FMO DATABASE

FMODB ID: R12M8

Calculation Name: 1X78-A-Xray165

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: [5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile

ligand 3-letter code: 244

PDB ID: 1X78

Chain ID: A

ChEMBL ID: CHEMBL242

UniProt ID: Q92731

Base Structure: X-ray

Registration Date: 2020-10-14

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Water(s) essential for molecular recognition.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	232
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2978547.261354
FMO2-HF: Nuclear repulsion	2883334.635477
FMO2-HF: Total energy	-95212.625878
FMO2-MP2: Total energy	-95479.545676

3D Structure

Snapshot

Ligand structure

244

Ligand Interaction

Ligand binding energy (frag 1-230,232 : frag 231)

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.
-122.7890	-108.5109	91.1702	-41.5918	-63.8565	0.1227

Interactive mode: IFIE and PIEDA for fragment #231(A:201:244 )

Summations of interaction energy for fragment #231(A:201:244 )

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.
-122.79	-108.511	91.171	-41.594	-63.857	-0.112

Interaction energy analysis for fragmet #231(A:201:244 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.110 / q_NPA : ******

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].	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	266	GLU	0	-0.087	25.797	0.007	0.007	0.000	0.000	0.000	0.000
2	A	267	GLN	0	0.127	25.174	0.010	0.010	0.000	0.000	0.000	0.000
3	A	268	LEU	0	0.018	21.846	-0.011	-0.011	0.000	0.000	0.000	0.000
4	A	269	VAL	0	0.022	20.170	-0.006	-0.006	0.000	0.000	0.000	0.000
5	A	270	LEU	0	0.002	20.213	0.006	0.006	0.000	0.000	0.000	0.000
6	A	271	THR	0	0.007	20.845	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	272	LEU	0	-0.009	16.760	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	273	LEU	0	-0.019	16.142	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	274	GLU	-1	-0.941	16.464	-0.081	-0.081	0.000	0.000	0.000	0.000
10	A	275	ALA	0	-0.071	15.678	-0.057	-0.057	0.000	0.000	0.000	0.000
11	A	276	GLU	-1	-0.868	11.121	0.040	0.040	0.000	0.000	0.000	0.000
12	A	277	PRO	0	-0.051	8.332	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	278	PRO	0	-0.013	10.647	0.130	0.130	0.000	0.000	0.000	0.000
14	A	279	HIS	0	0.015	8.785	-0.350	-0.350	0.000	0.000	0.000	0.000
15	A	280	VAL	0	-0.003	6.137	0.112	0.112	0.000	0.000	0.000	0.000
16	A	281	LEU	0	0.007	7.593	0.031	0.031	0.000	0.000	0.000	0.000
17	A	282	ILE	0	-0.007	6.826	-0.314	-0.314	0.000	0.000	0.000	0.000
18	A	283	SER	0	-0.076	9.464	0.084	0.084	0.000	0.000	0.000	0.000
19	A	284	ARG	1	0.887	11.591	-0.627	-0.627	0.000	0.000	0.000	0.000
20	A	285	PRO	0	-0.015	13.778	0.088	0.088	0.000	0.000	0.000	0.000
21	A	286	SER	0	-0.015	16.203	0.090	0.090	0.000	0.000	0.000	0.000
22	A	287	ALA	0	0.057	16.517	-0.071	-0.071	0.000	0.000	0.000	0.000
23	A	288	PRO	0	0.018	16.132	0.137	0.137	0.000	0.000	0.000	0.000
24	A	289	PHE	0	0.011	10.561	-0.065	-0.065	0.000	0.000	0.000	0.000
25	A	290	THR	0	0.025	13.508	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	291	GLU	-1	-0.841	9.111	0.060	0.060	0.000	0.000	0.000	0.000
27	A	292	ALA	0	0.010	9.121	0.127	0.127	0.000	0.000	0.000	0.000
28	A	293	SER	0	-0.031	9.792	0.058	0.058	0.000	0.000	0.000	0.000
29	A	294	MET	0	0.026	6.087	-0.107	-0.107	0.000	0.000	0.000	0.000
30	A	295	MET	0	0.060	2.073	-0.271	-3.581	7.699	-1.297	-3.092	0.014
31	A	296	MET	0	-0.005	5.148	-0.841	-0.691	-0.001	-0.003	-0.146	0.000
32	A	297	SER	0	-0.022	7.317	-0.659	-0.659	0.000	0.000	0.000	0.000
33	A	298	LEU	0	0.016	2.603	-5.424	-2.138	2.032	-1.213	-4.105	0.010
34	A	299	THR	0	0.002	2.578	-10.681	-7.088	1.084	-1.778	-2.899	-0.026
35	A	300	LYS	1	0.947	4.156	0.741	0.888	0.000	-0.016	-0.131	0.000
36	A	301	LEU	0	-0.092	1.970	-0.276	0.806	2.474	-1.014	-2.543	0.002
37	A	302	ALA	0	0.038	2.198	-2.873	-1.174	2.136	-1.262	-2.574	0.000
38	A	303	ASP	-1	-0.860	3.607	-0.475	-0.341	0.063	0.091	-0.288	0.001
39	A	304	LYS	1	0.878	6.632	2.376	2.376	0.000	0.000	0.000	0.000
40	A	305	GLU	-1	-0.787	1.455	-40.089	-57.844	41.202	-17.939	-5.508	-0.129
41	A	306	LEU	0	0.039	5.883	1.037	1.037	0.000	0.000	0.000	0.000
42	A	307	VAL	0	0.030	8.239	0.495	0.495	0.000	0.000	0.000	0.000
43	A	308	HIS	0	-0.042	8.300	0.497	0.497	0.000	0.000	0.000	0.000
44	A	309	MET	0	-0.015	6.991	0.357	0.357	0.000	0.000	0.000	0.000
45	A	310	ILE	0	0.053	9.892	0.273	0.273	0.000	0.000	0.000	0.000
46	A	311	SER	0	-0.068	13.326	0.167	0.167	0.000	0.000	0.000	0.000
47	A	312	TRP	0	-0.029	11.609	0.113	0.113	0.000	0.000	0.000	0.000
48	A	313	ALA	0	0.088	13.586	0.097	0.097	0.000	0.000	0.000	0.000
49	A	314	LYS	1	0.911	15.368	0.468	0.468	0.000	0.000	0.000	0.000
50	A	315	LYS	1	0.902	16.156	0.401	0.401	0.000	0.000	0.000	0.000
51	A	316	ILE	0	-0.028	15.356	0.050	0.050	0.000	0.000	0.000	0.000
52	A	317	PRO	0	-0.009	19.333	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	318	GLY	0	0.052	23.144	0.015	0.015	0.000	0.000	0.000	0.000
54	A	319	PHE	0	0.039	17.689	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	320	VAL	0	-0.002	21.361	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	321	GLU	-1	-0.975	23.201	-0.134	-0.134	0.000	0.000	0.000	0.000
57	A	322	LEU	0	-0.103	21.752	0.013	0.013	0.000	0.000	0.000	0.000
58	A	323	SER	0	0.019	25.521	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	324	LEU	0	0.046	22.574	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	325	PHE	0	0.024	22.917	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	326	ASP	-1	-0.743	22.912	-0.183	-0.183	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.069	19.770	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	328	VAL	0	0.037	18.247	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	329	ARG	1	0.877	17.949	0.165	0.165	0.000	0.000	0.000	0.000
65	A	330	LEU	0	-0.056	17.249	0.000	0.000	0.000	0.000	0.000	0.000
66	A	331	LEU	0	0.001	12.858	0.027	0.027	0.000	0.000	0.000	0.000
67	A	332	GLU	-1	-0.883	13.102	-0.445	-0.445	0.000	0.000	0.000	0.000
68	A	333	SER	0	-0.081	13.469	0.000	0.000	0.000	0.000	0.000	0.000
69	A	334	CYS	0	-0.079	11.737	0.015	0.015	0.000	0.000	0.000	0.000
70	A	335	TRP	0	0.067	5.273	0.277	0.277	0.000	0.000	0.000	0.000
71	A	336	MET	0	0.046	3.745	-1.462	0.472	0.144	-0.431	-1.646	0.002
72	A	337	GLU	-1	-0.831	5.300	0.691	0.691	0.000	0.000	0.000	0.000
73	A	338	VAL	0	-0.022	6.658	0.413	0.413	0.000	0.000	0.000	0.000
74	A	339	LEU	0	-0.015	2.685	-3.203	-0.291	2.868	-1.446	-4.334	0.013
75	A	340	MET	0	-0.018	2.731	-1.093	1.973	1.055	-1.125	-2.995	-0.009
76	A	341	MET	0	-0.022	3.624	0.409	0.514	0.003	0.064	-0.172	0.000
77	A	342	GLY	0	-0.002	5.296	-0.212	-0.212	0.000	0.000	0.000	0.000
78	A	343	LEU	0	-0.002	2.548	-2.482	-0.625	0.534	-0.645	-1.746	0.004
79	A	344	MET	0	-0.033	4.493	-0.969	-0.804	0.000	-0.021	-0.144	0.000
80	A	345	TRP	0	-0.006	7.585	-0.353	-0.353	0.000	0.000	0.000	0.000
81	A	346	ARG	1	0.794	2.352	-7.010	-5.599	1.260	-1.010	-1.660	0.012
82	A	347	SER	0	-0.008	7.530	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	348	ILE	0	0.003	10.233	-0.130	-0.130	0.000	0.000	0.000	0.000
84	A	349	ASP	-1	-0.955	12.966	0.832	0.832	0.000	0.000	0.000	0.000
85	A	350	HIS	0	-0.058	12.942	-0.118	-0.118	0.000	0.000	0.000	0.000
86	A	351	PRO	0	-0.030	14.105	0.286	0.286	0.000	0.000	0.000	0.000
87	A	352	GLY	0	-0.010	13.087	-0.132	-0.132	0.000	0.000	0.000	0.000
88	A	353	LYS	1	0.957	10.866	-1.466	-1.466	0.000	0.000	0.000	0.000
89	A	354	LEU	0	0.014	4.437	-0.290	-0.106	0.000	-0.016	-0.167	0.000
90	A	355	ILE	0	-0.022	8.264	-0.070	-0.070	0.000	0.000	0.000	0.000
91	A	356	PHE	0	0.027	2.985	-6.908	-2.184	1.366	-1.521	-4.569	0.020
92	A	357	ALA	0	0.039	4.299	-2.579	-2.436	0.000	-0.025	-0.117	0.000
93	A	358	PRO	0	-0.014	6.955	0.551	0.551	0.000	0.000	0.000	0.000
94	A	359	ASP	-1	-0.787	9.806	-0.304	-0.304	0.000	0.000	0.000	0.000
95	A	360	LEU	0	-0.057	5.207	-0.229	-0.229	0.000	0.000	0.000	0.000
96	A	361	VAL	0	-0.030	8.395	0.740	0.740	0.000	0.000	0.000	0.000
97	A	362	LEU	0	0.000	6.045	-0.185	-0.185	0.000	0.000	0.000	0.000
98	A	363	ASP	-1	-0.814	9.449	2.326	2.326	0.000	0.000	0.000	0.000
99	A	364	ARG	1	0.891	9.082	-1.119	-1.119	0.000	0.000	0.000	0.000
100	A	365	ASP	-1	-0.955	10.144	1.203	1.203	0.000	0.000	0.000	0.000
101	A	366	GLU	-1	-0.865	10.403	1.941	1.941	0.000	0.000	0.000	0.000
102	A	367	GLY	0	0.013	7.766	0.116	0.116	0.000	0.000	0.000	0.000
103	A	368	LYS	1	0.862	8.377	-1.447	-1.447	0.000	0.000	0.000	0.000
104	A	369	CYS	0	-0.107	11.074	-0.347	-0.347	0.000	0.000	0.000	0.000
105	A	370	VAL	0	0.050	5.217	-0.152	-0.152	0.000	0.000	0.000	0.000
106	A	371	GLU	-1	-0.914	8.292	-0.970	-0.970	0.000	0.000	0.000	0.000
107	A	372	GLY	0	0.034	6.761	-0.953	-0.953	0.000	0.000	0.000	0.000
108	A	373	ILE	0	-0.020	2.411	-3.223	-1.860	2.700	-0.948	-3.116	0.007
109	A	374	LEU	0	-0.008	5.341	2.083	2.163	-0.001	-0.001	-0.078	0.000
110	A	375	GLU	-1	-0.958	7.167	-0.934	-0.934	0.000	0.000	0.000	0.000
111	A	376	ILE	0	0.050	2.441	-1.924	-1.049	3.097	-0.741	-3.231	-0.003
112	A	377	PHE	0	0.026	2.468	-0.543	0.091	2.481	-0.674	-2.442	0.010
113	A	378	ASP	-1	-0.810	5.185	1.353	1.386	-0.001	-0.005	-0.027	0.000
114	A	379	MET	0	-0.072	6.656	-0.180	-0.180	0.000	0.000	0.000	0.000
115	A	380	LEU	0	0.034	3.018	-1.339	-0.517	0.621	-0.343	-1.100	0.005
116	A	381	LEU	0	0.021	7.263	-0.682	-0.682	0.000	0.000	0.000	0.000
117	A	382	ALA	0	-0.010	9.604	-0.481	-0.481	0.000	0.000	0.000	0.000
118	A	383	THR	0	-0.015	10.533	-0.417	-0.417	0.000	0.000	0.000	0.000
119	A	384	THR	0	-0.015	9.514	-0.176	-0.176	0.000	0.000	0.000	0.000
120	A	385	SER	0	-0.048	11.702	-0.291	-0.291	0.000	0.000	0.000	0.000
121	A	386	ARG	1	0.936	14.884	-0.872	-0.872	0.000	0.000	0.000	0.000
122	A	387	PHE	0	0.048	11.094	-0.193	-0.193	0.000	0.000	0.000	0.000
123	A	388	ARG	1	0.924	14.064	-1.689	-1.689	0.000	0.000	0.000	0.000
124	A	389	GLU	-1	-0.990	16.833	0.706	0.706	0.000	0.000	0.000	0.000
125	A	390	LEU	0	-0.071	17.648	-0.106	-0.106	0.000	0.000	0.000	0.000
126	A	391	LYS	1	0.943	19.222	-0.657	-0.657	0.000	0.000	0.000	0.000
127	A	392	LEU	0	-0.017	13.364	-0.073	-0.073	0.000	0.000	0.000	0.000
128	A	393	GLN	0	-0.028	17.204	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	394	HIS	0	0.058	13.616	-0.043	-0.043	0.000	0.000	0.000	0.000
130	A	395	LYS	1	1.001	16.001	-0.222	-0.222	0.000	0.000	0.000	0.000
131	A	396	GLU	-1	-0.732	17.617	0.456	0.456	0.000	0.000	0.000	0.000
132	A	397	TYR	0	0.003	8.954	0.051	0.051	0.000	0.000	0.000	0.000
133	A	398	LEU	0	-0.021	13.453	0.004	0.004	0.000	0.000	0.000	0.000
134	A	399	CYS	0	-0.039	15.113	-0.059	-0.059	0.000	0.000	0.000	0.000
135	A	400	VAL	0	0.051	12.780	-0.045	-0.045	0.000	0.000	0.000	0.000
136	A	401	LYS	1	0.899	8.901	-0.213	-0.213	0.000	0.000	0.000	0.000
137	A	402	ALA	0	0.009	12.316	-0.075	-0.075	0.000	0.000	0.000	0.000
138	A	403	MET	0	-0.044	15.313	-0.041	-0.041	0.000	0.000	0.000	0.000
139	A	404	ILE	0	-0.025	10.384	-0.038	-0.038	0.000	0.000	0.000	0.000
140	A	405	LEU	0	0.015	13.439	-0.057	-0.057	0.000	0.000	0.000	0.000
141	A	406	LEU	0	-0.028	14.501	-0.051	-0.051	0.000	0.000	0.000	0.000
142	A	407	ASN	0	-0.019	17.059	-0.047	-0.047	0.000	0.000	0.000	0.000
143	A	408	SER	0	-0.019	14.902	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	409	SER	0	0.043	17.018	-0.053	-0.053	0.000	0.000	0.000	0.000
145	A	410	MET	0	-0.006	17.887	0.023	0.023	0.000	0.000	0.000	0.000
146	A	411	TYR	0	0.033	17.877	0.014	0.014	0.000	0.000	0.000	0.000
147	A	412	PRO	0	0.053	22.914	0.007	0.007	0.000	0.000	0.000	0.000
148	A	413	LEU	0	-0.002	23.726	0.013	0.013	0.000	0.000	0.000	0.000
149	A	414	VAL	0	-0.015	23.958	0.010	0.010	0.000	0.000	0.000	0.000
150	A	415	THR	0	-0.077	26.870	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	416	ALA	0	-0.005	29.574	0.005	0.005	0.000	0.000	0.000	0.000
152	A	417	THR	0	0.038	29.968	0.005	0.005	0.000	0.000	0.000	0.000
153	A	418	GLN	0	-0.074	32.117	0.002	0.002	0.000	0.000	0.000	0.000
154	A	419	ASP	-1	-0.907	33.602	-0.075	-0.075	0.000	0.000	0.000	0.000
155	A	420	ALA	0	0.044	31.209	0.002	0.002	0.000	0.000	0.000	0.000
156	A	421	ASP	-1	-0.863	31.879	-0.113	-0.113	0.000	0.000	0.000	0.000
157	A	422	SER	0	-0.017	26.647	0.005	0.005	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.021	27.361	0.004	0.004	0.000	0.000	0.000	0.000
159	A	424	ARG	1	0.898	27.800	0.081	0.081	0.000	0.000	0.000	0.000
160	A	425	LYS	1	0.887	27.657	0.117	0.117	0.000	0.000	0.000	0.000
161	A	426	LEU	0	0.051	21.316	0.009	0.009	0.000	0.000	0.000	0.000
162	A	427	ALA	0	0.018	24.362	0.017	0.017	0.000	0.000	0.000	0.000
163	A	428	HIS	0	-0.019	26.438	0.020	0.020	0.000	0.000	0.000	0.000
164	A	429	LEU	0	0.002	21.575	0.017	0.017	0.000	0.000	0.000	0.000
165	A	430	LEU	0	0.007	20.126	0.022	0.022	0.000	0.000	0.000	0.000
166	A	431	ASN	0	-0.027	22.653	0.028	0.028	0.000	0.000	0.000	0.000
167	A	432	ALA	0	0.063	24.707	0.018	0.018	0.000	0.000	0.000	0.000
168	A	433	VAL	0	-0.018	18.579	0.018	0.018	0.000	0.000	0.000	0.000
169	A	434	THR	0	-0.040	21.743	0.041	0.041	0.000	0.000	0.000	0.000
170	A	435	ASP	-1	-0.927	23.048	0.111	0.111	0.000	0.000	0.000	0.000
171	A	436	ALA	0	-0.049	22.264	0.012	0.012	0.000	0.000	0.000	0.000
172	A	437	LEU	0	0.030	19.021	0.020	0.020	0.000	0.000	0.000	0.000
173	A	438	VAL	0	0.019	22.141	0.023	0.023	0.000	0.000	0.000	0.000
174	A	439	TRP	0	0.022	24.194	0.009	0.009	0.000	0.000	0.000	0.000
175	A	440	VAL	0	-0.042	21.280	0.002	0.002	0.000	0.000	0.000	0.000
176	A	441	ILE	0	-0.012	22.117	0.010	0.010	0.000	0.000	0.000	0.000
177	A	442	ALA	0	0.034	25.234	0.003	0.003	0.000	0.000	0.000	0.000
178	A	443	LYS	1	0.823	27.121	-0.177	-0.177	0.000	0.000	0.000	0.000
179	A	444	SER	0	-0.080	25.846	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	445	GLY	0	0.017	27.898	0.004	0.004	0.000	0.000	0.000	0.000
181	A	446	ILE	0	-0.003	26.976	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	447	SER	0	0.039	31.101	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	448	SER	0	0.087	31.479	0.013	0.013	0.000	0.000	0.000	0.000
184	A	449	GLN	0	0.014	31.426	0.015	0.015	0.000	0.000	0.000	0.000
185	A	450	GLN	0	0.032	29.116	0.025	0.025	0.000	0.000	0.000	0.000
186	A	451	GLN	0	-0.027	27.456	0.019	0.019	0.000	0.000	0.000	0.000
187	A	452	SER	0	0.017	26.496	0.008	0.008	0.000	0.000	0.000	0.000
188	A	453	MET	0	0.006	26.397	0.011	0.011	0.000	0.000	0.000	0.000
189	A	454	ARG	1	0.739	20.420	-0.454	-0.454	0.000	0.000	0.000	0.000
190	A	455	LEU	0	0.031	22.034	0.039	0.039	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.026	21.736	0.016	0.016	0.000	0.000	0.000	0.000
192	A	457	ASN	0	-0.028	21.035	0.024	0.024	0.000	0.000	0.000	0.000
193	A	458	LEU	0	-0.008	17.027	0.064	0.064	0.000	0.000	0.000	0.000
194	A	459	LEU	0	0.015	16.882	0.045	0.045	0.000	0.000	0.000	0.000
195	A	460	MET	0	-0.049	17.938	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	461	LEU	0	-0.009	14.208	0.001	0.001	0.000	0.000	0.000	0.000
197	A	462	LEU	0	0.020	12.887	0.092	0.092	0.000	0.000	0.000	0.000
198	A	463	SER	0	-0.006	13.569	-0.050	-0.050	0.000	0.000	0.000	0.000
199	A	464	HIS	0	0.018	12.404	-0.165	-0.165	0.000	0.000	0.000	0.000
200	A	465	VAL	0	0.015	8.103	0.051	0.051	0.000	0.000	0.000	0.000
201	A	466	ARG	1	0.904	8.833	-0.056	-0.056	0.000	0.000	0.000	0.000
202	A	467	HIS	0	-0.071	9.753	-0.421	-0.421	0.000	0.000	0.000	0.000
203	A	468	ALA	0	0.067	6.048	-0.389	-0.389	0.000	0.000	0.000	0.000
204	A	469	SER	0	0.005	4.825	-1.151	-1.054	-0.001	-0.005	-0.091	0.000
205	A	470	ASN	0	0.019	6.163	-0.499	-0.499	0.000	0.000	0.000	0.000
206	A	471	LYS	1	0.950	5.835	0.918	0.918	0.000	0.000	0.000	0.000
207	A	472	GLY	0	0.018	2.767	-2.644	-2.159	0.672	-0.566	-0.592	0.000
208	A	473	MET	0	0.000	3.352	0.025	0.585	0.068	0.270	-0.898	-0.001
209	A	474	GLU	-1	-0.963	6.448	-1.925	-1.925	0.000	0.000	0.000	0.000
210	A	475	HIS	0	0.023	1.897	-23.632	-24.226	11.889	-5.493	-5.802	-0.065
211	A	476	LEU	0	0.055	2.137	-3.178	-0.393	3.942	-1.671	-5.056	0.010
212	A	477	LEU	0	0.038	3.422	0.743	0.534	0.106	0.536	-0.433	0.002
213	A	478	ASN	0	-0.034	5.929	0.484	0.484	0.000	0.000	0.000	0.000
214	A	479	MET	0	0.009	2.917	0.038	0.986	0.124	-0.343	-0.729	0.003
215	A	480	LYS	1	0.983	5.884	1.090	1.090	0.000	0.000	0.000	0.000
216	A	481	CYS	0	-0.077	8.202	0.085	0.085	0.000	0.000	0.000	0.000
217	A	482	LYS	1	0.894	8.614	1.237	1.237	0.000	0.000	0.000	0.000
218	A	483	ASN	0	-0.066	10.714	0.098	0.098	0.000	0.000	0.000	0.000
219	A	484	VAL	0	0.002	7.522	0.049	0.049	0.000	0.000	0.000	0.000
220	A	485	VAL	0	-0.062	4.787	0.085	0.192	-0.001	-0.003	-0.104	0.000
221	A	486	PRO	0	-0.025	8.097	-0.068	-0.068	0.000	0.000	0.000	0.000
222	A	487	VAL	0	0.024	9.365	-0.064	-0.064	0.000	0.000	0.000	0.000
223	A	488	TYR	0	-0.023	7.669	-0.082	-0.082	0.000	0.000	0.000	0.000
224	A	489	ASP	-1	-0.855	10.798	-0.734	-0.734	0.000	0.000	0.000	0.000
225	A	490	LEU	0	0.032	10.580	0.036	0.036	0.000	0.000	0.000	0.000
226	A	491	LEU	0	-0.005	4.976	-0.031	-0.031	0.000	0.000	0.000	0.000
227	A	492	LEU	0	-0.096	8.929	0.159	0.159	0.000	0.000	0.000	0.000
228	A	493	GLU	-1	-0.983	10.803	-0.567	-0.567	0.000	0.000	0.000	0.000
229	A	494	MET	0	-0.047	9.752	0.063	0.063	0.000	0.000	0.000	0.000
230	A	495	LEU	-1	-0.979	6.849	-0.641	-0.641	0.000	0.000	0.000	0.000
232	A	3	HOH	0	-0.014	2.410	-1.341	-0.575	1.556	-1.000	-1.322	0.006

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Interactive mode: IFIE and PIEDA for fragment #231(A:201:244 )