0.21
9	J	450	TIGHT POSITIONAL	0.18	0.21
9	J	441	TIGHT POSITIONAL	0.18	0.21
9	J	441	TIGHT POSITIONAL	0.19	0.21
9	J	440	TIGHT POSITIONAL	0.17	0.21
9	J	452	TIGHT THERMAL	4.05	2.06
10	K	441	TIGHT POSITIONAL	0.16	0.21
10	K	441	TIGHT POSITIONAL	0.13	0.21
10	K	441	TIGHT POSITIONAL	0.17	0.21
10	K	441	TIGHT POSITIONAL	0.18	0.21
10	K	441	TIGHT POSITIONAL	0.16	0.21
10	K	441	TIGHT POSITIONAL	0.15	0.21
10	K	441	TIGHT POSITIONAL	0.18	0.21
10	K	440	TIGHT POSITIONAL	0.19	0.21
10	K	441	TIGHT POSITIONAL	0.18	0.21
10	K	440	TIGHT POSITIONAL	0.13	0.21
10	K	452	TIGHT THERMAL	4.4	2.06
11	L	440	TIGHT POSITIONAL	0.16	0.21
11	L	440	TIGHT POSITIONAL	0.19	0.21
11	L	440	TIGHT POSITIONAL	0.15	0.21
11	L	440	TIGHT POSITIONAL	0.12	0.21
11	L	440	TIGHT POSITIONAL	0.16	0.21
11	L	440	TIGHT POSITIONAL	0.17	0.21
11	L	439	TIGHT POSITIONAL	0.16	0.21
11	L	440	TIGHT POSITIONAL	0.15	0.21
11	L	452	TIGHT POSITIONAL	0.15	0.21
11	L	442	TIGHT POSITIONAL	0.16	0.21
11	L	442	TIGHT THERMAL	4.6	2.06
12	M	450	TIGHT POSITIONAL	0.15	0.21
12	M	450	TIGHT POSITIONAL	0.13	0.21
12	M	450	TIGHT POSITIONAL	0.16	0.21
12	M	450	TIGHT POSITIONAL	0.15	0.21
12	M	441	TIGHT POSITIONAL	0.15	0.21
12	M	441	TIGHT POSITIONAL	0.14	0.21
12	M	442	TIGHT POSITIONAL	0.15	0.21
12	M	450	TIGHT POSITIONAL	0.16	0.21
12	M	450	TIGHT POSITIONAL	0.15	0.21
12	M	450	TIGHT POSITIONAL	0.12	0.21
12	M	450	TIGHT THERMAL	4.23	2.06
13	N	450	TIGHT POSITIONAL	0.15	0.21
13	N	441	TIGHT POSITIONAL	0.15	0.21
13	N	441	TIGHT POSITIONAL	0.15	0.21
13	N	442	TIGHT POSITIONAL	0.14	0.21
13	N	442	TIGHT POSITIONAL	0.15	0.21
13	N	442	TIGHT POSITIONAL	0.14	0.21
13	N	442	TIGHT POSITIONAL	0.13	0.21
13	N	440	TIGHT POSITIONAL	0.13	0.21
13	N	441	TIGHT POSITIONAL	0.14	0.21
13	N	451	TIGHT POSITIONAL	0.12	0.21
13	N	450	TIGHT THERMAL	6.12	2.06
14	O	451	TIGHT POSITIONAL	0.14	0.21
14	O	451	TIGHT POSITIONAL	0.12	0.21
14	O	440	TIGHT POSITIONAL	0.11	0.21
14	O	441	TIGHT POSITIONAL	0.12	0.21
14	O	451	TIGHT POSITIONAL	0.13	0.21
14	O	451	TIGHT POSITIONAL	0.13	0.21
14	O	440	TIGHT POSITIONAL	0.13	0.21
14	O	441	TIGHT POSITIONAL	0.12	0.21
14	O	451	TIGHT POSITIONAL	0.13	0.21
14	O	440	TIGHT POSITIONAL	0.13	0.21
14	O	450	TIGHT THERMAL	6.86	2.06
15	P	441	TIGHT POSITIONAL	0.13	0.21
15	P	440	TIGHT POSITIONAL	0.1	0.21
15	P	441	TIGHT POSITIONAL	0.13	0.21
15	P	440	TIGHT POSITIONAL	0.12	0.21
15	P	450	TIGHT THERMAL	7.23	2.06
16	R	441	TIGHT THERMAL	5.47	2.06
17	S	441	TIGHT THERMAL	4.94	2.06
18	C	444	TIGHT THERMAL	5.12	2.06
19	D	440	TIGHT THERMAL	4.79	2.06
20	E	441	TIGHT THERMAL	6.13	2.06
21	F	440	TIGHT THERMAL	7.39	2.06
22	G	444	TIGHT THERMAL	7.67	2.06
23	H	441	TIGHT THERMAL	7.36	2.06
24	I	440	TIGHT THERMAL	6.31	2.06
25	J	444	TIGHT THERMAL	4.87	2.06
26	K	444	TIGHT THERMAL	6.18	2.06
27	L	442	TIGHT THERMAL	6.56	2.06
28	M	444	TIGHT THERMAL	5.25	2.06
29	N	444	TIGHT THERMAL	5.27	2.06
30	O	444	TIGHT THERMAL	6.01	2.06
31	P	444	TIGHT THERMAL	5.41	2.06
32	R	440	TIGHT THERMAL	4.35	2.06
33	S	441	TIGHT THERMAL	4.46	2.06
34	D	442	TIGHT THERMAL	5.6	2.06
35	E	441	TIGHT THERMAL	7.91	2.06
36	F	441	TIGHT THERMAL	9.15	2.06
37	G	446	TIGHT THERMAL	8.8	2.06
38	H	441	TIGHT THERMAL	8.81	2.06
39	I	440	TIGHT THERMAL	7.91	2.06
40	J	446	TIGHT THERMAL	5.23	2.06
41	K	446	TIGHT THERMAL	7.51	2.06
42	L	442	TIGHT THERMAL	7.84	2.06
43	M	445	TIGHT THERMAL	5.93	2.06
44	N	445	TIGHT THERMAL	4.87	2.06
45	O	445	TIGHT THERMAL	4.57	2.06
46	P	445	TIGHT THERMAL	4.49	2.06
47	R	441	TIGHT THERMAL	4.63	2.06
48	S	441	TIGHT THERMAL	4.55	2.06
49	E	440	TIGHT THERMAL	4.88	2.06
50	F	441	TIGHT THERMAL	6.54	2.06
51	G	442	TIGHT THERMAL	6.25	2.06
52	H	440	TIGHT THERMAL	5.84	2.06
53	I	439	TIGHT THERMAL	4.91	2.06
54	J	442	TIGHT THERMAL	4.37	2.06
55	K	442	TIGHT THERMAL	4.98	2.06
56	L	440	TIGHT THERMAL	5.34	2.06
57	M	441	TIGHT THERMAL	4.29	2.06
58	N	441	TIGHT THERMAL	5.17	2.06
59	O	441	TIGHT THERMAL	5.77	2.06
60	P	441	TIGHT THERMAL	6.62	2.06
61	R	441	TIGHT THERMAL	5.17	2.06
62	S	440	TIGHT THERMAL	4.71	2.06
63	F	440	TIGHT THERMAL	4.46	2.06
64	G	441	TIGHT THERMAL	4.74	2.06
65	H	441	TIGHT THERMAL	4.3	2.06
66	I	440	TIGHT THERMAL	4.11	2.06
67	J	441	TIGHT THERMAL	5.49	2.06
68	K	441	TIGHT THERMAL	4.19	2.06
69	L	441	TIGHT THERMAL	4.32	2.06
70	M	441	TIGHT THERMAL	4.81	2.06
71	N	441	TIGHT THERMAL	6.86	2.06
72	O	441	TIGHT THERMAL	8.1	2.06
73	P	441	TIGHT THERMAL	8.53	2.06
74	R	440	TIGHT THERMAL	6.8	2.06
75	S	441	TIGHT THERMAL	6.21	2.06
76	G	441	TIGHT THERMAL	4.81	2.06
77	H	440	TIGHT THERMAL	5.16	2.06
78	I	439	TIGHT THERMAL	4.94	2.06
79	J	441	TIGHT THERMAL	6.9	2.06
80	K	441	TIGHT THERMAL	5.17	2.06
81	L	440	TIGHT THERMAL	4.89	2.06
82	M	440	TIGHT THERMAL	6.4	2.06
83	N	440	TIGHT THERMAL	7.94	2.06
84	O	440	TIGHT THERMAL	9.46	2.06
85	P	440	TIGHT THERMAL	9.54	2.06
86	R	441	TIGHT THERMAL	8.01	2.06
87	S	440	TIGHT THERMAL	7.97	2.06
88	H	441	TIGHT THERMAL	4.16	2.06
89	I	440	TIGHT THERMAL	4.91	2.06
90	J	452	TIGHT THERMAL	6.59	2.06
91	K	452	TIGHT THERMAL	4.7	2.06
92	L	442	TIGHT THERMAL	4.1	2.06
93	M	450	TIGHT THERMAL	6.04	2.06
94	N	450	TIGHT THERMAL	8.27	2.06
95	O	450	TIGHT THERMAL	9.31	2.06
96	P	450	TIGHT THERMAL	9.56	2.06
97	R	441	TIGHT THERMAL	7.92	2.06
98	S	441	TIGHT THERMAL	7.51	2.06
99	I	440	TIGHT THERMAL	4.28	2.06
100	J	441	TIGHT THERMAL	6.48	2.06
101	K	441	TIGHT THERMAL	4.39	2.06
102	L	441	TIGHT THERMAL	4.07	2.06
103	M	441	TIGHT THERMAL	5.68	2.06
104	N	441	TIGHT THERMAL	8.04	2.06
105	O	441	TIGHT THERMAL	9.1	2.06
106	P	441	TIGHT THERMAL	9.53	2.06
107	R	440	TIGHT THERMAL	7.82	2.06
108	S	441	TIGHT THERMAL	7.43	2.06
109	J	440	TIGHT THERMAL	5.21	2.06
110	K	440	TIGHT THERMAL	4.02	2.06
111	L	440	TIGHT THERMAL	4.54	2.06
112	M	440	TIGHT THERMAL	4.99	2.06
113	N	440	TIGHT THERMAL	6.85	2.06
114	O	440	TIGHT THERMAL	8.04	2.06
115	P	440	TIGHT THERMAL	8.56	2.06
116	R	439	TIGHT THERMAL	7.04	2.06
117	S	440	TIGHT THERMAL	6.34	2.06
118	K	452	TIGHT THERMAL	5.02	2.06
119	L	442	TIGHT THERMAL	5.81	2.06
120	M	450	TIGHT THERMAL	4.64	2.06
121	N	450	TIGHT THERMAL	5.01	2.06
122	O	450	TIGHT THERMAL	5.78	2.06
123	P	450	TIGHT THERMAL	6.2	2.06
124	R	441	TIGHT THERMAL	4.98	2.06
125	S	441	TIGHT THERMAL	4.31	2.06
126	L	442	TIGHT THERMAL	4.1	2.06
127	M	450	TIGHT THERMAL	5.08	2.06
128	N	450	TIGHT THERMAL	6.72	2.06
129	O	450	TIGHT THERMAL	7.57	2.06
130	P	450	TIGHT THERMAL	8.13	2.06
131	R	441	TIGHT THERMAL	6.54	2.06
132	S	441	TIGHT THERMAL	6.3	2.06
133	M	442	TIGHT THERMAL	5.23	2.06
134	N	442	TIGHT THERMAL	7.38	2.06
135	O	442	TIGHT THERMAL	8.36	2.06
136	P	442	TIGHT THERMAL	8.69	2.06
137	R	440	TIGHT THERMAL	6.72	2.06
138	S	441	TIGHT THERMAL	6.72	2.06
139	N	451	TIGHT THERMAL	5.4	2.06
140	O	451	TIGHT THERMAL	6.21	2.06
141	P	451	TIGHT THERMAL	6.7	2.06
142	R	440	TIGHT THERMAL	5.33	2.06
143	S	441	TIGHT THERMAL	4.85	2.06
144	O	451	TIGHT THERMAL	4.94	2.06
145	P	451	TIGHT THERMAL	5.23	2.06
146	R	440	TIGHT THERMAL	5.03	2.06
147	S	441	TIGHT THERMAL	4.71	2.06
148	P	451	TIGHT THERMAL	5.13	2.06
149	R	440	TIGHT THERMAL	5.79	2.06
150	S	441	TIGHT THERMAL	5.11	2.06
151	R	440	TIGHT THERMAL	5.2	2.06
152	S	441	TIGHT THERMAL	5.61	2.06
153	S	440	TIGHT THERMAL	4.43	2.06

LS refinement shell

Resolution: 3.098→3.178 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.379	613	-
Rwork	0.341	11649	-
obs	-	-	99.56 %