FMO DATABASE

FMODB ID: XR188

Calculation Name: 1ERE-B-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: estradiol

ligand 3-letter code: EST

PDB ID: 1ERE

Chain ID: B

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	-3148959.063698
FMO2-HF: Nuclear repulsion	3050821.792765
FMO2-HF: Total energy	-98137.270934
FMO2-MP2: Total energy	-98414.479218

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.
-112.156	-115.608	115.268	-52.532	-59.293	0.152

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

Summations of interaction energy for fragment #237(B: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.
-112.156	-115.608	115.268	-52.532	-59.293	-0.152

Interaction energy analysis for fragmet #237(B: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 : -0.174

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

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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	B	309	SER	1	0.875	0.920	30.086	-0.047	-0.047	0.000	0.000	0.000	0.000
2	B	310	LEU	0	0.085	0.045	25.610	-0.001	-0.001	0.000	0.000	0.000	0.000
3	B	311	THR	0	0.036	0.018	29.477	0.006	0.006	0.000	0.000	0.000	0.000
4	B	312	ALA	0	0.048	0.028	27.026	0.001	0.001	0.000	0.000	0.000	0.000
5	B	313	ASP	-1	-0.778	-0.892	25.986	0.123	0.123	0.000	0.000	0.000	0.000
6	B	314	GLN	0	0.033	0.013	26.022	0.002	0.002	0.000	0.000	0.000	0.000
7	B	315	MET	0	-0.037	0.000	21.513	-0.009	-0.009	0.000	0.000	0.000	0.000
8	B	316	VAL	0	0.068	0.026	21.119	0.004	0.004	0.000	0.000	0.000	0.000
9	B	317	SER	0	0.026	0.009	20.797	0.010	0.010	0.000	0.000	0.000	0.000
10	B	318	ALA	0	-0.013	-0.001	21.109	-0.007	-0.007	0.000	0.000	0.000	0.000
11	B	319	LEU	0	-0.040	-0.026	17.428	-0.015	-0.015	0.000	0.000	0.000	0.000
12	B	320	LEU	0	-0.030	-0.033	16.788	0.005	0.005	0.000	0.000	0.000	0.000
13	B	321	ASP	-1	-0.903	-0.944	17.111	0.036	0.036	0.000	0.000	0.000	0.000
14	B	322	ALA	0	-0.160	-0.069	16.058	-0.035	-0.035	0.000	0.000	0.000	0.000
15	B	323	GLU	-1	-0.892	-0.939	11.487	0.364	0.364	0.000	0.000	0.000	0.000
16	B	324	PRO	0	-0.009	0.009	8.817	-0.058	-0.058	0.000	0.000	0.000	0.000
17	B	325	PRO	0	-0.018	-0.002	10.385	0.108	0.108	0.000	0.000	0.000	0.000
18	B	326	ILE	0	0.015	0.003	7.989	-0.125	-0.125	0.000	0.000	0.000	0.000
19	B	327	LEU	0	-0.045	-0.022	6.486	0.140	0.140	0.000	0.000	0.000	0.000
20	B	328	TYR	0	0.008	-0.008	8.256	0.286	0.286	0.000	0.000	0.000	0.000
21	B	329	SER	0	-0.004	-0.007	8.474	-0.335	-0.335	0.000	0.000	0.000	0.000
22	B	330	GLU	-1	-0.816	-0.905	9.249	-0.995	-0.995	0.000	0.000	0.000	0.000
23	B	331	TYR	0	-0.047	-0.026	11.882	0.083	0.083	0.000	0.000	0.000	0.000
24	B	332	ASP	-1	-0.759	-0.846	12.221	-0.172	-0.172	0.000	0.000	0.000	0.000
25	B	333	PRO	0	-0.002	-0.015	14.152	0.055	0.055	0.000	0.000	0.000	0.000
26	B	334	THR	0	0.054	0.046	14.199	0.035	0.035	0.000	0.000	0.000	0.000
27	B	335	ARG	1	0.811	0.888	16.268	-0.026	-0.026	0.000	0.000	0.000	0.000
28	B	336	PRO	0	-0.013	0.005	17.112	0.020	0.020	0.000	0.000	0.000	0.000
29	B	337	PHE	0	0.054	0.018	11.569	-0.007	-0.007	0.000	0.000	0.000	0.000
30	B	338	SER	0	0.031	0.019	12.329	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	339	GLU	-1	-0.730	-0.858	8.654	-0.422	-0.422	0.000	0.000	0.000	0.000
32	B	340	ALA	0	0.028	-0.002	8.682	0.049	0.049	0.000	0.000	0.000	0.000
33	B	341	SER	0	-0.080	-0.063	9.637	0.011	0.011	0.000	0.000	0.000	0.000
34	B	342	MET	0	0.003	0.007	6.135	0.004	0.004	0.000	0.000	0.000	0.000
35	B	343	MET	0	0.019	0.009	2.792	-4.029	-1.663	0.555	-0.908	-2.014	0.010
36	B	344	GLY	0	0.025	0.017	5.208	-0.245	-0.245	0.000	0.000	0.000	0.000
37	B	345	LEU	0	0.003	0.001	6.982	-0.327	-0.327	0.000	0.000	0.000	0.000
38	B	346	LEU	0	-0.030	-0.009	2.514	-3.389	-0.737	0.969	-0.570	-3.050	0.000
39	B	347	THR	0	0.048	0.014	2.555	-8.256	-4.550	1.176	-1.790	-3.092	-0.024
40	B	348	ASN	0	-0.035	-0.024	4.001	-0.505	-0.337	0.001	-0.011	-0.158	0.000
41	B	349	LEU	0	-0.048	-0.026	2.892	-0.789	0.532	0.142	-0.322	-1.141	0.001
42	B	350	ALA	0	0.024	0.007	2.379	-3.205	-1.139	1.649	-1.084	-2.631	0.000
43	B	351	ASP	-1	-0.870	-0.948	3.423	-0.122	-0.023	0.057	0.105	-0.262	0.001
44	B	352	ARG	1	0.883	0.932	6.374	2.098	2.098	0.000	0.000	0.000	0.000
45	B	353	GLU	-1	-0.835	-0.877	1.319	-35.706	-67.133	64.492	-29.136	-3.930	-0.129
46	B	354	LEU	0	0.024	0.022	5.900	0.858	0.858	0.000	0.000	0.000	0.000
47	B	355	VAL	0	0.027	0.025	8.236	0.374	0.374	0.000	0.000	0.000	0.000
48	B	356	HIS	0	-0.052	-0.037	8.554	0.313	0.313	0.000	0.000	0.000	0.000
49	B	357	MET	0	-0.035	-0.003	6.970	0.228	0.228	0.000	0.000	0.000	0.000
50	B	358	ILE	0	0.068	0.038	9.885	0.174	0.174	0.000	0.000	0.000	0.000
51	B	359	ASN	0	-0.059	-0.032	13.269	0.142	0.142	0.000	0.000	0.000	0.000
52	B	360	TRP	0	-0.015	-0.011	11.795	0.085	0.085	0.000	0.000	0.000	0.000
53	B	361	ALA	0	0.052	0.022	13.682	0.059	0.059	0.000	0.000	0.000	0.000
54	B	362	LYS	1	0.848	0.935	15.248	0.145	0.145	0.000	0.000	0.000	0.000
55	B	363	ARG	1	0.899	0.949	16.708	0.092	0.092	0.000	0.000	0.000	0.000
56	B	364	VAL	0	-0.005	0.022	15.857	0.026	0.026	0.000	0.000	0.000	0.000
57	B	365	PRO	0	-0.036	-0.038	18.878	-0.013	-0.013	0.000	0.000	0.000	0.000
58	B	366	GLY	0	0.017	0.010	22.448	0.014	0.014	0.000	0.000	0.000	0.000
59	B	367	PHE	0	0.019	0.007	17.747	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	368	VAL	0	-0.012	-0.019	21.615	-0.013	-0.013	0.000	0.000	0.000	0.000
61	B	369	ASP	-1	-0.919	-0.947	23.514	0.001	0.001	0.000	0.000	0.000	0.000
62	B	370	LEU	0	-0.031	0.004	22.150	0.003	0.003	0.000	0.000	0.000	0.000
63	B	371	THR	0	-0.065	-0.036	25.682	-0.015	-0.015	0.000	0.000	0.000	0.000
64	B	372	LEU	0	-0.012	-0.022	23.890	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	373	HIS	0	0.017	-0.001	22.620	-0.011	-0.011	0.000	0.000	0.000	0.000
66	B	374	ASP	-1	-0.702	-0.821	21.364	-0.032	-0.032	0.000	0.000	0.000	0.000
67	B	375	GLN	0	-0.052	-0.030	19.652	-0.011	-0.011	0.000	0.000	0.000	0.000
68	B	376	VAL	0	0.021	0.007	17.245	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	377	HIS	0	0.036	0.037	16.581	-0.012	-0.012	0.000	0.000	0.000	0.000
70	B	378	LEU	0	-0.051	-0.032	16.109	0.008	0.008	0.000	0.000	0.000	0.000
71	B	379	LEU	0	-0.058	-0.027	12.566	0.025	0.025	0.000	0.000	0.000	0.000
72	B	380	GLU	-1	-0.878	-0.953	12.327	-0.115	-0.115	0.000	0.000	0.000	0.000
73	B	381	CYS	0	-0.076	-0.043	11.501	0.019	0.019	0.000	0.000	0.000	0.000
74	B	382	ALA	0	0.002	0.002	11.239	0.026	0.026	0.000	0.000	0.000	0.000
75	B	383	TRP	0	0.034	0.013	3.955	-0.363	0.081	0.002	-0.033	-0.413	0.000
76	B	384	LEU	0	0.054	0.033	2.376	-1.985	-0.017	1.029	-0.435	-2.562	-0.003
77	B	385	GLU	-1	-0.839	-0.915	4.908	0.620	0.739	-0.001	-0.003	-0.116	0.000
78	B	386	ILE	0	-0.030	-0.011	6.820	0.306	0.306	0.000	0.000	0.000	0.000
79	B	387	LEU	0	-0.003	-0.001	2.537	-3.572	-0.079	1.824	-1.388	-3.929	0.010
80	B	388	MET	0	-0.066	-0.018	2.118	-2.443	0.992	2.653	-1.416	-4.672	-0.009
81	B	389	ILE	0	-0.007	-0.005	3.797	0.094	0.279	0.005	0.025	-0.215	0.000
82	B	390	GLY	0	0.030	0.013	5.661	-0.186	-0.186	0.000	0.000	0.000	0.000
83	B	391	LEU	0	-0.007	0.013	2.191	-2.241	-1.510	3.699	-1.035	-3.394	0.003
84	B	392	VAL	0	-0.010	-0.011	4.359	-1.005	-0.869	0.000	-0.029	-0.107	0.000
85	B	393	TRP	0	-0.013	-0.009	7.323	-0.298	-0.298	0.000	0.000	0.000	0.000
86	B	394	ARG	1	0.865	0.944	2.200	-9.442	-7.630	1.959	-1.567	-2.204	0.018
87	B	395	SER	0	-0.031	-0.014	7.404	-0.190	-0.190	0.000	0.000	0.000	0.000
88	B	396	MET	0	-0.006	0.024	9.804	-0.159	-0.159	0.000	0.000	0.000	0.000
89	B	397	GLU	-1	-0.919	-0.937	12.818	0.628	0.628	0.000	0.000	0.000	0.000
90	B	398	HIS	0	-0.063	-0.033	12.561	-0.129	-0.129	0.000	0.000	0.000	0.000
91	B	399	PRO	0	0.030	-0.002	13.077	0.093	0.093	0.000	0.000	0.000	0.000
92	B	400	GLY	0	-0.067	-0.029	13.770	-0.047	-0.047	0.000	0.000	0.000	0.000
93	B	401	LYS	1	0.864	0.925	11.379	-0.623	-0.623	0.000	0.000	0.000	0.000
94	B	402	LEU	0	0.036	0.019	5.022	0.006	0.006	0.000	0.000	0.000	0.000
95	B	403	LEU	0	-0.027	-0.008	8.126	-0.104	-0.104	0.000	0.000	0.000	0.000
96	B	404	PHE	0	0.024	0.014	2.693	-5.671	-1.524	2.583	-1.355	-5.376	0.016
97	B	405	ALA	0	0.047	0.014	5.030	-0.650	-0.579	-0.001	-0.006	-0.065	0.000
98	B	406	PRO	0	0.008	0.015	7.656	0.183	0.183	0.000	0.000	0.000	0.000
99	B	407	ASN	0	-0.035	-0.037	10.889	0.010	0.010	0.000	0.000	0.000	0.000
100	B	408	LEU	0	0.004	0.006	6.962	-0.087	-0.087	0.000	0.000	0.000	0.000
101	B	409	LEU	0	-0.024	-0.002	9.435	0.306	0.306	0.000	0.000	0.000	0.000
102	B	410	LEU	0	-0.001	0.019	6.700	-0.205	-0.205	0.000	0.000	0.000	0.000
103	B	411	ASP	-1	-0.806	-0.920	10.340	0.588	0.588	0.000	0.000	0.000	0.000
104	B	412	ARG	1	0.892	0.922	10.322	-0.398	-0.398	0.000	0.000	0.000	0.000
105	B	413	ASN	0	-0.092	-0.060	10.986	-0.097	-0.097	0.000	0.000	0.000	0.000
106	B	414	GLN	0	0.027	0.000	10.684	-0.029	-0.029	0.000	0.000	0.000	0.000
107	B	415	GLY	0	0.072	0.045	7.906	-0.037	-0.037	0.000	0.000	0.000	0.000
108	B	416	LYS	1	0.848	0.909	8.445	-0.342	-0.342	0.000	0.000	0.000	0.000
109	B	417	CYS	0	-0.088	-0.021	9.959	-0.042	-0.042	0.000	0.000	0.000	0.000
110	B	418	VAL	0	-0.024	0.000	5.099	-0.019	-0.019	0.000	0.000	0.000	0.000
111	B	419	GLU	-1	-0.839	-0.918	7.905	-0.538	-0.538	0.000	0.000	0.000	0.000
112	B	420	GLY	0	0.002	-0.005	6.652	-0.509	-0.509	0.000	0.000	0.000	0.000
113	B	421	MET	0	-0.004	0.010	3.428	-1.505	-0.170	0.380	-0.314	-1.401	-0.001
114	B	422	VAL	0	-0.034	-0.016	5.103	0.520	0.593	-0.001	0.000	-0.072	0.000
115	B	423	GLU	-1	-0.841	-0.928	8.043	-0.079	-0.079	0.000	0.000	0.000	0.000
116	B	424	ILE	0	0.032	0.022	2.050	-0.936	-0.433	2.567	-0.599	-2.471	0.002
117	B	425	PHE	0	0.022	-0.010	3.879	-0.090	0.398	0.001	-0.046	-0.444	0.000
118	B	426	ASP	-1	-0.804	-0.867	6.807	0.552	0.552	0.000	0.000	0.000	0.000
119	B	427	MET	0	-0.060	-0.022	6.747	0.002	0.002	0.000	0.000	0.000	0.000
120	B	428	LEU	0	0.074	0.037	2.688	-1.066	-0.085	0.323	-0.190	-1.114	0.000
121	B	429	LEU	0	-0.023	-0.010	7.105	-0.123	-0.123	0.000	0.000	0.000	0.000
122	B	430	ALA	0	-0.017	0.002	9.941	-0.093	-0.093	0.000	0.000	0.000	0.000
123	B	431	THR	0	-0.009	-0.024	9.138	-0.131	-0.131	0.000	0.000	0.000	0.000
124	B	432	SER	0	0.015	0.007	9.030	-0.140	-0.140	0.000	0.000	0.000	0.000
125	B	433	SER	0	-0.048	-0.034	10.863	-0.125	-0.125	0.000	0.000	0.000	0.000
126	B	434	ARG	1	0.929	0.969	14.133	-0.469	-0.469	0.000	0.000	0.000	0.000
127	B	435	PHE	0	0.074	0.004	10.496	-0.087	-0.087	0.000	0.000	0.000	0.000
128	B	436	ARG	1	0.924	0.957	13.602	-0.755	-0.755	0.000	0.000	0.000	0.000
129	B	437	MET	0	-0.069	-0.036	16.838	-0.074	-0.074	0.000	0.000	0.000	0.000
130	B	438	MET	0	-0.111	-0.034	18.388	-0.042	-0.042	0.000	0.000	0.000	0.000
131	B	439	ASN	0	0.032	0.020	19.285	0.002	0.002	0.000	0.000	0.000	0.000
132	B	440	LEU	0	-0.047	-0.017	13.706	-0.038	-0.038	0.000	0.000	0.000	0.000
133	B	441	GLN	0	0.049	0.022	17.219	0.011	0.011	0.000	0.000	0.000	0.000
134	B	442	GLY	0	0.062	0.027	15.901	0.039	0.039	0.000	0.000	0.000	0.000
135	B	443	GLU	-1	-0.871	-0.959	16.667	0.279	0.279	0.000	0.000	0.000	0.000
136	B	444	GLU	-1	-0.758	-0.833	18.044	0.329	0.329	0.000	0.000	0.000	0.000
137	B	445	PHE	0	-0.010	-0.008	9.127	0.018	0.018	0.000	0.000	0.000	0.000
138	B	446	VAL	0	0.031	0.011	13.851	0.022	0.022	0.000	0.000	0.000	0.000
139	B	447	CYS	0	-0.035	-0.011	15.296	-0.049	-0.049	0.000	0.000	0.000	0.000
140	B	448	LEU	0	-0.002	-0.007	14.013	-0.024	-0.024	0.000	0.000	0.000	0.000
141	B	449	LYS	1	0.908	0.972	9.473	-0.502	-0.502	0.000	0.000	0.000	0.000
142	B	450	SER	0	0.035	0.012	12.696	-0.054	-0.054	0.000	0.000	0.000	0.000
143	B	451	ILE	0	-0.049	-0.020	15.824	-0.035	-0.035	0.000	0.000	0.000	0.000
144	B	452	ILE	0	-0.034	-0.017	10.586	-0.029	-0.029	0.000	0.000	0.000	0.000
145	B	453	LEU	0	-0.010	0.008	13.955	-0.037	-0.037	0.000	0.000	0.000	0.000
146	B	454	LEU	0	0.006	-0.007	14.803	-0.042	-0.042	0.000	0.000	0.000	0.000
147	B	455	ASN	0	-0.020	-0.032	17.042	-0.046	-0.046	0.000	0.000	0.000	0.000
148	B	456	SER	0	-0.083	-0.056	12.923	-0.013	-0.013	0.000	0.000	0.000	0.000
149	B	457	GLY	0	0.041	0.008	16.093	-0.019	-0.019	0.000	0.000	0.000	0.000
150	B	458	VAL	0	0.037	0.046	18.027	-0.019	-0.019	0.000	0.000	0.000	0.000
151	B	459	TYR	0	-0.103	-0.061	20.582	-0.017	-0.017	0.000	0.000	0.000	0.000
152	B	460	THR	0	-0.042	-0.039	18.263	-0.004	-0.004	0.000	0.000	0.000	0.000
153	B	461	PHE	0	-0.013	-0.001	21.500	-0.006	-0.006	0.000	0.000	0.000	0.000
154	B	462	LEU	0	0.031	0.036	21.411	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	463	SER	0	-0.067	-0.043	24.539	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	464	SER	0	-0.044	-0.041	27.394	0.001	0.001	0.000	0.000	0.000	0.000
157	B	465	THR	0	-0.032	0.004	29.667	0.004	0.004	0.000	0.000	0.000	0.000
158	B	466	LEU	0	0.038	0.006	32.172	0.003	0.003	0.000	0.000	0.000	0.000
159	B	467	LYS	1	1.035	1.021	30.603	0.033	0.033	0.000	0.000	0.000	0.000
160	B	468	SER	0	0.027	0.010	28.272	0.001	0.001	0.000	0.000	0.000	0.000
161	B	469	LEU	0	-0.042	-0.016	29.071	0.006	0.006	0.000	0.000	0.000	0.000
162	B	470	GLU	-1	-0.877	-0.933	31.305	0.003	0.003	0.000	0.000	0.000	0.000
163	B	471	GLU	-1	-0.770	-0.906	26.242	-0.008	-0.008	0.000	0.000	0.000	0.000
164	B	472	LYS	1	0.875	0.933	25.423	-0.015	-0.015	0.000	0.000	0.000	0.000
165	B	473	ASP	-1	-0.896	-0.945	27.123	0.043	0.043	0.000	0.000	0.000	0.000
166	B	474	HIS	0	-0.089	-0.029	26.109	0.012	0.012	0.000	0.000	0.000	0.000
167	B	475	ILE	0	0.044	0.018	21.914	0.009	0.009	0.000	0.000	0.000	0.000
168	B	476	HIS	0	0.012	-0.007	24.497	0.020	0.020	0.000	0.000	0.000	0.000
169	B	477	ARG	1	0.921	0.966	26.353	-0.035	-0.035	0.000	0.000	0.000	0.000
170	B	478	VAL	0	-0.024	-0.010	22.851	0.007	0.007	0.000	0.000	0.000	0.000
171	B	479	LEU	0	-0.006	0.007	20.053	0.018	0.018	0.000	0.000	0.000	0.000
172	B	480	ASP	-1	-0.872	-0.922	23.645	0.113	0.113	0.000	0.000	0.000	0.000
173	B	481	LYS	1	0.877	0.958	25.853	-0.089	-0.089	0.000	0.000	0.000	0.000
174	B	482	ILE	0	0.015	-0.002	19.727	0.008	0.008	0.000	0.000	0.000	0.000
175	B	483	THR	0	-0.007	-0.009	23.167	0.024	0.024	0.000	0.000	0.000	0.000
176	B	484	ASP	-1	-0.929	-0.969	24.484	0.116	0.116	0.000	0.000	0.000	0.000
177	B	485	THR	0	-0.132	-0.095	23.340	-0.005	-0.005	0.000	0.000	0.000	0.000
178	B	486	LEU	0	0.036	0.015	19.737	0.007	0.007	0.000	0.000	0.000	0.000
179	B	487	ILE	0	0.005	0.013	23.594	0.004	0.004	0.000	0.000	0.000	0.000
180	B	488	HIS	0	-0.073	-0.031	26.967	-0.004	-0.004	0.000	0.000	0.000	0.000
181	B	489	LEU	0	-0.007	-0.010	21.859	-0.005	-0.005	0.000	0.000	0.000	0.000
182	B	490	MET	0	-0.023	-0.010	22.756	-0.006	-0.006	0.000	0.000	0.000	0.000
183	B	491	ALA	0	-0.019	-0.003	26.756	-0.005	-0.005	0.000	0.000	0.000	0.000
184	B	492	LYS	1	0.882	0.958	28.365	-0.133	-0.133	0.000	0.000	0.000	0.000
185	B	493	ALA	0	-0.039	-0.014	26.808	-0.004	-0.004	0.000	0.000	0.000	0.000
186	B	494	GLY	0	-0.033	-0.023	28.931	0.000	0.000	0.000	0.000	0.000	0.000
187	B	495	LEU	0	-0.013	-0.003	26.135	0.004	0.004	0.000	0.000	0.000	0.000
188	B	496	THR	0	-0.027	-0.007	30.842	-0.006	-0.006	0.000	0.000	0.000	0.000
189	B	497	LEU	0	0.090	0.027	31.841	0.008	0.008	0.000	0.000	0.000	0.000
190	B	498	GLN	0	0.008	0.008	32.066	0.000	0.000	0.000	0.000	0.000	0.000
191	B	499	GLN	0	0.000	-0.011	29.276	0.007	0.007	0.000	0.000	0.000	0.000
192	B	500	GLN	0	-0.020	-0.009	27.719	0.012	0.012	0.000	0.000	0.000	0.000
193	B	501	HIS	0	0.080	0.027	26.915	0.006	0.006	0.000	0.000	0.000	0.000
194	B	502	GLN	0	-0.079	-0.031	26.960	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	503	ARG	1	0.764	0.829	20.382	-0.309	-0.309	0.000	0.000	0.000	0.000
196	B	504	LEU	0	0.049	0.033	22.279	0.026	0.026	0.000	0.000	0.000	0.000
197	B	505	ALA	0	0.043	0.029	21.751	0.021	0.021	0.000	0.000	0.000	0.000
198	B	506	GLN	0	-0.075	-0.051	21.234	0.032	0.032	0.000	0.000	0.000	0.000
199	B	507	LEU	0	-0.023	-0.010	17.237	0.033	0.033	0.000	0.000	0.000	0.000
200	B	508	LEU	0	0.052	0.012	17.023	0.041	0.041	0.000	0.000	0.000	0.000
201	B	509	LEU	0	-0.027	-0.016	17.493	0.008	0.008	0.000	0.000	0.000	0.000
202	B	510	ILE	0	-0.048	-0.018	12.758	0.004	0.004	0.000	0.000	0.000	0.000
203	B	511	LEU	0	0.042	0.023	13.028	0.054	0.054	0.000	0.000	0.000	0.000
204	B	512	SER	0	0.029	0.026	13.004	-0.005	-0.005	0.000	0.000	0.000	0.000
205	B	513	HIS	0	-0.034	-0.010	12.102	-0.018	-0.018	0.000	0.000	0.000	0.000
206	B	514	ILE	0	0.012	0.006	7.917	0.031	0.031	0.000	0.000	0.000	0.000
207	B	515	ARG	1	0.952	0.988	8.970	-0.189	-0.189	0.000	0.000	0.000	0.000
208	B	516	HIS	0	-0.049	-0.030	9.903	-0.124	-0.124	0.000	0.000	0.000	0.000
209	B	517	MET	0	-0.004	-0.021	6.125	-0.015	-0.015	0.000	0.000	0.000	0.000
210	B	518	SER	0	0.032	0.024	5.421	-0.097	-0.097	0.000	0.000	0.000	0.000
211	B	519	ASN	0	0.032	0.019	5.999	-0.236	-0.236	0.000	0.000	0.000	0.000
212	B	520	LYS	1	0.878	0.941	6.361	0.055	0.055	0.000	0.000	0.000	0.000
213	B	521	GLY	0	0.034	0.008	2.641	-1.084	-0.398	0.544	-0.455	-0.776	0.001
214	B	522	MET	0	0.030	0.015	3.217	-2.589	-0.814	0.109	-0.716	-1.169	-0.009
215	B	523	GLU	-1	-0.947	-0.964	5.151	-0.353	-0.272	-0.001	-0.003	-0.077	0.000
216	B	524	HIS	0	-0.023	0.025	1.711	-16.710	-27.407	24.952	-7.906	-6.349	-0.048
217	B	525	LEU	0	0.035	0.019	2.421	-3.725	-0.442	3.434	-1.697	-5.022	0.006
218	B	526	TYR	0	0.058	0.032	3.319	-0.574	-0.574	0.165	0.419	-0.584	0.003
219	B	527	SER	0	-0.012	-0.006	6.216	-0.035	-0.035	0.000	0.000	0.000	0.000
220	B	528	MET	0	-0.012	-0.022	3.612	0.142	0.453	0.002	-0.055	-0.259	0.000
221	B	529	LYS	1	0.982	0.983	6.110	0.078	0.078	0.000	0.000	0.000	0.000
222	B	530	CYS	0	-0.089	-0.031	8.490	-0.073	-0.073	0.000	0.000	0.000	0.000
223	B	531	LYS	1	0.735	0.859	9.509	0.375	0.375	0.000	0.000	0.000	0.000
224	B	532	ASN	0	-0.067	-0.036	11.176	0.013	0.013	0.000	0.000	0.000	0.000
225	B	533	VAL	0	-0.001	0.002	8.157	-0.038	-0.038	0.000	0.000	0.000	0.000
226	B	534	VAL	0	-0.040	-0.021	5.468	0.037	0.037	0.000	0.000	0.000	0.000
227	B	535	PRO	0	-0.011	-0.003	7.467	-0.067	-0.067	0.000	0.000	0.000	0.000
228	B	536	LEU	0	-0.019	-0.021	9.539	0.034	0.034	0.000	0.000	0.000	0.000
229	B	537	TYR	0	-0.025	0.014	7.750	-0.059	-0.059	0.000	0.000	0.000	0.000
230	B	538	ASP	-1	-0.826	-0.924	10.793	-0.317	-0.317	0.000	0.000	0.000	0.000
231	B	539	LEU	0	-0.016	0.008	11.273	0.047	0.047	0.000	0.000	0.000	0.000
232	B	540	LEU	0	-0.012	-0.018	4.343	-0.221	0.016	0.000	-0.012	-0.224	0.000
233	B	541	LEU	0	-0.095	-0.054	8.100	0.188	0.188	0.000	0.000	0.000	0.000
234	B	542	GLU	-1	-0.972	-0.960	9.910	-0.274	-0.274	0.000	0.000	0.000	0.000
235	B	543	MET	0	-0.050	-0.033	8.524	0.055	0.055	0.000	0.000	0.000	0.000
236	B	544	LEU	-1	-0.955	-0.976	6.251	0.015	0.015	0.000	0.000	0.000	0.000

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