PDB-5f59: The crystal structure of MLL3 SET domain

Basic information

• Entry: Database: PDB / ID: 5f59
• Title: The crystal structure of MLL3 SET domain
• Components: Histone-lysine N-methyltransferase 2C
• Keywords: TRANSFERASE / Histone methylation / histone methyltransferase / SET domain

Function / homology

Function:

[histone H3]-lysine4 N-methyltransferase / histone H3K4 monomethyltransferase activity / histone H3K4 trimethyltransferase activity / MLL3/4 complex / histone H3K4 methyltransferase activity / histone methyltransferase complex / acyltransferase activity / histone methyltransferase activity / Formation of WDR5-containing histone-modifying complexes / response to electrical stimulus / RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function / PKMTs methylate histone lysines / Activation of anterior HOX genes in hindbrain development during early embryogenesis / methylation / histone binding / transcription coactivator activity / positive regulation of transcription by RNA polymerase II / DNA binding / RNA binding / nucleoplasm / metal ion binding / nucleus / cytosol

Domain/homology:

Histone-lysine N-methyltransferase 2C / KMT2C, ePHD1 / KMT2C, ePHD2 / : / : / : / DHHC domain profile. / HMG-I/HMG-Y, DNA-binding, conserved site / HMG-I and HMG-Y DNA-binding domain (A+T-hook). / FY-rich, N-terminal / F/Y-rich N-terminus / PHD-like zinc-binding domain / FYR domain FYRN motif profile. / "FY-rich" domain, N-terminal region / FY-rich, C-terminal / F/Y rich C-terminus / FYR domain FYRC motif profile. / "FY-rich" domain, C-terminal region / Beta-clip-like / SET domain / Cysteine-rich motif following a subset of SET domains / Post-SET domain / Post-SET domain profile. / high mobility group / High mobility group box domain / High mobility group box domain superfamily / PHD-zinc-finger like domain / SET (Su(var)3-9, Enhancer-of-zeste, Trithorax) domain / SET domain superfamily / SET domain / SET domain profile. / SET domain / Extended PHD (ePHD) domain / Extended PHD (ePHD) domain profile. / PHD-finger / Ring finger / Zinc finger PHD-type signature. / Beta Complex / Zinc finger PHD-type profile. / Zinc finger, PHD-finger / Zinc finger, PHD-type / PHD zinc finger / Zinc finger RING-type profile. / Zinc finger, RING-type / Zinc finger, FYVE/PHD-type / Zinc finger, RING/FYVE/PHD-type / Mainly Beta

Component:

S-ADENOSYL-L-HOMOCYSTEINE / Histone-lysine N-methyltransferase 2C

• Biological species: Homo sapiens (human)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 2.801 Å
• Authors: Li, Y. / Lei, M. / Chen, Y.

Funding support

China, 1items

Organization	Grant number	Country
Chinese Academy of Sciences	XDB08010201	China

• Citation: Journal: Nature / Year: 2016; Title: Structural basis for activity regulation of MLL family methyltransferases.; Authors: Li, Y. / Han, J. / Zhang, Y. / Cao, F. / Liu, Z. / Li, S. / Wu, J. / Hu, C. / Wang, Y. / Shuai, J. / Chen, J. / Cao, L. / Li, D. / Shi, P. / Tian, C. / Zhang, J. / Dou, Y. / Li, G. / Chen, Y. / Lei, M.

History

Deposition	Dec 4, 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	Mar 20, 2024	Group: Data collection / Database references / Derived calculations Category: chem_comp_atom / chem_comp_bond / citation / database_2 / pdbx_struct_oper_list Item: _citation.journal_id_CSD / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_oper_list.symmetry_operation

Assembly

Deposited unit

A: Histone-lysine N-methyltransferase 2C

hetero molecules

Summary:

• 18.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,453	3
Polymers	18,004	1
Non-polymers	450	2
Water	937	52

1

Summary:

• Idetical with deposited unit
• defined by author

Symmetry operations:

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

Unit cell

Length a, b, c (Å)	129.056, 129.056, 129.056
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	213
Space group name H-M	P4132

Components

#1: Protein

A Histone-lysine N-methyltransferase 2C / Lysine N-methyltransferase 2C / Homologous to ALR protein / Myeloid/lymphoid or mixed-lineage leukemia protein 3

Details:

Mass: 18003.604 Da / Num. of mol.: 1 / Fragment: MLL3 SET domain (UNP RESIDUES 4757-4910)
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: KMT2C, HALR, KIAA1506, MLL3 / Plasmid: pET28b-sumo / Production host: Escherichia coli (E. coli) / Strain (production host): Rosetta
References: UniProt: Q8NEZ4, histone-lysine N-methyltransferase

#2: Chemical

A-5001 ChemComp-ZN / ZINC ION

Details:

Mass: 65.409 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Zn

#3: Chemical

A-5002 ChemComp-SAH / S-ADENOSYL-L-HOMOCYSTEINE / S-Adenosyl-L-homocysteine

Details:

Type: L-peptide linking / Mass: 384.411 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₁₄H₂₀N₆O₅S

#4: Water

ChemComp-HOH / water / Water

Details:

Mass: 18.015 Da / Num. of mol.: 52 / 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: 4.97 ų/Da / Density % sol: 75.27 %
• Crystal grow: Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 8.5 / Details: 100 mM Tris-HCl, pH8.5, 3M NaCl

Data collection

Diffraction

ID	Mean temperature (K)	Crystal-ID
1	100	1
2	100	1

Diffraction source

Source	Site	Beamline	ID	Wavelength (Å)
SYNCHROTRON	SSRF	BL17U	1	1.2818
SYNCHROTRON	SSRF	BL17U	2	0.9793

Detector

Type	ID	Detector	Date
ADSC QUANTUM 315r	1	CCD	May 31, 2014
ADSC QUANTUM 315r	2	CCD	May 29, 2014

• Radiation: Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

ID	Wavelength (Å)	Relative weight
1	1.2818	1
2	0.9793	1

• Reflection: Redundancy: 13.3 % / Number: 72976 / R_merge(I) obs: 0.204 / Χ²: 2.2 / D res high: 3.4 Å / D res low: 50 Å / Num. obs: 5503 / % possible obs: 99.9

Diffraction reflection shell

Highest resolution (Å)	Lowest resolution (Å)	ID	Rmerge(I) obs	Chi squared	Redundancy
9.21	50	1	0.081	3.896	10.5
7.32	9.21	1	0.093	2.503	12.5
6.4	7.32	1	0.139	2.09	12.3
5.81	6.4	1	0.163	2.183	12.8
5.4	5.81	1	0.157	2.558	13.1
5.08	5.4	1	0.164	2.274	13.1
4.82	5.08	1	0.171	2.427	13.4
4.61	4.82	1	0.15	2.399	13.3
4.44	4.61	1	0.158	2.305	13.4
4.28	4.44	1	0.17	2.359	13.7
4.15	4.28	1	0.171	2.226	13.6
4.03	4.15	1	0.219	2.099	13.7
3.92	4.03	1	0.237	2.055	13.8
3.83	3.92	1	0.274	2.197	13.7
3.74	3.83	1	0.292	1.925	13.8
3.66	3.74	1	0.319	1.883	14
3.59	3.66	1	0.341	1.763	13.7
3.52	3.59	1	0.416	1.64	14.2
3.46	3.52	1	0.496	1.662	13.8
3.4	3.46	1	0.563	1.671	13.9

• Reflection: Resolution: 2.8→50 Å / Num. obs: 9555 / % possible obs: 99.9 % / Redundancy: 10.1 % / B_iso Wilson estimate: 39.44 Ų / R_merge(I) obs: 0.135 / R_pim(I) all: 0.044 / R_rim(I) all: 0.142 / Χ²: 2.18 / Net I/av σ(I): 31.559 / Net I/σ(I): 9.1 / Num. measured all: 96884

Reflection shell

Diffraction-ID: 1 / Rejects: 0

Resolution (Å)	Redundancy (%)	Rmerge(I) obs	Mean I/σ(I) obs	Num. unique all	CC1/2	Rpim(I) all	Rrim(I) all	Χ2	% possible all
2.8-2.9	10.6	0.53	7	904	0.936	0.169	0.557	1.414	100
2.9-3.02	10.6	0.392		933	0.971	0.125	0.412	1.469	100
3.02-3.15	10.6	0.274		941	0.979	0.088	0.288	1.53	100
3.15-3.32	10.6	0.212		927	0.986	0.068	0.223	1.635	100
3.32-3.53	10.4	0.168		934	0.992	0.054	0.176	1.888	100
3.53-3.8	10.4	0.125		960	0.995	0.041	0.132	2.155	100
3.8-4.18	10.2	0.105		937	0.996	0.035	0.111	2.682	100
4.18-4.79	9.7	0.096		961	0.995	0.033	0.102	3.395	100
4.79-6.03	9.5	0.099		989	0.996	0.034	0.105	3.08	100
6.03-50	9	0.068		1069	0.997	0.024	0.072	2.712	99.2

Phasing

• Phasing: Method: SAD

Phasing MAD set site

ID	Cartn x (Å)	Cartn y (Å)	Cartn z (Å)	Atom type symbol	B iso	Occupancy
1	70.282	85.26	60.782	N	46.65	1
2	70.59	86.465	61.613	CA	47.81	1
3	70.28	87.761	60.868	CB	45.7	1
4	71.345	88.081	59.984	OG	46.74	1
5	69.853	86.465	62.918	C	47.62	1
6	70.455	86.692	63.962	O	49.87	1
7	68.551	86.225	62.859	N	47.28	1
8	67.776	86.077	64.069	CA	50.51	1
9	66.393	85.545	63.736	CB	56.62	1
10	65.665	85.407	64.948	OG	72.04	1
11	68.471	85.126	65.045	C	48.56	1
12	68.445	85.314	66.262	O	42.94	1
13	69.088	84.098	64.474	N	52.71	1
14	69.81	83.088	65.219	CA	53.33	1
15	70.078	81.845	64.34	CB	55.47	1
16	71.062	82.006	63.161	CG	60.14	1
17	70.497	82.667	61.886	CD	54.61	1
18	69.653	83.543	61.942	OE1	52.54	1
19	71.009	82.257	60.734	NE2	52.66	1
20	71.08	83.697	65.806	C	53.31	1
21	71.319	83.516	67.005	O	51.43	1
22	71.845	84.447	64.981	N	53.12	1
23	73.086	85.14	65.425	CA	53.71	1
24	73.821	85.92	64.318	CB	61.23	1
25	73.988	85.277	62.973	CG	73.83	1
26	74.028	83.886	62.835	CD1	85.23	1
27	74.182	83.297	61.589	CE1	96.75	1
28	74.323	84.114	60.463	CZ	99.43	1
29	74.481	83.52	59.23	OH	108.04	1
30	74.31	85.504	60.578	CE2	85.29	1
31	74.155	86.072	61.829	CD2	75.5	1
32	72.786	86.164	66.499	C	46.67	1
33	73.548	86.339	67.448	O	43.91	1
34	71.684	86.868	66.309	N	41.63	1
35	71.285	87.882	67.237	CA	39.74	1
36	70.076	88.651	66.681	CB	38.68	1
37	69.41	89.618	67.646	CG	37.64	1
38	70.334	90.759	68.026	CD	37.88	1
39	69.599	91.872	68.605	NE	38.87	1
40	68.701	91.747	69.573	CZ	38.59	1
41	68.423	90.547	70.056	NH1	37.38	1
42	68.08	92.822	70.047	NH2	39.98	1
43	71.025	87.244	68.603	C	40.98	1
44	71.541	87.706	69.621	O	40.9	1
45	70.264	86.155	68.621	N	44.08	1
46	69.913	85.507	69.884	CA	46.57	1
47	69.174	84.184	69.63	CB	48.39	1
48	68.069	83.827	70.623	CG	45.08	1
49	67.033	82.934	69.942	CD	44.78	1
50	66.214	83.701	68.895	CE	46.78	1
51	66.292	83.113	67.519	NZ	45.78	1
52	71.194	85.263	70.659	C	46.87	1
53	71.248	85.601	71.842	O	43.88	1
54	72.209	84.716	69.958	N	46.61	1
55	73.483	84.294	70.54	CA	46.13	1
56	74.341	83.471	69.571	CB	52.3	1
57	75.052	82.319	70.296	CG	72.33	1
58	76.627	81.604	69.707	SD	93.02	1
59	76.711	80.04	70.615	CE	88.11	1
60	74.25	85.498	71.02	C	43.77	1
61	74.485	85.644	72.218	O	46.74	1
62	74.62	86.374	70.094	N	40.82	1
63	75.262	87.645	70.44	CA	37.48	1
64	75.034	88.676	69.348	CB	36.21	1
65	75.645	90.017	69.672	CG	32.4	1
66	75.136	91.07	68.734	CD	30.55	1
67	74.266	91.97	69.54	CE	29.92	1
68	74.993	92.231	70.806	NZ	28.6	1
69	74.7	88.227	71.706	C	36.25	1
70	75.409	88.835	72.49	O	36.69	1
71	73.411	88.044	71.903	N	37.34	1
72	72.788	88.624	73.061	CA	41.22	1
73	71.267	88.949	72.805	CB	44.45	1
74	71.13	90.357	72.507	OG1	42.1	1
75	70.284	88.537	73.98	CG2	45.86	1
76	73.233	88.011	74.421	C	41.83	1
77	72.834	88.515	75.478	O	42.54	1
78	74.087	86.973	74.396	N	43.08	1
79	74.758	86.489	75.632	CA	49.68	1
80	74.778	84.985	75.75	CB	47.84	1
81	73.432	84.471	76.114	CG	52.53	1
82	72.462	84.846	75.033	CD	61.1	1
83	72.633	84.354	73.892	OE1	68.85	1
84	71.561	85.667	75.312	OE2	68.71	1
85	76.177	86.975	75.808	C	55.63	1
86	76.634	87.266	76.928	O	60.52	1
87	76.882	87.073	74.704	N	55.86	1
88	78.241	87.475	74.812	CA	59.25	1
89	79.109	86.637	73.836	CB	79.32	1
90	78.593	85.127	73.519	CG	101.09	1
91	77.624	84.769	72.608	CD1	100.4	1
92	77.46	83.399	72.578	NE1	105.85	1
93	78.329	82.814	73.463	CE2	121.08	1
94	79.074	83.861	74.081	CD2	121.87	1
95	80.042	83.514	75.051	CE3	129.94	1
96	80.241	82.137	75.367	CZ3	122.84	1
97	79.48	81.128	74.729	CH2	125.01	1
98	78.525	81.441	73.781	CZ2	124.35	1
99	78.438	89.05	74.832	C	53.89	1
100	78.482	89.771	73.831	O	52.94	1
101	78.478	89.58	76.036	N	47.67	1
102	79.273	90.761	76.289	CA	43.45	1
103	78.5	91.775	77.148	CB	42.4	1
104	77.969	93.035	76.457	CG	36.65	1
105	76.7	93.582	77.124	CD	29.32	1
106	75.488	92.791	76.636	CE	26.25	1
107	75.796	91.874	75.481	NZ	22.25	1
108	80.514	90.188	77.026	C	42.79	1
109	81.123	90.82	77.896	O	39.82	1
110	80.847	88.946	76.677	N	43.54	1
111	82.147	88.356	76.953	CA	42.78	1
112	82.066	86.848	76.908	CB	43.75	1
113	81.044	86.393	77.757	OG	54.56	1
114	83.052	88.74	75.825	C	42.51	1
115	84.174	88.271	75.749	O	46.65	1
116	82.543	89.559	74.917	N	41.09	1
117	83.294	89.975	73.757	CA	37.91	1
118	82.347	90.187	72.562	CB	43.26	1
119	81.475	88.96	72.242	CG	45.49	1
120	81.832	87.811	72.547	OD1	48.2	1
121	80.33	89.208	71.605	ND2	41.73	1
122	84.07	91.262	74.032	C	35.1	1
123	84.995	91.589	73.299	O	34.18	1
124	83.723	91.983	75.096	N	32.2	1
125	84.158	93.377	75.22	CA	30.44	1
126	83.003	94.328	74.848	CB	28.75	1
127	82.882	94.436	73.347	CG1	28.12	1
128	81.681	93.825	75.402	CG2	29.01	1
129	84.742	93.795	76.569	C	32.29	1
130	84.253	93.335	77.599	O	34.55	1
131	85.799	94.631	76.523	N	35.44	1
132	86.409	95.397	77.645	CA	36.65	1
133	87.927	95.534	77.494	CB	45.31	1
134	88.711	94.439	78.038	CG	61.8	1
135	88.295	93.81	79.215	CD1	82.92	1
136	89.007	92.751	79.777	CE1	102.65	1
137	90.179	92.313	79.159	CZ	109.25	1
138	90.852	91.256	79.78	OH	89.18	1
139	90.619	92.939	77.96	CE2	99.66	1
140	89.879	94.001	77.411	CD2	69.91	1
141	86.019	96.826	77.483	C	34.97	1
142	85.691	97.273	76.364	O	34.19	1
143	86.169	97.582	78.565	N	32.38	1
144	86.304	99.043	78.453	CA	29.24	1
145	85.135	99.763	79.121	CB	26.27	1
146	85.107	101.286	79.098	CG	25.21	1
147	84.585	101.837	77.775	CD1	24.67	1
148	84.28	101.785	80.275	CD2	24.53	1
149	87.621	99.46	79.097	C	29.24	1
150	87.826	99.25	80.298	O	29.25	1
151	88.53	100.029	78.317	N	28.07	1
152	89.734	100.546	78.933	CA	28.03	1
153	90.859	99.541	78.849	CB	29.18	1
154	90.136	101.862	78.332	C	28.8	1
155	89.368	102.445	77.575	O	27.57	1
156	91.322	102.335	78.721	N	31.65	1
157	91.939	103.53	78.17	CA	33.5	1
158	93.356	103.673	78.711	CB	41.29	1
159	93.544	104.666	79.862	CG	50.66	1
160	95.033	104.971	80.112	CD	60.07	1
161	95.656	105.975	79.218	NE	63.45	1
162	96.254	105.736	78.04	CZ	64.36	1
163	96.328	104.517	77.517	NH1	62.13	1
164	96.773	106.746	77.36	NH2	67.33	1
165	92.007	103.362	76.675	C	31.57	1
166	92.51	102.344	76.197	O	29.9	1
167	91.483	104.336	75.933	N	29.72	1
168	91.441	104.197	74.485	CA	28.39	1
169	90.368	105.074	73.868	CB	26.88	1
170	90.361	104.962	72.452	OG	24.45	1
171	92.772	104.549	73.881	C	29.84	1
172	93.417	105.536	74.279	O	32.05	1
173	93.179	103.741	72.91	N	29.17	1
174	94.362	104.033	72.111	CA	29.46	1
175	94.871	102.723	71.491	CB	28.25	1
176	95.546	102.846	70.152	CG	28.33	1
177	95.134	101.701	69.258	CD	28.14	1
178	94.714	102.239	67.972	NE	28.97	1
179	94.018	101.555	67.07	CZ	31.21	1
180	93.656	100.287	67.302	NH1	31.64	1
181	93.664	102.139	65.929	NH2	31.4	1
182	94.068	105.157	71.07	C	30.49	1
183	94.991	105.676	70.432	O	31.33	1
184	92.785	105.535	70.939	N	30.45	1
185	92.3	106.533	69.955	CA	28.96	1
186	91.13	105.993	69.064	CB	27.2	1
187	91.622	104.854	68.155	CG1	26.5	1
188	90.578	104.299	67.207	CD1	26.24	1
189	90.524	107.093	68.198	CG2	25.99	1
190	91.905	107.839	70.632	C	29.66	1
191	92.424	108.888	70.3	O	30.37	1
192	90.966	107.776	71.559	N	32.08	1
193	90.599	108.927	72.371	CA	34.94	1
194	89.658	109.862	71.607	CB	35.61	1
195	88.284	110.038	72.233	CG	42.51	1
196	88.274	111.07	73.322	CD	46.23	1
197	89.316	111.66	73.609	OE1	53.52	1
198	87.101	111.312	73.926	NE2	45.86	1
199	89.982	108.341	73.633	C	35.65	1
200	89.005	107.591	73.55	O	37.8	1
201	90.589	108.666	74.78	N	35.49	1
202	90.372	107.995	76.077	CA	33.35	1
203	88.996	107.42	76.284	C	32.66	1
204	87.985	108.07	75.964	O	32.46	1
205	88.963	106.204	76.829	N	31.23	1
206	87.749	105.34	76.852	CA	30.68	1
207	86.579	105.907	77.695	CB	29.61	1
208	86.777	106.033	79.209	CG	28.95	1
209	85.434	106.144	79.895	CD1	28.86	1
210	87.552	104.869	79.794	CD2	28.65	1
211	87.278	104.859	75.459	C	29.57	1
212	86.729	105.627	74.624	O	29.33	1
213	87.53	103.57	75.24	N	27	1
214	87.195	102.878	74.015	CA	24.73	1
215	86.812	101.471	74.38	C	23.73	1
216	87.006	101.027	75.53	O	23.58	1
217	86.26	100.764	73.406	N	23.14	1
218	85.768	99.414	73.645	CA	22.66	1
219	84.354	99.27	73.078	CB	21.45	1
220	83.549	98.233	73.85	CG	20.81	1
221	82.839	98.797	75.071	CD1	19.69	1
222	82.549	97.664	72.889	CD2	21.05	1
223	86.711	98.4	73.011	C	22.29	1
224	86.972	98.488	71.786	O	23.25	1
225	87.227	97.46	73.814	N	20.04	1
226	88.23	96.51	73.303	CA	19.55	1
227	89.437	96.464	74.221	CB	20.12	1
228	90.358	97.663	74.161	CG	20.93	1
229	91.591	97.596	73.495	CD1	20.78	1
230	92.453	98.688	73.461	CE1	21.46	1
231	92.082	99.882	74.096	CZ	21.97	1
232	92.905	100.997	74.077	OH	22.36	1
233	90.871	99.965	74.764	CE2	21.97	1
234	90.02	98.859	74.802	CD2	21.62	1
235	87.695	95.104	73.134	C	19.28	1
236	86.728	94.741	73.775	O	19.15	1
237	88.312	94.292	72.29	N	19.97	1
238	87.88	92.895	72.203	CA	21.89	1
239	88.319	92.28	70.887	CB	20.49	1
240	88.383	92.058	73.4	C	24.02	1
241	89.573	92.018	73.679	O	26.52	1
242	87.495	91.39	74.117	N	25.38	1
243	87.968	90.541	75.195	CA	27.33	1
244	86.988	90.52	76.344	CB	27.78	1
245	88.338	89.12	74.785	C	29.68	1
246	89.134	88.503	75.458	O	35.6	1
247	87.759	88.569	73.728	N	31.49	1
248	88.234	87.28	73.202	CA	33.84	1
249	87.096	86.265	73	CB	38.27	1
250	85.984	86.212	74.046	CG	43.83	1
251	84.78	85.388	73.577	CD	47.92	1
252	84.036	86.016	72.474	NE	58.68	1
253	84.127	85.658	71.185	CZ	67.9	1
254	84.927	84.657	70.815	NH1	74.06	1
255	83.419	86.295	70.251	NH2	66.64	1
256	88.802	87.607	71.847	C	34.13	1
257	88.739	88.754	71.432	O	36.32	1
258	89.331	86.619	71.137	N	34.51	1
259	89.56	86.771	69.699	CA	34.37	1
260	90.384	85.6	69.172	CB	39.44	1
261	91.841	85.649	69.592	CG	42.69	1
262	92.284	86.632	70.234	OD1	44.68	1
263	92.548	84.676	69.258	OD2	44.28	1
264	88.205	86.691	69.032	C	32.24	1
265	87.359	85.931	69.476	O	33.62	1
266	87.982	87.448	67.968	N	30.65	1
267	86.67	87.426	67.3	CA	30.33	1
268	85.929	88.781	67.44	CB	27.29	1
269	85.777	89.119	68.922	CG1	25.48	1
270	84.763	90.18	69.214	CD1	24.66	1
271	84.598	88.76	66.691	CG2	25.68	1
272	86.816	87.051	65.837	C	32.29	1
273	87.641	87.642	65.125	O	31.97	1
274	86.013	86.086	65.392	N	35.3	1
275	86.078	85.632	64.01	CA	39.78	1
276	85.301	84.349	63.84	CB	47.96	1
277	85.849	83.205	64.67	CG	64.33	1
278	85.063	81.909	64.498	CD	79.02	1
279	84.738	81.557	63.342	OE1	91.91	1
280	84.773	81.225	65.512	OE2	83.79	1
281	85.557	86.679	63.043	C	39.77	1
282	84.761	87.534	63.419	O	39.61	1
283	86.019	86.613	61.797	N	42.63	1
284	85.555	87.518	60.728	CA	46.17	1
285	86.163	87.125	59.362	CB	47.76	1
286	86.235	88.245	58.332	CG	50.19	1
287	86.67	87.697	56.97	CD	56.28	1
288	87.028	88.789	55.946	CE	55.59	1
289	86.935	88.299	54.534	NZ	52.07	1
290	84.033	87.468	60.667	C	43.87	1
291	83.438	86.433	60.989	O	42.57	1
292	83.42	88.586	60.284	N	41.9	1
293	81.962	88.683	60.124	CA	41.23	1
294	81.506	87.976	58.853	CB	42.37	1
295	82.099	88.539	57.614	CG	43.77	1
296	81.666	88.174	56.36	ND1	45.62	1
297	82.372	88.826	55.454	CE1	48.91	1
298	83.231	89.615	56.079	NE2	47.77	1
299	83.079	89.455	57.432	CD2	45.25	1
300	81.191	88.113	61.295	C	39.24	1
301	80.514	87.092	61.173	O	40.49	1
302	81.278	88.786	62.426	N	36.49	1
303	80.604	88.338	63.624	CA	33.22	1
304	81.652	87.754	64.579	CB	31.68	1
305	82.048	86.479	64.084	OG1	31.23	1
306	81.119	87.584	65.958	CG2	31.73	1
307	79.896	89.548	64.217	C	32.11	1
308	80.468	90.639	64.25	O	34.22	1
309	78.654	89.375	64.649	N	28.88	1
310	78.009	90.404	65.454	CA	27.97	1
311	76.545	90.067	65.683	CB	29.4	1
312	75.695	90.132	64.433	CG	30.87	1
313	74.034	89.526	64.799	SD	31.91	1
314	73.268	89.399	63.173	CE	28.44	1
315	78.704	90.515	66.81	C	26.36	1
316	78.881	89.528	67.505	O	24.91	1
317	79.082	91.72	67.197	N	25.64	1
318	79.883	91.873	68.397	CA	25.88	1
319	81.085	92.796	68.151	CB	24.58	1
320	81.914	92.936	69.422	CG1	23.7	1
321	81.902	92.277	66.98	CG2	23.25	1
322	79.031	92.368	69.561	C	27.26	1
323	78.813	91.617	70.522	O	27.57	1
324	78.615	93.636	69.505	N	27.87	1
325	77.474	94.079	70.285	CA	29.3	1
326	77.772	94.721	71.682	CB	30.46	1
327	78.871	95.773	71.669	CG1	28.56	1
328	79.045	96.294	73.088	CD1	27.35	1
329	77.998	93.66	72.775	CG2	33.84	1
330	76.575	94.995	69.517	C	29.01	1
331	76.914	95.426	68.42	O	27.89	1
332	75.428	95.264	70.138	N	29.69	1
333	74.416	96.16	69.628	CA	32.19	1
334	73.038	95.639	70.021	CB	34.82	1
335	71.88	96.57	69.691	CG	38.05	1
336	70.529	95.947	69.967	CD	40.85	1
337	70.432	94.984	70.767	OE1	39.66	1
338	69.554	96.424	69.363	OE2	45.53	1
339	74.593	97.555	70.214	C	32.81	1
340	74.978	97.699	71.385	O	32.83	1
341	74.302	98.575	69.398	N	31.42	1
342	74.116	99.927	69.911	CA	29.66	1
343	74.257	100.971	68.799	CB	28.68	1
344	74.68	102.341	69.325	CG	29.25	1
345	73.754	103.212	69.92	CD1	28.53	1
346	74.14	104.452	70.408	CE1	27.09	1
347	75.455	104.838	70.308	CZ	27.5	1
348	75.838	106.065	70.782	OH	27.58	1
349	76.398	103.999	69.739	CE2	28.68	1
350	76.01	102.758	69.25	CD2	28.97	1
351	72.74	100.028	70.579	C	29.16	1
352	71.745	100.304	69.924	O	30.65	1
353	72.688	99.76	71.872	N	27.66	1
354	71.51	100.017	72.673	CA	27.47	1
355	71.735	99.435	74.076	CB	29.21	1
356	71.662	97.911	74.062	CG1	30.7	1
357	72.491	97.278	75.188	CD1	33.61	1
358	70.834	100.107	75.126	CG2	29.01	1
359	71.391	101.524	72.899	C	26.56	1
360	72.422	102.2	73.08	O	26.72	1
361	70.159	102.036	72.938	N	24.82	1
362	69.921	103.386	73.447	CA	25.36	1
363	68.465	103.736	73.685	C	25.6	1
364	67.717	102.929	74.204	O	27.9	1
365	68.062	104.948	73.329	N	24.42	1
366	66.653	105.289	73.291	CA	24.22	1
367	66.302	106.254	74.424	CB	25.19	1
368	66.405	105.589	75.707	OG1	26	1
369	64.89	106.806	74.199	CG2	24.75	1
370	66.375	106.005	71.982	C	24.57	1
371	67.042	107.001	71.698	O	25.99	1
372	65.418	105.538	71.18	N	23.32	1
373	65.186	106.19	69.876	CA	22.59	1
374	64.409	105.312	68.855	CB	22.88	1
375	64.985	103.912	68.702	CG1	22.07	1
376	64.155	102.861	69.394	CD1	22.38	1
377	64.366	105.966	67.484	CG2	23.86	1
378	64.432	107.513	70.025	C	22.85	1
379	63.268	107.546	70.459	O	22.65	1
380	65.077	108.608	69.639	N	23.44	1
381	64.43	109.929	69.735	CA	24.71	1
382	65.021	110.773	70.873	CB	23.83	1
383	66.441	111.244	70.541	CG1	23.65	1
384	67.019	112.159	71.599	CD1	23.38	1
385	65.033	109.955	72.156	CG2	23.92	1
386	64.488	110.671	68.408	C	26.01	1
387	65.344	110.353	67.58	O	26.49	1
388	63.584	111.629	68.196	N	26.88	1
389	63.561	112.33	66.922	CA	28.69	1
390	62.262	113.061	66.704	CB	32.28	1
391	61.029	112.213	66.925	CG	37.02	1
392	59.779	112.929	66.429	CD	42.26	1
393	59.866	114.373	66.663	NE	49.47	1
394	59.472	114.998	67.774	CZ	53.18	1
395	58.918	114.314	68.784	NH1	51.57	1
396	59.634	116.319	67.872	NH2	52.41	1
397	64.707	113.309	66.83	C	28.81	1
398	65.155	113.858	67.828	O	27.54	1
399	65.184	113.522	65.615	N	30.19	1
400	66.323	114.375	65.409	CA	30.99	1
401	66.575	114.59	63.923	CB	33.3	1
402	67.62	113.641	63.383	CG	35.88	1
403	67.41	112.933	62.399	OD1	38.63	1
404	68.77	113.622	64.036	ND2	37.97	1
405	66.172	115.684	66.125	C	31.19	1
406	67.142	116.203	66.636	O	30.17	1
407	64.948	116.196	66.2	N	33.93	1
408	64.726	117.501	66.806	CA	37.79	1
409	63.317	117.998	66.52	CB	48.13	1
410	63.186	119.511	66.716	CG	62.49	1
411	61.735	119.994	66.764	CD	70.42	1
412	60.971	119.494	67.624	OE1	74.21	1
413	61.359	120.882	65.949	OE2	70.25	1
414	65.015	117.568	68.315	C	34.95	1
415	65.59	118.542	68.8	O	32.8	1
416	64.603	116.536	69.048	N	33.36	1
417	64.89	116.434	70.481	CA	30.99	1
418	64.331	115.156	71.105	CB	28.87	1
419	64.419	115.259	72.621	CG1	28.07	1
420	62.922	114.878	70.619	CG2	28.26	1
421	66.374	116.314	70.692	C	32.19	1
422	66.947	116.975	71.567	O	33.59	1
423	66.963	115.419	69.898	N	32.1	1
424	68.375	115.139	69.913	CA	31.84	1
425	68.73	114.223	68.769	CB	31.47	1
426	69.162	116.427	69.836	C	33.93	1
427	70.01	116.65	70.688	O	34.93	1
428	68.85	117.292	68.866	N	36.38	1
429	69.543	118.578	68.729	CA	40.56	1
430	69.014	119.382	67.55	CB	48.35	1
431	69.08	118.616	66.248	CG	58.02	1
432	69.885	117.684	66.091	OD1	68.43	1
433	68.222	118.994	65.301	ND2	61.91	1
434	69.443	119.44	69.963	C	40.66	1
435	70.406	120.099	70.34	O	39.04	1
436	68.273	119.434	70.587	N	41.84	1
437	68.065	120.219	71.782	CA	43.3	1
438	66.589	120.281	72.126	CB	50.33	1
439	65.739	120.888	71.008	CG	64.88	1
440	64.249	120.566	71.175	CD	74.65	1
441	63.831	120.721	72.569	NE	76.27	1
442	63.464	121.874	73.12	CZ	78.81	1
443	63.431	122.993	72.397	NH1	75.18	1
444	63.12	121.906	74.399	NH2	82.73	1
445	68.889	119.672	72.936	C	41.77	1
446	69.481	120.451	73.695	O	43.68	1
447	68.951	118.345	73.057	N	38.73	1
448	69.766	117.717	74.1	CA	38.55	1
449	69.577	116.19	74.158	CB	37.9	1
450	69.954	115.523	75.502	CG	33.49	1
451	69.764	114.003	75.49	CD	29.88	1
452	69.053	113.488	76.734	CE	28.66	1
453	69.923	112.852	77.778	NZ	28.66	1
454	71.235	118.035	73.897	C	41.31	1
455	71.936	118.365	74.854	O	44.48	1
456	71.702	117.935	72.657	N	42	1
457	73.076	118.267	72.352	CA	44.34	1
458	73.343	118.16	70.867	CB	51.79	1
459	74.78	117.81	70.528	CG	63.29	1
460	74.958	117.447	69.059	CD	72.39	1
461	73.944	117.116	68.383	OE1	72.85	1
462	76.123	117.5	68.584	OE2	74.75	1
463	73.328	119.677	72.821	C	45.47	1
464	74.234	119.891	73.613	O	49.52	1
465	72.497	120.626	72.376	N	45.31	1
466	72.652	122.043	72.751	CA	43.51	1
467	71.513	122.934	72.204	CB	46.05	1
468	71.873	123.803	70.983	CG	52.34	1
469	71.608	123.146	69.609	CD	58.61	1
470	72.846	122.461	68.995	CE	61.19	1
471	72.576	121.145	68.313	NZ	57.98	1
472	72.799	122.183	74.255	C	39.45	1
473	73.702	122.884	74.728	O	40.99	1
474	71.947	121.485	75	N	34.37	1
475	72.001	121.554	76.447	CA	31.66	1
476	70.793	120.87	77.074	CB	27.85	1
477	70.91	120.661	78.592	CG	25.42	1
478	71.207	121.959	79.328	CD1	24	1
479	69.687	119.971	79.176	CD2	24.37	1
480	73.305	121.005	77.046	C	32.67	1
481	73.849	121.583	77.995	O	34.34	1
482	73.795	119.891	76.525	N	33.22	1
483	75.007	119.301	77.084	CA	36.35	1
484	75.142	117.81	76.711	CB	36.56	1
485	74.343	116.825	77.583	CG	35.49	1
486	72.956	116.849	77.598	CD1	34.76	1
487	72.234	115.959	78.38	CE1	34.61	1
488	72.885	115.007	79.155	CZ	33.77	1
489	72.104	114.128	79.913	OH	34.44	1
490	74.266	114.951	79.149	CE2	32.06	1
491	74.984	115.849	78.364	CD2	34.01	1
492	76.22	120.088	76.613	C	39.35	1
493	77.214	120.192	77.322	O	40.53	1
494	76.117	120.63	75.405	N	44.19	1
495	77.122	121.493	74.81	CA	50.1	1
496	76.586	122.023	73.476	CB	66.17	1
497	77.484	123.02	72.773	CG	84.78	1
498	78.803	122.392	72.371	CD	97.54	1
499	78.771	121.428	71.565	OE1	111.43	1
500	79.862	122.854	72.867	OE2	103.56	1
501	77.427	122.658	75.738	C	45.11	1
502	78.572	122.848	76.146	O	43.77	1
503	76.387	123.427	76.057	N	39.5	1
504	76.45	124.461	77.066	CA	37.36	1
505	75.021	124.853	77.503	CB	38.41	1
506	74.556	124.154	78.662	OG	35.85	1
507	77.267	124.022	78.284	C	36.89	1
508	77.931	124.812	78.924	O	36.08	1
509	77.223	122.749	78.611	N	39.22	1
510	77.782	122.335	79.871	CA	41.4	1
511	76.84	121.35	80.563	CB	44.45	1
512	75.757	122.029	81.369	CG	46.19	1
513	76.218	123.367	81.905	CD	48.44	1
514	75.627	124.394	81.578	OE1	55.83	1
515	77.29	123.372	82.7	NE2	44.58	1
516	79.161	121.74	79.798	C	42.72	1
517	79.657	121.267	80.814	O	43.69	1
518	79.79	121.753	78.627	N	44.69	1
519	81.08	121.089	78.476	CA	50.67	1
520	81.742	120.867	79.855	CB	63.44	1
521	83.232	120.518	79.781	CG	74.43	1
522	83.844	120.505	78.706	OD1	82.91	1
523	83.828	120.24	80.947	ND2	72.76	1
524	80.874	119.758	77.805	C	49.09	1
525	81.498	119.463	76.792	O	55.17	1
526	79.971	118.969	78.369	N	45.68	1
527	79.762	117.575	77.989	CA	43.65	1
528	78.65	117.016	78.855	CB	41.9	1
529	79.149	116.672	80.231	CG	43.57	1
530	78.062	116.798	81.267	CD	45.11	1
531	78.603	117.144	82.575	NE	50.88	1
532	79.603	118.004	82.788	CZ	59.79	1
533	80.197	118.631	81.77	NH1	63.89	1
534	80.008	118.253	84.033	NH2	63.48	1
535	79.465	117.244	76.517	C	42.66	1
536	78.749	117.974	75.83	O	48.21	1
537	80.014	116.134	76.041	N	38.61	1
538	79.498	115.524	74.829	CA	37.55	1
539	78.263	114.636	75.092	C	37.65	1
540	77.897	114.327	76.256	O	36.61	1
541	77.622	114.212	74.003	N	32.81	1
542	76.535	113.253	74.086	CA	29.31	1
543	75.222	113.818	73.516	CB	28.27	1
544	74.574	114.758	74.512	CG1	28.44	1
545	75.458	114.504	72.177	CG2	27.52	1
546	76.884	111.985	73.322	C	29.07	1
547	77.668	112.011	72.368	O	29.16	1
548	76.278	110.878	73.733	N	27.63	1
549	76.415	109.62	73.019	CA	26.45	1
550	76.663	108.498	74.01	CB	25.7	1
551	77.866	108.711	74.889	CG	25.79	1
552	79.142	108.571	74.371	CD1	26.55	1
553	80.265	108.745	75.163	CE1	25.6	1
554	80.121	109.051	76.486	CZ	23.89	1
555	81.272	109.204	77.211	OH	22.8	1
556	78.861	109.188	77.044	CE2	23.8	1
557	77.739	109.023	76.247	CD2	24.83	1
558	75.167	109.308	72.207	C	26.85	1
559	74.126	108.918	72.76	O	26.45	1
560	75.258	109.477	70.893	N	27.38	1
561	74.112	109.191	70.035	CA	27.97	1
562	73.34	110.473	69.718	CB	29.14	1
563	72.993	111.245	70.986	CG	33.78	1
564	72	112.76	70.971	SD	37.01	1
565	72.453	113.397	69.35	CE	40.46	1
566	74.537	108.502	68.761	C	28.23	1
567	75.532	108.858	68.148	O	29.31	1
568	73.788	107.504	68.348	N	29.24	1
569	74.028	106.984	67.031	CA	30.08	1
570	74.04	105.474	67.017	CB	31.01	1
571	74.356	104.914	65.689	CG	33.83	1
572	75.635	104.982	65.191	CD1	36.13	1
573	75.938	104.479	63.935	CE1	38.13	1
574	74.948	103.896	63.17	CZ	38.12	1
575	73.658	103.838	63.654	CE2	38.15	1
576	73.365	104.359	64.906	CD2	36.98	1
577	73.017	107.57	66.058	C	30.83	1
578	71.845	107.202	66.054	O	28.87	1
579	73.506	108.517	65.266	N	33.9	1
580	72.723	109.225	64.268	CA	36.9	1
581	73.62	110.317	63.634	CB	39.36	1
582	74.091	111.447	64.587	CG	42.52	1
583	73.215	112.715	64.471	CD	44.89	1
584	73.38	113.725	65.546	NE	47.08	1
585	72.516	114.731	65.804	CZ	46.28	1
586	71.412	114.883	65.078	NH1	43.2	1
587	72.744	115.598	66.796	NH2	42.13	1
588	72.18	108.218	63.224	C	38.14	1
589	72.957	107.482	62.629	O	42.11	1
590	70.858	108.165	63.03	N	38.76	1
591	70.213	107.272	62.044	CA	39.64	1
592	69.181	106.407	62.725	CB	42.32	1
593	69.503	104.936	62.761	CG	45.95	1
594	68.595	104.229	64.151	SD	56.94	1
595	66.897	104.196	63.584	CE	54.41	1
596	69.493	107.988	60.902	C	43.15	1
597	69.228	109.203	60.965	O	45.72	1
598	69.112	107.203	59.893	N	45.37	1
599	68.506	107.704	58.64	CA	49	1
600	68.617	106.631	57.57	CB	52.67	1
601	69.838	106.807	56.734	CG	58.57	1
602	70.509	107.857	56.876	OD1	64.08	1
603	70.13	105.911	55.925	OD2	61.33	1
604	67.075	108.296	58.604	C	48.13	1
605	66.772	109.137	57.752	O	47.03	1
606	66.209	107.824	59.498	N	48.28	1
607	64.776	108.165	59.507	CA	46.39	1
608	63.964	106.977	60.018	CB	45.26	1
609	64.634	106.285	61.18	CG	44.74	1
610	64.649	106.795	62.29	OD1	43.52	1
611	65.221	105.122	60.917	ND2	47.57	1
612	64.473	109.385	60.364	C	46.17	1
613	63.388	109.499	60.962	O	46.28	1
614	65.442	110.293	60.421	N	43.76	1
615	65.346	111.483	61.251	CA	41.09	1
616	64.295	112.446	60.717	CB	43.93	1
617	64.708	113.064	59.412	CG	46.61	1
618	65.743	112.604	58.876	OD1	51.05	1
619	64.012	113.992	58.924	OD2	47.26	1
620	65.116	111.173	62.715	C	37.62	1
621	64.578	111.987	63.459	O	36.53	1
622	65.542	109.982	63.111	N	35.84	1
623	65.692	109.657	64.514	CA	35.58	1
624	64.867	108.438	64.902	CB	36.15	1
625	63.394	108.634	64.76	CG	34.94	1
626	62.599	109.047	65.804	ND1	34.15	1
627	61.346	109.107	65.393	CE1	35.03	1
628	61.303	108.76	64.119	NE2	34.06	1
629	62.57	108.45	63.701	CD2	34.65	1
630	67.159	109.411	64.834	C	33.93	1
631	68.017	109.554	63.968	O	34.68	1
632	67.41	109.029	66.085	N	31.34	1
633	68.729	108.966	66.695	CA	28.94	1
634	69.092	110.336	67.298	CB	27.67	1
635	70.28	110.239	68.226	CG1	27.74	1
636	69.429	111.308	66.203	CG2	28.79	1
637	68.614	107.969	67.844	C	29.07	1
638	67.624	108.054	68.612	O	31.76	1
639	69.582	107.042	67.983	N	24.56	1
640	69.651	106.203	69.205	CA	21	1
641	70.287	104.808	68.993	CB	19.9	1
642	69.741	104.138	67.727	CG1	19.55	1
643	70.443	102.836	67.375	CD1	18.93	1
644	70.072	103.92	70.217	CG2	18.52	1
645	70.396	106.964	70.3	C	19.74	1
646	71.607	107.126	70.243	O	20	1
647	69.676	107.461	71.291	N	18.43	1
648	70.342	108.277	72.265	CA	17.74	1
649	69.446	109.385	72.78	CB	18.14	1
650	70.134	110.206	73.863	CG	18.93	1
651	71.374	110.348	73.78	OD1	18.42	1
652	69.452	110.693	74.802	OD2	20.14	1
653	70.886	107.469	73.419	C	17.67	1
654	70.149	107.089	74.353	O	17.84	1
655	72.185	107.221	73.375	N	17.13	1
656	72.784	106.416	74.412	CA	17.46	1
657	73.806	105.466	73.816	CB	17.09	1
658	73.375	107.225	75.57	C	18.29	1
659	74.293	106.752	76.248	O	17.75	1
660	72.84	108.421	75.826	N	19.84	1
661	73.503	109.333	76.77	CA	22.1	1
662	73.246	110.834	76.49	CB	21.53	1
663	73.279	111.074	75.082	OG1	22	1
664	74.311	111.708	77.144	CG2	20.84	1
665	73.132	109.017	78.202	C	24.96	1
666	74.016	108.914	79.072	O	26.04	1
667	71.837	108.862	78.462	N	28	1
668	71.425	108.494	79.805	CA	30.2	1
669	70.031	108.949	80.121	CB	29.88	1
670	69.994	109.718	81.419	CG	29.8	1
671	68.995	110.845	81.183	CD1	32.48	1
672	69.642	108.868	82.616	CD2	27.54	1
673	71.376	107.037	79.785	C	33.6	1
674	72.074	106.374	80.553	O	38.91	1
675	70.544	106.51	78.907	N	34.29	1
676	70.438	105.101	78.965	CA	36.55	1
677	69.119	104.623	79.572	CB	40.22	1
678	69.308	103.261	79.966	OG1	49.42	1
679	67.905	104.81	78.591	CG2	40.45	1
680	70.879	104.427	77.705	C	35.09	1
681	70.133	104.288	76.724	O	35.48	1
682	72.15	104.066	77.753	N	32.93	1
683	72.807	103.417	76.651	CA	34.35	1
684	73.537	102.256	77.259	C	35	1
685	73.447	102.051	78.48	O	36.19	1
686	74.214	101.49	76.4	N	32.9	1
687	75.168	100.468	76.805	CA	30.1	1
688	76.537	100.793	76.195	C	29.41	1
689	76.687	101.822	75.526	O	30.69	1
690	77.535	99.907	76.408	N	26.67	1
691	78.944	99.983	76.005	CA	23.79	1
692	79.484	98.608	76.368	CB	24.94	1
693	78.653	98.154	77.512	CG	25.6	1
694	77.283	98.721	77.251	CD	27	1
695	79.285	100.236	74.558	C	21.44	1
696	80.322	100.796	74.31	O	21.54	1
697	78.484	99.82	73.596	N	20.26	1
698	78.86	100.134	72.217	CA	20.68	1
699	77.868	99.535	71.249	CB	21.68	1
700	78.94	101.653	72.025	C	21.06	1
701	79.431	102.188	71.017	O	20.21	1
702	78.424	102.341	73.027	N	21.87	1
703	78.384	103.778	73.046	CA	22.47	1
704	77.694	104.197	74.326	CB	22.35	1
705	78.316	105.356	75.056	CG	22.22	1
706	77.408	105.72	76.209	CD	21.95	1
707	78.028	105.593	77.512	NE	20.86	1
708	77.488	106.092	78.609	CZ	20.8	1
709	76.334	106.735	78.553	NH1	21.11	1
710	78.097	105.957	79.762	NH2	21.31	1
711	79.786	104.337	72.987	C	22.77	1
712	79.995	105.421	72.428	O	23.43	1
713	80.721	103.57	73.554	N	21.94	1
714	82.121	103.942	73.678	CA	21.81	1
715	82.715	103.275	74.891	CB	21.87	1
716	82.28	103.996	76.103	CG	23.56	1
717	82.689	105.313	76.325	CD1	23.98	1
718	82.27	106.008	77.447	CE1	23.64	1
719	81.421	105.393	78.353	CZ	22.91	1
720	81.014	106.087	79.455	OH	21.96	1
721	80.99	104.094	78.149	CE2	23.44	1
722	81.412	103.403	77.019	CD2	23.98	1
723	83.008	103.625	72.499	C	22.34	1
724	84.153	104.078	72.465	O	22.71	1
725	82.499	102.853	71.536	N	21.98	1
726	83.282	102.477	70.352	CA	20.56	1
727	82.582	101.402	69.517	CB	19.2	1
728	82.024	100.339	70.485	CG1	18.94	1
729	81.922	98.911	69.978	CD1	18.13	1
730	83.543	100.865	68.476	CG2	17.95	1
731	83.695	103.696	69.526	C	21.49	1
732	82.883	104.393	68.871	O	21	1
733	84.985	103.972	69.62	N	22.62	1
734	85.583	105.032	68.849	CA	24.46	1
735	87.03	105.271	69.325	CB	24.38	1
736	87.104	106.066	70.642	CG	24.74	1
737	86.621	107.196	70.72	OD1	24.45	1
738	87.737	105.488	71.666	ND2	24.16	1
739	85.504	104.653	67.369	C	25.79	1
740	85.412	103.472	67.017	O	26.2	1
741	85.512	105.628	66.479	N	28.72	1
742	85.492	105.246	65.065	CA	31.17	1
743	84.292	105.832	64.23	CB	36.37	1
744	83.236	106.609	64.997	CG	33.17	1
745	83.068	106.533	66.373	ND1	31.02	1
746	82.079	107.323	66.733	CE1	29.24	1
747	81.585	107.889	65.64	NE2	30.2	1
748	82.277	107.453	64.54	CD2	27.97	1
749	86.84	105.51	64.379	C	30.09	1
750	87.707	106.182	64.935	O	29.81	1
751	87.016	104.993	63.173	N	28.9	1
752	88.337	105.048	62.557	CA	28.58	1
753	89.288	104.032	63.175	CB	27.96	1
754	89.858	103.207	62.171	OG	27.68	1
755	88.413	104.99	61.027	C	29.32	1
756	87.815	104.099	60.364	O	27.56	1
757	89.204	105.958	60.518	N	28.95	1
758	89.595	106.125	59.121	CA	26.49	1
759	90.658	107.284	58.952	CB	21.42	1
760	90.866	108.622	60.196	SG	15.62	1
761	90.013	104.708	58.533	C	30.35	1
762	90.005	104.532	57.326	O	30.89	1
763	90.304	103.696	59.387	N	35.67	1
764	90.556	102.247	58.97	CA	38.61	1
765	91.996	102.072	58.479	CB	38.02	1
766	90.155	101.08	59.977	C	37.39	1
767	91.008	100.462	60.615	O	37.53	1
768	88.861	100.751	60.05	N	34.81	1
769	88.075	100.014	61.052	CA	35.08	1
770	86.658	100.198	60.537	CB	36.27	1
771	86.738	101.394	59.627	CG	35.95	1
772	88.016	101.174	58.934	CD	34.14	1
773	88.288	98.507	61.274	C	36.93	1
774	88.637	97.805	60.342	O	41.76	1
775	88.042	98.032	62.506	N	36.26	1
776	87.925	96.604	62.854	CA	34.53	1
777	87.825	96.427	64.347	CB	36.22	1
778	89.124	96.563	65.023	CG	41.82	1
779	89.386	97.577	65.635	OD1	51.4	1
780	89.963	95.554	64.919	ND2	43.73	1
781	86.608	96.081	62.429	C	35.3	1
782	86.494	94.933	61.98	O	34.24	1
783	85.599	96.929	62.675	N	36.35	1
784	84.173	96.571	62.664	CA	35.87	1
785	83.545	96.842	64.008	CB	33.1	1
786	84.182	95.757	65.253	SG	37.26	1
787	83.366	97.376	61.695	C	37.58	1
788	83.892	98.234	60.986	O	43.78	1
789	82.064	97.115	61.731	N	34.02	1
790	81.097	97.736	60.866	CA	30.43	1
791	80.922	96.851	59.618	CB	27.01	1
792	79.887	95.778	59.853	CG1	28.12	1
793	80.513	97.662	58.428	CG2	26.79	1
794	79.801	97.97	61.698	C	31.47	1
795	79.381	97.107	62.477	O	31.35	1
796	79.199	99.151	61.591	N	32.91	1
797	77.869	99.364	62.184	CA	34.67	1
798	77.709	100.759	62.739	CB	35.6	1
799	76.874	99.162	61.094	C	37.12	1
800	76.824	99.921	60.132	O	36.85	1
801	76.084	98.124	61.229	N	41.3	1
802	75.217	97.762	60.148	CA	45.76	1
803	75.692	96.462	59.497	CB	52.35	1
804	76.352	95.507	60.482	CG	58.72	1
805	76.03	94.052	60.201	CD	69.2	1
806	76.003	93.654	59.005	OE1	74.96	1
807	75.807	93.307	61.185	OE2	68.42	1
808	73.81	97.662	60.689	C	44.93	1
809	73.583	97.168	61.813	O	44.35	1
810	72.883	98.163	59.877	N	41.93	1
811	71.474	98.239	60.218	CA	40.11	1
812	70.765	99.219	59.3	CB	41.48	1
813	69.45	99.642	59.929	CG1	40.89	1
814	71.673	100.42	59.009	CG2	46.58	1
815	70.882	96.897	59.953	C	37.58	1
816	71.122	96.369	58.908	O	39.37	1
817	70.119	96.336	60.876	N	37.3	1
818	69.726	94.942	60.736	CA	39.37	1
819	70.59	94.023	61.63	CB	39.76	1
820	70.228	92.559	61.408	CG1	35.75	1
821	72.089	94.272	61.431	CG2	39.51	1
822	68.281	94.741	61.137	C	44.27	1
823	67.996	94.533	62.321	O	47.38	1
824	67.374	94.776	60.162	N	48.48	1
825	65.934	94.661	60.442	CA	52.5	1
826	65.11	95.561	59.502	CB	52.66	1
827	64.968	94.898	58.247	OG1	60.83	1
828	65.795	96.897	59.241	CG2	50.5	1
829	65.448	93.199	60.321	C	53.77	1
830	65.878	92.471	59.432	O	58.81	1
831	64.55	92.784	61.208	N	54.83	1
832	64.045	91.402	61.269	CA	57.31	1
833	65.201	90.409	61.488	CB	58.82	1
834	65.891	90.542	62.843	CG	64.07	1
835	66.874	91.516	63.062	CD1	61.05	1
836	67.5	91.629	64.301	CE1	61.27	1
837	67.157	90.771	65.339	CZ	60.73	1
838	66.191	89.794	65.146	CE2	60.89	1
839	65.563	89.68	63.909	CD2	65.45	1
840	62.992	91.292	62.398	C	60.69	1
841	62.715	92.269	63.101	O	63.87	1
842	62.424	90.113	62.606	N	59.52	1
843	61.317	89.968	63.555	CA	61.54	1
844	61.061	88.492	63.833	CB	72.01	1
845	62.319	87.697	64.151	CG	87.08	1
846	62.166	86.844	65.404	CD	102.38	1
847	61.026	86.716	65.912	OE1	103.54	1
848	63.189	86.309	65.895	OE2	113.4	1
849	61.377	90.764	64.886	C	58.66	1
850	60.335	91.222	65.376	O	60.63	1
851	62.566	90.93	65.466	N	54.12	1
852	62.693	91.607	66.766	CA	52.62	1
853	63.909	91.106	67.567	CB	57.14	1
854	63.8	89.737	68.224	CG	61.4	1
855	62.511	89.552	69	CD	64.51	1
856	62.32	90.578	70.02	NE	70.99	1
857	61.199	90.736	70.726	CZ	73.13	1
858	60.15	89.935	70.534	NH1	70.49	1
859	61.121	91.706	71.625	NH2	72.06	1
860	62.815	93.119	66.657	C	51.41	1
861	62.98	93.794	67.679	O	55.52	1
862	62.766	93.658	65.441	N	44.99	1
863	62.922	95.096	65.252	CA	38.92	1
864	63.958	95.444	64.202	C	38.55	1
865	64.372	94.586	63.426	O	37.6	1
866	64.362	96.718	64.176	N	38.8	1
867	65.259	97.31	63.152	CA	35.59	1
868	64.533	98.461	62.419	CB	35.83	1
869	65.418	99.451	61.715	CG	36.16	1
870	65.55	100.76	62.136	ND1	37.48	1
871	66.351	101.413	61.309	CE1	37.08	1
872	66.729	100.581	60.354	NE2	36.31	1
873	66.142	99.355	60.574	CD2	37.16	1
874	66.356	97.833	64.008	C	34.22	1
875	66.186	98.871	64.629	O	35.21	1
876	67.447	97.069	64.079	N	33.01	1
877	68.513	97.261	65.067	CA	32	1
878	68.727	95.97	65.863	CB	29.72	1
879	67.423	95.373	66.332	CG	29.66	1
880	67.51	94.928	67.772	CD	31.75	1
881	66.131	94.721	68.397	CE	35.02	1
882	65.185	95.879	68.291	NZ	35.16	1
883	69.817	97.75	64.424	C	31.8	1
884	69.977	97.678	63.205	O	31.41	1
885	70.723	98.284	65.241	N	31.67	1
886	72.087	98.578	64.789	CA	30.8	1
887	72.5	100.031	65.074	CB	29.7	1
888	71.644	100.982	64.242	CG1	29.89	1
889	71.722	100.772	62.748	CD1	30.37	1
890	73.979	100.252	64.803	CG2	29.12	1
891	73.048	97.61	65.463	C	31.57	1
892	73.175	97.579	66.714	O	31.31	1
893	73.692	96.79	64.634	N	29.64	1
894	74.63	95.835	65.179	CA	28.43	1
895	74.211	94.387	64.955	CB	26.9	1
896	72.708	94.202	65.205	CG1	26.75	1
897	72.332	93.829	66.63	CD1	26.87	1
898	75.046	93.498	65.869	CG2	26.58	1
899	76.053	96.038	64.687	C	29.19	1
900	76.313	96.171	63.48	O	31.66	1
901	76.965	96.058	65.656	N	27.23	1
902	78.385	96.17	65.395	CA	24.74	1
903	79.111	96.805	66.592	CB	24.28	1
904	78.482	98.158	66.922	CG1	23.59	1
905	77.93	98.866	65.703	CD1	22.48	1
906	80.586	96.992	66.288	CG2	24.69	1
907	78.923	94.788	65.066	C	23.51	1
908	78.707	93.831	65.794	O	22.53	1
909	79.59	94.687	63.936	N	23.69	1
910	80.049	93.406	63.482	CA	25.34	1
911	79.153	92.922	62.357	CB	25.99	1
912	77.821	92.81	62.833	OG	26.11	1
913	81.494	93.484	63.04	C	27.15	1
914	81.921	94.512	62.517	O	28.62	1
915	82.256	92.418	63.288	N	27.77	1
916	83.649	92.325	62.85	CA	28.38	1
917	84.26	91.059	63.4	CB	28.52	1
918	83.431	89.945	63.114	OG	28.41	1
919	83.694	92.253	61.336	C	30.16	1
920	83.003	91.432	60.727	O	30.2	1
921	84.476	93.132	60.724	N	32.13	1
922	84.603	93.158	59.263	CA	35.66	1
923	84.757	94.604	58.775	CB	35.33	1
924	85.938	95.208	59.293	OG	34.24	1
925	85.837	92.334	58.883	C	38.4	1
926	85.956	91.75	57.784	O	39.32	1
927	86.732	92.295	59.857	N	38.22	1
928	88.018	91.677	59.79	CA	36.5	1
929	88.975	92.695	60.348	CB	36.74	1
930	90.214	92.933	59.542	CG	39.55	1
931	90.997	94.041	60.205	CD	37.83	1
932	91.456	93.584	61.505	NE	36.2	1
933	91.766	94.394	62.499	CZ	36.79	1
934	91.655	95.717	62.344	NH1	39.22	1
935	92.182	93.881	63.64	NH2	34.47	1
936	87.939	90.553	60.789	C	37.85	1
937	86.867	90.266	61.335	O	38.98	1
938	89.075	89.931	61.064	N	38.99	1
939	89.209	89.109	62.258	CA	39.9	1
940	90.086	87.893	61.977	CB	40.3	1
941	90.658	87.274	63.223	CG	44.43	1
942	91.107	85.853	62.986	CD	52.22	1
943	92.014	85.43	64.056	NE	62.75	1
944	91.668	84.687	65.111	CZ	67.43	1
945	90.412	84.24	65.26	NH1	65.73	1
946	92.594	84.375	66.017	NH2	65.51	1
947	89.814	89.999	63.346	C	39.36	1
948	90.732	90.792	63.074	O	41	1
949	89.298	89.896	64.565	N	36.57	1
950	89.831	90.725	65.645	CA	36.4	1
951	88.771	91.71	66.232	CB	36.23	1
952	88.32	92.766	65.198	CG1	35.66	1
953	87	92.545	64.493	CD1	33.26	1
954	89.348	92.473	67.42	CG2	35.47	1
955	90.51	89.889	66.734	C	36.91	1
956	89.963	88.894	67.189	O	37.87	1
957	91.71	90.288	67.135	N	39.19	1
958	92.466	89.576	68.168	CA	42.45	1
959	93.969	89.805	67.962	CB	51.81	1
960	94.493	89.407	66.596	CG	61.07	1
961	94.782	87.919	66.518	CD	69.39	1
962	95.866	87.475	66.92	OE1	80.59	1
963	93.818	87.136	66.005	NE2	64.54	1
964	92.099	90.112	69.539	C	39.44	1
965	91.789	91.304	69.684	O	40.41	1
966	92.166	89.266	70.561	N	35.68	1
967	91.897	89.749	71.921	CA	33.46	1
968	92.036	88.635	72.968	CB	33.46	1
969	92.298	89.081	74.402	CG	32.45	1
970	93.138	88.01	75.086	CD	33.79	1
971	93.286	88.25	76.571	CE	34.71	1
972	91.933	88.338	77.17	NZ	38.1	1
973	92.854	90.868	72.205	C	31.15	1
974	94.057	90.68	72.096	O	32.55	1
975	92.316	92.032	72.524	N	29.48	1
976	93.138	93.128	72.974	CA	30.6	1
977	93.163	94.28	71.986	C	32.21	1
978	93.555	95.393	72.351	O	34.95	1
979	92.754	94.051	70.74	N	30.93	1
980	92.633	95.172	69.807	CA	30.9	1
981	92.324	94.688	68.393	CB	34.85	1
982	93.332	93.701	67.832	CG	39.25	1
983	93.243	93.55	66.321	CD	44.04	1
984	92.314	92.858	65.839	OE1	44.9	1
985	94.113	94.115	65.608	OE2	47.97	1
986	91.517	96.088	70.275	C	29.76	1
987	90.478	95.617	70.745	O	29.81	1
988	91.71	97.395	70.163	N	29.29	1
989	90.583	98.287	70.386	CA	29.59	1
990	90.986	99.751	70.357	CB	29.61	1
991	89.852	100.636	70.841	CG	31.68	1
992	90.251	102.085	71.03	CD	33.81	1
993	89.35	102.952	70.888	OE1	34.92	1
994	91.444	102.357	71.329	OE2	32.85	1
995	89.657	98.004	69.249	C	29.53	1
996	90.14	97.646	68.185	O	30.29	1
997	88.348	98.125	69.467	N	30.17	1
998	87.381	98.014	68.367	CA	32.44	1
999	86.064	97.446	68.84	CB	30.03	1
1000	86.065	96.072	69.47	CG	29.22	1
1001	84.871	95.992	70.401	CD1	27.89	1
1002	86.028	95.002	68.388	CD2	28.74	1
1003	87.102	99.373	67.775	C	35.89	1
1004	87.099	100.393	68.481	O	40.01	1
1005	86.854	99.4	66.48	N	36.28	1
1006	86.479	100.648	65.879	CA	38.06	1
1007	87.698	101.523	65.653	CB	36.77	1
1008	88.666	100.872	64.304	SG	42.97	1
1009	85.685	100.369	64.611	C	42.2	1
1010	85.491	99.219	64.207	O	43.81	1
1011	85.282	101.435	63.955	N	46.34	1
1012	83.938	101.524	63.489	CA	53.53	1
1013	83.212	101.833	64.791	CB	68.31	1
1014	81.844	102.467	64.934	CG	71.43	1
1015	80.747	102.075	64.194	CD1	61.46	1
1016	79.526	102.672	64.452	CE1	68.73	1
1017	79.406	103.624	65.5	CZ	73.71	1
1018	78.246	104.261	65.836	OH	86.72	1
1019	80.466	103.983	66.27	CE2	70.05	1
1020	81.664	103.397	65.998	CD2	78.12	1
1021	84.02	102.665	62.52	C	56.77	1
1022	84.871	103.543	62.617	O	53.17	1
1023	83.139	102.633	61.554	N	64.74	1
1024	83.502	103.093	60.239	CA	69.88	1
1025	82.754	102.247	59.234	CB	99.33	1
1026	82.5	100.828	59.76	CG	121.88	1
1027	82.252	100.654	60.986	OD1	132.42	1
1028	82.562	99.884	58.948	OD2	138.12	1
1029	83.231	104.539	60.077	C	57.06	1
1030	83.568	105.124	59.03	O	47.41	1
1031	82.64	105.098	61.135	N	53.8	1
1032	82.662	106.519	61.34	CA	60.07	1
1033	83.904	107.122	60.629	CB	72.35	1
1034	85.178	107.519	61.379	CG	66.05	1
1035	85.169	107.938	62.704	CD1	66.71	1
1036	86.332	108.331	63.346	CE1	72.49	1
1037	87.526	108.361	62.639	CZ	87.22	1
1038	88.739	108.764	63.223	OH	110.59	1
1039	87.527	108.001	61.306	CE2	79.52	1
1040	86.368	107.587	60.693	CD2	65.81	1
1041	81.475	107.089	60.621	C	57.07	1
1042	80.44	107.295	61.219	O	53.24	1
1043	81.687	107.293	59.304	N	57.88	1
1044	80.902	108.103	58.344	CA	52.65	1
1045	79.483	107.57	58.154	CB	54.07	1
1046	79.388	106.051	58.107	CG	57.39	1
1047	80.186	105.446	56.963	CD	55.33	1
1048	79.634	104.066	56.628	CE	54.71	1
1049	80.18	103.575	55.334	NZ	53.35	1
1050	80.884	109.578	58.694	C	50.03	1
1051	79.954	110.292	58.335	O	50.62	1
1052	81.38	122.184	60.772	N	62.84	1
1053	82.524	122.328	61.738	CA	69.62	1
1054	83.024	120.995	62.291	C	70.24	1
1055	82.323	120.343	63.075	O	67.79	1
1056	84.231	120.589	61.876	N	67.71	1
1057	84.846	119.317	62.306	CA	63.73	1
1058	86.243	119.491	62.887	C	62.92	1
1059	86.898	120.484	62.6	O	66.12	1
1060	86.698	118.537	63.706	N	60.56	1
1061	88.049	118.582	64.316	CA	59.75	1
1062	89.004	117.48	63.843	C	59.07	1
1063	88.576	116.497	63.184	O	55.61	1
1064	90.291	117.643	64.17	N	52.18	1
1065	91.309	116.7	63.724	CA	56.22	1
1066	91.019	115.322	64.307	C	58.77	1
1067	90.891	115.222	65.523	O	57.15	1
1068	90.895	114.285	63.454	N	55.3	1
1069	90.592	112.896	63.872	CA	48.36	1
1070	91.85	112.146	64.273	C	48.31	1
1071	92.668	111.861	63.412	O	59.08	1
1072	92.018	111.841	65.571	N	43.45	1
1073	93.185	111.104	66.108	CA	35.61	1
1074	93.134	109.613	65.809	C	37.63	1
1075	93.605	108.794	66.599	O	33.68	1
1076	92.563	109.273	64.642	N	43.72	1
1077	92.288	107.888	64.2	CA	41.38	1
1078	93.505	106.982	64.185	C	39.36	1
1079	93.427	105.87	64.672	O	37.65	1
1080	94.622	107.474	63.634	N	39.3	1
1081	95.85	106.686	63.423	CA	35.94	1
1082	96.152	106.217	61.986	C	35.79	1
1083	97.303	106.273	61.552	O	35.91	1
1084	95.129	105.764	61.248	N	35.07	1
1085	95.28	105.086	59.939	CA	33.47	1
1086	96.465	105.451	59.051	C	35.72	1
1087	96.83	106.646	58.967	O	35.53	1
1088	97.069	104.418	58.411	N	37.55	1
1089	98.036	104.547	57.278	CA	34.14	1
1090	97.459	105.683	56.446	C	37.47	1
1091	98.011	106.789	56.413	O	38.17	1
1092	96.286	105.451	55.853	N	37.3	1
1093	95.491	106.546	55.279	CA	34.96	1
1094	94.441	107.118	56.215	C	34.57	1
1095	93.248	106.998	55.939	O	31.56	1
1096	94.886	107.738	57.318	N	36.13	1
1097	94.002	108.471	58.267	CA	37.89	1
1098	93.5	109.713	57.552	C	38.96	1
1099	93.938	109.991	56.43	O	42.1	1
1100	92.591	110.482	58.138	N	37.08	1
1101	91.982	111.518	57.297	CA	32.96	1
1102	91.78	112.912	57.83	C	31.22	1
1103	90.874	113.585	57.354	O	31.29	1
1104	92.608	113.347	58.792	N	29.77	1
1105	92.414	114.623	59.534	CA	27.65	1
1106	91.065	114.756	60.264	C	26.19	1
1107	89.979	114.951	59.658	O	22.91	1
1108	88.162	110.694	67.648	N	12.78	1
1109	87.076	109.919	68.29	CA	16.14	1
1110	86.066	110.575	69.279	C	19.23	1
1111	85.848	110.108	70.417	O	19.39	1
1112	85.406	111.654	68.847	N	21.92	1
1113	84.488	112.424	69.685	CA	22.46	1
1114	83.401	111.534	70.22	C	25.77	1
1115	82.643	111.982	71.036	O	30.86	1
1116	83.345	110.259	69.807	N	27.37	1
1117	82.288	109.275	70.222	CA	27.49	1
1118	82.517	108.435	71.477	C	27.17	1
1119	81.618	108.251	72.278	O	25.36	1
1120	83.734	107.915	71.626	N	29.85	1
1121	84.154	107.073	72.771	CA	29.49	1
1122	84.628	107.896	73.953	C	28.48	1
1123	85.769	108.384	74.001	O	26.26	1
1124	83.719	108.027	74.91	N	28.31	1
1125	83.83	109.022	75.953	CA	28.56	1
1126	85.148	109.003	76.679	C	28.54	1
1127	85.243	109.544	77.774	O	27.36	1
1128	90.729	110.038	62.188	OW0	5.02	1
1129	93.637	113.185	67.567	OW0	3.34	1
1130	91.831	107.169	61.954	OW0	3.98	1
1131	92.805	109.545	60.749	OW0	4.13	1
1132	87.721	114.221	60.755	OW0	11.39	1
1133	81.613	112.126	57.972	OW0	18.77	1
1134	94.51	98.27	68.578	OW0	6.07	1
1135	90.685	84.308	72.469	OW0	3.44	1
1136	81.965	123.448	77.4	OW0	14.74	1
1137	90.672	117.584	59.067	OW0	11.8	1
1138	95.852	105.322	53.393	OW0	19.49	1
1139	57.892	113.565	64.639	OW0	23.49	1
1140	93.487	91.961	77.57	OW0	15.37	1
1141	78.52	107.326	70.363	OW0	2	1
1142	94.595	103.547	56.826	OW0	14.06	1
1143	80.577	113.197	72.872	OW0	9.61	1
1144	90.18	88.732	58.28	OW0	19.13	1
1145	86.812	117.634	66.148	OW0	15.81	1
1146	91.508	119.401	61.033	OW0	16.12	1
1147	78.376	90.178	79.293	OW0	19.21	1
1148	78.439	107.171	67.113	OW0	22.2	1
1149	67.778	113.143	79.41	OW0	42.86	1
1150	82.202	111.771	74.748	OW0	14.79	1
1151	83.213	111.481	60.338	OW0	13.32	1
1152	84.885	115.75	61.935	OW0	19.82	1
1153	61.821	115.322	57.832	OW0	26.61	1
1154	87.855	84.805	61.355	OW0	33.95	1
1155	65.501	105.952	56.376	OW0	32.89	1
1156	81.907	120.084	82.795	OW0	34.7	1
1157	86.373	111.851	65.314	OW0	16.36	1
1158	87.972	108.561	66.803	OW0	48.9	1
1159	76.886	108.112	64.594	OW0	29.62	1
1160	83.861	117.558	59.904	OW0	44.1	1
1161	61.931	112.067	71.969	OW0	39.85	1
1162	90.147	110.215	56.007	OW0	41.92	1
1163	70.092	98.723	67.638	OW0	31.88	1
1164	85.524	112.828	61.713	OW0	33.26	1
1165	92.374	93.528	76.208	OW0	60	1
1166	75.054	101.611	72.744	OW0	62	1
1167	75.054	94.683	75.054	OW0	91	1
1168	96.992	90.064	68.126	OW0	93	1
1169	86.6	113.158	70.435	OW0	95	1
1170	98.147	85.446	68.126	OW0	98	1
1171	84.291	110.848	72.744	OW0	99	1

Processing

Software

Name	Version	Classification
HKL-2000		data collection
HKL-2000		data scaling
SHARP		phasing
PHENIX	1.9_1692	refinement
PDB_EXTRACT	3.15	data extraction
HKL-2000		data reduction

Refinement

Method to determine structure: SAD / Resolution: 2.801→38.912 Å / SU ML: 0.29 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 20.91 / Stereochemistry target values: ML

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2286	898	9.43 %	Random selection
Rwork	0.1795	8623	-	-
obs	0.1843	9521	99.88 %	-

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
• Displacement parameters: B_iso max: 99.67 Ų / B_iso mean: 36.0625 Ų / B_iso min: 13.77 Ų

Refinement step

Cycle: final / Resolution: 2.801→38.912 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	1190	0	27	52	1269
Biso mean	-	-	33.13	32.3	-
Num. residues	-	-	-	-	148

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.011	1253
X-RAY DIFFRACTION	f_angle_d	1.039	1680
X-RAY DIFFRACTION	f_chiral_restr	0.042	179
X-RAY DIFFRACTION	f_plane_restr	0.004	211
X-RAY DIFFRACTION	f_dihedral_angle_d	15.75	479

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 6 / % reflection obs: 100 %

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Num. reflection all
2.8009-2.9764	0.2948	139	0.2065	1396	1535
2.9764-3.2061	0.2529	156	0.1979	1383	1539
3.2061-3.5285	0.2426	140	0.1849	1417	1557
3.5285-4.0386	0.2166	147	0.1581	1427	1574
4.0386-5.0865	0.1902	146	0.1519	1457	1603
5.0865-38.9156	0.2335	170	0.2055	1543	1713