FMO DATABASE

FMODB ID: X63YZ

Calculation Name: 1ERE-D-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: estradiol

ligand 3-letter code: EST

PDB ID: 1ERE

Chain ID: D

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	-3147134.729864
FMO2-HF: Nuclear repulsion	3048997.340307
FMO2-HF: Total energy	-98137.389557
FMO2-MP2: Total energy	-98414.277408

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.
-111.154	-114.734	114.112	-51.730	-58.799	0.155

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

Summations of interaction energy for fragment #237(D: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.
-111.154	-114.734	114.112	-51.73	-58.799	-0.155

Interaction energy analysis for fragmet #237(D: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 : -0.175

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	D	309	SER	1	0.873	0.919	30.055	-0.051	-0.051	0.000	0.000	0.000	0.000
2	D	310	LEU	0	0.085	0.046	25.569	-0.001	-0.001	0.000	0.000	0.000	0.000
3	D	311	THR	0	0.038	0.020	29.467	0.006	0.006	0.000	0.000	0.000	0.000
4	D	312	ALA	0	0.042	0.024	27.024	0.001	0.001	0.000	0.000	0.000	0.000
5	D	313	ASP	-1	-0.777	-0.890	26.022	0.125	0.125	0.000	0.000	0.000	0.000
6	D	314	GLN	0	0.033	0.012	26.034	0.002	0.002	0.000	0.000	0.000	0.000
7	D	315	MET	0	-0.041	0.001	21.432	-0.009	-0.009	0.000	0.000	0.000	0.000
8	D	316	VAL	0	0.070	0.025	21.190	0.004	0.004	0.000	0.000	0.000	0.000
9	D	317	SER	0	0.021	0.004	20.817	0.009	0.009	0.000	0.000	0.000	0.000
10	D	318	ALA	0	-0.005	0.004	21.098	-0.006	-0.006	0.000	0.000	0.000	0.000
11	D	319	LEU	0	-0.044	-0.029	17.465	-0.015	-0.015	0.000	0.000	0.000	0.000
12	D	320	LEU	0	-0.018	-0.024	16.784	0.005	0.005	0.000	0.000	0.000	0.000
13	D	321	ASP	-1	-0.901	-0.939	17.183	0.038	0.038	0.000	0.000	0.000	0.000
14	D	322	ALA	0	-0.168	-0.078	16.068	-0.034	-0.034	0.000	0.000	0.000	0.000
15	D	323	GLU	-1	-0.885	-0.934	11.565	0.343	0.343	0.000	0.000	0.000	0.000
16	D	324	PRO	0	-0.023	-0.001	8.850	-0.060	-0.060	0.000	0.000	0.000	0.000
17	D	325	PRO	0	-0.015	0.001	10.460	0.107	0.107	0.000	0.000	0.000	0.000
18	D	326	ILE	0	0.011	-0.001	8.076	-0.134	-0.134	0.000	0.000	0.000	0.000
19	D	327	LEU	0	-0.044	-0.020	6.593	0.101	0.101	0.000	0.000	0.000	0.000
20	D	328	TYR	0	0.036	0.015	8.267	0.229	0.229	0.000	0.000	0.000	0.000
21	D	329	SER	0	-0.012	-0.029	8.728	-0.339	-0.339	0.000	0.000	0.000	0.000
22	D	330	GLU	-1	-0.805	-0.890	9.513	-0.573	-0.573	0.000	0.000	0.000	0.000
23	D	331	TYR	0	-0.060	-0.056	12.228	0.076	0.076	0.000	0.000	0.000	0.000
24	D	332	ASP	-1	-0.870	-0.895	14.262	-0.029	-0.029	0.000	0.000	0.000	0.000
25	D	333	PRO	0	-0.015	0.016	14.645	0.051	0.051	0.000	0.000	0.000	0.000
26	D	334	THR	0	0.003	-0.007	15.637	0.016	0.016	0.000	0.000	0.000	0.000
27	D	335	ARG	1	0.920	0.935	11.553	0.316	0.316	0.000	0.000	0.000	0.000
28	D	336	PRO	0	-0.015	0.008	15.763	0.041	0.041	0.000	0.000	0.000	0.000
29	D	337	PHE	0	0.044	0.018	10.352	-0.035	-0.035	0.000	0.000	0.000	0.000
30	D	338	SER	0	-0.008	-0.009	12.073	-0.010	-0.010	0.000	0.000	0.000	0.000
31	D	339	GLU	-1	-0.712	-0.843	8.653	-0.511	-0.511	0.000	0.000	0.000	0.000
32	D	340	ALA	0	0.034	0.004	8.617	0.023	0.023	0.000	0.000	0.000	0.000
33	D	341	SER	0	-0.081	-0.048	9.646	-0.018	-0.018	0.000	0.000	0.000	0.000
34	D	342	MET	0	0.015	0.015	6.210	0.003	0.003	0.000	0.000	0.000	0.000
35	D	343	MET	0	0.035	0.017	2.873	-3.939	-1.513	0.462	-0.889	-1.999	0.009
36	D	344	GLY	0	0.019	0.014	5.203	-0.239	-0.239	0.000	0.000	0.000	0.000
37	D	345	LEU	0	-0.024	-0.020	6.930	-0.328	-0.328	0.000	0.000	0.000	0.000
38	D	346	LEU	0	-0.008	0.005	2.547	-3.412	-0.666	0.834	-0.569	-3.011	0.001
39	D	347	THR	0	0.044	0.017	2.582	-7.719	-4.223	1.115	-1.664	-2.946	-0.023
40	D	348	ASN	0	-0.039	-0.027	3.933	-0.298	-0.142	0.001	0.001	-0.159	0.000
41	D	349	LEU	0	-0.049	-0.025	2.839	-0.786	0.562	0.183	-0.325	-1.206	0.001
42	D	350	ALA	0	0.035	0.013	2.503	-3.158	-0.964	1.178	-0.938	-2.434	0.000
43	D	351	ASP	-1	-0.879	-0.953	3.508	-0.272	-0.125	0.050	0.061	-0.258	0.001
44	D	352	ARG	1	0.900	0.940	6.446	2.049	2.049	0.000	0.000	0.000	0.000
45	D	353	GLU	-1	-0.818	-0.863	1.316	-36.524	-68.388	65.646	-29.937	-3.845	-0.132
46	D	354	LEU	0	0.023	0.024	5.931	0.830	0.830	0.000	0.000	0.000	0.000
47	D	355	VAL	0	0.018	0.015	8.250	0.353	0.353	0.000	0.000	0.000	0.000
48	D	356	HIS	0	-0.049	-0.033	8.493	0.298	0.298	0.000	0.000	0.000	0.000
49	D	357	MET	0	-0.020	-0.003	6.908	0.224	0.224	0.000	0.000	0.000	0.000
50	D	358	ILE	0	0.062	0.038	9.893	0.173	0.173	0.000	0.000	0.000	0.000
51	D	359	ASN	0	-0.054	-0.029	13.257	0.137	0.137	0.000	0.000	0.000	0.000
52	D	360	TRP	0	-0.025	-0.021	11.837	0.081	0.081	0.000	0.000	0.000	0.000
53	D	361	ALA	0	0.045	0.024	13.718	0.059	0.059	0.000	0.000	0.000	0.000
54	D	362	LYS	1	0.856	0.937	15.246	0.141	0.141	0.000	0.000	0.000	0.000
55	D	363	ARG	1	0.892	0.943	16.810	0.090	0.090	0.000	0.000	0.000	0.000
56	D	364	VAL	0	0.003	0.027	15.938	0.024	0.024	0.000	0.000	0.000	0.000
57	D	365	PRO	0	-0.033	-0.036	18.863	-0.011	-0.011	0.000	0.000	0.000	0.000
58	D	366	GLY	0	0.014	0.011	22.443	0.015	0.015	0.000	0.000	0.000	0.000
59	D	367	PHE	0	0.020	0.006	17.745	-0.007	-0.007	0.000	0.000	0.000	0.000
60	D	368	VAL	0	-0.014	-0.023	21.568	-0.012	-0.012	0.000	0.000	0.000	0.000
61	D	369	ASP	-1	-0.919	-0.944	23.465	0.005	0.005	0.000	0.000	0.000	0.000
62	D	370	LEU	0	-0.025	0.008	22.119	0.004	0.004	0.000	0.000	0.000	0.000
63	D	371	THR	0	-0.066	-0.033	25.607	-0.016	-0.016	0.000	0.000	0.000	0.000
64	D	372	LEU	0	-0.005	-0.018	23.841	-0.002	-0.002	0.000	0.000	0.000	0.000
65	D	373	HIS	0	0.004	-0.005	22.568	-0.010	-0.010	0.000	0.000	0.000	0.000
66	D	374	ASP	-1	-0.704	-0.819	21.283	-0.019	-0.019	0.000	0.000	0.000	0.000
67	D	375	GLN	0	-0.084	-0.051	19.721	-0.010	-0.010	0.000	0.000	0.000	0.000
68	D	376	VAL	0	0.027	0.011	17.206	0.001	0.001	0.000	0.000	0.000	0.000
69	D	377	HIS	0	0.030	0.046	16.488	-0.010	-0.010	0.000	0.000	0.000	0.000
70	D	378	LEU	0	-0.053	-0.029	16.056	0.013	0.013	0.000	0.000	0.000	0.000
71	D	379	LEU	0	-0.043	-0.025	12.532	0.028	0.028	0.000	0.000	0.000	0.000
72	D	380	GLU	-1	-0.881	-0.953	12.277	-0.082	-0.082	0.000	0.000	0.000	0.000
73	D	381	CYS	0	-0.089	-0.048	11.535	0.032	0.032	0.000	0.000	0.000	0.000
74	D	382	ALA	0	0.009	-0.001	11.262	0.034	0.034	0.000	0.000	0.000	0.000
75	D	383	TRP	0	0.027	0.010	3.932	-0.357	0.101	0.002	-0.037	-0.422	0.000
76	D	384	LEU	0	0.057	0.037	2.377	-2.000	-0.035	1.043	-0.441	-2.567	-0.002
77	D	385	GLU	-1	-0.848	-0.924	4.965	0.661	0.779	-0.001	-0.002	-0.115	0.000
78	D	386	ILE	0	-0.031	-0.011	6.811	0.292	0.292	0.000	0.000	0.000	0.000
79	D	387	LEU	0	-0.006	0.002	2.492	-3.432	-0.057	2.157	-1.439	-4.093	0.008
80	D	388	MET	0	-0.060	-0.023	2.171	-2.595	0.866	2.151	-1.274	-4.338	-0.008
81	D	389	ILE	0	-0.015	-0.008	3.828	0.059	0.236	0.005	0.023	-0.205	0.000
82	D	390	GLY	0	0.021	0.006	5.572	-0.199	-0.199	0.000	0.000	0.000	0.000
83	D	391	LEU	0	-0.004	0.015	2.149	-2.056	-1.343	3.470	-0.934	-3.249	0.001
84	D	392	VAL	0	-0.001	-0.005	4.399	-0.949	-0.819	0.000	-0.025	-0.105	0.000
85	D	393	TRP	0	-0.022	-0.014	7.378	-0.300	-0.300	0.000	0.000	0.000	0.000
86	D	394	ARG	1	0.887	0.954	2.155	-9.602	-8.158	2.366	-1.563	-2.246	0.018
87	D	395	SER	0	-0.028	-0.008	7.421	-0.194	-0.194	0.000	0.000	0.000	0.000
88	D	396	MET	0	0.003	0.025	9.864	-0.144	-0.144	0.000	0.000	0.000	0.000
89	D	397	GLU	-1	-0.924	-0.939	12.880	0.636	0.636	0.000	0.000	0.000	0.000
90	D	398	HIS	0	-0.053	-0.023	12.619	-0.124	-0.124	0.000	0.000	0.000	0.000
91	D	399	PRO	0	0.019	-0.015	13.144	0.093	0.093	0.000	0.000	0.000	0.000
92	D	400	GLY	0	-0.060	-0.022	13.778	-0.050	-0.050	0.000	0.000	0.000	0.000
93	D	401	LYS	1	0.874	0.931	11.417	-0.633	-0.633	0.000	0.000	0.000	0.000
94	D	402	LEU	0	0.033	0.016	5.085	0.017	0.017	0.000	0.000	0.000	0.000
95	D	403	LEU	0	-0.017	-0.006	8.150	-0.090	-0.090	0.000	0.000	0.000	0.000
96	D	404	PHE	0	0.012	0.005	2.545	-5.506	-1.314	2.354	-1.296	-5.249	0.015
97	D	405	ALA	0	0.045	0.008	5.025	-0.618	-0.538	-0.001	-0.005	-0.074	0.000
98	D	406	PRO	0	-0.006	0.007	7.639	0.174	0.174	0.000	0.000	0.000	0.000
99	D	407	ASN	0	-0.009	-0.018	10.877	0.011	0.011	0.000	0.000	0.000	0.000
100	D	408	LEU	0	-0.003	0.001	6.798	-0.070	-0.070	0.000	0.000	0.000	0.000
101	D	409	LEU	0	-0.025	-0.002	9.393	0.318	0.318	0.000	0.000	0.000	0.000
102	D	410	LEU	0	-0.024	0.004	6.703	-0.218	-0.218	0.000	0.000	0.000	0.000
103	D	411	ASP	-1	-0.804	-0.916	10.237	0.601	0.601	0.000	0.000	0.000	0.000
104	D	412	ARG	1	0.879	0.911	10.402	-0.400	-0.400	0.000	0.000	0.000	0.000
105	D	413	ASN	0	-0.082	-0.053	11.020	-0.098	-0.098	0.000	0.000	0.000	0.000
106	D	414	GLN	0	0.046	0.008	10.641	-0.031	-0.031	0.000	0.000	0.000	0.000
107	D	415	GLY	0	0.064	0.041	7.696	-0.046	-0.046	0.000	0.000	0.000	0.000
108	D	416	LYS	1	0.855	0.914	8.264	-0.353	-0.353	0.000	0.000	0.000	0.000
109	D	417	CYS	0	-0.087	-0.018	10.058	-0.057	-0.057	0.000	0.000	0.000	0.000
110	D	418	VAL	0	-0.009	0.001	5.026	-0.024	-0.024	0.000	0.000	0.000	0.000
111	D	419	GLU	-1	-0.847	-0.919	7.819	-0.585	-0.585	0.000	0.000	0.000	0.000
112	D	420	GLY	0	0.010	-0.001	6.682	-0.538	-0.538	0.000	0.000	0.000	0.000
113	D	421	MET	0	-0.003	0.012	3.033	-1.657	-0.476	1.181	-0.464	-1.898	-0.001
114	D	422	VAL	0	-0.029	-0.016	5.064	0.535	0.607	-0.001	0.000	-0.071	0.000
115	D	423	GLU	-1	-0.836	-0.923	8.174	-0.087	-0.087	0.000	0.000	0.000	0.000
116	D	424	ILE	0	0.023	0.019	2.083	-0.924	-0.418	2.390	-0.540	-2.357	0.003
117	D	425	PHE	0	0.028	-0.015	3.872	-0.115	0.389	0.002	-0.048	-0.458	0.000
118	D	426	ASP	-1	-0.799	-0.856	6.902	0.525	0.525	0.000	0.000	0.000	0.000
119	D	427	MET	0	-0.060	-0.023	6.846	-0.006	-0.006	0.000	0.000	0.000	0.000
120	D	428	LEU	0	0.060	0.022	2.636	-1.028	-0.078	0.312	-0.186	-1.077	0.000
121	D	429	LEU	0	-0.011	-0.005	7.183	-0.110	-0.110	0.000	0.000	0.000	0.000
122	D	430	ALA	0	-0.021	-0.004	10.001	-0.095	-0.095	0.000	0.000	0.000	0.000
123	D	431	THR	0	-0.011	-0.017	9.252	-0.138	-0.138	0.000	0.000	0.000	0.000
124	D	432	SER	0	-0.014	0.003	9.048	-0.124	-0.124	0.000	0.000	0.000	0.000
125	D	433	SER	0	-0.036	-0.030	10.937	-0.125	-0.125	0.000	0.000	0.000	0.000
126	D	434	ARG	1	0.938	0.972	14.221	-0.474	-0.474	0.000	0.000	0.000	0.000
127	D	435	PHE	0	0.078	0.003	10.492	-0.085	-0.085	0.000	0.000	0.000	0.000
128	D	436	ARG	1	0.922	0.955	13.693	-0.754	-0.754	0.000	0.000	0.000	0.000
129	D	437	MET	0	-0.079	-0.036	16.886	-0.075	-0.075	0.000	0.000	0.000	0.000
130	D	438	MET	0	-0.108	-0.034	18.493	-0.039	-0.039	0.000	0.000	0.000	0.000
131	D	439	ASN	0	0.027	0.022	19.295	0.002	0.002	0.000	0.000	0.000	0.000
132	D	440	LEU	0	-0.041	-0.011	13.729	-0.037	-0.037	0.000	0.000	0.000	0.000
133	D	441	GLN	0	0.037	0.010	17.311	0.007	0.007	0.000	0.000	0.000	0.000
134	D	442	GLY	0	0.064	0.023	15.873	0.039	0.039	0.000	0.000	0.000	0.000
135	D	443	GLU	-1	-0.879	-0.960	16.623	0.279	0.279	0.000	0.000	0.000	0.000
136	D	444	GLU	-1	-0.746	-0.823	17.997	0.335	0.335	0.000	0.000	0.000	0.000
137	D	445	PHE	0	-0.018	-0.007	9.134	0.018	0.018	0.000	0.000	0.000	0.000
138	D	446	VAL	0	0.037	0.011	13.817	0.022	0.022	0.000	0.000	0.000	0.000
139	D	447	CYS	0	-0.040	-0.017	15.269	-0.046	-0.046	0.000	0.000	0.000	0.000
140	D	448	LEU	0	0.010	-0.001	13.901	-0.026	-0.026	0.000	0.000	0.000	0.000
141	D	449	LYS	1	0.902	0.972	9.404	-0.470	-0.470	0.000	0.000	0.000	0.000
142	D	450	SER	0	0.050	0.019	12.637	-0.047	-0.047	0.000	0.000	0.000	0.000
143	D	451	ILE	0	-0.062	-0.024	15.720	-0.034	-0.034	0.000	0.000	0.000	0.000
144	D	452	ILE	0	-0.028	-0.014	10.559	-0.028	-0.028	0.000	0.000	0.000	0.000
145	D	453	LEU	0	-0.011	0.006	13.883	-0.030	-0.030	0.000	0.000	0.000	0.000
146	D	454	LEU	0	0.003	-0.005	14.751	-0.040	-0.040	0.000	0.000	0.000	0.000
147	D	455	ASN	0	-0.009	-0.029	17.060	-0.046	-0.046	0.000	0.000	0.000	0.000
148	D	456	SER	0	-0.087	-0.050	12.959	-0.016	-0.016	0.000	0.000	0.000	0.000
149	D	457	GLY	0	0.038	0.006	16.078	-0.017	-0.017	0.000	0.000	0.000	0.000
150	D	458	VAL	0	0.039	0.049	18.038	-0.020	-0.020	0.000	0.000	0.000	0.000
151	D	459	TYR	0	-0.096	-0.061	20.568	-0.019	-0.019	0.000	0.000	0.000	0.000
152	D	460	THR	0	-0.026	-0.038	17.990	-0.006	-0.006	0.000	0.000	0.000	0.000
153	D	461	PHE	0	0.020	0.030	21.159	-0.006	-0.006	0.000	0.000	0.000	0.000
154	D	462	LEU	0	-0.017	0.011	22.528	-0.010	-0.010	0.000	0.000	0.000	0.000
155	D	463	SER	0	0.019	0.000	25.292	0.004	0.004	0.000	0.000	0.000	0.000
156	D	464	SER	0	-0.044	-0.026	26.814	-0.001	-0.001	0.000	0.000	0.000	0.000
157	D	465	THR	0	-0.002	-0.021	30.584	0.003	0.003	0.000	0.000	0.000	0.000
158	D	466	LEU	0	0.019	0.010	32.005	0.003	0.003	0.000	0.000	0.000	0.000
159	D	467	LYS	1	1.011	1.015	30.572	0.027	0.027	0.000	0.000	0.000	0.000
160	D	468	SER	0	0.005	-0.016	28.013	0.001	0.001	0.000	0.000	0.000	0.000
161	D	469	LEU	0	-0.062	-0.024	29.010	0.007	0.007	0.000	0.000	0.000	0.000
162	D	470	GLU	-1	-0.874	-0.929	31.247	0.008	0.008	0.000	0.000	0.000	0.000
163	D	471	GLU	-1	-0.794	-0.922	26.222	0.001	0.001	0.000	0.000	0.000	0.000
164	D	472	LYS	1	0.890	0.943	25.462	-0.025	-0.025	0.000	0.000	0.000	0.000
165	D	473	ASP	-1	-0.907	-0.948	27.138	0.049	0.049	0.000	0.000	0.000	0.000
166	D	474	HIS	0	-0.081	-0.028	26.126	0.012	0.012	0.000	0.000	0.000	0.000
167	D	475	ILE	0	0.043	0.016	21.924	0.009	0.009	0.000	0.000	0.000	0.000
168	D	476	HIS	0	0.017	-0.001	24.439	0.019	0.019	0.000	0.000	0.000	0.000
169	D	477	ARG	1	0.925	0.965	26.323	-0.041	-0.041	0.000	0.000	0.000	0.000
170	D	478	VAL	0	-0.025	-0.012	22.802	0.006	0.006	0.000	0.000	0.000	0.000
171	D	479	LEU	0	-0.010	-0.003	19.990	0.018	0.018	0.000	0.000	0.000	0.000
172	D	480	ASP	-1	-0.893	-0.929	23.551	0.118	0.118	0.000	0.000	0.000	0.000
173	D	481	LYS	1	0.886	0.962	25.798	-0.093	-0.093	0.000	0.000	0.000	0.000
174	D	482	ILE	0	0.024	-0.001	19.676	0.006	0.006	0.000	0.000	0.000	0.000
175	D	483	THR	0	-0.007	-0.006	23.125	0.024	0.024	0.000	0.000	0.000	0.000
176	D	484	ASP	-1	-0.943	-0.975	24.404	0.119	0.119	0.000	0.000	0.000	0.000
177	D	485	THR	0	-0.118	-0.083	23.272	-0.006	-0.006	0.000	0.000	0.000	0.000
178	D	486	LEU	0	0.036	0.013	19.626	0.006	0.006	0.000	0.000	0.000	0.000
179	D	487	ILE	0	-0.005	0.007	23.528	0.006	0.006	0.000	0.000	0.000	0.000
180	D	488	HIS	0	-0.060	-0.031	26.925	-0.004	-0.004	0.000	0.000	0.000	0.000
181	D	489	LEU	0	-0.016	-0.008	21.816	-0.005	-0.005	0.000	0.000	0.000	0.000
182	D	490	MET	0	-0.021	-0.006	22.653	-0.006	-0.006	0.000	0.000	0.000	0.000
183	D	491	ALA	0	-0.006	0.000	26.707	-0.004	-0.004	0.000	0.000	0.000	0.000
184	D	492	LYS	1	0.868	0.957	28.284	-0.136	-0.136	0.000	0.000	0.000	0.000
185	D	493	ALA	0	-0.026	-0.012	26.778	-0.004	-0.004	0.000	0.000	0.000	0.000
186	D	494	GLY	0	-0.041	-0.025	28.892	-0.001	-0.001	0.000	0.000	0.000	0.000
187	D	495	LEU	0	-0.008	0.000	26.113	0.004	0.004	0.000	0.000	0.000	0.000
188	D	496	THR	0	-0.030	-0.002	30.805	-0.006	-0.006	0.000	0.000	0.000	0.000
189	D	497	LEU	0	0.087	0.026	31.824	0.008	0.008	0.000	0.000	0.000	0.000
190	D	498	GLN	0	0.017	0.008	32.023	0.001	0.001	0.000	0.000	0.000	0.000
191	D	499	GLN	0	-0.006	-0.013	29.234	0.007	0.007	0.000	0.000	0.000	0.000
192	D	500	GLN	0	-0.009	-0.006	27.700	0.012	0.012	0.000	0.000	0.000	0.000
193	D	501	HIS	0	0.070	0.027	26.884	0.006	0.006	0.000	0.000	0.000	0.000
194	D	502	GLN	0	-0.081	-0.040	26.927	-0.002	-0.002	0.000	0.000	0.000	0.000
195	D	503	ARG	1	0.771	0.828	20.249	-0.313	-0.313	0.000	0.000	0.000	0.000
196	D	504	LEU	0	0.047	0.034	22.237	0.026	0.026	0.000	0.000	0.000	0.000
197	D	505	ALA	0	0.036	0.017	21.806	0.020	0.020	0.000	0.000	0.000	0.000
198	D	506	GLN	0	-0.086	-0.054	21.239	0.032	0.032	0.000	0.000	0.000	0.000
199	D	507	LEU	0	-0.020	-0.006	17.256	0.033	0.033	0.000	0.000	0.000	0.000
200	D	508	LEU	0	0.064	0.022	16.972	0.042	0.042	0.000	0.000	0.000	0.000
201	D	509	LEU	0	-0.014	-0.012	17.486	0.009	0.009	0.000	0.000	0.000	0.000
202	D	510	ILE	0	-0.043	-0.017	12.769	0.007	0.007	0.000	0.000	0.000	0.000
203	D	511	LEU	0	0.035	0.015	12.974	0.058	0.058	0.000	0.000	0.000	0.000
204	D	512	SER	0	0.015	0.020	13.092	-0.005	-0.005	0.000	0.000	0.000	0.000
205	D	513	HIS	0	-0.029	-0.011	12.213	-0.015	-0.015	0.000	0.000	0.000	0.000
206	D	514	ILE	0	0.019	0.010	7.912	0.031	0.031	0.000	0.000	0.000	0.000
207	D	515	ARG	1	0.966	0.992	8.932	-0.205	-0.205	0.000	0.000	0.000	0.000
208	D	516	HIS	0	-0.057	-0.025	9.999	-0.116	-0.116	0.000	0.000	0.000	0.000
209	D	517	MET	0	-0.022	-0.032	6.203	-0.013	-0.013	0.000	0.000	0.000	0.000
210	D	518	SER	0	0.048	0.027	5.453	-0.050	-0.050	0.000	0.000	0.000	0.000
211	D	519	ASN	0	0.031	0.022	6.065	-0.188	-0.188	0.000	0.000	0.000	0.000
212	D	520	LYS	1	0.874	0.936	6.430	0.030	0.030	0.000	0.000	0.000	0.000
213	D	521	GLY	0	0.030	0.014	2.777	-1.148	-0.445	0.432	-0.413	-0.721	0.001
214	D	522	MET	0	0.046	0.019	3.360	-1.886	-0.467	0.070	-0.498	-0.990	-0.006
215	D	523	GLU	-1	-0.958	-0.970	5.073	-0.350	-0.262	-0.001	-0.003	-0.084	0.000
216	D	524	HIS	0	-0.014	0.028	1.745	-17.107	-26.451	22.927	-7.167	-6.416	-0.050
217	D	525	LEU	0	0.019	0.009	2.390	-3.837	-0.594	3.594	-1.703	-5.134	0.006
218	D	526	TYR	0	0.056	0.030	3.284	-0.578	-0.782	0.190	0.604	-0.590	0.003
219	D	527	SER	0	0.001	0.003	6.220	-0.103	-0.103	0.000	0.000	0.000	0.000
220	D	528	MET	0	-0.004	-0.012	3.625	0.205	0.499	0.001	-0.046	-0.249	0.000
221	D	529	LYS	1	0.982	0.980	6.131	0.125	0.125	0.000	0.000	0.000	0.000
222	D	530	CYS	0	-0.089	-0.031	8.500	-0.052	-0.052	0.000	0.000	0.000	0.000
223	D	531	LYS	1	0.733	0.852	9.559	0.471	0.471	0.000	0.000	0.000	0.000
224	D	532	ASN	0	-0.056	-0.028	11.151	0.016	0.016	0.000	0.000	0.000	0.000
225	D	533	VAL	0	-0.011	-0.007	8.173	-0.024	-0.024	0.000	0.000	0.000	0.000
226	D	534	VAL	0	-0.054	-0.027	5.551	0.019	0.019	0.000	0.000	0.000	0.000
227	D	535	PRO	0	-0.012	-0.008	7.518	-0.037	-0.037	0.000	0.000	0.000	0.000
228	D	536	LEU	0	-0.014	-0.017	9.510	0.026	0.026	0.000	0.000	0.000	0.000
229	D	537	TYR	0	-0.043	0.003	7.695	-0.049	-0.049	0.000	0.000	0.000	0.000
230	D	538	ASP	-1	-0.824	-0.922	10.760	-0.320	-0.320	0.000	0.000	0.000	0.000
231	D	539	LEU	0	-0.007	0.013	11.182	0.052	0.052	0.000	0.000	0.000	0.000
232	D	540	LEU	0	-0.010	-0.016	4.365	-0.229	0.017	0.000	-0.013	-0.233	0.000
233	D	541	LEU	0	-0.091	-0.057	7.999	0.192	0.192	0.000	0.000	0.000	0.000
234	D	542	GLU	-1	-0.966	-0.956	9.824	-0.244	-0.244	0.000	0.000	0.000	0.000
235	D	543	MET	0	-0.051	-0.034	8.542	0.054	0.054	0.000	0.000	0.000	0.000
236	D	544	LEU	-1	-0.954	-0.973	6.170	0.088	0.088	0.000	0.000	0.000	0.000

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