FMO DATABASE

FMODB ID: P2KNR

Calculation Name: 1ERE-E-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: estradiol

ligand 3-letter code: EST

PDB ID: 1ERE

Chain ID: E

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	-3143500.929572
FMO2-HF: Nuclear repulsion	3045363.502466
FMO2-HF: Total energy	-98137.427105
FMO2-MP2: Total energy	-98414.433602

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.
-109.669	-111.010	112.337	-52.198	-58.798	0.154

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

Summations of interaction energy for fragment #237(E: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.
-109.669	-111.01	112.337	-52.198	-58.798	-0.154

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.155 / q_NPA : -0.164

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	E	309	SER	1	0.878	0.920	30.095	-0.067	-0.067	0.000	0.000	0.000	0.000
2	E	310	LEU	0	0.078	0.043	25.629	-0.002	-0.002	0.000	0.000	0.000	0.000
3	E	311	THR	0	0.034	0.015	29.484	0.006	0.006	0.000	0.000	0.000	0.000
4	E	312	ALA	0	0.045	0.025	26.986	0.002	0.002	0.000	0.000	0.000	0.000
5	E	313	ASP	-1	-0.769	-0.883	25.986	0.142	0.142	0.000	0.000	0.000	0.000
6	E	314	GLN	0	0.041	0.017	26.011	0.003	0.003	0.000	0.000	0.000	0.000
7	E	315	MET	0	-0.037	0.000	21.518	-0.008	-0.008	0.000	0.000	0.000	0.000
8	E	316	VAL	0	0.062	0.024	21.159	0.008	0.008	0.000	0.000	0.000	0.000
9	E	317	SER	0	0.023	0.003	20.879	0.012	0.012	0.000	0.000	0.000	0.000
10	E	318	ALA	0	-0.010	-0.001	21.143	-0.004	-0.004	0.000	0.000	0.000	0.000
11	E	319	LEU	0	-0.044	-0.022	17.418	-0.010	-0.010	0.000	0.000	0.000	0.000
12	E	320	LEU	0	-0.025	-0.031	16.813	0.011	0.011	0.000	0.000	0.000	0.000
13	E	321	ASP	-1	-0.904	-0.941	17.199	0.085	0.085	0.000	0.000	0.000	0.000
14	E	322	ALA	0	-0.157	-0.068	16.032	-0.030	-0.030	0.000	0.000	0.000	0.000
15	E	323	GLU	-1	-0.895	-0.937	11.605	0.472	0.472	0.000	0.000	0.000	0.000
16	E	324	PRO	0	-0.011	0.005	8.851	-0.066	-0.066	0.000	0.000	0.000	0.000
17	E	325	PRO	0	-0.007	0.002	10.476	0.096	0.096	0.000	0.000	0.000	0.000
18	E	326	ILE	0	0.012	0.000	8.063	-0.089	-0.089	0.000	0.000	0.000	0.000
19	E	327	LEU	0	-0.042	-0.020	6.498	0.085	0.085	0.000	0.000	0.000	0.000
20	E	328	TYR	0	0.021	0.004	8.303	0.264	0.264	0.000	0.000	0.000	0.000
21	E	329	SER	0	-0.009	-0.011	8.113	-0.306	-0.306	0.000	0.000	0.000	0.000
22	E	330	GLU	-1	-0.794	-0.884	9.066	-0.743	-0.743	0.000	0.000	0.000	0.000
23	E	331	TYR	0	-0.050	-0.040	11.522	0.095	0.095	0.000	0.000	0.000	0.000
24	E	332	ASP	-1	-0.796	-0.872	14.684	-0.287	-0.287	0.000	0.000	0.000	0.000
25	E	333	PRO	0	-0.015	-0.017	17.527	0.023	0.023	0.000	0.000	0.000	0.000
26	E	334	THR	0	-0.026	-0.015	18.773	0.027	0.027	0.000	0.000	0.000	0.000
27	E	335	ARG	1	0.829	0.902	10.598	0.392	0.392	0.000	0.000	0.000	0.000
28	E	336	PRO	0	-0.018	0.001	14.992	0.034	0.034	0.000	0.000	0.000	0.000
29	E	337	PHE	0	0.038	0.016	10.574	-0.028	-0.028	0.000	0.000	0.000	0.000
30	E	338	SER	0	-0.010	-0.014	11.983	-0.011	-0.011	0.000	0.000	0.000	0.000
31	E	339	GLU	-1	-0.744	-0.857	8.578	-0.565	-0.565	0.000	0.000	0.000	0.000
32	E	340	ALA	0	0.043	0.004	8.570	0.029	0.029	0.000	0.000	0.000	0.000
33	E	341	SER	0	-0.051	-0.035	9.632	-0.007	-0.007	0.000	0.000	0.000	0.000
34	E	342	MET	0	0.015	0.009	6.167	0.018	0.018	0.000	0.000	0.000	0.000
35	E	343	MET	0	0.022	0.016	2.866	-3.994	-1.570	0.450	-0.890	-1.984	0.009
36	E	344	GLY	0	0.027	0.019	5.185	-0.285	-0.175	-0.001	-0.001	-0.108	0.000
37	E	345	LEU	0	-0.005	-0.007	6.937	-0.276	-0.276	0.000	0.000	0.000	0.000
38	E	346	LEU	0	-0.034	-0.009	2.478	-3.403	-0.721	1.054	-0.588	-3.149	0.001
39	E	347	THR	0	0.037	0.008	2.535	-8.262	-4.548	1.292	-1.787	-3.218	-0.024
40	E	348	ASN	0	-0.019	-0.022	3.960	-0.350	-0.183	0.002	-0.008	-0.161	0.000
41	E	349	LEU	0	-0.058	-0.026	2.922	-0.643	0.636	0.132	-0.303	-1.107	0.001
42	E	350	ALA	0	0.031	0.008	2.432	-3.259	-1.123	1.563	-1.054	-2.645	0.001
43	E	351	ASP	-1	-0.875	-0.952	3.429	-0.052	0.047	0.059	0.113	-0.272	0.001
44	E	352	ARG	1	0.895	0.934	6.399	1.886	1.886	0.000	0.000	0.000	0.000
45	E	353	GLU	-1	-0.839	-0.870	1.299	-34.215	-69.360	70.852	-32.128	-3.578	-0.130
46	E	354	LEU	0	0.032	0.027	5.867	0.789	0.789	0.000	0.000	0.000	0.000
47	E	355	VAL	0	0.029	0.026	8.180	0.323	0.323	0.000	0.000	0.000	0.000
48	E	356	HIS	0	-0.051	-0.037	8.546	0.279	0.279	0.000	0.000	0.000	0.000
49	E	357	MET	0	-0.027	-0.001	6.956	0.188	0.188	0.000	0.000	0.000	0.000
50	E	358	ILE	0	0.059	0.034	9.858	0.146	0.146	0.000	0.000	0.000	0.000
51	E	359	ASN	0	-0.046	-0.025	13.205	0.113	0.113	0.000	0.000	0.000	0.000
52	E	360	TRP	0	-0.027	-0.020	11.835	0.075	0.075	0.000	0.000	0.000	0.000
53	E	361	ALA	0	0.036	0.016	13.632	0.044	0.044	0.000	0.000	0.000	0.000
54	E	362	LYS	1	0.857	0.935	15.223	0.083	0.083	0.000	0.000	0.000	0.000
55	E	363	ARG	1	0.900	0.955	16.771	0.017	0.017	0.000	0.000	0.000	0.000
56	E	364	VAL	0	-0.005	0.019	15.913	0.021	0.021	0.000	0.000	0.000	0.000
57	E	365	PRO	0	-0.035	-0.041	18.884	-0.015	-0.015	0.000	0.000	0.000	0.000
58	E	366	GLY	0	0.020	0.019	22.449	0.014	0.014	0.000	0.000	0.000	0.000
59	E	367	PHE	0	0.026	0.011	17.754	-0.009	-0.009	0.000	0.000	0.000	0.000
60	E	368	VAL	0	-0.016	-0.025	21.562	-0.014	-0.014	0.000	0.000	0.000	0.000
61	E	369	ASP	-1	-0.924	-0.951	23.459	0.027	0.027	0.000	0.000	0.000	0.000
62	E	370	LEU	0	-0.032	0.004	22.106	0.002	0.002	0.000	0.000	0.000	0.000
63	E	371	THR	0	-0.086	-0.045	25.582	-0.013	-0.013	0.000	0.000	0.000	0.000
64	E	372	LEU	0	0.004	-0.016	23.808	0.000	0.000	0.000	0.000	0.000	0.000
65	E	373	HIS	0	0.006	-0.002	22.615	-0.006	-0.006	0.000	0.000	0.000	0.000
66	E	374	ASP	-1	-0.746	-0.865	21.301	-0.002	-0.002	0.000	0.000	0.000	0.000
67	E	375	GLN	0	-0.092	-0.055	19.680	-0.004	-0.004	0.000	0.000	0.000	0.000
68	E	376	VAL	0	0.021	0.007	17.337	0.006	0.006	0.000	0.000	0.000	0.000
69	E	377	HIS	0	0.035	0.041	16.585	-0.005	-0.005	0.000	0.000	0.000	0.000
70	E	378	LEU	0	-0.054	-0.033	16.099	0.013	0.013	0.000	0.000	0.000	0.000
71	E	379	LEU	0	-0.052	-0.029	12.564	0.034	0.034	0.000	0.000	0.000	0.000
72	E	380	GLU	-1	-0.882	-0.950	12.272	-0.048	-0.048	0.000	0.000	0.000	0.000
73	E	381	CYS	0	-0.073	-0.044	11.488	0.019	0.019	0.000	0.000	0.000	0.000
74	E	382	ALA	0	0.016	0.005	11.343	0.025	0.025	0.000	0.000	0.000	0.000
75	E	383	TRP	0	0.020	0.013	3.983	-0.287	0.155	0.002	-0.033	-0.411	0.000
76	E	384	LEU	0	0.056	0.031	2.373	-1.969	0.012	1.068	-0.438	-2.611	-0.003
77	E	385	GLU	-1	-0.855	-0.930	4.985	0.609	0.729	-0.001	-0.002	-0.117	0.000
78	E	386	ILE	0	-0.036	-0.011	6.778	0.286	0.286	0.000	0.000	0.000	0.000
79	E	387	LEU	0	-0.013	-0.006	2.447	-3.845	-0.272	2.442	-1.583	-4.431	0.010
80	E	388	MET	0	-0.054	-0.014	2.197	-2.663	0.861	1.954	-1.228	-4.249	-0.009
81	E	389	ILE	0	-0.007	-0.008	3.834	0.070	0.257	0.004	0.022	-0.213	0.000
82	E	390	GLY	0	0.019	0.008	5.589	-0.199	-0.199	0.000	0.000	0.000	0.000
83	E	391	LEU	0	0.004	0.017	2.109	-1.924	-1.514	3.824	-0.962	-3.272	0.001
84	E	392	VAL	0	0.004	-0.004	4.404	-0.930	-0.800	0.000	-0.025	-0.106	0.000
85	E	393	TRP	0	-0.007	-0.006	7.346	-0.302	-0.302	0.000	0.000	0.000	0.000
86	E	394	ARG	1	0.866	0.939	2.213	-9.550	-7.716	1.852	-1.526	-2.160	0.017
87	E	395	SER	0	-0.035	-0.014	7.404	-0.178	-0.178	0.000	0.000	0.000	0.000
88	E	396	MET	0	-0.007	0.018	9.849	-0.157	-0.157	0.000	0.000	0.000	0.000
89	E	397	GLU	-1	-0.920	-0.944	12.847	0.628	0.628	0.000	0.000	0.000	0.000
90	E	398	HIS	0	-0.059	-0.025	12.546	-0.118	-0.118	0.000	0.000	0.000	0.000
91	E	399	PRO	0	0.011	-0.017	13.115	0.080	0.080	0.000	0.000	0.000	0.000
92	E	400	GLY	0	-0.055	-0.024	13.661	-0.043	-0.043	0.000	0.000	0.000	0.000
93	E	401	LYS	1	0.873	0.933	11.306	-0.608	-0.608	0.000	0.000	0.000	0.000
94	E	402	LEU	0	0.034	0.017	5.020	0.013	0.013	0.000	0.000	0.000	0.000
95	E	403	LEU	0	-0.016	-0.003	8.069	-0.106	-0.106	0.000	0.000	0.000	0.000
96	E	404	PHE	0	0.020	0.010	2.507	-5.606	-1.452	2.631	-1.334	-5.451	0.014
97	E	405	ALA	0	0.038	0.010	5.067	-0.434	-0.365	-0.001	-0.005	-0.062	0.000
98	E	406	PRO	0	0.014	0.014	7.636	0.143	0.143	0.000	0.000	0.000	0.000
99	E	407	ASN	0	0.003	-0.002	10.944	0.005	0.005	0.000	0.000	0.000	0.000
100	E	408	LEU	0	0.012	0.005	7.010	-0.083	-0.083	0.000	0.000	0.000	0.000
101	E	409	LEU	0	-0.028	-0.005	9.436	0.302	0.302	0.000	0.000	0.000	0.000
102	E	410	LEU	0	-0.009	0.016	6.714	-0.207	-0.207	0.000	0.000	0.000	0.000
103	E	411	ASP	-1	-0.800	-0.911	10.162	0.544	0.544	0.000	0.000	0.000	0.000
104	E	412	ARG	1	0.883	0.904	10.299	-0.331	-0.331	0.000	0.000	0.000	0.000
105	E	413	ASN	0	-0.084	-0.053	11.019	-0.110	-0.110	0.000	0.000	0.000	0.000
106	E	414	GLN	0	0.030	-0.003	10.671	-0.027	-0.027	0.000	0.000	0.000	0.000
107	E	415	GLY	0	0.069	0.042	7.740	-0.050	-0.050	0.000	0.000	0.000	0.000
108	E	416	LYS	1	0.852	0.914	8.294	-0.292	-0.292	0.000	0.000	0.000	0.000
109	E	417	CYS	0	-0.079	-0.015	10.074	-0.048	-0.048	0.000	0.000	0.000	0.000
110	E	418	VAL	0	-0.012	0.004	4.977	-0.012	-0.012	0.000	0.000	0.000	0.000
111	E	419	GLU	-1	-0.836	-0.919	7.830	-0.671	-0.671	0.000	0.000	0.000	0.000
112	E	420	GLY	0	0.012	0.005	6.754	-0.541	-0.541	0.000	0.000	0.000	0.000
113	E	421	MET	0	-0.003	0.013	3.161	-1.672	-0.402	0.837	-0.396	-1.711	-0.001
114	E	422	VAL	0	-0.042	-0.020	5.106	0.524	0.592	-0.001	0.000	-0.067	0.000
115	E	423	GLU	-1	-0.829	-0.919	8.181	-0.195	-0.195	0.000	0.000	0.000	0.000
116	E	424	ILE	0	0.030	0.020	2.121	-1.061	-0.269	1.985	-0.516	-2.262	0.002
117	E	425	PHE	0	0.018	-0.015	3.802	-0.108	0.394	0.002	-0.051	-0.452	0.000
118	E	426	ASP	-1	-0.803	-0.855	6.942	0.462	0.462	0.000	0.000	0.000	0.000
119	E	427	MET	0	-0.054	-0.020	6.847	0.007	0.007	0.000	0.000	0.000	0.000
120	E	428	LEU	0	0.063	0.026	2.576	-1.015	-0.064	0.379	-0.196	-1.134	0.000
121	E	429	LEU	0	-0.004	-0.001	7.165	-0.077	-0.077	0.000	0.000	0.000	0.000
122	E	430	ALA	0	-0.027	-0.005	9.947	-0.071	-0.071	0.000	0.000	0.000	0.000
123	E	431	THR	0	-0.005	-0.015	9.204	-0.122	-0.122	0.000	0.000	0.000	0.000
124	E	432	SER	0	-0.015	-0.002	9.029	-0.112	-0.112	0.000	0.000	0.000	0.000
125	E	433	SER	0	-0.030	-0.030	10.895	-0.107	-0.107	0.000	0.000	0.000	0.000
126	E	434	ARG	1	0.929	0.969	14.171	-0.445	-0.445	0.000	0.000	0.000	0.000
127	E	435	PHE	0	0.085	0.011	10.480	-0.081	-0.081	0.000	0.000	0.000	0.000
128	E	436	ARG	1	0.908	0.952	13.652	-0.714	-0.714	0.000	0.000	0.000	0.000
129	E	437	MET	0	-0.082	-0.037	16.841	-0.070	-0.070	0.000	0.000	0.000	0.000
130	E	438	MET	0	-0.097	-0.030	18.464	-0.037	-0.037	0.000	0.000	0.000	0.000
131	E	439	ASN	0	0.025	0.020	19.298	0.004	0.004	0.000	0.000	0.000	0.000
132	E	440	LEU	0	-0.036	-0.007	13.729	-0.036	-0.036	0.000	0.000	0.000	0.000
133	E	441	GLN	0	0.043	0.014	17.325	0.011	0.011	0.000	0.000	0.000	0.000
134	E	442	GLY	0	0.066	0.027	15.934	0.040	0.040	0.000	0.000	0.000	0.000
135	E	443	GLU	-1	-0.885	-0.961	16.704	0.302	0.302	0.000	0.000	0.000	0.000
136	E	444	GLU	-1	-0.748	-0.830	18.041	0.338	0.338	0.000	0.000	0.000	0.000
137	E	445	PHE	0	-0.019	-0.010	9.142	0.018	0.018	0.000	0.000	0.000	0.000
138	E	446	VAL	0	0.042	0.016	13.860	0.025	0.025	0.000	0.000	0.000	0.000
139	E	447	CYS	0	-0.041	-0.014	15.230	-0.046	-0.046	0.000	0.000	0.000	0.000
140	E	448	LEU	0	-0.009	-0.010	13.918	-0.024	-0.024	0.000	0.000	0.000	0.000
141	E	449	LYS	1	0.901	0.970	9.487	-0.606	-0.606	0.000	0.000	0.000	0.000
142	E	450	SER	0	0.053	0.020	12.620	-0.038	-0.038	0.000	0.000	0.000	0.000
143	E	451	ILE	0	-0.048	-0.017	15.752	-0.036	-0.036	0.000	0.000	0.000	0.000
144	E	452	ILE	0	-0.028	-0.021	10.545	-0.032	-0.032	0.000	0.000	0.000	0.000
145	E	453	LEU	0	-0.016	0.005	13.848	-0.035	-0.035	0.000	0.000	0.000	0.000
146	E	454	LEU	0	0.004	-0.006	14.724	-0.045	-0.045	0.000	0.000	0.000	0.000
147	E	455	ASN	0	-0.015	-0.027	17.050	-0.051	-0.051	0.000	0.000	0.000	0.000
148	E	456	SER	0	-0.088	-0.047	13.000	-0.019	-0.019	0.000	0.000	0.000	0.000
149	E	457	GLY	0	0.050	0.007	16.129	-0.023	-0.023	0.000	0.000	0.000	0.000
150	E	458	VAL	0	0.045	0.050	18.048	-0.021	-0.021	0.000	0.000	0.000	0.000
151	E	459	TYR	0	-0.096	-0.058	20.768	-0.018	-0.018	0.000	0.000	0.000	0.000
152	E	460	THR	0	-0.062	-0.046	18.169	-0.005	-0.005	0.000	0.000	0.000	0.000
153	E	461	PHE	0	0.018	0.015	21.366	-0.006	-0.006	0.000	0.000	0.000	0.000
154	E	462	LEU	0	0.013	0.028	23.348	-0.008	-0.008	0.000	0.000	0.000	0.000
155	E	463	SER	0	0.006	0.008	25.687	0.005	0.005	0.000	0.000	0.000	0.000
156	E	464	SER	0	-0.030	-0.019	28.546	0.002	0.002	0.000	0.000	0.000	0.000
157	E	465	THR	0	0.016	-0.002	30.854	0.003	0.003	0.000	0.000	0.000	0.000
158	E	466	LEU	0	0.028	0.008	32.343	0.003	0.003	0.000	0.000	0.000	0.000
159	E	467	LYS	1	1.040	1.022	30.600	0.014	0.014	0.000	0.000	0.000	0.000
160	E	468	SER	0	0.042	0.018	28.273	0.003	0.003	0.000	0.000	0.000	0.000
161	E	469	LEU	0	-0.058	-0.021	29.054	0.007	0.007	0.000	0.000	0.000	0.000
162	E	470	GLU	-1	-0.887	-0.937	31.417	0.018	0.018	0.000	0.000	0.000	0.000
163	E	471	GLU	-1	-0.787	-0.910	26.267	0.018	0.018	0.000	0.000	0.000	0.000
164	E	472	LYS	1	0.884	0.937	25.404	-0.027	-0.027	0.000	0.000	0.000	0.000
165	E	473	ASP	-1	-0.898	-0.942	27.233	0.055	0.055	0.000	0.000	0.000	0.000
166	E	474	HIS	0	-0.095	-0.034	26.081	0.010	0.010	0.000	0.000	0.000	0.000
167	E	475	ILE	0	0.050	0.017	21.970	0.009	0.009	0.000	0.000	0.000	0.000
168	E	476	HIS	0	0.014	-0.001	24.522	0.021	0.021	0.000	0.000	0.000	0.000
169	E	477	ARG	1	0.920	0.967	26.387	-0.050	-0.050	0.000	0.000	0.000	0.000
170	E	478	VAL	0	-0.027	-0.014	22.800	0.006	0.006	0.000	0.000	0.000	0.000
171	E	479	LEU	0	0.004	0.009	19.982	0.019	0.019	0.000	0.000	0.000	0.000
172	E	480	ASP	-1	-0.895	-0.931	23.576	0.123	0.123	0.000	0.000	0.000	0.000
173	E	481	LYS	1	0.879	0.957	25.811	-0.108	-0.108	0.000	0.000	0.000	0.000
174	E	482	ILE	0	0.016	-0.005	19.683	0.006	0.006	0.000	0.000	0.000	0.000
175	E	483	THR	0	-0.001	-0.002	23.123	0.022	0.022	0.000	0.000	0.000	0.000
176	E	484	ASP	-1	-0.930	-0.966	24.397	0.126	0.126	0.000	0.000	0.000	0.000
177	E	485	THR	0	-0.124	-0.086	23.316	-0.005	-0.005	0.000	0.000	0.000	0.000
178	E	486	LEU	0	0.029	0.013	19.657	0.007	0.007	0.000	0.000	0.000	0.000
179	E	487	ILE	0	0.001	0.006	23.531	0.004	0.004	0.000	0.000	0.000	0.000
180	E	488	HIS	0	-0.070	-0.032	26.919	-0.006	-0.006	0.000	0.000	0.000	0.000
181	E	489	LEU	0	-0.007	-0.008	21.804	-0.006	-0.006	0.000	0.000	0.000	0.000
182	E	490	MET	0	-0.022	-0.006	22.746	-0.008	-0.008	0.000	0.000	0.000	0.000
183	E	491	ALA	0	-0.013	0.002	26.730	-0.005	-0.005	0.000	0.000	0.000	0.000
184	E	492	LYS	1	0.879	0.956	28.390	-0.148	-0.148	0.000	0.000	0.000	0.000
185	E	493	ALA	0	-0.030	-0.011	26.802	-0.004	-0.004	0.000	0.000	0.000	0.000
186	E	494	GLY	0	-0.048	-0.030	28.922	-0.001	-0.001	0.000	0.000	0.000	0.000
187	E	495	LEU	0	-0.007	0.002	26.099	0.002	0.002	0.000	0.000	0.000	0.000
188	E	496	THR	0	-0.026	-0.003	30.809	-0.005	-0.005	0.000	0.000	0.000	0.000
189	E	497	LEU	0	0.087	0.026	31.804	0.008	0.008	0.000	0.000	0.000	0.000
190	E	498	GLN	0	0.004	0.005	32.094	0.001	0.001	0.000	0.000	0.000	0.000
191	E	499	GLN	0	0.000	-0.015	29.260	0.008	0.008	0.000	0.000	0.000	0.000
192	E	500	GLN	0	-0.013	-0.007	27.708	0.012	0.012	0.000	0.000	0.000	0.000
193	E	501	HIS	0	0.076	0.035	26.876	0.006	0.006	0.000	0.000	0.000	0.000
194	E	502	GLN	0	-0.085	-0.043	26.903	-0.003	-0.003	0.000	0.000	0.000	0.000
195	E	503	ARG	1	0.783	0.833	20.368	-0.311	-0.311	0.000	0.000	0.000	0.000
196	E	504	LEU	0	0.043	0.036	22.240	0.025	0.025	0.000	0.000	0.000	0.000
197	E	505	ALA	0	0.033	0.016	21.779	0.019	0.019	0.000	0.000	0.000	0.000
198	E	506	GLN	0	-0.073	-0.052	21.238	0.029	0.029	0.000	0.000	0.000	0.000
199	E	507	LEU	0	-0.022	-0.009	17.228	0.030	0.030	0.000	0.000	0.000	0.000
200	E	508	LEU	0	0.054	0.015	16.965	0.040	0.040	0.000	0.000	0.000	0.000
201	E	509	LEU	0	-0.021	-0.014	17.520	0.004	0.004	0.000	0.000	0.000	0.000
202	E	510	ILE	0	-0.046	-0.013	12.748	0.001	0.001	0.000	0.000	0.000	0.000
203	E	511	LEU	0	0.030	0.015	12.996	0.048	0.048	0.000	0.000	0.000	0.000
204	E	512	SER	0	0.016	0.018	13.075	-0.008	-0.008	0.000	0.000	0.000	0.000
205	E	513	HIS	0	-0.014	-0.006	12.199	-0.032	-0.032	0.000	0.000	0.000	0.000
206	E	514	ILE	0	0.020	0.016	7.877	0.020	0.020	0.000	0.000	0.000	0.000
207	E	515	ARG	1	0.953	0.991	8.980	-0.199	-0.199	0.000	0.000	0.000	0.000
208	E	516	HIS	0	-0.058	-0.033	10.030	-0.125	-0.125	0.000	0.000	0.000	0.000
209	E	517	MET	0	-0.013	-0.025	6.343	-0.033	-0.033	0.000	0.000	0.000	0.000
210	E	518	SER	0	0.053	0.028	5.469	-0.127	-0.127	0.000	0.000	0.000	0.000
211	E	519	ASN	0	0.015	0.014	6.054	-0.228	-0.228	0.000	0.000	0.000	0.000
212	E	520	LYS	1	0.878	0.936	6.470	0.148	0.148	0.000	0.000	0.000	0.000
213	E	521	GLY	0	0.036	0.015	2.812	-1.132	-0.446	0.394	-0.382	-0.698	0.001
214	E	522	MET	0	0.045	0.020	3.297	-2.495	-0.879	0.086	-0.629	-1.074	-0.007
215	E	523	GLU	-1	-0.956	-0.965	5.059	-0.543	-0.452	-0.001	-0.003	-0.087	0.000
216	E	524	HIS	0	-0.022	0.007	1.858	-16.518	-21.161	15.653	-5.105	-5.905	-0.046
217	E	525	LEU	0	0.030	0.014	2.396	-3.805	-0.729	3.649	-1.658	-5.068	0.005
218	E	526	TYR	0	0.042	0.028	3.240	-0.239	-0.398	0.175	0.553	-0.569	0.003
219	E	527	SER	0	-0.012	-0.005	6.304	-0.018	-0.018	0.000	0.000	0.000	0.000
220	E	528	MET	0	0.000	-0.017	3.639	0.305	0.588	0.001	-0.042	-0.243	0.000
221	E	529	LYS	1	0.988	0.984	6.119	0.219	0.219	0.000	0.000	0.000	0.000
222	E	530	CYS	0	-0.089	-0.030	8.436	-0.028	-0.028	0.000	0.000	0.000	0.000
223	E	531	LYS	1	0.734	0.860	9.556	0.537	0.537	0.000	0.000	0.000	0.000
224	E	532	ASN	0	-0.063	-0.034	11.124	0.026	0.026	0.000	0.000	0.000	0.000
225	E	533	VAL	0	0.000	0.001	8.205	-0.019	-0.019	0.000	0.000	0.000	0.000
226	E	534	VAL	0	-0.051	-0.024	5.454	0.039	0.039	0.000	0.000	0.000	0.000
227	E	535	PRO	0	-0.004	-0.001	7.475	-0.051	-0.051	0.000	0.000	0.000	0.000
228	E	536	LEU	0	-0.015	-0.020	9.453	0.036	0.036	0.000	0.000	0.000	0.000
229	E	537	TYR	0	-0.038	0.011	7.675	-0.051	-0.051	0.000	0.000	0.000	0.000
230	E	538	ASP	-1	-0.828	-0.928	10.678	-0.268	-0.268	0.000	0.000	0.000	0.000
231	E	539	LEU	0	-0.006	0.015	11.311	0.047	0.047	0.000	0.000	0.000	0.000
232	E	540	LEU	0	-0.012	-0.017	4.334	-0.210	0.026	0.000	-0.013	-0.223	0.000
233	E	541	LEU	0	-0.098	-0.061	8.066	0.171	0.171	0.000	0.000	0.000	0.000
234	E	542	GLU	-1	-0.970	-0.956	9.889	-0.203	-0.203	0.000	0.000	0.000	0.000
235	E	543	MET	0	-0.042	-0.029	8.584	0.049	0.049	0.000	0.000	0.000	0.000
236	E	544	LEU	-1	-0.961	-0.977	6.171	0.025	0.025	0.000	0.000	0.000	0.000

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