PDB-5dst: Crystal structure of human PRMT8 in complex with SAH

Basic information

• Entry: Database: PDB / ID: 5dst
• Title: Crystal structure of human PRMT8 in complex with SAH
• Components: Protein arginine N-methyltransferase 8
• Keywords: TRANSFERASE / methyltransferase

Function / homology

Function:

protein-arginine omega-N monomethyltransferase activity / histone H4 methyltransferase activity / peptidyl-arginine methylation / type I protein arginine methyltransferase / protein-arginine omega-N asymmetric methyltransferase activity / regulation of protein binding / protein methylation / S-adenosylmethionine-dependent methyltransferase activity / S-adenosyl-L-methionine binding / protein homooligomerization / cytoplasmic side of plasma membrane / enzyme binding / protein homodimerization activity / identical protein binding / plasma membrane

Domain/homology:

Ribosomal protein L11 methyltransferase (PrmA) / Hnrnp arginine n-methyltransferase1 / Hnrnp arginine n-methyltransferase1 / Protein arginine N-methyltransferase / SAM-dependent methyltransferase PRMT-type domain profile. / Vaccinia Virus protein VP39 / Distorted Sandwich / S-adenosyl-L-methionine-dependent methyltransferase superfamily / Rossmann fold / 3-Layer(aba) Sandwich / Mainly Beta / Alpha Beta

Component:

S-ADENOSYL-L-HOMOCYSTEINE / Protein arginine N-methyltransferase 8

• Biological species: Homo sapiens (human)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / Resolution: 2.963 Å
• Authors: Toma-Fukai, S. / Shimizu, T.

Funding support

Japan, 1items

Organization	Grant number	Country
		Japan

• Citation: Journal: J.Mol.Biol. / Year: 2016; Title: Novel helical assembly in arginine methyltransferase 8; Authors: Toma-Fukai, S. / Kim, J.D. / Park, K.E. / Kuwabara, N. / Shimizu, N. / Krayukhina, E. / Uchiyama, S. / Fukamizu, A. / Shimizu, T.

History

Deposition	Sep 17, 2015	Deposition site: RCSB / Processing site: PDBJ
Revision 1.0	Feb 24, 2016	Provider: repository / Type: Initial release
Revision 1.1	Apr 20, 2016	Group: Database references
Revision 1.2	Feb 19, 2020	Group: Data collection / Database references / Derived calculations Category: citation / diffrn_source / pdbx_struct_oper_list Item: _citation.journal_id_CSD / _diffrn_source.pdbx_synchrotron_site / _pdbx_struct_oper_list.symmetry_operation
Revision 1.3	Mar 20, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / 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

Assembly

Deposited unit

A: Protein arginine N-methyltransferase 8

B: Protein arginine N-methyltransferase 8

C: Protein arginine N-methyltransferase 8

D: Protein arginine N-methyltransferase 8

E: Protein arginine N-methyltransferase 8

F: Protein arginine N-methyltransferase 8

G: Protein arginine N-methyltransferase 8

H: Protein arginine N-methyltransferase 8

I: Protein arginine N-methyltransferase 8

J: Protein arginine N-methyltransferase 8

K: Protein arginine N-methyltransferase 8

L: Protein arginine N-methyltransferase 8

M: Protein arginine N-methyltransferase 8

N: Protein arginine N-methyltransferase 8

O: Protein arginine N-methyltransferase 8

hetero molecules

Summary:

• 583 kDa, 15 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	583,448	30
Polymers	577,681	15
Non-polymers	5,766	15
Water	0

1

A: Protein arginine N-methyltransferase 8

B: Protein arginine N-methyltransferase 8

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	77,793	4
Polymers	77,024	2
Non-polymers	769	2
Water	0

Symmetry operations:

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

Calculated values:

Buried area	3330 Å2
ΔGint	-33 kcal/mol
Surface area	26800 Å2
Method	PISA

2

C: Protein arginine N-methyltransferase 8

D: Protein arginine N-methyltransferase 8

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	77,793	4
Polymers	77,024	2
Non-polymers	769	2
Water	0

Symmetry operations:

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

Calculated values:

Buried area	3300 Å2
ΔGint	-33 kcal/mol
Surface area	26900 Å2
Method	PISA

3

E: Protein arginine N-methyltransferase 8

F: Protein arginine N-methyltransferase 8

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	77,793	4
Polymers	77,024	2
Non-polymers	769	2
Water	0

Symmetry operations:

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

Calculated values:

Buried area	3330 Å2
ΔGint	-33 kcal/mol
Surface area	26890 Å2
Method	PISA

4

G: Protein arginine N-methyltransferase 8

H: Protein arginine N-methyltransferase 8

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	77,793	4
Polymers	77,024	2
Non-polymers	769	2
Water	0

Symmetry operations:

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

Calculated values:

Buried area	3310 Å2
ΔGint	-33 kcal/mol
Surface area	26850 Å2
Method	PISA

5

I: Protein arginine N-methyltransferase 8

J: Protein arginine N-methyltransferase 8

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	77,793	4
Polymers	77,024	2
Non-polymers	769	2
Water	0

Symmetry operations:

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

Calculated values:

Buried area	3290 Å2
ΔGint	-33 kcal/mol
Surface area	26920 Å2
Method	PISA

6

K: Protein arginine N-methyltransferase 8

L: Protein arginine N-methyltransferase 8

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	77,793	4
Polymers	77,024	2
Non-polymers	769	2
Water	0

Symmetry operations:

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

Calculated values:

Buried area	3310 Å2
ΔGint	-33 kcal/mol
Surface area	26820 Å2
Method	PISA

7

M: Protein arginine N-methyltransferase 8

N: Protein arginine N-methyltransferase 8

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	77,793	4
Polymers	77,024	2
Non-polymers	769	2
Water	0

Symmetry operations:

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

Calculated values:

Buried area	3290 Å2
ΔGint	-33 kcal/mol
Surface area	26850 Å2
Method	PISA

8

O: Protein arginine N-methyltransferase 8

hetero molecules

O: Protein arginine N-methyltransferase 8

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	77,793	4
Polymers	77,024	2
Non-polymers	769	2
Water	0

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	2_656	-x+1,y,-z+1	1

Calculated values:

Buried area	3260 Å2
ΔGint	-33 kcal/mol
Surface area	26880 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	199.983, 130.943, 294.377
Angle α, β, γ (deg.)	90.00, 106.48, 90.00
Int Tables number	5
Space group name H-M	C121

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	B
2	15	C
1	16	B
2	16	D
1	17	B
2	17	E
1	18	B
2	18	F
1	19	B
2	19	G
1	20	B
2	20	H
1	21	B
2	21	I
1	22	B
2	22	J
1	23	B
2	23	K
1	24	B
2	24	L
1	25	B
2	25	M
1	26	B
2	26	N
1	27	B
2	27	O
1	28	C
2	28	D
1	29	C
2	29	E
1	30	C
2	30	F
1	31	C
2	31	G
1	32	C
2	32	H
1	33	C
2	33	I
1	34	C
2	34	J
1	35	C
2	35	K
1	36	C
2	36	L
1	37	C
2	37	M
1	38	C
2	38	N
1	39	C
2	39	O
1	40	D
2	40	E
1	41	D
2	41	F
1	42	D
2	42	G
1	43	D
2	43	H
1	44	D
2	44	I
1	45	D
2	45	J
1	46	D
2	46	K
1	47	D
2	47	L
1	48	D
2	48	M
1	49	D
2	49	N
1	50	D
2	50	O
1	51	E
2	51	F
1	52	E
2	52	G
1	53	E
2	53	H
1	54	E
2	54	I
1	55	E
2	55	J
1	56	E
2	56	K
1	57	E
2	57	L
1	58	E
2	58	M
1	59	E
2	59	N
1	60	E
2	60	O
1	61	F
2	61	G
1	62	F
2	62	H
1	63	F
2	63	I
1	64	F
2	64	J
1	65	F
2	65	K
1	66	F
2	66	L
1	67	F
2	67	M
1	68	F
2	68	N
1	69	F
2	69	O
1	70	G
2	70	H
1	71	G
2	71	I
1	72	G
2	72	J
1	73	G
2	73	K
1	74	G
2	74	L
1	75	G
2	75	M
1	76	G
2	76	N
1	77	G
2	77	O
1	78	H
2	78	I
1	79	H
2	79	J
1	80	H
2	80	K
1	81	H
2	81	L
1	82	H
2	82	M
1	83	H
2	83	N
1	84	H
2	84	O
1	85	I
2	85	J
1	86	I
2	86	K
1	87	I
2	87	L
1	88	I
2	88	M
1	89	I
2	89	N
1	90	I
2	90	O
1	91	J
2	91	K
1	92	J
2	92	L
1	93	J
2	93	M
1	94	J
2	94	N
1	95	J
2	95	O
1	96	K
2	96	L
1	97	K
2	97	M
1	98	K
2	98	N
1	99	K
2	99	O
1	100	L
2	100	M
1	101	L
2	101	N
1	102	L
2	102	O
1	103	M
2	103	N
1	104	M
2	104	O
1	105	N
2	105	O

NCS domain segments:

Component-ID: 1 / Refine code: 1

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	SER	SER	ARG	ARG	A	A	79 - 394	17 - 332
2	1	SER	SER	ARG	ARG	B	B	79 - 394	17 - 332
1	2	SER	SER	MET	MET	A	A	79 - 393	17 - 331
2	2	SER	SER	MET	MET	C	C	79 - 393	17 - 331
1	3	SER	SER	ARG	ARG	A	A	79 - 394	17 - 332
2	3	SER	SER	ARG	ARG	D	D	79 - 394	17 - 332
1	4	SER	SER	ARG	ARG	A	A	79 - 394	17 - 332
2	4	SER	SER	ARG	ARG	E	E	79 - 394	17 - 332
1	5	SER	SER	MET	MET	A	A	79 - 393	17 - 331
2	5	SER	SER	MET	MET	F	F	79 - 393	17 - 331
1	6	SER	SER	ARG	ARG	A	A	79 - 394	17 - 332
2	6	SER	SER	ARG	ARG	G	G	79 - 394	17 - 332
1	7	SER	SER	MET	MET	A	A	79 - 393	17 - 331
2	7	SER	SER	MET	MET	H	H	79 - 393	17 - 331
1	8	SER	SER	MET	MET	A	A	79 - 393	17 - 331
2	8	SER	SER	MET	MET	I	I	79 - 393	17 - 331
1	9	SER	SER	ARG	ARG	A	A	79 - 394	17 - 332
2	9	SER	SER	ARG	ARG	J	J	79 - 394	17 - 332
1	10	SER	SER	ARG	ARG	A	A	79 - 394	17 - 332
2	10	SER	SER	ARG	ARG	K	K	79 - 394	17 - 332
1	11	SER	SER	ARG	ARG	A	A	79 - 394	17 - 332
2	11	SER	SER	ARG	ARG	L	L	79 - 394	17 - 332
1	12	SER	SER	ARG	ARG	A	A	79 - 394	17 - 332
2	12	SER	SER	ARG	ARG	M	M	79 - 394	17 - 332
1	13	SER	SER	ARG	ARG	A	A	79 - 394	17 - 332
2	13	SER	SER	ARG	ARG	N	N	79 - 394	17 - 332
1	14	SER	SER	ARG	ARG	A	A	79 - 394	17 - 332
2	14	SER	SER	ARG	ARG	O	O	79 - 394	17 - 332
1	15	SER	SER	MET	MET	B	B	79 - 393	17 - 331
2	15	SER	SER	MET	MET	C	C	79 - 393	17 - 331
1	16	SER	SER	ARG	ARG	B	B	79 - 394	17 - 332
2	16	SER	SER	ARG	ARG	D	D	79 - 394	17 - 332
1	17	SER	SER	ARG	ARG	B	B	79 - 394	17 - 332
2	17	SER	SER	ARG	ARG	E	E	79 - 394	17 - 332
1	18	SER	SER	MET	MET	B	B	79 - 393	17 - 331
2	18	SER	SER	MET	MET	F	F	79 - 393	17 - 331
1	19	SER	SER	ARG	ARG	B	B	79 - 394	17 - 332
2	19	SER	SER	ARG	ARG	G	G	79 - 394	17 - 332
1	20	SER	SER	MET	MET	B	B	79 - 393	17 - 331
2	20	SER	SER	MET	MET	H	H	79 - 393	17 - 331
1	21	SER	SER	MET	MET	B	B	79 - 393	17 - 331
2	21	SER	SER	MET	MET	I	I	79 - 393	17 - 331
1	22	SER	SER	ARG	ARG	B	B	79 - 394	17 - 332
2	22	SER	SER	ARG	ARG	J	J	79 - 394	17 - 332
1	23	SER	SER	ARG	ARG	B	B	79 - 394	17 - 332
2	23	SER	SER	ARG	ARG	K	K	79 - 394	17 - 332
1	24	SER	SER	ARG	ARG	B	B	79 - 394	17 - 332
2	24	SER	SER	ARG	ARG	L	L	79 - 394	17 - 332
1	25	SER	SER	ARG	ARG	B	B	79 - 394	17 - 332
2	25	SER	SER	ARG	ARG	M	M	79 - 394	17 - 332
1	26	SER	SER	ARG	ARG	B	B	79 - 394	17 - 332
2	26	SER	SER	ARG	ARG	N	N	79 - 394	17 - 332
1	27	SER	SER	ARG	ARG	B	B	79 - 394	17 - 332
2	27	SER	SER	ARG	ARG	O	O	79 - 394	17 - 332
1	28	SER	SER	MET	MET	C	C	79 - 393	17 - 331
2	28	SER	SER	MET	MET	D	D	79 - 393	17 - 331
1	29	SER	SER	MET	MET	C	C	79 - 393	17 - 331
2	29	SER	SER	MET	MET	E	E	79 - 393	17 - 331
1	30	ASP	ASP	ARG	ARG	C	C	78 - 394	16 - 332
2	30	ASP	ASP	ARG	ARG	F	F	78 - 394	16 - 332
1	31	SER	SER	MET	MET	C	C	79 - 393	17 - 331
2	31	SER	SER	MET	MET	G	G	79 - 393	17 - 331
1	32	ASP	ASP	ARG	ARG	C	C	78 - 394	16 - 332
2	32	ASP	ASP	ARG	ARG	H	H	78 - 394	16 - 332
1	33	ASP	ASP	ARG	ARG	C	C	78 - 394	16 - 332
2	33	ASP	ASP	ARG	ARG	I	I	78 - 394	16 - 332
1	34	SER	SER	MET	MET	C	C	79 - 393	17 - 331
2	34	SER	SER	MET	MET	J	J	79 - 393	17 - 331
1	35	SER	SER	MET	MET	C	C	79 - 393	17 - 331
2	35	SER	SER	MET	MET	K	K	79 - 393	17 - 331
1	36	SER	SER	MET	MET	C	C	79 - 393	17 - 331
2	36	SER	SER	MET	MET	L	L	79 - 393	17 - 331
1	37	SER	SER	MET	MET	C	C	79 - 393	17 - 331
2	37	SER	SER	MET	MET	M	M	79 - 393	17 - 331
1	38	SER	SER	MET	MET	C	C	79 - 393	17 - 331
2	38	SER	SER	MET	MET	N	N	79 - 393	17 - 331
1	39	SER	SER	MET	MET	C	C	79 - 393	17 - 331
2	39	SER	SER	MET	MET	O	O	79 - 393	17 - 331
1	40	SER	SER	ARG	ARG	D	D	79 - 394	17 - 332
2	40	SER	SER	ARG	ARG	E	E	79 - 394	17 - 332
1	41	SER	SER	MET	MET	D	D	79 - 393	17 - 331
2	41	SER	SER	MET	MET	F	F	79 - 393	17 - 331
1	42	SER	SER	ARG	ARG	D	D	79 - 394	17 - 332
2	42	SER	SER	ARG	ARG	G	G	79 - 394	17 - 332
1	43	SER	SER	MET	MET	D	D	79 - 393	17 - 331
2	43	SER	SER	MET	MET	H	H	79 - 393	17 - 331
1	44	SER	SER	MET	MET	D	D	79 - 393	17 - 331
2	44	SER	SER	MET	MET	I	I	79 - 393	17 - 331
1	45	SER	SER	ARG	ARG	D	D	79 - 394	17 - 332
2	45	SER	SER	ARG	ARG	J	J	79 - 394	17 - 332
1	46	SER	SER	ARG	ARG	D	D	79 - 394	17 - 332
2	46	SER	SER	ARG	ARG	K	K	79 - 394	17 - 332
1	47	SER	SER	ARG	ARG	D	D	79 - 394	17 - 332
2	47	SER	SER	ARG	ARG	L	L	79 - 394	17 - 332
1	48	SER	SER	ARG	ARG	D	D	79 - 394	17 - 332
2	48	SER	SER	ARG	ARG	M	M	79 - 394	17 - 332
1	49	SER	SER	ARG	ARG	D	D	79 - 394	17 - 332
2	49	SER	SER	ARG	ARG	N	N	79 - 394	17 - 332
1	50	SER	SER	ARG	ARG	D	D	79 - 394	17 - 332
2	50	SER	SER	ARG	ARG	O	O	79 - 394	17 - 332
1	51	SER	SER	MET	MET	E	E	79 - 393	17 - 331
2	51	SER	SER	MET	MET	F	F	79 - 393	17 - 331
1	52	SER	SER	ARG	ARG	E	E	79 - 394	17 - 332
2	52	SER	SER	ARG	ARG	G	G	79 - 394	17 - 332
1	53	SER	SER	MET	MET	E	E	79 - 393	17 - 331
2	53	SER	SER	MET	MET	H	H	79 - 393	17 - 331
1	54	SER	SER	MET	MET	E	E	79 - 393	17 - 331
2	54	SER	SER	MET	MET	I	I	79 - 393	17 - 331
1	55	SER	SER	ARG	ARG	E	E	79 - 394	17 - 332
2	55	SER	SER	ARG	ARG	J	J	79 - 394	17 - 332
1	56	SER	SER	ARG	ARG	E	E	79 - 394	17 - 332
2	56	SER	SER	ARG	ARG	K	K	79 - 394	17 - 332
1	57	SER	SER	ARG	ARG	E	E	79 - 394	17 - 332
2	57	SER	SER	ARG	ARG	L	L	79 - 394	17 - 332
1	58	SER	SER	ARG	ARG	E	E	79 - 394	17 - 332
2	58	SER	SER	ARG	ARG	M	M	79 - 394	17 - 332
1	59	SER	SER	ARG	ARG	E	E	79 - 394	17 - 332
2	59	SER	SER	ARG	ARG	N	N	79 - 394	17 - 332
1	60	SER	SER	ARG	ARG	E	E	79 - 394	17 - 332
2	60	SER	SER	ARG	ARG	O	O	79 - 394	17 - 332
1	61	SER	SER	MET	MET	F	F	79 - 393	17 - 331
2	61	SER	SER	MET	MET	G	G	79 - 393	17 - 331
1	62	ASP	ASP	ARG	ARG	F	F	78 - 394	16 - 332
2	62	ASP	ASP	ARG	ARG	H	H	78 - 394	16 - 332
1	63	ASP	ASP	ARG	ARG	F	F	78 - 394	16 - 332
2	63	ASP	ASP	ARG	ARG	I	I	78 - 394	16 - 332
1	64	SER	SER	MET	MET	F	F	79 - 393	17 - 331
2	64	SER	SER	MET	MET	J	J	79 - 393	17 - 331
1	65	SER	SER	MET	MET	F	F	79 - 393	17 - 331
2	65	SER	SER	MET	MET	K	K	79 - 393	17 - 331
1	66	SER	SER	MET	MET	F	F	79 - 393	17 - 331
2	66	SER	SER	MET	MET	L	L	79 - 393	17 - 331
1	67	SER	SER	MET	MET	F	F	79 - 393	17 - 331
2	67	SER	SER	MET	MET	M	M	79 - 393	17 - 331
1	68	SER	SER	MET	MET	F	F	79 - 393	17 - 331
2	68	SER	SER	MET	MET	N	N	79 - 393	17 - 331
1	69	SER	SER	MET	MET	F	F	79 - 393	17 - 331
2	69	SER	SER	MET	MET	O	O	79 - 393	17 - 331
1	70	SER	SER	MET	MET	G	G	79 - 393	17 - 331
2	70	SER	SER	MET	MET	H	H	79 - 393	17 - 331
1	71	SER	SER	MET	MET	G	G	79 - 393	17 - 331
2	71	SER	SER	MET	MET	I	I	79 - 393	17 - 331
1	72	SER	SER	ARG	ARG	G	G	79 - 394	17 - 332
2	72	SER	SER	ARG	ARG	J	J	79 - 394	17 - 332
1	73	SER	SER	ARG	ARG	G	G	79 - 394	17 - 332
2	73	SER	SER	ARG	ARG	K	K	79 - 394	17 - 332
1	74	SER	SER	ARG	ARG	G	G	79 - 394	17 - 332
2	74	SER	SER	ARG	ARG	L	L	79 - 394	17 - 332
1	75	SER	SER	ARG	ARG	G	G	79 - 394	17 - 332
2	75	SER	SER	ARG	ARG	M	M	79 - 394	17 - 332
1	76	SER	SER	ARG	ARG	G	G	79 - 394	17 - 332
2	76	SER	SER	ARG	ARG	N	N	79 - 394	17 - 332
1	77	SER	SER	ARG	ARG	G	G	79 - 394	17 - 332
2	77	SER	SER	ARG	ARG	O	O	79 - 394	17 - 332
1	78	ASP	ASP	ARG	ARG	H	H	78 - 394	16 - 332
2	78	ASP	ASP	ARG	ARG	I	I	78 - 394	16 - 332
1	79	SER	SER	MET	MET	H	H	79 - 393	17 - 331
2	79	SER	SER	MET	MET	J	J	79 - 393	17 - 331
1	80	SER	SER	MET	MET	H	H	79 - 393	17 - 331
2	80	SER	SER	MET	MET	K	K	79 - 393	17 - 331
1	81	SER	SER	MET	MET	H	H	79 - 393	17 - 331
2	81	SER	SER	MET	MET	L	L	79 - 393	17 - 331
1	82	SER	SER	MET	MET	H	H	79 - 393	17 - 331
2	82	SER	SER	MET	MET	M	M	79 - 393	17 - 331
1	83	SER	SER	MET	MET	H	H	79 - 393	17 - 331
2	83	SER	SER	MET	MET	N	N	79 - 393	17 - 331
1	84	SER	SER	MET	MET	H	H	79 - 393	17 - 331
2	84	SER	SER	MET	MET	O	O	79 - 393	17 - 331
1	85	SER	SER	MET	MET	I	I	79 - 393	17 - 331
2	85	SER	SER	MET	MET	J	J	79 - 393	17 - 331
1	86	SER	SER	MET	MET	I	I	79 - 393	17 - 331
2	86	SER	SER	MET	MET	K	K	79 - 393	17 - 331
1	87	SER	SER	MET	MET	I	I	79 - 393	17 - 331
2	87	SER	SER	MET	MET	L	L	79 - 393	17 - 331
1	88	SER	SER	MET	MET	I	I	79 - 393	17 - 331
2	88	SER	SER	MET	MET	M	M	79 - 393	17 - 331
1	89	SER	SER	MET	MET	I	I	79 - 393	17 - 331
2	89	SER	SER	MET	MET	N	N	79 - 393	17 - 331
1	90	SER	SER	MET	MET	I	I	79 - 393	17 - 331
2	90	SER	SER	MET	MET	O	O	79 - 393	17 - 331
1	91	SER	SER	ARG	ARG	J	J	79 - 394	17 - 332
2	91	SER	SER	ARG	ARG	K	K	79 - 394	17 - 332
1	92	SER	SER	ARG	ARG	J	J	79 - 394	17 - 332
2	92	SER	SER	ARG	ARG	L	L	79 - 394	17 - 332
1	93	SER	SER	ARG	ARG	J	J	79 - 394	17 - 332
2	93	SER	SER	ARG	ARG	M	M	79 - 394	17 - 332
1	94	SER	SER	ARG	ARG	J	J	79 - 394	17 - 332
2	94	SER	SER	ARG	ARG	N	N	79 - 394	17 - 332
1	95	SER	SER	ARG	ARG	J	J	79 - 394	17 - 332
2	95	SER	SER	ARG	ARG	O	O	79 - 394	17 - 332
1	96	SER	SER	ARG	ARG	K	K	79 - 394	17 - 332
2	96	SER	SER	ARG	ARG	L	L	79 - 394	17 - 332
1	97	SER	SER	ARG	ARG	K	K	79 - 394	17 - 332
2	97	SER	SER	ARG	ARG	M	M	79 - 394	17 - 332
1	98	SER	SER	ARG	ARG	K	K	79 - 394	17 - 332
2	98	SER	SER	ARG	ARG	N	N	79 - 394	17 - 332
1	99	SER	SER	ARG	ARG	K	K	79 - 394	17 - 332
2	99	SER	SER	ARG	ARG	O	O	79 - 394	17 - 332
1	100	SER	SER	ARG	ARG	L	L	79 - 394	17 - 332
2	100	SER	SER	ARG	ARG	M	M	79 - 394	17 - 332
1	101	SER	SER	ARG	ARG	L	L	79 - 394	17 - 332
2	101	SER	SER	ARG	ARG	N	N	79 - 394	17 - 332
1	102	SER	SER	ARG	ARG	L	L	79 - 394	17 - 332
2	102	SER	SER	ARG	ARG	O	O	79 - 394	17 - 332
1	103	SER	SER	ARG	ARG	M	M	79 - 394	17 - 332
2	103	SER	SER	ARG	ARG	N	N	79 - 394	17 - 332
1	104	SER	SER	ARG	ARG	M	M	79 - 394	17 - 332
2	104	SER	SER	ARG	ARG	O	O	79 - 394	17 - 332
1	105	SER	SER	ARG	ARG	N	N	79 - 394	17 - 332
2	105	SER	SER	ARG	ARG	O	O	79 - 394	17 - 332

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

NCS oper:

ID	Code	Matrix	Vector
1	given	(1), (1), (1)
2	given	(-0.02049, -0.918746, -0.394317), (-0.918246, -0.138717, 0.370921), (-0.395481, 0.36968, -0.840792)	-4.24352, -14.82616, 23.846661
3	given	(1), (1), (1)
4	given	(0.069868, 0.92259, 0.379402), (-0.924691, -0.082791, 0.371607), (0.374252, -0.376794, 0.847326)	5.87181, -14.42253, -24.600229
5	given	(1), (1), (1)
6	given	(0.696213, 0.200814, -0.689174), (0.202694, -0.975999, -0.079625), (-0.688623, -0.084255, -0.720208)	18.74515, -27.41258, 36.530991
7	given	(1), (1), (1)
8	given	(-0.696815, -0.187239, 0.69238), (0.193779, -0.978572, -0.069613), (0.690578, 0.085661, 0.718167)	-18.010321, -27.160681, -36.492439
9	given	(1), (1), (1)
10	given	(-0.432054, 0.869536, -0.239242), (0.87176, 0.334727, -0.35776), (-0.231004, -0.363133, -0.902647)	35.512341, -8.24736, 51.331509
11	given	(1), (1), (1)
12	given	(0.404557, -0.878792, 0.253098), (0.878605, 0.296701, -0.374194), (0.253745, 0.373756, 0.892144)	-34.642281, -8.33329, -52.117691
13	given	(1), (1), (1)
14	given	(-0.919219, -0.393175, -0.021213), (-0.391575, 0.907171, 0.153977), (-0.041296, 0.149845, -0.987847)	25.19701, -1.75334, 77.810257
15	given	(1), (1), (1)
16	given	(0.923135, 0.383442, 0.028174), (-0.383431, 0.912753, 0.140932), (0.028323, -0.140902, 0.989618)	-24.83519, -0.34843, -78.038841
17	given	(1), (1), (1)
18	given	(0.299529, -0.795908, -0.52613), (-0.786419, -0.518192, 0.336187), (-0.54021, 0.313061, -0.781131)	28.381639, -21.83486, 98.161301
19	given	(1), (1), (1)
20	given	(-0.289891, 0.800897, 0.523954), (-0.795947, -0.50575, 0.332694), (0.531444, -0.320594, 0.784083)	-27.3995, -21.387159, -98.876244
21	given	(1), (1), (1)
22	given	(0.530001, 0.55052, -0.645001), (0.561614, -0.797772, -0.219431), (-0.635364, -0.245943, -0.732)	55.9575, -25.118311, 108.295578
23	given	(1), (1), (1)
24	given	(-0.538981, -0.545015, 0.642229), (0.534589, -0.810551, -0.239211), (0.650933, 0.214398, 0.72823)	-53.945938, -21.4361, -110.570824
25	given	(1), (1), (1)
26	given	(-0.724232, 0.681696, -0.103819), (0.6792, 0.679229, -0.278093), (-0.119058, -0.271918, -0.954927)	62.06189, -5.52117, 128.585587
27	given	(1), (1), (1)
28	given	(0.716426, -0.688024, 0.115574), (0.686236, 0.665093, -0.294504), (0.125758, 0.290301, 0.948636)	-61.99247, -4.12018, -128.822357
29	given	(1), (1), (1)
30	given	(0.699666, 0.206152, -0.684082), (0.202416, -0.975434, -0.086925), (-0.685197, -0.077651, -0.724207)	18.58259, -27.25923, 36.896832
31	given	(1), (1), (1)
32	given	(0.071947, 0.925414, 0.372066), (-0.922332, -0.080258, 0.377972), (0.379641, -0.370363, 0.847764)	6.06988, -14.68554, -24.398359
33	given	(1), (1), (1)
34	given	(-0.436768, 0.868529, -0.234287), (0.868609, 0.339436, -0.360972), (-0.233989, -0.361165, -0.902668)	35.471149, -7.94701, 51.58596
35	given	(1), (1), (1)
36	given	(-0.700302, -0.181548, 0.690375), (0.19064, -0.979558, -0.064214), (0.68792, 0.086644, 0.720596)	-17.72254, -27.281481, -36.34399
37	given	(1), (1), (1)
38	given	(-0.915418, -0.402247, -0.014411), (-0.399755, 0.9044, 0.149186), (-0.046977, 0.142328, -0.988704)	24.7033, -1.05474, 78.265213
39	given	(1), (1), (1)
40	given	(0.394707, -0.884225, 0.249704), (0.883598, 0.290783, -0.367015), (0.251914, 0.365501, 0.896074)	-33.946259, -8.91717, -52.13213
41	given	(1), (1), (1)
42	given	(0.321997, -0.790262, -0.521348), (-0.784485, -0.530991, 0.320363), (-0.530002, 0.305834, -0.790926)	27.42057, -20.751789, 99.15638
43	given	(1), (1), (1)
44	given	(0.929631, 0.368327, 0.010999), (-0.365807, 0.918852, 0.147976), (0.044397, -0.141587, 0.98893)	-23.622681, -1.52932, -77.947517
45	given	(1), (1), (1)
46	given	(0.52664, 0.57478, -0.626322), (0.573211, -0.784183, -0.237668), (-0.627758, -0.233849, -0.742452)	55.033588, -23.183849, 109.881561
47	given	(1), (1), (1)
48	given	(-0.275286, 0.818536, 0.5042), (-0.799724, -0.486044, 0.352424), (0.533535, -0.306203, 0.788404)	-25.180691, -22.66258, -98.559883
49	given	(1), (1), (1)
50	given	(-0.73727, 0.670663, -0.081507), (0.661669, 0.692425, -0.287648), (-0.136478, -0.266005, -0.954262)	60.24749, -3.11105, 130.163849
51	given	(1), (1), (1)
52	given	(-0.561747, -0.53013, 0.63514), (0.527156, -0.821048, -0.21906), (0.63761, 0.211761, 0.740682)	-51.325119, -23.488501, -110.757652
53	given	(1), (1), (1)
54	given	(-0.694547, -0.711429, -0.107108), (-0.706915, 0.647179, 0.28536), (-0.133696, 0.273912, -0.952417)	51.73011, -4.86709, 155.105469
55	given	(1), (1), (1)
56	given	(-0.396496, 0.885, -0.244063), (0.885017, 0.29782, -0.357839), (-0.244001, -0.357882, -0.901324)	35.789909, -10.08314, 51.855869
57	given	(1), (1), (1)
58	given	(0.030561, 0.923858, 0.381514), (-0.919133, -0.124008, 0.37392), (0.392759, -0.36209, 0.845359)	5.66024, -16.49741, -23.87034
59	given	(1), (1), (1)
60	given	(-0.922755, -0.384657, -0.02371), (-0.383726, 0.911333, 0.149082), (-0.035738, 0.146665, -0.988541)	24.77899, -1.78132, 77.881706
61	given	(1), (1), (1)
62	given	(-0.689217, -0.195889, 0.697573), (0.204889, -0.976157, -0.071685), (0.694983, 0.093518, 0.712919)	-18.75913, -27.513041, -36.424381
63	given	(1), (1), (1)
64	given	(0.282409, -0.810218, -0.513608), (-0.800103, -0.494312, 0.339839), (-0.529226, 0.314965, -0.787856)	27.9657, -21.800779, 98.811127
65	given	(1), (1), (1)
66	given	(0.429652, -0.869953, 0.242034), (0.872741, 0.331263, -0.358593), (0.231782, 0.365303, 0.901571)	-35.160099, -9.3573, -51.69899
67	given	(1), (1), (1)
68	given	(0.545956, 0.540713, -0.63997), (0.545004, -0.809357, -0.218888), (-0.63632, -0.229283, -0.736564)	54.370571, -24.877741, 109.805397
69	given	(1), (1), (1)
70	given	(0.914636, 0.403657, 0.022396), (-0.401816, 0.901566, 0.160381), (0.044547, -0.15569, 0.986801)	-23.680321, -2.12943, -78.146469
71	given	(1), (1), (1)
72	given	(-0.720061, 0.684129, -0.116104), (0.6819, 0.666626, -0.301036), (-0.12855, -0.295936, -0.946518)	63.125179, -2.9883, 127.637077
73	given	(1), (1), (1)
74	given	(-0.288394, 0.791666, 0.538603), (-0.786795, -0.516505, 0.337898), (0.545694, -0.326323, 0.771836)	-29.86681, -22.210529, -98.145958
75	given	(1), (1), (1)
76	given	(-0.723222, -0.682204, -0.107463), (-0.679521, 0.675156, 0.287082), (-0.123294, 0.280647, -0.951859)	53.022789, -6.62188, 154.427155
77	given	(1), (1), (1)
78	given	(-0.537437, -0.55445, 0.635411), (0.556761, -0.799207, -0.226463), (0.633387, 0.232062, 0.73822)	-53.271172, -24.189501, -110.230019
79	given	(1), (1), (1)
80	given	(-0.921403, -0.387697, -0.026611), (-0.387243, 0.910268, 0.146473), (-0.032564, 0.145265, -0.988857)	24.74699, -1.47424, 77.902946
81	given	(1), (1), (1)
82	given	(0.034961, 0.9233, 0.382486), (-0.918141, -0.121482, 0.377173), (0.394708, -0.364362, 0.843472)	5.36841, -16.584311, -23.74077
83	given	(1), (1), (1)
84	given	(0.285011, -0.809064, -0.513988), (-0.797658, -0.497544, 0.34087), (-0.531518, 0.312835, -0.787162)	27.74379, -21.87314, 99.119453
85	given	(1), (1), (1)
86	given	(-0.690921, -0.193049, 0.696678), (0.201061, -0.976979, -0.07132), (0.694408, 0.090798, 0.71383)	-18.73057, -27.22473, -36.2197
87	given	(1), (1), (1)
88	given	(0.54549, 0.548999, -0.633278), (0.557225, -0.801974, -0.215264), (-0.626052, -0.235454, -0.743385)	54.039051, -25.513611, 110.394623
89	given	(1), (1), (1)
90	given	(0.421135, -0.874738, 0.239749), (0.873209, 0.319548, -0.367961), (0.245258, 0.364312, 0.898402)	-34.60033, -8.70109, -51.471901
91	given	(1), (1), (1)
92	given	(-0.729124, 0.675852, -0.107718), (0.673853, 0.681455, -0.285555), (-0.119588, -0.280791, -0.952289)	62.339291, -3.73857, 128.843323
93	given	(1), (1), (1)
94	given	(0.920357, 0.390938, 0.010535), (-0.388171, 0.909899, 0.146312), (0.047613, -0.138749, 0.989182)	-23.045731, -0.8127, -77.513817
95	given	(1), (1), (1)
96	given	(-0.715135, -0.69138, -0.102838), (-0.684839, 0.663586, 0.30108), (-0.139919, 0.285741, -0.948037)	51.90094, -8.03615, 155.56456
97	given	(1), (1), (1)
98	given	(-0.284564, 0.79953, 0.528938), (-0.798304, -0.503122, 0.331027), (0.530786, -0.328054, 0.781439)	-28.796049, -20.423349, -97.894272
99	given	(1), (1), (1)
100	given	(0.551283, -0.54411, -0.632481), (-0.536492, -0.811755, 0.230718), (-0.638955, 0.21213, -0.739417)	62.376499, -25.01495, 172.876541
101	given	(1), (1), (1)
102	given	(0.310487, -0.791821, -0.525944), (-0.791974, -0.521475, 0.317556), (-0.525714, 0.317937, -0.789012)	27.01606, -21.005671, 98.813507
103	given	(1), (1), (1)
104	given	(0.063586, 0.927957, 0.367224), (-0.913792, -0.093782, 0.395208), (0.401175, -0.360696, 0.841996)	4.44715, -16.6483, -24.047701
105	given	(1), (1), (1)
106	given	(0.536144, 0.553254, -0.637542), (0.551759, -0.801277, -0.231338), (-0.638836, -0.227739, -0.734863)	53.747749, -23.16058, 110.236343
107	given	(1), (1), (1)
108	given	(-0.698019, -0.187616, 0.691065), (0.204795, -0.977061, -0.058404), (0.68617, 0.10076, 0.72043)	-18.73822, -28.51947, -36.43063
109	given	(1), (1), (1)
110	given	(-0.734165, 0.670379, -0.10767), (0.667209, 0.68293, -0.297385), (-0.12583, -0.290168, -0.948667)	61.694229, -2.36341, 128.453979
111	given	(1), (1), (1)
112	given	(0.414765, -0.877477, 0.240841), (0.878694, 0.317491, -0.356504), (0.236359, 0.359491, 0.902718)	-35.41959, -9.23571, -51.7048
113	given	(1), (1), (1)
114	given	(-0.699253, -0.708045, -0.098578), (-0.703243, 0.656531, 0.272794), (-0.128431, 0.260076, -0.957009)	48.841221, -3.44551, 155.05365
115	given	(1), (1), (1)
116	given	(0.928683, 0.370765, 0.009033), (-0.366455, 0.913596, 0.176216), (0.057082, -0.166959, 0.98431)	-25.007351, -5.21903, -78.480118
117	given	(1), (1), (1)
118	given	(0.554052, -0.531175, -0.640998), (-0.53924, -0.815608, 0.209772), (-0.634229, 0.229427, -0.73832)	62.39706, -22.02767, 172.487595
119	given	(1), (1), (1)
120	given	(-0.279394, 0.808783, 0.517503), (-0.794901, -0.497149, 0.347815), (0.538583, -0.314187, 0.781803)	-28.64864, -22.2208, -98.364723
121	given	(1), (1), (1)
122	given	(0.532534, 0.55201, -0.641632), (0.553728, -0.800547, -0.229152), (-0.640151, -0.233259, -0.731982)	54.13208, -23.46459, 110.192596
123	given	(1), (1), (1)
124	given	(0.065341, 0.926056, 0.371686), (-0.915411, -0.092631, 0.391716), (0.397181, -0.365841, 0.84167)	3.99335, -16.400339, -23.749559
125	given	(1), (1), (1)
126	given	(-0.73964, 0.662585, -0.117958), (0.664084, 0.690102, -0.287665), (-0.1092, -0.291103, -0.950439)	62.84721, -2.85346, 128.387589
127	given	(1), (1), (1)
128	given	(-0.690203, -0.180172, 0.700826), (0.193387, -0.979207, -0.061284), (0.697295, 0.093232, 0.710695)	-19.58062, -27.756571, -35.70496
129	given	(1), (1), (1)
130	given	(-0.691377, -0.712885, -0.117445), (-0.711493, 0.643534, 0.28221), (-0.125603, 0.278674, -0.952137)	50.421848, -4.55485, 155.336105
131	given	(1), (1), (1)
132	given	(0.407352, -0.876526, 0.25645), (0.879582, 0.300975, -0.368441), (0.245763, 0.375654, 0.89358)	-36.695591, -8.56162, -50.2784
133	given	(1), (1), (1)
134	given	(0.548556, -0.520654, -0.654222), (-0.526101, -0.82308, 0.213909), (-0.64985, 0.226845, -0.725422)	64.550873, -23.40818, 172.261108
135	given	(1), (1), (1)
136	given	(0.932516, 0.360397, 0.022981), (-0.359148, 0.918861, 0.163425), (0.037781, -0.16065, 0.986288)	-26.935829, -4.05928, -77.063492
137	given	(1), (1), (1)
138	given	(0.259653, 0.810023, -0.525778), (0.806986, -0.481049, -0.342587), (-0.530429, -0.335342, -0.778583)	87.337517, -17.979481, 184.467056
139	given	(1), (1), (1)
140	given	(-0.726392, 0.676012, -0.123948), (0.676192, 0.670687, -0.304866), (-0.122963, -0.305265, -0.944295)	62.956841, -2.07477, 128.597412
141	given	(1), (1), (1)
142	given	(0.043758, 0.921325, 0.386322), (-0.914429, -0.118808, 0.386917), (0.402375, -0.370195, 0.837287)	4.4062, -15.93657, -23.631889
143	given	(1), (1), (1)
144	given	(-0.706851, -0.697839, -0.115681), (-0.698461, 0.662698, 0.270154), (-0.111863, 0.271757, -0.955842)	51.766602, -3.22326, 155.073853
145	given	(1), (1), (1)
146	given	(-0.681749, -0.201696, 0.703233), (0.217225, -0.973702, -0.068681), (0.698593, 0.105937, 0.707634)	-20.403851, -27.714149, -34.99757
147	given	(1), (1), (1)
148	given	(0.546632, -0.540618, -0.639473), (-0.5366, -0.812414, 0.22813), (-0.642848, 0.218438, -0.734187)	62.609211, -24.643471, 172.323029
149	given	(1), (1), (1)
150	given	(0.416812, -0.878243, 0.234431), (0.875558, 0.318595, -0.363175), (0.244267, 0.356633, 0.901746)	-34.153629, -8.77154, -52.131229
151	given	(1), (1), (1)
152	given	(0.273545, 0.803561, -0.528642), (0.79347, -0.499172, -0.348185), (-0.543671, -0.324217, -0.774148)	87.445518, -16.60956, 184.636612
153	given	(1), (1), (1)
154	given	(0.924675, 0.379673, 0.028716), (-0.378981, 0.910465, 0.16561), (0.036733, -0.164018, 0.985773)	-26.826481, -3.38316, -76.93045
155	given	(1), (1), (1)
156	given	(-0.699609, -0.704055, -0.121873), (-0.706515, 0.656161, 0.26512), (-0.106691, 0.271586, -0.956482)	51.870628, -2.41083, 155.230896
157	given	(1), (1), (1)
158	given	(0.054912, 0.921603, 0.38423), (-0.912138, -0.110241, 0.39478), (0.406188, -0.372149, 0.834576)	4.09757, -16.41832, -23.264709
159	given	(1), (1), (1)
160	given	(0.556209, -0.524933, -0.644264), (-0.52843, -0.821738, 0.213329), (-0.6414, 0.221793, -0.734448)	63.329929, -23.61038, 172.630905
161	given	(1), (1), (1)
162	given	(-0.680891, -0.183528, 0.709017), (0.205876, -0.977021, -0.055191), (0.702853, 0.108391, 0.703029)	-20.38072, -28.716209, -34.36972
163	given	(1), (1), (1)
164	given	(0.259243, 0.809529, -0.526741), (0.794431, -0.488891, -0.360368), (-0.549248, -0.325037, -0.769856)	88.234459, -14.96939, 184.739395
165	given	(1), (1), (1)
166	given	(0.404685, -0.881374, 0.243741), (0.88305, 0.307395, -0.354584), (0.237597, 0.35873, 0.902696)	-34.505482, -10.29835, -51.523159
167	given	(1), (1), (1)
168	given	(-0.932455, 0.360031, -0.030075), (0.359704, 0.917371, -0.170423), (-0.033768, -0.16973, -0.984912)	89.603683, 1.16645, 205.606995
169	given	(1), (1), (1)
170	given	(0.562753, -0.527182, -0.636701), (-0.52684, -0.822275, 0.215184), (-0.636984, 0.214344, -0.740478)	62.353069, -24.033819, 172.843582
171	given	(1), (1), (1)
172	given	(0.052617, 0.92419, 0.37829), (-0.912537, -0.109361, 0.394101), (0.405595, -0.36594, 0.837604)	5.11311, -17.250971, -23.658119
173	given	(1), (1), (1)
174	given	(0.255958, 0.807151, -0.531971), (0.805369, -0.482418, -0.344462), (-0.534665, -0.340265, -0.773533)	89.350807, -17.884991, 183.19075
175	given	(1), (1), (1)
176	given	(-0.684114, -0.186263, 0.70519), (0.189568, -0.979023, -0.074689), (0.704309, 0.082586, 0.705073)	-19.705891, -25.826969, -35.986389
177	given	(1), (1), (1)
178	given	(-0.932359, 0.36117, -0.016219), (0.359022, 0.919669, -0.159097), (-0.042545, -0.154158, -0.98713)	88.048012, -0.51434, 206.202118
179	given	(1), (1), (1)
180	given	(0.401789, -0.881947, 0.246446), (0.883353, 0.30235, -0.358151), (0.241357, 0.3616, 0.900551)	-34.288891, -10.53552, -51.836029
181	given	(1), (1), (1)
182	given	(0.252025, 0.810813, -0.528267), (0.809554, -0.475729, -0.343954), (-0.530195, -0.340975, -0.776292)	89.381561, -17.51989, 183.410828
183	given	(1), (1), (1)
184	given	(0.060318, 0.925141, 0.3748), (-0.911764, -0.101758, 0.397909), (0.406262, -0.36573, 0.837373)	5.36755, -17.073839, -23.52854
185	given	(1), (1), (1)
186	given	(-0.933492, 0.358365, -0.012914), (0.355742, 0.920922, -0.159216), (-0.045164, -0.153221, -0.987159)	87.786491, -0.02746, 206.495926
187	given	(1), (1), (1)
188	given	(-0.686748, -0.183079, 0.703463), (0.187194, -0.979665, -0.072215), (0.702379, 0.08209, 0.707054)	-19.17675, -25.73525, -36.001091
189	given	(1), (1), (1)
190	given	(-0.393013, -0.885949, -0.246241), (-0.886442, 0.293839, 0.357602), (-0.244462, 0.358821, -0.900825)	81.617996, -8.30953, 230.808014
191	given	(1), (1), (1)
192	given	(-0.938318, 0.344688, -0.027382), (0.344134, 0.923231, -0.170927), (-0.033636, -0.169807, -0.984903)	88.905602, 2.2293, 204.873856
193	given	(1), (1), (1)
194	given	(0.076675, 0.91709, 0.391238), (-0.910724, -0.095299, 0.40187), (0.405835, -0.387123, 0.827909)	1.51944, -17.486441, -23.094749
195	given	(1), (1), (1)
196	given	(-0.393931, -0.882756, -0.256048), (-0.885372, 0.289622, 0.363643), (-0.246851, 0.369948, -0.895658)	82.32074, -9.29803, 230.501236
197	given	(1), (1), (1)
198	given	(-0.687059, -0.175647, 0.705051), (0.186402, -0.980476, -0.062617), (0.702285, 0.088402, 0.706386)	-19.63006, -26.837839, -35.860802
199	given	(1), (1), (1)
200	given	(-0.399007, -0.880296, -0.256656), (-0.883294, 0.293863, 0.365289), (-0.246141, 0.372456, -0.894813)	82.87912, -9.61255, 230.289795
201	given	(1), (1), (1)
202	given	(0.073249, 0.915531, 0.395522), (-0.911269, -0.099707, 0.399558), (0.405244, -0.389695, 0.826992)	1.3498, -17.263741, -23.089849
203	given	(1), (1), (1)
204	given	(0.685205, -0.175576, -0.706872), (-0.183982, -0.980761, 0.065262), (-0.704731, 0.085334, -0.704324)	99.935463, -23.36805, 245.040543
205	given	(1), (1), (1)
206	given	(0.675945, -0.181314, -0.7143), (-0.181335, -0.980382, 0.077257), (-0.714294, 0.077306, -0.695563)	101.656067, -24.85117, 244.857651
207	given	(1), (1), (1)
208	given	(0.062572, 0.915352, 0.397763), (-0.919729, -0.101868, 0.379106), (0.387535, -0.389555, 0.835502)	1.71394, -13.56303, -22.601629
209	given	(1), (1), (1)
210	given	(-0.06774, 0.915457, -0.396673), (0.9203, -0.09621, -0.379199), (-0.385304, -0.390745, -0.835978)	121.442307, -13.62213, 258.29541

Components

#1: Protein

A B C D E F G H I J K L M N O
Protein arginine N-methyltransferase 8 / Heterogeneous nuclear ribonucleoprotein methyltransferase-like protein 4

Details:

Mass: 38512.094 Da / Num. of mol.: 15 / Fragment: UNP residues 68-394
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: PRMT8, HRMT1L3, HRMT1L4 / Production host: Escherichia coli (E. coli)
References: UniProt: Q9NR22, Transferases; Transferring one-carbon groups; Methyltransferases

#2: Chemical

A-401 B-401 C-401 D-401 E-401 F-401 G-401 H-401 I-401 J-401 K-401 L-401 M-401 N-401 O-401
ChemComp-SAH / S-ADENOSYL-L-HOMOCYSTEINE / S-Adenosyl-L-homocysteine

Details:

Type: L-peptide linking / Mass: 384.411 Da / Num. of mol.: 15
Source method: isolated from a genetically manipulated source
Formula: C₁₄H₂₀N₆O₅S

Experimental details

Experiment

• Experiment: Method: X-RAY DIFFRACTION

Sample preparation

• Crystal: Density Matthews: 3.17 ų/Da / Density % sol: 61.18 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, sitting drop / Details: Tris-Cl, NaCl, PEG6000

Data collection

• Diffraction: Mean temperature: 95 K
• Diffraction source: Source: SYNCHROTRON / Site: Photon Factory / Beamline: AR-NE3A / Wavelength: 0.9922 Å
• Detector: Type: ADSC QUANTUM 270 / Detector: CCD / Date: Nov 13, 2011
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.9922 Å / Relative weight: 1
• Reflection: Resolution: 2.963→50 Å / Num. obs: 145707 / % possible obs: 99.2 % / Redundancy: 5.4 % / Net I/σ(I): 9.2

Processing

Software

Name	Version	Classification
REFMAC	5.8.0073	refinement
HKL-2000		data reduction
SCALEPACK		data scaling
PHASER		phasing

Refinement

Resolution: 2.963→49.65 Å / Cor.coef. F_o:F_c: 0.89 / Cor.coef. F_o:F_c free: 0.853 / SU B: 20.515 / SU ML: 0.349 / Cross valid method: THROUGHOUT / ESU R Free: 0.416 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2596	7424	5 %	RANDOM
Rwork	0.2236	-	-	-
obs	0.22542	140423	97.71 %	-

• 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: 32.741 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	0.04 Å2	0 Å2	0.05 Å2
2-	-	-0.09 Å2	0 Å2
3-	-	-	0.02 Å2

Refinement step

Cycle: 1 / Resolution: 2.963→49.65 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	39062	0	0	0	39062

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.011	0.019	40007
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	37771
X-RAY DIFFRACTION	r_angle_refined_deg	1.504	1.956	54089
X-RAY DIFFRACTION	r_angle_other_deg	0.899	3	87130
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.658	5	4729
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.642	24.24	1849
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.994	15	7144
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.083	15	165
X-RAY DIFFRACTION	r_chiral_restr	0.083	0.2	5959
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	44099
X-RAY DIFFRACTION	r_gen_planes_other	0.003	0.02	9214
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	1.547	3.154	19006
X-RAY DIFFRACTION	r_mcbond_other	1.547	3.154	19005
X-RAY DIFFRACTION	r_mcangle_it	2.567	4.729	23705
X-RAY DIFFRACTION	r_mcangle_other	2.567	4.729	23706
X-RAY DIFFRACTION	r_scbond_it	1.777	3.337	21000
X-RAY DIFFRACTION	r_scbond_other	1.777	3.337	21000
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	2.988	4.909	30385
X-RAY DIFFRACTION	r_long_range_B_refined	4.273	24.712	44099
X-RAY DIFFRACTION	r_long_range_B_other	4.273	24.712	44100
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	A	2995	TIGHT POSITIONAL	0.06	0.19
1	A	2995	TIGHT POSITIONAL	0.06	0.19
1	A	2995	TIGHT POSITIONAL	0.06	0.19
1	A	2995	TIGHT POSITIONAL	0.06	0.19
1	A	2995	TIGHT POSITIONAL	0.07	0.19
1	A	2977	TIGHT POSITIONAL	0.06	0.19
1	A	2995	TIGHT POSITIONAL	0.06	0.19
1	A	2995	TIGHT POSITIONAL	0.05	0.19
1	A	2977	TIGHT POSITIONAL	0.06	0.19
1	A	2995	TIGHT POSITIONAL	0.06	0.19
1	A	2995	TIGHT THERMAL	2.98	1.87
2	A	2977	TIGHT POSITIONAL	0.06	0.19
2	A	2977	TIGHT POSITIONAL	0.07	0.19
2	A	2995	TIGHT POSITIONAL	0.06	0.19
2	A	2995	TIGHT POSITIONAL	0.06	0.19
2	A	2995	TIGHT POSITIONAL	0.06	0.19
2	A	2995	TIGHT POSITIONAL	0.06	0.19
2	A	2995	TIGHT POSITIONAL	0.06	0.19
2	A	2995	TIGHT POSITIONAL	0.06	0.19
2	A	2977	TIGHT POSITIONAL	0.06	0.19
2	A	2977	TIGHT POSITIONAL	0.07	0.19
2	A	2977	TIGHT THERMAL	4.66	1.87
3	A	3002	TIGHT POSITIONAL	0.07	0.19
3	A	2977	TIGHT POSITIONAL	0.06	0.19
3	A	3002	TIGHT POSITIONAL	0.06	0.19
3	A	3002	TIGHT POSITIONAL	0.07	0.19
3	A	2977	TIGHT POSITIONAL	0.06	0.19
3	A	2977	TIGHT POSITIONAL	0.06	0.19
3	A	2977	TIGHT POSITIONAL	0.06	0.19
3	A	2977	TIGHT POSITIONAL	0.07	0.19
3	A	2977	TIGHT POSITIONAL	0.06	0.19
3	A	2977	TIGHT POSITIONAL	0.06	0.19
3	A	2995	TIGHT THERMAL	3.05	1.87
4	A	2995	TIGHT POSITIONAL	0.06	0.19
4	A	2977	TIGHT POSITIONAL	0.07	0.19
4	A	2995	TIGHT POSITIONAL	0.06	0.19
4	A	2977	TIGHT POSITIONAL	0.05	0.19
4	A	2977	TIGHT POSITIONAL	0.07	0.19
4	A	2995	TIGHT POSITIONAL	0.06	0.19
4	A	2995	TIGHT POSITIONAL	0.06	0.19
4	A	2995	TIGHT POSITIONAL	0.06	0.19
4	A	2995	TIGHT POSITIONAL	0.07	0.19
4	A	2995	TIGHT POSITIONAL	0.06	0.19
4	A	2995	TIGHT THERMAL	2.78	1.87
5	A	2995	TIGHT POSITIONAL	0.05	0.19
5	A	2977	TIGHT POSITIONAL	0.06	0.19
5	A	2995	TIGHT POSITIONAL	0.07	0.19
5	A	2977	TIGHT POSITIONAL	0.06	0.19
5	A	2977	TIGHT POSITIONAL	0.06	0.19
5	A	2995	TIGHT POSITIONAL	0.06	0.19
5	A	2995	TIGHT POSITIONAL	0.06	0.19
5	A	2995	TIGHT POSITIONAL	0.06	0.19
5	A	2995	TIGHT POSITIONAL	0.06	0.19
5	A	2995	TIGHT POSITIONAL	0.06	0.19
5	A	2977	TIGHT THERMAL	2.89	1.87
6	A	2995	TIGHT POSITIONAL	0.06	0.19
6	A	2977	TIGHT POSITIONAL	0.07	0.19
6	A	3002	TIGHT POSITIONAL	0.07	0.19
6	A	3002	TIGHT POSITIONAL	0.07	0.19
6	A	2977	TIGHT POSITIONAL	0.06	0.19
6	A	2977	TIGHT POSITIONAL	0.06	0.19
6	A	2977	TIGHT POSITIONAL	0.06	0.19
6	A	2977	TIGHT POSITIONAL	0.06	0.19
6	A	2977	TIGHT POSITIONAL	0.06	0.19
6	A	2977	TIGHT POSITIONAL	0.07	0.19
6	A	2995	TIGHT THERMAL	5.03	1.87
7	A	2977	TIGHT POSITIONAL	0.06	0.19
7	A	2977	TIGHT POSITIONAL	0.07	0.19
7	A	2995	TIGHT POSITIONAL	0.07	0.19
7	A	2995	TIGHT POSITIONAL	0.06	0.19
7	A	2995	TIGHT POSITIONAL	0.06	0.19
7	A	2995	TIGHT POSITIONAL	0.07	0.19
7	A	2995	TIGHT POSITIONAL	0.07	0.19
7	A	2995	TIGHT POSITIONAL	0.07	0.19
7	A	3002	TIGHT POSITIONAL	0.07	0.19
7	A	2977	TIGHT POSITIONAL	0.06	0.19
7	A	2977	TIGHT THERMAL	3.07	1.87
8	A	2977	TIGHT POSITIONAL	0.05	0.19
8	A	2977	TIGHT POSITIONAL	0.06	0.19
8	A	2977	TIGHT POSITIONAL	0.07	0.19
8	A	2977	TIGHT POSITIONAL	0.05	0.19
8	A	2977	TIGHT POSITIONAL	0.06	0.19
8	A	2977	TIGHT POSITIONAL	0.06	0.19
8	A	2977	TIGHT POSITIONAL	0.07	0.19
8	A	2977	TIGHT POSITIONAL	0.06	0.19
8	A	2977	TIGHT POSITIONAL	0.06	0.19
8	A	2977	TIGHT POSITIONAL	0.06	0.19
8	A	2977	TIGHT THERMAL	4.71	1.87
9	A	2977	TIGHT POSITIONAL	0.06	0.19
9	A	2995	TIGHT POSITIONAL	0.06	0.19
9	A	2995	TIGHT POSITIONAL	0.06	0.19
9	A	2995	TIGHT POSITIONAL	0.06	0.19
9	A	2995	TIGHT POSITIONAL	0.05	0.19
9	A	2995	TIGHT POSITIONAL	0.05	0.19
9	A	2995	TIGHT POSITIONAL	0.05	0.19
9	A	2995	TIGHT POSITIONAL	0.07	0.19
9	A	2995	TIGHT POSITIONAL	0.05	0.19
9	A	2995	TIGHT POSITIONAL	0.06	0.19
9	A	2995	TIGHT THERMAL	3.3	1.87
10	A	2995	TIGHT POSITIONAL	0.06	0.19
10	A	2995	TIGHT POSITIONAL	0.05	0.19
10	A	2995	TIGHT POSITIONAL	0.05	0.19
10	A	2995	TIGHT POSITIONAL	0.06	0.19
10	A	2995	TIGHT POSITIONAL	0.06	0.19
10	A	2995	TIGHT POSITIONAL	0.05	0.19
10	A	2995	TIGHT THERMAL	3.21	1.87
11	A	2995	TIGHT THERMAL	2.9	1.87
12	A	2995	TIGHT THERMAL	4.69	1.87
13	A	2995	TIGHT THERMAL	3.12	1.87
14	A	2995	TIGHT THERMAL	3.44	1.87
15	B	2977	TIGHT THERMAL	4.64	1.87
16	B	2995	TIGHT THERMAL	3.18	1.87
17	B	2995	TIGHT THERMAL	2.56	1.87
18	B	2977	TIGHT THERMAL	2.68	1.87
19	B	2995	TIGHT THERMAL	5.12	1.87
20	B	2977	TIGHT THERMAL	3.07	1.87
21	B	2977	TIGHT THERMAL	4.84	1.87
22	B	2995	TIGHT THERMAL	3.16	1.87
23	B	2995	TIGHT THERMAL	3.23	1.87
24	B	2995	TIGHT THERMAL	2.94	1.87
25	B	2995	TIGHT THERMAL	4.73	1.87
26	B	2995	TIGHT THERMAL	3.2	1.87
27	B	2995	TIGHT THERMAL	3.15	1.87
28	C	2977	TIGHT THERMAL	3.64	1.87
29	C	2977	TIGHT THERMAL	4.36	1.87
30	C	3002	TIGHT THERMAL	3.85	1.87
31	C	2977	TIGHT THERMAL	2.57	1.87
32	C	3002	TIGHT THERMAL	3.71	1.87
33	C	3002	TIGHT THERMAL	2.02	1.87
34	C	2977	TIGHT THERMAL	3.3	1.87
35	C	2977	TIGHT THERMAL	3.39	1.87
36	C	2977	TIGHT THERMAL	3.76	1.87
37	C	2977	TIGHT THERMAL	2.27	1.87
38	C	2977	TIGHT THERMAL	3.52	1.87
39	C	2977	TIGHT THERMAL	4.96	1.87
40	D	2995	TIGHT THERMAL	2.94	1.87
41	D	2977	TIGHT THERMAL	2.83	1.87
42	D	2995	TIGHT THERMAL	4.13	1.87
43	D	2977	TIGHT THERMAL	2.37	1.87
44	D	2977	TIGHT THERMAL	3.76	1.87
45	D	2995	TIGHT THERMAL	2.57	1.87
46	D	2995	TIGHT THERMAL	2.83	1.87
47	D	2995	TIGHT THERMAL	2.49	1.87
48	D	2995	TIGHT THERMAL	3.8	1.87
49	D	2995	TIGHT THERMAL	2.66	1.87
50	D	2995	TIGHT THERMAL	3.31	1.87
51	E	2977	TIGHT THERMAL	2.83	1.87
52	E	2995	TIGHT THERMAL	4.8	1.87
53	E	2977	TIGHT THERMAL	2.79	1.87
54	E	2977	TIGHT THERMAL	4.47	1.87
55	E	2995	TIGHT THERMAL	3.13	1.87
56	E	2995	TIGHT THERMAL	2.79	1.87
57	E	2995	TIGHT THERMAL	2.71	1.87
58	E	2995	TIGHT THERMAL	4.49	1.87
59	E	2995	TIGHT THERMAL	2.98	1.87
60	E	2995	TIGHT THERMAL	3.42	1.87
61	F	2977	TIGHT THERMAL	4.18	1.87
62	F	3002	TIGHT THERMAL	2.63	1.87
63	F	3002	TIGHT THERMAL	3.92	1.87
64	F	2977	TIGHT THERMAL	2.5	1.87
65	F	2977	TIGHT THERMAL	2.72	1.87
66	F	2977	TIGHT THERMAL	2.55	1.87
67	F	2977	TIGHT THERMAL	3.86	1.87
68	F	2977	TIGHT THERMAL	2.53	1.87
69	F	2977	TIGHT THERMAL	3.29	1.87
70	G	2977	TIGHT THERMAL	4.06	1.87
71	G	2977	TIGHT THERMAL	2.54	1.87
72	G	2995	TIGHT THERMAL	3.77	1.87
73	G	2995	TIGHT THERMAL	3.58	1.87
74	G	2995	TIGHT THERMAL	4.09	1.87
75	G	2995	TIGHT THERMAL	2.48	1.87
76	G	2995	TIGHT THERMAL	3.85	1.87
77	G	2995	TIGHT THERMAL	5.56	1.87
78	H	3002	TIGHT THERMAL	3.79	1.87
79	H	2977	TIGHT THERMAL	2.56	1.87
80	H	2977	TIGHT THERMAL	2.54	1.87
81	H	2977	TIGHT THERMAL	2.44	1.87
82	H	2977	TIGHT THERMAL	3.81	1.87
83	H	2977	TIGHT THERMAL	2.46	1.87
84	H	2977	TIGHT THERMAL	3.46	1.87
85	I	2977	TIGHT THERMAL	3.35	1.87
86	I	2977	TIGHT THERMAL	3.49	1.87
87	I	2977	TIGHT THERMAL	3.88	1.87
88	I	2977	TIGHT THERMAL	2.17	1.87
89	I	2977	TIGHT THERMAL	3.55	1.87
90	I	2977	TIGHT THERMAL	5.02	1.87
91	J	2995	TIGHT THERMAL	2.81	1.87
92	J	2995	TIGHT THERMAL	2.49	1.87
93	J	2995	TIGHT THERMAL	3.26	1.87
94	J	2995	TIGHT THERMAL	2.13	1.87
95	J	2995	TIGHT THERMAL	3.41	1.87
96	K	2995	TIGHT THERMAL	2.6	1.87
97	K	2995	TIGHT THERMAL	3.48	1.87
98	K	2995	TIGHT THERMAL	2.64	1.87
99	K	2995	TIGHT THERMAL	3.7	1.87
100	L	2995	TIGHT THERMAL	3.78	1.87
101	L	2995	TIGHT THERMAL	2.67	1.87
102	L	2995	TIGHT THERMAL	3.13	1.87
103	M	2995	TIGHT THERMAL	3.61	1.87
104	M	2995	TIGHT THERMAL	4.93	1.87
105	N	2995	TIGHT THERMAL	3.54	1.87

LS refinement shell

Resolution: 2.963→3.04 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.379	472	-
Rwork	0.364	8627	-
obs	-	-	81.83 %