FMO DATABASE

FMODB ID: XYM2X

Calculation Name: 4J26-A-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: estradiol

ligand 3-letter code: EST

PDB ID: 4J26

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	-3087900.217212
FMO2-HF: Nuclear repulsion	2991504.345913
FMO2-HF: Total energy	-96395.871299
FMO2-MP2: Total energy	-96666.515428

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.
-87.301	-74.525	86.481	-31.628	-67.626	0.106

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

Summations of interaction energy for fragment #235(B: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.
-87.301	-74.525	86.481	-31.628	-67.626	-0.106

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.106 / q_NPA : -0.113

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	B	264	SER	1	0.763	0.862	26.496	-0.104	-0.104	0.000	0.000	0.000	0.000
2	B	265	PRO	0	0.066	0.023	25.841	-0.001	-0.001	0.000	0.000	0.000	0.000
3	B	266	GLU	-1	-0.788	-0.872	25.254	0.110	0.110	0.000	0.000	0.000	0.000
4	B	267	GLN	0	0.035	-0.003	24.526	0.009	0.009	0.000	0.000	0.000	0.000
5	B	268	LEU	0	0.003	0.042	22.190	-0.006	-0.006	0.000	0.000	0.000	0.000
6	B	269	VAL	0	0.020	-0.019	19.476	0.001	0.001	0.000	0.000	0.000	0.000
7	B	270	LEU	0	-0.073	-0.015	19.979	0.013	0.013	0.000	0.000	0.000	0.000
8	B	271	THR	0	0.060	0.018	20.354	-0.010	-0.010	0.000	0.000	0.000	0.000
9	B	272	LEU	0	-0.014	-0.015	16.574	-0.013	-0.013	0.000	0.000	0.000	0.000
10	B	273	LEU	0	-0.026	-0.016	15.716	0.010	0.010	0.000	0.000	0.000	0.000
11	B	274	GLU	-1	-0.868	-0.938	16.584	0.006	0.006	0.000	0.000	0.000	0.000
12	B	275	ALA	0	0.021	0.012	15.471	-0.032	-0.032	0.000	0.000	0.000	0.000
13	B	276	GLU	-1	-0.807	-0.864	11.282	0.065	0.065	0.000	0.000	0.000	0.000
14	B	277	PRO	0	-0.007	0.000	8.935	0.010	0.010	0.000	0.000	0.000	0.000
15	B	278	PRO	0	-0.027	-0.009	11.905	0.051	0.051	0.000	0.000	0.000	0.000
16	B	279	HIS	0	0.025	-0.004	9.935	-0.199	-0.199	0.000	0.000	0.000	0.000
17	B	280	VAL	0	-0.009	0.000	7.287	0.003	0.003	0.000	0.000	0.000	0.000
18	B	281	LEU	0	-0.033	-0.011	9.181	0.141	0.141	0.000	0.000	0.000	0.000
19	B	282	ILE	0	-0.053	-0.040	6.632	-0.086	-0.086	0.000	0.000	0.000	0.000
20	B	283	SER	0	0.010	-0.021	9.944	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	284	ARG	1	0.775	0.866	10.203	-0.311	-0.311	0.000	0.000	0.000	0.000
22	B	285	PRO	0	-0.006	0.015	10.951	-0.043	-0.043	0.000	0.000	0.000	0.000
23	B	286	SER	0	-0.008	0.002	13.857	0.033	0.033	0.000	0.000	0.000	0.000
24	B	287	ALA	0	-0.021	-0.019	15.732	0.000	0.000	0.000	0.000	0.000	0.000
25	B	288	PRO	0	0.003	0.009	15.778	0.012	0.012	0.000	0.000	0.000	0.000
26	B	289	PHE	0	0.019	-0.004	9.708	-0.033	-0.033	0.000	0.000	0.000	0.000
27	B	290	THR	0	0.003	-0.001	12.253	-0.018	-0.018	0.000	0.000	0.000	0.000
28	B	291	GLU	-1	-0.706	-0.841	7.598	-1.146	-1.146	0.000	0.000	0.000	0.000
29	B	292	ALA	0	0.073	0.032	8.022	-0.071	-0.071	0.000	0.000	0.000	0.000
30	B	293	SER	0	-0.067	-0.033	9.104	0.076	0.076	0.000	0.000	0.000	0.000
31	B	294	MET	0	0.042	0.023	5.683	0.004	0.004	0.000	0.000	0.000	0.000
32	B	295	MET	0	0.037	0.022	2.415	-5.646	-3.655	3.386	-1.512	-3.865	0.015
33	B	296	MET	0	0.039	0.030	4.842	0.113	0.281	-0.001	-0.004	-0.163	0.000
34	B	297	SER	0	-0.075	-0.047	7.253	-0.130	-0.130	0.000	0.000	0.000	0.000
35	B	298	LEU	0	0.022	0.006	2.403	-3.282	-0.585	1.686	-0.723	-3.661	0.000
36	B	299	THR	0	-0.006	-0.025	2.633	-6.118	-2.934	0.932	-1.382	-2.735	-0.019
37	B	300	LYS	1	0.810	0.924	4.282	0.254	0.393	0.000	-0.015	-0.124	0.000
38	B	301	LEU	0	-0.020	0.003	2.459	-0.962	0.451	1.435	-0.645	-2.203	0.004
39	B	302	ALA	0	0.015	0.002	2.494	-2.051	-0.439	0.625	-0.631	-1.607	0.002
40	B	303	ASP	-1	-0.833	-0.902	3.890	-0.396	-0.203	0.012	-0.043	-0.162	0.000
41	B	304	LYS	1	0.877	0.922	6.801	0.956	0.956	0.000	0.000	0.000	0.000
42	B	305	GLU	-1	-0.748	-0.839	1.538	-26.877	-39.981	27.858	-10.214	-4.539	-0.086
43	B	306	LEU	0	0.014	0.022	5.677	0.657	0.657	0.000	0.000	0.000	0.000
44	B	307	VAL	0	0.027	0.008	8.193	0.232	0.232	0.000	0.000	0.000	0.000
45	B	308	HIS	0	-0.022	-0.014	7.805	0.237	0.237	0.000	0.000	0.000	0.000
46	B	309	MET	0	-0.051	0.000	7.051	0.243	0.243	0.000	0.000	0.000	0.000
47	B	310	ILE	0	0.024	0.012	9.981	0.142	0.142	0.000	0.000	0.000	0.000
48	B	311	SER	0	-0.072	-0.051	12.844	0.076	0.076	0.000	0.000	0.000	0.000
49	B	312	TRP	0	-0.016	0.005	11.476	0.045	0.045	0.000	0.000	0.000	0.000
50	B	313	ALA	0	0.053	0.015	13.440	0.049	0.049	0.000	0.000	0.000	0.000
51	B	314	LYS	1	0.848	0.912	15.241	0.068	0.068	0.000	0.000	0.000	0.000
52	B	315	LYS	1	0.813	0.919	15.274	0.121	0.121	0.000	0.000	0.000	0.000
53	B	316	ILE	0	-0.028	-0.001	15.785	0.014	0.014	0.000	0.000	0.000	0.000
54	B	317	PRO	0	-0.008	-0.009	20.171	0.001	0.001	0.000	0.000	0.000	0.000
55	B	318	GLY	0	-0.006	-0.016	23.161	0.012	0.012	0.000	0.000	0.000	0.000
56	B	319	PHE	0	-0.001	-0.015	16.856	0.010	0.010	0.000	0.000	0.000	0.000
57	B	320	VAL	0	-0.011	-0.002	20.931	-0.006	-0.006	0.000	0.000	0.000	0.000
58	B	321	GLU	-1	-0.826	-0.917	22.649	0.030	0.030	0.000	0.000	0.000	0.000
59	B	322	LEU	0	-0.059	0.008	20.977	0.005	0.005	0.000	0.000	0.000	0.000
60	B	323	SER	0	-0.001	-0.018	24.919	-0.009	-0.009	0.000	0.000	0.000	0.000
61	B	324	LEU	0	0.021	-0.009	21.383	0.005	0.005	0.000	0.000	0.000	0.000
62	B	325	PHE	0	0.027	0.013	21.899	0.002	0.002	0.000	0.000	0.000	0.000
63	B	326	ASP	-1	-0.712	-0.814	20.982	0.095	0.095	0.000	0.000	0.000	0.000
64	B	327	GLN	0	-0.026	-0.012	19.072	0.000	0.000	0.000	0.000	0.000	0.000
65	B	328	VAL	0	0.020	0.008	17.064	0.001	0.001	0.000	0.000	0.000	0.000
66	B	329	ARG	1	0.858	0.915	16.045	-0.097	-0.097	0.000	0.000	0.000	0.000
67	B	330	LEU	0	-0.016	-0.008	15.785	0.032	0.032	0.000	0.000	0.000	0.000
68	B	331	LEU	0	-0.011	0.005	11.893	0.047	0.047	0.000	0.000	0.000	0.000
69	B	332	GLU	-1	-0.745	-0.876	11.775	0.266	0.266	0.000	0.000	0.000	0.000
70	B	333	SER	0	-0.044	0.007	11.054	0.080	0.080	0.000	0.000	0.000	0.000
71	B	334	CYS	0	-0.080	-0.029	11.133	0.065	0.065	0.000	0.000	0.000	0.000
72	B	335	TRP	0	0.073	0.020	4.925	0.261	0.261	0.000	0.000	0.000	0.000
73	B	336	MET	0	0.017	0.022	2.456	-1.486	-1.178	4.514	-0.822	-4.000	-0.002
74	B	337	GLU	-1	-0.832	-0.930	4.270	0.720	0.946	0.000	-0.027	-0.198	0.000
75	B	338	VAL	0	-0.010	-0.024	6.715	0.176	0.176	0.000	0.000	0.000	0.000
76	B	339	LEU	0	-0.006	0.004	2.480	-4.665	-0.992	3.156	-1.568	-5.261	0.015
77	B	340	MET	0	-0.036	0.010	2.157	-1.021	0.741	5.760	-1.553	-5.969	-0.005
78	B	341	MET	0	-0.004	0.004	3.613	-0.065	0.062	0.006	0.048	-0.181	0.000
79	B	342	GLY	0	-0.008	-0.001	5.097	-0.390	-0.331	-0.001	-0.007	-0.051	0.000
80	B	343	LEU	0	-0.017	0.003	2.380	-3.760	-1.750	3.415	-1.229	-4.196	0.008
81	B	344	MET	0	-0.027	-0.003	4.430	-1.210	-1.025	0.000	-0.037	-0.148	0.000
82	B	345	TRP	0	-0.027	-0.016	7.354	-0.282	-0.282	0.000	0.000	0.000	0.000
83	B	346	ARG	1	0.757	0.850	2.277	0.786	1.894	0.716	-0.606	-1.218	0.004
84	B	347	SER	0	0.003	-0.008	7.303	-0.125	-0.125	0.000	0.000	0.000	0.000
85	B	348	ILE	0	0.013	0.023	9.976	-0.139	-0.139	0.000	0.000	0.000	0.000
86	B	349	ASP	-1	-0.867	-0.952	12.579	0.431	0.431	0.000	0.000	0.000	0.000
87	B	350	HIS	0	-0.074	-0.030	12.673	-0.094	-0.094	0.000	0.000	0.000	0.000
88	B	351	PRO	0	-0.021	-0.017	12.939	0.084	0.084	0.000	0.000	0.000	0.000
89	B	352	GLY	0	-0.013	0.001	12.975	-0.033	-0.033	0.000	0.000	0.000	0.000
90	B	353	LYS	1	0.855	0.907	10.986	-0.422	-0.422	0.000	0.000	0.000	0.000
91	B	354	LEU	0	0.000	0.012	4.565	-0.111	0.051	-0.001	-0.004	-0.157	0.000
92	B	355	ILE	0	-0.002	-0.007	7.996	-0.027	-0.027	0.000	0.000	0.000	0.000
93	B	356	PHE	0	0.024	0.004	2.255	-5.303	-1.749	4.211	-1.423	-6.342	0.014
94	B	357	ALA	0	0.064	0.029	4.959	-1.312	-1.200	-0.001	-0.004	-0.107	0.000
95	B	358	PRO	0	0.005	-0.008	7.765	0.201	0.201	0.000	0.000	0.000	0.000
96	B	359	ASP	-1	-0.752	-0.872	10.631	-0.150	-0.150	0.000	0.000	0.000	0.000
97	B	360	LEU	0	-0.048	-0.035	5.676	-0.098	-0.098	0.000	0.000	0.000	0.000
98	B	361	VAL	0	-0.014	0.008	8.653	0.329	0.329	0.000	0.000	0.000	0.000
99	B	362	LEU	0	-0.004	0.011	6.159	-0.276	-0.276	0.000	0.000	0.000	0.000
100	B	363	ASP	-1	-0.795	-0.895	9.723	0.497	0.497	0.000	0.000	0.000	0.000
101	B	364	ARG	1	0.717	0.817	9.850	-0.129	-0.129	0.000	0.000	0.000	0.000
102	B	365	ASP	-1	-0.808	-0.898	10.633	-0.134	-0.134	0.000	0.000	0.000	0.000
103	B	366	GLU	-1	-0.729	-0.834	10.886	0.152	0.152	0.000	0.000	0.000	0.000
104	B	367	GLY	0	0.043	0.014	8.319	-0.100	-0.100	0.000	0.000	0.000	0.000
105	B	368	LYS	1	0.817	0.886	8.989	-0.132	-0.132	0.000	0.000	0.000	0.000
106	B	369	CYS	0	-0.121	-0.027	10.119	-0.042	-0.042	0.000	0.000	0.000	0.000
107	B	370	VAL	0	-0.022	-0.025	4.992	-0.079	-0.079	0.000	0.000	0.000	0.000
108	B	371	GLU	-1	-0.795	-0.876	7.744	-1.144	-1.144	0.000	0.000	0.000	0.000
109	B	372	GLY	0	0.017	0.009	6.496	-0.721	-0.721	0.000	0.000	0.000	0.000
110	B	373	ILE	0	-0.006	-0.008	2.204	-1.222	-0.817	3.769	-0.575	-3.599	0.001
111	B	374	LEU	0	-0.050	-0.012	4.631	0.537	0.633	-0.001	-0.005	-0.089	0.000
112	B	375	GLU	-1	-0.753	-0.854	7.883	0.115	0.115	0.000	0.000	0.000	0.000
113	B	376	ILE	0	-0.009	-0.005	2.705	-1.141	0.075	0.477	-0.236	-1.456	0.000
114	B	377	PHE	0	0.024	-0.008	3.443	-0.543	0.374	0.017	-0.118	-0.816	0.000
115	B	378	ASP	-1	-0.778	-0.875	6.165	0.492	0.492	0.000	0.000	0.000	0.000
116	B	379	MET	0	-0.035	0.019	7.507	0.058	0.058	0.000	0.000	0.000	0.000
117	B	380	LEU	0	0.038	0.026	2.757	-0.978	-0.021	0.387	-0.192	-1.152	-0.001
118	B	381	LEU	0	0.025	0.041	6.947	0.017	0.017	0.000	0.000	0.000	0.000
119	B	382	ALA	0	0.000	0.012	9.654	-0.063	-0.063	0.000	0.000	0.000	0.000
120	B	383	THR	0	-0.044	-0.043	9.294	-0.092	-0.092	0.000	0.000	0.000	0.000
121	B	384	THR	0	0.009	-0.012	8.300	0.037	0.037	0.000	0.000	0.000	0.000
122	B	385	SER	0	-0.020	-0.014	10.692	-0.092	-0.092	0.000	0.000	0.000	0.000
123	B	386	ARG	1	0.875	0.947	13.069	-0.449	-0.449	0.000	0.000	0.000	0.000
124	B	387	PHE	0	0.049	0.009	11.254	-0.066	-0.066	0.000	0.000	0.000	0.000
125	B	388	ARG	1	0.799	0.889	14.233	-0.543	-0.543	0.000	0.000	0.000	0.000
126	B	389	GLU	-1	-0.834	-0.903	16.433	0.318	0.318	0.000	0.000	0.000	0.000
127	B	390	LEU	0	-0.038	-0.020	17.815	-0.047	-0.047	0.000	0.000	0.000	0.000
128	B	391	LYS	1	0.866	0.941	18.892	-0.280	-0.280	0.000	0.000	0.000	0.000
129	B	392	LEU	0	0.006	0.027	13.274	-0.035	-0.035	0.000	0.000	0.000	0.000
130	B	393	GLN	0	0.003	-0.011	17.322	-0.004	-0.004	0.000	0.000	0.000	0.000
131	B	394	HIS	0	0.075	0.042	13.358	0.050	0.050	0.000	0.000	0.000	0.000
132	B	395	LYS	1	0.857	0.911	16.131	-0.118	-0.118	0.000	0.000	0.000	0.000
133	B	396	GLU	-1	-0.728	-0.833	17.676	0.268	0.268	0.000	0.000	0.000	0.000
134	B	397	TYR	0	-0.006	-0.016	9.121	0.045	0.045	0.000	0.000	0.000	0.000
135	B	398	LEU	0	-0.024	0.005	13.244	0.027	0.027	0.000	0.000	0.000	0.000
136	B	399	CYS	0	-0.038	-0.012	14.897	-0.022	-0.022	0.000	0.000	0.000	0.000
137	B	400	VAL	0	0.027	0.002	12.641	-0.011	-0.011	0.000	0.000	0.000	0.000
138	B	401	LYS	1	0.826	0.904	8.484	-0.201	-0.201	0.000	0.000	0.000	0.000
139	B	402	ALA	0	0.023	0.007	12.222	-0.021	-0.021	0.000	0.000	0.000	0.000
140	B	403	MET	0	-0.041	-0.024	15.308	-0.019	-0.019	0.000	0.000	0.000	0.000
141	B	404	ILE	0	-0.015	-0.003	9.869	-0.020	-0.020	0.000	0.000	0.000	0.000
142	B	405	LEU	0	0.014	0.000	13.363	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	406	LEU	0	-0.027	-0.012	14.405	-0.021	-0.021	0.000	0.000	0.000	0.000
144	B	407	ASN	0	-0.048	-0.025	16.996	-0.028	-0.028	0.000	0.000	0.000	0.000
145	B	408	SER	0	-0.033	-0.020	14.286	-0.006	-0.006	0.000	0.000	0.000	0.000
146	B	409	SER	0	0.003	-0.035	16.021	-0.039	-0.039	0.000	0.000	0.000	0.000
147	B	410	MET	0	0.023	0.019	16.683	-0.018	-0.018	0.000	0.000	0.000	0.000
148	B	411	TYR	0	0.071	0.032	19.917	-0.014	-0.014	0.000	0.000	0.000	0.000
149	B	412	PRO	0	0.006	-0.002	22.606	-0.010	-0.010	0.000	0.000	0.000	0.000
150	B	413	LEU	0	0.038	0.036	19.861	-0.011	-0.011	0.000	0.000	0.000	0.000
151	B	414	VAL	0	0.014	0.025	22.662	-0.010	-0.010	0.000	0.000	0.000	0.000
152	B	415	THR	0	-0.077	-0.051	25.091	-0.010	-0.010	0.000	0.000	0.000	0.000
153	B	416	ALA	0	-0.008	0.007	26.418	-0.006	-0.006	0.000	0.000	0.000	0.000
154	B	417	THR	0	-0.061	-0.047	24.511	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	418	GLN	0	-0.048	-0.033	26.228	-0.009	-0.009	0.000	0.000	0.000	0.000
156	B	419	ASP	-1	-0.849	-0.908	28.327	0.055	0.055	0.000	0.000	0.000	0.000
157	B	420	ALA	0	-0.036	-0.005	30.946	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	421	ASP	-1	-0.828	-0.917	30.545	0.050	0.050	0.000	0.000	0.000	0.000
159	B	422	SER	0	-0.018	-0.019	25.488	0.000	0.000	0.000	0.000	0.000	0.000
160	B	423	SER	0	0.060	0.017	26.073	0.006	0.006	0.000	0.000	0.000	0.000
161	B	424	ARG	1	0.862	0.914	27.016	-0.042	-0.042	0.000	0.000	0.000	0.000
162	B	425	LYS	1	0.811	0.907	25.902	-0.035	-0.035	0.000	0.000	0.000	0.000
163	B	426	LEU	0	0.032	0.033	20.446	0.003	0.003	0.000	0.000	0.000	0.000
164	B	427	ALA	0	0.018	0.007	23.373	0.012	0.012	0.000	0.000	0.000	0.000
165	B	428	HIS	0	-0.011	-0.004	25.618	0.008	0.008	0.000	0.000	0.000	0.000
166	B	429	LEU	0	0.005	0.003	20.368	0.005	0.005	0.000	0.000	0.000	0.000
167	B	430	LEU	0	0.014	0.015	19.517	0.010	0.010	0.000	0.000	0.000	0.000
168	B	431	ASN	0	-0.005	0.010	22.223	0.012	0.012	0.000	0.000	0.000	0.000
169	B	432	ALA	0	-0.015	-0.012	25.076	0.004	0.004	0.000	0.000	0.000	0.000
170	B	433	VAL	0	0.010	-0.009	18.721	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	434	THR	0	0.011	-0.001	21.877	0.019	0.019	0.000	0.000	0.000	0.000
172	B	435	ASP	-1	-0.808	-0.900	23.058	0.113	0.113	0.000	0.000	0.000	0.000
173	B	436	ALA	0	-0.024	-0.005	22.996	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	437	LEU	0	0.052	0.021	18.696	0.002	0.002	0.000	0.000	0.000	0.000
175	B	438	VAL	0	0.002	-0.001	22.186	0.003	0.003	0.000	0.000	0.000	0.000
176	B	439	TRP	0	-0.023	-0.009	24.195	-0.003	-0.003	0.000	0.000	0.000	0.000
177	B	440	VAL	0	-0.053	-0.030	21.257	-0.006	-0.006	0.000	0.000	0.000	0.000
178	B	441	ILE	0	0.013	0.017	21.509	0.000	0.000	0.000	0.000	0.000	0.000
179	B	442	ALA	0	-0.010	0.015	24.757	-0.005	-0.005	0.000	0.000	0.000	0.000
180	B	443	LYS	1	0.824	0.915	25.760	-0.129	-0.129	0.000	0.000	0.000	0.000
181	B	444	SER	0	-0.066	-0.048	24.931	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	445	GLY	0	0.000	0.000	26.981	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	446	ILE	0	-0.032	-0.001	26.336	-0.009	-0.009	0.000	0.000	0.000	0.000
184	B	447	SER	0	0.054	0.020	30.471	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	448	SER	0	0.080	0.024	31.205	0.006	0.006	0.000	0.000	0.000	0.000
186	B	449	GLN	0	0.020	0.028	30.954	0.001	0.001	0.000	0.000	0.000	0.000
187	B	450	GLN	0	0.029	0.000	28.630	0.004	0.004	0.000	0.000	0.000	0.000
188	B	451	GLN	0	-0.023	-0.018	26.897	0.014	0.014	0.000	0.000	0.000	0.000
189	B	452	SER	0	0.005	0.000	26.015	0.011	0.011	0.000	0.000	0.000	0.000
190	B	453	MET	0	-0.024	-0.016	25.529	0.006	0.006	0.000	0.000	0.000	0.000
191	B	454	ARG	1	0.733	0.837	20.479	-0.245	-0.245	0.000	0.000	0.000	0.000
192	B	455	LEU	0	0.035	0.010	21.433	0.024	0.024	0.000	0.000	0.000	0.000
193	B	456	ALA	0	0.012	0.006	21.181	0.017	0.017	0.000	0.000	0.000	0.000
194	B	457	ASN	0	0.000	-0.014	20.253	0.008	0.008	0.000	0.000	0.000	0.000
195	B	458	LEU	0	-0.022	-0.016	16.779	0.033	0.033	0.000	0.000	0.000	0.000
196	B	459	LEU	0	0.021	0.016	16.103	0.045	0.045	0.000	0.000	0.000	0.000
197	B	460	MET	0	-0.009	-0.002	16.753	0.010	0.010	0.000	0.000	0.000	0.000
198	B	461	LEU	0	-0.030	0.000	13.643	-0.002	-0.002	0.000	0.000	0.000	0.000
199	B	462	LEU	0	0.040	0.018	11.979	0.054	0.054	0.000	0.000	0.000	0.000
200	B	463	SER	0	-0.042	-0.024	12.362	0.009	0.009	0.000	0.000	0.000	0.000
201	B	464	HIS	0	-0.019	-0.008	11.341	-0.022	-0.022	0.000	0.000	0.000	0.000
202	B	465	VAL	0	0.015	0.016	7.156	0.028	0.028	0.000	0.000	0.000	0.000
203	B	466	ARG	1	0.862	0.934	7.817	-0.446	-0.446	0.000	0.000	0.000	0.000
204	B	467	HIS	0	-0.036	-0.037	9.794	-0.026	-0.026	0.000	0.000	0.000	0.000
205	B	468	ALA	0	0.015	0.001	5.515	-0.060	-0.060	0.000	0.000	0.000	0.000
206	B	469	SER	0	0.009	-0.033	4.656	-0.236	-0.054	-0.001	-0.017	-0.164	0.000
207	B	470	ASN	0	0.019	0.020	5.753	0.104	0.104	0.000	0.000	0.000	0.000
208	B	471	LYS	1	0.796	0.874	5.717	0.176	0.176	0.000	0.000	0.000	0.000
209	B	472	GLY	0	0.021	0.005	2.215	-1.495	-0.831	2.376	-1.351	-1.688	0.001
210	B	473	MET	0	0.035	0.023	2.738	1.633	1.930	0.683	0.644	-1.624	-0.013
211	B	474	GLU	-1	-0.808	-0.878	5.211	-0.273	-0.191	-0.001	-0.006	-0.075	0.000
212	B	475	HIS	0	-0.017	-0.003	1.795	-16.975	-23.924	19.668	-6.271	-6.449	-0.044
213	B	476	LEU	0	0.024	0.012	2.217	-2.851	-0.194	1.370	-0.942	-3.085	-0.001
214	B	477	LEU	0	0.044	0.023	3.872	-1.620	-1.226	0.027	-0.123	-0.297	0.001
215	B	478	ASN	0	-0.034	-0.014	5.782	0.069	0.069	0.000	0.000	0.000	0.000
216	B	479	MET	0	-0.038	-0.016	3.550	0.099	0.378	0.002	-0.035	-0.245	0.000
217	B	480	LYS	1	0.859	0.943	6.143	-0.042	-0.042	0.000	0.000	0.000	0.000
218	B	481	CYS	0	-0.072	-0.043	8.761	-0.069	-0.069	0.000	0.000	0.000	0.000
219	B	482	LYS	1	0.771	0.861	7.988	1.104	1.104	0.000	0.000	0.000	0.000
220	B	483	ASN	0	-0.051	-0.014	10.541	0.040	0.040	0.000	0.000	0.000	0.000
221	B	484	VAL	0	0.006	0.006	8.072	0.024	0.024	0.000	0.000	0.000	0.000
222	B	485	VAL	0	-0.020	-0.013	4.929	-0.048	-0.048	0.000	0.000	0.000	0.000
223	B	486	PRO	0	-0.019	0.009	7.997	0.117	0.117	0.000	0.000	0.000	0.000
224	B	487	VAL	0	-0.014	-0.010	6.341	-0.077	-0.077	0.000	0.000	0.000	0.000
225	B	488	TYR	0	0.020	-0.020	9.642	0.020	0.020	0.000	0.000	0.000	0.000
226	B	489	ASP	-1	-0.838	-0.907	12.050	-0.165	-0.165	0.000	0.000	0.000	0.000
227	B	490	LEU	0	0.059	0.024	11.744	0.051	0.051	0.000	0.000	0.000	0.000
228	B	491	LEU	0	-0.039	-0.026	5.482	0.058	0.058	0.000	0.000	0.000	0.000
229	B	492	LEU	0	-0.057	-0.025	8.438	0.193	0.193	0.000	0.000	0.000	0.000
230	B	493	GLU	-1	-0.915	-0.958	11.006	0.031	0.031	0.000	0.000	0.000	0.000
231	B	494	MET	0	-0.068	-0.025	10.006	0.033	0.033	0.000	0.000	0.000	0.000
232	B	495	LEU	0	-0.044	-0.014	6.261	0.159	0.159	0.000	0.000	0.000	0.000
233	B	496	ASN	0	-0.078	-0.053	9.482	-0.056	-0.056	0.000	0.000	0.000	0.000
234	B	497	ALA	-1	-0.919	-0.946	9.738	0.413	0.413	0.000	0.000	0.000	0.000

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