FMO DATABASE

FMODB ID: P9K2P

Calculation Name: 4J24-B-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: estradiol

ligand 3-letter code: EST

PDB ID: 4J24

Chain ID: B

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	-3069363.378398
FMO2-HF: Nuclear repulsion	2972967.424404
FMO2-HF: Total energy	-96395.953994
FMO2-MP2: Total energy	-96666.519266

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.
-83.932	-62.945	72.710	-27.093	-66.601	0.083

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

Summations of interaction energy for fragment #235(I: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.
-83.932	-62.945	72.71	-27.093	-66.601	-0.083

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.083 / q_NPA : -0.078

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	I	264	SER	1	0.876	0.926	29.147	-0.083	-0.083	0.000	0.000	0.000	0.000
2	I	265	PRO	0	0.155	0.063	26.173	-0.002	-0.002	0.000	0.000	0.000	0.000
3	I	266	GLU	-1	-0.740	-0.852	24.577	0.129	0.129	0.000	0.000	0.000	0.000
4	I	267	GLN	0	-0.004	-0.009	23.681	0.008	0.008	0.000	0.000	0.000	0.000
5	I	268	LEU	0	-0.023	0.026	22.215	-0.003	-0.003	0.000	0.000	0.000	0.000
6	I	269	VAL	0	0.042	-0.001	18.808	0.004	0.004	0.000	0.000	0.000	0.000
7	I	270	LEU	0	-0.063	-0.018	19.179	0.014	0.014	0.000	0.000	0.000	0.000
8	I	271	THR	0	0.052	0.012	19.593	-0.009	-0.009	0.000	0.000	0.000	0.000
9	I	272	LEU	0	-0.017	-0.013	16.168	-0.009	-0.009	0.000	0.000	0.000	0.000
10	I	273	LEU	0	-0.019	-0.007	15.104	0.019	0.019	0.000	0.000	0.000	0.000
11	I	274	GLU	-1	-0.856	-0.932	15.565	0.030	0.030	0.000	0.000	0.000	0.000
12	I	275	ALA	0	0.006	0.001	15.158	-0.034	-0.034	0.000	0.000	0.000	0.000
13	I	276	GLU	-1	-0.785	-0.843	10.506	0.237	0.237	0.000	0.000	0.000	0.000
14	I	277	PRO	0	0.004	0.000	7.545	-0.018	-0.018	0.000	0.000	0.000	0.000
15	I	278	PRO	0	-0.035	-0.008	9.901	0.083	0.083	0.000	0.000	0.000	0.000
16	I	279	HIS	0	-0.026	-0.016	6.371	-0.317	-0.317	0.000	0.000	0.000	0.000
17	I	280	VAL	0	-0.022	-0.004	5.618	0.433	0.433	0.000	0.000	0.000	0.000
18	I	281	LEU	0	-0.019	-0.011	7.220	0.147	0.147	0.000	0.000	0.000	0.000
19	I	282	ILE	0	-0.027	-0.022	6.619	-0.060	-0.060	0.000	0.000	0.000	0.000
20	I	283	SER	0	0.020	-0.013	9.755	0.084	0.084	0.000	0.000	0.000	0.000
21	I	284	ARG	1	0.755	0.844	11.288	-0.194	-0.194	0.000	0.000	0.000	0.000
22	I	285	PRO	0	-0.009	0.002	11.495	-0.027	-0.027	0.000	0.000	0.000	0.000
23	I	286	SER	0	-0.006	0.000	14.536	0.012	0.012	0.000	0.000	0.000	0.000
24	I	287	ALA	0	-0.026	-0.021	16.222	-0.002	-0.002	0.000	0.000	0.000	0.000
25	I	288	PRO	0	0.015	0.011	15.611	0.009	0.009	0.000	0.000	0.000	0.000
26	I	289	PHE	0	0.002	0.016	10.052	0.003	0.003	0.000	0.000	0.000	0.000
27	I	290	THR	0	-0.023	-0.025	11.387	-0.026	-0.026	0.000	0.000	0.000	0.000
28	I	291	GLU	-1	-0.705	-0.858	7.944	-0.996	-0.996	0.000	0.000	0.000	0.000
29	I	292	ALA	0	0.069	0.037	8.242	0.055	0.055	0.000	0.000	0.000	0.000
30	I	293	SER	0	-0.027	-0.019	9.581	0.074	0.074	0.000	0.000	0.000	0.000
31	I	294	MET	0	0.020	0.016	5.804	-0.007	-0.007	0.000	0.000	0.000	0.000
32	I	295	MET	0	0.062	0.042	2.450	-3.000	-2.115	3.315	-0.897	-3.303	0.008
33	I	296	MET	0	-0.008	0.039	5.638	0.251	0.251	0.000	0.000	0.000	0.000
34	I	297	SER	0	-0.033	-0.032	7.515	-0.108	-0.108	0.000	0.000	0.000	0.000
35	I	298	LEU	0	0.010	-0.001	2.310	-3.355	-0.787	2.289	-0.771	-4.085	0.001
36	I	299	THR	0	-0.015	-0.031	2.647	-6.338	-2.883	1.238	-1.673	-3.020	-0.025
37	I	300	LYS	1	0.878	0.944	4.285	-0.119	0.017	0.000	-0.009	-0.127	0.000
38	I	301	LEU	0	-0.014	0.011	2.175	-1.349	-0.056	1.876	-0.660	-2.509	0.004
39	I	302	ALA	0	0.019	0.005	2.231	-2.684	-0.933	2.668	-1.428	-2.991	0.005
40	I	303	ASP	-1	-0.747	-0.868	3.527	-0.041	0.005	0.058	0.216	-0.320	0.001
41	I	304	LYS	1	0.789	0.887	6.516	0.487	0.487	0.000	0.000	0.000	0.000
42	I	305	GLU	-1	-0.745	-0.845	1.687	-24.032	-28.852	12.895	-4.741	-3.335	-0.052
43	I	306	LEU	0	0.019	0.014	5.569	0.654	0.654	0.000	0.000	0.000	0.000
44	I	307	VAL	0	0.006	0.003	7.960	0.122	0.122	0.000	0.000	0.000	0.000
45	I	308	HIS	0	-0.012	-0.012	8.056	0.259	0.259	0.000	0.000	0.000	0.000
46	I	309	MET	0	-0.025	0.018	6.778	0.109	0.109	0.000	0.000	0.000	0.000
47	I	310	ILE	0	0.014	0.003	9.656	0.102	0.102	0.000	0.000	0.000	0.000
48	I	311	SER	0	-0.062	-0.038	12.590	0.041	0.041	0.000	0.000	0.000	0.000
49	I	312	TRP	0	0.000	0.011	11.130	0.039	0.039	0.000	0.000	0.000	0.000
50	I	313	ALA	0	0.053	0.012	13.022	0.021	0.021	0.000	0.000	0.000	0.000
51	I	314	LYS	1	0.797	0.893	15.136	-0.055	-0.055	0.000	0.000	0.000	0.000
52	I	315	LYS	1	0.815	0.924	14.342	0.064	0.064	0.000	0.000	0.000	0.000
53	I	316	ILE	0	-0.013	0.006	15.068	0.004	0.004	0.000	0.000	0.000	0.000
54	I	317	PRO	0	-0.002	-0.006	19.457	0.002	0.002	0.000	0.000	0.000	0.000
55	I	318	GLY	0	0.055	0.031	22.559	0.014	0.014	0.000	0.000	0.000	0.000
56	I	319	PHE	0	0.017	-0.009	17.317	0.000	0.000	0.000	0.000	0.000	0.000
57	I	320	VAL	0	-0.050	-0.027	20.542	-0.004	-0.004	0.000	0.000	0.000	0.000
58	I	321	GLU	-1	-0.843	-0.923	22.296	0.064	0.064	0.000	0.000	0.000	0.000
59	I	322	LEU	0	-0.011	0.020	21.220	-0.002	-0.002	0.000	0.000	0.000	0.000
60	I	323	SER	0	-0.014	-0.036	24.950	-0.008	-0.008	0.000	0.000	0.000	0.000
61	I	324	LEU	0	0.009	-0.009	23.598	0.008	0.008	0.000	0.000	0.000	0.000
62	I	325	PHE	0	0.040	0.024	22.725	0.003	0.003	0.000	0.000	0.000	0.000
63	I	326	ASP	-1	-0.758	-0.817	21.102	0.133	0.133	0.000	0.000	0.000	0.000
64	I	327	GLN	0	-0.041	-0.028	19.693	0.016	0.016	0.000	0.000	0.000	0.000
65	I	328	VAL	0	-0.014	0.009	16.767	0.009	0.009	0.000	0.000	0.000	0.000
66	I	329	ARG	1	0.910	0.932	16.339	-0.118	-0.118	0.000	0.000	0.000	0.000
67	I	330	LEU	0	-0.023	0.001	16.686	0.020	0.020	0.000	0.000	0.000	0.000
68	I	331	LEU	0	0.016	0.000	12.226	0.056	0.056	0.000	0.000	0.000	0.000
69	I	332	GLU	-1	-0.879	-0.963	11.904	0.305	0.305	0.000	0.000	0.000	0.000
70	I	333	SER	0	-0.056	-0.010	11.489	0.039	0.039	0.000	0.000	0.000	0.000
71	I	334	CYS	0	-0.024	-0.007	10.675	0.042	0.042	0.000	0.000	0.000	0.000
72	I	335	TRP	0	0.051	0.012	4.325	-0.049	0.292	0.000	-0.014	-0.327	0.000
73	I	336	MET	0	0.017	0.023	2.619	-1.531	-0.583	2.507	-0.500	-2.955	0.000
74	I	337	GLU	-1	-0.776	-0.879	4.238	0.618	0.851	0.000	-0.030	-0.202	0.000
75	I	338	VAL	0	-0.029	-0.028	6.438	0.246	0.246	0.000	0.000	0.000	0.000
76	I	339	LEU	0	-0.006	0.010	2.680	-4.537	-1.125	3.022	-1.603	-4.831	0.015
77	I	340	MET	0	-0.036	-0.002	2.259	-0.964	0.541	4.862	-1.594	-4.773	-0.005
78	I	341	MET	0	-0.022	-0.011	3.303	0.099	-0.061	0.014	0.385	-0.238	0.000
79	I	342	GLY	0	-0.004	0.002	4.805	-0.634	-0.550	-0.001	-0.008	-0.075	0.000
80	I	343	LEU	0	0.013	0.017	2.323	-4.158	-2.334	4.207	-1.366	-4.665	0.006
81	I	344	MET	0	-0.011	0.000	4.195	-1.421	-1.172	0.002	-0.057	-0.194	0.000
82	I	345	TRP	0	-0.025	-0.010	7.039	-0.346	-0.346	0.000	0.000	0.000	0.000
83	I	346	ARG	1	0.730	0.815	2.376	2.798	3.953	0.297	-0.567	-0.885	0.002
84	I	347	SER	0	0.005	-0.010	7.403	-0.156	-0.156	0.000	0.000	0.000	0.000
85	I	348	ILE	0	0.010	0.018	10.029	-0.131	-0.131	0.000	0.000	0.000	0.000
86	I	349	ASP	-1	-0.866	-0.937	12.645	0.345	0.345	0.000	0.000	0.000	0.000
87	I	350	HIS	0	-0.054	-0.024	12.720	-0.081	-0.081	0.000	0.000	0.000	0.000
88	I	351	PRO	0	-0.029	-0.021	13.634	0.045	0.045	0.000	0.000	0.000	0.000
89	I	352	GLY	0	0.000	0.002	13.298	-0.011	-0.011	0.000	0.000	0.000	0.000
90	I	353	LYS	1	0.825	0.895	11.163	-0.319	-0.319	0.000	0.000	0.000	0.000
91	I	354	LEU	0	0.002	0.005	4.944	0.023	0.023	0.000	0.000	0.000	0.000
92	I	355	ILE	0	-0.015	0.000	8.194	-0.045	-0.045	0.000	0.000	0.000	0.000
93	I	356	PHE	0	0.037	0.005	2.150	-4.661	-1.275	3.300	-1.311	-5.375	0.010
94	I	357	ALA	0	0.047	0.027	4.988	-1.493	-1.382	-0.001	-0.004	-0.106	0.000
95	I	358	PRO	0	-0.021	-0.026	7.758	0.187	0.187	0.000	0.000	0.000	0.000
96	I	359	ASP	-1	-0.850	-0.892	11.255	-0.011	-0.011	0.000	0.000	0.000	0.000
97	I	360	LEU	0	-0.036	-0.008	6.442	-0.019	-0.019	0.000	0.000	0.000	0.000
98	I	361	VAL	0	0.015	0.014	8.929	0.326	0.326	0.000	0.000	0.000	0.000
99	I	362	LEU	0	-0.008	0.003	6.392	-0.184	-0.184	0.000	0.000	0.000	0.000
100	I	363	ASP	-1	-0.798	-0.890	10.090	0.361	0.361	0.000	0.000	0.000	0.000
101	I	364	ARG	1	0.802	0.850	10.007	0.035	0.035	0.000	0.000	0.000	0.000
102	I	365	ASP	-1	-0.807	-0.906	10.548	-0.245	-0.245	0.000	0.000	0.000	0.000
103	I	366	GLU	-1	-0.750	-0.842	10.884	0.124	0.124	0.000	0.000	0.000	0.000
104	I	367	GLY	0	0.030	0.013	8.095	-0.084	-0.084	0.000	0.000	0.000	0.000
105	I	368	LYS	1	0.810	0.893	8.528	-0.033	-0.033	0.000	0.000	0.000	0.000
106	I	369	CYS	0	-0.091	-0.028	9.794	-0.059	-0.059	0.000	0.000	0.000	0.000
107	I	370	VAL	0	0.024	-0.001	5.053	0.084	0.084	0.000	0.000	0.000	0.000
108	I	371	GLU	-1	-0.816	-0.890	7.640	-1.125	-1.125	0.000	0.000	0.000	0.000
109	I	372	GLY	0	0.032	0.017	6.672	-0.648	-0.648	0.000	0.000	0.000	0.000
110	I	373	ILE	0	-0.011	0.013	2.258	-1.313	-0.429	2.364	-0.482	-2.765	0.001
111	I	374	LEU	0	-0.025	-0.015	4.787	0.353	0.449	-0.001	-0.002	-0.093	0.000
112	I	375	GLU	-1	-0.821	-0.895	7.078	-0.572	-0.572	0.000	0.000	0.000	0.000
113	I	376	ILE	0	0.041	0.008	2.390	-1.049	-0.309	2.474	-0.469	-2.745	0.000
114	I	377	PHE	0	-0.011	-0.013	3.884	0.066	0.595	0.001	-0.043	-0.487	0.000
115	I	378	ASP	-1	-0.750	-0.839	6.327	0.175	0.175	0.000	0.000	0.000	0.000
116	I	379	MET	0	-0.049	-0.010	7.258	0.105	0.105	0.000	0.000	0.000	0.000
117	I	380	LEU	0	0.035	0.028	2.488	-0.970	0.020	0.695	-0.259	-1.427	-0.001
118	I	381	LEU	0	0.020	0.028	7.003	0.058	0.058	0.000	0.000	0.000	0.000
119	I	382	ALA	0	-0.017	0.015	10.060	-0.024	-0.024	0.000	0.000	0.000	0.000
120	I	383	THR	0	-0.013	-0.028	8.906	-0.037	-0.037	0.000	0.000	0.000	0.000
121	I	384	THR	0	-0.016	-0.031	8.400	0.070	0.070	0.000	0.000	0.000	0.000
122	I	385	SER	0	-0.062	-0.048	10.795	-0.069	-0.069	0.000	0.000	0.000	0.000
123	I	386	ARG	1	0.846	0.916	13.832	-0.276	-0.276	0.000	0.000	0.000	0.000
124	I	387	PHE	0	0.041	0.001	9.801	-0.065	-0.065	0.000	0.000	0.000	0.000
125	I	388	ARG	1	0.863	0.944	13.119	-0.509	-0.509	0.000	0.000	0.000	0.000
126	I	389	GLU	-1	-0.886	-0.932	16.852	0.194	0.194	0.000	0.000	0.000	0.000
127	I	390	LEU	0	-0.009	-0.002	17.069	-0.027	-0.027	0.000	0.000	0.000	0.000
128	I	391	LYS	1	0.825	0.913	18.443	-0.247	-0.247	0.000	0.000	0.000	0.000
129	I	392	LEU	0	0.002	0.024	13.079	-0.030	-0.030	0.000	0.000	0.000	0.000
130	I	393	GLN	0	0.011	-0.005	16.924	-0.005	-0.005	0.000	0.000	0.000	0.000
131	I	394	HIS	0	0.086	0.046	12.863	0.056	0.056	0.000	0.000	0.000	0.000
132	I	395	LYS	1	0.825	0.890	15.780	-0.122	-0.122	0.000	0.000	0.000	0.000
133	I	396	GLU	-1	-0.738	-0.837	17.235	0.253	0.253	0.000	0.000	0.000	0.000
134	I	397	TYR	0	-0.020	-0.039	8.776	0.062	0.062	0.000	0.000	0.000	0.000
135	I	398	LEU	0	-0.008	0.009	12.743	0.045	0.045	0.000	0.000	0.000	0.000
136	I	399	CYS	0	-0.042	-0.017	14.519	-0.011	-0.011	0.000	0.000	0.000	0.000
137	I	400	VAL	0	0.042	0.010	12.531	-0.008	-0.008	0.000	0.000	0.000	0.000
138	I	401	LYS	1	0.835	0.916	8.271	-0.517	-0.517	0.000	0.000	0.000	0.000
139	I	402	ALA	0	0.027	0.010	12.045	-0.002	-0.002	0.000	0.000	0.000	0.000
140	I	403	MET	0	-0.038	-0.025	15.228	-0.022	-0.022	0.000	0.000	0.000	0.000
141	I	404	ILE	0	0.007	0.006	10.196	-0.023	-0.023	0.000	0.000	0.000	0.000
142	I	405	LEU	0	0.006	-0.003	13.497	-0.028	-0.028	0.000	0.000	0.000	0.000
143	I	406	LEU	0	-0.028	-0.012	14.458	-0.034	-0.034	0.000	0.000	0.000	0.000
144	I	407	ASN	0	-0.041	-0.028	17.086	-0.035	-0.035	0.000	0.000	0.000	0.000
145	I	408	SER	0	-0.038	-0.008	13.909	-0.030	-0.030	0.000	0.000	0.000	0.000
146	I	409	SER	0	0.023	0.005	15.507	-0.025	-0.025	0.000	0.000	0.000	0.000
147	I	410	MET	0	0.049	0.014	17.282	-0.016	-0.016	0.000	0.000	0.000	0.000
148	I	411	TYR	0	-0.025	-0.009	18.688	-0.013	-0.013	0.000	0.000	0.000	0.000
149	I	412	PRO	0	0.019	0.014	21.827	0.002	0.002	0.000	0.000	0.000	0.000
150	I	413	LEU	0	-0.002	0.014	24.793	-0.007	-0.007	0.000	0.000	0.000	0.000
151	I	414	VAL	0	0.050	0.027	27.649	0.004	0.004	0.000	0.000	0.000	0.000
152	I	415	THR	0	-0.077	-0.068	29.829	-0.007	-0.007	0.000	0.000	0.000	0.000
153	I	416	ALA	0	0.009	0.002	27.375	-0.002	-0.002	0.000	0.000	0.000	0.000
154	I	417	THR	0	0.004	0.014	26.091	0.000	0.000	0.000	0.000	0.000	0.000
155	I	418	GLN	0	0.002	0.007	29.193	0.003	0.003	0.000	0.000	0.000	0.000
156	I	419	ASP	-1	-0.823	-0.877	32.970	0.053	0.053	0.000	0.000	0.000	0.000
157	I	420	ALA	0	0.011	0.000	30.792	0.000	0.000	0.000	0.000	0.000	0.000
158	I	421	ASP	-1	-0.823	-0.925	30.693	0.076	0.076	0.000	0.000	0.000	0.000
159	I	422	SER	0	-0.018	-0.029	26.070	0.007	0.007	0.000	0.000	0.000	0.000
160	I	423	SER	0	0.035	0.017	26.549	0.011	0.011	0.000	0.000	0.000	0.000
161	I	424	ARG	1	0.784	0.865	27.328	-0.057	-0.057	0.000	0.000	0.000	0.000
162	I	425	LYS	1	0.796	0.905	26.011	-0.072	-0.072	0.000	0.000	0.000	0.000
163	I	426	LEU	0	0.014	0.016	20.527	0.005	0.005	0.000	0.000	0.000	0.000
164	I	427	ALA	0	0.029	0.017	23.444	0.013	0.013	0.000	0.000	0.000	0.000
165	I	428	HIS	0	-0.042	-0.024	25.605	-0.001	-0.001	0.000	0.000	0.000	0.000
166	I	429	LEU	0	-0.005	0.002	20.829	0.001	0.001	0.000	0.000	0.000	0.000
167	I	430	LEU	0	0.015	0.015	19.443	0.011	0.011	0.000	0.000	0.000	0.000
168	I	431	ASN	0	-0.065	-0.023	22.129	0.008	0.008	0.000	0.000	0.000	0.000
169	I	432	ALA	0	0.025	0.017	24.894	0.005	0.005	0.000	0.000	0.000	0.000
170	I	433	VAL	0	-0.013	-0.015	18.488	-0.001	-0.001	0.000	0.000	0.000	0.000
171	I	434	THR	0	0.021	-0.003	21.502	0.020	0.020	0.000	0.000	0.000	0.000
172	I	435	ASP	-1	-0.872	-0.934	22.670	0.121	0.121	0.000	0.000	0.000	0.000
173	I	436	ALA	0	-0.071	-0.041	22.768	-0.006	-0.006	0.000	0.000	0.000	0.000
174	I	437	LEU	0	0.027	0.017	18.613	0.001	0.001	0.000	0.000	0.000	0.000
175	I	438	VAL	0	0.011	0.005	21.996	-0.002	-0.002	0.000	0.000	0.000	0.000
176	I	439	TRP	0	-0.011	-0.008	25.382	-0.005	-0.005	0.000	0.000	0.000	0.000
177	I	440	VAL	0	-0.028	-0.028	20.982	-0.009	-0.009	0.000	0.000	0.000	0.000
178	I	441	ILE	0	0.007	0.014	21.439	-0.002	-0.002	0.000	0.000	0.000	0.000
179	I	442	ALA	0	-0.008	0.017	24.649	-0.007	-0.007	0.000	0.000	0.000	0.000
180	I	443	LYS	1	0.795	0.892	25.098	-0.136	-0.136	0.000	0.000	0.000	0.000
181	I	444	SER	0	-0.059	-0.037	24.511	0.000	0.000	0.000	0.000	0.000	0.000
182	I	445	GLY	0	-0.007	-0.003	26.521	-0.002	-0.002	0.000	0.000	0.000	0.000
183	I	446	ILE	0	-0.021	0.004	25.884	-0.009	-0.009	0.000	0.000	0.000	0.000
184	I	447	SER	0	0.031	0.007	30.025	-0.001	-0.001	0.000	0.000	0.000	0.000
185	I	448	SER	0	0.078	0.036	30.804	0.008	0.008	0.000	0.000	0.000	0.000
186	I	449	GLN	0	0.068	0.024	30.873	0.004	0.004	0.000	0.000	0.000	0.000
187	I	450	GLN	0	0.021	0.014	28.184	0.011	0.011	0.000	0.000	0.000	0.000
188	I	451	GLN	0	-0.032	-0.019	26.615	0.014	0.014	0.000	0.000	0.000	0.000
189	I	452	SER	0	-0.008	-0.011	25.894	0.011	0.011	0.000	0.000	0.000	0.000
190	I	453	MET	0	0.001	0.007	24.931	0.010	0.010	0.000	0.000	0.000	0.000
191	I	454	ARG	1	0.774	0.857	20.179	-0.222	-0.222	0.000	0.000	0.000	0.000
192	I	455	LEU	0	0.039	0.013	21.325	0.023	0.023	0.000	0.000	0.000	0.000
193	I	456	ALA	0	0.018	0.008	21.500	0.014	0.014	0.000	0.000	0.000	0.000
194	I	457	ASN	0	-0.030	-0.023	19.441	0.013	0.013	0.000	0.000	0.000	0.000
195	I	458	LEU	0	0.017	0.007	16.038	0.022	0.022	0.000	0.000	0.000	0.000
196	I	459	LEU	0	0.003	0.000	16.800	0.028	0.028	0.000	0.000	0.000	0.000
197	I	460	MET	0	-0.007	-0.004	18.027	-0.003	-0.003	0.000	0.000	0.000	0.000
198	I	461	LEU	0	-0.020	0.010	13.541	-0.006	-0.006	0.000	0.000	0.000	0.000
199	I	462	LEU	0	0.019	0.019	13.108	0.051	0.051	0.000	0.000	0.000	0.000
200	I	463	SER	0	-0.036	-0.027	13.056	0.005	0.005	0.000	0.000	0.000	0.000
201	I	464	HIS	0	-0.028	-0.019	11.615	-0.045	-0.045	0.000	0.000	0.000	0.000
202	I	465	VAL	0	0.026	0.011	7.415	-0.011	-0.011	0.000	0.000	0.000	0.000
203	I	466	ARG	1	0.826	0.897	8.465	-0.353	-0.353	0.000	0.000	0.000	0.000
204	I	467	HIS	0	-0.003	0.005	10.003	-0.019	-0.019	0.000	0.000	0.000	0.000
205	I	468	ALA	0	0.041	0.008	5.854	-0.118	-0.118	0.000	0.000	0.000	0.000
206	I	469	SER	0	-0.069	-0.040	5.120	-0.365	-0.244	-0.001	-0.006	-0.114	0.000
207	I	470	ASN	0	0.018	0.003	6.229	0.007	0.007	0.000	0.000	0.000	0.000
208	I	471	LYS	1	0.779	0.867	5.720	0.892	0.892	0.000	0.000	0.000	0.000
209	I	472	GLY	0	0.033	0.003	2.306	-1.753	-0.954	1.276	-0.817	-1.258	0.000
210	I	473	MET	0	0.005	0.003	2.947	0.105	1.482	0.307	-0.325	-1.359	-0.011
211	I	474	GLU	-1	-0.853	-0.909	5.398	-0.900	-0.823	-0.001	-0.004	-0.073	0.000
212	I	475	HIS	0	0.013	0.015	1.796	-16.845	-22.924	18.583	-6.131	-6.373	-0.049
213	I	476	LEU	0	0.022	0.004	2.122	-3.747	-1.450	4.418	-1.731	-4.983	0.006
214	I	477	LEU	0	0.016	0.017	3.764	-1.174	-0.707	0.045	-0.152	-0.360	0.001
215	I	478	ASN	0	-0.021	-0.004	6.187	0.154	0.154	0.000	0.000	0.000	0.000
216	I	479	MET	0	-0.029	-0.018	3.557	0.145	0.432	0.002	-0.040	-0.248	0.000
217	I	480	LYS	1	0.815	0.915	6.308	-0.367	-0.367	0.000	0.000	0.000	0.000
218	I	481	CYS	0	-0.052	-0.028	8.973	-0.078	-0.078	0.000	0.000	0.000	0.000
219	I	482	LYS	1	0.754	0.850	8.288	0.969	0.969	0.000	0.000	0.000	0.000
220	I	483	ASN	0	-0.096	-0.046	11.060	0.018	0.018	0.000	0.000	0.000	0.000
221	I	484	VAL	0	-0.014	0.004	7.450	0.008	0.008	0.000	0.000	0.000	0.000
222	I	485	VAL	0	-0.023	-0.025	6.260	-0.009	-0.009	0.000	0.000	0.000	0.000
223	I	486	PRO	0	-0.031	0.001	9.741	0.085	0.085	0.000	0.000	0.000	0.000
224	I	487	VAL	0	0.005	0.002	6.183	-0.015	-0.015	0.000	0.000	0.000	0.000
225	I	488	TYR	0	0.033	-0.013	8.631	-0.161	-0.161	0.000	0.000	0.000	0.000
226	I	489	ASP	-1	-0.813	-0.920	10.793	-0.091	-0.091	0.000	0.000	0.000	0.000
227	I	490	LEU	0	-0.025	0.002	11.327	0.006	0.006	0.000	0.000	0.000	0.000
228	I	491	LEU	0	-0.024	-0.025	4.882	0.068	0.068	0.000	0.000	0.000	0.000
229	I	492	LEU	0	-0.011	-0.006	8.856	0.151	0.151	0.000	0.000	0.000	0.000
230	I	493	GLU	-1	-0.839	-0.911	11.013	0.207	0.207	0.000	0.000	0.000	0.000
231	I	494	MET	0	-0.065	-0.034	9.389	-0.029	-0.029	0.000	0.000	0.000	0.000
232	I	495	LEU	0	0.013	0.006	4.965	0.188	0.188	0.000	0.000	0.000	0.000
233	I	496	ASN	0	-0.078	-0.053	9.165	-0.025	-0.025	0.000	0.000	0.000	0.000
234	I	497	ALA	-1	-0.924	-0.940	10.710	0.263	0.263	0.000	0.000	0.000	0.000

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