FMO DATABASE

FMODB ID: PZ2VN

Calculation Name: 1ERE-C-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: estradiol

ligand 3-letter code: EST

PDB ID: 1ERE

Chain ID: C

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2018-02-16

Reference:

DOI:

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
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3149562.357176
FMO2-HF: Nuclear repulsion	3051425.126487
FMO2-HF: Total energy	-98137.230689
FMO2-MP2: Total energy	-98414.30071

3D Structure

Snapshot

Ligand structure

EST

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.
-111.558	-109.249	107.507	-50.403	-59.415	0.151

Interactive mode: IFIE and PIEDA for fragment #237(C:600:EST)

Summations of interaction energy for fragment #237(C:600:EST)

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.
-111.558	-109.249	107.507	-50.403	-59.415	-0.151

Interaction energy analysis for fragmet #237(C:600:EST)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.152 / q_NPA : -0.159

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	C	309	SER	1	0.869	0.919	30.104	-0.074	-0.074	0.000	0.000	0.000	0.000
2	C	310	LEU	0	0.086	0.040	25.617	-0.002	-0.002	0.000	0.000	0.000	0.000
3	C	311	THR	0	0.037	0.016	29.502	0.007	0.007	0.000	0.000	0.000	0.000
4	C	312	ALA	0	0.040	0.022	27.044	0.003	0.003	0.000	0.000	0.000	0.000
5	C	313	ASP	-1	-0.761	-0.887	25.950	0.147	0.147	0.000	0.000	0.000	0.000
6	C	314	GLN	0	0.032	0.020	25.993	0.004	0.004	0.000	0.000	0.000	0.000
7	C	315	MET	0	-0.030	0.004	21.449	-0.010	-0.010	0.000	0.000	0.000	0.000
8	C	316	VAL	0	0.061	0.024	21.084	0.008	0.008	0.000	0.000	0.000	0.000
9	C	317	SER	0	0.024	0.008	20.743	0.011	0.011	0.000	0.000	0.000	0.000
10	C	318	ALA	0	-0.011	-0.002	21.117	-0.005	-0.005	0.000	0.000	0.000	0.000
11	C	319	LEU	0	-0.034	-0.027	17.279	-0.013	-0.013	0.000	0.000	0.000	0.000
12	C	320	LEU	0	-0.028	-0.029	16.743	0.012	0.012	0.000	0.000	0.000	0.000
13	C	321	ASP	-1	-0.909	-0.943	17.177	0.069	0.069	0.000	0.000	0.000	0.000
14	C	322	ALA	0	-0.158	-0.069	16.065	-0.034	-0.034	0.000	0.000	0.000	0.000
15	C	323	GLU	-1	-0.897	-0.945	11.553	0.457	0.457	0.000	0.000	0.000	0.000
16	C	324	PRO	0	-0.015	0.006	8.833	-0.064	-0.064	0.000	0.000	0.000	0.000
17	C	325	PRO	0	-0.007	0.007	10.370	0.102	0.102	0.000	0.000	0.000	0.000
18	C	326	ILE	0	0.010	-0.002	7.974	-0.111	-0.111	0.000	0.000	0.000	0.000
19	C	327	LEU	0	-0.037	-0.018	6.380	0.124	0.124	0.000	0.000	0.000	0.000
20	C	328	TYR	0	0.007	-0.006	8.182	0.289	0.289	0.000	0.000	0.000	0.000
21	C	329	SER	0	0.030	0.021	8.349	-0.274	-0.274	0.000	0.000	0.000	0.000
22	C	330	GLU	-1	-0.837	-0.926	8.720	-1.236	-1.236	0.000	0.000	0.000	0.000
23	C	331	TYR	0	-0.030	-0.028	11.845	0.083	0.083	0.000	0.000	0.000	0.000
24	C	332	ASP	-1	-0.736	-0.838	12.082	-0.288	-0.288	0.000	0.000	0.000	0.000
25	C	333	PRO	0	-0.030	0.010	13.989	0.054	0.054	0.000	0.000	0.000	0.000
26	C	334	THR	0	0.049	0.013	11.764	0.050	0.050	0.000	0.000	0.000	0.000
27	C	335	ARG	1	0.820	0.891	14.143	0.067	0.067	0.000	0.000	0.000	0.000
28	C	336	PRO	0	-0.047	-0.020	17.294	0.014	0.014	0.000	0.000	0.000	0.000
29	C	337	PHE	0	0.037	0.024	10.006	-0.004	-0.004	0.000	0.000	0.000	0.000
30	C	338	SER	0	0.004	0.001	12.467	0.000	0.000	0.000	0.000	0.000	0.000
31	C	339	GLU	-1	-0.789	-0.898	8.683	-0.629	-0.629	0.000	0.000	0.000	0.000
32	C	340	ALA	0	0.026	0.000	8.656	0.006	0.006	0.000	0.000	0.000	0.000
33	C	341	SER	0	-0.089	-0.065	9.683	0.003	0.003	0.000	0.000	0.000	0.000
34	C	342	MET	0	0.004	0.006	6.188	0.021	0.021	0.000	0.000	0.000	0.000
35	C	343	MET	0	0.011	0.005	2.838	-3.970	-1.546	0.458	-0.922	-1.959	0.010
36	C	344	GLY	0	0.026	0.024	5.178	-0.282	-0.174	-0.001	-0.001	-0.106	0.000
37	C	345	LEU	0	-0.003	-0.008	6.919	-0.286	-0.286	0.000	0.000	0.000	0.000
38	C	346	LEU	0	-0.023	-0.002	2.516	-3.357	-0.713	0.880	-0.560	-2.964	0.000
39	C	347	THR	0	0.039	0.010	2.565	-8.034	-4.307	1.156	-1.770	-3.113	-0.023
40	C	348	ASN	0	-0.028	-0.023	3.943	-0.329	-0.158	0.001	-0.007	-0.166	0.000
41	C	349	LEU	0	-0.042	-0.020	2.898	-0.718	0.578	0.139	-0.312	-1.123	0.001
42	C	350	ALA	0	0.027	0.008	2.304	-3.125	-1.219	2.209	-1.204	-2.911	0.000
43	C	351	ASP	-1	-0.867	-0.950	3.395	0.009	0.086	0.068	0.133	-0.278	0.001
44	C	352	ARG	1	0.858	0.915	6.369	2.128	2.128	0.000	0.000	0.000	0.000
45	C	353	GLU	-1	-0.835	-0.877	1.314	-36.012	-68.739	67.274	-30.571	-3.976	-0.132
46	C	354	LEU	0	0.032	0.033	5.885	0.876	0.876	0.000	0.000	0.000	0.000
47	C	355	VAL	0	0.024	0.022	8.222	0.354	0.354	0.000	0.000	0.000	0.000
48	C	356	HIS	0	-0.058	-0.041	8.569	0.301	0.301	0.000	0.000	0.000	0.000
49	C	357	MET	0	-0.034	-0.004	6.924	0.203	0.203	0.000	0.000	0.000	0.000
50	C	358	ILE	0	0.070	0.037	9.866	0.159	0.159	0.000	0.000	0.000	0.000
51	C	359	ASN	0	-0.060	-0.031	13.204	0.125	0.125	0.000	0.000	0.000	0.000
52	C	360	TRP	0	-0.018	-0.014	11.782	0.083	0.083	0.000	0.000	0.000	0.000
53	C	361	ALA	0	0.052	0.020	13.634	0.051	0.051	0.000	0.000	0.000	0.000
54	C	362	LYS	1	0.837	0.928	15.212	0.087	0.087	0.000	0.000	0.000	0.000
55	C	363	ARG	1	0.895	0.948	16.734	0.035	0.035	0.000	0.000	0.000	0.000
56	C	364	VAL	0	0.000	0.019	15.880	0.021	0.021	0.000	0.000	0.000	0.000
57	C	365	PRO	0	-0.043	-0.041	18.868	-0.013	-0.013	0.000	0.000	0.000	0.000
58	C	366	GLY	0	0.014	0.011	22.407	0.016	0.016	0.000	0.000	0.000	0.000
59	C	367	PHE	0	0.029	0.014	17.743	-0.008	-0.008	0.000	0.000	0.000	0.000
60	C	368	VAL	0	-0.011	-0.022	21.576	-0.013	-0.013	0.000	0.000	0.000	0.000
61	C	369	ASP	-1	-0.918	-0.948	23.466	0.035	0.035	0.000	0.000	0.000	0.000
62	C	370	LEU	0	-0.030	0.006	22.116	0.002	0.002	0.000	0.000	0.000	0.000
63	C	371	THR	0	-0.072	-0.040	25.624	-0.016	-0.016	0.000	0.000	0.000	0.000
64	C	372	LEU	0	-0.011	-0.023	23.815	0.001	0.001	0.000	0.000	0.000	0.000
65	C	373	HIS	0	0.002	-0.005	22.633	-0.005	-0.005	0.000	0.000	0.000	0.000
66	C	374	ASP	-1	-0.743	-0.861	21.337	0.021	0.021	0.000	0.000	0.000	0.000
67	C	375	GLN	0	-0.070	-0.041	19.691	-0.004	-0.004	0.000	0.000	0.000	0.000
68	C	376	VAL	0	0.016	0.005	17.322	0.008	0.008	0.000	0.000	0.000	0.000
69	C	377	HIS	0	0.045	0.046	16.553	0.000	0.000	0.000	0.000	0.000	0.000
70	C	378	LEU	0	-0.056	-0.033	16.068	0.018	0.018	0.000	0.000	0.000	0.000
71	C	379	LEU	0	-0.041	-0.024	12.555	0.040	0.040	0.000	0.000	0.000	0.000
72	C	380	GLU	-1	-0.883	-0.952	12.326	-0.002	-0.002	0.000	0.000	0.000	0.000
73	C	381	CYS	0	-0.083	-0.048	11.509	0.033	0.033	0.000	0.000	0.000	0.000
74	C	382	ALA	0	0.007	0.002	11.299	0.038	0.038	0.000	0.000	0.000	0.000
75	C	383	TRP	0	0.024	0.012	3.915	-0.289	0.160	0.002	-0.034	-0.416	0.000
76	C	384	LEU	0	0.055	0.034	2.364	-1.993	-0.004	1.114	-0.439	-2.665	-0.003
77	C	385	GLU	-1	-0.847	-0.921	5.002	0.820	0.938	-0.001	-0.002	-0.114	0.000
78	C	386	ILE	0	-0.031	-0.015	6.874	0.300	0.300	0.000	0.000	0.000	0.000
79	C	387	LEU	0	0.001	0.002	2.546	-3.859	-0.258	2.230	-1.520	-4.311	0.011
80	C	388	MET	0	-0.066	-0.022	2.161	-2.591	0.972	2.257	-1.351	-4.470	-0.008
81	C	389	ILE	0	-0.016	-0.005	3.815	0.031	0.215	0.004	0.024	-0.212	0.000
82	C	390	GLY	0	0.027	0.009	5.536	-0.266	-0.266	0.000	0.000	0.000	0.000
83	C	391	LEU	0	0.009	0.021	2.123	-1.998	-1.718	4.029	-1.007	-3.302	0.001
84	C	392	VAL	0	-0.004	-0.009	4.428	-1.075	-0.948	0.000	-0.024	-0.104	0.000
85	C	393	TRP	0	-0.024	-0.020	7.360	-0.332	-0.332	0.000	0.000	0.000	0.000
86	C	394	ARG	1	0.871	0.948	2.202	-9.497	-7.569	1.899	-1.609	-2.218	0.019
87	C	395	SER	0	-0.029	-0.007	7.476	-0.209	-0.209	0.000	0.000	0.000	0.000
88	C	396	MET	0	-0.006	0.020	9.894	-0.150	-0.150	0.000	0.000	0.000	0.000
89	C	397	GLU	-1	-0.914	-0.936	12.879	0.630	0.630	0.000	0.000	0.000	0.000
90	C	398	HIS	0	-0.058	-0.026	12.567	-0.133	-0.133	0.000	0.000	0.000	0.000
91	C	399	PRO	0	0.022	-0.011	13.131	0.087	0.087	0.000	0.000	0.000	0.000
92	C	400	GLY	0	-0.063	-0.026	13.789	-0.047	-0.047	0.000	0.000	0.000	0.000
93	C	401	LYS	1	0.878	0.934	11.364	-0.583	-0.583	0.000	0.000	0.000	0.000
94	C	402	LEU	0	0.045	0.020	5.034	0.033	0.033	0.000	0.000	0.000	0.000
95	C	403	LEU	0	-0.032	-0.011	8.074	-0.138	-0.138	0.000	0.000	0.000	0.000
96	C	404	PHE	0	0.019	0.006	2.564	-5.469	-1.283	2.223	-1.277	-5.132	0.014
97	C	405	ALA	0	0.045	0.018	4.966	-0.660	-0.589	-0.001	-0.005	-0.064	0.000
98	C	406	PRO	0	0.011	0.011	7.631	0.197	0.197	0.000	0.000	0.000	0.000
99	C	407	ASN	0	-0.016	-0.016	10.853	0.020	0.020	0.000	0.000	0.000	0.000
100	C	408	LEU	0	-0.004	-0.004	7.059	-0.083	-0.083	0.000	0.000	0.000	0.000
101	C	409	LEU	0	-0.030	-0.002	9.427	0.275	0.275	0.000	0.000	0.000	0.000
102	C	410	LEU	0	-0.003	0.015	6.739	-0.189	-0.189	0.000	0.000	0.000	0.000
103	C	411	ASP	-1	-0.818	-0.928	10.204	0.549	0.549	0.000	0.000	0.000	0.000
104	C	412	ARG	1	0.892	0.924	10.355	-0.365	-0.365	0.000	0.000	0.000	0.000
105	C	413	ASN	0	-0.088	-0.056	11.046	-0.106	-0.106	0.000	0.000	0.000	0.000
106	C	414	GLN	0	0.051	0.009	10.687	-0.023	-0.023	0.000	0.000	0.000	0.000
107	C	415	GLY	0	0.069	0.046	7.958	-0.065	-0.065	0.000	0.000	0.000	0.000
108	C	416	LYS	1	0.844	0.908	8.506	-0.290	-0.290	0.000	0.000	0.000	0.000
109	C	417	CYS	0	-0.073	-0.017	10.081	-0.037	-0.037	0.000	0.000	0.000	0.000
110	C	418	VAL	0	0.001	0.012	5.016	-0.032	-0.032	0.000	0.000	0.000	0.000
111	C	419	GLU	-1	-0.820	-0.909	7.965	-0.661	-0.661	0.000	0.000	0.000	0.000
112	C	420	GLY	0	0.001	-0.004	6.783	-0.556	-0.556	0.000	0.000	0.000	0.000
113	C	421	MET	0	0.001	0.010	3.281	-1.721	-0.353	0.618	-0.361	-1.625	-0.001
114	C	422	VAL	0	-0.036	-0.016	5.146	0.553	0.617	-0.001	0.000	-0.064	0.000
115	C	423	GLU	-1	-0.830	-0.921	8.103	-0.117	-0.117	0.000	0.000	0.000	0.000
116	C	424	ILE	0	0.021	0.016	2.101	-1.014	-0.290	2.186	-0.550	-2.360	0.002
117	C	425	PHE	0	0.032	-0.010	3.862	-0.070	0.406	0.002	-0.046	-0.431	0.000
118	C	426	ASP	-1	-0.815	-0.873	6.903	0.508	0.508	0.000	0.000	0.000	0.000
119	C	427	MET	0	-0.062	-0.022	6.819	0.019	0.019	0.000	0.000	0.000	0.000
120	C	428	LEU	0	0.073	0.028	2.627	-0.999	-0.060	0.308	-0.187	-1.060	0.001
121	C	429	LEU	0	-0.008	-0.004	7.231	-0.101	-0.101	0.000	0.000	0.000	0.000
122	C	430	ALA	0	-0.027	-0.003	9.988	-0.092	-0.092	0.000	0.000	0.000	0.000
123	C	431	THR	0	-0.013	-0.021	9.290	-0.129	-0.129	0.000	0.000	0.000	0.000
124	C	432	SER	0	-0.005	0.009	9.117	-0.137	-0.137	0.000	0.000	0.000	0.000
125	C	433	SER	0	-0.028	-0.029	10.980	-0.128	-0.128	0.000	0.000	0.000	0.000
126	C	434	ARG	1	0.934	0.970	14.268	-0.498	-0.498	0.000	0.000	0.000	0.000
127	C	435	PHE	0	0.076	0.004	10.514	-0.085	-0.085	0.000	0.000	0.000	0.000
128	C	436	ARG	1	0.908	0.949	13.677	-0.756	-0.756	0.000	0.000	0.000	0.000
129	C	437	MET	0	-0.079	-0.041	16.881	-0.075	-0.075	0.000	0.000	0.000	0.000
130	C	438	MET	0	-0.104	-0.032	18.545	-0.038	-0.038	0.000	0.000	0.000	0.000
131	C	439	ASN	0	0.021	0.020	19.328	0.002	0.002	0.000	0.000	0.000	0.000
132	C	440	LEU	0	-0.038	-0.009	13.761	-0.037	-0.037	0.000	0.000	0.000	0.000
133	C	441	GLN	0	0.040	0.010	17.301	0.008	0.008	0.000	0.000	0.000	0.000
134	C	442	GLY	0	0.067	0.028	15.962	0.043	0.043	0.000	0.000	0.000	0.000
135	C	443	GLU	-1	-0.881	-0.960	16.710	0.310	0.310	0.000	0.000	0.000	0.000
136	C	444	GLU	-1	-0.749	-0.821	18.069	0.367	0.367	0.000	0.000	0.000	0.000
137	C	445	PHE	0	-0.006	-0.003	9.097	0.019	0.019	0.000	0.000	0.000	0.000
138	C	446	VAL	0	0.027	0.009	13.808	0.037	0.037	0.000	0.000	0.000	0.000
139	C	447	CYS	0	-0.032	-0.011	15.299	-0.045	-0.045	0.000	0.000	0.000	0.000
140	C	448	LEU	0	-0.012	-0.012	13.983	-0.021	-0.021	0.000	0.000	0.000	0.000
141	C	449	LYS	1	0.915	0.980	9.466	-0.618	-0.618	0.000	0.000	0.000	0.000
142	C	450	SER	0	0.040	0.017	12.653	-0.047	-0.047	0.000	0.000	0.000	0.000
143	C	451	ILE	0	-0.049	-0.023	15.781	-0.035	-0.035	0.000	0.000	0.000	0.000
144	C	452	ILE	0	-0.030	-0.017	10.621	-0.031	-0.031	0.000	0.000	0.000	0.000
145	C	453	LEU	0	-0.006	0.011	13.860	-0.035	-0.035	0.000	0.000	0.000	0.000
146	C	454	LEU	0	0.000	-0.012	14.746	-0.047	-0.047	0.000	0.000	0.000	0.000
147	C	455	ASN	0	-0.023	-0.026	17.116	-0.057	-0.057	0.000	0.000	0.000	0.000
148	C	456	SER	0	-0.080	-0.052	12.955	-0.024	-0.024	0.000	0.000	0.000	0.000
149	C	457	GLY	0	0.049	0.010	16.129	-0.022	-0.022	0.000	0.000	0.000	0.000
150	C	458	VAL	0	0.038	0.048	17.993	-0.025	-0.025	0.000	0.000	0.000	0.000
151	C	459	TYR	0	-0.086	-0.054	20.742	-0.024	-0.024	0.000	0.000	0.000	0.000
152	C	460	THR	0	-0.062	-0.049	18.094	-0.007	-0.007	0.000	0.000	0.000	0.000
153	C	461	PHE	0	0.013	0.013	21.314	-0.006	-0.006	0.000	0.000	0.000	0.000
154	C	462	LEU	0	0.036	0.036	23.238	-0.009	-0.009	0.000	0.000	0.000	0.000
155	C	463	SER	0	-0.002	0.006	25.511	0.004	0.004	0.000	0.000	0.000	0.000
156	C	464	SER	0	-0.104	-0.066	28.041	-0.005	-0.005	0.000	0.000	0.000	0.000
157	C	465	THR	0	0.030	0.014	30.623	0.005	0.005	0.000	0.000	0.000	0.000
158	C	466	LEU	0	0.035	0.001	32.469	0.003	0.003	0.000	0.000	0.000	0.000
159	C	467	LYS	1	1.032	1.024	30.594	0.004	0.004	0.000	0.000	0.000	0.000
160	C	468	SER	0	0.058	0.032	28.099	0.002	0.002	0.000	0.000	0.000	0.000
161	C	469	LEU	0	-0.051	-0.012	29.027	0.008	0.008	0.000	0.000	0.000	0.000
162	C	470	GLU	-1	-0.879	-0.937	31.295	0.030	0.030	0.000	0.000	0.000	0.000
163	C	471	GLU	-1	-0.793	-0.918	26.230	0.035	0.035	0.000	0.000	0.000	0.000
164	C	472	LYS	1	0.869	0.935	25.361	-0.053	-0.053	0.000	0.000	0.000	0.000
165	C	473	ASP	-1	-0.909	-0.951	27.211	0.072	0.072	0.000	0.000	0.000	0.000
166	C	474	HIS	0	-0.092	-0.029	26.074	0.011	0.011	0.000	0.000	0.000	0.000
167	C	475	ILE	0	0.041	0.015	21.989	0.009	0.009	0.000	0.000	0.000	0.000
168	C	476	HIS	0	0.018	-0.002	24.584	0.022	0.022	0.000	0.000	0.000	0.000
169	C	477	ARG	1	0.924	0.965	26.396	-0.065	-0.065	0.000	0.000	0.000	0.000
170	C	478	VAL	0	-0.030	-0.012	22.821	0.005	0.005	0.000	0.000	0.000	0.000
171	C	479	LEU	0	0.010	0.005	20.042	0.018	0.018	0.000	0.000	0.000	0.000
172	C	480	ASP	-1	-0.893	-0.925	23.603	0.145	0.145	0.000	0.000	0.000	0.000
173	C	481	LYS	1	0.887	0.960	25.838	-0.120	-0.120	0.000	0.000	0.000	0.000
174	C	482	ILE	0	0.013	-0.005	19.709	0.006	0.006	0.000	0.000	0.000	0.000
175	C	483	THR	0	-0.008	-0.006	23.161	0.024	0.024	0.000	0.000	0.000	0.000
176	C	484	ASP	-1	-0.934	-0.974	24.468	0.141	0.141	0.000	0.000	0.000	0.000
177	C	485	THR	0	-0.131	-0.084	23.306	-0.007	-0.007	0.000	0.000	0.000	0.000
178	C	486	LEU	0	0.042	0.017	19.700	0.003	0.003	0.000	0.000	0.000	0.000
179	C	487	ILE	0	0.008	0.013	23.595	0.002	0.002	0.000	0.000	0.000	0.000
180	C	488	HIS	0	-0.072	-0.039	26.974	-0.007	-0.007	0.000	0.000	0.000	0.000
181	C	489	LEU	0	-0.014	-0.007	21.869	-0.006	-0.006	0.000	0.000	0.000	0.000
182	C	490	MET	0	-0.014	-0.006	22.842	-0.009	-0.009	0.000	0.000	0.000	0.000
183	C	491	ALA	0	-0.016	-0.001	26.811	-0.006	-0.006	0.000	0.000	0.000	0.000
184	C	492	LYS	1	0.872	0.959	28.689	-0.152	-0.152	0.000	0.000	0.000	0.000
185	C	493	ALA	0	-0.040	-0.019	26.867	-0.005	-0.005	0.000	0.000	0.000	0.000
186	C	494	GLY	0	-0.026	-0.012	28.993	-0.001	-0.001	0.000	0.000	0.000	0.000
187	C	495	LEU	0	-0.020	-0.011	26.192	0.003	0.003	0.000	0.000	0.000	0.000
188	C	496	THR	0	-0.008	-0.002	30.893	-0.006	-0.006	0.000	0.000	0.000	0.000
189	C	497	LEU	0	0.075	0.018	31.880	0.008	0.008	0.000	0.000	0.000	0.000
190	C	498	GLN	0	0.012	0.011	32.230	0.000	0.000	0.000	0.000	0.000	0.000
191	C	499	GLN	0	-0.020	-0.022	29.317	0.008	0.008	0.000	0.000	0.000	0.000
192	C	500	GLN	0	-0.010	-0.002	27.755	0.014	0.014	0.000	0.000	0.000	0.000
193	C	501	HIS	0	0.082	0.035	26.906	0.007	0.007	0.000	0.000	0.000	0.000
194	C	502	GLN	0	-0.085	-0.041	26.927	-0.002	-0.002	0.000	0.000	0.000	0.000
195	C	503	ARG	1	0.781	0.832	20.377	-0.334	-0.334	0.000	0.000	0.000	0.000
196	C	504	LEU	0	0.046	0.034	22.264	0.029	0.029	0.000	0.000	0.000	0.000
197	C	505	ALA	0	0.035	0.022	21.839	0.022	0.022	0.000	0.000	0.000	0.000
198	C	506	GLN	0	-0.074	-0.051	21.221	0.034	0.034	0.000	0.000	0.000	0.000
199	C	507	LEU	0	-0.020	-0.010	17.365	0.037	0.037	0.000	0.000	0.000	0.000
200	C	508	LEU	0	0.053	0.019	16.989	0.048	0.048	0.000	0.000	0.000	0.000
201	C	509	LEU	0	-0.019	-0.016	17.506	0.012	0.012	0.000	0.000	0.000	0.000
202	C	510	ILE	0	-0.054	-0.019	12.766	0.007	0.007	0.000	0.000	0.000	0.000
203	C	511	LEU	0	0.041	0.019	12.998	0.064	0.064	0.000	0.000	0.000	0.000
204	C	512	SER	0	0.012	0.018	13.046	0.004	0.004	0.000	0.000	0.000	0.000
205	C	513	HIS	0	-0.015	-0.004	12.199	-0.015	-0.015	0.000	0.000	0.000	0.000
206	C	514	ILE	0	0.022	0.019	7.943	0.034	0.034	0.000	0.000	0.000	0.000
207	C	515	ARG	1	0.956	0.984	9.034	-0.269	-0.269	0.000	0.000	0.000	0.000
208	C	516	HIS	0	-0.052	-0.027	9.893	-0.121	-0.121	0.000	0.000	0.000	0.000
209	C	517	MET	0	-0.020	-0.029	6.282	-0.015	-0.015	0.000	0.000	0.000	0.000
210	C	518	SER	0	0.055	0.029	5.380	-0.073	-0.073	0.000	0.000	0.000	0.000
211	C	519	ASN	0	0.021	0.016	5.997	-0.211	-0.211	0.000	0.000	0.000	0.000
212	C	520	LYS	1	0.878	0.940	6.405	0.012	0.012	0.000	0.000	0.000	0.000
213	C	521	GLY	0	0.026	0.008	2.659	-1.147	-0.452	0.533	-0.456	-0.773	0.001
214	C	522	MET	0	0.047	0.018	3.171	-2.643	-0.919	0.111	-0.656	-1.179	-0.009
215	C	523	GLU	-1	-0.957	-0.969	5.083	-0.436	-0.343	-0.001	-0.003	-0.089	0.000
216	C	524	HIS	0	-0.020	0.013	1.890	-16.384	-19.583	13.721	-4.712	-5.810	-0.046
217	C	525	LEU	0	0.033	0.015	2.477	-4.346	-1.082	3.850	-1.795	-5.318	0.007
218	C	526	TYR	0	0.050	0.032	3.153	-0.034	-0.528	0.239	0.879	-0.625	0.003
219	C	527	SER	0	-0.012	-0.009	6.251	-0.065	-0.065	0.000	0.000	0.000	0.000
220	C	528	MET	0	-0.013	-0.015	3.642	0.263	0.550	0.001	-0.044	-0.245	0.000
221	C	529	LYS	1	0.998	0.988	6.091	0.140	0.140	0.000	0.000	0.000	0.000
222	C	530	CYS	0	-0.093	-0.034	8.362	-0.047	-0.047	0.000	0.000	0.000	0.000
223	C	531	LYS	1	0.786	0.889	8.375	0.665	0.665	0.000	0.000	0.000	0.000
224	C	532	ASN	0	-0.069	-0.026	11.075	0.021	0.021	0.000	0.000	0.000	0.000
225	C	533	VAL	0	0.007	0.005	8.167	-0.023	-0.023	0.000	0.000	0.000	0.000
226	C	534	VAL	0	-0.054	-0.024	5.582	0.008	0.008	0.000	0.000	0.000	0.000
227	C	535	PRO	0	0.001	-0.001	7.504	-0.043	-0.043	0.000	0.000	0.000	0.000
228	C	536	LEU	0	-0.013	-0.015	9.487	0.054	0.054	0.000	0.000	0.000	0.000
229	C	537	TYR	0	-0.045	0.000	7.734	-0.077	-0.077	0.000	0.000	0.000	0.000
230	C	538	ASP	-1	-0.831	-0.926	10.790	-0.261	-0.261	0.000	0.000	0.000	0.000
231	C	539	LEU	0	-0.010	0.010	11.240	0.054	0.054	0.000	0.000	0.000	0.000
232	C	540	LEU	0	-0.008	-0.013	4.308	-0.204	0.042	0.000	-0.014	-0.232	0.000
233	C	541	LEU	0	-0.093	-0.056	8.148	0.200	0.200	0.000	0.000	0.000	0.000
234	C	542	GLU	-1	-0.972	-0.959	9.881	-0.188	-0.188	0.000	0.000	0.000	0.000
235	C	543	MET	0	-0.042	-0.029	8.547	0.054	0.054	0.000	0.000	0.000	0.000
236	C	544	LEU	-1	-0.963	-0.980	6.245	0.152	0.152	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #237(C:600:EST)