FMO DATABASE

FMODB ID: XQ8NY

Calculation Name: 2IOG-A-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-[(1r)-3-(4-hydroxyphenyl)-1-methylpropyl]-2-[2-phenyl-6-(2-piperidin-1-ylethoxy)-1h-indol-3-yl]acetamide

ligand 3-letter code: IOG

PDB ID: 2IOG

Chain ID: A

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2018-02-16

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20180117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	237
LigandResidueName	IOG
LigandFragmentNumber	237
LigandCharge	IOG=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3189620.921957
FMO2-HF: Nuclear repulsion	3090666.11417
FMO2-HF: Total energy	-98954.807787
FMO2-MP2: Total energy	-99234.348422

3D Structure

Snapshot

Ligand structure

IOG

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-334.744	-293.576	141.920	-56.148	-126.948	0.238

Interactive mode: IFIE and PIEDA for fragment #237(A:600:IOG)

Summations of interaction energy for fragment #237(A:600:IOG)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-334.744	-293.576	141.92	-56.148	-126.948	-0.238

Interaction energy analysis for fragmet #237(A:600:IOG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.761 / q_NPA : 0.855

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	309	SER	1	0.839	0.898	30.771	9.419	9.419	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.140	0.078	25.433	0.088	0.088	0.000	0.000	0.000	0.000
3	A	311	THR	0	-0.016	-0.026	29.472	0.004	0.004	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.104	0.051	26.633	-0.312	-0.312	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.822	-0.922	25.667	-9.355	-9.355	0.000	0.000	0.000	0.000
6	A	314	GLN	0	0.002	0.016	26.139	-0.195	-0.195	0.000	0.000	0.000	0.000
7	A	315	MET	0	0.022	0.037	22.066	-0.432	-0.432	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.029	0.010	21.134	-0.473	-0.473	0.000	0.000	0.000	0.000
9	A	317	SER	0	-0.009	0.005	21.036	-0.269	-0.269	0.000	0.000	0.000	0.000
10	A	318	ALA	0	0.018	0.007	21.468	-0.310	-0.310	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.041	-0.035	17.319	-0.520	-0.520	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.026	-0.016	16.766	-0.598	-0.598	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.933	-0.962	17.295	-11.922	-11.922	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.113	-0.051	16.287	-0.385	-0.385	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.807	-0.882	11.840	-18.006	-18.006	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.040	0.001	8.902	0.023	0.023	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.005	-0.007	10.172	0.804	0.804	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.002	-0.011	7.800	-1.597	-1.597	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.028	0.004	6.252	0.987	0.987	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.032	0.006	7.678	0.424	0.424	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.012	-0.006	8.532	-2.361	-2.361	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.864	-0.930	9.394	-22.134	-22.134	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.080	-0.049	11.999	-0.744	-0.744	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.764	-0.819	14.252	-13.440	-13.440	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.041	-0.022	17.269	0.164	0.164	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.106	-0.109	18.509	0.693	0.693	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.862	0.917	20.108	13.485	13.485	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.011	-0.001	20.135	-0.167	-0.167	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.068	0.011	11.640	-0.486	-0.486	0.000	0.000	0.000	0.000
30	A	338	SER	0	-0.029	-0.015	15.109	-0.589	-0.589	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.867	-0.913	15.604	-14.643	-14.643	0.000	0.000	0.000	0.000
32	A	340	ALA	0	-0.028	0.003	12.490	-0.935	-0.935	0.000	0.000	0.000	0.000
33	A	341	SER	0	0.009	0.012	8.456	-0.834	-0.834	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.050	0.025	5.583	-1.271	-1.271	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.047	0.008	3.423	-2.756	-1.271	0.045	-0.397	-1.133	0.003
36	A	344	GLY	0	-0.012	0.016	3.980	-6.192	-5.855	0.001	-0.098	-0.241	0.000
37	A	345	LEU	0	0.014	0.000	6.416	-2.374	-2.374	0.000	0.000	0.000	0.000
38	A	346	LEU	0	0.006	0.006	2.004	-4.224	-1.898	3.031	-0.997	-4.360	-0.002
39	A	347	THR	0	0.006	-0.025	2.083	-10.088	-8.591	10.280	-4.796	-6.982	-0.018
40	A	348	ASN	0	-0.028	-0.020	2.912	-6.293	-7.631	0.221	2.501	-1.384	-0.011
41	A	349	LEU	0	-0.036	-0.004	3.156	0.146	1.456	0.087	-0.333	-1.063	0.001
42	A	350	ALA	0	0.028	0.004	2.470	-3.807	-1.392	3.240	-1.543	-4.112	0.004
43	A	351	ASP	-1	-0.845	-0.930	1.970	-117.720	-110.967	9.149	-7.473	-8.429	-0.104
44	A	352	ARG	1	0.815	0.897	3.560	33.523	33.735	0.011	0.111	-0.333	0.000
45	A	353	GLU	-1	-0.818	-0.896	1.574	-64.543	-72.289	24.659	-11.373	-5.541	-0.106
46	A	354	LEU	0	-0.013	0.007	2.207	2.353	2.776	2.485	-0.446	-2.462	-0.003
47	A	355	VAL	0	0.018	0.001	4.951	3.764	3.831	-0.001	-0.004	-0.063	0.000
48	A	356	HIS	0	0.016	0.008	8.046	3.354	3.354	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.063	-0.016	5.866	2.218	2.218	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.065	0.040	7.583	2.261	2.261	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.035	-0.033	10.322	1.686	1.686	0.000	0.000	0.000	0.000
52	A	360	TRP	0	0.006	0.000	11.575	0.860	0.860	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.038	0.016	11.738	1.259	1.259	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.920	0.961	13.694	19.469	19.469	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.879	0.945	16.326	15.191	15.191	0.000	0.000	0.000	0.000
56	A	364	VAL	0	0.010	0.016	15.998	0.753	0.753	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.028	-0.034	18.822	0.154	0.154	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.009	0.016	21.579	-0.063	-0.063	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.017	0.010	12.684	0.007	0.007	0.000	0.000	0.000	0.000
60	A	368	VAL	0	-0.001	-0.013	17.590	-0.277	-0.277	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.960	-0.969	19.308	-11.559	-11.559	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.061	-0.006	17.370	0.316	0.316	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.057	-0.041	19.425	-0.233	-0.233	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.055	0.011	16.065	-0.403	-0.403	0.000	0.000	0.000	0.000
65	A	373	HIS	0	-0.011	0.007	14.805	-1.461	-1.461	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.822	-0.929	14.775	-15.553	-15.553	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.043	-0.031	13.608	-1.507	-1.507	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.019	0.012	9.594	-1.558	-1.558	0.000	0.000	0.000	0.000
69	A	377	HIS	0	-0.034	-0.003	9.934	-2.562	-2.562	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.033	-0.022	11.440	-0.848	-0.848	0.000	0.000	0.000	0.000
71	A	379	LEU	0	0.022	0.009	7.486	-0.991	-0.991	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.963	-0.997	6.413	-32.449	-32.449	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.101	-0.043	7.265	-1.419	-1.419	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.031	0.019	9.285	0.057	0.057	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.015	0.010	2.312	-13.975	-8.630	5.071	-2.446	-7.970	-0.020
76	A	384	LEU	0	0.003	0.002	2.313	-4.198	-1.034	2.453	-1.228	-4.389	0.000
77	A	385	GLU	-1	-0.815	-0.916	5.100	-16.045	-15.881	-0.001	-0.002	-0.161	0.000
78	A	386	ILE	0	-0.025	-0.003	6.793	1.924	1.924	0.000	0.000	0.000	0.000
79	A	387	LEU	0	0.000	0.004	2.710	-2.313	0.587	3.081	-1.427	-4.554	0.007
80	A	388	MET	0	-0.037	-0.007	2.502	-3.377	0.290	4.209	-2.035	-5.841	-0.010
81	A	389	ILE	0	-0.013	-0.012	3.666	1.685	1.770	0.008	0.115	-0.208	0.000
82	A	390	GLY	0	0.057	0.024	5.310	1.112	1.112	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.035	-0.003	2.091	-1.196	0.172	3.344	-1.330	-3.382	0.012
84	A	392	VAL	0	-0.036	-0.016	3.998	0.850	1.045	0.002	-0.055	-0.142	0.000
85	A	393	TRP	0	0.026	0.023	7.068	0.942	0.942	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.854	0.920	2.331	14.941	16.865	1.090	-1.203	-1.812	0.017
87	A	395	SER	0	-0.012	-0.004	7.083	0.343	0.343	0.000	0.000	0.000	0.000
88	A	396	MET	0	-0.018	0.014	9.701	0.385	0.385	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.942	-0.962	12.597	-10.899	-10.899	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.025	0.000	12.208	0.430	0.430	0.000	0.000	0.000	0.000
91	A	399	PRO	0	-0.015	-0.013	13.711	-0.336	-0.336	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.033	-0.012	12.826	0.128	0.128	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.906	0.943	10.614	12.256	12.256	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.018	0.003	4.483	-0.066	0.086	-0.001	-0.006	-0.146	0.000
95	A	403	LEU	0	-0.007	-0.011	8.177	-0.306	-0.306	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.007	0.006	2.424	-4.383	-1.280	1.840	-1.055	-3.888	0.010
97	A	405	ALA	0	0.064	0.029	4.946	-1.892	-1.804	-0.001	-0.006	-0.081	0.000
98	A	406	PRO	0	0.009	0.012	7.679	0.936	0.936	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.002	0.003	10.970	0.211	0.211	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.024	-0.018	7.402	-0.234	-0.234	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.016	0.021	9.253	-0.433	-0.433	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.053	-0.020	6.646	0.436	0.436	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.816	-0.913	9.341	-13.070	-13.070	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.851	0.863	8.360	12.399	12.399	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.023	-0.015	9.436	-0.338	-0.338	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.032	0.025	9.678	0.019	0.019	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.076	0.019	6.558	-1.013	-1.013	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.845	0.909	6.855	12.280	12.280	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.053	-0.020	8.703	0.390	0.390	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.024	-0.010	2.566	-1.414	-0.601	1.360	-0.544	-1.630	0.005
111	A	419	GLU	-1	-0.898	-0.939	4.476	-18.852	-18.495	0.000	-0.090	-0.267	0.000
112	A	420	GLY	0	0.092	0.039	2.402	-8.047	-5.754	1.378	-1.506	-2.165	-0.026
113	A	421	MET	0	-0.057	-0.001	2.200	-5.669	-1.693	2.078	-2.103	-3.951	0.005
114	A	422	VAL	0	-0.046	-0.024	3.075	2.207	1.600	0.063	0.970	-0.426	0.000
115	A	423	GLU	-1	-0.829	-0.922	5.883	-16.055	-16.055	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.010	0.004	2.313	-4.396	-1.568	5.478	-1.946	-6.359	0.014
117	A	425	PHE	0	0.013	-0.007	2.350	-0.959	0.058	1.272	-0.341	-1.948	0.001
118	A	426	ASP	-1	-0.762	-0.845	4.648	-13.098	-13.067	0.000	-0.008	-0.022	0.000
119	A	427	MET	0	-0.043	-0.003	6.594	0.621	0.621	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.067	0.023	2.706	-1.273	0.012	0.563	-0.265	-1.582	-0.002
121	A	429	LEU	0	-0.039	-0.007	6.806	0.489	0.489	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.024	-0.004	9.181	0.522	0.522	0.000	0.000	0.000	0.000
123	A	431	THR	0	-0.017	-0.020	9.254	0.452	0.452	0.000	0.000	0.000	0.000
124	A	432	SER	0	0.000	-0.010	9.409	0.433	0.433	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.071	-0.037	11.257	0.581	0.581	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.973	0.992	14.340	10.975	10.975	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.061	0.011	9.898	0.370	0.370	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.913	0.956	14.051	11.734	11.734	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.062	-0.023	16.628	0.372	0.372	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.084	-0.036	17.898	0.207	0.207	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.023	0.013	18.796	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.051	-0.013	13.033	0.145	0.145	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.030	0.009	16.858	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.053	0.010	15.390	-0.401	-0.401	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.880	-0.948	16.135	-11.249	-11.249	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.756	-0.864	17.520	-10.660	-10.660	0.000	0.000	0.000	0.000
137	A	445	PHE	0	0.000	0.000	8.790	-0.440	-0.440	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.033	0.017	13.255	-0.672	-0.672	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.036	-0.008	14.620	-0.280	-0.280	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.011	-0.009	13.534	-0.224	-0.224	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.844	0.908	8.822	18.121	18.121	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.017	0.000	12.084	-1.063	-1.063	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.017	-0.010	15.310	-0.184	-0.184	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.012	0.000	10.000	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.020	0.005	11.674	-0.589	-0.589	0.000	0.000	0.000	0.000
146	A	454	LEU	0	0.002	-0.003	13.913	-0.115	-0.115	0.000	0.000	0.000	0.000
147	A	455	ASN	0	-0.011	-0.012	16.983	0.754	0.754	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.073	-0.054	13.137	0.769	0.769	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.067	0.017	14.412	-0.046	-0.046	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.028	0.035	15.151	0.409	0.409	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.087	-0.055	18.586	0.777	0.777	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.004	-0.006	15.432	0.504	0.504	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.076	0.058	16.258	-0.191	-0.191	0.000	0.000	0.000	0.000
154	A	462	LEU	0	-0.054	-0.031	17.629	0.681	0.681	0.000	0.000	0.000	0.000
155	A	463	SER	0	0.006	0.005	21.165	0.792	0.792	0.000	0.000	0.000	0.000
156	A	464	SER	0	0.033	-0.001	23.698	0.023	0.023	0.000	0.000	0.000	0.000
157	A	465	THR	0	-0.036	-0.006	25.296	0.381	0.381	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.065	0.023	27.777	-0.095	-0.095	0.000	0.000	0.000	0.000
159	A	467	LYS	1	0.980	0.999	23.766	11.744	11.744	0.000	0.000	0.000	0.000
160	A	468	SER	0	0.015	0.009	23.501	-0.329	-0.329	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.039	-0.027	24.444	-0.167	-0.167	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.908	-0.958	27.058	-9.821	-9.821	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.755	-0.877	20.679	-13.204	-13.204	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.893	0.944	22.310	11.658	11.658	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.870	-0.915	23.853	-9.824	-9.824	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.034	-0.031	22.359	0.577	0.577	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.033	0.010	18.864	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	476	HIS	0	0.007	-0.002	22.493	-0.053	-0.053	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.878	0.949	25.090	10.333	10.333	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.052	-0.023	21.653	0.222	0.222	0.000	0.000	0.000	0.000
171	A	479	LEU	0	0.004	-0.005	19.468	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.874	-0.931	23.010	-9.965	-9.965	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.847	0.945	25.338	9.879	9.879	0.000	0.000	0.000	0.000
174	A	482	ILE	0	0.010	-0.002	18.964	0.136	0.136	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.023	-0.005	22.628	0.053	0.053	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.906	-0.958	23.977	-9.113	-9.113	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.079	-0.049	22.712	0.288	0.288	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.025	0.007	18.905	0.155	0.155	0.000	0.000	0.000	0.000
179	A	487	ILE	0	-0.006	0.000	22.886	0.249	0.249	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.084	-0.051	26.374	0.350	0.350	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.015	-0.009	21.124	0.216	0.216	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.041	-0.019	21.984	0.271	0.271	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.013	-0.005	26.194	0.219	0.219	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.929	0.973	28.028	8.881	8.881	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.043	-0.009	26.026	0.169	0.169	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.008	0.003	28.162	0.106	0.106	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.048	-0.011	25.687	0.118	0.118	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.029	0.003	30.192	0.070	0.070	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.082	0.022	31.248	-0.166	-0.166	0.000	0.000	0.000	0.000
190	A	498	GLN	0	0.011	-0.009	31.289	-0.127	-0.127	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.016	0.004	28.619	-0.187	-0.187	0.000	0.000	0.000	0.000
192	A	500	GLN	0	-0.021	-0.005	27.237	-0.365	-0.365	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.040	0.032	26.261	-0.137	-0.137	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.045	-0.016	26.282	-0.282	-0.282	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.777	0.849	19.855	9.820	9.820	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.050	0.026	21.697	-0.368	-0.368	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.007	0.003	21.409	-0.396	-0.396	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.058	-0.043	20.540	-0.418	-0.418	0.000	0.000	0.000	0.000
199	A	507	LEU	0	0.010	0.003	16.820	-0.348	-0.348	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.043	0.017	16.616	-0.557	-0.557	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.031	-0.012	17.445	-0.408	-0.408	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.045	-0.019	12.652	-0.233	-0.233	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.045	0.020	12.813	-0.548	-0.548	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.027	0.003	13.213	-0.761	-0.761	0.000	0.000	0.000	0.000
205	A	513	HIS	0	0.006	-0.005	12.023	-0.508	-0.508	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.003	0.001	7.719	-0.242	-0.242	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.942	0.991	8.485	16.827	16.827	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.060	-0.018	9.147	-0.907	-0.907	0.000	0.000	0.000	0.000
209	A	517	MET	0	0.004	-0.003	5.431	-0.396	-0.396	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.039	0.018	4.605	0.532	0.832	-0.001	-0.010	-0.290	0.000
211	A	519	ASN	0	0.025	0.000	5.423	-3.001	-3.001	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.949	0.976	6.245	15.156	15.156	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.018	-0.005	2.494	-1.846	-0.801	3.641	-2.203	-2.483	0.014
214	A	522	MET	0	-0.026	-0.036	2.689	-11.619	-11.651	0.887	1.277	-2.132	-0.017
215	A	523	GLU	-1	-0.959	-0.971	4.804	-19.775	-19.654	-0.001	-0.009	-0.111	0.000
216	A	524	HIS	0	-0.036	-0.014	2.938	-2.908	-0.114	1.707	-1.071	-3.430	0.007
217	A	525	LEU	0	0.000	-0.005	1.953	-9.628	-4.280	5.804	-2.282	-8.871	0.010
218	A	526	TYR	0	-0.033	0.000	4.162	-4.653	-4.017	0.002	-0.062	-0.577	0.000
219	A	527	SER	0	-0.004	-0.021	6.756	3.188	3.188	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.087	-0.013	2.222	-1.898	-4.402	10.126	-2.102	-5.519	-0.003
221	A	529	LYS	1	0.953	0.970	5.000	26.974	27.197	-0.001	-0.007	-0.215	0.000
222	A	530	CYS	0	-0.038	0.027	2.392	-7.590	-18.148	22.756	-4.789	-7.409	-0.003
223	A	531	LYS	1	0.976	0.988	1.733	61.062	59.279	9.332	-2.058	-5.491	-0.002
224	A	532	ASN	0	0.039	0.003	2.733	-8.668	-6.423	0.439	-1.171	-1.514	-0.017
225	A	533	VAL	0	-0.031	-0.006	5.411	3.611	3.611	0.000	0.000	0.000	0.000
226	A	534	VAL	0	0.000	-0.006	7.522	-1.622	-1.622	0.000	0.000	0.000	0.000
227	A	535	PRO	0	-0.015	0.010	6.879	-4.002	-4.002	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.045	0.016	2.559	-2.325	-1.173	0.736	-0.279	-1.609	-0.004
229	A	537	TYR	0	0.016	0.009	5.012	0.834	0.871	-0.001	-0.001	-0.035	0.000
230	A	538	ASP	-1	-0.817	-0.937	8.444	-22.079	-22.079	0.000	0.000	0.000	0.000
231	A	539	LEU	0	-0.047	-0.008	4.043	-0.282	-0.115	0.000	-0.019	-0.150	0.000
232	A	540	LEU	0	-0.037	-0.029	4.678	0.243	0.331	-0.001	-0.003	-0.085	0.000
233	A	541	LEU	0	-0.019	-0.009	7.992	1.978	1.978	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.972	-0.980	11.048	-18.514	-18.514	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.123	-0.047	5.765	0.364	0.364	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.988	-0.987	10.370	-17.274	-17.274	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #237(A:600:IOG)