FMO DATABASE

FMODB ID: XY42P

Calculation Name: 1X76-A-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile

ligand 3-letter code: 697

PDB ID: 1X76

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	-3084418.035344
FMO2-HF: Nuclear repulsion	2988015.316061
FMO2-HF: Total energy	-96402.719282
FMO2-MP2: Total energy	-96673.258308

3D Structure

Snapshot

Ligand structure

697

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.
-101.829	-79.485	70.034	-28.678	-63.703	0.035

Interactive mode: IFIE and PIEDA for fragment #235(C:201:697)

Summations of interaction energy for fragment #235(C:201:697)

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.
-101.829	-79.485	70.034	-28.678	-63.703	-0.035

Interaction energy analysis for fragmet #235(C:201:697)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.082

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	C	264	SER	1	0.793	0.861	29.194	-0.065	-0.065	0.000	0.000	0.000	0.000
2	C	265	PRO	0	0.136	0.070	27.022	-0.015	-0.015	0.000	0.000	0.000	0.000
3	C	266	GLU	-1	-0.794	-0.859	24.069	0.109	0.109	0.000	0.000	0.000	0.000
4	C	267	GLN	0	-0.004	-0.010	23.712	0.000	0.000	0.000	0.000	0.000	0.000
5	C	268	LEU	0	0.038	0.033	21.483	-0.026	-0.026	0.000	0.000	0.000	0.000
6	C	269	VAL	0	0.008	-0.001	18.847	-0.023	-0.023	0.000	0.000	0.000	0.000
7	C	270	LEU	0	-0.019	-0.012	19.257	-0.012	-0.012	0.000	0.000	0.000	0.000
8	C	271	THR	0	0.017	0.007	20.103	-0.032	-0.032	0.000	0.000	0.000	0.000
9	C	272	LEU	0	-0.024	-0.003	16.254	-0.040	-0.040	0.000	0.000	0.000	0.000
10	C	273	LEU	0	-0.009	-0.008	15.387	-0.041	-0.041	0.000	0.000	0.000	0.000
11	C	274	GLU	-1	-0.910	-0.950	15.780	-0.295	-0.295	0.000	0.000	0.000	0.000
12	C	275	ALA	0	0.013	0.009	15.385	-0.076	-0.076	0.000	0.000	0.000	0.000
13	C	276	GLU	-1	-0.821	-0.862	10.498	-0.531	-0.531	0.000	0.000	0.000	0.000
14	C	277	PRO	0	0.002	0.007	7.455	0.018	0.018	0.000	0.000	0.000	0.000
15	C	278	PRO	0	-0.002	0.004	10.160	0.187	0.187	0.000	0.000	0.000	0.000
16	C	279	HIS	0	0.012	-0.008	8.647	-0.502	-0.502	0.000	0.000	0.000	0.000
17	C	280	VAL	0	-0.041	-0.015	6.076	0.285	0.285	0.000	0.000	0.000	0.000
18	C	281	LEU	0	0.027	0.026	7.048	-0.095	-0.095	0.000	0.000	0.000	0.000
19	C	282	ILE	0	0.025	0.016	6.083	-0.282	-0.282	0.000	0.000	0.000	0.000
20	C	283	SER	0	-0.079	-0.039	8.651	-0.029	-0.029	0.000	0.000	0.000	0.000
21	C	284	ARG	1	0.827	0.916	11.138	-0.188	-0.188	0.000	0.000	0.000	0.000
22	C	285	PRO	0	0.011	-0.003	13.446	0.052	0.052	0.000	0.000	0.000	0.000
23	C	286	SER	0	-0.036	-0.022	13.632	0.070	0.070	0.000	0.000	0.000	0.000
24	C	287	ALA	0	-0.005	0.007	14.494	0.017	0.017	0.000	0.000	0.000	0.000
25	C	288	PRO	0	0.046	0.025	14.187	0.051	0.051	0.000	0.000	0.000	0.000
26	C	289	PHE	0	-0.029	-0.007	9.859	-0.186	-0.186	0.000	0.000	0.000	0.000
27	C	290	THR	0	0.009	0.001	11.928	0.028	0.028	0.000	0.000	0.000	0.000
28	C	291	GLU	-1	-0.805	-0.896	7.399	-1.594	-1.594	0.000	0.000	0.000	0.000
29	C	292	ALA	0	0.056	0.025	8.168	-0.146	-0.146	0.000	0.000	0.000	0.000
30	C	293	SER	0	-0.013	-0.011	10.270	-0.029	-0.029	0.000	0.000	0.000	0.000
31	C	294	MET	0	0.009	0.015	6.889	0.147	0.147	0.000	0.000	0.000	0.000
32	C	295	MET	0	0.019	0.025	2.435	-3.117	-2.132	2.803	-0.957	-2.831	0.011
33	C	296	MET	0	-0.008	0.012	5.874	-0.443	-0.443	0.000	0.000	0.000	0.000
34	C	297	SER	0	-0.001	-0.023	7.659	-0.190	-0.190	0.000	0.000	0.000	0.000
35	C	298	LEU	0	0.009	-0.012	2.870	-5.868	-1.289	2.247	-1.276	-5.549	0.011
36	C	299	THR	0	0.002	-0.023	2.651	-7.730	-5.070	0.616	-1.260	-2.016	-0.017
37	C	300	LYS	1	0.878	0.954	4.885	0.960	1.082	-0.001	-0.008	-0.114	0.000
38	C	301	LEU	0	-0.059	-0.028	2.238	-1.140	0.219	3.900	-1.338	-3.921	0.008
39	C	302	ALA	0	0.013	0.005	2.337	-2.472	-0.667	1.010	-0.895	-1.919	0.000
40	C	303	ASP	-1	-0.829	-0.909	3.661	-1.307	-1.138	0.029	-0.009	-0.189	0.000
41	C	304	LYS	1	0.847	0.909	6.661	2.412	2.412	0.000	0.000	0.000	0.000
42	C	305	GLU	-1	-0.787	-0.883	1.626	-28.030	-35.552	16.804	-5.887	-3.395	-0.064
43	C	306	LEU	0	0.041	0.025	5.864	0.950	0.950	0.000	0.000	0.000	0.000
44	C	307	VAL	0	-0.002	0.008	8.194	0.552	0.552	0.000	0.000	0.000	0.000
45	C	308	HIS	0	-0.030	-0.026	8.526	0.487	0.487	0.000	0.000	0.000	0.000
46	C	309	MET	0	-0.024	0.020	6.660	0.426	0.426	0.000	0.000	0.000	0.000
47	C	310	ILE	0	0.022	-0.002	9.859	0.338	0.338	0.000	0.000	0.000	0.000
48	C	311	SER	0	-0.062	-0.043	12.808	0.228	0.228	0.000	0.000	0.000	0.000
49	C	312	TRP	0	0.018	0.014	11.081	0.058	0.058	0.000	0.000	0.000	0.000
50	C	313	ALA	0	0.049	0.017	13.008	0.145	0.145	0.000	0.000	0.000	0.000
51	C	314	LYS	1	0.868	0.927	15.070	0.607	0.607	0.000	0.000	0.000	0.000
52	C	315	LYS	1	0.800	0.911	14.496	0.685	0.685	0.000	0.000	0.000	0.000
53	C	316	ILE	0	-0.025	-0.001	15.512	0.060	0.060	0.000	0.000	0.000	0.000
54	C	317	PRO	0	-0.004	-0.008	19.747	0.003	0.003	0.000	0.000	0.000	0.000
55	C	318	GLY	0	-0.012	-0.002	23.107	0.027	0.027	0.000	0.000	0.000	0.000
56	C	319	PHE	0	0.013	-0.014	17.096	0.009	0.009	0.000	0.000	0.000	0.000
57	C	320	VAL	0	0.005	0.000	21.245	-0.019	-0.019	0.000	0.000	0.000	0.000
58	C	321	GLU	-1	-0.839	-0.911	22.928	-0.175	-0.175	0.000	0.000	0.000	0.000
59	C	322	LEU	0	-0.025	0.019	20.994	0.032	0.032	0.000	0.000	0.000	0.000
60	C	323	SER	0	-0.010	-0.017	24.797	-0.032	-0.032	0.000	0.000	0.000	0.000
61	C	324	LEU	0	-0.011	-0.012	23.790	-0.019	-0.019	0.000	0.000	0.000	0.000
62	C	325	PHE	0	0.037	0.016	21.033	-0.026	-0.026	0.000	0.000	0.000	0.000
63	C	326	ASP	-1	-0.735	-0.850	21.157	-0.223	-0.223	0.000	0.000	0.000	0.000
64	C	327	GLN	0	-0.107	-0.060	19.334	-0.064	-0.064	0.000	0.000	0.000	0.000
65	C	328	VAL	0	-0.017	0.000	16.754	-0.075	-0.075	0.000	0.000	0.000	0.000
66	C	329	ARG	1	0.927	0.966	16.489	0.143	0.143	0.000	0.000	0.000	0.000
67	C	330	LEU	0	-0.070	-0.006	17.006	0.051	0.051	0.000	0.000	0.000	0.000
68	C	331	LEU	0	0.027	0.008	11.644	0.061	0.061	0.000	0.000	0.000	0.000
69	C	332	GLU	-1	-0.861	-0.955	12.921	-0.502	-0.502	0.000	0.000	0.000	0.000
70	C	333	SER	0	-0.025	-0.011	13.487	0.052	0.052	0.000	0.000	0.000	0.000
71	C	334	CYS	0	-0.063	-0.035	11.777	0.102	0.102	0.000	0.000	0.000	0.000
72	C	335	TRP	0	0.066	0.028	4.831	0.202	0.202	0.000	0.000	0.000	0.000
73	C	336	MET	0	0.013	0.022	3.257	-1.789	0.432	0.385	-0.452	-2.155	0.004
74	C	337	GLU	-1	-0.791	-0.871	5.328	1.574	1.574	0.000	0.000	0.000	0.000
75	C	338	VAL	0	-0.041	-0.022	6.562	0.276	0.276	0.000	0.000	0.000	0.000
76	C	339	LEU	0	-0.009	0.009	2.588	-3.916	-1.462	4.390	-1.613	-5.231	0.012
77	C	340	MET	0	-0.028	0.002	2.416	-0.487	2.117	1.847	-1.237	-3.214	-0.006
78	C	341	MET	0	-0.020	-0.003	3.258	0.587	0.366	0.006	0.442	-0.227	0.000
79	C	342	GLY	0	0.007	0.006	4.876	-0.261	-0.188	-0.001	-0.008	-0.064	0.000
80	C	343	LEU	0	0.005	0.008	2.312	-2.883	-1.421	3.305	-1.288	-3.480	0.008
81	C	344	MET	0	-0.023	-0.001	4.049	-0.703	-0.395	0.003	-0.079	-0.232	0.000
82	C	345	TRP	0	-0.036	-0.014	6.876	-0.233	-0.233	0.000	0.000	0.000	0.000
83	C	346	ARG	1	0.765	0.858	2.379	2.687	3.724	0.554	-0.557	-1.034	0.003
84	C	347	SER	0	0.017	0.001	7.069	0.090	0.090	0.000	0.000	0.000	0.000
85	C	348	ILE	0	0.028	0.023	9.695	0.032	0.032	0.000	0.000	0.000	0.000
86	C	349	ASP	-1	-0.881	-0.947	12.489	1.081	1.081	0.000	0.000	0.000	0.000
87	C	350	HIS	0	-0.051	-0.017	12.201	-0.023	-0.023	0.000	0.000	0.000	0.000
88	C	351	PRO	0	0.021	0.031	13.652	0.269	0.269	0.000	0.000	0.000	0.000
89	C	352	GLY	0	0.025	0.019	12.323	-0.143	-0.143	0.000	0.000	0.000	0.000
90	C	353	LYS	1	0.858	0.913	10.596	-1.227	-1.227	0.000	0.000	0.000	0.000
91	C	354	LEU	0	0.005	0.010	5.064	-0.028	0.112	-0.001	-0.003	-0.135	0.000
92	C	355	ILE	0	-0.013	-0.014	7.907	-0.224	-0.224	0.000	0.000	0.000	0.000
93	C	356	PHE	0	0.024	0.011	2.583	-6.781	-2.387	3.347	-1.637	-6.105	0.018
94	C	357	ALA	0	0.091	0.032	4.523	-1.771	-1.601	-0.001	-0.020	-0.150	0.000
95	C	358	PRO	0	0.015	0.002	7.005	0.409	0.409	0.000	0.000	0.000	0.000
96	C	359	ASP	-1	-0.744	-0.868	9.525	-0.756	-0.756	0.000	0.000	0.000	0.000
97	C	360	LEU	0	-0.040	-0.023	4.331	-0.542	-0.287	0.000	-0.028	-0.228	0.000
98	C	361	VAL	0	-0.029	-0.002	8.421	0.842	0.842	0.000	0.000	0.000	0.000
99	C	362	LEU	0	0.030	0.026	6.532	-0.243	-0.243	0.000	0.000	0.000	0.000
100	C	363	ASP	-1	-0.874	-0.953	9.876	2.413	2.413	0.000	0.000	0.000	0.000
101	C	364	ARG	1	0.810	0.875	8.517	-1.843	-1.843	0.000	0.000	0.000	0.000
102	C	365	ASP	-1	-0.814	-0.896	9.481	1.398	1.398	0.000	0.000	0.000	0.000
103	C	366	GLU	-1	-0.770	-0.904	10.116	1.195	1.195	0.000	0.000	0.000	0.000
104	C	367	GLY	0	0.029	0.008	7.778	-0.221	-0.221	0.000	0.000	0.000	0.000
105	C	368	LYS	1	0.831	0.901	8.414	-1.461	-1.461	0.000	0.000	0.000	0.000
106	C	369	CYS	0	-0.112	-0.036	11.320	-0.248	-0.248	0.000	0.000	0.000	0.000
107	C	370	VAL	0	0.010	-0.018	5.622	-0.237	-0.237	0.000	0.000	0.000	0.000
108	C	371	GLU	-1	-0.802	-0.867	7.692	-1.430	-1.430	0.000	0.000	0.000	0.000
109	C	372	GLY	0	0.027	0.013	6.694	-1.107	-1.107	0.000	0.000	0.000	0.000
110	C	373	ILE	0	-0.025	0.008	2.520	-1.638	-0.213	2.450	-0.786	-3.088	0.006
111	C	374	LEU	0	0.012	0.009	4.842	3.424	3.524	-0.001	-0.003	-0.096	0.000
112	C	375	GLU	-1	-0.843	-0.909	7.443	1.765	1.765	0.000	0.000	0.000	0.000
113	C	376	ILE	0	0.011	0.000	2.909	-1.859	-0.481	1.534	-0.601	-2.311	0.007
114	C	377	PHE	0	0.012	-0.004	2.925	-1.811	-0.037	0.721	-0.552	-1.943	0.009
115	C	378	ASP	-1	-0.785	-0.882	5.186	1.470	1.509	-0.001	-0.004	-0.035	0.000
116	C	379	MET	0	-0.027	-0.006	7.000	-0.611	-0.611	0.000	0.000	0.000	0.000
117	C	380	LEU	0	0.030	0.025	2.913	-2.086	-1.372	0.871	-0.330	-1.256	0.005
118	C	381	LEU	0	0.012	0.018	7.037	-1.270	-1.270	0.000	0.000	0.000	0.000
119	C	382	ALA	0	-0.011	0.001	9.870	-0.636	-0.636	0.000	0.000	0.000	0.000
120	C	383	THR	0	-0.026	-0.032	9.854	-0.612	-0.612	0.000	0.000	0.000	0.000
121	C	384	THR	0	-0.035	-0.039	9.113	-0.392	-0.392	0.000	0.000	0.000	0.000
122	C	385	SER	0	-0.078	-0.059	11.151	-0.386	-0.386	0.000	0.000	0.000	0.000
123	C	386	ARG	1	0.834	0.915	14.412	-1.351	-1.351	0.000	0.000	0.000	0.000
124	C	387	PHE	0	0.050	0.010	9.696	-0.266	-0.266	0.000	0.000	0.000	0.000
125	C	388	ARG	1	0.886	0.950	13.536	-1.944	-1.944	0.000	0.000	0.000	0.000
126	C	389	GLU	-1	-0.837	-0.887	16.561	1.084	1.084	0.000	0.000	0.000	0.000
127	C	390	LEU	0	-0.017	-0.005	17.230	-0.127	-0.127	0.000	0.000	0.000	0.000
128	C	391	LYS	1	0.816	0.914	18.864	-0.858	-0.858	0.000	0.000	0.000	0.000
129	C	392	LEU	0	0.000	0.022	13.272	-0.090	-0.090	0.000	0.000	0.000	0.000
130	C	393	GLN	0	-0.014	-0.021	17.103	-0.045	-0.045	0.000	0.000	0.000	0.000
131	C	394	HIS	0	0.060	0.024	13.700	0.019	0.019	0.000	0.000	0.000	0.000
132	C	395	LYS	1	0.890	0.924	16.229	-0.182	-0.182	0.000	0.000	0.000	0.000
133	C	396	GLU	-1	-0.718	-0.827	17.451	0.499	0.499	0.000	0.000	0.000	0.000
134	C	397	TYR	0	-0.018	-0.021	8.978	0.028	0.028	0.000	0.000	0.000	0.000
135	C	398	LEU	0	-0.029	0.004	13.149	0.002	0.002	0.000	0.000	0.000	0.000
136	C	399	CYS	0	-0.025	-0.008	14.864	-0.059	-0.059	0.000	0.000	0.000	0.000
137	C	400	VAL	0	0.036	0.007	12.267	-0.026	-0.026	0.000	0.000	0.000	0.000
138	C	401	LYS	1	0.836	0.904	8.331	0.456	0.456	0.000	0.000	0.000	0.000
139	C	402	ALA	0	0.017	0.006	12.228	-0.086	-0.086	0.000	0.000	0.000	0.000
140	C	403	MET	0	-0.034	-0.014	15.661	-0.011	-0.011	0.000	0.000	0.000	0.000
141	C	404	ILE	0	-0.005	-0.006	9.788	-0.027	-0.027	0.000	0.000	0.000	0.000
142	C	405	LEU	0	-0.015	-0.003	13.563	-0.041	-0.041	0.000	0.000	0.000	0.000
143	C	406	LEU	0	0.004	0.023	14.714	-0.064	-0.064	0.000	0.000	0.000	0.000
144	C	407	ASN	0	-0.049	-0.032	16.007	-0.005	-0.005	0.000	0.000	0.000	0.000
145	C	408	SER	0	0.028	0.004	15.140	0.076	0.076	0.000	0.000	0.000	0.000
146	C	409	SER	0	-0.010	-0.003	16.199	-0.041	-0.041	0.000	0.000	0.000	0.000
147	C	410	MET	0	-0.059	-0.030	17.136	0.039	0.039	0.000	0.000	0.000	0.000
148	C	411	TYR	0	0.020	0.009	20.157	0.009	0.009	0.000	0.000	0.000	0.000
149	C	412	PRO	0	0.008	0.011	22.728	-0.020	-0.020	0.000	0.000	0.000	0.000
150	C	413	LEU	0	-0.020	-0.002	20.535	-0.008	-0.008	0.000	0.000	0.000	0.000
151	C	414	VAL	0	0.008	-0.004	24.300	-0.033	-0.033	0.000	0.000	0.000	0.000
152	C	415	THR	0	0.025	0.004	27.176	0.020	0.020	0.000	0.000	0.000	0.000
153	C	416	ALA	0	0.046	0.003	30.542	0.000	0.000	0.000	0.000	0.000	0.000
154	C	417	THR	0	-0.049	-0.030	31.109	-0.003	-0.003	0.000	0.000	0.000	0.000
155	C	418	GLN	0	0.021	0.023	26.126	0.009	0.009	0.000	0.000	0.000	0.000
156	C	419	ASP	-1	-0.779	-0.864	27.832	-0.080	-0.080	0.000	0.000	0.000	0.000
157	C	420	ALA	0	0.027	0.007	29.979	0.010	0.010	0.000	0.000	0.000	0.000
158	C	421	ASP	-1	-0.839	-0.912	30.303	-0.122	-0.122	0.000	0.000	0.000	0.000
159	C	422	SER	0	0.018	-0.031	25.412	0.014	0.014	0.000	0.000	0.000	0.000
160	C	423	SER	0	-0.041	-0.007	26.684	0.017	0.017	0.000	0.000	0.000	0.000
161	C	424	ARG	1	0.786	0.872	27.897	0.089	0.089	0.000	0.000	0.000	0.000
162	C	425	LYS	1	0.788	0.908	26.410	0.150	0.150	0.000	0.000	0.000	0.000
163	C	426	LEU	0	0.044	0.022	21.164	0.009	0.009	0.000	0.000	0.000	0.000
164	C	427	ALA	0	0.014	0.008	23.625	0.024	0.024	0.000	0.000	0.000	0.000
165	C	428	HIS	0	0.000	-0.001	25.871	0.032	0.032	0.000	0.000	0.000	0.000
166	C	429	LEU	0	0.007	0.008	20.271	0.021	0.021	0.000	0.000	0.000	0.000
167	C	430	LEU	0	0.043	0.025	19.593	0.023	0.023	0.000	0.000	0.000	0.000
168	C	431	ASN	0	-0.021	-0.001	22.392	0.039	0.039	0.000	0.000	0.000	0.000
169	C	432	ALA	0	0.008	0.006	24.687	0.020	0.020	0.000	0.000	0.000	0.000
170	C	433	VAL	0	0.000	-0.009	18.449	0.012	0.012	0.000	0.000	0.000	0.000
171	C	434	THR	0	-0.036	-0.026	21.805	0.052	0.052	0.000	0.000	0.000	0.000
172	C	435	ASP	-1	-0.929	-0.965	23.285	0.139	0.139	0.000	0.000	0.000	0.000
173	C	436	ALA	0	-0.002	-0.013	22.721	0.013	0.013	0.000	0.000	0.000	0.000
174	C	437	LEU	0	0.000	-0.002	18.775	0.016	0.016	0.000	0.000	0.000	0.000
175	C	438	VAL	0	0.024	0.010	22.275	0.026	0.026	0.000	0.000	0.000	0.000
176	C	439	TRP	0	0.017	0.002	25.647	0.002	0.002	0.000	0.000	0.000	0.000
177	C	440	VAL	0	-0.022	-0.023	21.344	-0.002	-0.002	0.000	0.000	0.000	0.000
178	C	441	ILE	0	-0.010	0.009	21.773	0.014	0.014	0.000	0.000	0.000	0.000
179	C	442	ALA	0	0.007	0.022	25.021	0.004	0.004	0.000	0.000	0.000	0.000
180	C	443	LYS	1	0.823	0.911	27.006	-0.202	-0.202	0.000	0.000	0.000	0.000
181	C	444	SER	0	-0.025	-0.022	25.906	-0.003	-0.003	0.000	0.000	0.000	0.000
182	C	445	GLY	0	-0.007	-0.001	27.930	0.002	0.002	0.000	0.000	0.000	0.000
183	C	446	ILE	0	-0.024	0.005	26.943	-0.008	-0.008	0.000	0.000	0.000	0.000
184	C	447	SER	0	0.048	0.016	31.118	-0.015	-0.015	0.000	0.000	0.000	0.000
185	C	448	SER	0	0.080	0.034	31.509	0.025	0.025	0.000	0.000	0.000	0.000
186	C	449	GLN	0	0.040	0.023	31.059	0.022	0.022	0.000	0.000	0.000	0.000
187	C	450	GLN	0	0.028	0.000	28.913	0.040	0.040	0.000	0.000	0.000	0.000
188	C	451	GLN	0	-0.041	-0.021	27.135	0.025	0.025	0.000	0.000	0.000	0.000
189	C	452	SER	0	0.020	0.006	26.172	0.017	0.017	0.000	0.000	0.000	0.000
190	C	453	MET	0	-0.003	0.007	25.641	0.038	0.038	0.000	0.000	0.000	0.000
191	C	454	ARG	1	0.768	0.848	20.388	-0.493	-0.493	0.000	0.000	0.000	0.000
192	C	455	LEU	0	0.040	0.013	21.575	0.051	0.051	0.000	0.000	0.000	0.000
193	C	456	ALA	0	0.025	0.009	21.503	0.033	0.033	0.000	0.000	0.000	0.000
194	C	457	ASN	0	-0.043	-0.038	19.974	0.110	0.110	0.000	0.000	0.000	0.000
195	C	458	LEU	0	0.023	0.009	16.292	0.097	0.097	0.000	0.000	0.000	0.000
196	C	459	LEU	0	-0.011	-0.002	16.857	0.041	0.041	0.000	0.000	0.000	0.000
197	C	460	MET	0	-0.010	-0.009	18.107	0.032	0.032	0.000	0.000	0.000	0.000
198	C	461	LEU	0	-0.013	0.008	13.054	0.115	0.115	0.000	0.000	0.000	0.000
199	C	462	LEU	0	0.017	0.018	13.273	0.176	0.176	0.000	0.000	0.000	0.000
200	C	463	SER	0	0.011	0.001	13.718	0.053	0.053	0.000	0.000	0.000	0.000
201	C	464	HIS	0	-0.059	-0.033	12.476	0.065	0.065	0.000	0.000	0.000	0.000
202	C	465	VAL	0	0.005	0.002	7.716	0.345	0.345	0.000	0.000	0.000	0.000
203	C	466	ARG	1	0.839	0.907	9.100	-0.213	-0.213	0.000	0.000	0.000	0.000
204	C	467	HIS	0	-0.046	-0.012	10.610	-0.294	-0.294	0.000	0.000	0.000	0.000
205	C	468	ALA	0	0.039	0.002	6.473	-0.111	-0.111	0.000	0.000	0.000	0.000
206	C	469	SER	0	-0.020	-0.037	6.362	0.655	0.655	0.000	0.000	0.000	0.000
207	C	470	ASN	0	0.022	-0.003	7.772	-0.408	-0.408	0.000	0.000	0.000	0.000
208	C	471	LYS	1	0.782	0.881	6.653	-0.546	-0.546	0.000	0.000	0.000	0.000
209	C	472	GLY	0	0.017	0.007	3.537	-1.922	-1.188	0.104	-0.291	-0.547	0.002
210	C	473	MET	0	-0.038	-0.027	3.991	-2.256	-1.390	0.043	-0.174	-0.735	-0.001
211	C	474	GLU	-1	-0.856	-0.907	6.531	-1.149	-1.149	0.000	0.000	0.000	0.000
212	C	475	HIS	0	0.015	0.018	1.758	-26.229	-33.239	19.903	-6.899	-5.993	-0.059
213	C	476	LEU	0	0.025	0.013	2.240	-3.246	-0.141	3.012	-1.310	-4.807	0.005
214	C	477	LEU	0	0.023	0.014	3.403	-0.382	-0.554	0.152	0.436	-0.416	0.003
215	C	478	ASN	0	-0.022	-0.014	5.819	0.504	0.504	0.000	0.000	0.000	0.000
216	C	479	MET	0	0.000	-0.003	3.548	0.523	0.860	0.004	-0.054	-0.287	0.000
217	C	480	LYS	1	0.802	0.896	6.130	1.413	1.413	0.000	0.000	0.000	0.000
218	C	481	CYS	0	-0.032	-0.015	8.638	0.180	0.180	0.000	0.000	0.000	0.000
219	C	482	LYS	1	0.790	0.864	7.396	2.034	2.034	0.000	0.000	0.000	0.000
220	C	483	ASN	0	-0.078	-0.033	10.728	0.155	0.155	0.000	0.000	0.000	0.000
221	C	484	VAL	0	-0.006	-0.001	7.529	0.096	0.096	0.000	0.000	0.000	0.000
222	C	485	VAL	0	-0.064	-0.019	4.987	-0.007	-0.007	0.000	0.000	0.000	0.000
223	C	486	PRO	0	-0.025	0.001	8.042	0.168	0.168	0.000	0.000	0.000	0.000
224	C	487	VAL	0	0.004	-0.005	9.543	-0.183	-0.183	0.000	0.000	0.000	0.000
225	C	488	TYR	0	-0.053	-0.031	8.266	0.079	0.079	0.000	0.000	0.000	0.000
226	C	489	ASP	-1	-0.850	-0.932	10.830	-1.303	-1.303	0.000	0.000	0.000	0.000
227	C	490	LEU	0	0.009	0.017	11.212	0.097	0.097	0.000	0.000	0.000	0.000
228	C	491	LEU	0	-0.018	-0.030	5.075	-0.084	-0.084	0.000	0.000	0.000	0.000
229	C	492	LEU	0	-0.043	-0.020	9.025	0.120	0.120	0.000	0.000	0.000	0.000
230	C	493	GLU	-1	-0.967	-0.981	10.863	-0.736	-0.736	0.000	0.000	0.000	0.000
231	C	494	MET	0	-0.022	-0.019	9.889	0.187	0.187	0.000	0.000	0.000	0.000
232	C	495	LEU	0	-0.020	0.001	6.121	0.114	0.114	0.000	0.000	0.000	0.000
233	C	496	ASN	0	-0.046	-0.020	9.722	-0.002	-0.002	0.000	0.000	0.000	0.000
234	C	497	ALA	-1	-0.858	-0.907	12.288	-0.694	-0.694	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(C:201:697)