FMO DATABASE

FMODB ID: XQ8VY

Calculation Name: 1ERE-A-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: estradiol

ligand 3-letter code: EST

PDB ID: 1ERE

Chain ID: A

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	-3146122.745044
FMO2-HF: Nuclear repulsion	3047985.452878
FMO2-HF: Total energy	-98137.292165
FMO2-MP2: Total energy	-98414.457659

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.
-110.521	-110.790	110.814	-51.648	-58.903	0.160

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

Summations of interaction energy for fragment #237(A: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.
-110.521	-110.79	110.814	-51.648	-58.903	-0.16

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.158 / q_NPA : -0.166

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	0.872	0.916	30.058	-0.062	-0.062	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.087	0.050	25.579	-0.002	-0.002	0.000	0.000	0.000	0.000
3	A	311	THR	0	0.040	0.017	29.462	0.007	0.007	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.038	0.022	26.996	0.002	0.002	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.774	-0.891	25.989	0.137	0.137	0.000	0.000	0.000	0.000
6	A	314	GLN	0	0.029	0.013	26.017	0.003	0.003	0.000	0.000	0.000	0.000
7	A	315	MET	0	-0.028	0.005	21.427	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.065	0.027	21.146	0.006	0.006	0.000	0.000	0.000	0.000
9	A	317	SER	0	0.032	0.011	20.807	0.012	0.012	0.000	0.000	0.000	0.000
10	A	318	ALA	0	-0.019	0.000	21.068	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.029	-0.026	17.376	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.034	-0.032	16.762	0.010	0.010	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.908	-0.944	17.129	0.063	0.063	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.162	-0.073	16.009	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.884	-0.934	11.493	0.423	0.423	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.011	0.009	8.848	-0.060	-0.060	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.015	0.000	10.413	0.102	0.102	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.009	0.001	8.080	-0.101	-0.101	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.035	-0.017	6.479	0.117	0.117	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.006	-0.003	8.296	0.251	0.251	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.021	0.017	8.264	-0.332	-0.332	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.789	-0.881	8.206	-1.112	-1.112	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.007	-0.021	11.410	0.100	0.100	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.787	-0.863	12.079	-0.166	-0.166	0.000	0.000	0.000	0.000
25	A	333	PRO	0	0.017	0.019	13.657	0.067	0.067	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.045	-0.045	15.784	0.006	0.006	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.833	0.929	15.210	0.269	0.269	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.030	-0.012	16.236	0.024	0.024	0.000	0.000	0.000	0.000
29	A	337	PHE	0	-0.004	0.001	11.604	0.002	0.002	0.000	0.000	0.000	0.000
30	A	338	SER	0	0.014	0.006	12.078	0.006	0.006	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.736	-0.859	8.624	-0.559	-0.559	0.000	0.000	0.000	0.000
32	A	340	ALA	0	0.039	0.004	8.589	0.018	0.018	0.000	0.000	0.000	0.000
33	A	341	SER	0	-0.077	-0.062	9.616	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.015	0.012	6.201	0.017	0.017	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.022	0.012	2.795	-4.189	-1.680	0.502	-0.975	-2.037	0.011
36	A	344	GLY	0	0.022	0.013	5.186	-0.342	-0.231	-0.001	-0.001	-0.109	0.000
37	A	345	LEU	0	-0.016	-0.010	6.983	-0.307	-0.307	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.008	0.005	2.536	-3.443	-0.698	0.883	-0.578	-3.051	0.001
39	A	347	THR	0	0.051	0.016	2.606	-7.798	-4.219	0.989	-1.728	-2.841	-0.024
40	A	348	ASN	0	-0.026	-0.017	3.969	-0.293	-0.138	0.001	-0.001	-0.155	0.000
41	A	349	LEU	0	-0.040	-0.019	2.834	-0.703	0.567	0.137	-0.294	-1.113	0.001
42	A	350	ALA	0	0.025	0.007	2.503	-3.348	-1.110	1.414	-1.024	-2.629	0.000
43	A	351	ASP	-1	-0.876	-0.958	3.443	-0.183	-0.076	0.060	0.108	-0.276	0.001
44	A	352	ARG	1	0.846	0.904	6.471	2.055	2.055	0.000	0.000	0.000	0.000
45	A	353	GLU	-1	-0.823	-0.873	1.310	-35.291	-69.360	68.884	-31.055	-3.760	-0.133
46	A	354	LEU	0	0.020	0.019	5.877	0.830	0.830	0.000	0.000	0.000	0.000
47	A	355	VAL	0	0.030	0.025	8.160	0.347	0.347	0.000	0.000	0.000	0.000
48	A	356	HIS	0	-0.057	-0.039	8.476	0.286	0.286	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.015	0.003	6.843	0.201	0.201	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.064	0.041	9.823	0.162	0.162	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.056	-0.032	13.178	0.126	0.126	0.000	0.000	0.000	0.000
52	A	360	TRP	0	-0.029	-0.018	11.751	0.081	0.081	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.052	0.022	13.573	0.051	0.051	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.845	0.932	15.175	0.109	0.109	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.900	0.951	16.765	0.048	0.048	0.000	0.000	0.000	0.000
56	A	364	VAL	0	-0.008	0.016	15.822	0.023	0.023	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.033	-0.035	18.847	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.011	0.010	22.360	0.015	0.015	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.023	0.007	17.622	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	368	VAL	0	-0.019	-0.024	21.530	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.910	-0.943	23.410	0.019	0.019	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.029	0.003	22.068	0.002	0.002	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.069	-0.034	25.568	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	372	LEU	0	-0.008	-0.021	23.725	0.000	0.000	0.000	0.000	0.000	0.000
65	A	373	HIS	0	-0.007	-0.012	22.622	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.793	-0.878	21.338	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.079	-0.046	19.621	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.023	0.006	17.285	0.003	0.003	0.000	0.000	0.000	0.000
69	A	377	HIS	0	0.020	0.033	16.578	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.049	-0.029	16.075	0.013	0.013	0.000	0.000	0.000	0.000
71	A	379	LEU	0	-0.058	-0.029	12.488	0.031	0.031	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.876	-0.953	12.366	-0.062	-0.062	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.088	-0.045	11.582	0.024	0.024	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.006	-0.001	11.249	0.031	0.031	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.018	0.007	3.980	-0.314	0.123	0.001	-0.032	-0.407	0.000
76	A	384	LEU	0	0.060	0.034	2.386	-1.995	-0.001	0.961	-0.429	-2.526	-0.002
77	A	385	GLU	-1	-0.839	-0.910	4.949	0.644	0.763	-0.001	-0.002	-0.117	0.000
78	A	386	ILE	0	-0.026	-0.006	6.682	0.319	0.319	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.007	-0.001	2.409	-3.950	-0.256	2.483	-1.664	-4.513	0.010
80	A	388	MET	0	-0.065	-0.023	2.103	-2.745	0.776	2.820	-1.483	-4.857	-0.012
81	A	389	ILE	0	-0.016	-0.011	3.836	0.109	0.290	0.004	0.026	-0.212	0.000
82	A	390	GLY	0	0.031	0.010	5.557	-0.205	-0.205	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.009	0.013	2.125	-1.983	-1.568	3.857	-0.977	-3.296	0.002
84	A	392	VAL	0	-0.007	-0.012	4.468	-0.937	-0.819	0.000	-0.020	-0.098	0.000
85	A	393	TRP	0	-0.016	-0.013	7.392	-0.301	-0.301	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.882	0.956	2.272	-8.821	-6.811	1.442	-1.433	-2.019	0.016
87	A	395	SER	0	-0.032	-0.014	7.358	-0.186	-0.186	0.000	0.000	0.000	0.000
88	A	396	MET	0	-0.009	0.021	9.923	-0.147	-0.147	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.920	-0.942	12.879	0.629	0.629	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.060	-0.028	12.556	-0.126	-0.126	0.000	0.000	0.000	0.000
91	A	399	PRO	0	0.018	-0.014	13.112	0.090	0.090	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.066	-0.031	13.756	-0.047	-0.047	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.878	0.933	11.363	-0.614	-0.614	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.037	0.023	5.024	0.021	0.021	0.000	0.000	0.000	0.000
95	A	403	LEU	0	-0.020	-0.009	8.124	-0.122	-0.122	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.019	0.013	2.548	-5.540	-1.342	2.166	-1.295	-5.070	0.014
97	A	405	ALA	0	0.045	0.016	5.066	-0.545	-0.474	-0.001	-0.006	-0.065	0.000
98	A	406	PRO	0	0.015	0.016	7.717	0.168	0.168	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.020	-0.019	10.865	0.006	0.006	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.023	-0.016	6.937	-0.122	-0.122	0.000	0.000	0.000	0.000
101	A	409	LEU	0	-0.017	0.003	9.428	0.282	0.282	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.005	0.019	6.708	-0.198	-0.198	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.804	-0.920	10.200	0.573	0.573	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.899	0.924	10.357	-0.388	-0.388	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.082	-0.048	11.027	-0.101	-0.101	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.045	0.001	10.680	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.079	0.048	7.772	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.843	0.907	8.296	-0.330	-0.330	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.068	-0.012	9.947	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.026	-0.003	5.023	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.842	-0.919	7.879	-0.605	-0.605	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.007	-0.005	6.711	-0.546	-0.546	0.000	0.000	0.000	0.000
113	A	421	MET	0	0.012	0.022	3.179	-1.670	-0.351	0.800	-0.401	-1.719	-0.001
114	A	422	VAL	0	-0.043	-0.020	5.057	0.553	0.620	-0.001	0.000	-0.066	0.000
115	A	423	GLU	-1	-0.844	-0.928	8.062	-0.107	-0.107	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.036	0.023	2.083	-0.967	-0.348	2.331	-0.549	-2.401	0.002
117	A	425	PHE	0	0.030	-0.005	3.816	-0.117	0.401	0.002	-0.052	-0.468	0.000
118	A	426	ASP	-1	-0.798	-0.864	6.902	0.544	0.544	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.068	-0.024	6.786	0.000	0.000	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.066	0.031	2.598	-1.036	-0.093	0.355	-0.193	-1.105	0.000
121	A	429	LEU	0	-0.020	-0.009	7.197	-0.129	-0.129	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.031	-0.010	9.985	-0.095	-0.095	0.000	0.000	0.000	0.000
123	A	431	THR	0	-0.010	-0.019	9.257	-0.131	-0.131	0.000	0.000	0.000	0.000
124	A	432	SER	0	0.000	0.010	9.079	-0.132	-0.132	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.017	-0.026	10.931	-0.127	-0.127	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.920	0.966	14.145	-0.483	-0.483	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.080	0.007	10.538	-0.085	-0.085	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.920	0.961	13.702	-0.749	-0.749	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.077	-0.041	16.881	-0.075	-0.075	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.111	-0.033	18.413	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.030	0.023	19.353	0.002	0.002	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.034	-0.011	13.752	-0.036	-0.036	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.038	0.014	17.312	0.010	0.010	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.067	0.029	15.921	0.040	0.040	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.881	-0.961	16.685	0.295	0.295	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.748	-0.818	18.050	0.344	0.344	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.020	-0.012	9.149	0.019	0.019	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.040	0.014	13.817	0.028	0.028	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.034	-0.008	15.247	-0.046	-0.046	0.000	0.000	0.000	0.000
140	A	448	LEU	0	0.001	-0.007	13.938	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.901	0.969	9.471	-0.564	-0.564	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.030	0.010	12.570	-0.051	-0.051	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.052	-0.026	15.687	-0.036	-0.036	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.035	-0.018	10.529	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.006	0.008	13.844	-0.033	-0.033	0.000	0.000	0.000	0.000
146	A	454	LEU	0	-0.001	-0.008	14.664	-0.042	-0.042	0.000	0.000	0.000	0.000
147	A	455	ASN	0	-0.017	-0.026	17.105	-0.050	-0.050	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.077	-0.053	12.964	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.043	0.007	16.087	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.055	0.056	18.013	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.104	-0.062	20.736	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.007	-0.017	18.489	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.041	0.042	21.495	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	462	LEU	0	0.037	0.008	23.682	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	463	SER	0	-0.015	0.000	25.576	0.006	0.006	0.000	0.000	0.000	0.000
156	A	464	SER	0	-0.083	-0.044	28.508	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	465	THR	0	0.044	0.015	30.514	0.005	0.005	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.019	-0.006	32.290	0.001	0.001	0.000	0.000	0.000	0.000
159	A	467	LYS	1	1.024	1.023	30.603	0.019	0.019	0.000	0.000	0.000	0.000
160	A	468	SER	0	0.064	0.036	27.690	0.001	0.001	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.063	-0.021	29.079	0.007	0.007	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.873	-0.937	31.288	0.016	0.016	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.795	-0.916	26.292	0.013	0.013	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.881	0.936	25.421	-0.031	-0.031	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.895	-0.942	27.140	0.056	0.056	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.091	-0.028	25.992	0.012	0.012	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.038	0.017	21.920	0.009	0.009	0.000	0.000	0.000	0.000
168	A	476	HIS	0	0.021	-0.002	24.545	0.020	0.020	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.930	0.970	26.372	-0.049	-0.049	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.038	-0.019	22.745	0.006	0.006	0.000	0.000	0.000	0.000
171	A	479	LEU	0	-0.003	0.001	19.902	0.018	0.018	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.879	-0.926	23.473	0.127	0.127	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.879	0.960	25.774	-0.104	-0.104	0.000	0.000	0.000	0.000
174	A	482	ILE	0	0.011	-0.004	19.633	0.008	0.008	0.000	0.000	0.000	0.000
175	A	483	THR	0	0.001	-0.001	23.089	0.023	0.023	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.925	-0.970	24.353	0.129	0.129	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.125	-0.078	23.256	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.029	0.005	19.646	0.006	0.006	0.000	0.000	0.000	0.000
179	A	487	ILE	0	0.013	0.014	23.540	0.004	0.004	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.077	-0.034	26.916	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.009	-0.014	21.805	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.025	-0.005	22.758	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.014	-0.002	26.763	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.880	0.960	28.358	-0.145	-0.145	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.031	-0.010	26.811	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.047	-0.035	28.938	0.000	0.000	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.006	0.004	26.137	0.003	0.003	0.000	0.000	0.000	0.000
188	A	496	THR	0	-0.010	-0.005	30.821	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.075	0.025	31.821	0.008	0.008	0.000	0.000	0.000	0.000
190	A	498	GLN	0	0.005	0.007	32.107	0.000	0.000	0.000	0.000	0.000	0.000
191	A	499	GLN	0	-0.005	-0.014	29.303	0.008	0.008	0.000	0.000	0.000	0.000
192	A	500	GLN	0	-0.008	-0.008	27.728	0.013	0.013	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.083	0.037	26.869	0.006	0.006	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.086	-0.041	26.942	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.768	0.824	20.406	-0.319	-0.319	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.042	0.025	22.290	0.026	0.026	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.036	0.023	21.806	0.021	0.021	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.076	-0.059	21.263	0.032	0.032	0.000	0.000	0.000	0.000
199	A	507	LEU	0	-0.019	-0.003	17.282	0.035	0.035	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.051	0.017	16.969	0.044	0.044	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.021	-0.014	17.583	0.006	0.006	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.051	-0.020	12.762	0.006	0.006	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.036	0.015	12.997	0.057	0.057	0.000	0.000	0.000	0.000
204	A	512	SER	0	0.008	0.017	13.059	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	513	HIS	0	0.000	0.000	12.215	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.009	0.013	7.965	0.031	0.031	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.957	0.992	8.947	-0.215	-0.215	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.056	-0.031	9.953	-0.123	-0.123	0.000	0.000	0.000	0.000
209	A	517	MET	0	-0.014	-0.030	6.250	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.050	0.032	5.547	-0.086	-0.086	0.000	0.000	0.000	0.000
211	A	519	ASN	0	0.028	0.017	6.059	-0.213	-0.213	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.870	0.932	6.455	0.052	0.052	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.032	0.012	2.756	-1.150	-0.448	0.398	-0.390	-0.709	0.000
214	A	522	MET	0	0.034	0.014	3.313	-2.400	-0.753	0.091	-0.653	-1.085	-0.008
215	A	523	GLU	-1	-0.936	-0.962	5.109	-0.416	-0.334	-0.001	-0.003	-0.078	0.000
216	A	524	HIS	0	-0.030	0.015	1.838	-16.272	-21.346	16.346	-5.331	-5.941	-0.047
217	A	525	LEU	0	0.024	0.011	2.381	-4.097	-0.986	3.709	-1.698	-5.122	0.006
218	A	526	TYR	0	0.057	0.033	3.238	-0.368	-0.517	0.181	0.546	-0.577	0.003
219	A	527	SER	0	-0.007	-0.001	6.188	-0.059	-0.059	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.007	-0.018	3.609	0.247	0.548	0.002	-0.049	-0.253	0.000
221	A	529	LYS	1	0.985	0.980	6.124	0.174	0.174	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.088	-0.030	8.449	-0.040	-0.040	0.000	0.000	0.000	0.000
223	A	531	LYS	1	0.736	0.860	9.558	0.505	0.505	0.000	0.000	0.000	0.000
224	A	532	ASN	0	-0.068	-0.035	11.119	0.020	0.020	0.000	0.000	0.000	0.000
225	A	533	VAL	0	-0.003	0.000	8.181	-0.022	-0.022	0.000	0.000	0.000	0.000
226	A	534	VAL	0	-0.052	-0.026	5.508	0.026	0.026	0.000	0.000	0.000	0.000
227	A	535	PRO	0	-0.012	-0.007	7.470	-0.041	-0.041	0.000	0.000	0.000	0.000
228	A	536	LEU	0	-0.012	-0.016	9.486	0.034	0.034	0.000	0.000	0.000	0.000
229	A	537	TYR	0	-0.035	0.006	7.708	-0.057	-0.057	0.000	0.000	0.000	0.000
230	A	538	ASP	-1	-0.831	-0.923	10.768	-0.300	-0.300	0.000	0.000	0.000	0.000
231	A	539	LEU	0	0.003	0.018	11.205	0.053	0.053	0.000	0.000	0.000	0.000
232	A	540	LEU	0	-0.013	-0.014	4.356	-0.214	0.028	0.000	-0.012	-0.228	0.000
233	A	541	LEU	0	-0.095	-0.060	8.163	0.183	0.183	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.976	-0.961	9.888	-0.226	-0.226	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.041	-0.031	8.606	0.057	0.057	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.960	-0.978	6.239	0.060	0.060	0.000	0.000	0.000	0.000

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