FMO DATABASE

FMODB ID: XM4ZP

Calculation Name: 1U9E-B-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 2-(4-hydroxy-phenyl)benzofuran-5-ol

ligand 3-letter code: 397

PDB ID: 1U9E

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	-3068648.539773
FMO2-HF: Nuclear repulsion	2972337.71906
FMO2-HF: Total energy	-96310.820714
FMO2-MP2: Total energy	-96580.997843

3D Structure

Snapshot

Ligand structure

397

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.
-80.747	-64.357	59.787	-26.096	-50.083	0.056

Interactive mode: IFIE and PIEDA for fragment #235(D:202:397)

Summations of interaction energy for fragment #235(D:202:397)

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.
-80.747	-64.357	59.787	-26.096	-50.083	-0.056

Interaction energy analysis for fragmet #235(D:202:397)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.057 / q_NPA : -0.086

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	0.801	0.862	28.989	0.019	0.019	0.000	0.000	0.000	0.000
2	D	265	PRO	0	0.134	0.066	26.754	-0.008	-0.008	0.000	0.000	0.000	0.000
3	D	266	GLU	-1	-0.779	-0.851	23.908	-0.021	-0.021	0.000	0.000	0.000	0.000
4	D	267	GLN	0	0.028	0.013	23.532	-0.004	-0.004	0.000	0.000	0.000	0.000
5	D	268	LEU	0	0.039	0.043	21.478	-0.014	-0.014	0.000	0.000	0.000	0.000
6	D	269	VAL	0	0.009	-0.003	18.711	-0.012	-0.012	0.000	0.000	0.000	0.000
7	D	270	LEU	0	-0.025	-0.025	19.036	-0.015	-0.015	0.000	0.000	0.000	0.000
8	D	271	THR	0	0.004	-0.003	20.043	-0.021	-0.021	0.000	0.000	0.000	0.000
9	D	272	LEU	0	-0.003	-0.009	15.748	-0.024	-0.024	0.000	0.000	0.000	0.000
10	D	273	LEU	0	-0.036	-0.010	15.229	-0.034	-0.034	0.000	0.000	0.000	0.000
11	D	274	GLU	-1	-0.937	-0.964	15.810	-0.227	-0.227	0.000	0.000	0.000	0.000
12	D	275	ALA	0	0.027	0.014	15.006	-0.039	-0.039	0.000	0.000	0.000	0.000
13	D	276	GLU	-1	-0.785	-0.840	10.463	-0.582	-0.582	0.000	0.000	0.000	0.000
14	D	277	PRO	0	-0.002	0.013	8.282	0.080	0.080	0.000	0.000	0.000	0.000
15	D	278	PRO	0	-0.035	-0.022	10.511	0.050	0.050	0.000	0.000	0.000	0.000
16	D	279	HIS	0	-0.018	-0.011	6.917	-0.470	-0.470	0.000	0.000	0.000	0.000
17	D	280	VAL	0	-0.001	0.003	5.597	0.462	0.462	0.000	0.000	0.000	0.000
18	D	281	LEU	0	0.000	0.001	7.151	0.002	0.002	0.000	0.000	0.000	0.000
19	D	282	ILE	0	-0.067	-0.038	6.392	-0.147	-0.147	0.000	0.000	0.000	0.000
20	D	283	SER	0	-0.031	-0.030	9.552	0.039	0.039	0.000	0.000	0.000	0.000
21	D	284	ARG	1	0.710	0.802	11.432	-0.536	-0.536	0.000	0.000	0.000	0.000
22	D	285	PRO	0	-0.001	0.015	12.949	-0.046	-0.046	0.000	0.000	0.000	0.000
23	D	286	SER	0	-0.001	-0.015	16.394	0.054	0.054	0.000	0.000	0.000	0.000
24	D	287	ALA	0	-0.016	-0.001	18.008	-0.023	-0.023	0.000	0.000	0.000	0.000
25	D	288	PRO	0	0.021	0.016	15.828	0.045	0.045	0.000	0.000	0.000	0.000
26	D	289	PHE	0	0.004	0.003	10.962	-0.027	-0.027	0.000	0.000	0.000	0.000
27	D	290	THR	0	0.007	-0.007	12.476	-0.064	-0.064	0.000	0.000	0.000	0.000
28	D	291	GLU	-1	-0.736	-0.868	7.721	-0.202	-0.202	0.000	0.000	0.000	0.000
29	D	292	ALA	0	0.046	0.026	8.340	0.238	0.238	0.000	0.000	0.000	0.000
30	D	293	SER	0	-0.008	-0.006	9.762	0.121	0.121	0.000	0.000	0.000	0.000
31	D	294	MET	0	0.033	0.037	6.831	0.197	0.197	0.000	0.000	0.000	0.000
32	D	295	MET	0	0.028	0.026	3.570	-1.674	0.324	0.564	-0.782	-1.780	0.009
33	D	296	MET	0	-0.004	0.029	5.707	-0.258	-0.258	0.000	0.000	0.000	0.000
34	D	297	SER	0	-0.015	-0.021	8.177	-0.365	-0.365	0.000	0.000	0.000	0.000
35	D	298	LEU	0	0.018	0.002	2.639	-4.412	-1.095	0.975	-1.013	-3.280	0.011
36	D	299	THR	0	-0.015	-0.015	3.614	-3.483	-2.365	0.016	-0.440	-0.695	-0.003
37	D	300	LYS	1	0.833	0.916	5.524	-0.348	-0.348	0.000	0.000	0.000	0.000
38	D	301	LEU	0	-0.031	-0.002	2.270	-1.038	0.086	2.147	-0.739	-2.533	0.005
39	D	302	ALA	0	0.057	0.012	2.207	-2.010	-0.911	1.297	-0.730	-1.666	0.000
40	D	303	ASP	-1	-0.827	-0.906	3.808	0.194	0.399	0.014	-0.045	-0.175	0.000
41	D	304	LYS	1	0.889	0.939	6.742	1.448	1.448	0.000	0.000	0.000	0.000
42	D	305	GLU	-1	-0.773	-0.874	1.595	-29.916	-38.412	19.468	-7.152	-3.820	-0.073
43	D	306	LEU	0	0.050	0.046	5.793	0.543	0.543	0.000	0.000	0.000	0.000
44	D	307	VAL	0	0.011	0.011	8.328	0.169	0.169	0.000	0.000	0.000	0.000
45	D	308	HIS	0	-0.009	-0.021	7.831	0.231	0.231	0.000	0.000	0.000	0.000
46	D	309	MET	0	0.003	0.026	7.927	0.189	0.189	0.000	0.000	0.000	0.000
47	D	310	ILE	0	-0.015	-0.012	9.638	0.185	0.185	0.000	0.000	0.000	0.000
48	D	311	SER	0	-0.055	-0.044	12.286	0.103	0.103	0.000	0.000	0.000	0.000
49	D	312	TRP	0	-0.020	0.002	10.632	0.054	0.054	0.000	0.000	0.000	0.000
50	D	313	ALA	0	0.044	0.007	12.679	0.082	0.082	0.000	0.000	0.000	0.000
51	D	314	LYS	1	0.871	0.922	14.743	0.163	0.163	0.000	0.000	0.000	0.000
52	D	315	LYS	1	0.823	0.926	14.538	0.447	0.447	0.000	0.000	0.000	0.000
53	D	316	ILE	0	-0.029	0.000	14.993	0.024	0.024	0.000	0.000	0.000	0.000
54	D	317	PRO	0	0.014	-0.001	19.429	0.017	0.017	0.000	0.000	0.000	0.000
55	D	318	GLY	0	0.035	0.019	22.420	0.007	0.007	0.000	0.000	0.000	0.000
56	D	319	PHE	0	0.026	-0.014	17.361	0.007	0.007	0.000	0.000	0.000	0.000
57	D	320	VAL	0	-0.016	-0.010	20.786	0.008	0.008	0.000	0.000	0.000	0.000
58	D	321	GLU	-1	-0.882	-0.927	22.590	-0.032	-0.032	0.000	0.000	0.000	0.000
59	D	322	LEU	0	-0.044	0.001	21.009	0.012	0.012	0.000	0.000	0.000	0.000
60	D	323	SER	0	-0.019	-0.041	24.605	-0.010	-0.010	0.000	0.000	0.000	0.000
61	D	324	LEU	0	0.008	-0.005	23.731	-0.001	-0.001	0.000	0.000	0.000	0.000
62	D	325	PHE	0	0.049	0.022	23.050	-0.004	-0.004	0.000	0.000	0.000	0.000
63	D	326	ASP	-1	-0.726	-0.784	21.638	0.071	0.071	0.000	0.000	0.000	0.000
64	D	327	GLN	0	-0.099	-0.046	19.163	-0.012	-0.012	0.000	0.000	0.000	0.000
65	D	328	VAL	0	0.002	0.011	17.400	-0.037	-0.037	0.000	0.000	0.000	0.000
66	D	329	ARG	1	0.865	0.908	17.182	-0.049	-0.049	0.000	0.000	0.000	0.000
67	D	330	LEU	0	-0.036	-0.010	17.433	0.040	0.040	0.000	0.000	0.000	0.000
68	D	331	LEU	0	-0.013	-0.008	13.310	0.023	0.023	0.000	0.000	0.000	0.000
69	D	332	GLU	-1	-0.848	-0.958	12.744	0.319	0.319	0.000	0.000	0.000	0.000
70	D	333	SER	0	-0.094	-0.045	13.191	0.121	0.121	0.000	0.000	0.000	0.000
71	D	334	CYS	0	-0.038	-0.011	11.468	0.010	0.010	0.000	0.000	0.000	0.000
72	D	335	TRP	0	0.029	-0.011	5.494	0.359	0.359	0.000	0.000	0.000	0.000
73	D	336	MET	0	0.019	0.028	4.021	-1.138	0.588	0.189	-0.375	-1.540	0.002
74	D	337	GLU	-1	-0.791	-0.882	5.075	0.459	0.572	-0.001	-0.002	-0.111	0.000
75	D	338	VAL	0	-0.018	-0.017	6.567	-0.066	-0.066	0.000	0.000	0.000	0.000
76	D	339	LEU	0	0.005	0.007	2.889	-2.711	-0.465	1.146	-0.795	-2.597	0.005
77	D	340	MET	0	-0.016	0.003	2.580	-2.363	0.035	1.759	-1.259	-2.898	-0.012
78	D	341	MET	0	-0.028	-0.008	3.382	0.269	0.236	0.002	0.241	-0.210	0.000
79	D	342	GLY	0	0.001	0.001	4.723	-0.303	-0.211	-0.001	-0.010	-0.081	0.000
80	D	343	LEU	0	0.001	0.008	2.425	-2.485	-0.771	2.028	-1.039	-2.702	0.005
81	D	344	MET	0	-0.013	0.005	4.026	-0.772	-0.504	0.004	-0.074	-0.198	0.000
82	D	345	TRP	0	-0.045	-0.027	7.028	-0.126	-0.126	0.000	0.000	0.000	0.000
83	D	346	ARG	1	0.771	0.843	2.287	2.505	3.297	1.991	-1.045	-1.738	0.009
84	D	347	SER	0	0.007	-0.004	7.267	0.031	0.031	0.000	0.000	0.000	0.000
85	D	348	ILE	0	-0.011	0.006	9.854	-0.059	-0.059	0.000	0.000	0.000	0.000
86	D	349	ASP	-1	-0.867	-0.936	12.739	0.302	0.302	0.000	0.000	0.000	0.000
87	D	350	HIS	0	0.056	0.025	12.691	0.030	0.030	0.000	0.000	0.000	0.000
88	D	351	PRO	0	-0.013	0.004	14.781	0.022	0.022	0.000	0.000	0.000	0.000
89	D	352	GLY	0	-0.010	-0.009	15.008	-0.020	-0.020	0.000	0.000	0.000	0.000
90	D	353	LYS	1	0.809	0.899	12.299	-0.480	-0.480	0.000	0.000	0.000	0.000
91	D	354	LEU	0	-0.028	-0.004	6.694	-0.054	-0.054	0.000	0.000	0.000	0.000
92	D	355	ILE	0	-0.009	-0.003	7.819	0.159	0.159	0.000	0.000	0.000	0.000
93	D	356	PHE	0	0.049	0.008	2.720	-6.004	-1.526	3.146	-1.570	-6.055	0.016
94	D	357	ALA	0	0.022	0.013	3.193	-1.797	-0.666	0.333	-0.521	-0.941	-0.001
95	D	358	PRO	0	-0.033	-0.028	5.648	0.547	0.547	0.000	0.000	0.000	0.000
96	D	359	ASP	-1	-0.797	-0.872	9.100	0.260	0.260	0.000	0.000	0.000	0.000
97	D	360	LEU	0	-0.026	-0.012	5.312	-0.157	-0.157	0.000	0.000	0.000	0.000
98	D	361	VAL	0	0.012	0.017	8.305	0.558	0.558	0.000	0.000	0.000	0.000
99	D	362	LEU	0	-0.019	0.002	7.092	-0.104	-0.104	0.000	0.000	0.000	0.000
100	D	363	ASP	-1	-0.790	-0.886	10.972	0.488	0.488	0.000	0.000	0.000	0.000
101	D	364	ARG	1	0.808	0.848	12.051	-0.145	-0.145	0.000	0.000	0.000	0.000
102	D	365	ASP	-1	-0.914	-0.965	12.911	0.300	0.300	0.000	0.000	0.000	0.000
103	D	366	GLU	-1	-0.659	-0.799	11.490	0.754	0.754	0.000	0.000	0.000	0.000
104	D	367	GLY	0	0.057	0.042	8.837	-0.006	-0.006	0.000	0.000	0.000	0.000
105	D	368	LYS	1	0.866	0.918	9.588	-0.138	-0.138	0.000	0.000	0.000	0.000
106	D	369	CYS	0	-0.105	-0.027	10.532	-0.016	-0.016	0.000	0.000	0.000	0.000
107	D	370	VAL	0	0.009	-0.005	5.238	0.058	0.058	0.000	0.000	0.000	0.000
108	D	371	GLU	-1	-0.857	-0.920	8.016	-0.690	-0.690	0.000	0.000	0.000	0.000
109	D	372	GLY	0	0.021	0.012	6.562	-0.655	-0.655	0.000	0.000	0.000	0.000
110	D	373	ILE	0	-0.009	0.000	3.054	-1.588	-0.062	0.727	-0.577	-1.676	0.007
111	D	374	LEU	0	0.026	0.007	5.821	0.595	0.595	0.000	0.000	0.000	0.000
112	D	375	GLU	-1	-0.871	-0.920	7.628	-0.688	-0.688	0.000	0.000	0.000	0.000
113	D	376	ILE	0	0.027	0.004	2.466	-1.075	0.012	0.694	-0.280	-1.501	-0.001
114	D	377	PHE	0	0.016	-0.010	5.325	0.459	0.459	0.000	0.000	0.000	0.000
115	D	378	ASP	-1	-0.740	-0.837	7.755	0.289	0.289	0.000	0.000	0.000	0.000
116	D	379	MET	0	-0.039	0.004	7.846	0.096	0.096	0.000	0.000	0.000	0.000
117	D	380	LEU	0	0.046	0.032	4.672	-0.115	0.036	-0.001	-0.006	-0.144	0.000
118	D	381	LEU	0	0.020	0.033	8.893	-0.005	-0.005	0.000	0.000	0.000	0.000
119	D	382	ALA	0	-0.013	0.010	11.642	-0.062	-0.062	0.000	0.000	0.000	0.000
120	D	383	THR	0	-0.027	-0.037	10.374	-0.057	-0.057	0.000	0.000	0.000	0.000
121	D	384	THR	0	-0.022	-0.026	9.350	-0.010	-0.010	0.000	0.000	0.000	0.000
122	D	385	SER	0	-0.049	-0.040	11.377	-0.078	-0.078	0.000	0.000	0.000	0.000
123	D	386	ARG	1	0.797	0.873	14.815	-0.217	-0.217	0.000	0.000	0.000	0.000
124	D	387	PHE	0	0.064	0.008	10.301	-0.053	-0.053	0.000	0.000	0.000	0.000
125	D	388	ARG	1	0.787	0.888	13.248	-0.456	-0.456	0.000	0.000	0.000	0.000
126	D	389	GLU	-1	-0.885	-0.906	16.387	0.131	0.131	0.000	0.000	0.000	0.000
127	D	390	LEU	0	-0.039	-0.024	17.432	-0.026	-0.026	0.000	0.000	0.000	0.000
128	D	391	LYS	1	0.910	0.963	18.706	-0.125	-0.125	0.000	0.000	0.000	0.000
129	D	392	LEU	0	0.014	0.030	12.849	-0.027	-0.027	0.000	0.000	0.000	0.000
130	D	393	GLN	0	-0.047	-0.035	16.911	-0.013	-0.013	0.000	0.000	0.000	0.000
131	D	394	HIS	0	0.103	0.054	12.652	0.054	0.054	0.000	0.000	0.000	0.000
132	D	395	LYS	1	0.845	0.905	15.764	0.005	0.005	0.000	0.000	0.000	0.000
133	D	396	GLU	-1	-0.739	-0.871	17.047	0.098	0.098	0.000	0.000	0.000	0.000
134	D	397	TYR	0	-0.011	-0.026	8.619	0.010	0.010	0.000	0.000	0.000	0.000
135	D	398	LEU	0	-0.026	0.003	12.774	0.009	0.009	0.000	0.000	0.000	0.000
136	D	399	CYS	0	-0.031	-0.011	14.532	-0.010	-0.010	0.000	0.000	0.000	0.000
137	D	400	VAL	0	0.036	0.008	12.296	0.002	0.002	0.000	0.000	0.000	0.000
138	D	401	LYS	1	0.846	0.920	8.230	0.450	0.450	0.000	0.000	0.000	0.000
139	D	402	ALA	0	0.025	0.012	11.741	0.001	0.001	0.000	0.000	0.000	0.000
140	D	403	MET	0	-0.047	-0.033	15.008	0.004	0.004	0.000	0.000	0.000	0.000
141	D	404	ILE	0	-0.017	-0.010	9.809	0.000	0.000	0.000	0.000	0.000	0.000
142	D	405	LEU	0	-0.003	0.000	13.417	0.014	0.014	0.000	0.000	0.000	0.000
143	D	406	LEU	0	-0.023	0.006	14.354	-0.008	-0.008	0.000	0.000	0.000	0.000
144	D	407	ASN	0	-0.035	-0.002	16.322	-0.023	-0.023	0.000	0.000	0.000	0.000
145	D	408	SER	0	0.023	-0.012	15.909	0.023	0.023	0.000	0.000	0.000	0.000
146	D	409	SER	0	-0.019	-0.005	17.566	0.004	0.004	0.000	0.000	0.000	0.000
147	D	410	MET	0	-0.003	0.011	17.826	-0.016	-0.016	0.000	0.000	0.000	0.000
148	D	411	TYR	0	-0.005	-0.020	20.503	-0.010	-0.010	0.000	0.000	0.000	0.000
149	D	412	PRO	0	0.072	0.065	19.401	-0.006	-0.006	0.000	0.000	0.000	0.000
150	D	413	LEU	0	0.005	0.004	21.090	-0.015	-0.015	0.000	0.000	0.000	0.000
151	D	414	VAL	0	-0.001	-0.014	24.802	-0.001	-0.001	0.000	0.000	0.000	0.000
152	D	415	THR	0	-0.044	-0.026	26.242	-0.009	-0.009	0.000	0.000	0.000	0.000
153	D	416	ALA	0	-0.028	-0.013	28.370	-0.002	-0.002	0.000	0.000	0.000	0.000
154	D	417	THR	0	-0.041	-0.036	31.389	-0.004	-0.004	0.000	0.000	0.000	0.000
155	D	418	GLN	0	0.066	0.009	27.104	0.008	0.008	0.000	0.000	0.000	0.000
156	D	419	ASP	-1	-0.820	-0.831	29.880	0.038	0.038	0.000	0.000	0.000	0.000
157	D	420	ALA	0	0.015	0.019	31.783	-0.002	-0.002	0.000	0.000	0.000	0.000
158	D	421	ASP	-1	-0.797	-0.887	29.477	-0.004	-0.004	0.000	0.000	0.000	0.000
159	D	422	SER	0	-0.024	-0.046	25.404	0.005	0.005	0.000	0.000	0.000	0.000
160	D	423	SER	0	0.012	-0.013	25.702	-0.002	-0.002	0.000	0.000	0.000	0.000
161	D	424	ARG	1	0.842	0.891	26.336	-0.020	-0.020	0.000	0.000	0.000	0.000
162	D	425	LYS	1	0.830	0.911	26.066	0.014	0.014	0.000	0.000	0.000	0.000
163	D	426	LEU	0	0.033	0.020	19.896	-0.006	-0.006	0.000	0.000	0.000	0.000
164	D	427	ALA	0	0.054	0.027	22.930	0.003	0.003	0.000	0.000	0.000	0.000
165	D	428	HIS	0	-0.012	0.006	25.000	0.005	0.005	0.000	0.000	0.000	0.000
166	D	429	LEU	0	-0.002	0.003	22.028	-0.003	-0.003	0.000	0.000	0.000	0.000
167	D	430	LEU	0	0.023	0.021	19.043	-0.003	-0.003	0.000	0.000	0.000	0.000
168	D	431	ASN	0	-0.044	-0.020	21.822	0.004	0.004	0.000	0.000	0.000	0.000
169	D	432	ALA	0	0.018	0.015	24.575	-0.001	-0.001	0.000	0.000	0.000	0.000
170	D	433	VAL	0	-0.009	-0.009	18.090	-0.006	-0.006	0.000	0.000	0.000	0.000
171	D	434	THR	0	-0.001	-0.016	21.378	0.010	0.010	0.000	0.000	0.000	0.000
172	D	435	ASP	-1	-0.935	-0.965	22.554	0.017	0.017	0.000	0.000	0.000	0.000
173	D	436	ALA	0	-0.015	-0.018	22.429	0.000	0.000	0.000	0.000	0.000	0.000
174	D	437	LEU	0	0.008	0.004	18.313	-0.002	-0.002	0.000	0.000	0.000	0.000
175	D	438	VAL	0	0.025	0.011	21.869	0.003	0.003	0.000	0.000	0.000	0.000
176	D	439	TRP	0	0.034	0.013	25.162	-0.002	-0.002	0.000	0.000	0.000	0.000
177	D	440	VAL	0	-0.044	-0.026	21.278	-0.005	-0.005	0.000	0.000	0.000	0.000
178	D	441	ILE	0	0.027	0.017	20.809	0.002	0.002	0.000	0.000	0.000	0.000
179	D	442	ALA	0	-0.022	0.003	24.532	0.002	0.002	0.000	0.000	0.000	0.000
180	D	443	LYS	1	0.818	0.908	26.961	-0.017	-0.017	0.000	0.000	0.000	0.000
181	D	444	SER	0	-0.021	-0.012	23.813	0.000	0.000	0.000	0.000	0.000	0.000
182	D	445	GLY	0	-0.010	0.006	25.586	0.008	0.008	0.000	0.000	0.000	0.000
183	D	446	ILE	0	-0.030	-0.010	24.956	-0.003	-0.003	0.000	0.000	0.000	0.000
184	D	447	SER	0	0.040	0.008	28.778	-0.002	-0.002	0.000	0.000	0.000	0.000
185	D	448	SER	0	0.046	0.018	31.129	0.004	0.004	0.000	0.000	0.000	0.000
186	D	449	GLN	0	0.031	0.022	30.480	0.004	0.004	0.000	0.000	0.000	0.000
187	D	450	GLN	0	0.057	0.019	27.954	0.009	0.009	0.000	0.000	0.000	0.000
188	D	451	GLN	0	-0.052	-0.013	26.269	0.006	0.006	0.000	0.000	0.000	0.000
189	D	452	SER	0	0.015	-0.009	25.687	0.004	0.004	0.000	0.000	0.000	0.000
190	D	453	MET	0	-0.004	0.015	25.037	0.007	0.007	0.000	0.000	0.000	0.000
191	D	454	ARG	1	0.834	0.908	19.941	-0.095	-0.095	0.000	0.000	0.000	0.000
192	D	455	LEU	0	0.018	0.005	21.273	0.012	0.012	0.000	0.000	0.000	0.000
193	D	456	ALA	0	0.025	0.010	21.706	0.009	0.009	0.000	0.000	0.000	0.000
194	D	457	ASN	0	-0.022	-0.029	20.235	0.013	0.013	0.000	0.000	0.000	0.000
195	D	458	LEU	0	0.023	0.010	15.974	0.021	0.021	0.000	0.000	0.000	0.000
196	D	459	LEU	0	-0.019	-0.006	16.965	0.016	0.016	0.000	0.000	0.000	0.000
197	D	460	MET	0	-0.025	-0.012	18.523	0.008	0.008	0.000	0.000	0.000	0.000
198	D	461	LEU	0	0.015	0.013	13.890	0.006	0.006	0.000	0.000	0.000	0.000
199	D	462	LEU	0	-0.007	0.006	13.860	0.045	0.045	0.000	0.000	0.000	0.000
200	D	463	SER	0	-0.028	-0.020	14.121	0.026	0.026	0.000	0.000	0.000	0.000
201	D	464	HIS	0	-0.005	0.000	12.544	-0.003	-0.003	0.000	0.000	0.000	0.000
202	D	465	VAL	0	-0.005	0.003	8.198	0.030	0.030	0.000	0.000	0.000	0.000
203	D	466	ARG	1	0.822	0.878	9.882	-0.233	-0.233	0.000	0.000	0.000	0.000
204	D	467	HIS	0	-0.022	-0.017	10.517	0.014	0.014	0.000	0.000	0.000	0.000
205	D	468	ALA	0	0.055	0.008	6.566	-0.054	-0.054	0.000	0.000	0.000	0.000
206	D	469	SER	0	-0.030	-0.008	6.141	0.152	0.152	0.000	0.000	0.000	0.000
207	D	470	ASN	0	-0.017	-0.003	7.294	0.263	0.263	0.000	0.000	0.000	0.000
208	D	471	LYS	1	0.801	0.897	6.194	0.821	0.821	0.000	0.000	0.000	0.000
209	D	472	GLY	0	0.036	0.005	2.741	-2.227	-1.551	0.767	-0.676	-0.767	0.002
210	D	473	MET	0	0.008	0.007	3.439	0.136	0.947	0.224	0.094	-1.129	-0.002
211	D	474	GLU	-1	-0.810	-0.906	6.233	-0.555	-0.555	0.000	0.000	0.000	0.000
212	D	475	HIS	0	-0.002	0.022	1.782	-19.493	-26.509	18.493	-6.068	-5.409	-0.050
213	D	476	LEU	0	0.029	0.013	2.275	-3.781	-0.327	3.638	-1.613	-5.479	0.012
214	D	477	LEU	0	0.042	0.024	3.391	-0.639	-0.856	0.156	0.499	-0.438	0.003
215	D	478	ASN	0	-0.049	-0.035	6.172	0.051	0.051	0.000	0.000	0.000	0.000
216	D	479	MET	0	-0.025	-0.013	3.333	-0.088	0.373	0.013	-0.112	-0.360	0.000
217	D	480	LYS	1	0.785	0.897	5.935	-0.536	-0.536	0.000	0.000	0.000	0.000
218	D	481	CYS	0	-0.040	-0.021	8.551	-0.149	-0.149	0.000	0.000	0.000	0.000
219	D	482	LYS	1	0.773	0.867	8.655	0.372	0.372	0.000	0.000	0.000	0.000
220	D	483	ASN	0	-0.075	-0.042	10.519	-0.005	-0.005	0.000	0.000	0.000	0.000
221	D	484	VAL	0	-0.031	-0.001	8.724	0.017	0.017	0.000	0.000	0.000	0.000
222	D	485	VAL	0	0.003	-0.014	6.413	0.035	0.035	0.000	0.000	0.000	0.000
223	D	486	PRO	0	-0.012	-0.010	9.744	0.040	0.040	0.000	0.000	0.000	0.000
224	D	487	VAL	0	-0.011	-0.003	5.938	-0.037	-0.037	0.000	0.000	0.000	0.000
225	D	488	TYR	0	-0.003	0.003	8.203	-0.136	-0.136	0.000	0.000	0.000	0.000
226	D	489	ASP	-1	-0.761	-0.900	9.816	0.533	0.533	0.000	0.000	0.000	0.000
227	D	490	LEU	0	0.070	0.069	11.217	0.022	0.022	0.000	0.000	0.000	0.000
228	D	491	LEU	0	-0.073	-0.065	4.711	-0.072	0.095	-0.001	-0.007	-0.160	0.000
229	D	492	LEU	0	-0.047	-0.007	8.344	0.420	0.420	0.000	0.000	0.000	0.000
230	D	493	GLU	-1	-0.908	-0.950	10.933	0.095	0.095	0.000	0.000	0.000	0.000
231	D	494	MET	0	-0.001	-0.006	10.546	-0.044	-0.044	0.000	0.000	0.000	0.000
232	D	495	LEU	0	-0.103	-0.044	6.947	0.155	0.155	0.000	0.000	0.000	0.000
233	D	496	ASN	0	-0.146	-0.075	11.269	-0.115	-0.115	0.000	0.000	0.000	0.000
234	D	497	ALA	-1	-0.890	-0.933	14.837	0.162	0.162	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(D:202:397)