FMO DATABASE

FMODB ID: P7QKP

Calculation Name: 4J24-A-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: estradiol

ligand 3-letter code: EST

PDB ID: 4J24

Chain ID: A

ChEMBL ID: CHEMBL242

UniProt ID: Q92731

Base Structure: X-ray

Registration Date: 2017-06-23

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. 1.2017021

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	235
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3085824.197254
FMO2-HF: Nuclear repulsion	2989428.238289
FMO2-HF: Total energy	-96395.958965
FMO2-MP2: Total energy	-96666.591255

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.
-80.442	-62.922	74.119	-27.055	-64.592	0.071

Interactive mode: IFIE and PIEDA for fragment #235(K:600:EST)

Summations of interaction energy for fragment #235(K: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.
-80.442	-62.922	74.119	-27.055	-64.592	-0.071

Interaction energy analysis for fragmet #235(K:600:EST)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.073 / q_NPA : -0.079

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	K	264	SER	1	0.843	0.904	29.490	-0.041	-0.041	0.000	0.000	0.000	0.000
2	K	265	PRO	0	0.159	0.062	26.233	-0.003	-0.003	0.000	0.000	0.000	0.000
3	K	266	GLU	-1	-0.778	-0.870	24.760	0.077	0.077	0.000	0.000	0.000	0.000
4	K	267	GLN	0	0.051	0.020	24.434	0.003	0.003	0.000	0.000	0.000	0.000
5	K	268	LEU	0	0.028	0.044	22.533	-0.005	-0.005	0.000	0.000	0.000	0.000
6	K	269	VAL	0	0.033	-0.009	19.100	-0.002	-0.002	0.000	0.000	0.000	0.000
7	K	270	LEU	0	-0.070	-0.012	19.758	0.010	0.010	0.000	0.000	0.000	0.000
8	K	271	THR	0	0.026	0.005	20.022	-0.009	-0.009	0.000	0.000	0.000	0.000
9	K	272	LEU	0	-0.013	-0.019	16.902	-0.010	-0.010	0.000	0.000	0.000	0.000
10	K	273	LEU	0	-0.034	-0.008	15.599	0.021	0.021	0.000	0.000	0.000	0.000
11	K	274	GLU	-1	-0.844	-0.944	15.503	-0.004	-0.004	0.000	0.000	0.000	0.000
12	K	275	ALA	0	0.011	0.007	15.097	-0.032	-0.032	0.000	0.000	0.000	0.000
13	K	276	GLU	-1	-0.783	-0.849	10.433	0.109	0.109	0.000	0.000	0.000	0.000
14	K	277	PRO	0	-0.016	0.006	7.421	0.004	0.004	0.000	0.000	0.000	0.000
15	K	278	PRO	0	-0.029	-0.013	10.102	0.090	0.090	0.000	0.000	0.000	0.000
16	K	279	HIS	0	-0.015	-0.014	6.491	-0.327	-0.327	0.000	0.000	0.000	0.000
17	K	280	VAL	0	-0.044	-0.018	5.378	0.445	0.445	0.000	0.000	0.000	0.000
18	K	281	LEU	0	0.009	0.010	6.687	0.087	0.087	0.000	0.000	0.000	0.000
19	K	282	ILE	0	-0.082	-0.056	6.657	-0.208	-0.208	0.000	0.000	0.000	0.000
20	K	283	SER	0	-0.012	-0.025	9.224	0.143	0.143	0.000	0.000	0.000	0.000
21	K	284	ARG	1	0.752	0.842	11.735	-0.335	-0.335	0.000	0.000	0.000	0.000
22	K	285	PRO	0	-0.009	0.007	11.766	-0.049	-0.049	0.000	0.000	0.000	0.000
23	K	286	SER	0	-0.009	0.003	14.942	0.007	0.007	0.000	0.000	0.000	0.000
24	K	287	ALA	0	-0.027	-0.023	15.923	-0.016	-0.016	0.000	0.000	0.000	0.000
25	K	288	PRO	0	0.002	0.000	16.263	0.018	0.018	0.000	0.000	0.000	0.000
26	K	289	PHE	0	0.017	0.017	10.466	0.003	0.003	0.000	0.000	0.000	0.000
27	K	290	THR	0	0.005	-0.004	11.870	-0.036	-0.036	0.000	0.000	0.000	0.000
28	K	291	GLU	-1	-0.753	-0.872	7.791	-0.681	-0.681	0.000	0.000	0.000	0.000
29	K	292	ALA	0	0.054	0.034	8.619	0.103	0.103	0.000	0.000	0.000	0.000
30	K	293	SER	0	0.001	-0.013	10.065	0.102	0.102	0.000	0.000	0.000	0.000
31	K	294	MET	0	0.026	0.014	6.147	0.013	0.013	0.000	0.000	0.000	0.000
32	K	295	MET	0	0.067	0.047	2.306	-2.431	-1.357	2.626	-0.858	-2.842	0.007
33	K	296	MET	0	0.010	0.039	5.944	0.211	0.211	0.000	0.000	0.000	0.000
34	K	297	SER	0	-0.044	-0.024	7.777	-0.158	-0.158	0.000	0.000	0.000	0.000
35	K	298	LEU	0	0.019	-0.003	2.527	-2.966	-0.465	0.919	-0.530	-2.890	0.001
36	K	299	THR	0	0.031	-0.003	2.894	-4.567	-1.884	0.469	-1.200	-1.951	-0.015
37	K	300	LYS	1	0.854	0.931	4.524	-0.537	-0.394	-0.001	-0.008	-0.136	0.000
38	K	301	LEU	0	-0.034	-0.006	2.218	-1.469	-0.025	2.575	-0.886	-3.134	0.006
39	K	302	ALA	0	0.039	0.009	2.289	-3.442	-1.345	2.392	-1.370	-3.120	0.003
40	K	303	ASP	-1	-0.837	-0.921	3.529	-0.182	-0.142	0.071	0.244	-0.355	0.001
41	K	304	LYS	1	0.872	0.944	6.236	0.877	0.877	0.000	0.000	0.000	0.000
42	K	305	GLU	-1	-0.764	-0.857	1.626	-23.901	-31.490	16.865	-5.762	-3.515	-0.054
43	K	306	LEU	0	0.044	0.029	5.374	0.531	0.638	-0.001	-0.001	-0.106	0.000
44	K	307	VAL	0	0.009	0.007	8.005	0.119	0.119	0.000	0.000	0.000	0.000
45	K	308	HIS	0	-0.034	-0.037	7.815	0.223	0.223	0.000	0.000	0.000	0.000
46	K	309	MET	0	-0.017	0.031	7.005	0.114	0.114	0.000	0.000	0.000	0.000
47	K	310	ILE	0	0.033	0.021	9.319	0.110	0.110	0.000	0.000	0.000	0.000
48	K	311	SER	0	-0.051	-0.025	11.992	0.063	0.063	0.000	0.000	0.000	0.000
49	K	312	TRP	0	-0.004	-0.005	10.753	0.065	0.065	0.000	0.000	0.000	0.000
50	K	313	ALA	0	0.051	0.012	12.629	0.041	0.041	0.000	0.000	0.000	0.000
51	K	314	LYS	1	0.776	0.880	14.668	0.022	0.022	0.000	0.000	0.000	0.000
52	K	315	LYS	1	0.817	0.926	14.096	0.140	0.140	0.000	0.000	0.000	0.000
53	K	316	ILE	0	-0.018	0.008	14.449	0.011	0.011	0.000	0.000	0.000	0.000
54	K	317	PRO	0	-0.010	-0.014	18.762	0.000	0.000	0.000	0.000	0.000	0.000
55	K	318	GLY	0	-0.018	-0.007	22.274	0.011	0.011	0.000	0.000	0.000	0.000
56	K	319	PHE	0	0.026	-0.012	17.113	0.002	0.002	0.000	0.000	0.000	0.000
57	K	320	VAL	0	-0.046	-0.011	19.588	-0.004	-0.004	0.000	0.000	0.000	0.000
58	K	321	GLU	-1	-0.803	-0.908	21.851	0.021	0.021	0.000	0.000	0.000	0.000
59	K	322	LEU	0	-0.030	0.019	21.239	0.001	0.001	0.000	0.000	0.000	0.000
60	K	323	SER	0	-0.005	-0.018	24.926	-0.005	-0.005	0.000	0.000	0.000	0.000
61	K	324	LEU	0	0.036	0.003	21.232	0.004	0.004	0.000	0.000	0.000	0.000
62	K	325	PHE	0	0.036	0.020	21.855	0.006	0.006	0.000	0.000	0.000	0.000
63	K	326	ASP	-1	-0.750	-0.820	21.014	0.060	0.060	0.000	0.000	0.000	0.000
64	K	327	GLN	0	-0.037	-0.013	19.035	0.004	0.004	0.000	0.000	0.000	0.000
65	K	328	VAL	0	0.020	0.008	16.898	0.011	0.011	0.000	0.000	0.000	0.000
66	K	329	ARG	1	0.874	0.929	16.182	-0.053	-0.053	0.000	0.000	0.000	0.000
67	K	330	LEU	0	-0.052	-0.028	16.353	0.013	0.013	0.000	0.000	0.000	0.000
68	K	331	LEU	0	0.027	0.013	12.171	0.028	0.028	0.000	0.000	0.000	0.000
69	K	332	GLU	-1	-0.880	-0.952	11.871	0.182	0.182	0.000	0.000	0.000	0.000
70	K	333	SER	0	-0.017	-0.013	11.611	0.020	0.020	0.000	0.000	0.000	0.000
71	K	334	CYS	0	-0.084	-0.035	10.570	-0.011	-0.011	0.000	0.000	0.000	0.000
72	K	335	TRP	0	0.074	0.021	4.395	-0.167	0.165	0.000	-0.011	-0.321	0.000
73	K	336	MET	0	0.021	0.029	2.506	-1.671	-1.232	3.604	-0.616	-3.427	-0.002
74	K	337	GLU	-1	-0.796	-0.883	4.111	0.018	0.310	0.000	-0.047	-0.245	0.000
75	K	338	VAL	0	-0.016	-0.015	6.564	0.183	0.183	0.000	0.000	0.000	0.000
76	K	339	LEU	0	-0.007	0.009	2.677	-4.293	-0.967	3.087	-1.460	-4.953	0.014
77	K	340	MET	0	-0.028	-0.007	2.342	-2.058	0.198	4.791	-1.861	-5.187	-0.014
78	K	341	MET	0	-0.030	-0.007	3.381	0.413	0.177	0.021	0.473	-0.258	0.000
79	K	342	GLY	0	0.015	0.011	4.430	-0.608	-0.485	-0.001	-0.018	-0.104	0.000
80	K	343	LEU	0	0.016	0.019	2.295	-3.669	-2.148	4.373	-1.405	-4.490	0.004
81	K	344	MET	0	-0.015	-0.002	3.959	-1.331	-1.021	0.005	-0.069	-0.246	0.000
82	K	345	TRP	0	-0.019	-0.012	6.831	-0.295	-0.295	0.000	0.000	0.000	0.000
83	K	346	ARG	1	0.724	0.819	2.334	2.432	3.630	0.431	-0.642	-0.987	0.002
84	K	347	SER	0	0.008	-0.009	7.290	-0.125	-0.125	0.000	0.000	0.000	0.000
85	K	348	ILE	0	0.007	0.019	9.861	-0.132	-0.132	0.000	0.000	0.000	0.000
86	K	349	ASP	-1	-0.868	-0.944	12.563	0.329	0.329	0.000	0.000	0.000	0.000
87	K	350	HIS	0	-0.058	-0.030	12.531	-0.070	-0.070	0.000	0.000	0.000	0.000
88	K	351	PRO	0	-0.031	-0.020	13.430	0.038	0.038	0.000	0.000	0.000	0.000
89	K	352	GLY	0	-0.001	0.001	13.256	-0.005	-0.005	0.000	0.000	0.000	0.000
90	K	353	LYS	1	0.819	0.889	11.224	-0.370	-0.370	0.000	0.000	0.000	0.000
91	K	354	LEU	0	0.004	0.007	4.804	-0.004	-0.004	0.000	0.000	0.000	0.000
92	K	355	ILE	0	-0.007	-0.001	8.095	0.010	0.010	0.000	0.000	0.000	0.000
93	K	356	PHE	0	0.030	0.004	2.067	-4.042	-1.244	3.510	-1.291	-5.017	0.008
94	K	357	ALA	0	0.045	0.028	4.932	-1.167	-1.052	-0.001	-0.006	-0.109	0.000
95	K	358	PRO	0	-0.013	-0.016	7.584	0.173	0.173	0.000	0.000	0.000	0.000
96	K	359	ASP	-1	-0.767	-0.871	10.666	-0.077	-0.077	0.000	0.000	0.000	0.000
97	K	360	LEU	0	-0.026	-0.013	6.775	-0.033	-0.033	0.000	0.000	0.000	0.000
98	K	361	VAL	0	0.039	0.037	8.990	0.361	0.361	0.000	0.000	0.000	0.000
99	K	362	LEU	0	-0.022	-0.007	6.451	-0.185	-0.185	0.000	0.000	0.000	0.000
100	K	363	ASP	-1	-0.788	-0.887	10.068	0.398	0.398	0.000	0.000	0.000	0.000
101	K	364	ARG	1	0.786	0.848	10.425	-0.030	-0.030	0.000	0.000	0.000	0.000
102	K	365	ASP	-1	-0.825	-0.910	10.958	-0.129	-0.129	0.000	0.000	0.000	0.000
103	K	366	GLU	-1	-0.737	-0.841	11.094	0.285	0.285	0.000	0.000	0.000	0.000
104	K	367	GLY	0	0.027	0.009	8.313	-0.059	-0.059	0.000	0.000	0.000	0.000
105	K	368	LYS	1	0.830	0.908	8.966	-0.063	-0.063	0.000	0.000	0.000	0.000
106	K	369	CYS	0	-0.083	-0.021	10.401	-0.046	-0.046	0.000	0.000	0.000	0.000
107	K	370	VAL	0	0.038	-0.008	5.270	0.083	0.083	0.000	0.000	0.000	0.000
108	K	371	GLU	-1	-0.829	-0.891	7.713	-0.865	-0.865	0.000	0.000	0.000	0.000
109	K	372	GLY	0	0.036	0.017	6.728	-0.570	-0.570	0.000	0.000	0.000	0.000
110	K	373	ILE	0	-0.017	0.007	2.441	-1.272	-0.085	0.993	-0.328	-1.851	0.001
111	K	374	LEU	0	-0.001	-0.003	5.117	0.276	0.357	-0.001	-0.001	-0.079	0.000
112	K	375	GLU	-1	-0.823	-0.899	7.624	-0.493	-0.493	0.000	0.000	0.000	0.000
113	K	376	ILE	0	0.025	0.009	2.375	-1.060	-0.268	1.946	-0.377	-2.361	-0.001
114	K	377	PHE	0	-0.010	-0.016	4.179	0.029	0.458	0.000	-0.023	-0.406	0.000
115	K	378	ASP	-1	-0.741	-0.834	6.393	0.186	0.186	0.000	0.000	0.000	0.000
116	K	379	MET	0	-0.039	-0.003	7.209	0.082	0.082	0.000	0.000	0.000	0.000
117	K	380	LEU	0	0.043	0.031	2.460	-1.163	0.005	0.825	-0.315	-1.677	0.000
118	K	381	LEU	0	0.021	0.029	6.840	0.088	0.088	0.000	0.000	0.000	0.000
119	K	382	ALA	0	-0.017	0.011	9.935	-0.013	-0.013	0.000	0.000	0.000	0.000
120	K	383	THR	0	-0.028	-0.041	8.569	-0.042	-0.042	0.000	0.000	0.000	0.000
121	K	384	THR	0	-0.017	-0.021	8.063	0.071	0.071	0.000	0.000	0.000	0.000
122	K	385	SER	0	-0.051	-0.036	10.379	-0.053	-0.053	0.000	0.000	0.000	0.000
123	K	386	ARG	1	0.816	0.879	13.501	-0.210	-0.210	0.000	0.000	0.000	0.000
124	K	387	PHE	0	0.017	-0.001	9.040	-0.054	-0.054	0.000	0.000	0.000	0.000
125	K	388	ARG	1	0.888	0.956	13.092	-0.458	-0.458	0.000	0.000	0.000	0.000
126	K	389	GLU	-1	-0.859	-0.900	16.600	0.158	0.158	0.000	0.000	0.000	0.000
127	K	390	LEU	0	0.021	0.012	17.376	-0.026	-0.026	0.000	0.000	0.000	0.000
128	K	391	LYS	1	0.822	0.914	18.516	-0.200	-0.200	0.000	0.000	0.000	0.000
129	K	392	LEU	0	-0.009	0.024	12.911	-0.026	-0.026	0.000	0.000	0.000	0.000
130	K	393	GLN	0	-0.004	-0.018	16.808	0.005	0.005	0.000	0.000	0.000	0.000
131	K	394	HIS	0	0.075	0.041	12.855	0.043	0.043	0.000	0.000	0.000	0.000
132	K	395	LYS	1	0.861	0.913	15.683	-0.073	-0.073	0.000	0.000	0.000	0.000
133	K	396	GLU	-1	-0.727	-0.828	17.301	0.178	0.178	0.000	0.000	0.000	0.000
134	K	397	TYR	0	-0.016	-0.032	8.750	0.049	0.049	0.000	0.000	0.000	0.000
135	K	398	LEU	0	-0.037	0.002	12.738	0.030	0.030	0.000	0.000	0.000	0.000
136	K	399	CYS	0	-0.036	-0.012	14.485	-0.013	-0.013	0.000	0.000	0.000	0.000
137	K	400	VAL	0	0.039	0.007	12.557	-0.010	-0.010	0.000	0.000	0.000	0.000
138	K	401	LYS	1	0.848	0.922	8.198	-0.320	-0.320	0.000	0.000	0.000	0.000
139	K	402	ALA	0	0.018	0.011	11.946	-0.012	-0.012	0.000	0.000	0.000	0.000
140	K	403	MET	0	-0.041	-0.028	15.180	-0.017	-0.017	0.000	0.000	0.000	0.000
141	K	404	ILE	0	-0.024	-0.004	9.553	-0.018	-0.018	0.000	0.000	0.000	0.000
142	K	405	LEU	0	0.014	0.002	13.221	-0.017	-0.017	0.000	0.000	0.000	0.000
143	K	406	LEU	0	-0.034	-0.021	14.582	-0.026	-0.026	0.000	0.000	0.000	0.000
144	K	407	ASN	0	-0.059	-0.043	16.707	-0.024	-0.024	0.000	0.000	0.000	0.000
145	K	408	SER	0	0.008	0.018	14.351	-0.016	-0.016	0.000	0.000	0.000	0.000
146	K	409	SER	0	0.020	0.006	15.281	-0.008	-0.008	0.000	0.000	0.000	0.000
147	K	410	MET	0	0.016	0.042	14.388	-0.016	-0.016	0.000	0.000	0.000	0.000
148	K	411	TYR	0	-0.038	-0.032	18.060	0.005	0.005	0.000	0.000	0.000	0.000
149	K	412	PRO	0	0.042	0.025	21.038	-0.007	-0.007	0.000	0.000	0.000	0.000
150	K	413	LEU	0	0.029	0.016	24.092	-0.001	-0.001	0.000	0.000	0.000	0.000
151	K	414	VAL	0	-0.007	-0.005	27.065	-0.001	-0.001	0.000	0.000	0.000	0.000
152	K	415	THR	0	-0.026	-0.023	24.141	0.000	0.000	0.000	0.000	0.000	0.000
153	K	416	ALA	0	0.037	0.037	26.553	0.001	0.001	0.000	0.000	0.000	0.000
154	K	417	THR	0	-0.011	-0.021	27.597	-0.003	-0.003	0.000	0.000	0.000	0.000
155	K	418	GLN	0	-0.012	-0.019	28.329	-0.001	-0.001	0.000	0.000	0.000	0.000
156	K	419	ASP	-1	-0.846	-0.917	29.508	0.035	0.035	0.000	0.000	0.000	0.000
157	K	420	ALA	0	0.000	0.002	30.581	0.002	0.002	0.000	0.000	0.000	0.000
158	K	421	ASP	-1	-0.865	-0.935	31.314	0.025	0.025	0.000	0.000	0.000	0.000
159	K	422	SER	0	-0.026	-0.024	26.145	0.000	0.000	0.000	0.000	0.000	0.000
160	K	423	SER	0	0.009	0.002	26.020	0.006	0.006	0.000	0.000	0.000	0.000
161	K	424	ARG	1	0.907	0.946	27.062	-0.035	-0.035	0.000	0.000	0.000	0.000
162	K	425	LYS	1	0.778	0.874	26.469	-0.027	-0.027	0.000	0.000	0.000	0.000
163	K	426	LEU	0	0.019	0.015	20.620	0.003	0.003	0.000	0.000	0.000	0.000
164	K	427	ALA	0	0.039	0.018	23.878	0.007	0.007	0.000	0.000	0.000	0.000
165	K	428	HIS	0	0.011	0.013	26.024	0.000	0.000	0.000	0.000	0.000	0.000
166	K	429	LEU	0	-0.026	-0.010	22.380	0.001	0.001	0.000	0.000	0.000	0.000
167	K	430	LEU	0	0.023	0.022	19.846	0.008	0.008	0.000	0.000	0.000	0.000
168	K	431	ASN	0	-0.072	-0.022	22.565	0.004	0.004	0.000	0.000	0.000	0.000
169	K	432	ALA	0	0.038	0.018	24.832	0.005	0.005	0.000	0.000	0.000	0.000
170	K	433	VAL	0	-0.024	-0.017	18.285	0.001	0.001	0.000	0.000	0.000	0.000
171	K	434	THR	0	0.004	-0.006	21.268	0.015	0.015	0.000	0.000	0.000	0.000
172	K	435	ASP	-1	-0.867	-0.934	22.846	0.068	0.068	0.000	0.000	0.000	0.000
173	K	436	ALA	0	-0.059	-0.030	22.067	-0.001	-0.001	0.000	0.000	0.000	0.000
174	K	437	LEU	0	0.029	0.009	18.457	0.003	0.003	0.000	0.000	0.000	0.000
175	K	438	VAL	0	0.019	0.008	21.697	0.001	0.001	0.000	0.000	0.000	0.000
176	K	439	TRP	0	-0.022	-0.003	23.534	-0.003	-0.003	0.000	0.000	0.000	0.000
177	K	440	VAL	0	-0.042	-0.033	20.638	-0.004	-0.004	0.000	0.000	0.000	0.000
178	K	441	ILE	0	0.009	0.018	21.561	0.000	0.000	0.000	0.000	0.000	0.000
179	K	442	ALA	0	-0.002	0.018	24.471	-0.004	-0.004	0.000	0.000	0.000	0.000
180	K	443	LYS	1	0.792	0.892	25.505	-0.085	-0.085	0.000	0.000	0.000	0.000
181	K	444	SER	0	-0.041	-0.030	24.745	0.000	0.000	0.000	0.000	0.000	0.000
182	K	445	GLY	0	-0.009	-0.005	26.738	-0.001	-0.001	0.000	0.000	0.000	0.000
183	K	446	ILE	0	-0.024	0.006	26.314	-0.006	-0.006	0.000	0.000	0.000	0.000
184	K	447	SER	0	0.030	0.006	30.415	-0.002	-0.002	0.000	0.000	0.000	0.000
185	K	448	SER	0	0.078	0.035	31.166	0.005	0.005	0.000	0.000	0.000	0.000
186	K	449	GLN	0	0.065	0.023	31.156	0.003	0.003	0.000	0.000	0.000	0.000
187	K	450	GLN	0	0.017	0.012	28.765	0.006	0.006	0.000	0.000	0.000	0.000
188	K	451	GLN	0	-0.032	-0.021	26.907	0.008	0.008	0.000	0.000	0.000	0.000
189	K	452	SER	0	-0.002	-0.008	26.153	0.006	0.006	0.000	0.000	0.000	0.000
190	K	453	MET	0	-0.006	0.006	25.609	0.005	0.005	0.000	0.000	0.000	0.000
191	K	454	ARG	1	0.766	0.844	20.197	-0.163	-0.163	0.000	0.000	0.000	0.000
192	K	455	LEU	0	0.035	0.013	21.686	0.015	0.015	0.000	0.000	0.000	0.000
193	K	456	ALA	0	0.014	0.006	21.609	0.008	0.008	0.000	0.000	0.000	0.000
194	K	457	ASN	0	-0.051	-0.046	20.087	0.004	0.004	0.000	0.000	0.000	0.000
195	K	458	LEU	0	0.010	-0.006	16.476	0.013	0.013	0.000	0.000	0.000	0.000
196	K	459	LEU	0	-0.008	0.003	16.730	0.019	0.019	0.000	0.000	0.000	0.000
197	K	460	MET	0	-0.003	0.000	17.502	-0.005	-0.005	0.000	0.000	0.000	0.000
198	K	461	LEU	0	-0.014	0.011	13.429	-0.009	-0.009	0.000	0.000	0.000	0.000
199	K	462	LEU	0	0.030	0.012	12.874	0.015	0.015	0.000	0.000	0.000	0.000
200	K	463	SER	0	-0.029	-0.016	13.258	-0.023	-0.023	0.000	0.000	0.000	0.000
201	K	464	HIS	0	-0.026	-0.010	11.204	-0.032	-0.032	0.000	0.000	0.000	0.000
202	K	465	VAL	0	0.010	0.007	7.858	-0.042	-0.042	0.000	0.000	0.000	0.000
203	K	466	ARG	1	0.829	0.878	8.693	-0.180	-0.180	0.000	0.000	0.000	0.000
204	K	467	HIS	0	0.012	0.010	10.058	-0.029	-0.029	0.000	0.000	0.000	0.000
205	K	468	ALA	0	0.031	0.001	5.588	-0.119	-0.119	0.000	0.000	0.000	0.000
206	K	469	SER	0	-0.009	-0.005	4.908	-0.473	-0.339	-0.001	-0.002	-0.131	0.000
207	K	470	ASN	0	-0.029	-0.014	6.389	0.003	0.003	0.000	0.000	0.000	0.000
208	K	471	LYS	1	0.793	0.884	5.112	0.720	0.720	0.000	0.000	0.000	0.000
209	K	472	GLY	0	0.029	-0.002	2.297	-2.091	-1.148	1.629	-1.075	-1.498	-0.003
210	K	473	MET	0	-0.001	0.006	3.183	1.346	1.914	0.077	0.265	-0.910	-0.005
211	K	474	GLU	-1	-0.864	-0.937	5.816	-0.539	-0.539	0.000	0.000	0.000	0.000
212	K	475	HIS	0	-0.035	0.002	1.804	-15.838	-21.854	18.081	-5.905	-6.160	-0.036
213	K	476	LEU	0	0.010	-0.003	2.171	-3.811	-1.430	4.820	-1.804	-5.397	0.011
214	K	477	LEU	0	0.010	0.006	4.002	-0.987	-0.611	0.017	-0.145	-0.249	0.001
215	K	478	ASN	0	-0.028	-0.011	6.350	0.171	0.171	0.000	0.000	0.000	0.000
216	K	479	MET	0	-0.081	-0.033	4.225	-0.023	0.188	0.000	-0.015	-0.195	0.000
217	K	480	LYS	1	0.796	0.898	6.812	-0.401	-0.401	0.000	0.000	0.000	0.000
218	K	481	CYS	0	-0.040	0.000	9.542	-0.072	-0.072	0.000	0.000	0.000	0.000
219	K	482	LYS	1	0.785	0.863	8.518	0.690	0.690	0.000	0.000	0.000	0.000
220	K	483	ASN	0	-0.089	-0.048	10.540	0.035	0.035	0.000	0.000	0.000	0.000
221	K	484	VAL	0	-0.025	-0.003	10.089	0.012	0.012	0.000	0.000	0.000	0.000
222	K	485	VAL	0	-0.050	-0.032	6.667	-0.003	-0.003	0.000	0.000	0.000	0.000
223	K	486	PRO	0	-0.002	0.012	9.801	0.042	0.042	0.000	0.000	0.000	0.000
224	K	487	VAL	0	0.006	-0.008	6.164	0.124	0.124	0.000	0.000	0.000	0.000
225	K	488	TYR	0	0.019	-0.017	7.749	-0.146	-0.146	0.000	0.000	0.000	0.000
226	K	489	ASP	-1	-0.848	-0.926	10.977	0.115	0.115	0.000	0.000	0.000	0.000
227	K	490	LEU	0	0.015	0.017	10.902	0.021	0.021	0.000	0.000	0.000	0.000
228	K	491	LEU	0	-0.006	-0.017	4.672	-0.088	0.102	-0.001	-0.004	-0.185	0.000
229	K	492	LEU	0	-0.046	-0.018	8.547	0.136	0.136	0.000	0.000	0.000	0.000
230	K	493	GLU	-1	-0.930	-0.972	10.827	0.087	0.087	0.000	0.000	0.000	0.000
231	K	494	MET	0	0.008	-0.003	9.274	-0.005	-0.005	0.000	0.000	0.000	0.000
232	K	495	LEU	0	-0.020	0.000	4.709	-0.036	0.066	-0.001	-0.002	-0.100	0.000
233	K	496	ASN	0	-0.081	-0.040	8.768	-0.054	-0.054	0.000	0.000	0.000	0.000
234	K	497	ALA	-1	-0.856	-0.916	9.207	0.254	0.254	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(K:600:EST)