FMO DATABASE

FMODB ID: PLY9X

Calculation Name: 1X76-B-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: 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	-3100246.833838
FMO2-HF: Nuclear repulsion	3003844.139131
FMO2-HF: Total energy	-96402.694706
FMO2-MP2: Total energy	-96673.218476

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.
-95.186	-65.120	53.595	-24.653	-59.011	0.023

Interactive mode: IFIE and PIEDA for fragment #235(D:202:697)

Summations of interaction energy for fragment #235(D:202:697)

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.
-95.186	-65.12	53.595	-24.653	-59.011	-0.023

Interaction energy analysis for fragmet #235(D:202:697)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.062

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	D	264	SER	1	0.818	0.878	28.571	-0.030	-0.030	0.000	0.000	0.000	0.000
2	D	265	PRO	0	0.114	0.052	26.582	-0.016	-0.016	0.000	0.000	0.000	0.000
3	D	266	GLU	-1	-0.775	-0.853	23.904	0.064	0.064	0.000	0.000	0.000	0.000
4	D	267	GLN	0	0.037	0.016	23.254	0.003	0.003	0.000	0.000	0.000	0.000
5	D	268	LEU	0	0.042	0.045	21.146	-0.032	-0.032	0.000	0.000	0.000	0.000
6	D	269	VAL	0	0.004	-0.001	18.744	-0.024	-0.024	0.000	0.000	0.000	0.000
7	D	270	LEU	0	-0.021	-0.029	18.652	-0.016	-0.016	0.000	0.000	0.000	0.000
8	D	271	THR	0	-0.019	-0.009	19.532	-0.038	-0.038	0.000	0.000	0.000	0.000
9	D	272	LEU	0	0.016	-0.001	15.387	-0.050	-0.050	0.000	0.000	0.000	0.000
10	D	273	LEU	0	-0.038	-0.011	14.660	-0.042	-0.042	0.000	0.000	0.000	0.000
11	D	274	GLU	-1	-0.885	-0.929	15.359	-0.503	-0.503	0.000	0.000	0.000	0.000
12	D	275	ALA	0	-0.004	-0.010	14.716	-0.076	-0.076	0.000	0.000	0.000	0.000
13	D	276	GLU	-1	-0.773	-0.832	10.499	-0.592	-0.592	0.000	0.000	0.000	0.000
14	D	277	PRO	0	0.040	0.039	6.804	-0.029	-0.029	0.000	0.000	0.000	0.000
15	D	278	PRO	0	-0.031	-0.016	9.453	0.163	0.163	0.000	0.000	0.000	0.000
16	D	279	HIS	0	-0.076	-0.063	6.568	-0.095	-0.095	0.000	0.000	0.000	0.000
17	D	280	VAL	0	0.006	0.024	5.822	0.390	0.390	0.000	0.000	0.000	0.000
18	D	281	LEU	0	0.030	0.013	7.183	-0.058	-0.058	0.000	0.000	0.000	0.000
19	D	282	ILE	0	-0.052	-0.017	6.336	-0.348	-0.348	0.000	0.000	0.000	0.000
20	D	283	SER	0	-0.015	-0.013	9.273	0.188	0.188	0.000	0.000	0.000	0.000
21	D	284	ARG	1	0.805	0.872	11.249	-1.119	-1.119	0.000	0.000	0.000	0.000
22	D	285	PRO	0	-0.021	0.002	11.881	-0.056	-0.056	0.000	0.000	0.000	0.000
23	D	286	SER	0	-0.002	-0.005	14.865	0.110	0.110	0.000	0.000	0.000	0.000
24	D	287	ALA	0	-0.038	-0.026	17.164	-0.028	-0.028	0.000	0.000	0.000	0.000
25	D	288	PRO	0	0.009	0.004	16.913	0.079	0.079	0.000	0.000	0.000	0.000
26	D	289	PHE	0	0.002	0.014	10.508	-0.063	-0.063	0.000	0.000	0.000	0.000
27	D	290	THR	0	0.002	-0.023	11.643	-0.065	-0.065	0.000	0.000	0.000	0.000
28	D	291	GLU	-1	-0.743	-0.869	6.500	-1.870	-1.870	0.000	0.000	0.000	0.000
29	D	292	ALA	0	0.043	0.035	7.775	-0.203	-0.203	0.000	0.000	0.000	0.000
30	D	293	SER	0	-0.015	-0.016	9.888	-0.072	-0.072	0.000	0.000	0.000	0.000
31	D	294	MET	0	0.018	0.013	7.117	0.286	0.286	0.000	0.000	0.000	0.000
32	D	295	MET	0	0.036	0.029	2.418	-1.167	0.996	2.364	-1.077	-3.449	0.011
33	D	296	MET	0	-0.014	0.009	6.249	-0.595	-0.595	0.000	0.000	0.000	0.000
34	D	297	SER	0	-0.019	-0.016	7.689	-0.244	-0.244	0.000	0.000	0.000	0.000
35	D	298	LEU	0	0.013	-0.003	3.042	-5.089	-1.122	1.064	-0.980	-4.051	0.010
36	D	299	THR	0	-0.019	-0.030	2.824	-6.190	-4.033	0.302	-1.002	-1.456	-0.012
37	D	300	LYS	1	0.854	0.916	5.063	1.514	1.631	-0.001	-0.006	-0.111	0.000
38	D	301	LEU	0	-0.015	0.015	2.404	-0.878	0.678	1.474	-0.692	-2.339	0.003
39	D	302	ALA	0	0.015	-0.005	2.162	-1.903	-0.721	2.207	-1.199	-2.190	0.003
40	D	303	ASP	-1	-0.825	-0.914	3.375	-1.168	-1.174	0.042	0.148	-0.184	0.000
41	D	304	LYS	1	0.874	0.932	6.800	2.972	2.972	0.000	0.000	0.000	0.000
42	D	305	GLU	-1	-0.799	-0.884	1.698	-26.198	-31.085	12.332	-4.370	-3.076	-0.054
43	D	306	LEU	0	0.023	0.018	5.840	0.993	0.993	0.000	0.000	0.000	0.000
44	D	307	VAL	0	-0.001	0.000	8.217	0.519	0.519	0.000	0.000	0.000	0.000
45	D	308	HIS	0	-0.022	-0.018	8.575	0.412	0.412	0.000	0.000	0.000	0.000
46	D	309	MET	0	-0.029	0.011	8.261	0.314	0.314	0.000	0.000	0.000	0.000
47	D	310	ILE	0	0.010	0.012	10.183	0.297	0.297	0.000	0.000	0.000	0.000
48	D	311	SER	0	-0.010	-0.015	13.256	0.202	0.202	0.000	0.000	0.000	0.000
49	D	312	TRP	0	-0.042	-0.038	11.043	0.181	0.181	0.000	0.000	0.000	0.000
50	D	313	ALA	0	0.023	0.011	13.129	0.138	0.138	0.000	0.000	0.000	0.000
51	D	314	LYS	1	0.877	0.925	15.233	0.556	0.556	0.000	0.000	0.000	0.000
52	D	315	LYS	1	0.845	0.923	15.964	0.598	0.598	0.000	0.000	0.000	0.000
53	D	316	ILE	0	-0.037	0.000	15.987	0.061	0.061	0.000	0.000	0.000	0.000
54	D	317	PRO	0	-0.008	-0.018	19.774	0.000	0.000	0.000	0.000	0.000	0.000
55	D	318	GLY	0	0.049	0.026	23.652	0.023	0.023	0.000	0.000	0.000	0.000
56	D	319	PHE	0	0.038	0.010	17.436	0.007	0.007	0.000	0.000	0.000	0.000
57	D	320	VAL	0	-0.038	-0.030	21.551	-0.010	-0.010	0.000	0.000	0.000	0.000
58	D	321	GLU	-1	-0.863	-0.920	23.524	-0.133	-0.133	0.000	0.000	0.000	0.000
59	D	322	LEU	0	-0.051	0.003	21.837	0.020	0.020	0.000	0.000	0.000	0.000
60	D	323	SER	0	0.010	-0.019	25.229	-0.035	-0.035	0.000	0.000	0.000	0.000
61	D	324	LEU	0	0.043	0.017	22.513	-0.010	-0.010	0.000	0.000	0.000	0.000
62	D	325	PHE	0	0.038	0.006	22.459	-0.032	-0.032	0.000	0.000	0.000	0.000
63	D	326	ASP	-1	-0.775	-0.833	22.505	-0.122	-0.122	0.000	0.000	0.000	0.000
64	D	327	GLN	0	-0.041	-0.033	19.819	-0.049	-0.049	0.000	0.000	0.000	0.000
65	D	328	VAL	0	0.005	0.017	17.578	-0.050	-0.050	0.000	0.000	0.000	0.000
66	D	329	ARG	1	0.919	0.965	17.328	0.094	0.094	0.000	0.000	0.000	0.000
67	D	330	LEU	0	-0.100	-0.051	16.804	0.034	0.034	0.000	0.000	0.000	0.000
68	D	331	LEU	0	-0.012	-0.019	12.587	-0.048	-0.048	0.000	0.000	0.000	0.000
69	D	332	GLU	-1	-0.750	-0.910	12.968	-0.320	-0.320	0.000	0.000	0.000	0.000
70	D	333	SER	0	-0.007	-0.011	13.052	0.056	0.056	0.000	0.000	0.000	0.000
71	D	334	CYS	0	-0.036	-0.008	11.169	0.112	0.112	0.000	0.000	0.000	0.000
72	D	335	TRP	0	0.069	0.023	4.788	-0.011	0.182	-0.001	-0.006	-0.186	0.000
73	D	336	MET	0	0.029	0.021	3.080	-2.139	0.339	0.730	-0.528	-2.679	0.005
74	D	337	GLU	-1	-0.810	-0.880	5.240	1.472	1.472	0.000	0.000	0.000	0.000
75	D	338	VAL	0	-0.018	-0.019	6.535	0.264	0.264	0.000	0.000	0.000	0.000
76	D	339	LEU	0	0.007	0.015	2.736	-3.998	-1.308	3.033	-1.316	-4.408	0.011
77	D	340	MET	0	-0.039	-0.008	2.402	-1.109	1.539	2.011	-1.314	-3.345	-0.009
78	D	341	MET	0	-0.009	-0.003	3.239	0.768	0.529	0.007	0.463	-0.231	0.000
79	D	342	GLY	0	-0.005	0.003	4.843	-0.317	-0.231	-0.001	-0.008	-0.077	0.000
80	D	343	LEU	0	0.003	0.012	2.443	-2.603	-0.900	2.211	-1.003	-2.910	0.005
81	D	344	MET	0	-0.020	0.004	4.085	-0.515	-0.256	0.002	-0.062	-0.200	0.000
82	D	345	TRP	0	-0.040	-0.023	7.025	-0.208	-0.208	0.000	0.000	0.000	0.000
83	D	346	ARG	1	0.754	0.839	2.432	1.927	3.036	0.853	-0.669	-1.293	0.005
84	D	347	SER	0	0.008	-0.001	7.373	0.107	0.107	0.000	0.000	0.000	0.000
85	D	348	ILE	0	-0.012	0.004	9.983	0.026	0.026	0.000	0.000	0.000	0.000
86	D	349	ASP	-1	-0.851	-0.909	12.727	1.020	1.020	0.000	0.000	0.000	0.000
87	D	350	HIS	0	0.009	-0.013	12.911	-0.019	-0.019	0.000	0.000	0.000	0.000
88	D	351	PRO	0	-0.028	-0.003	15.000	0.173	0.173	0.000	0.000	0.000	0.000
89	D	352	GLY	0	0.007	-0.008	13.139	-0.076	-0.076	0.000	0.000	0.000	0.000
90	D	353	LYS	1	0.798	0.893	11.350	-1.306	-1.306	0.000	0.000	0.000	0.000
91	D	354	LEU	0	0.006	0.016	4.781	-0.217	-0.057	-0.001	-0.006	-0.153	0.000
92	D	355	ILE	0	-0.001	-0.008	8.045	-0.173	-0.173	0.000	0.000	0.000	0.000
93	D	356	PHE	0	0.047	0.005	2.602	-6.687	-2.383	3.356	-1.666	-5.993	0.017
94	D	357	ALA	0	0.027	0.006	3.870	-1.826	-1.390	0.012	-0.128	-0.321	0.000
95	D	358	PRO	0	-0.021	-0.018	6.412	0.573	0.573	0.000	0.000	0.000	0.000
96	D	359	ASP	-1	-0.847	-0.913	9.728	0.297	0.297	0.000	0.000	0.000	0.000
97	D	360	LEU	0	-0.027	-0.008	5.095	-0.320	-0.320	0.000	0.000	0.000	0.000
98	D	361	VAL	0	0.016	0.019	8.245	0.824	0.824	0.000	0.000	0.000	0.000
99	D	362	LEU	0	0.011	0.008	6.690	-0.272	-0.272	0.000	0.000	0.000	0.000
100	D	363	ASP	-1	-0.812	-0.906	10.094	2.067	2.067	0.000	0.000	0.000	0.000
101	D	364	ARG	1	0.803	0.859	9.684	-1.853	-1.853	0.000	0.000	0.000	0.000
102	D	365	ASP	-1	-0.822	-0.891	9.073	2.093	2.093	0.000	0.000	0.000	0.000
103	D	366	GLU	-1	-0.749	-0.836	10.005	1.095	1.095	0.000	0.000	0.000	0.000
104	D	367	GLY	0	0.031	0.011	7.722	-0.277	-0.277	0.000	0.000	0.000	0.000
105	D	368	LYS	1	0.827	0.887	8.416	-1.776	-1.776	0.000	0.000	0.000	0.000
106	D	369	CYS	0	-0.125	-0.028	11.151	-0.274	-0.274	0.000	0.000	0.000	0.000
107	D	370	VAL	0	0.015	-0.018	5.400	-0.282	-0.282	0.000	0.000	0.000	0.000
108	D	371	GLU	-1	-0.816	-0.878	7.450	-1.379	-1.379	0.000	0.000	0.000	0.000
109	D	372	GLY	0	0.024	0.012	6.609	-1.055	-1.055	0.000	0.000	0.000	0.000
110	D	373	ILE	0	-0.015	-0.001	2.570	-1.678	0.135	1.733	-0.757	-2.790	0.008
111	D	374	LEU	0	0.000	0.003	4.741	3.424	3.534	-0.001	-0.004	-0.105	0.000
112	D	375	GLU	-1	-0.838	-0.913	7.368	1.627	1.627	0.000	0.000	0.000	0.000
113	D	376	ILE	0	0.026	0.005	2.700	-2.119	-0.468	1.498	-0.664	-2.485	0.007
114	D	377	PHE	0	0.003	-0.013	2.779	-2.675	-1.076	1.299	-0.631	-2.267	0.011
115	D	378	ASP	-1	-0.757	-0.848	5.094	1.414	1.462	-0.001	-0.005	-0.042	0.000
116	D	379	MET	0	-0.049	0.004	6.912	-0.663	-0.663	0.000	0.000	0.000	0.000
117	D	380	LEU	0	0.048	0.029	3.436	-1.726	-1.029	0.073	-0.182	-0.588	0.001
118	D	381	LEU	0	0.034	0.026	7.498	-1.085	-1.085	0.000	0.000	0.000	0.000
119	D	382	ALA	0	-0.017	0.009	9.923	-0.652	-0.652	0.000	0.000	0.000	0.000
120	D	383	THR	0	-0.024	-0.032	10.378	-0.518	-0.518	0.000	0.000	0.000	0.000
121	D	384	THR	0	-0.018	-0.023	9.476	-0.383	-0.383	0.000	0.000	0.000	0.000
122	D	385	SER	0	-0.046	-0.038	11.635	-0.398	-0.398	0.000	0.000	0.000	0.000
123	D	386	ARG	1	0.802	0.874	15.072	-1.152	-1.152	0.000	0.000	0.000	0.000
124	D	387	PHE	0	0.044	0.002	9.594	-0.213	-0.213	0.000	0.000	0.000	0.000
125	D	388	ARG	1	0.802	0.896	13.538	-1.674	-1.674	0.000	0.000	0.000	0.000
126	D	389	GLU	-1	-0.884	-0.908	16.776	0.759	0.759	0.000	0.000	0.000	0.000
127	D	390	LEU	0	-0.044	-0.028	17.598	-0.112	-0.112	0.000	0.000	0.000	0.000
128	D	391	LYS	1	0.911	0.964	19.107	-0.595	-0.595	0.000	0.000	0.000	0.000
129	D	392	LEU	0	0.010	0.027	13.017	-0.100	-0.100	0.000	0.000	0.000	0.000
130	D	393	GLN	0	-0.048	-0.034	17.063	-0.040	-0.040	0.000	0.000	0.000	0.000
131	D	394	HIS	0	0.092	0.051	12.706	0.103	0.103	0.000	0.000	0.000	0.000
132	D	395	LYS	1	0.843	0.897	15.873	-0.147	-0.147	0.000	0.000	0.000	0.000
133	D	396	GLU	-1	-0.731	-0.869	17.282	0.465	0.465	0.000	0.000	0.000	0.000
134	D	397	TYR	0	-0.021	-0.037	8.772	0.008	0.008	0.000	0.000	0.000	0.000
135	D	398	LEU	0	-0.013	0.012	12.667	0.010	0.010	0.000	0.000	0.000	0.000
136	D	399	CYS	0	-0.013	-0.005	14.438	-0.056	-0.056	0.000	0.000	0.000	0.000
137	D	400	VAL	0	0.032	0.006	12.783	-0.021	-0.021	0.000	0.000	0.000	0.000
138	D	401	LYS	1	0.828	0.920	8.151	0.456	0.456	0.000	0.000	0.000	0.000
139	D	402	ALA	0	0.035	0.019	12.034	-0.074	-0.074	0.000	0.000	0.000	0.000
140	D	403	MET	0	-0.043	-0.019	15.247	-0.015	-0.015	0.000	0.000	0.000	0.000
141	D	404	ILE	0	-0.012	-0.003	9.762	-0.015	-0.015	0.000	0.000	0.000	0.000
142	D	405	LEU	0	0.006	0.008	12.781	-0.037	-0.037	0.000	0.000	0.000	0.000
143	D	406	LEU	0	-0.013	0.001	14.505	-0.035	-0.035	0.000	0.000	0.000	0.000
144	D	407	ASN	0	0.003	-0.002	17.284	-0.004	-0.004	0.000	0.000	0.000	0.000
145	D	408	SER	0	-0.039	-0.018	14.854	-0.015	-0.015	0.000	0.000	0.000	0.000
146	D	409	SER	0	0.026	0.015	16.936	-0.073	-0.073	0.000	0.000	0.000	0.000
147	D	410	MET	0	-0.112	-0.057	17.626	0.036	0.036	0.000	0.000	0.000	0.000
148	D	411	TYR	0	0.021	-0.034	14.790	-0.023	-0.023	0.000	0.000	0.000	0.000
149	D	412	PRO	0	-0.063	-0.008	14.112	-0.036	-0.036	0.000	0.000	0.000	0.000
150	D	413	LEU	0	-0.033	-0.013	16.103	-0.014	-0.014	0.000	0.000	0.000	0.000
151	D	414	VAL	0	0.016	0.018	17.553	0.013	0.013	0.000	0.000	0.000	0.000
152	D	415	THR	0	-0.038	-0.010	20.252	0.012	0.012	0.000	0.000	0.000	0.000
153	D	416	ALA	0	0.009	-0.010	23.243	0.031	0.031	0.000	0.000	0.000	0.000
154	D	417	THR	0	-0.053	-0.035	25.918	-0.022	-0.022	0.000	0.000	0.000	0.000
155	D	418	GLN	0	-0.018	-0.008	27.594	0.010	0.010	0.000	0.000	0.000	0.000
156	D	419	ASP	-1	-0.769	-0.866	29.369	-0.069	-0.069	0.000	0.000	0.000	0.000
157	D	420	ALA	0	0.014	0.014	31.425	0.014	0.014	0.000	0.000	0.000	0.000
158	D	421	ASP	-1	-0.847	-0.913	30.509	-0.072	-0.072	0.000	0.000	0.000	0.000
159	D	422	SER	0	0.013	-0.039	27.043	0.010	0.010	0.000	0.000	0.000	0.000
160	D	423	SER	0	0.000	0.025	27.125	0.015	0.015	0.000	0.000	0.000	0.000
161	D	424	ARG	1	0.794	0.873	27.910	0.067	0.067	0.000	0.000	0.000	0.000
162	D	425	LYS	1	0.826	0.900	26.340	0.121	0.121	0.000	0.000	0.000	0.000
163	D	426	LEU	0	0.023	0.012	21.004	0.001	0.001	0.000	0.000	0.000	0.000
164	D	427	ALA	0	0.018	0.013	24.055	0.022	0.022	0.000	0.000	0.000	0.000
165	D	428	HIS	0	-0.028	-0.011	26.139	0.026	0.026	0.000	0.000	0.000	0.000
166	D	429	LEU	0	-0.009	-0.010	21.555	0.011	0.011	0.000	0.000	0.000	0.000
167	D	430	LEU	0	0.006	0.007	19.706	0.014	0.014	0.000	0.000	0.000	0.000
168	D	431	ASN	0	-0.008	0.017	22.448	0.047	0.047	0.000	0.000	0.000	0.000
169	D	432	ALA	0	0.062	0.036	24.868	0.019	0.019	0.000	0.000	0.000	0.000
170	D	433	VAL	0	-0.027	-0.019	18.296	0.003	0.003	0.000	0.000	0.000	0.000
171	D	434	THR	0	-0.001	-0.014	21.424	0.051	0.051	0.000	0.000	0.000	0.000
172	D	435	ASP	-1	-0.906	-0.960	22.835	0.130	0.130	0.000	0.000	0.000	0.000
173	D	436	ALA	0	-0.076	-0.046	22.376	0.006	0.006	0.000	0.000	0.000	0.000
174	D	437	LEU	0	0.009	0.006	18.591	0.011	0.011	0.000	0.000	0.000	0.000
175	D	438	VAL	0	0.035	0.015	21.892	0.024	0.024	0.000	0.000	0.000	0.000
176	D	439	TRP	0	0.012	0.004	25.319	0.002	0.002	0.000	0.000	0.000	0.000
177	D	440	VAL	0	-0.047	-0.027	21.194	-0.010	-0.010	0.000	0.000	0.000	0.000
178	D	441	ILE	0	0.021	0.015	20.711	0.009	0.009	0.000	0.000	0.000	0.000
179	D	442	ALA	0	-0.025	0.004	24.608	0.011	0.011	0.000	0.000	0.000	0.000
180	D	443	LYS	1	0.824	0.911	27.045	-0.171	-0.171	0.000	0.000	0.000	0.000
181	D	444	SER	0	-0.027	-0.019	24.034	0.007	0.007	0.000	0.000	0.000	0.000
182	D	445	GLY	0	-0.013	0.002	25.790	0.030	0.030	0.000	0.000	0.000	0.000
183	D	446	ILE	0	-0.028	-0.009	25.203	-0.013	-0.013	0.000	0.000	0.000	0.000
184	D	447	SER	0	0.048	0.017	29.125	-0.010	-0.010	0.000	0.000	0.000	0.000
185	D	448	SER	0	0.053	0.023	30.660	0.021	0.021	0.000	0.000	0.000	0.000
186	D	449	GLN	0	0.028	0.017	30.368	0.015	0.015	0.000	0.000	0.000	0.000
187	D	450	GLN	0	0.065	0.025	28.056	0.029	0.029	0.000	0.000	0.000	0.000
188	D	451	GLN	0	-0.061	-0.025	26.254	0.024	0.024	0.000	0.000	0.000	0.000
189	D	452	SER	0	0.013	-0.007	25.479	0.014	0.014	0.000	0.000	0.000	0.000
190	D	453	MET	0	-0.007	0.013	25.162	0.032	0.032	0.000	0.000	0.000	0.000
191	D	454	ARG	1	0.832	0.907	20.144	-0.452	-0.452	0.000	0.000	0.000	0.000
192	D	455	LEU	0	0.023	0.009	21.028	0.052	0.052	0.000	0.000	0.000	0.000
193	D	456	ALA	0	0.024	0.010	21.039	0.033	0.033	0.000	0.000	0.000	0.000
194	D	457	ASN	0	-0.035	-0.034	20.276	0.084	0.084	0.000	0.000	0.000	0.000
195	D	458	LEU	0	0.013	0.003	15.811	0.100	0.100	0.000	0.000	0.000	0.000
196	D	459	LEU	0	-0.004	-0.001	16.158	0.066	0.066	0.000	0.000	0.000	0.000
197	D	460	MET	0	-0.009	-0.001	17.742	0.022	0.022	0.000	0.000	0.000	0.000
198	D	461	LEU	0	0.006	0.016	13.998	0.053	0.053	0.000	0.000	0.000	0.000
199	D	462	LEU	0	0.005	0.008	12.752	0.220	0.220	0.000	0.000	0.000	0.000
200	D	463	SER	0	-0.027	-0.016	13.784	-0.009	-0.009	0.000	0.000	0.000	0.000
201	D	464	HIS	0	0.001	-0.001	11.752	-0.024	-0.024	0.000	0.000	0.000	0.000
202	D	465	VAL	0	0.007	0.006	8.046	0.423	0.423	0.000	0.000	0.000	0.000
203	D	466	ARG	1	0.832	0.895	9.295	-0.338	-0.338	0.000	0.000	0.000	0.000
204	D	467	HIS	0	-0.009	-0.010	10.941	-0.178	-0.178	0.000	0.000	0.000	0.000
205	D	468	ALA	0	0.085	0.014	6.150	-0.060	-0.060	0.000	0.000	0.000	0.000
206	D	469	SER	0	-0.013	0.006	6.479	0.205	0.205	0.000	0.000	0.000	0.000
207	D	470	ASN	0	0.000	0.016	8.511	-0.467	-0.467	0.000	0.000	0.000	0.000
208	D	471	LYS	1	0.805	0.890	6.683	-0.237	-0.237	0.000	0.000	0.000	0.000
209	D	472	GLY	0	0.034	0.017	3.696	-1.954	-1.373	0.043	-0.215	-0.410	0.001
210	D	473	MET	0	-0.044	-0.026	4.180	-1.112	-0.548	0.011	-0.102	-0.473	0.000
211	D	474	GLU	-1	-0.828	-0.905	6.425	-2.759	-2.759	0.000	0.000	0.000	0.000
212	D	475	HIS	0	0.030	0.025	1.847	-24.733	-27.797	15.021	-5.508	-6.448	-0.052
213	D	476	LEU	0	0.009	-0.002	2.416	-2.394	0.540	1.820	-0.995	-3.759	0.003
214	D	477	LEU	0	0.055	0.031	3.654	-0.785	-0.549	0.068	0.002	-0.306	0.002
215	D	478	ASN	0	-0.041	-0.014	5.417	0.318	0.318	0.000	0.000	0.000	0.000
216	D	479	MET	0	-0.012	-0.016	3.241	0.218	0.882	0.036	-0.160	-0.540	0.001
217	D	480	LYS	1	0.829	0.914	6.185	1.420	1.420	0.000	0.000	0.000	0.000
218	D	481	CYS	0	-0.078	-0.045	9.119	0.219	0.219	0.000	0.000	0.000	0.000
219	D	482	LYS	1	0.759	0.873	7.420	2.230	2.230	0.000	0.000	0.000	0.000
220	D	483	ASN	0	-0.056	-0.023	10.343	0.094	0.094	0.000	0.000	0.000	0.000
221	D	484	VAL	0	0.003	0.012	8.149	0.099	0.099	0.000	0.000	0.000	0.000
222	D	485	VAL	0	0.017	0.007	6.071	0.092	0.092	0.000	0.000	0.000	0.000
223	D	486	PRO	0	0.004	0.005	9.490	-0.021	-0.021	0.000	0.000	0.000	0.000
224	D	487	VAL	0	-0.001	-0.006	6.180	-0.179	-0.179	0.000	0.000	0.000	0.000
225	D	488	TYR	0	0.015	-0.011	8.616	0.272	0.272	0.000	0.000	0.000	0.000
226	D	489	ASP	-1	-0.825	-0.901	10.440	-1.791	-1.791	0.000	0.000	0.000	0.000
227	D	490	LEU	0	0.071	0.047	11.314	0.078	0.078	0.000	0.000	0.000	0.000
228	D	491	LEU	0	-0.052	-0.043	4.644	-0.195	-0.038	-0.001	-0.011	-0.146	0.000
229	D	492	LEU	0	-0.048	-0.008	8.650	0.075	0.075	0.000	0.000	0.000	0.000
230	D	493	GLU	-1	-0.923	-0.963	10.638	-0.783	-0.783	0.000	0.000	0.000	0.000
231	D	494	MET	0	-0.089	-0.039	9.762	0.142	0.142	0.000	0.000	0.000	0.000
232	D	495	LEU	0	-0.078	-0.053	6.166	0.078	0.078	0.000	0.000	0.000	0.000
233	D	496	ASN	0	-0.053	-0.017	10.730	-0.012	-0.012	0.000	0.000	0.000	0.000
234	D	497	ALA	-1	-0.925	-0.939	14.083	-0.469	-0.469	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(D:202:697)