PDB-6koi: Crystal structure of SNX11-PXe domain in dimer form.

Basic information

• Entry: Database: PDB / ID: 6koi
• Title: Crystal structure of SNX11-PXe domain in dimer form.
• Components: Sorting nexin-11
• Keywords: PROTEIN TRANSPORT / sorting nexin / phox-homology domain

Function / homology

Function:

phosphatidylinositol phosphate binding / vesicle organization / intracellular protein transport / endosome / plasma membrane / cytoplasm

Domain/homology:

Sorting nexin-10/11 / Phox-like domain / PX Domain / PhoX homologous domain, present in p47phox and p40phox. / PX domain profile. / PX domain / Phox homology / PX domain superfamily / 2-Layer Sandwich / Alpha Beta

Component:

Sorting nexin-11

• Biological species: Homo sapiens (human)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.5 Å
• Authors: Xu, T. / Xu, J. / Liu, J.

Funding support

China, 1items

Organization	Grant number	Country
National Science Foundation (China)	31570759	China

• Citation: Journal: J.Mol.Biol. / Year: 2020; Title: Molecular Basis for PI(3,5)P2Recognition by SNX11, a Protein Involved in Lysosomal Degradation and Endosome Homeostasis Regulation.; Authors: Xu, T. / Gan, Q. / Wu, B. / Yin, M. / Xu, J. / Shu, X. / Liu, J.

History

Deposition	Aug 11, 2019	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Jul 8, 2020	Provider: repository / Type: Initial release
Revision 1.1	Aug 12, 2020	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.2	Nov 22, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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 1.3	Nov 13, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

Assembly

Deposited unit

A: Sorting nexin-11

B: Sorting nexin-11

C: Sorting nexin-11

D: Sorting nexin-11

E: Sorting nexin-11

F: Sorting nexin-11

G: Sorting nexin-11

H: Sorting nexin-11

I: Sorting nexin-11

J: Sorting nexin-11

K: Sorting nexin-11

L: Sorting nexin-11

M: Sorting nexin-11

N: Sorting nexin-11

O: Sorting nexin-11

P: Sorting nexin-11

Q: Sorting nexin-11

R: Sorting nexin-11

S: Sorting nexin-11

T: Sorting nexin-11

U: Sorting nexin-11

V: Sorting nexin-11

W: Sorting nexin-11

X: Sorting nexin-11

Summary:

• 452 kDa, 24 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	451,964	24
Polymers	451,964	24
Non-polymers	0	0
Water	0	0

1

A: Sorting nexin-11

B: Sorting nexin-11

Summary:

• defined by author&software
• 37.7 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,664	2
Polymers	37,664	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2550 Å2
ΔGint	-10 kcal/mol
Surface area	15090 Å2
Method	PISA

2

C: Sorting nexin-11

D: Sorting nexin-11

Summary:

• defined by author&software
• 37.7 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,664	2
Polymers	37,664	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2490 Å2
ΔGint	-11 kcal/mol
Surface area	15790 Å2
Method	PISA

3

E: Sorting nexin-11

F: Sorting nexin-11

Summary:

• defined by author&software
• 37.7 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,664	2
Polymers	37,664	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2620 Å2
ΔGint	-11 kcal/mol
Surface area	15210 Å2
Method	PISA

4

G: Sorting nexin-11

H: Sorting nexin-11

Summary:

• defined by author&software
• 37.7 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,664	2
Polymers	37,664	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2620 Å2
ΔGint	-12 kcal/mol
Surface area	15830 Å2
Method	PISA

5

I: Sorting nexin-11

J: Sorting nexin-11

Summary:

• defined by author&software
• 37.7 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,664	2
Polymers	37,664	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2620 Å2
ΔGint	-10 kcal/mol
Surface area	15330 Å2
Method	PISA

6

K: Sorting nexin-11

L: Sorting nexin-11

Summary:

• defined by author&software
• 37.7 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,664	2
Polymers	37,664	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2230 Å2
ΔGint	-9 kcal/mol
Surface area	15300 Å2
Method	PISA

7

M: Sorting nexin-11

N: Sorting nexin-11

Summary:

• defined by author&software
• 37.7 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,664	2
Polymers	37,664	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2510 Å2
ΔGint	-12 kcal/mol
Surface area	15390 Å2
Method	PISA

8

O: Sorting nexin-11

P: Sorting nexin-11

Summary:

• defined by author&software
• 37.7 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,664	2
Polymers	37,664	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2430 Å2
ΔGint	-11 kcal/mol
Surface area	14910 Å2
Method	PISA

9

Q: Sorting nexin-11

R: Sorting nexin-11

Summary:

• defined by author&software
• 37.7 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,664	2
Polymers	37,664	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2470 Å2
ΔGint	-13 kcal/mol
Surface area	15020 Å2
Method	PISA

10

S: Sorting nexin-11

T: Sorting nexin-11

Summary:

• defined by author&software
• 37.7 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,664	2
Polymers	37,664	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2480 Å2
ΔGint	-11 kcal/mol
Surface area	15470 Å2
Method	PISA

11

U: Sorting nexin-11

V: Sorting nexin-11

Summary:

• defined by author&software
• 37.7 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,664	2
Polymers	37,664	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2160 Å2
ΔGint	-8 kcal/mol
Surface area	14980 Å2
Method	PISA

12

W: Sorting nexin-11

X: Sorting nexin-11

Summary:

• defined by author&software
• 37.7 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,664	2
Polymers	37,664	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2530 Å2
ΔGint	-11 kcal/mol
Surface area	14970 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	142.040, 190.434, 237.012
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P212121

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	Q
1	17	A
2	17	R
1	18	A
2	18	S
1	19	A
2	19	T
1	20	A
2	20	U
1	21	A
2	21	V
1	22	A
2	22	W
1	23	A
2	23	X
1	24	B
2	24	C
1	25	B
2	25	D
1	26	B
2	26	E
1	27	B
2	27	F
1	28	B
2	28	G
1	29	B
2	29	H
1	30	B
2	30	I
1	31	B
2	31	J
1	32	B
2	32	K
1	33	B
2	33	L
1	34	B
2	34	M
1	35	B
2	35	N
1	36	B
2	36	O
1	37	B
2	37	P
1	38	B
2	38	Q
1	39	B
2	39	R
1	40	B
2	40	S
1	41	B
2	41	T
1	42	B
2	42	U
1	43	B
2	43	V
1	44	B
2	44	W
1	45	B
2	45	X
1	46	C
2	46	D
1	47	C
2	47	E
1	48	C
2	48	F
1	49	C
2	49	G
1	50	C
2	50	H
1	51	C
2	51	I
1	52	C
2	52	J
1	53	C
2	53	K
1	54	C
2	54	L
1	55	C
2	55	M
1	56	C
2	56	N
1	57	C
2	57	O
1	58	C
2	58	P
1	59	C
2	59	Q
1	60	C
2	60	R
1	61	C
2	61	S
1	62	C
2	62	T
1	63	C
2	63	U
1	64	C
2	64	V
1	65	C
2	65	W
1	66	C
2	66	X
1	67	D
2	67	E
1	68	D
2	68	F
1	69	D
2	69	G
1	70	D
2	70	H
1	71	D
2	71	I
1	72	D
2	72	J
1	73	D
2	73	K
1	74	D
2	74	L
1	75	D
2	75	M
1	76	D
2	76	N
1	77	D
2	77	O
1	78	D
2	78	P
1	79	D
2	79	Q
1	80	D
2	80	R
1	81	D
2	81	S
1	82	D
2	82	T
1	83	D
2	83	U
1	84	D
2	84	V
1	85	D
2	85	W
1	86	D
2	86	X
1	87	E
2	87	F
1	88	E
2	88	G
1	89	E
2	89	H
1	90	E
2	90	I
1	91	E
2	91	J
1	92	E
2	92	K
1	93	E
2	93	L
1	94	E
2	94	M
1	95	E
2	95	N
1	96	E
2	96	O
1	97	E
2	97	P
1	98	E
2	98	Q
1	99	E
2	99	R
1	100	E
2	100	S
1	101	E
2	101	T
1	102	E
2	102	U
1	103	E
2	103	V
1	104	E
2	104	W
1	105	E
2	105	X
1	106	F
2	106	G
1	107	F
2	107	H
1	108	F
2	108	I
1	109	F
2	109	J
1	110	F
2	110	K
1	111	F
2	111	L
1	112	F
2	112	M
1	113	F
2	113	N
1	114	F
2	114	O
1	115	F
2	115	P
1	116	F
2	116	Q
1	117	F
2	117	R
1	118	F
2	118	S
1	119	F
2	119	T
1	120	F
2	120	U
1	121	F
2	121	V
1	122	F
2	122	W
1	123	F
2	123	X
1	124	G
2	124	H
1	125	G
2	125	I
1	126	G
2	126	J
1	127	G
2	127	K
1	128	G
2	128	L
1	129	G
2	129	M
1	130	G
2	130	N
1	131	G
2	131	O
1	132	G
2	132	P
1	133	G
2	133	Q
1	134	G
2	134	R
1	135	G
2	135	S
1	136	G
2	136	T
1	137	G
2	137	U
1	138	G
2	138	V
1	139	G
2	139	W
1	140	G
2	140	X
1	141	H
2	141	I
1	142	H
2	142	J
1	143	H
2	143	K
1	144	H
2	144	L
1	145	H
2	145	M
1	146	H
2	146	N
1	147	H
2	147	O
1	148	H
2	148	P
1	149	H
2	149	Q
1	150	H
2	150	R
1	151	H
2	151	S
1	152	H
2	152	T
1	153	H
2	153	U
1	154	H
2	154	V
1	155	H
2	155	W
1	156	H
2	156	X
1	157	I
2	157	J
1	158	I
2	158	K
1	159	I
2	159	L
1	160	I
2	160	M
1	161	I
2	161	N
1	162	I
2	162	O
1	163	I
2	163	P
1	164	I
2	164	Q
1	165	I
2	165	R
1	166	I
2	166	S
1	167	I
2	167	T
1	168	I
2	168	U
1	169	I
2	169	V
1	170	I
2	170	W
1	171	I
2	171	X
1	172	J
2	172	K
1	173	J
2	173	L
1	174	J
2	174	M
1	175	J
2	175	N
1	176	J
2	176	O
1	177	J
2	177	P
1	178	J
2	178	Q
1	179	J
2	179	R
1	180	J
2	180	S
1	181	J
2	181	T
1	182	J
2	182	U
1	183	J
2	183	V
1	184	J
2	184	W
1	185	J
2	185	X
1	186	K
2	186	L
1	187	K
2	187	M
1	188	K
2	188	N
1	189	K
2	189	O
1	190	K
2	190	P
1	191	K
2	191	Q
1	192	K
2	192	R
1	193	K
2	193	S
1	194	K
2	194	T
1	195	K
2	195	U
1	196	K
2	196	V
1	197	K
2	197	W
1	198	K
2	198	X
1	199	L
2	199	M
1	200	L
2	200	N
1	201	L
2	201	O
1	202	L
2	202	P
1	203	L
2	203	Q
1	204	L
2	204	R
1	205	L
2	205	S
1	206	L
2	206	T
1	207	L
2	207	U
1	208	L
2	208	V
1	209	L
2	209	W
1	210	L
2	210	X
1	211	M
2	211	N
1	212	M
2	212	O
1	213	M
2	213	P
1	214	M
2	214	Q
1	215	M
2	215	R
1	216	M
2	216	S
1	217	M
2	217	T
1	218	M
2	218	U
1	219	M
2	219	V
1	220	M
2	220	W
1	221	M
2	221	X
1	222	N
2	222	O
1	223	N
2	223	P
1	224	N
2	224	Q
1	225	N
2	225	R
1	226	N
2	226	S
1	227	N
2	227	T
1	228	N
2	228	U
1	229	N
2	229	V
1	230	N
2	230	W
1	231	N
2	231	X
1	232	O
2	232	P
1	233	O
2	233	Q
1	234	O
2	234	R
1	235	O
2	235	S
1	236	O
2	236	T
1	237	O
2	237	U
1	238	O
2	238	V
1	239	O
2	239	W
1	240	O
2	240	X
1	241	P
2	241	Q
1	242	P
2	242	R
1	243	P
2	243	S
1	244	P
2	244	T
1	245	P
2	245	U
1	246	P
2	246	V
1	247	P
2	247	W
1	248	P
2	248	X
1	249	Q
2	249	R
1	250	Q
2	250	S
1	251	Q
2	251	T
1	252	Q
2	252	U
1	253	Q
2	253	V
1	254	Q
2	254	W
1	255	Q
2	255	X
1	256	R
2	256	S
1	257	R
2	257	T
1	258	R
2	258	U
1	259	R
2	259	V
1	260	R
2	260	W
1	261	R
2	261	X
1	262	S
2	262	T
1	263	S
2	263	U
1	264	S
2	264	V
1	265	S
2	265	W
1	266	S
2	266	X
1	267	T
2	267	U
1	268	T
2	268	V
1	269	T
2	269	W
1	270	T
2	270	X
1	271	U
2	271	V
1	272	U
2	272	W
1	273	U
2	273	X
1	274	V
2	274	W
1	275	V
2	275	X
1	276	W
2	276	X

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	VAL	VAL	CYS	CYS	A	A	16 - 138	10 - 132
2	1	VAL	VAL	CYS	CYS	B	B	16 - 138	10 - 132
1	2	VAL	VAL	CYS	CYS	A	A	16 - 138	10 - 132
2	2	VAL	VAL	CYS	CYS	C	C	16 - 138	10 - 132
1	3	VAL	VAL	CYS	CYS	A	A	16 - 138	10 - 132
2	3	VAL	VAL	CYS	CYS	D	D	16 - 138	10 - 132
1	4	VAL	VAL	CYS	CYS	A	A	16 - 138	10 - 132
2	4	VAL	VAL	CYS	CYS	E	E	16 - 138	10 - 132
1	5	ILE	ILE	CYS	CYS	A	A	17 - 138	11 - 132
2	5	ILE	ILE	CYS	CYS	F	F	17 - 138	11 - 132
1	6	VAL	VAL	CYS	CYS	A	A	16 - 138	10 - 132
2	6	VAL	VAL	CYS	CYS	G	G	16 - 138	10 - 132
1	7	VAL	VAL	CYS	CYS	A	A	16 - 138	10 - 132
2	7	VAL	VAL	CYS	CYS	H	H	16 - 138	10 - 132
1	8	VAL	VAL	CYS	CYS	A	A	16 - 138	10 - 132
2	8	VAL	VAL	CYS	CYS	I	I	16 - 138	10 - 132
1	9	VAL	VAL	CYS	CYS	A	A	16 - 138	10 - 132
2	9	VAL	VAL	CYS	CYS	J	J	16 - 138	10 - 132
1	10	VAL	VAL	VAL	VAL	A	A	16 - 139	10 - 133
2	10	VAL	VAL	VAL	VAL	K	K	16 - 139	10 - 133
1	11	VAL	VAL	CYS	CYS	A	A	16 - 138	10 - 132
2	11	VAL	VAL	CYS	CYS	L	L	16 - 138	10 - 132
1	12	VAL	VAL	CYS	CYS	A	A	16 - 138	10 - 132
2	12	VAL	VAL	CYS	CYS	M	M	16 - 138	10 - 132
1	13	VAL	VAL	CYS	CYS	A	A	16 - 138	10 - 132
2	13	VAL	VAL	CYS	CYS	N	N	16 - 138	10 - 132
1	14	VAL	VAL	VAL	VAL	A	A	16 - 139	10 - 133
2	14	VAL	VAL	VAL	VAL	O	O	16 - 139	10 - 133
1	15	VAL	VAL	CYS	CYS	A	A	16 - 138	10 - 132
2	15	VAL	VAL	CYS	CYS	P	P	16 - 138	10 - 132
1	16	VAL	VAL	VAL	VAL	A	A	16 - 139	10 - 133
2	16	VAL	VAL	VAL	VAL	Q	Q	16 - 139	10 - 133
1	17	VAL	VAL	CYS	CYS	A	A	16 - 138	10 - 132
2	17	VAL	VAL	CYS	CYS	R	R	16 - 138	10 - 132
1	18	VAL	VAL	VAL	VAL	A	A	16 - 139	10 - 133
2	18	VAL	VAL	VAL	VAL	S	S	16 - 139	10 - 133
1	19	VAL	VAL	CYS	CYS	A	A	16 - 138	10 - 132
2	19	VAL	VAL	CYS	CYS	T	T	16 - 138	10 - 132
1	20	VAL	VAL	VAL	VAL	A	A	16 - 139	10 - 133
2	20	VAL	VAL	VAL	VAL	U	U	16 - 139	10 - 133
1	21	ILE	ILE	CYS	CYS	A	A	17 - 138	11 - 132
2	21	ILE	ILE	CYS	CYS	V	V	17 - 138	11 - 132
1	22	VAL	VAL	VAL	VAL	A	A	16 - 139	10 - 133
2	22	VAL	VAL	VAL	VAL	W	W	16 - 139	10 - 133
1	23	VAL	VAL	CYS	CYS	A	A	16 - 138	10 - 132
2	23	VAL	VAL	CYS	CYS	X	X	16 - 138	10 - 132
1	24	GLU	GLU	VAL	VAL	B	B	15 - 139	9 - 133
2	24	GLU	GLU	VAL	VAL	C	C	15 - 139	9 - 133
1	25	GLU	GLU	GLU	GLU	B	B	15 - 160	9 - 154
2	25	GLU	GLU	GLU	GLU	D	D	15 - 160	9 - 154
1	26	VAL	VAL	VAL	VAL	B	B	16 - 139	10 - 133
2	26	VAL	VAL	VAL	VAL	E	E	16 - 139	10 - 133
1	27	ILE	ILE	LEU	LEU	B	B	17 - 159	11 - 153
2	27	ILE	ILE	LEU	LEU	F	F	17 - 159	11 - 153
1	28	GLU	GLU	VAL	VAL	B	B	15 - 139	9 - 133
2	28	GLU	GLU	VAL	VAL	G	G	15 - 139	9 - 133
1	29	GLU	GLU	GLU	GLU	B	B	15 - 160	9 - 154
2	29	GLU	GLU	GLU	GLU	H	H	15 - 160	9 - 154
1	30	GLU	GLU	CYS	CYS	B	B	15 - 138	9 - 132
2	30	GLU	GLU	CYS	CYS	I	I	15 - 138	9 - 132
1	31	GLU	GLU	LEU	LEU	B	B	15 - 159	9 - 153
2	31	GLU	GLU	LEU	LEU	J	J	15 - 159	9 - 153
1	32	VAL	VAL	VAL	VAL	B	B	16 - 139	10 - 133
2	32	VAL	VAL	VAL	VAL	K	K	16 - 139	10 - 133
1	33	GLU	GLU	GLU	GLU	B	B	15 - 160	9 - 154
2	33	GLU	GLU	GLU	GLU	L	L	15 - 160	9 - 154
1	34	VAL	VAL	VAL	VAL	B	B	16 - 139	10 - 133
2	34	VAL	VAL	VAL	VAL	M	M	16 - 139	10 - 133
1	35	GLU	GLU	ASN	ASN	B	B	15 - 158	9 - 152
2	35	GLU	GLU	ASN	ASN	N	N	15 - 158	9 - 152
1	36	VAL	VAL	CYS	CYS	B	B	16 - 138	10 - 132
2	36	VAL	VAL	CYS	CYS	O	O	16 - 138	10 - 132
1	37	GLU	GLU	LEU	LEU	B	B	15 - 159	9 - 153
2	37	GLU	GLU	LEU	LEU	P	P	15 - 159	9 - 153
1	38	VAL	VAL	CYS	CYS	B	B	16 - 138	10 - 132
2	38	VAL	VAL	CYS	CYS	Q	Q	16 - 138	10 - 132
1	39	VAL	VAL	ASN	ASN	B	B	16 - 158	10 - 152
2	39	VAL	VAL	ASN	ASN	R	R	16 - 158	10 - 152
1	40	VAL	VAL	CYS	CYS	B	B	16 - 138	10 - 132
2	40	VAL	VAL	CYS	CYS	S	S	16 - 138	10 - 132
1	41	VAL	VAL	GLU	GLU	B	B	16 - 160	10 - 154
2	41	VAL	VAL	GLU	GLU	T	T	16 - 160	10 - 154
1	42	VAL	VAL	VAL	VAL	B	B	16 - 139	10 - 133
2	42	VAL	VAL	VAL	VAL	U	U	16 - 139	10 - 133
1	43	ILE	ILE	LEU	LEU	B	B	17 - 159	11 - 153
2	43	ILE	ILE	LEU	LEU	V	V	17 - 159	11 - 153
1	44	GLU	GLU	VAL	VAL	B	B	15 - 139	9 - 133
2	44	GLU	GLU	VAL	VAL	W	W	15 - 139	9 - 133
1	45	VAL	VAL	GLU	GLU	B	B	16 - 160	10 - 154
2	45	VAL	VAL	GLU	GLU	X	X	16 - 160	10 - 154
1	46	GLU	GLU	VAL	VAL	C	C	15 - 139	9 - 133
2	46	GLU	GLU	VAL	VAL	D	D	15 - 139	9 - 133
1	47	VAL	VAL	VAL	VAL	C	C	16 - 139	10 - 133
2	47	VAL	VAL	VAL	VAL	E	E	16 - 139	10 - 133
1	48	ILE	ILE	VAL	VAL	C	C	17 - 139	11 - 133
2	48	ILE	ILE	VAL	VAL	F	F	17 - 139	11 - 133
1	49	GLU	GLU	GLN	GLN	C	C	15 - 140	9 - 134
2	49	GLU	GLU	GLN	GLN	G	G	15 - 140	9 - 134
1	50	GLU	GLU	VAL	VAL	C	C	15 - 139	9 - 133
2	50	GLU	GLU	VAL	VAL	H	H	15 - 139	9 - 133
1	51	GLU	GLU	CYS	CYS	C	C	15 - 138	9 - 132
2	51	GLU	GLU	CYS	CYS	I	I	15 - 138	9 - 132
1	52	GLU	GLU	VAL	VAL	C	C	15 - 139	9 - 133
2	52	GLU	GLU	VAL	VAL	J	J	15 - 139	9 - 133
1	53	VAL	VAL	GLN	GLN	C	C	16 - 140	10 - 134
2	53	VAL	VAL	GLN	GLN	K	K	16 - 140	10 - 134
1	54	GLU	GLU	VAL	VAL	C	C	15 - 139	9 - 133
2	54	GLU	GLU	VAL	VAL	L	L	15 - 139	9 - 133
1	55	VAL	VAL	VAL	VAL	C	C	16 - 139	10 - 133
2	55	VAL	VAL	VAL	VAL	M	M	16 - 139	10 - 133
1	56	GLU	GLU	VAL	VAL	C	C	15 - 139	9 - 133
2	56	GLU	GLU	VAL	VAL	N	N	15 - 139	9 - 133
1	57	VAL	VAL	VAL	VAL	C	C	16 - 139	10 - 133
2	57	VAL	VAL	VAL	VAL	O	O	16 - 139	10 - 133
1	58	GLU	GLU	VAL	VAL	C	C	15 - 139	9 - 133
2	58	GLU	GLU	VAL	VAL	P	P	15 - 139	9 - 133
1	59	VAL	VAL	VAL	VAL	C	C	16 - 139	10 - 133
2	59	VAL	VAL	VAL	VAL	Q	Q	16 - 139	10 - 133
1	60	VAL	VAL	VAL	VAL	C	C	16 - 139	10 - 133
2	60	VAL	VAL	VAL	VAL	R	R	16 - 139	10 - 133
1	61	VAL	VAL	CYS	CYS	C	C	16 - 138	10 - 132
2	61	VAL	VAL	CYS	CYS	S	S	16 - 138	10 - 132
1	62	VAL	VAL	VAL	VAL	C	C	16 - 139	10 - 133
2	62	VAL	VAL	VAL	VAL	T	T	16 - 139	10 - 133
1	63	VAL	VAL	GLN	GLN	C	C	16 - 140	10 - 134
2	63	VAL	VAL	GLN	GLN	U	U	16 - 140	10 - 134
1	64	ILE	ILE	VAL	VAL	C	C	17 - 139	11 - 133
2	64	ILE	ILE	VAL	VAL	V	V	17 - 139	11 - 133
1	65	GLU	GLU	GLN	GLN	C	C	15 - 140	9 - 134
2	65	GLU	GLU	GLN	GLN	W	W	15 - 140	9 - 134
1	66	VAL	VAL	VAL	VAL	C	C	16 - 139	10 - 133
2	66	VAL	VAL	VAL	VAL	X	X	16 - 139	10 - 133
1	67	VAL	VAL	VAL	VAL	D	D	16 - 139	10 - 133
2	67	VAL	VAL	VAL	VAL	E	E	16 - 139	10 - 133
1	68	ILE	ILE	GLU	GLU	D	D	17 - 160	11 - 154
2	68	ILE	ILE	GLU	GLU	F	F	17 - 160	11 - 154
1	69	GLU	GLU	VAL	VAL	D	D	15 - 139	9 - 133
2	69	GLU	GLU	VAL	VAL	G	G	15 - 139	9 - 133
1	70	GLU	GLU	GLU	GLU	D	D	15 - 160	9 - 154
2	70	GLU	GLU	GLU	GLU	H	H	15 - 160	9 - 154
1	71	GLU	GLU	CYS	CYS	D	D	15 - 138	9 - 132
2	71	GLU	GLU	CYS	CYS	I	I	15 - 138	9 - 132
1	72	GLU	GLU	GLU	GLU	D	D	14 - 160	8 - 154
2	72	GLU	GLU	GLU	GLU	J	J	14 - 160	8 - 154
1	73	VAL	VAL	VAL	VAL	D	D	16 - 139	10 - 133
2	73	VAL	VAL	VAL	VAL	K	K	16 - 139	10 - 133
1	74	GLU	GLU	GLU	GLU	D	D	15 - 160	9 - 154
2	74	GLU	GLU	GLU	GLU	L	L	15 - 160	9 - 154
1	75	VAL	VAL	VAL	VAL	D	D	16 - 139	10 - 133
2	75	VAL	VAL	VAL	VAL	M	M	16 - 139	10 - 133
1	76	GLU	GLU	LEU	LEU	D	D	14 - 159	8 - 153
2	76	GLU	GLU	LEU	LEU	N	N	14 - 159	8 - 153
1	77	VAL	VAL	CYS	CYS	D	D	16 - 138	10 - 132
2	77	VAL	VAL	CYS	CYS	O	O	16 - 138	10 - 132
1	78	GLU	GLU	LEU	LEU	D	D	15 - 159	9 - 153
2	78	GLU	GLU	LEU	LEU	P	P	15 - 159	9 - 153
1	79	VAL	VAL	CYS	CYS	D	D	16 - 138	10 - 132
2	79	VAL	VAL	CYS	CYS	Q	Q	16 - 138	10 - 132
1	80	VAL	VAL	LEU	LEU	D	D	16 - 159	10 - 153
2	80	VAL	VAL	LEU	LEU	R	R	16 - 159	10 - 153
1	81	VAL	VAL	CYS	CYS	D	D	16 - 138	10 - 132
2	81	VAL	VAL	CYS	CYS	S	S	16 - 138	10 - 132
1	82	VAL	VAL	GLU	GLU	D	D	16 - 160	10 - 154
2	82	VAL	VAL	GLU	GLU	T	T	16 - 160	10 - 154
1	83	VAL	VAL	VAL	VAL	D	D	16 - 139	10 - 133
2	83	VAL	VAL	VAL	VAL	U	U	16 - 139	10 - 133
1	84	ILE	ILE	LEU	LEU	D	D	17 - 159	11 - 153
2	84	ILE	ILE	LEU	LEU	V	V	17 - 159	11 - 153
1	85	GLU	GLU	VAL	VAL	D	D	15 - 139	9 - 133
2	85	GLU	GLU	VAL	VAL	W	W	15 - 139	9 - 133
1	86	VAL	VAL	GLU	GLU	D	D	16 - 160	10 - 154
2	86	VAL	VAL	GLU	GLU	X	X	16 - 160	10 - 154
1	87	ILE	ILE	VAL	VAL	E	E	17 - 139	11 - 133
2	87	ILE	ILE	VAL	VAL	F	F	17 - 139	11 - 133
1	88	VAL	VAL	VAL	VAL	E	E	16 - 139	10 - 133
2	88	VAL	VAL	VAL	VAL	G	G	16 - 139	10 - 133
1	89	VAL	VAL	VAL	VAL	E	E	16 - 139	10 - 133
2	89	VAL	VAL	VAL	VAL	H	H	16 - 139	10 - 133
1	90	VAL	VAL	CYS	CYS	E	E	16 - 138	10 - 132
2	90	VAL	VAL	CYS	CYS	I	I	16 - 138	10 - 132
1	91	VAL	VAL	VAL	VAL	E	E	16 - 139	10 - 133
2	91	VAL	VAL	VAL	VAL	J	J	16 - 139	10 - 133
1	92	VAL	VAL	GLN	GLN	E	E	16 - 140	10 - 134
2	92	VAL	VAL	GLN	GLN	K	K	16 - 140	10 - 134
1	93	VAL	VAL	VAL	VAL	E	E	16 - 139	10 - 133
2	93	VAL	VAL	VAL	VAL	L	L	16 - 139	10 - 133
1	94	VAL	VAL	GLN	GLN	E	E	16 - 140	10 - 134
2	94	VAL	VAL	GLN	GLN	M	M	16 - 140	10 - 134
1	95	VAL	VAL	VAL	VAL	E	E	16 - 139	10 - 133
2	95	VAL	VAL	VAL	VAL	N	N	16 - 139	10 - 133
1	96	VAL	VAL	VAL	VAL	E	E	16 - 139	10 - 133
2	96	VAL	VAL	VAL	VAL	O	O	16 - 139	10 - 133
1	97	VAL	VAL	VAL	VAL	E	E	16 - 139	10 - 133
2	97	VAL	VAL	VAL	VAL	P	P	16 - 139	10 - 133
1	98	VAL	VAL	VAL	VAL	E	E	16 - 139	10 - 133
2	98	VAL	VAL	VAL	VAL	Q	Q	16 - 139	10 - 133
1	99	VAL	VAL	VAL	VAL	E	E	16 - 139	10 - 133
2	99	VAL	VAL	VAL	VAL	R	R	16 - 139	10 - 133
1	100	VAL	VAL	CYS	CYS	E	E	16 - 138	10 - 132
2	100	VAL	VAL	CYS	CYS	S	S	16 - 138	10 - 132
1	101	VAL	VAL	VAL	VAL	E	E	16 - 139	10 - 133
2	101	VAL	VAL	VAL	VAL	T	T	16 - 139	10 - 133
1	102	VAL	VAL	GLN	GLN	E	E	16 - 140	10 - 134
2	102	VAL	VAL	GLN	GLN	U	U	16 - 140	10 - 134
1	103	ILE	ILE	VAL	VAL	E	E	17 - 139	11 - 133
2	103	ILE	ILE	VAL	VAL	V	V	17 - 139	11 - 133
1	104	VAL	VAL	GLN	GLN	E	E	16 - 140	10 - 134
2	104	VAL	VAL	GLN	GLN	W	W	16 - 140	10 - 134
1	105	VAL	VAL	VAL	VAL	E	E	16 - 139	10 - 133
2	105	VAL	VAL	VAL	VAL	X	X	16 - 139	10 - 133
1	106	ILE	ILE	VAL	VAL	F	F	17 - 139	11 - 133
2	106	ILE	ILE	VAL	VAL	G	G	17 - 139	11 - 133
1	107	ILE	ILE	GLU	GLU	F	F	17 - 160	11 - 154
2	107	ILE	ILE	GLU	GLU	H	H	17 - 160	11 - 154
1	108	ILE	ILE	CYS	CYS	F	F	17 - 138	11 - 132
2	108	ILE	ILE	CYS	CYS	I	I	17 - 138	11 - 132
1	109	ILE	ILE	LEU	LEU	F	F	17 - 159	11 - 153
2	109	ILE	ILE	LEU	LEU	J	J	17 - 159	11 - 153
1	110	ILE	ILE	VAL	VAL	F	F	17 - 139	11 - 133
2	110	ILE	ILE	VAL	VAL	K	K	17 - 139	11 - 133
1	111	ILE	ILE	GLU	GLU	F	F	17 - 160	11 - 154
2	111	ILE	ILE	GLU	GLU	L	L	17 - 160	11 - 154
1	112	ILE	ILE	VAL	VAL	F	F	17 - 139	11 - 133
2	112	ILE	ILE	VAL	VAL	M	M	17 - 139	11 - 133
1	113	ILE	ILE	ASN	ASN	F	F	17 - 158	11 - 152
2	113	ILE	ILE	ASN	ASN	N	N	17 - 158	11 - 152
1	114	ILE	ILE	CYS	CYS	F	F	17 - 138	11 - 132
2	114	ILE	ILE	CYS	CYS	O	O	17 - 138	11 - 132
1	115	ILE	ILE	ASN	ASN	F	F	17 - 158	11 - 152
2	115	ILE	ILE	ASN	ASN	P	P	17 - 158	11 - 152
1	116	ILE	ILE	CYS	CYS	F	F	17 - 138	11 - 132
2	116	ILE	ILE	CYS	CYS	Q	Q	17 - 138	11 - 132
1	117	ILE	ILE	ASN	ASN	F	F	17 - 158	11 - 152
2	117	ILE	ILE	ASN	ASN	R	R	17 - 158	11 - 152
1	118	ILE	ILE	CYS	CYS	F	F	17 - 138	11 - 132
2	118	ILE	ILE	CYS	CYS	S	S	17 - 138	11 - 132
1	119	ILE	ILE	GLU	GLU	F	F	17 - 160	11 - 154
2	119	ILE	ILE	GLU	GLU	T	T	17 - 160	11 - 154
1	120	ILE	ILE	VAL	VAL	F	F	17 - 139	11 - 133
2	120	ILE	ILE	VAL	VAL	U	U	17 - 139	11 - 133
1	121	ILE	ILE	LEU	LEU	F	F	17 - 159	11 - 153
2	121	ILE	ILE	LEU	LEU	V	V	17 - 159	11 - 153
1	122	ILE	ILE	VAL	VAL	F	F	17 - 139	11 - 133
2	122	ILE	ILE	VAL	VAL	W	W	17 - 139	11 - 133
1	123	ILE	ILE	GLU	GLU	F	F	17 - 160	11 - 154
2	123	ILE	ILE	GLU	GLU	X	X	17 - 160	11 - 154
1	124	GLU	GLU	VAL	VAL	G	G	15 - 139	9 - 133
2	124	GLU	GLU	VAL	VAL	H	H	15 - 139	9 - 133
1	125	GLU	GLU	CYS	CYS	G	G	15 - 138	9 - 132
2	125	GLU	GLU	CYS	CYS	I	I	15 - 138	9 - 132
1	126	GLU	GLU	VAL	VAL	G	G	15 - 139	9 - 133
2	126	GLU	GLU	VAL	VAL	J	J	15 - 139	9 - 133
1	127	VAL	VAL	GLN	GLN	G	G	16 - 140	10 - 134
2	127	VAL	VAL	GLN	GLN	K	K	16 - 140	10 - 134
1	128	GLU	GLU	VAL	VAL	G	G	15 - 139	9 - 133
2	128	GLU	GLU	VAL	VAL	L	L	15 - 139	9 - 133
1	129	VAL	VAL	VAL	VAL	G	G	16 - 139	10 - 133
2	129	VAL	VAL	VAL	VAL	M	M	16 - 139	10 - 133
1	130	GLU	GLU	VAL	VAL	G	G	15 - 139	9 - 133
2	130	GLU	GLU	VAL	VAL	N	N	15 - 139	9 - 133
1	131	VAL	VAL	VAL	VAL	G	G	16 - 139	10 - 133
2	131	VAL	VAL	VAL	VAL	O	O	16 - 139	10 - 133
1	132	GLU	GLU	VAL	VAL	G	G	15 - 139	9 - 133
2	132	GLU	GLU	VAL	VAL	P	P	15 - 139	9 - 133
1	133	VAL	VAL	VAL	VAL	G	G	16 - 139	10 - 133
2	133	VAL	VAL	VAL	VAL	Q	Q	16 - 139	10 - 133
1	134	VAL	VAL	VAL	VAL	G	G	16 - 139	10 - 133
2	134	VAL	VAL	VAL	VAL	R	R	16 - 139	10 - 133
1	135	VAL	VAL	CYS	CYS	G	G	16 - 138	10 - 132
2	135	VAL	VAL	CYS	CYS	S	S	16 - 138	10 - 132
1	136	VAL	VAL	VAL	VAL	G	G	16 - 139	10 - 133
2	136	VAL	VAL	VAL	VAL	T	T	16 - 139	10 - 133
1	137	VAL	VAL	GLN	GLN	G	G	16 - 140	10 - 134
2	137	VAL	VAL	GLN	GLN	U	U	16 - 140	10 - 134
1	138	ILE	ILE	VAL	VAL	G	G	17 - 139	11 - 133
2	138	ILE	ILE	VAL	VAL	V	V	17 - 139	11 - 133
1	139	GLU	GLU	GLN	GLN	G	G	15 - 140	9 - 134
2	139	GLU	GLU	GLN	GLN	W	W	15 - 140	9 - 134
1	140	VAL	VAL	VAL	VAL	G	G	16 - 139	10 - 133
2	140	VAL	VAL	VAL	VAL	X	X	16 - 139	10 - 133
1	141	GLU	GLU	CYS	CYS	H	H	15 - 138	9 - 132
2	141	GLU	GLU	CYS	CYS	I	I	15 - 138	9 - 132
1	142	GLU	GLU	GLU	GLU	H	H	15 - 160	9 - 154
2	142	GLU	GLU	GLU	GLU	J	J	15 - 160	9 - 154
1	143	VAL	VAL	VAL	VAL	H	H	16 - 139	10 - 133
2	143	VAL	VAL	VAL	VAL	K	K	16 - 139	10 - 133
1	144	GLU	GLU	GLU	GLU	H	H	15 - 160	9 - 154
2	144	GLU	GLU	GLU	GLU	L	L	15 - 160	9 - 154
1	145	VAL	VAL	VAL	VAL	H	H	16 - 139	10 - 133
2	145	VAL	VAL	VAL	VAL	M	M	16 - 139	10 - 133
1	146	GLU	GLU	LEU	LEU	H	H	15 - 159	9 - 153
2	146	GLU	GLU	LEU	LEU	N	N	15 - 159	9 - 153
1	147	VAL	VAL	CYS	CYS	H	H	16 - 138	10 - 132
2	147	VAL	VAL	CYS	CYS	O	O	16 - 138	10 - 132
1	148	GLU	GLU	LEU	LEU	H	H	15 - 159	9 - 153
2	148	GLU	GLU	LEU	LEU	P	P	15 - 159	9 - 153
1	149	VAL	VAL	CYS	CYS	H	H	16 - 138	10 - 132
2	149	VAL	VAL	CYS	CYS	Q	Q	16 - 138	10 - 132
1	150	VAL	VAL	LEU	LEU	H	H	16 - 159	10 - 153
2	150	VAL	VAL	LEU	LEU	R	R	16 - 159	10 - 153
1	151	VAL	VAL	CYS	CYS	H	H	16 - 138	10 - 132
2	151	VAL	VAL	CYS	CYS	S	S	16 - 138	10 - 132
1	152	VAL	VAL	LEU	LEU	H	H	16 - 159	10 - 153
2	152	VAL	VAL	LEU	LEU	T	T	16 - 159	10 - 153
1	153	VAL	VAL	VAL	VAL	H	H	16 - 139	10 - 133
2	153	VAL	VAL	VAL	VAL	U	U	16 - 139	10 - 133
1	154	ILE	ILE	LEU	LEU	H	H	17 - 159	11 - 153
2	154	ILE	ILE	LEU	LEU	V	V	17 - 159	11 - 153
1	155	GLU	GLU	VAL	VAL	H	H	15 - 139	9 - 133
2	155	GLU	GLU	VAL	VAL	W	W	15 - 139	9 - 133
1	156	VAL	VAL	GLU	GLU	H	H	16 - 160	10 - 154
2	156	VAL	VAL	GLU	GLU	X	X	16 - 160	10 - 154
1	157	GLU	GLU	CYS	CYS	I	I	15 - 138	9 - 132
2	157	GLU	GLU	CYS	CYS	J	J	15 - 138	9 - 132
1	158	VAL	VAL	VAL	VAL	I	I	16 - 139	10 - 133
2	158	VAL	VAL	VAL	VAL	K	K	16 - 139	10 - 133
1	159	GLU	GLU	CYS	CYS	I	I	15 - 138	9 - 132
2	159	GLU	GLU	CYS	CYS	L	L	15 - 138	9 - 132
1	160	VAL	VAL	CYS	CYS	I	I	16 - 138	10 - 132
2	160	VAL	VAL	CYS	CYS	M	M	16 - 138	10 - 132
1	161	GLU	GLU	CYS	CYS	I	I	15 - 138	9 - 132
2	161	GLU	GLU	CYS	CYS	N	N	15 - 138	9 - 132
1	162	VAL	VAL	VAL	VAL	I	I	16 - 139	10 - 133
2	162	VAL	VAL	VAL	VAL	O	O	16 - 139	10 - 133
1	163	GLU	GLU	CYS	CYS	I	I	15 - 138	9 - 132
2	163	GLU	GLU	CYS	CYS	P	P	15 - 138	9 - 132
1	164	VAL	VAL	VAL	VAL	I	I	16 - 139	10 - 133
2	164	VAL	VAL	VAL	VAL	Q	Q	16 - 139	10 - 133
1	165	VAL	VAL	CYS	CYS	I	I	16 - 138	10 - 132
2	165	VAL	VAL	CYS	CYS	R	R	16 - 138	10 - 132
1	166	VAL	VAL	CYS	CYS	I	I	16 - 138	10 - 132
2	166	VAL	VAL	CYS	CYS	S	S	16 - 138	10 - 132
1	167	VAL	VAL	CYS	CYS	I	I	16 - 138	10 - 132
2	167	VAL	VAL	CYS	CYS	T	T	16 - 138	10 - 132
1	168	VAL	VAL	VAL	VAL	I	I	16 - 139	10 - 133
2	168	VAL	VAL	VAL	VAL	U	U	16 - 139	10 - 133
1	169	ILE	ILE	CYS	CYS	I	I	17 - 138	11 - 132
2	169	ILE	ILE	CYS	CYS	V	V	17 - 138	11 - 132
1	170	GLU	GLU	VAL	VAL	I	I	15 - 139	9 - 133
2	170	GLU	GLU	VAL	VAL	W	W	15 - 139	9 - 133
1	171	VAL	VAL	CYS	CYS	I	I	16 - 138	10 - 132
2	171	VAL	VAL	CYS	CYS	X	X	16 - 138	10 - 132
1	172	VAL	VAL	VAL	VAL	J	J	16 - 139	10 - 133
2	172	VAL	VAL	VAL	VAL	K	K	16 - 139	10 - 133
1	173	GLU	GLU	GLU	GLU	J	J	15 - 160	9 - 154
2	173	GLU	GLU	GLU	GLU	L	L	15 - 160	9 - 154
1	174	VAL	VAL	VAL	VAL	J	J	16 - 139	10 - 133
2	174	VAL	VAL	VAL	VAL	M	M	16 - 139	10 - 133
1	175	GLU	GLU	LEU	LEU	J	J	14 - 159	8 - 153
2	175	GLU	GLU	LEU	LEU	N	N	14 - 159	8 - 153
1	176	VAL	VAL	CYS	CYS	J	J	16 - 138	10 - 132
2	176	VAL	VAL	CYS	CYS	O	O	16 - 138	10 - 132
1	177	GLU	GLU	LEU	LEU	J	J	15 - 159	9 - 153
2	177	GLU	GLU	LEU	LEU	P	P	15 - 159	9 - 153
1	178	VAL	VAL	CYS	CYS	J	J	16 - 138	10 - 132
2	178	VAL	VAL	CYS	CYS	Q	Q	16 - 138	10 - 132
1	179	VAL	VAL	ASN	ASN	J	J	16 - 158	10 - 152
2	179	VAL	VAL	ASN	ASN	R	R	16 - 158	10 - 152
1	180	VAL	VAL	CYS	CYS	J	J	16 - 138	10 - 132
2	180	VAL	VAL	CYS	CYS	S	S	16 - 138	10 - 132
1	181	VAL	VAL	GLU	GLU	J	J	16 - 160	10 - 154
2	181	VAL	VAL	GLU	GLU	T	T	16 - 160	10 - 154
1	182	VAL	VAL	VAL	VAL	J	J	16 - 139	10 - 133
2	182	VAL	VAL	VAL	VAL	U	U	16 - 139	10 - 133
1	183	ILE	ILE	LEU	LEU	J	J	17 - 159	11 - 153
2	183	ILE	ILE	LEU	LEU	V	V	17 - 159	11 - 153
1	184	GLU	GLU	VAL	VAL	J	J	15 - 139	9 - 133
2	184	GLU	GLU	VAL	VAL	W	W	15 - 139	9 - 133
1	185	VAL	VAL	GLU	GLU	J	J	16 - 160	10 - 154
2	185	VAL	VAL	GLU	GLU	X	X	16 - 160	10 - 154
1	186	VAL	VAL	VAL	VAL	K	K	16 - 139	10 - 133
2	186	VAL	VAL	VAL	VAL	L	L	16 - 139	10 - 133
1	187	VAL	VAL	GLN	GLN	K	K	16 - 140	10 - 134
2	187	VAL	VAL	GLN	GLN	M	M	16 - 140	10 - 134
1	188	VAL	VAL	VAL	VAL	K	K	16 - 139	10 - 133
2	188	VAL	VAL	VAL	VAL	N	N	16 - 139	10 - 133
1	189	VAL	VAL	VAL	VAL	K	K	16 - 139	10 - 133
2	189	VAL	VAL	VAL	VAL	O	O	16 - 139	10 - 133
1	190	VAL	VAL	VAL	VAL	K	K	16 - 139	10 - 133
2	190	VAL	VAL	VAL	VAL	P	P	16 - 139	10 - 133
1	191	VAL	VAL	VAL	VAL	K	K	16 - 139	10 - 133
2	191	VAL	VAL	VAL	VAL	Q	Q	16 - 139	10 - 133
1	192	VAL	VAL	VAL	VAL	K	K	16 - 139	10 - 133
2	192	VAL	VAL	VAL	VAL	R	R	16 - 139	10 - 133
1	193	VAL	VAL	VAL	VAL	K	K	16 - 139	10 - 133
2	193	VAL	VAL	VAL	VAL	S	S	16 - 139	10 - 133
1	194	VAL	VAL	VAL	VAL	K	K	16 - 139	10 - 133
2	194	VAL	VAL	VAL	VAL	T	T	16 - 139	10 - 133
1	195	VAL	VAL	GLN	GLN	K	K	16 - 140	10 - 134
2	195	VAL	VAL	GLN	GLN	U	U	16 - 140	10 - 134
1	196	ILE	ILE	VAL	VAL	K	K	17 - 139	11 - 133
2	196	ILE	ILE	VAL	VAL	V	V	17 - 139	11 - 133
1	197	VAL	VAL	GLN	GLN	K	K	16 - 140	10 - 134
2	197	VAL	VAL	GLN	GLN	W	W	16 - 140	10 - 134
1	198	VAL	VAL	VAL	VAL	K	K	16 - 139	10 - 133
2	198	VAL	VAL	VAL	VAL	X	X	16 - 139	10 - 133
1	199	VAL	VAL	VAL	VAL	L	L	16 - 139	10 - 133
2	199	VAL	VAL	VAL	VAL	M	M	16 - 139	10 - 133
1	200	GLU	GLU	LEU	LEU	L	L	15 - 159	9 - 153
2	200	GLU	GLU	LEU	LEU	N	N	15 - 159	9 - 153
1	201	VAL	VAL	CYS	CYS	L	L	16 - 138	10 - 132
2	201	VAL	VAL	CYS	CYS	O	O	16 - 138	10 - 132
1	202	GLU	GLU	LEU	LEU	L	L	15 - 159	9 - 153
2	202	GLU	GLU	LEU	LEU	P	P	15 - 159	9 - 153
1	203	VAL	VAL	CYS	CYS	L	L	16 - 138	10 - 132
2	203	VAL	VAL	CYS	CYS	Q	Q	16 - 138	10 - 132
1	204	VAL	VAL	LEU	LEU	L	L	16 - 159	10 - 153
2	204	VAL	VAL	LEU	LEU	R	R	16 - 159	10 - 153
1	205	VAL	VAL	CYS	CYS	L	L	16 - 138	10 - 132
2	205	VAL	VAL	CYS	CYS	S	S	16 - 138	10 - 132
1	206	VAL	VAL	GLU	GLU	L	L	16 - 160	10 - 154
2	206	VAL	VAL	GLU	GLU	T	T	16 - 160	10 - 154
1	207	VAL	VAL	VAL	VAL	L	L	16 - 139	10 - 133
2	207	VAL	VAL	VAL	VAL	U	U	16 - 139	10 - 133
1	208	ILE	ILE	LEU	LEU	L	L	17 - 159	11 - 153
2	208	ILE	ILE	LEU	LEU	V	V	17 - 159	11 - 153
1	209	GLU	GLU	VAL	VAL	L	L	15 - 139	9 - 133
2	209	GLU	GLU	VAL	VAL	W	W	15 - 139	9 - 133
1	210	VAL	VAL	GLU	GLU	L	L	16 - 160	10 - 154
2	210	VAL	VAL	GLU	GLU	X	X	16 - 160	10 - 154
1	211	VAL	VAL	VAL	VAL	M	M	16 - 139	10 - 133
2	211	VAL	VAL	VAL	VAL	N	N	16 - 139	10 - 133
1	212	VAL	VAL	VAL	VAL	M	M	16 - 139	10 - 133
2	212	VAL	VAL	VAL	VAL	O	O	16 - 139	10 - 133
1	213	VAL	VAL	VAL	VAL	M	M	16 - 139	10 - 133
2	213	VAL	VAL	VAL	VAL	P	P	16 - 139	10 - 133
1	214	VAL	VAL	VAL	VAL	M	M	16 - 139	10 - 133
2	214	VAL	VAL	VAL	VAL	Q	Q	16 - 139	10 - 133
1	215	VAL	VAL	VAL	VAL	M	M	16 - 139	10 - 133
2	215	VAL	VAL	VAL	VAL	R	R	16 - 139	10 - 133
1	216	VAL	VAL	CYS	CYS	M	M	16 - 138	10 - 132
2	216	VAL	VAL	CYS	CYS	S	S	16 - 138	10 - 132
1	217	VAL	VAL	VAL	VAL	M	M	16 - 139	10 - 133
2	217	VAL	VAL	VAL	VAL	T	T	16 - 139	10 - 133
1	218	VAL	VAL	GLN	GLN	M	M	16 - 140	10 - 134
2	218	VAL	VAL	GLN	GLN	U	U	16 - 140	10 - 134
1	219	ILE	ILE	VAL	VAL	M	M	17 - 139	11 - 133
2	219	ILE	ILE	VAL	VAL	V	V	17 - 139	11 - 133
1	220	VAL	VAL	GLN	GLN	M	M	16 - 140	10 - 134
2	220	VAL	VAL	GLN	GLN	W	W	16 - 140	10 - 134
1	221	VAL	VAL	VAL	VAL	M	M	16 - 139	10 - 133
2	221	VAL	VAL	VAL	VAL	X	X	16 - 139	10 - 133
1	222	VAL	VAL	CYS	CYS	N	N	16 - 138	10 - 132
2	222	VAL	VAL	CYS	CYS	O	O	16 - 138	10 - 132
1	223	GLU	GLU	LEU	LEU	N	N	15 - 159	9 - 153
2	223	GLU	GLU	LEU	LEU	P	P	15 - 159	9 - 153
1	224	VAL	VAL	CYS	CYS	N	N	16 - 138	10 - 132
2	224	VAL	VAL	CYS	CYS	Q	Q	16 - 138	10 - 132
1	225	VAL	VAL	ASN	ASN	N	N	16 - 158	10 - 152
2	225	VAL	VAL	ASN	ASN	R	R	16 - 158	10 - 152
1	226	VAL	VAL	CYS	CYS	N	N	16 - 138	10 - 132
2	226	VAL	VAL	CYS	CYS	S	S	16 - 138	10 - 132
1	227	VAL	VAL	LEU	LEU	N	N	16 - 159	10 - 153
2	227	VAL	VAL	LEU	LEU	T	T	16 - 159	10 - 153
1	228	VAL	VAL	VAL	VAL	N	N	16 - 139	10 - 133
2	228	VAL	VAL	VAL	VAL	U	U	16 - 139	10 - 133
1	229	ILE	ILE	LEU	LEU	N	N	17 - 159	11 - 153
2	229	ILE	ILE	LEU	LEU	V	V	17 - 159	11 - 153
1	230	GLU	GLU	VAL	VAL	N	N	15 - 139	9 - 133
2	230	GLU	GLU	VAL	VAL	W	W	15 - 139	9 - 133
1	231	VAL	VAL	ASN	ASN	N	N	16 - 158	10 - 152
2	231	VAL	VAL	ASN	ASN	X	X	16 - 158	10 - 152
1	232	VAL	VAL	CYS	CYS	O	O	16 - 138	10 - 132
2	232	VAL	VAL	CYS	CYS	P	P	16 - 138	10 - 132
1	233	VAL	VAL	VAL	VAL	O	O	16 - 139	10 - 133
2	233	VAL	VAL	VAL	VAL	Q	Q	16 - 139	10 - 133
1	234	VAL	VAL	CYS	CYS	O	O	16 - 138	10 - 132
2	234	VAL	VAL	CYS	CYS	R	R	16 - 138	10 - 132
1	235	VAL	VAL	VAL	VAL	O	O	16 - 139	10 - 133
2	235	VAL	VAL	VAL	VAL	S	S	16 - 139	10 - 133
1	236	VAL	VAL	CYS	CYS	O	O	16 - 138	10 - 132
2	236	VAL	VAL	CYS	CYS	T	T	16 - 138	10 - 132
1	237	VAL	VAL	VAL	VAL	O	O	16 - 139	10 - 133
2	237	VAL	VAL	VAL	VAL	U	U	16 - 139	10 - 133
1	238	ILE	ILE	CYS	CYS	O	O	17 - 138	11 - 132
2	238	ILE	ILE	CYS	CYS	V	V	17 - 138	11 - 132
1	239	VAL	VAL	VAL	VAL	O	O	16 - 139	10 - 133
2	239	VAL	VAL	VAL	VAL	W	W	16 - 139	10 - 133
1	240	VAL	VAL	CYS	CYS	O	O	16 - 138	10 - 132
2	240	VAL	VAL	CYS	CYS	X	X	16 - 138	10 - 132
1	241	VAL	VAL	CYS	CYS	P	P	16 - 138	10 - 132
2	241	VAL	VAL	CYS	CYS	Q	Q	16 - 138	10 - 132
1	242	VAL	VAL	LEU	LEU	P	P	16 - 159	10 - 153
2	242	VAL	VAL	LEU	LEU	R	R	16 - 159	10 - 153
1	243	VAL	VAL	CYS	CYS	P	P	16 - 138	10 - 132
2	243	VAL	VAL	CYS	CYS	S	S	16 - 138	10 - 132
1	244	VAL	VAL	LEU	LEU	P	P	16 - 159	10 - 153
2	244	VAL	VAL	LEU	LEU	T	T	16 - 159	10 - 153
1	245	VAL	VAL	VAL	VAL	P	P	16 - 139	10 - 133
2	245	VAL	VAL	VAL	VAL	U	U	16 - 139	10 - 133
1	246	ILE	ILE	LEU	LEU	P	P	17 - 159	11 - 153
2	246	ILE	ILE	LEU	LEU	V	V	17 - 159	11 - 153
1	247	GLU	GLU	VAL	VAL	P	P	15 - 139	9 - 133
2	247	GLU	GLU	VAL	VAL	W	W	15 - 139	9 - 133
1	248	VAL	VAL	ASN	ASN	P	P	16 - 158	10 - 152
2	248	VAL	VAL	ASN	ASN	X	X	16 - 158	10 - 152
1	249	VAL	VAL	CYS	CYS	Q	Q	16 - 138	10 - 132
2	249	VAL	VAL	CYS	CYS	R	R	16 - 138	10 - 132
1	250	VAL	VAL	VAL	VAL	Q	Q	16 - 139	10 - 133
2	250	VAL	VAL	VAL	VAL	S	S	16 - 139	10 - 133
1	251	VAL	VAL	CYS	CYS	Q	Q	16 - 138	10 - 132
2	251	VAL	VAL	CYS	CYS	T	T	16 - 138	10 - 132
1	252	VAL	VAL	VAL	VAL	Q	Q	16 - 139	10 - 133
2	252	VAL	VAL	VAL	VAL	U	U	16 - 139	10 - 133
1	253	ILE	ILE	CYS	CYS	Q	Q	17 - 138	11 - 132
2	253	ILE	ILE	CYS	CYS	V	V	17 - 138	11 - 132
1	254	VAL	VAL	VAL	VAL	Q	Q	16 - 139	10 - 133
2	254	VAL	VAL	VAL	VAL	W	W	16 - 139	10 - 133
1	255	VAL	VAL	CYS	CYS	Q	Q	16 - 138	10 - 132
2	255	VAL	VAL	CYS	CYS	X	X	16 - 138	10 - 132
1	256	VAL	VAL	CYS	CYS	R	R	16 - 138	10 - 132
2	256	VAL	VAL	CYS	CYS	S	S	16 - 138	10 - 132
1	257	VAL	VAL	LEU	LEU	R	R	16 - 159	10 - 153
2	257	VAL	VAL	LEU	LEU	T	T	16 - 159	10 - 153
1	258	VAL	VAL	VAL	VAL	R	R	16 - 139	10 - 133
2	258	VAL	VAL	VAL	VAL	U	U	16 - 139	10 - 133
1	259	ILE	ILE	LEU	LEU	R	R	17 - 159	11 - 153
2	259	ILE	ILE	LEU	LEU	V	V	17 - 159	11 - 153
1	260	VAL	VAL	VAL	VAL	R	R	16 - 139	10 - 133
2	260	VAL	VAL	VAL	VAL	W	W	16 - 139	10 - 133
1	261	VAL	VAL	LEU	LEU	R	R	16 - 159	10 - 153
2	261	VAL	VAL	LEU	LEU	X	X	16 - 159	10 - 153
1	262	VAL	VAL	CYS	CYS	S	S	16 - 138	10 - 132
2	262	VAL	VAL	CYS	CYS	T	T	16 - 138	10 - 132
1	263	VAL	VAL	VAL	VAL	S	S	16 - 139	10 - 133
2	263	VAL	VAL	VAL	VAL	U	U	16 - 139	10 - 133
1	264	ILE	ILE	CYS	CYS	S	S	17 - 138	11 - 132
2	264	ILE	ILE	CYS	CYS	V	V	17 - 138	11 - 132
1	265	VAL	VAL	VAL	VAL	S	S	16 - 139	10 - 133
2	265	VAL	VAL	VAL	VAL	W	W	16 - 139	10 - 133
1	266	VAL	VAL	CYS	CYS	S	S	16 - 138	10 - 132
2	266	VAL	VAL	CYS	CYS	X	X	16 - 138	10 - 132
1	267	VAL	VAL	VAL	VAL	T	T	16 - 139	10 - 133
2	267	VAL	VAL	VAL	VAL	U	U	16 - 139	10 - 133
1	268	ILE	ILE	LEU	LEU	T	T	17 - 159	11 - 153
2	268	ILE	ILE	LEU	LEU	V	V	17 - 159	11 - 153
1	269	VAL	VAL	VAL	VAL	T	T	16 - 139	10 - 133
2	269	VAL	VAL	VAL	VAL	W	W	16 - 139	10 - 133
1	270	VAL	VAL	GLU	GLU	T	T	16 - 160	10 - 154
2	270	VAL	VAL	GLU	GLU	X	X	16 - 160	10 - 154
1	271	ILE	ILE	VAL	VAL	U	U	17 - 139	11 - 133
2	271	ILE	ILE	VAL	VAL	V	V	17 - 139	11 - 133
1	272	VAL	VAL	GLN	GLN	U	U	16 - 140	10 - 134
2	272	VAL	VAL	GLN	GLN	W	W	16 - 140	10 - 134
1	273	VAL	VAL	VAL	VAL	U	U	16 - 139	10 - 133
2	273	VAL	VAL	VAL	VAL	X	X	16 - 139	10 - 133
1	274	ILE	ILE	VAL	VAL	V	V	17 - 139	11 - 133
2	274	ILE	ILE	VAL	VAL	W	W	17 - 139	11 - 133
1	275	ILE	ILE	LEU	LEU	V	V	17 - 159	11 - 153
2	275	ILE	ILE	LEU	LEU	X	X	17 - 159	11 - 153
1	276	VAL	VAL	VAL	VAL	W	W	16 - 139	10 - 133
2	276	VAL	VAL	VAL	VAL	X	X	16 - 139	10 - 133

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
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276

Components

#1: Protein

A B C D E F G H I J K L M N O P Q R S ...
Sorting nexin-11

Details:

Mass: 18831.830 Da / Num. of mol.: 24 / Fragment: PX domain
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: SNX11 / Plasmid: pET21a / Production host: Escherichia coli (E. coli) / Strain (production host): Rosetta2 / References: UniProt: Q9Y5W9

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

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 3.57 ų/Da / Density % sol: 65.57 % / Mosaicity: 0.28 °
• Crystal grow: Temperature: 293 K / Method: vapor diffusion / pH: 4.3 ; Details: 0.1 M sodium acetate trihydrate pH 4.3, 1.8 M sodium formate

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: SSRF / Beamline: BL17U1 / Wavelength: 0.979 Å
• Detector: Type: ADSC QUANTUM 315 / Detector: CCD / Date: Sep 28, 2010
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.979 Å / Relative weight: 1
• Reflection: Resolution: 3.5→66.54 Å / Num. obs: 80923 / % possible obs: 99.2 % / Redundancy: 6.3 % / CC_1/2: 0.995 / R_merge(I) obs: 0.131 / R_pim(I) all: 0.056 / R_rim(I) all: 0.143 / Net I/σ(I): 11.3 / Num. measured all: 507560 / Scaling rejects: 517

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	Rmerge(I) obs	Num. measured all	Num. unique obs	CC1/2	Rpim(I) all	Rrim(I) all	Net I/σ(I) obs	% possible all
3.5-3.57	6.4	0.819	27708	4350	0.699	0.347	0.892	2.6	98.6
18.19-66.54	5.2	0.073	3339	646	0.989	0.033	0.08	22.2	96.7

Processing

Software

Name	Version	Classification
Aimless	0.5.32	data scaling
REFMAC	5.8.0253	refinement
PDB_EXTRACT	3.25	data extraction
MOSFLM		data reduction
PHASER		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 4IKB

4ikb

Resolution: 3.5→65.87 Å / Cor.coef. F_o:F_c: 0.902 / Cor.coef. F_o:F_c free: 0.887 / SU B: 28.827 / SU ML: 0.423 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.549
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2654	3921	4.8 %	RANDOM
Rwork	0.2344	-	-	-
obs	0.2359	76927	99.04 %	-

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

Displacement parameters

B_iso max: 254.7 Ų / B_iso mean: 110.066 Ų / B_iso min: 53.42 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-2 Å2	-0 Å2	-0 Å2
2-	-	-1.61 Å2	0 Å2
3-	-	-	3.61 Å2

Refinement step

Cycle: final / Resolution: 3.5→65.87 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	25878	0	0	0	25878
Num. residues	-	-	-	-	3162

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.013	26386
X-RAY DIFFRACTION	r_bond_other_d	0.004	0.017	24890
X-RAY DIFFRACTION	r_angle_refined_deg	1.526	1.644	35634
X-RAY DIFFRACTION	r_angle_other_deg	1.144	1.574	57562
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.722	5	3119
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	27.59	21.014	1588
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.702	15	4740
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.572	15	264
X-RAY DIFFRACTION	r_chiral_restr	0.077	0.2	3291
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	29046
X-RAY DIFFRACTION	r_gen_planes_other	0.004	0.02	5922

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	3697	0.09
1	2	B	3697	0.09
2	1	A	3866	0.1
2	2	C	3866	0.1
3	1	A	3877	0.08
3	2	D	3877	0.08
4	1	A	3888	0.09
4	2	E	3888	0.09
5	1	A	3644	0.08
5	2	F	3644	0.08
6	1	A	3845	0.09
6	2	G	3845	0.09
7	1	A	3794	0.09
7	2	H	3794	0.09
8	1	A	3864	0.09
8	2	I	3864	0.09
9	1	A	3679	0.09
9	2	J	3679	0.09
10	1	A	3757	0.06
10	2	K	3757	0.06
11	1	A	3747	0.09
11	2	L	3747	0.09
12	1	A	3909	0.09
12	2	M	3909	0.09
13	1	A	3711	0.08
13	2	N	3711	0.08
14	1	A	3773	0.08
14	2	O	3773	0.08
15	1	A	3704	0.09
15	2	P	3704	0.09
16	1	A	3847	0.08
16	2	Q	3847	0.08
17	1	A	3695	0.08
17	2	R	3695	0.08
18	1	A	3934	0.07
18	2	S	3934	0.07
19	1	A	3750	0.08
19	2	T	3750	0.08
20	1	A	3811	0.09
20	2	U	3811	0.09
21	1	A	3502	0.06
21	2	V	3502	0.06
22	1	A	3797	0.07
22	2	W	3797	0.07
23	1	A	3716	0.09
23	2	X	3716	0.09
24	1	B	3722	0.1
24	2	C	3722	0.1
25	1	B	4317	0.09
25	2	D	4317	0.09
26	1	B	3722	0.08
26	2	E	3722	0.08
27	1	B	4233	0.09
27	2	F	4233	0.09
28	1	B	3742	0.08
28	2	G	3742	0.08
29	1	B	4314	0.1
29	2	H	4314	0.1
30	1	B	3688	0.08
30	2	I	3688	0.08
31	1	B	4341	0.08
31	2	J	4341	0.08
32	1	B	3631	0.06
32	2	K	3631	0.06
33	1	B	4325	0.09
33	2	L	4325	0.09
34	1	B	3737	0.09
34	2	M	3737	0.09
35	1	B	4320	0.07
35	2	N	4320	0.07
36	1	B	3606	0.07
36	2	O	3606	0.07
37	1	B	4296	0.1
37	2	P	4296	0.1
38	1	B	3669	0.08
38	2	Q	3669	0.08
39	1	B	4219	0.1
39	2	R	4219	0.1
40	1	B	3696	0.08
40	2	S	3696	0.08
41	1	B	4301	0.09
41	2	T	4301	0.09
42	1	B	3615	0.09
42	2	U	3615	0.09
43	1	B	4030	0.08
43	2	V	4030	0.08
44	1	B	3716	0.08
44	2	W	3716	0.08
45	1	B	4286	0.09
45	2	X	4286	0.09
46	1	C	3903	0.11
46	2	D	3903	0.11
47	1	C	3968	0.08
47	2	E	3968	0.08
48	1	C	3659	0.09
48	2	F	3659	0.09
49	1	C	3979	0.09
49	2	G	3979	0.09
50	1	C	3837	0.1
50	2	H	3837	0.1
51	1	C	3870	0.1
51	2	I	3870	0.1
52	1	C	3713	0.1
52	2	J	3713	0.1
53	1	C	3786	0.07
53	2	K	3786	0.07
54	1	C	3809	0.1
54	2	L	3809	0.1
55	1	C	3943	0.09
55	2	M	3943	0.09
56	1	C	3771	0.09
56	2	N	3771	0.09
57	1	C	3763	0.07
57	2	O	3763	0.07
58	1	C	3763	0.1
58	2	P	3763	0.1
59	1	C	3867	0.08
59	2	Q	3867	0.08
60	1	C	3709	0.09
60	2	R	3709	0.09
61	1	C	3893	0.09
61	2	S	3893	0.09
62	1	C	3758	0.1
62	2	T	3758	0.1
63	1	C	3887	0.09
63	2	U	3887	0.09
64	1	C	3527	0.08
64	2	V	3527	0.08
65	1	C	3889	0.07
65	2	W	3889	0.07
66	1	C	3728	0.1
66	2	X	3728	0.1
67	1	D	3906	0.09
67	2	E	3906	0.09
68	1	D	4284	0.07
68	2	F	4284	0.07
69	1	D	3893	0.09
69	2	G	3893	0.09
70	1	D	4423	0.09
70	2	H	4423	0.09
71	1	D	3820	0.09
71	2	I	3820	0.09
72	1	D	4355	0.09
72	2	J	4355	0.09
73	1	D	3742	0.07
73	2	K	3742	0.07
74	1	D	4382	0.09
74	2	L	4382	0.09
75	1	D	3906	0.09
75	2	M	3906	0.09
76	1	D	4353	0.08
76	2	N	4353	0.08
77	1	D	3723	0.08
77	2	O	3723	0.08
78	1	D	4338	0.09
78	2	P	4338	0.09
79	1	D	3783	0.08
79	2	Q	3783	0.08
80	1	D	4261	0.1
80	2	R	4261	0.1
81	1	D	3877	0.08
81	2	S	3877	0.08
82	1	D	4359	0.07
82	2	T	4359	0.07
83	1	D	3770	0.1
83	2	U	3770	0.1
84	1	D	4025	0.08
84	2	V	4025	0.08
85	1	D	3793	0.08
85	2	W	3793	0.08
86	1	D	4366	0.08
86	2	X	4366	0.08
87	1	E	3692	0.08
87	2	F	3692	0.08
88	1	E	3943	0.07
88	2	G	3943	0.07
89	1	E	3845	0.08
89	2	H	3845	0.08
90	1	E	3880	0.06
90	2	I	3880	0.06
91	1	E	3725	0.09
91	2	J	3725	0.09
92	1	E	3787	0.07
92	2	K	3787	0.07
93	1	E	3799	0.09
93	2	L	3799	0.09
94	1	E	3949	0.09
94	2	M	3949	0.09
95	1	E	3757	0.07
95	2	N	3757	0.07
96	1	E	3792	0.06
96	2	O	3792	0.06
97	1	E	3746	0.09
97	2	P	3746	0.09
98	1	E	3864	0.08
98	2	Q	3864	0.08
99	1	E	3729	0.08
99	2	R	3729	0.08
100	1	E	3904	0.07
100	2	S	3904	0.07
101	1	E	3792	0.09
101	2	T	3792	0.09
102	1	E	3855	0.08
102	2	U	3855	0.08
103	1	E	3542	0.07
103	2	V	3542	0.07
104	1	E	3863	0.06
104	2	W	3863	0.06
105	1	E	3758	0.09
105	2	X	3758	0.09
106	1	F	3692	0.08
106	2	G	3692	0.08
107	1	F	4247	0.08
107	2	H	4247	0.08
108	1	F	3620	0.08
108	2	I	3620	0.08
109	1	F	4267	0.07
109	2	J	4267	0.07
110	1	F	3585	0.07
110	2	K	3585	0.07
111	1	F	4230	0.1
111	2	L	4230	0.1
112	1	F	3698	0.09
112	2	M	3698	0.09
113	1	F	4229	0.08
113	2	N	4229	0.08
114	1	F	3565	0.07
114	2	O	3565	0.07
115	1	F	4208	0.09
115	2	P	4208	0.09
116	1	F	3630	0.08
116	2	Q	3630	0.08
117	1	F	4189	0.1
117	2	R	4189	0.1
118	1	F	3655	0.08
118	2	S	3655	0.08
119	1	F	4237	0.08
119	2	T	4237	0.08
120	1	F	3577	0.09
120	2	U	3577	0.09
121	1	F	3990	0.08
121	2	V	3990	0.08
122	1	F	3669	0.08
122	2	W	3669	0.08
123	1	F	4211	0.1
123	2	X	4211	0.1
124	1	G	3858	0.08
124	2	H	3858	0.08
125	1	G	3877	0.07
125	2	I	3877	0.07
126	1	G	3743	0.09
126	2	J	3743	0.09
127	1	G	3777	0.06
127	2	K	3777	0.06
128	1	G	3838	0.08
128	2	L	3838	0.08
129	1	G	3894	0.09
129	2	M	3894	0.09
130	1	G	3798	0.07
130	2	N	3798	0.07
131	1	G	3789	0.06
131	2	O	3789	0.06
132	1	G	3786	0.09
132	2	P	3786	0.09
133	1	G	3871	0.08
133	2	Q	3871	0.08
134	1	G	3722	0.08
134	2	R	3722	0.08
135	1	G	3878	0.08
135	2	S	3878	0.08
136	1	G	3784	0.09
136	2	T	3784	0.09
137	1	G	3849	0.08
137	2	U	3849	0.08
138	1	G	3530	0.07
138	2	V	3530	0.07
139	1	G	3893	0.06
139	2	W	3893	0.06
140	1	G	3739	0.09
140	2	X	3739	0.09
141	1	H	3786	0.08
141	2	I	3786	0.08
142	1	H	4318	0.09
142	2	J	4318	0.09
143	1	H	3728	0.07
143	2	K	3728	0.07
144	1	H	4404	0.09
144	2	L	4404	0.09
145	1	H	3838	0.09
145	2	M	3838	0.09
146	1	H	4333	0.08
146	2	N	4333	0.08
147	1	H	3718	0.07
147	2	O	3718	0.07
148	1	H	4317	0.1
148	2	P	4317	0.1
149	1	H	3762	0.09
149	2	Q	3762	0.09
150	1	H	4267	0.1
150	2	R	4267	0.1
151	1	H	3810	0.08
151	2	S	3810	0.08
152	1	H	4321	0.09
152	2	T	4321	0.09
153	1	H	3716	0.1
153	2	U	3716	0.1
154	1	H	3998	0.09
154	2	V	3998	0.09
155	1	H	3799	0.08
155	2	W	3799	0.08
156	1	H	4320	0.1
156	2	X	4320	0.1
157	1	I	3670	0.09
157	2	J	3670	0.09
158	1	I	3722	0.06
158	2	K	3722	0.06
159	1	I	3739	0.09
159	2	L	3739	0.09
160	1	I	3841	0.09
160	2	M	3841	0.09
161	1	I	3709	0.07
161	2	N	3709	0.07
162	1	I	3754	0.06
162	2	O	3754	0.06
163	1	I	3717	0.09
163	2	P	3717	0.09
164	1	I	3842	0.08
164	2	Q	3842	0.08
165	1	I	3702	0.08
165	2	R	3702	0.08
166	1	I	3869	0.09
166	2	S	3869	0.09
167	1	I	3746	0.08
167	2	T	3746	0.08
168	1	I	3798	0.09
168	2	U	3798	0.09
169	1	I	3475	0.06
169	2	V	3475	0.06
170	1	I	3784	0.08
170	2	W	3784	0.08
171	1	I	3711	0.08
171	2	X	3711	0.08
172	1	J	3625	0.07
172	2	K	3625	0.07
173	1	J	4320	0.09
173	2	L	4320	0.09
174	1	J	3721	0.09
174	2	M	3721	0.09
175	1	J	4364	0.08
175	2	N	4364	0.08
176	1	J	3618	0.07
176	2	O	3618	0.07
177	1	J	4281	0.09
177	2	P	4281	0.09
178	1	J	3662	0.09
178	2	Q	3662	0.09
179	1	J	4240	0.09
179	2	R	4240	0.09
180	1	J	3691	0.08
180	2	S	3691	0.08
181	1	J	4308	0.09
181	2	T	4308	0.09
182	1	J	3611	0.09
182	2	U	3611	0.09
183	1	J	4042	0.07
183	2	V	4042	0.07
184	1	J	3718	0.09
184	2	W	3718	0.09
185	1	J	4299	0.09
185	2	X	4299	0.09
186	1	K	3692	0.08
186	2	L	3692	0.08
187	1	K	3796	0.06
187	2	M	3796	0.06
188	1	K	3638	0.06
188	2	N	3638	0.06
189	1	K	3784	0.05
189	2	O	3784	0.05
190	1	K	3637	0.07
190	2	P	3637	0.07
191	1	K	3743	0.05
191	2	Q	3743	0.05
192	1	K	3615	0.06
192	2	R	3615	0.06
193	1	K	3767	0.06
193	2	S	3767	0.06
194	1	K	3669	0.07
194	2	T	3669	0.07
195	1	K	3773	0.07
195	2	U	3773	0.07
196	1	K	3545	0.06
196	2	V	3545	0.06
197	1	K	3747	0.05
197	2	W	3747	0.05
198	1	K	3638	0.08
198	2	X	3638	0.08
199	1	L	3790	0.1
199	2	M	3790	0.1
200	1	L	4364	0.07
200	2	N	4364	0.07
201	1	L	3670	0.08
201	2	O	3670	0.08
202	1	L	4351	0.09
202	2	P	4351	0.09
203	1	L	3754	0.09
203	2	Q	3754	0.09
204	1	L	4232	0.1
204	2	R	4232	0.1
205	1	L	3761	0.09
205	2	S	3761	0.09
206	1	L	4308	0.1
206	2	T	4308	0.1
207	1	L	3701	0.09
207	2	U	3701	0.09
208	1	L	4012	0.08
208	2	V	4012	0.08
209	1	L	3798	0.09
209	2	W	3798	0.09
210	1	L	4306	0.1
210	2	X	4306	0.1
211	1	M	3762	0.08
211	2	N	3762	0.08
212	1	M	3796	0.07
212	2	O	3796	0.07
213	1	M	3746	0.1
213	2	P	3746	0.1
214	1	M	3858	0.08
214	2	Q	3858	0.08
215	1	M	3732	0.09
215	2	R	3732	0.09
216	1	M	3916	0.08
216	2	S	3916	0.08
217	1	M	3794	0.09
217	2	T	3794	0.09
218	1	M	3846	0.09
218	2	U	3846	0.09
219	1	M	3546	0.07
219	2	V	3546	0.07
220	1	M	3829	0.08
220	2	W	3829	0.08
221	1	M	3760	0.09
221	2	X	3760	0.09
222	1	N	3628	0.07
222	2	O	3628	0.07
223	1	N	4354	0.08
223	2	P	4354	0.08
224	1	N	3711	0.07
224	2	Q	3711	0.07
225	1	N	4261	0.09
225	2	R	4261	0.09
226	1	N	3724	0.07
226	2	S	3724	0.07
227	1	N	4300	0.08
227	2	T	4300	0.08
228	1	N	3659	0.08
228	2	U	3659	0.08
229	1	N	4025	0.07
229	2	V	4025	0.07
230	1	N	3770	0.07
230	2	W	3770	0.07
231	1	N	4278	0.08
231	2	X	4278	0.08
232	1	O	3624	0.09
232	2	P	3624	0.09
233	1	O	3738	0.07
233	2	Q	3738	0.07
234	1	O	3604	0.07
234	2	R	3604	0.07
235	1	O	3792	0.07
235	2	S	3792	0.07
236	1	O	3659	0.08
236	2	T	3659	0.08
237	1	O	3748	0.07
237	2	U	3748	0.07
238	1	O	3532	0.06
238	2	V	3532	0.06
239	1	O	3717	0.05
239	2	W	3717	0.05
240	1	O	3628	0.08
240	2	X	3628	0.08
241	1	P	3724	0.08
241	2	Q	3724	0.08
242	1	P	4265	0.11
242	2	R	4265	0.11
243	1	P	3743	0.09
243	2	S	3743	0.09
244	1	P	4324	0.09
244	2	T	4324	0.09
245	1	P	3684	0.09
245	2	U	3684	0.09
246	1	P	4002	0.08
246	2	V	4002	0.08
247	1	P	3757	0.08
247	2	W	3757	0.08
248	1	P	4300	0.09
248	2	X	4300	0.09
249	1	Q	3692	0.07
249	2	R	3692	0.07
250	1	Q	3884	0.08
250	2	S	3884	0.08
251	1	Q	3735	0.08
251	2	T	3735	0.08
252	1	Q	3810	0.06
252	2	U	3810	0.06
253	1	Q	3490	0.06
253	2	V	3490	0.06
254	1	Q	3819	0.07
254	2	W	3819	0.07
255	1	Q	3707	0.08
255	2	X	3707	0.08
256	1	R	3735	0.08
256	2	S	3735	0.08
257	1	R	4260	0.1
257	2	T	4260	0.1
258	1	R	3649	0.08
258	2	U	3649	0.08
259	1	R	3974	0.1
259	2	V	3974	0.1
260	1	R	3702	0.08
260	2	W	3702	0.08
261	1	R	4250	0.11
261	2	X	4250	0.11
262	1	S	3790	0.08
262	2	T	3790	0.08
263	1	S	3881	0.07
263	2	U	3881	0.07
264	1	S	3516	0.06
264	2	V	3516	0.06
265	1	S	3832	0.05
265	2	W	3832	0.05
266	1	S	3759	0.08
266	2	X	3759	0.08
267	1	T	3707	0.1
267	2	U	3707	0.1
268	1	T	4036	0.07
268	2	V	4036	0.07
269	1	T	3729	0.08
269	2	W	3729	0.08
270	1	T	4350	0.08
270	2	X	4350	0.08
271	1	U	3519	0.08
271	2	V	3519	0.08
272	1	U	3778	0.06
272	2	W	3778	0.06
273	1	U	3663	0.1
273	2	X	3663	0.1
274	1	V	3542	0.07
274	2	W	3542	0.07
275	1	V	4040	0.07
275	2	X	4040	0.07
276	1	W	3715	0.09
276	2	X	3715	0.09

LS refinement shell

Resolution: 3.5→3.591 Å / R_factor R_free error: 0 / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.384	309	-
Rwork	0.339	5576	-
all	-	5885	-
obs	-	-	98.77 %