PDB-5tig: CRYSTAL STRUCTURE OF 4-OXALOCROTONATE TAUTOMERASE INACTIVATED BY BrHPD

Basic information

• Entry: Database: PDB / ID: 5tig
• Title: CRYSTAL STRUCTURE OF 4-OXALOCROTONATE TAUTOMERASE INACTIVATED BY BrHPD
• Components: 2-hydroxymuconate tautomerase
• Keywords: ISOMERASE/ISOMERASE INHIBITOR / ISOMERASE / ISOMERASE-ISOMERASE INHIBITOR complex

Function / homology

Function:

xylene catabolic process / 2-hydroxymuconate tautomerase / toluene catabolic process / isomerase activity

Domain/homology:

4-oxalocrotonate tautomerase, Pseudomonas-type / 4-oxalocrotonate tautomerase / Tautomerase enzyme / Macrophage Migration Inhibitory Factor / Macrophage Migration Inhibitory Factor / Tautomerase/MIF superfamily / 2-Layer Sandwich / Alpha Beta

Component:

(3E)-5-hydroxy-2-oxopent-3-enoic acid / 2-hydroxymuconate tautomerase

• Biological species: Pseudomonas putida (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.7 Å
• Authors: Zhang, Y. / Li, W. / Stack, T.
• Citation: Journal: Biochemistry / Year: 2018; Title: Inactivation of 4-Oxalocrotonate Tautomerase by 5-Halo-2-hydroxy-2,4-pentadienoates.; Authors: Stack, T.M.M. / Li, W. / Johnson, W.H. / Zhang, Y.J. / Whitman, C.P.

History

Deposition	Oct 2, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 21, 2018	Provider: repository / Type: Initial release
Revision 1.1	Feb 28, 2018	Group: Database references / Category: citation / citation_author Item: _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2	Apr 17, 2019	Group: Advisory / Author supporting evidence / Data collection / Derived calculations Category: pdbx_audit_support / pdbx_validate_close_contact / struct_conn

Assembly

Deposited unit

A: 2-hydroxymuconate tautomerase

B: 2-hydroxymuconate tautomerase

C: 2-hydroxymuconate tautomerase

D: 2-hydroxymuconate tautomerase

E: 2-hydroxymuconate tautomerase

F: 2-hydroxymuconate tautomerase

G: 2-hydroxymuconate tautomerase

H: 2-hydroxymuconate tautomerase

I: 2-hydroxymuconate tautomerase

J: 2-hydroxymuconate tautomerase

K: 2-hydroxymuconate tautomerase

L: 2-hydroxymuconate tautomerase

M: 2-hydroxymuconate tautomerase

N: 2-hydroxymuconate tautomerase

O: 2-hydroxymuconate tautomerase

P: 2-hydroxymuconate tautomerase

Q: 2-hydroxymuconate tautomerase

R: 2-hydroxymuconate tautomerase

S: 2-hydroxymuconate tautomerase

T: 2-hydroxymuconate tautomerase

U: 2-hydroxymuconate tautomerase

V: 2-hydroxymuconate tautomerase

W: 2-hydroxymuconate tautomerase

X: 2-hydroxymuconate tautomerase

Y: 2-hydroxymuconate tautomerase

Z: 2-hydroxymuconate tautomerase

a: 2-hydroxymuconate tautomerase

b: 2-hydroxymuconate tautomerase

c: 2-hydroxymuconate tautomerase

d: 2-hydroxymuconate tautomerase

hetero molecules

Summary:

• 206 kDa, 30 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	205,826	39
Polymers	204,655	30
Non-polymers	1,171	9
Water	2,180	121

1

A: 2-hydroxymuconate tautomerase

B: 2-hydroxymuconate tautomerase

C: 2-hydroxymuconate tautomerase

D: 2-hydroxymuconate tautomerase

E: 2-hydroxymuconate tautomerase

F: 2-hydroxymuconate tautomerase

hetero molecules

Summary:

• defined by author&software
• 41.5 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,451	10
Polymers	40,931	6
Non-polymers	520	4
Water	108	6

Symmetry operations:

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

Calculated values:

Buried area	13180 Å2
ΔGint	-71 kcal/mol
Surface area	14500 Å2
Method	PISA

2

G: 2-hydroxymuconate tautomerase

H: 2-hydroxymuconate tautomerase

I: 2-hydroxymuconate tautomerase

J: 2-hydroxymuconate tautomerase

K: 2-hydroxymuconate tautomerase

L: 2-hydroxymuconate tautomerase

hetero molecules

Summary:

• defined by author&software
• 41.2 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,191	8
Polymers	40,931	6
Non-polymers	260	2
Water	108	6

Symmetry operations:

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

Calculated values:

Buried area	12830 Å2
ΔGint	-71 kcal/mol
Surface area	14510 Å2
Method	PISA

3

M: 2-hydroxymuconate tautomerase

N: 2-hydroxymuconate tautomerase

O: 2-hydroxymuconate tautomerase

P: 2-hydroxymuconate tautomerase

Q: 2-hydroxymuconate tautomerase

R: 2-hydroxymuconate tautomerase

hetero molecules

Summary:

• defined by author&software
• 41.3 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,321	9
Polymers	40,931	6
Non-polymers	390	3
Water	108	6

Symmetry operations:

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

Calculated values:

Buried area	13080 Å2
ΔGint	-67 kcal/mol
Surface area	14130 Å2
Method	PISA

4

S: 2-hydroxymuconate tautomerase

T: 2-hydroxymuconate tautomerase

U: 2-hydroxymuconate tautomerase

V: 2-hydroxymuconate tautomerase

W: 2-hydroxymuconate tautomerase

X: 2-hydroxymuconate tautomerase

Summary:

• defined by author&software
• 40.9 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	40,931	6
Polymers	40,931	6
Non-polymers	0	0
Water	108	6

Symmetry operations:

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

Calculated values:

Buried area	12570 Å2
ΔGint	-68 kcal/mol
Surface area	14230 Å2
Method	PISA

5

Y: 2-hydroxymuconate tautomerase

Z: 2-hydroxymuconate tautomerase

a: 2-hydroxymuconate tautomerase

b: 2-hydroxymuconate tautomerase

c: 2-hydroxymuconate tautomerase

d: 2-hydroxymuconate tautomerase

Summary:

• defined by author&software
• 40.9 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	40,931	6
Polymers	40,931	6
Non-polymers	0	0
Water	108	6

Symmetry operations:

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

Calculated values:

Buried area	12540 Å2
ΔGint	-70 kcal/mol
Surface area	14430 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	62.746, 90.121, 171.445
Angle α, β, γ (deg.)	90.000, 96.850, 90.000
Int Tables number	4
Space group name H-M	P1211

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	A
2	24	Y
1	25	A
2	25	Z
1	26	A
2	26	a
1	27	A
2	27	b
1	28	A
2	28	c
1	29	A
2	29	d
1	30	B
2	30	C
1	31	B
2	31	D
1	32	B
2	32	E
1	33	B
2	33	F
1	34	B
2	34	G
1	35	B
2	35	H
1	36	B
2	36	I
1	37	B
2	37	J
1	38	B
2	38	K
1	39	B
2	39	L
1	40	B
2	40	M
1	41	B
2	41	N
1	42	B
2	42	O
1	43	B
2	43	P
1	44	B
2	44	Q
1	45	B
2	45	R
1	46	B
2	46	S
1	47	B
2	47	T
1	48	B
2	48	U
1	49	B
2	49	V
1	50	B
2	50	W
1	51	B
2	51	X
1	52	B
2	52	Y
1	53	B
2	53	Z
1	54	B
2	54	a
1	55	B
2	55	b
1	56	B
2	56	c
1	57	B
2	57	d
1	58	C
2	58	D
1	59	C
2	59	E
1	60	C
2	60	F
1	61	C
2	61	G
1	62	C
2	62	H
1	63	C
2	63	I
1	64	C
2	64	J
1	65	C
2	65	K
1	66	C
2	66	L
1	67	C
2	67	M
1	68	C
2	68	N
1	69	C
2	69	O
1	70	C
2	70	P
1	71	C
2	71	Q
1	72	C
2	72	R
1	73	C
2	73	S
1	74	C
2	74	T
1	75	C
2	75	U
1	76	C
2	76	V
1	77	C
2	77	W
1	78	C
2	78	X
1	79	C
2	79	Y
1	80	C
2	80	Z
1	81	C
2	81	a
1	82	C
2	82	b
1	83	C
2	83	c
1	84	C
2	84	d
1	85	D
2	85	E
1	86	D
2	86	F
1	87	D
2	87	G
1	88	D
2	88	H
1	89	D
2	89	I
1	90	D
2	90	J
1	91	D
2	91	K
1	92	D
2	92	L
1	93	D
2	93	M
1	94	D
2	94	N
1	95	D
2	95	O
1	96	D
2	96	P
1	97	D
2	97	Q
1	98	D
2	98	R
1	99	D
2	99	S
1	100	D
2	100	T
1	101	D
2	101	U
1	102	D
2	102	V
1	103	D
2	103	W
1	104	D
2	104	X
1	105	D
2	105	Y
1	106	D
2	106	Z
1	107	D
2	107	a
1	108	D
2	108	b
1	109	D
2	109	c
1	110	D
2	110	d
1	111	E
2	111	F
1	112	E
2	112	G
1	113	E
2	113	H
1	114	E
2	114	I
1	115	E
2	115	J
1	116	E
2	116	K
1	117	E
2	117	L
1	118	E
2	118	M
1	119	E
2	119	N
1	120	E
2	120	O
1	121	E
2	121	P
1	122	E
2	122	Q
1	123	E
2	123	R
1	124	E
2	124	S
1	125	E
2	125	T
1	126	E
2	126	U
1	127	E
2	127	V
1	128	E
2	128	W
1	129	E
2	129	X
1	130	E
2	130	Y
1	131	E
2	131	Z
1	132	E
2	132	a
1	133	E
2	133	b
1	134	E
2	134	c
1	135	E
2	135	d
1	136	F
2	136	G
1	137	F
2	137	H
1	138	F
2	138	I
1	139	F
2	139	J
1	140	F
2	140	K
1	141	F
2	141	L
1	142	F
2	142	M
1	143	F
2	143	N
1	144	F
2	144	O
1	145	F
2	145	P
1	146	F
2	146	Q
1	147	F
2	147	R
1	148	F
2	148	S
1	149	F
2	149	T
1	150	F
2	150	U
1	151	F
2	151	V
1	152	F
2	152	W
1	153	F
2	153	X
1	154	F
2	154	Y
1	155	F
2	155	Z
1	156	F
2	156	a
1	157	F
2	157	b
1	158	F
2	158	c
1	159	F
2	159	d
1	160	G
2	160	H
1	161	G
2	161	I
1	162	G
2	162	J
1	163	G
2	163	K
1	164	G
2	164	L
1	165	G
2	165	M
1	166	G
2	166	N
1	167	G
2	167	O
1	168	G
2	168	P
1	169	G
2	169	Q
1	170	G
2	170	R
1	171	G
2	171	S
1	172	G
2	172	T
1	173	G
2	173	U
1	174	G
2	174	V
1	175	G
2	175	W
1	176	G
2	176	X
1	177	G
2	177	Y
1	178	G
2	178	Z
1	179	G
2	179	a
1	180	G
2	180	b
1	181	G
2	181	c
1	182	G
2	182	d
1	183	H
2	183	I
1	184	H
2	184	J
1	185	H
2	185	K
1	186	H
2	186	L
1	187	H
2	187	M
1	188	H
2	188	N
1	189	H
2	189	O
1	190	H
2	190	P
1	191	H
2	191	Q
1	192	H
2	192	R
1	193	H
2	193	S
1	194	H
2	194	T
1	195	H
2	195	U
1	196	H
2	196	V
1	197	H
2	197	W
1	198	H
2	198	X
1	199	H
2	199	Y
1	200	H
2	200	Z
1	201	H
2	201	a
1	202	H
2	202	b
1	203	H
2	203	c
1	204	H
2	204	d
1	205	I
2	205	J
1	206	I
2	206	K
1	207	I
2	207	L
1	208	I
2	208	M
1	209	I
2	209	N
1	210	I
2	210	O
1	211	I
2	211	P
1	212	I
2	212	Q
1	213	I
2	213	R
1	214	I
2	214	S
1	215	I
2	215	T
1	216	I
2	216	U
1	217	I
2	217	V
1	218	I
2	218	W
1	219	I
2	219	X
1	220	I
2	220	Y
1	221	I
2	221	Z
1	222	I
2	222	a
1	223	I
2	223	b
1	224	I
2	224	c
1	225	I
2	225	d
1	226	J
2	226	K
1	227	J
2	227	L
1	228	J
2	228	M
1	229	J
2	229	N
1	230	J
2	230	O
1	231	J
2	231	P
1	232	J
2	232	Q
1	233	J
2	233	R
1	234	J
2	234	S
1	235	J
2	235	T
1	236	J
2	236	U
1	237	J
2	237	V
1	238	J
2	238	W
1	239	J
2	239	X
1	240	J
2	240	Y
1	241	J
2	241	Z
1	242	J
2	242	a
1	243	J
2	243	b
1	244	J
2	244	c
1	245	J
2	245	d
1	246	K
2	246	L
1	247	K
2	247	M
1	248	K
2	248	N
1	249	K
2	249	O
1	250	K
2	250	P
1	251	K
2	251	Q
1	252	K
2	252	R
1	253	K
2	253	S
1	254	K
2	254	T
1	255	K
2	255	U
1	256	K
2	256	V
1	257	K
2	257	W
1	258	K
2	258	X
1	259	K
2	259	Y
1	260	K
2	260	Z
1	261	K
2	261	a
1	262	K
2	262	b
1	263	K
2	263	c
1	264	K
2	264	d
1	265	L
2	265	M
1	266	L
2	266	N
1	267	L
2	267	O
1	268	L
2	268	P
1	269	L
2	269	Q
1	270	L
2	270	R
1	271	L
2	271	S
1	272	L
2	272	T
1	273	L
2	273	U
1	274	L
2	274	V
1	275	L
2	275	W
1	276	L
2	276	X
1	277	L
2	277	Y
1	278	L
2	278	Z
1	279	L
2	279	a
1	280	L
2	280	b
1	281	L
2	281	c
1	282	L
2	282	d
1	283	M
2	283	N
1	284	M
2	284	O
1	285	M
2	285	P
1	286	M
2	286	Q
1	287	M
2	287	R
1	288	M
2	288	S
1	289	M
2	289	T
1	290	M
2	290	U
1	291	M
2	291	V
1	292	M
2	292	W
1	293	M
2	293	X
1	294	M
2	294	Y
1	295	M
2	295	Z
1	296	M
2	296	a
1	297	M
2	297	b
1	298	M
2	298	c
1	299	M
2	299	d
1	300	N
2	300	O
1	301	N
2	301	P
1	302	N
2	302	Q
1	303	N
2	303	R
1	304	N
2	304	S
1	305	N
2	305	T
1	306	N
2	306	U
1	307	N
2	307	V
1	308	N
2	308	W
1	309	N
2	309	X
1	310	N
2	310	Y
1	311	N
2	311	Z
1	312	N
2	312	a
1	313	N
2	313	b
1	314	N
2	314	c
1	315	N
2	315	d
1	316	O
2	316	P
1	317	O
2	317	Q
1	318	O
2	318	R
1	319	O
2	319	S
1	320	O
2	320	T
1	321	O
2	321	U
1	322	O
2	322	V
1	323	O
2	323	W
1	324	O
2	324	X
1	325	O
2	325	Y
1	326	O
2	326	Z
1	327	O
2	327	a
1	328	O
2	328	b
1	329	O
2	329	c
1	330	O
2	330	d
1	331	P
2	331	Q
1	332	P
2	332	R
1	333	P
2	333	S
1	334	P
2	334	T
1	335	P
2	335	U
1	336	P
2	336	V
1	337	P
2	337	W
1	338	P
2	338	X
1	339	P
2	339	Y
1	340	P
2	340	Z
1	341	P
2	341	a
1	342	P
2	342	b
1	343	P
2	343	c
1	344	P
2	344	d
1	345	Q
2	345	R
1	346	Q
2	346	S
1	347	Q
2	347	T
1	348	Q
2	348	U
1	349	Q
2	349	V
1	350	Q
2	350	W
1	351	Q
2	351	X
1	352	Q
2	352	Y
1	353	Q
2	353	Z
1	354	Q
2	354	a
1	355	Q
2	355	b
1	356	Q
2	356	c
1	357	Q
2	357	d
1	358	R
2	358	S
1	359	R
2	359	T
1	360	R
2	360	U
1	361	R
2	361	V
1	362	R
2	362	W
1	363	R
2	363	X
1	364	R
2	364	Y
1	365	R
2	365	Z
1	366	R
2	366	a
1	367	R
2	367	b
1	368	R
2	368	c
1	369	R
2	369	d
1	370	S
2	370	T
1	371	S
2	371	U
1	372	S
2	372	V
1	373	S
2	373	W
1	374	S
2	374	X
1	375	S
2	375	Y
1	376	S
2	376	Z
1	377	S
2	377	a
1	378	S
2	378	b
1	379	S
2	379	c
1	380	S
2	380	d
1	381	T
2	381	U
1	382	T
2	382	V
1	383	T
2	383	W
1	384	T
2	384	X
1	385	T
2	385	Y
1	386	T
2	386	Z
1	387	T
2	387	a
1	388	T
2	388	b
1	389	T
2	389	c
1	390	T
2	390	d
1	391	U
2	391	V
1	392	U
2	392	W
1	393	U
2	393	X
1	394	U
2	394	Y
1	395	U
2	395	Z
1	396	U
2	396	a
1	397	U
2	397	b
1	398	U
2	398	c
1	399	U
2	399	d
1	400	V
2	400	W
1	401	V
2	401	X
1	402	V
2	402	Y
1	403	V
2	403	Z
1	404	V
2	404	a
1	405	V
2	405	b
1	406	V
2	406	c
1	407	V
2	407	d
1	408	W
2	408	X
1	409	W
2	409	Y
1	410	W
2	410	Z
1	411	W
2	411	a
1	412	W
2	412	b
1	413	W
2	413	c
1	414	W
2	414	d
1	415	X
2	415	Y
1	416	X
2	416	Z
1	417	X
2	417	a
1	418	X
2	418	b
1	419	X
2	419	c
1	420	X
2	420	d
1	421	Y
2	421	Z
1	422	Y
2	422	a
1	423	Y
2	423	b
1	424	Y
2	424	c
1	425	Y
2	425	d
1	426	Z
2	426	a
1	427	Z
2	427	b
1	428	Z
2	428	c
1	429	Z
2	429	d
1	430	a
2	430	b
1	431	a
2	431	c
1	432	a
2	432	d
1	433	b
2	433	c
1	434	b
2	434	d
1	435	c
2	435	d

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Refine code	Auth asym-ID	Auth seq-ID
1	0	1	0	A	1 - 57
2	0	1	0	B	1 - 57
1	0	2	0	A	1 - 58
2	0	2	0	C	1 - 58
1	0	3	0	A	1 - 59
2	0	3	0	D	1 - 59
1	0	4	0	A	1 - 59
2	0	4	0	E	1 - 59
1	0	5	0	A	1 - 59
2	0	5	0	F	1 - 59
1	0	6	0	A	1 - 59
2	0	6	0	G	1 - 59
1	0	7	0	A	1 - 59
2	0	7	0	H	1 - 59
1	0	8	0	A	1 - 59
2	0	8	0	I	1 - 59
1	0	9	0	A	1 - 59
2	0	9	0	J	1 - 59
1	0	10	0	A	1 - 59
2	0	10	0	K	1 - 59
1	0	11	0	A	1 - 57
2	0	11	0	L	1 - 57
1	0	12	0	A	1 - 59
2	0	12	0	M	1 - 59
1	0	13	0	A	1 - 58
2	0	13	0	N	1 - 58
1	0	14	0	A	1 - 58
2	0	14	0	O	1 - 58
1	0	15	0	A	1 - 57
2	0	15	0	P	1 - 57
1	0	16	0	A	1 - 58
2	0	16	0	Q	1 - 58
1	0	17	0	A	1 - 58
2	0	17	0	R	1 - 58
1	0	18	0	A	1 - 59
2	0	18	0	S	1 - 59
1	0	19	0	A	1 - 56
2	0	19	0	T	1 - 56
1	0	20	0	A	1 - 56
2	0	20	0	U	1 - 56
1	0	21	0	A	1 - 56
2	0	21	0	V	1 - 56
1	0	22	0	A	1 - 58
2	0	22	0	W	1 - 58
1	0	23	0	A	1 - 58
2	0	23	0	X	1 - 58
1	0	24	0	A	1 - 58
2	0	24	0	Y	1 - 58
1	0	25	0	A	1 - 58
2	0	25	0	Z	1 - 58
1	0	26	0	A	1 - 56
2	0	26	0	a	1 - 56
1	0	27	0	A	1 - 58
2	0	27	0	b	1 - 58
1	0	28	0	A	1 - 58
2	0	28	0	c	1 - 58
1	0	29	0	A	1 - 58
2	0	29	0	d	1 - 58
1	0	30	0	B	1 - 57
2	0	30	0	C	1 - 57
1	0	31	0	B	1 - 57
2	0	31	0	D	1 - 57
1	0	32	0	B	1 - 57
2	0	32	0	E	1 - 57
1	0	33	0	B	1 - 57
2	0	33	0	F	1 - 57
1	0	34	0	B	1 - 57
2	0	34	0	G	1 - 57
1	0	35	0	B	1 - 57
2	0	35	0	H	1 - 57
1	0	36	0	B	1 - 57
2	0	36	0	I	1 - 57
1	0	37	0	B	1 - 57
2	0	37	0	J	1 - 57
1	0	38	0	B	1 - 57
2	0	38	0	K	1 - 57
1	0	39	0	B	1 - 58
2	0	39	0	L	1 - 58
1	0	40	0	B	1 - 57
2	0	40	0	M	1 - 57
1	0	41	0	B	1 - 57
2	0	41	0	N	1 - 57
1	0	42	0	B	1 - 57
2	0	42	0	O	1 - 57
1	0	43	0	B	1 - 58
2	0	43	0	P	1 - 58
1	0	44	0	B	1 - 57
2	0	44	0	Q	1 - 57
1	0	45	0	B	1 - 57
2	0	45	0	R	1 - 57
1	0	46	0	B	1 - 57
2	0	46	0	S	1 - 57
1	0	47	0	B	1 - 56
2	0	47	0	T	1 - 56
1	0	48	0	B	1 - 56
2	0	48	0	U	1 - 56
1	0	49	0	B	1 - 56
2	0	49	0	V	1 - 56
1	0	50	0	B	1 - 57
2	0	50	0	W	1 - 57
1	0	51	0	B	1 - 57
2	0	51	0	X	1 - 57
1	0	52	0	B	1 - 57
2	0	52	0	Y	1 - 57
1	0	53	0	B	1 - 57
2	0	53	0	Z	1 - 57
1	0	54	0	B	1 - 56
2	0	54	0	a	1 - 56
1	0	55	0	B	1 - 57
2	0	55	0	b	1 - 57
1	0	56	0	B	1 - 57
2	0	56	0	c	1 - 57
1	0	57	0	B	1 - 57
2	0	57	0	d	1 - 57
1	0	58	0	C	1 - 58
2	0	58	0	D	1 - 58
1	0	59	0	C	1 - 58
2	0	59	0	E	1 - 58
1	0	60	0	C	1 - 58
2	0	60	0	F	1 - 58
1	0	61	0	C	1 - 58
2	0	61	0	G	1 - 58
1	0	62	0	C	1 - 58
2	0	62	0	H	1 - 58
1	0	63	0	C	1 - 58
2	0	63	0	I	1 - 58
1	0	64	0	C	1 - 58
2	0	64	0	J	1 - 58
1	0	65	0	C	1 - 58
2	0	65	0	K	1 - 58
1	0	66	0	C	1 - 57
2	0	66	0	L	1 - 57
1	0	67	0	C	1 - 58
2	0	67	0	M	1 - 58
1	0	68	0	C	1 - 59
2	0	68	0	N	1 - 59
1	0	69	0	C	1 - 59
2	0	69	0	O	1 - 59
1	0	70	0	C	1 - 57
2	0	70	0	P	1 - 57
1	0	71	0	C	1 - 59
2	0	71	0	Q	1 - 59
1	0	72	0	C	1 - 59
2	0	72	0	R	1 - 59
1	0	73	0	C	1 - 58
2	0	73	0	S	1 - 58
1	0	74	0	C	1 - 56
2	0	74	0	T	1 - 56
1	0	75	0	C	1 - 56
2	0	75	0	U	1 - 56
1	0	76	0	C	1 - 56
2	0	76	0	V	1 - 56
1	0	77	0	C	1 - 59
2	0	77	0	W	1 - 59
1	0	78	0	C	1 - 59
2	0	78	0	X	1 - 59
1	0	79	0	C	1 - 59
2	0	79	0	Y	1 - 59
1	0	80	0	C	1 - 59
2	0	80	0	Z	1 - 59
1	0	81	0	C	1 - 56
2	0	81	0	a	1 - 56
1	0	82	0	C	1 - 59
2	0	82	0	b	1 - 59
1	0	83	0	C	1 - 59
2	0	83	0	c	1 - 59
1	0	84	0	C	1 - 59
2	0	84	0	d	1 - 59
1	0	85	0	D	1 - 60
2	0	85	0	E	1 - 60
1	0	86	0	D	1 - 60
2	0	86	0	F	1 - 60
1	0	87	0	D	1 - 60
2	0	87	0	G	1 - 60
1	0	88	0	D	1 - 60
2	0	88	0	H	1 - 60
1	0	89	0	D	1 - 60
2	0	89	0	I	1 - 60
1	0	90	0	D	1 - 60
2	0	90	0	J	1 - 60
1	0	91	0	D	1 - 60
2	0	91	0	K	1 - 60
1	0	92	0	D	1 - 57
2	0	92	0	L	1 - 57
1	0	93	0	D	1 - 60
2	0	93	0	M	1 - 60
1	0	94	0	D	1 - 58
2	0	94	0	N	1 - 58
1	0	95	0	D	1 - 58
2	0	95	0	O	1 - 58
1	0	96	0	D	1 - 57
2	0	96	0	P	1 - 57
1	0	97	0	D	1 - 58
2	0	97	0	Q	1 - 58
1	0	98	0	D	1 - 58
2	0	98	0	R	1 - 58
1	0	99	0	D	1 - 60
2	0	99	0	S	1 - 60
1	0	100	0	D	1 - 56
2	0	100	0	T	1 - 56
1	0	101	0	D	1 - 56
2	0	101	0	U	1 - 56
1	0	102	0	D	1 - 56
2	0	102	0	V	1 - 56
1	0	103	0	D	1 - 58
2	0	103	0	W	1 - 58
1	0	104	0	D	1 - 58
2	0	104	0	X	1 - 58
1	0	105	0	D	1 - 58
2	0	105	0	Y	1 - 58
1	0	106	0	D	1 - 58
2	0	106	0	Z	1 - 58
1	0	107	0	D	1 - 56
2	0	107	0	a	1 - 56
1	0	108	0	D	1 - 58
2	0	108	0	b	1 - 58
1	0	109	0	D	1 - 58
2	0	109	0	c	1 - 58
1	0	110	0	D	1 - 58
2	0	110	0	d	1 - 58
1	0	111	0	E	1 - 60
2	0	111	0	F	1 - 60
1	0	112	0	E	1 - 60
2	0	112	0	G	1 - 60
1	0	113	0	E	1 - 60
2	0	113	0	H	1 - 60
1	0	114	0	E	1 - 60
2	0	114	0	I	1 - 60
1	0	115	0	E	1 - 60
2	0	115	0	J	1 - 60
1	0	116	0	E	1 - 60
2	0	116	0	K	1 - 60
1	0	117	0	E	1 - 57
2	0	117	0	L	1 - 57
1	0	118	0	E	1 - 60
2	0	118	0	M	1 - 60
1	0	119	0	E	1 - 58
2	0	119	0	N	1 - 58
1	0	120	0	E	1 - 58
2	0	120	0	O	1 - 58
1	0	121	0	E	1 - 57
2	0	121	0	P	1 - 57
1	0	122	0	E	1 - 58
2	0	122	0	Q	1 - 58
1	0	123	0	E	1 - 58
2	0	123	0	R	1 - 58
1	0	124	0	E	1 - 60
2	0	124	0	S	1 - 60
1	0	125	0	E	1 - 56
2	0	125	0	T	1 - 56
1	0	126	0	E	1 - 56
2	0	126	0	U	1 - 56
1	0	127	0	E	1 - 56
2	0	127	0	V	1 - 56
1	0	128	0	E	1 - 58
2	0	128	0	W	1 - 58
1	0	129	0	E	1 - 58
2	0	129	0	X	1 - 58
1	0	130	0	E	1 - 58
2	0	130	0	Y	1 - 58
1	0	131	0	E	1 - 58
2	0	131	0	Z	1 - 58
1	0	132	0	E	1 - 56
2	0	132	0	a	1 - 56
1	0	133	0	E	1 - 58
2	0	133	0	b	1 - 58
1	0	134	0	E	1 - 58
2	0	134	0	c	1 - 58
1	0	135	0	E	1 - 58
2	0	135	0	d	1 - 58
1	0	136	0	F	1 - 60
2	0	136	0	G	1 - 60
1	0	137	0	F	1 - 60
2	0	137	0	H	1 - 60
1	0	138	0	F	1 - 60
2	0	138	0	I	1 - 60
1	0	139	0	F	1 - 60
2	0	139	0	J	1 - 60
1	0	140	0	F	1 - 60
2	0	140	0	K	1 - 60
1	0	141	0	F	1 - 57
2	0	141	0	L	1 - 57
1	0	142	0	F	1 - 60
2	0	142	0	M	1 - 60
1	0	143	0	F	1 - 58
2	0	143	0	N	1 - 58
1	0	144	0	F	1 - 58
2	0	144	0	O	1 - 58
1	0	145	0	F	1 - 57
2	0	145	0	P	1 - 57
1	0	146	0	F	1 - 58
2	0	146	0	Q	1 - 58
1	0	147	0	F	1 - 58
2	0	147	0	R	1 - 58
1	0	148	0	F	1 - 60
2	0	148	0	S	1 - 60
1	0	149	0	F	1 - 56
2	0	149	0	T	1 - 56
1	0	150	0	F	1 - 56
2	0	150	0	U	1 - 56
1	0	151	0	F	1 - 56
2	0	151	0	V	1 - 56
1	0	152	0	F	1 - 58
2	0	152	0	W	1 - 58
1	0	153	0	F	1 - 58
2	0	153	0	X	1 - 58
1	0	154	0	F	1 - 58
2	0	154	0	Y	1 - 58
1	0	155	0	F	1 - 58
2	0	155	0	Z	1 - 58
1	0	156	0	F	1 - 56
2	0	156	0	a	1 - 56
1	0	157	0	F	1 - 58
2	0	157	0	b	1 - 58
1	0	158	0	F	1 - 58
2	0	158	0	c	1 - 58
1	0	159	0	F	1 - 58
2	0	159	0	d	1 - 58
1	0	160	0	G	1 - 60
2	0	160	0	H	1 - 60
1	0	161	0	G	1 - 60
2	0	161	0	I	1 - 60
1	0	162	0	G	1 - 60
2	0	162	0	J	1 - 60
1	0	163	0	G	1 - 60
2	0	163	0	K	1 - 60
1	0	164	0	G	1 - 57
2	0	164	0	L	1 - 57
1	0	165	0	G	1 - 60
2	0	165	0	M	1 - 60
1	0	166	0	G	1 - 58
2	0	166	0	N	1 - 58
1	0	167	0	G	1 - 58
2	0	167	0	O	1 - 58
1	0	168	0	G	1 - 57
2	0	168	0	P	1 - 57
1	0	169	0	G	1 - 58
2	0	169	0	Q	1 - 58
1	0	170	0	G	1 - 58
2	0	170	0	R	1 - 58
1	0	171	0	G	1 - 60
2	0	171	0	S	1 - 60
1	0	172	0	G	1 - 56
2	0	172	0	T	1 - 56
1	0	173	0	G	1 - 56
2	0	173	0	U	1 - 56
1	0	174	0	G	1 - 56
2	0	174	0	V	1 - 56
1	0	175	0	G	1 - 58
2	0	175	0	W	1 - 58
1	0	176	0	G	1 - 58
2	0	176	0	X	1 - 58
1	0	177	0	G	1 - 58
2	0	177	0	Y	1 - 58
1	0	178	0	G	1 - 58
2	0	178	0	Z	1 - 58
1	0	179	0	G	1 - 56
2	0	179	0	a	1 - 56
1	0	180	0	G	1 - 58
2	0	180	0	b	1 - 58
1	0	181	0	G	1 - 58
2	0	181	0	c	1 - 58
1	0	182	0	G	1 - 58
2	0	182	0	d	1 - 58
1	0	183	0	H	1 - 60
2	0	183	0	I	1 - 60
1	0	184	0	H	1 - 60
2	0	184	0	J	1 - 60
1	0	185	0	H	1 - 60
2	0	185	0	K	1 - 60
1	0	186	0	H	1 - 57
2	0	186	0	L	1 - 57
1	0	187	0	H	1 - 60
2	0	187	0	M	1 - 60
1	0	188	0	H	1 - 58
2	0	188	0	N	1 - 58
1	0	189	0	H	1 - 58
2	0	189	0	O	1 - 58
1	0	190	0	H	1 - 57
2	0	190	0	P	1 - 57
1	0	191	0	H	1 - 58
2	0	191	0	Q	1 - 58
1	0	192	0	H	1 - 58
2	0	192	0	R	1 - 58
1	0	193	0	H	1 - 60
2	0	193	0	S	1 - 60
1	0	194	0	H	1 - 56
2	0	194	0	T	1 - 56
1	0	195	0	H	1 - 56
2	0	195	0	U	1 - 56
1	0	196	0	H	1 - 56
2	0	196	0	V	1 - 56
1	0	197	0	H	1 - 58
2	0	197	0	W	1 - 58
1	0	198	0	H	1 - 58
2	0	198	0	X	1 - 58
1	0	199	0	H	1 - 58
2	0	199	0	Y	1 - 58
1	0	200	0	H	1 - 58
2	0	200	0	Z	1 - 58
1	0	201	0	H	1 - 56
2	0	201	0	a	1 - 56
1	0	202	0	H	1 - 58
2	0	202	0	b	1 - 58
1	0	203	0	H	1 - 58
2	0	203	0	c	1 - 58
1	0	204	0	H	1 - 58
2	0	204	0	d	1 - 58
1	0	205	0	I	1 - 60
2	0	205	0	J	1 - 60
1	0	206	0	I	1 - 60
2	0	206	0	K	1 - 60
1	0	207	0	I	1 - 57
2	0	207	0	L	1 - 57
1	0	208	0	I	1 - 60
2	0	208	0	M	1 - 60
1	0	209	0	I	1 - 58
2	0	209	0	N	1 - 58
1	0	210	0	I	1 - 58
2	0	210	0	O	1 - 58
1	0	211	0	I	1 - 57
2	0	211	0	P	1 - 57
1	0	212	0	I	1 - 58
2	0	212	0	Q	1 - 58
1	0	213	0	I	1 - 58
2	0	213	0	R	1 - 58
1	0	214	0	I	1 - 60
2	0	214	0	S	1 - 60
1	0	215	0	I	1 - 56
2	0	215	0	T	1 - 56
1	0	216	0	I	1 - 56
2	0	216	0	U	1 - 56
1	0	217	0	I	1 - 56
2	0	217	0	V	1 - 56
1	0	218	0	I	1 - 58
2	0	218	0	W	1 - 58
1	0	219	0	I	1 - 58
2	0	219	0	X	1 - 58
1	0	220	0	I	1 - 58
2	0	220	0	Y	1 - 58
1	0	221	0	I	1 - 58
2	0	221	0	Z	1 - 58
1	0	222	0	I	1 - 56
2	0	222	0	a	1 - 56
1	0	223	0	I	1 - 58
2	0	223	0	b	1 - 58
1	0	224	0	I	1 - 58
2	0	224	0	c	1 - 58
1	0	225	0	I	1 - 58
2	0	225	0	d	1 - 58
1	0	226	0	J	1 - 60
2	0	226	0	K	1 - 60
1	0	227	0	J	1 - 57
2	0	227	0	L	1 - 57
1	0	228	0	J	1 - 60
2	0	228	0	M	1 - 60
1	0	229	0	J	1 - 58
2	0	229	0	N	1 - 58
1	0	230	0	J	1 - 58
2	0	230	0	O	1 - 58
1	0	231	0	J	1 - 57
2	0	231	0	P	1 - 57
1	0	232	0	J	1 - 58
2	0	232	0	Q	1 - 58
1	0	233	0	J	1 - 58
2	0	233	0	R	1 - 58
1	0	234	0	J	1 - 60
2	0	234	0	S	1 - 60
1	0	235	0	J	1 - 56
2	0	235	0	T	1 - 56
1	0	236	0	J	1 - 56
2	0	236	0	U	1 - 56
1	0	237	0	J	1 - 56
2	0	237	0	V	1 - 56
1	0	238	0	J	1 - 58
2	0	238	0	W	1 - 58
1	0	239	0	J	1 - 58
2	0	239	0	X	1 - 58
1	0	240	0	J	1 - 58
2	0	240	0	Y	1 - 58
1	0	241	0	J	1 - 58
2	0	241	0	Z	1 - 58
1	0	242	0	J	1 - 56
2	0	242	0	a	1 - 56
1	0	243	0	J	1 - 58
2	0	243	0	b	1 - 58
1	0	244	0	J	1 - 58
2	0	244	0	c	1 - 58
1	0	245	0	J	1 - 58
2	0	245	0	d	1 - 58
1	0	246	0	K	1 - 57
2	0	246	0	L	1 - 57
1	0	247	0	K	1 - 60
2	0	247	0	M	1 - 60
1	0	248	0	K	1 - 58
2	0	248	0	N	1 - 58
1	0	249	0	K	1 - 58
2	0	249	0	O	1 - 58
1	0	250	0	K	1 - 57
2	0	250	0	P	1 - 57
1	0	251	0	K	1 - 58
2	0	251	0	Q	1 - 58
1	0	252	0	K	1 - 58
2	0	252	0	R	1 - 58
1	0	253	0	K	1 - 60
2	0	253	0	S	1 - 60
1	0	254	0	K	1 - 56
2	0	254	0	T	1 - 56
1	0	255	0	K	1 - 56
2	0	255	0	U	1 - 56
1	0	256	0	K	1 - 56
2	0	256	0	V	1 - 56
1	0	257	0	K	1 - 58
2	0	257	0	W	1 - 58
1	0	258	0	K	1 - 58
2	0	258	0	X	1 - 58
1	0	259	0	K	1 - 58
2	0	259	0	Y	1 - 58
1	0	260	0	K	1 - 58
2	0	260	0	Z	1 - 58
1	0	261	0	K	1 - 56
2	0	261	0	a	1 - 56
1	0	262	0	K	1 - 58
2	0	262	0	b	1 - 58
1	0	263	0	K	1 - 58
2	0	263	0	c	1 - 58
1	0	264	0	K	1 - 58
2	0	264	0	d	1 - 58
1	0	265	0	L	1 - 57
2	0	265	0	M	1 - 57
1	0	266	0	L	1 - 57
2	0	266	0	N	1 - 57
1	0	267	0	L	1 - 57
2	0	267	0	O	1 - 57
1	0	268	0	L	1 - 58
2	0	268	0	P	1 - 58
1	0	269	0	L	1 - 57
2	0	269	0	Q	1 - 57
1	0	270	0	L	1 - 57
2	0	270	0	R	1 - 57
1	0	271	0	L	1 - 57
2	0	271	0	S	1 - 57
1	0	272	0	L	1 - 56
2	0	272	0	T	1 - 56
1	0	273	0	L	1 - 56
2	0	273	0	U	1 - 56
1	0	274	0	L	1 - 56
2	0	274	0	V	1 - 56
1	0	275	0	L	1 - 57
2	0	275	0	W	1 - 57
1	0	276	0	L	1 - 57
2	0	276	0	X	1 - 57
1	0	277	0	L	1 - 57
2	0	277	0	Y	1 - 57
1	0	278	0	L	1 - 57
2	0	278	0	Z	1 - 57
1	0	279	0	L	1 - 56
2	0	279	0	a	1 - 56
1	0	280	0	L	1 - 57
2	0	280	0	b	1 - 57
1	0	281	0	L	1 - 57
2	0	281	0	c	1 - 57
1	0	282	0	L	1 - 57
2	0	282	0	d	1 - 57
1	0	283	0	M	1 - 58
2	0	283	0	N	1 - 58
1	0	284	0	M	1 - 58
2	0	284	0	O	1 - 58
1	0	285	0	M	1 - 57
2	0	285	0	P	1 - 57
1	0	286	0	M	1 - 58
2	0	286	0	Q	1 - 58
1	0	287	0	M	1 - 58
2	0	287	0	R	1 - 58
1	0	288	0	M	1 - 60
2	0	288	0	S	1 - 60
1	0	289	0	M	1 - 56
2	0	289	0	T	1 - 56
1	0	290	0	M	1 - 56
2	0	290	0	U	1 - 56
1	0	291	0	M	1 - 56
2	0	291	0	V	1 - 56
1	0	292	0	M	1 - 58
2	0	292	0	W	1 - 58
1	0	293	0	M	1 - 58
2	0	293	0	X	1 - 58
1	0	294	0	M	1 - 58
2	0	294	0	Y	1 - 58
1	0	295	0	M	1 - 58
2	0	295	0	Z	1 - 58
1	0	296	0	M	1 - 56
2	0	296	0	a	1 - 56
1	0	297	0	M	1 - 58
2	0	297	0	b	1 - 58
1	0	298	0	M	1 - 58
2	0	298	0	c	1 - 58
1	0	299	0	M	1 - 58
2	0	299	0	d	1 - 58
1	0	300	0	N	1 - 59
2	0	300	0	O	1 - 59
1	0	301	0	N	1 - 57
2	0	301	0	P	1 - 57
1	0	302	0	N	1 - 59
2	0	302	0	Q	1 - 59
1	0	303	0	N	1 - 59
2	0	303	0	R	1 - 59
1	0	304	0	N	1 - 58
2	0	304	0	S	1 - 58
1	0	305	0	N	1 - 56
2	0	305	0	T	1 - 56
1	0	306	0	N	1 - 56
2	0	306	0	U	1 - 56
1	0	307	0	N	1 - 56
2	0	307	0	V	1 - 56
1	0	308	0	N	1 - 59
2	0	308	0	W	1 - 59
1	0	309	0	N	1 - 59
2	0	309	0	X	1 - 59
1	0	310	0	N	1 - 59
2	0	310	0	Y	1 - 59
1	0	311	0	N	1 - 59
2	0	311	0	Z	1 - 59
1	0	312	0	N	1 - 56
2	0	312	0	a	1 - 56
1	0	313	0	N	1 - 59
2	0	313	0	b	1 - 59
1	0	314	0	N	1 - 59
2	0	314	0	c	1 - 59
1	0	315	0	N	1 - 59
2	0	315	0	d	1 - 59
1	0	316	0	O	1 - 57
2	0	316	0	P	1 - 57
1	0	317	0	O	1 - 59
2	0	317	0	Q	1 - 59
1	0	318	0	O	1 - 59
2	0	318	0	R	1 - 59
1	0	319	0	O	1 - 58
2	0	319	0	S	1 - 58
1	0	320	0	O	1 - 56
2	0	320	0	T	1 - 56
1	0	321	0	O	1 - 56
2	0	321	0	U	1 - 56
1	0	322	0	O	1 - 56
2	0	322	0	V	1 - 56
1	0	323	0	O	1 - 59
2	0	323	0	W	1 - 59
1	0	324	0	O	1 - 59
2	0	324	0	X	1 - 59
1	0	325	0	O	1 - 59
2	0	325	0	Y	1 - 59
1	0	326	0	O	1 - 59
2	0	326	0	Z	1 - 59
1	0	327	0	O	1 - 56
2	0	327	0	a	1 - 56
1	0	328	0	O	1 - 59
2	0	328	0	b	1 - 59
1	0	329	0	O	1 - 59
2	0	329	0	c	1 - 59
1	0	330	0	O	1 - 59
2	0	330	0	d	1 - 59
1	0	331	0	P	1 - 57
2	0	331	0	Q	1 - 57
1	0	332	0	P	1 - 57
2	0	332	0	R	1 - 57
1	0	333	0	P	1 - 57
2	0	333	0	S	1 - 57
1	0	334	0	P	1 - 56
2	0	334	0	T	1 - 56
1	0	335	0	P	1 - 56
2	0	335	0	U	1 - 56
1	0	336	0	P	1 - 56
2	0	336	0	V	1 - 56
1	0	337	0	P	1 - 57
2	0	337	0	W	1 - 57
1	0	338	0	P	1 - 57
2	0	338	0	X	1 - 57
1	0	339	0	P	1 - 57
2	0	339	0	Y	1 - 57
1	0	340	0	P	1 - 57
2	0	340	0	Z	1 - 57
1	0	341	0	P	1 - 56
2	0	341	0	a	1 - 56
1	0	342	0	P	1 - 57
2	0	342	0	b	1 - 57
1	0	343	0	P	1 - 57
2	0	343	0	c	1 - 57
1	0	344	0	P	1 - 57
2	0	344	0	d	1 - 57
1	0	345	0	Q	1 - 59
2	0	345	0	R	1 - 59
1	0	346	0	Q	1 - 58
2	0	346	0	S	1 - 58
1	0	347	0	Q	1 - 56
2	0	347	0	T	1 - 56
1	0	348	0	Q	1 - 56
2	0	348	0	U	1 - 56
1	0	349	0	Q	1 - 56
2	0	349	0	V	1 - 56
1	0	350	0	Q	1 - 59
2	0	350	0	W	1 - 59
1	0	351	0	Q	1 - 59
2	0	351	0	X	1 - 59
1	0	352	0	Q	1 - 59
2	0	352	0	Y	1 - 59
1	0	353	0	Q	1 - 59
2	0	353	0	Z	1 - 59
1	0	354	0	Q	1 - 56
2	0	354	0	a	1 - 56
1	0	355	0	Q	1 - 59
2	0	355	0	b	1 - 59
1	0	356	0	Q	1 - 59
2	0	356	0	c	1 - 59
1	0	357	0	Q	1 - 59
2	0	357	0	d	1 - 59
1	0	358	0	R	1 - 58
2	0	358	0	S	1 - 58
1	0	359	0	R	1 - 56
2	0	359	0	T	1 - 56
1	0	360	0	R	1 - 56
2	0	360	0	U	1 - 56
1	0	361	0	R	1 - 56
2	0	361	0	V	1 - 56
1	0	362	0	R	1 - 59
2	0	362	0	W	1 - 59
1	0	363	0	R	1 - 59
2	0	363	0	X	1 - 59
1	0	364	0	R	1 - 59
2	0	364	0	Y	1 - 59
1	0	365	0	R	1 - 59
2	0	365	0	Z	1 - 59
1	0	366	0	R	1 - 56
2	0	366	0	a	1 - 56
1	0	367	0	R	1 - 59
2	0	367	0	b	1 - 59
1	0	368	0	R	1 - 59
2	0	368	0	c	1 - 59
1	0	369	0	R	1 - 59
2	0	369	0	d	1 - 59
1	0	370	0	S	1 - 56
2	0	370	0	T	1 - 56
1	0	371	0	S	1 - 56
2	0	371	0	U	1 - 56
1	0	372	0	S	1 - 56
2	0	372	0	V	1 - 56
1	0	373	0	S	1 - 58
2	0	373	0	W	1 - 58
1	0	374	0	S	1 - 58
2	0	374	0	X	1 - 58
1	0	375	0	S	1 - 58
2	0	375	0	Y	1 - 58
1	0	376	0	S	1 - 58
2	0	376	0	Z	1 - 58
1	0	377	0	S	1 - 56
2	0	377	0	a	1 - 56
1	0	378	0	S	1 - 58
2	0	378	0	b	1 - 58
1	0	379	0	S	1 - 58
2	0	379	0	c	1 - 58
1	0	380	0	S	1 - 58
2	0	380	0	d	1 - 58
1	0	381	0	T	1 - 57
2	0	381	0	U	1 - 57
1	0	382	0	T	1 - 57
2	0	382	0	V	1 - 57
1	0	383	0	T	1 - 56
2	0	383	0	W	1 - 56
1	0	384	0	T	1 - 56
2	0	384	0	X	1 - 56
1	0	385	0	T	1 - 56
2	0	385	0	Y	1 - 56
1	0	386	0	T	1 - 56
2	0	386	0	Z	1 - 56
1	0	387	0	T	1 - 57
2	0	387	0	a	1 - 57
1	0	388	0	T	1 - 56
2	0	388	0	b	1 - 56
1	0	389	0	T	1 - 56
2	0	389	0	c	1 - 56
1	0	390	0	T	1 - 56
2	0	390	0	d	1 - 56
1	0	391	0	U	1 - 57
2	0	391	0	V	1 - 57
1	0	392	0	U	1 - 56
2	0	392	0	W	1 - 56
1	0	393	0	U	1 - 56
2	0	393	0	X	1 - 56
1	0	394	0	U	1 - 56
2	0	394	0	Y	1 - 56
1	0	395	0	U	1 - 56
2	0	395	0	Z	1 - 56
1	0	396	0	U	1 - 57
2	0	396	0	a	1 - 57
1	0	397	0	U	1 - 56
2	0	397	0	b	1 - 56
1	0	398	0	U	1 - 56
2	0	398	0	c	1 - 56
1	0	399	0	U	1 - 56
2	0	399	0	d	1 - 56
1	0	400	0	V	1 - 56
2	0	400	0	W	1 - 56
1	0	401	0	V	1 - 56
2	0	401	0	X	1 - 56
1	0	402	0	V	1 - 56
2	0	402	0	Y	1 - 56
1	0	403	0	V	1 - 56
2	0	403	0	Z	1 - 56
1	0	404	0	V	1 - 57
2	0	404	0	a	1 - 57
1	0	405	0	V	1 - 56
2	0	405	0	b	1 - 56
1	0	406	0	V	1 - 56
2	0	406	0	c	1 - 56
1	0	407	0	V	1 - 56
2	0	407	0	d	1 - 56
1	0	408	0	W	1 - 59
2	0	408	0	X	1 - 59
1	0	409	0	W	1 - 59
2	0	409	0	Y	1 - 59
1	0	410	0	W	1 - 59
2	0	410	0	Z	1 - 59
1	0	411	0	W	1 - 56
2	0	411	0	a	1 - 56
1	0	412	0	W	1 - 59
2	0	412	0	b	1 - 59
1	0	413	0	W	1 - 59
2	0	413	0	c	1 - 59
1	0	414	0	W	1 - 59
2	0	414	0	d	1 - 59
1	0	415	0	X	1 - 59
2	0	415	0	Y	1 - 59
1	0	416	0	X	1 - 59
2	0	416	0	Z	1 - 59
1	0	417	0	X	1 - 56
2	0	417	0	a	1 - 56
1	0	418	0	X	1 - 59
2	0	418	0	b	1 - 59
1	0	419	0	X	1 - 59
2	0	419	0	c	1 - 59
1	0	420	0	X	1 - 59
2	0	420	0	d	1 - 59
1	0	421	0	Y	1 - 59
2	0	421	0	Z	1 - 59
1	0	422	0	Y	1 - 56
2	0	422	0	a	1 - 56
1	0	423	0	Y	1 - 59
2	0	423	0	b	1 - 59
1	0	424	0	Y	1 - 59
2	0	424	0	c	1 - 59
1	0	425	0	Y	1 - 59
2	0	425	0	d	1 - 59
1	0	426	0	Z	1 - 56
2	0	426	0	a	1 - 56
1	0	427	0	Z	1 - 59
2	0	427	0	b	1 - 59
1	0	428	0	Z	1 - 59
2	0	428	0	c	1 - 59
1	0	429	0	Z	1 - 59
2	0	429	0	d	1 - 59
1	0	430	0	a	1 - 56
2	0	430	0	b	1 - 56
1	0	431	0	a	1 - 56
2	0	431	0	c	1 - 56
1	0	432	0	a	1 - 56
2	0	432	0	d	1 - 56
1	0	433	0	b	1 - 59
2	0	433	0	c	1 - 59
1	0	434	0	b	1 - 59
2	0	434	0	d	1 - 59
1	0	435	0	c	1 - 59
2	0	435	0	d	1 - 59

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
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435

Components

#1: Protein

A B C D E F G H I J K L M N O P Q R S ...
2-hydroxymuconate tautomerase / / 4-oxalocrotonate tautomerase / 4-OT

Details:

Mass: 6821.838 Da / Num. of mol.: 30
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas putida (bacteria) / Gene: xylH / Production host: Escherichia coli K-12 (bacteria) / Strain (production host): K12 / References: UniProt: Q01468, 2-hydroxymuconate tautomerase

#2: Chemical

A-101 B-101 C-101 F-101 G-101 L-101 O-101 P-101 R-101
ChemComp-7DH / (3E)-5-hydroxy-2-oxopent-3-enoic acid

Details:

Mass: 130.099 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C₅H₆O₄

#3: Water

ChemComp-HOH / water / Water

Details:

Mass: 18.015 Da / Num. of mol.: 121 / Source method: isolated from a natural source / Formula: H₂O

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.35 ų/Da / Density % sol: 47.7 %
• Crystal grow: Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 8 ; Details: 100 mM TRIS, pH 8, with 17.5% PEG 4600 (w/v) and 0.1 M potassium acetate

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: ALS / Beamline: 5.0.3 / Wavelength: 0.98 Å
• Detector: Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jan 15, 2014
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.98 Å / Relative weight: 1
• Reflection: Resolution: 2.7→50 Å / Num. obs: 52302 / % possible obs: 100 % / Redundancy: 3.8 % / Net I/σ(I): 13.7

Processing

Software

Name	Version	Classification
REFMAC		refinement
HKL-2000		data collection
PDB_EXTRACT	3.2	data extraction
HKL-2000		data reduction
HKL-2000		data scaling
PHASER		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.7→48.06 Å / Cor.coef. F_o:F_c: 0.937 / Cor.coef. F_o:F_c free: 0.919 / SU B: 14.015 / SU ML: 0.281 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.366
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2535	2666	5.1 %	RANDOM
Rwork	0.2213	-	-	-
obs	0.2229	49580	99.81 %	-

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

Displacement parameters

B_iso max: 154.75 Ų / B_iso mean: 56.803 Ų / B_iso min: 12.4 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-1.17 Å2	-0 Å2	-2.49 Å2
2-	-	2.75 Å2	-0 Å2
3-	-	-	-1.24 Å2

Refinement step

Cycle: final / Resolution: 2.7→48.06 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13452	0	72	121	13645
Biso mean	-	-	81.36	33.37	-
Num. residues	-	-	-	-	1772

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.013	0.019	13662
X-RAY DIFFRACTION	r_bond_other_d	0.011	0.02	13857
X-RAY DIFFRACTION	r_angle_refined_deg	1.69	1.981	18307
X-RAY DIFFRACTION	r_angle_other_deg	1.921	3	31933
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.194	5	1746
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.033	23.787	544
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.267	15	2631
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	28.461	15	124
X-RAY DIFFRACTION	r_chiral_restr	0.068	0.2	2205
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	14940
X-RAY DIFFRACTION	r_gen_planes_other	0.013	0.02	2720
X-RAY DIFFRACTION	r_mcbond_it	4.376	5.423	7062
X-RAY DIFFRACTION	r_mcbond_other	4.373	5.422	7061
X-RAY DIFFRACTION	r_mcangle_it	6.796	8.112	8776

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	3124	0.07
1	2	B	3124	0.07
2	1	A	3151	0.08
2	2	C	3151	0.08
3	1	A	3216	0.1
3	2	D	3216	0.1
4	1	A	3196	0.1
4	2	E	3196	0.1
5	1	A	3227	0.09
5	2	F	3227	0.09
6	1	A	3220	0.1
6	2	G	3220	0.1
7	1	A	3250	0.09
7	2	H	3250	0.09
8	1	A	3225	0.09
8	2	I	3225	0.09
9	1	A	3174	0.11
9	2	J	3174	0.11
10	1	A	3233	0.09
10	2	K	3233	0.09
11	1	A	3092	0.09
11	2	L	3092	0.09
12	1	A	3237	0.09
12	2	M	3237	0.09
13	1	A	3146	0.09
13	2	N	3146	0.09
14	1	A	3148	0.09
14	2	O	3148	0.09
15	1	A	3086	0.1
15	2	P	3086	0.1
16	1	A	3133	0.1
16	2	Q	3133	0.1
17	1	A	3120	0.08
17	2	R	3120	0.08
18	1	A	3163	0.12
18	2	S	3163	0.12
19	1	A	3062	0.1
19	2	T	3062	0.1
20	1	A	3049	0.1
20	2	U	3049	0.1
21	1	A	3027	0.1
21	2	V	3027	0.1
22	1	A	3111	0.09
22	2	W	3111	0.09
23	1	A	3136	0.1
23	2	X	3136	0.1
24	1	A	3163	0.09
24	2	Y	3163	0.09
25	1	A	3142	0.09
25	2	Z	3142	0.09
26	1	A	3042	0.1
26	2	a	3042	0.1
27	1	A	3136	0.1
27	2	b	3136	0.1
28	1	A	3084	0.12
28	2	c	3084	0.12
29	1	A	3142	0.09
29	2	d	3142	0.09
30	1	B	3188	0.07
30	2	C	3188	0.07
31	1	B	3201	0.07
31	2	D	3201	0.07
32	1	B	3163	0.08
32	2	E	3163	0.08
33	1	B	3201	0.05
33	2	F	3201	0.05
34	1	B	3160	0.07
34	2	G	3160	0.07
35	1	B	3207	0.07
35	2	H	3207	0.07
36	1	B	3195	0.07
36	2	I	3195	0.07
37	1	B	3175	0.08
37	2	J	3175	0.08
38	1	B	3190	0.06
38	2	K	3190	0.06
39	1	B	3201	0.07
39	2	L	3201	0.07
40	1	B	3168	0.07
40	2	M	3168	0.07
41	1	B	3197	0.06
41	2	N	3197	0.06
42	1	B	3193	0.06
42	2	O	3193	0.06
43	1	B	3179	0.08
43	2	P	3179	0.08
44	1	B	3156	0.07
44	2	Q	3156	0.07
45	1	B	3159	0.05
45	2	R	3159	0.05
46	1	B	3104	0.1
46	2	S	3104	0.1
47	1	B	3128	0.06
47	2	T	3128	0.06
48	1	B	3128	0.08
48	2	U	3128	0.08
49	1	B	3094	0.07
49	2	V	3094	0.07
50	1	B	3143	0.08
50	2	W	3143	0.08
51	1	B	3180	0.07
51	2	X	3180	0.07
52	1	B	3156	0.09
52	2	Y	3156	0.09
53	1	B	3156	0.08
53	2	Z	3156	0.08
54	1	B	3121	0.08
54	2	a	3121	0.08
55	1	B	3185	0.08
55	2	b	3185	0.08
56	1	B	3121	0.1
56	2	c	3121	0.1
57	1	B	3207	0.07
57	2	d	3207	0.07
58	1	C	3188	0.08
58	2	D	3188	0.08
59	1	C	3164	0.09
59	2	E	3164	0.09
60	1	C	3213	0.06
60	2	F	3213	0.06
61	1	C	3181	0.07
61	2	G	3181	0.07
62	1	C	3198	0.08
62	2	H	3198	0.08
63	1	C	3184	0.07
63	2	I	3184	0.07
64	1	C	3200	0.07
64	2	J	3200	0.07
65	1	C	3164	0.09
65	2	K	3164	0.09
66	1	C	3150	0.06
66	2	L	3150	0.06
67	1	C	3144	0.09
67	2	M	3144	0.09
68	1	C	3262	0.09
68	2	N	3262	0.09
69	1	C	3276	0.06
69	2	O	3276	0.06
70	1	C	3116	0.08
70	2	P	3116	0.08
71	1	C	3253	0.09
71	2	Q	3253	0.09
72	1	C	3256	0.08
72	2	R	3256	0.08
73	1	C	3099	0.11
73	2	S	3099	0.11
74	1	C	3070	0.09
74	2	T	3070	0.09
75	1	C	3052	0.1
75	2	U	3052	0.1
76	1	C	3067	0.08
76	2	V	3067	0.08
77	1	C	3252	0.06
77	2	W	3252	0.06
78	1	C	3271	0.07
78	2	X	3271	0.07
79	1	C	3267	0.08
79	2	Y	3267	0.08
80	1	C	3210	0.09
80	2	Z	3210	0.09
81	1	C	3128	0.05
81	2	a	3128	0.05
82	1	C	3326	0.06
82	2	b	3326	0.06
83	1	C	3204	0.1
83	2	c	3204	0.1
84	1	C	3271	0.08
84	2	d	3271	0.08
85	1	D	3270	0.08
85	2	E	3270	0.08
86	1	D	3329	0.08
86	2	F	3329	0.08
87	1	D	3321	0.08
87	2	G	3321	0.08
88	1	D	3352	0.06
88	2	H	3352	0.06
89	1	D	3332	0.07
89	2	I	3332	0.07
90	1	D	3276	0.1
90	2	J	3276	0.1
91	1	D	3307	0.07
91	2	K	3307	0.07
92	1	D	3157	0.09
92	2	L	3157	0.09
93	1	D	3280	0.08
93	2	M	3280	0.08
94	1	D	3218	0.04
94	2	N	3218	0.04
95	1	D	3201	0.07
95	2	O	3201	0.07
96	1	D	3101	0.09
96	2	P	3101	0.09
97	1	D	3203	0.07
97	2	Q	3203	0.07
98	1	D	3196	0.08
98	2	R	3196	0.08
99	1	D	3223	0.1
99	2	S	3223	0.1
100	1	D	3099	0.06
100	2	T	3099	0.06
101	1	D	3084	0.07
101	2	U	3084	0.07
102	1	D	3100	0.05
102	2	V	3100	0.05
103	1	D	3158	0.06
103	2	W	3158	0.06
104	1	D	3228	0.05
104	2	X	3228	0.05
105	1	D	3157	0.08
105	2	Y	3157	0.08
106	1	D	3208	0.06
106	2	Z	3208	0.06
107	1	D	3091	0.07
107	2	a	3091	0.07
108	1	D	3204	0.05
108	2	b	3204	0.05
109	1	D	3114	0.09
109	2	c	3114	0.09
110	1	D	3224	0.05
110	2	d	3224	0.05
111	1	E	3277	0.1
111	2	F	3277	0.1
112	1	E	3249	0.1
112	2	G	3249	0.1
113	1	E	3297	0.08
113	2	H	3297	0.08
114	1	E	3274	0.08
114	2	I	3274	0.08
115	1	E	3223	0.09
115	2	J	3223	0.09
116	1	E	3271	0.08
116	2	K	3271	0.08
117	1	E	3109	0.09
117	2	L	3109	0.09
118	1	E	3259	0.09
118	2	M	3259	0.09
119	1	E	3173	0.07
119	2	N	3173	0.07
120	1	E	3166	0.09
120	2	O	3166	0.09
121	1	E	3059	0.11
121	2	P	3059	0.11
122	1	E	3181	0.06
122	2	Q	3181	0.06
123	1	E	3128	0.09
123	2	R	3128	0.09
124	1	E	3179	0.11
124	2	S	3179	0.11
125	1	E	3065	0.08
125	2	T	3065	0.08
126	1	E	3061	0.08
126	2	U	3061	0.08
127	1	E	3035	0.08
127	2	V	3035	0.08
128	1	E	3143	0.07
128	2	W	3143	0.07
129	1	E	3174	0.07
129	2	X	3174	0.07
130	1	E	3154	0.08
130	2	Y	3154	0.08
131	1	E	3149	0.08
131	2	Z	3149	0.08
132	1	E	3073	0.07
132	2	a	3073	0.07
133	1	E	3161	0.07
133	2	b	3161	0.07
134	1	E	3104	0.1
134	2	c	3104	0.1
135	1	E	3171	0.07
135	2	d	3171	0.07
136	1	F	3280	0.08
136	2	G	3280	0.08
137	1	F	3324	0.08
137	2	H	3324	0.08
138	1	F	3311	0.09
138	2	I	3311	0.09
139	1	F	3274	0.1
139	2	J	3274	0.1
140	1	F	3299	0.08
140	2	K	3299	0.08
141	1	F	3161	0.06
141	2	L	3161	0.06
142	1	F	3271	0.1
142	2	M	3271	0.1
143	1	F	3187	0.07
143	2	N	3187	0.07
144	1	F	3209	0.05
144	2	O	3209	0.05
145	1	F	3094	0.08
145	2	P	3094	0.08
146	1	F	3202	0.07
146	2	Q	3202	0.07
147	1	F	3172	0.06
147	2	R	3172	0.06
148	1	F	3232	0.1
148	2	S	3232	0.1
149	1	F	3114	0.07
149	2	T	3114	0.07
150	1	F	3070	0.09
150	2	U	3070	0.09
151	1	F	3074	0.08
151	2	V	3074	0.08
152	1	F	3163	0.06
152	2	W	3163	0.06
153	1	F	3197	0.06
153	2	X	3197	0.06
154	1	F	3158	0.09
154	2	Y	3158	0.09
155	1	F	3180	0.09
155	2	Z	3180	0.09
156	1	F	3094	0.07
156	2	a	3094	0.07
157	1	F	3207	0.07
157	2	b	3207	0.07
158	1	F	3126	0.09
158	2	c	3126	0.09
159	1	F	3202	0.06
159	2	d	3202	0.06
160	1	G	3295	0.09
160	2	H	3295	0.09
161	1	G	3289	0.1
161	2	I	3289	0.1
162	1	G	3266	0.11
162	2	J	3266	0.11
163	1	G	3287	0.09
163	2	K	3287	0.09
164	1	G	3114	0.09
164	2	L	3114	0.09
165	1	G	3284	0.1
165	2	M	3284	0.1
166	1	G	3171	0.08
166	2	N	3171	0.08
167	1	G	3154	0.08
167	2	O	3154	0.08
168	1	G	3119	0.09
168	2	P	3119	0.09
169	1	G	3178	0.09
169	2	Q	3178	0.09
170	1	G	3178	0.07
170	2	R	3178	0.07
171	1	G	3229	0.1
171	2	S	3229	0.1
172	1	G	3075	0.09
172	2	T	3075	0.09
173	1	G	3075	0.09
173	2	U	3075	0.09
174	1	G	3120	0.08
174	2	V	3120	0.08
175	1	G	3131	0.09
175	2	W	3131	0.09
176	1	G	3194	0.08
176	2	X	3194	0.08
177	1	G	3166	0.09
177	2	Y	3166	0.09
178	1	G	3188	0.1
178	2	Z	3188	0.1
179	1	G	3092	0.09
179	2	a	3092	0.09
180	1	G	3186	0.08
180	2	b	3186	0.08
181	1	G	3113	0.11
181	2	c	3113	0.11
182	1	G	3163	0.09
182	2	d	3163	0.09
183	1	H	3300	0.08
183	2	I	3300	0.08
184	1	H	3274	0.09
184	2	J	3274	0.09
185	1	H	3316	0.07
185	2	K	3316	0.07
186	1	H	3147	0.08
186	2	L	3147	0.08
187	1	H	3321	0.08
187	2	M	3321	0.08
188	1	H	3211	0.05
188	2	N	3211	0.05
189	1	H	3217	0.07
189	2	O	3217	0.07
190	1	H	3105	0.09
190	2	P	3105	0.09
191	1	H	3196	0.05
191	2	Q	3196	0.05
192	1	H	3182	0.07
192	2	R	3182	0.07
193	1	H	3229	0.09
193	2	S	3229	0.09
194	1	H	3114	0.05
194	2	T	3114	0.05
195	1	H	3091	0.07
195	2	U	3091	0.07
196	1	H	3075	0.06
196	2	V	3075	0.06
197	1	H	3160	0.06
197	2	W	3160	0.06
198	1	H	3201	0.05
198	2	X	3201	0.05
199	1	H	3173	0.08
199	2	Y	3173	0.08
200	1	H	3183	0.07
200	2	Z	3183	0.07
201	1	H	3092	0.06
201	2	a	3092	0.06
202	1	H	3207	0.05
202	2	b	3207	0.05
203	1	H	3122	0.08
203	2	c	3122	0.08
204	1	H	3224	0.04
204	2	d	3224	0.04
205	1	I	3271	0.09
205	2	J	3271	0.09
206	1	I	3313	0.07
206	2	K	3313	0.07
207	1	I	3134	0.08
207	2	L	3134	0.08
208	1	I	3283	0.07
208	2	M	3283	0.07
209	1	I	3209	0.05
209	2	N	3209	0.05
210	1	I	3170	0.08
210	2	O	3170	0.08
211	1	I	3089	0.09
211	2	P	3089	0.09
212	1	I	3183	0.07
212	2	Q	3183	0.07
213	1	I	3164	0.08
213	2	R	3164	0.08
214	1	I	3207	0.1
214	2	S	3207	0.1
215	1	I	3080	0.06
215	2	T	3080	0.06
216	1	I	3081	0.07
216	2	U	3081	0.07
217	1	I	3074	0.06
217	2	V	3074	0.06
218	1	I	3185	0.05
218	2	W	3185	0.05
219	1	I	3200	0.06
219	2	X	3200	0.06
220	1	I	3173	0.07
220	2	Y	3173	0.07
221	1	I	3190	0.06
221	2	Z	3190	0.06
222	1	I	3117	0.05
222	2	a	3117	0.05
223	1	I	3190	0.06
223	2	b	3190	0.06
224	1	I	3121	0.09
224	2	c	3121	0.09
225	1	I	3193	0.06
225	2	d	3193	0.06
226	1	J	3240	0.1
226	2	K	3240	0.1
227	1	J	3138	0.08
227	2	L	3138	0.08
228	1	J	3231	0.1
228	2	M	3231	0.1
229	1	J	3166	0.08
229	2	N	3166	0.08
230	1	J	3147	0.09
230	2	O	3147	0.09
231	1	J	3107	0.1
231	2	P	3107	0.1
232	1	J	3138	0.08
232	2	Q	3138	0.08
233	1	J	3163	0.09
233	2	R	3163	0.09
234	1	J	3198	0.11
234	2	S	3198	0.11
235	1	J	3056	0.08
235	2	T	3056	0.08
236	1	J	3047	0.09
236	2	U	3047	0.09
237	1	J	3070	0.07
237	2	V	3070	0.07
238	1	J	3143	0.06
238	2	W	3143	0.06
239	1	J	3171	0.07
239	2	X	3171	0.07
240	1	J	3146	0.08
240	2	Y	3146	0.08
241	1	J	3136	0.09
241	2	Z	3136	0.09
242	1	J	3123	0.04
242	2	a	3123	0.04
243	1	J	3210	0.05
243	2	b	3210	0.05
244	1	J	3096	0.1
244	2	c	3096	0.1
245	1	J	3172	0.07
245	2	d	3172	0.07
246	1	K	3115	0.09
246	2	L	3115	0.09
247	1	K	3295	0.07
247	2	M	3295	0.07
248	1	K	3189	0.05
248	2	N	3189	0.05
249	1	K	3176	0.08
249	2	O	3176	0.08
250	1	K	3076	0.09
250	2	P	3076	0.09
251	1	K	3177	0.06
251	2	Q	3177	0.06
252	1	K	3145	0.08
252	2	R	3145	0.08
253	1	K	3269	0.1
253	2	S	3269	0.1
254	1	K	3084	0.05
254	2	T	3084	0.05
255	1	K	3076	0.07
255	2	U	3076	0.07
256	1	K	3057	0.06
256	2	V	3057	0.06
257	1	K	3142	0.07
257	2	W	3142	0.07
258	1	K	3179	0.06
258	2	X	3179	0.06
259	1	K	3162	0.08
259	2	Y	3162	0.08
260	1	K	3158	0.07
260	2	Z	3158	0.07
261	1	K	3079	0.07
261	2	a	3079	0.07
262	1	K	3171	0.06
262	2	b	3171	0.06
263	1	K	3106	0.09
263	2	c	3106	0.09
264	1	K	3177	0.06
264	2	d	3177	0.06
265	1	L	3102	0.09
265	2	M	3102	0.09
266	1	L	3136	0.09
266	2	N	3136	0.09
267	1	L	3136	0.07
267	2	O	3136	0.07
268	1	L	3108	0.09
268	2	P	3108	0.09
269	1	L	3150	0.09
269	2	Q	3150	0.09
270	1	L	3167	0.07
270	2	R	3167	0.07
271	1	L	3058	0.1
271	2	S	3058	0.1
272	1	L	3064	0.09
272	2	T	3064	0.09
273	1	L	3050	0.1
273	2	U	3050	0.1
274	1	L	3048	0.1
274	2	V	3048	0.1
275	1	L	3103	0.07
275	2	W	3103	0.07
276	1	L	3151	0.08
276	2	X	3151	0.08
277	1	L	3087	0.1
277	2	Y	3087	0.1
278	1	L	3115	0.09
278	2	Z	3115	0.09
279	1	L	3082	0.07
279	2	a	3082	0.07
280	1	L	3150	0.08
280	2	b	3150	0.08
281	1	L	3062	0.1
281	2	c	3062	0.1
282	1	L	3146	0.08
282	2	d	3146	0.08
283	1	M	3181	0.06
283	2	N	3181	0.06
284	1	M	3153	0.09
284	2	O	3153	0.09
285	1	M	3078	0.1
285	2	P	3078	0.1
286	1	M	3159	0.07
286	2	Q	3159	0.07
287	1	M	3137	0.08
287	2	R	3137	0.08
288	1	M	3207	0.1
288	2	S	3207	0.1
289	1	M	3085	0.07
289	2	T	3085	0.07
290	1	M	3088	0.07
290	2	U	3088	0.07
291	1	M	3065	0.07
291	2	V	3065	0.07
292	1	M	3146	0.08
292	2	W	3146	0.08
293	1	M	3170	0.07
293	2	X	3170	0.07
294	1	M	3166	0.09
294	2	Y	3166	0.09
295	1	M	3182	0.07
295	2	Z	3182	0.07
296	1	M	3059	0.08
296	2	a	3059	0.08
297	1	M	3163	0.07
297	2	b	3163	0.07
298	1	M	3138	0.1
298	2	c	3138	0.1
299	1	M	3171	0.07
299	2	d	3171	0.07
300	1	N	3278	0.07
300	2	O	3278	0.07
301	1	N	3119	0.09
301	2	P	3119	0.09
302	1	N	3280	0.06
302	2	Q	3280	0.06
303	1	N	3251	0.07
303	2	R	3251	0.07
304	1	N	3093	0.09
304	2	S	3093	0.09
305	1	N	3106	0.04
305	2	T	3106	0.04
306	1	N	3112	0.06
306	2	U	3112	0.06
307	1	N	3102	0.04
307	2	V	3102	0.04
308	1	N	3248	0.07
308	2	W	3248	0.07
309	1	N	3297	0.05
309	2	X	3297	0.05
310	1	N	3248	0.08
310	2	Y	3248	0.08
311	1	N	3270	0.06
311	2	Z	3270	0.06
312	1	N	3093	0.07
312	2	a	3093	0.07
313	1	N	3276	0.06
313	2	b	3276	0.06
314	1	N	3213	0.09
314	2	c	3213	0.09
315	1	N	3308	0.05
315	2	d	3308	0.05
316	1	O	3096	0.09
316	2	P	3096	0.09
317	1	O	3258	0.08
317	2	Q	3258	0.08
318	1	O	3236	0.08
318	2	R	3236	0.08
319	1	O	3093	0.1
319	2	S	3093	0.1
320	1	O	3090	0.08
320	2	T	3090	0.08
321	1	O	3069	0.09
321	2	U	3069	0.09
322	1	O	3053	0.08
322	2	V	3053	0.08
323	1	O	3225	0.08
323	2	W	3225	0.08
324	1	O	3267	0.07
324	2	X	3267	0.07
325	1	O	3237	0.09
325	2	Y	3237	0.09
326	1	O	3218	0.1
326	2	Z	3218	0.1
327	1	O	3070	0.08
327	2	a	3070	0.08
328	1	O	3272	0.07
328	2	b	3272	0.07
329	1	O	3190	0.1
329	2	c	3190	0.1
330	1	O	3308	0.06
330	2	d	3308	0.06
331	1	P	3075	0.1
331	2	Q	3075	0.1
332	1	P	3124	0.07
332	2	R	3124	0.07
333	1	P	3027	0.11
333	2	S	3027	0.11
334	1	P	3081	0.08
334	2	T	3081	0.08
335	1	P	3077	0.09
335	2	U	3077	0.09
336	1	P	3091	0.07
336	2	V	3091	0.07
337	1	P	3047	0.1
337	2	W	3047	0.1
338	1	P	3080	0.1
338	2	X	3080	0.1
339	1	P	3110	0.09
339	2	Y	3110	0.09
340	1	P	3105	0.1
340	2	Z	3105	0.1
341	1	P	3066	0.09
341	2	a	3066	0.09
342	1	P	3116	0.09
342	2	b	3116	0.09
343	1	P	3039	0.12
343	2	c	3039	0.12
344	1	P	3111	0.1
344	2	d	3111	0.1
345	1	Q	3262	0.09
345	2	R	3262	0.09
346	1	Q	3129	0.09
346	2	S	3129	0.09
347	1	Q	3144	0.05
347	2	T	3144	0.05
348	1	Q	3104	0.07
348	2	U	3104	0.07
349	1	Q	3133	0.07
349	2	V	3133	0.07
350	1	Q	3272	0.06
350	2	W	3272	0.06
351	1	Q	3329	0.06
351	2	X	3329	0.06
352	1	Q	3279	0.08
352	2	Y	3279	0.08
353	1	Q	3298	0.08
353	2	Z	3298	0.08
354	1	Q	3117	0.06
354	2	a	3117	0.06
355	1	Q	3305	0.06
355	2	b	3305	0.06
356	1	Q	3232	0.09
356	2	c	3232	0.09
357	1	Q	3309	0.05
357	2	d	3309	0.05
358	1	R	3056	0.11
358	2	S	3056	0.11
359	1	R	3074	0.07
359	2	T	3074	0.07
360	1	R	3059	0.08
360	2	U	3059	0.08
361	1	R	3097	0.07
361	2	V	3097	0.07
362	1	R	3178	0.1
362	2	W	3178	0.1
363	1	R	3232	0.09
363	2	X	3232	0.09
364	1	R	3214	0.09
364	2	Y	3214	0.09
365	1	R	3243	0.1
365	2	Z	3243	0.1
366	1	R	3081	0.08
366	2	a	3081	0.08
367	1	R	3262	0.08
367	2	b	3262	0.08
368	1	R	3138	0.11
368	2	c	3138	0.11
369	1	R	3246	0.08
369	2	d	3246	0.08
370	1	S	3025	0.09
370	2	T	3025	0.09
371	1	S	3017	0.09
371	2	U	3017	0.09
372	1	S	2990	0.09
372	2	V	2990	0.09
373	1	S	3072	0.09
373	2	W	3072	0.09
374	1	S	3103	0.09
374	2	X	3103	0.09
375	1	S	3083	0.1
375	2	Y	3083	0.1
376	1	S	3078	0.1
376	2	Z	3078	0.1
377	1	S	3020	0.09
377	2	a	3020	0.09
378	1	S	3104	0.09
378	2	b	3104	0.09
379	1	S	3111	0.1
379	2	c	3111	0.1
380	1	S	3095	0.09
380	2	d	3095	0.09
381	1	T	3153	0.06
381	2	U	3153	0.06
382	1	T	3165	0.04
382	2	V	3165	0.04
383	1	T	3038	0.07
383	2	W	3038	0.07
384	1	T	3078	0.06
384	2	X	3078	0.06
385	1	T	3069	0.07
385	2	Y	3069	0.07
386	1	T	3126	0.06
386	2	Z	3126	0.06
387	1	T	3111	0.07
387	2	a	3111	0.07
388	1	T	3077	0.07
388	2	b	3077	0.07
389	1	T	3027	0.09
389	2	c	3027	0.09
390	1	T	3096	0.06
390	2	d	3096	0.06
391	1	U	3135	0.07
391	2	V	3135	0.07
392	1	U	3042	0.08
392	2	W	3042	0.08
393	1	U	3073	0.08
393	2	X	3073	0.08
394	1	U	3050	0.09
394	2	Y	3050	0.09
395	1	U	3115	0.06
395	2	Z	3115	0.06
396	1	U	3110	0.09
396	2	a	3110	0.09
397	1	U	3059	0.08
397	2	b	3059	0.08
398	1	U	3052	0.09
398	2	c	3052	0.09
399	1	U	3099	0.07
399	2	d	3099	0.07
400	1	V	3024	0.08
400	2	W	3024	0.08
401	1	V	3090	0.06
401	2	X	3090	0.06
402	1	V	3068	0.07
402	2	Y	3068	0.07
403	1	V	3143	0.06
403	2	Z	3143	0.06
404	1	V	3130	0.07
404	2	a	3130	0.07
405	1	V	3085	0.05
405	2	b	3085	0.05
406	1	V	3009	0.1
406	2	c	3009	0.1
407	1	V	3075	0.06
407	2	d	3075	0.06
408	1	W	3260	0.06
408	2	X	3260	0.06
409	1	W	3224	0.07
409	2	Y	3224	0.07
410	1	W	3199	0.08
410	2	Z	3199	0.08
411	1	W	3095	0.03
411	2	a	3095	0.03
412	1	W	3249	0.05
412	2	b	3249	0.05
413	1	W	3211	0.08
413	2	c	3211	0.08
414	1	W	3240	0.05
414	2	d	3240	0.05
415	1	X	3238	0.08
415	2	Y	3238	0.08
416	1	X	3257	0.08
416	2	Z	3257	0.08
417	1	X	3105	0.06
417	2	a	3105	0.06
418	1	X	3288	0.04
418	2	b	3288	0.04
419	1	X	3219	0.08
419	2	c	3219	0.08
420	1	X	3289	0.05
420	2	d	3289	0.05
421	1	Y	3207	0.08
421	2	Z	3207	0.08
422	1	Y	3085	0.07
422	2	a	3085	0.07
423	1	Y	3265	0.07
423	2	b	3265	0.07
424	1	Y	3179	0.1
424	2	c	3179	0.1
425	1	Y	3241	0.08
425	2	d	3241	0.08
426	1	Z	3073	0.07
426	2	a	3073	0.07
427	1	Z	3218	0.08
427	2	b	3218	0.08
428	1	Z	3188	0.1
428	2	c	3188	0.1
429	1	Z	3241	0.08
429	2	d	3241	0.08
430	1	a	3126	0.04
430	2	b	3126	0.04
431	1	a	3034	0.09
431	2	c	3034	0.09
432	1	a	3084	0.06
432	2	d	3084	0.06
433	1	b	3205	0.08
433	2	c	3205	0.08
434	1	b	3290	0.05
434	2	d	3290	0.05
435	1	c	3217	0.08
435	2	d	3217	0.08

LS refinement shell

Resolution: 2.701→2.771 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.337	206	-
Rwork	0.317	3570	-
all	-	3776	-
obs	-	-	98.28 %