FMO DATABASE

FMODB ID: P3LLX

Calculation Name: 1U9E-A-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: 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	-3079766.775886
FMO2-HF: Nuclear repulsion	2983455.907238
FMO2-HF: Total energy	-96310.868649
FMO2-MP2: Total energy	-96581.13114

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.
-88.490	-68.000	65.580	-26.934	-59.137	0.034

Interactive mode: IFIE and PIEDA for fragment #235(C:201:397)

Summations of interaction energy for fragment #235(C:201:397)

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.
-88.49	-68	65.58	-26.934	-59.137	-0.034

Interaction energy analysis for fragmet #235(C:201:397)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.076

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	0.785	0.887	29.620	-0.038	-0.038	0.000	0.000	0.000	0.000
2	C	265	PRO	0	0.158	0.074	27.251	-0.006	-0.006	0.000	0.000	0.000	0.000
3	C	266	GLU	-1	-0.804	-0.888	23.930	0.071	0.071	0.000	0.000	0.000	0.000
4	C	267	GLN	0	0.016	0.005	24.067	0.000	0.000	0.000	0.000	0.000	0.000
5	C	268	LEU	0	0.022	0.021	21.639	-0.012	-0.012	0.000	0.000	0.000	0.000
6	C	269	VAL	0	0.009	0.005	19.202	-0.005	-0.005	0.000	0.000	0.000	0.000
7	C	270	LEU	0	-0.009	-0.009	19.558	-0.009	-0.009	0.000	0.000	0.000	0.000
8	C	271	THR	0	0.015	0.004	20.543	-0.016	-0.016	0.000	0.000	0.000	0.000
9	C	272	LEU	0	-0.012	-0.003	16.251	-0.019	-0.019	0.000	0.000	0.000	0.000
10	C	273	LEU	0	-0.012	-0.005	15.775	-0.020	-0.020	0.000	0.000	0.000	0.000
11	C	274	GLU	-1	-0.912	-0.951	16.213	-0.139	-0.139	0.000	0.000	0.000	0.000
12	C	275	ALA	0	0.015	0.012	15.797	-0.040	-0.040	0.000	0.000	0.000	0.000
13	C	276	GLU	-1	-0.756	-0.819	10.465	-0.250	-0.250	0.000	0.000	0.000	0.000
14	C	277	PRO	0	-0.018	0.004	8.044	0.022	0.022	0.000	0.000	0.000	0.000
15	C	278	PRO	0	-0.023	-0.011	10.501	0.094	0.094	0.000	0.000	0.000	0.000
16	C	279	HIS	0	-0.019	-0.013	7.050	-0.396	-0.396	0.000	0.000	0.000	0.000
17	C	280	VAL	0	-0.012	0.003	5.567	0.394	0.394	0.000	0.000	0.000	0.000
18	C	281	LEU	0	0.020	0.021	7.058	0.148	0.148	0.000	0.000	0.000	0.000
19	C	282	ILE	0	0.029	0.013	6.393	-0.151	-0.151	0.000	0.000	0.000	0.000
20	C	283	SER	0	-0.076	-0.037	8.989	0.037	0.037	0.000	0.000	0.000	0.000
21	C	284	ARG	1	0.830	0.912	11.414	-0.378	-0.378	0.000	0.000	0.000	0.000
22	C	285	PRO	0	0.009	-0.002	13.720	-0.001	-0.001	0.000	0.000	0.000	0.000
23	C	286	SER	0	-0.042	-0.020	13.712	0.067	0.067	0.000	0.000	0.000	0.000
24	C	287	ALA	0	-0.012	0.002	14.669	-0.022	-0.022	0.000	0.000	0.000	0.000
25	C	288	PRO	0	0.043	0.023	14.301	0.079	0.079	0.000	0.000	0.000	0.000
26	C	289	PHE	0	-0.037	-0.012	10.162	0.028	0.028	0.000	0.000	0.000	0.000
27	C	290	THR	0	0.020	0.012	11.756	-0.064	-0.064	0.000	0.000	0.000	0.000
28	C	291	GLU	-1	-0.772	-0.870	7.267	-0.429	-0.429	0.000	0.000	0.000	0.000
29	C	292	ALA	0	0.053	0.024	8.201	0.265	0.265	0.000	0.000	0.000	0.000
30	C	293	SER	0	-0.005	-0.007	9.700	0.072	0.072	0.000	0.000	0.000	0.000
31	C	294	MET	0	-0.001	0.012	6.396	0.111	0.111	0.000	0.000	0.000	0.000
32	C	295	MET	0	0.022	0.023	2.253	-2.034	-0.596	2.190	-0.894	-2.734	0.012
33	C	296	MET	0	0.019	0.043	5.557	-0.403	-0.403	0.000	0.000	0.000	0.000
34	C	297	SER	0	-0.039	-0.038	7.745	-0.365	-0.365	0.000	0.000	0.000	0.000
35	C	298	LEU	0	0.008	-0.010	2.241	-4.581	-1.428	2.684	-1.342	-4.495	0.015
36	C	299	THR	0	-0.012	-0.025	3.092	-5.610	-3.324	0.141	-1.108	-1.319	-0.011
37	C	300	LYS	1	0.888	0.955	5.291	-0.087	-0.002	-0.001	-0.004	-0.080	0.000
38	C	301	LEU	0	-0.065	-0.033	2.148	-1.246	-0.171	3.953	-1.295	-3.733	0.007
39	C	302	ALA	0	0.029	0.012	2.353	-2.057	-0.883	0.662	-0.565	-1.271	0.001
40	C	303	ASP	-1	-0.832	-0.907	3.896	-0.168	0.019	0.010	-0.046	-0.150	0.000
41	C	304	LYS	1	0.848	0.912	7.012	1.211	1.211	0.000	0.000	0.000	0.000
42	C	305	GLU	-1	-0.789	-0.883	1.603	-28.770	-36.938	18.832	-6.918	-3.747	-0.071
43	C	306	LEU	0	0.039	0.028	5.956	0.684	0.684	0.000	0.000	0.000	0.000
44	C	307	VAL	0	0.012	0.016	8.224	0.299	0.299	0.000	0.000	0.000	0.000
45	C	308	HIS	0	-0.017	-0.014	8.656	0.333	0.333	0.000	0.000	0.000	0.000
46	C	309	MET	0	-0.027	0.017	6.592	0.296	0.296	0.000	0.000	0.000	0.000
47	C	310	ILE	0	0.044	0.009	9.891	0.204	0.204	0.000	0.000	0.000	0.000
48	C	311	SER	0	-0.052	-0.035	13.073	0.113	0.113	0.000	0.000	0.000	0.000
49	C	312	TRP	0	-0.027	-0.013	11.338	0.073	0.073	0.000	0.000	0.000	0.000
50	C	313	ALA	0	0.055	0.023	13.249	0.078	0.078	0.000	0.000	0.000	0.000
51	C	314	LYS	1	0.790	0.891	15.214	0.146	0.146	0.000	0.000	0.000	0.000
52	C	315	LYS	1	0.811	0.908	15.043	0.316	0.316	0.000	0.000	0.000	0.000
53	C	316	ILE	0	-0.016	0.004	15.031	0.027	0.027	0.000	0.000	0.000	0.000
54	C	317	PRO	0	-0.002	-0.006	19.331	0.010	0.010	0.000	0.000	0.000	0.000
55	C	318	GLY	0	0.011	0.006	22.725	0.013	0.013	0.000	0.000	0.000	0.000
56	C	319	PHE	0	0.038	-0.001	17.317	0.012	0.012	0.000	0.000	0.000	0.000
57	C	320	VAL	0	-0.030	-0.013	20.730	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	321	GLU	-1	-0.772	-0.876	22.469	-0.019	-0.019	0.000	0.000	0.000	0.000
59	C	322	LEU	0	-0.036	0.009	21.268	0.011	0.011	0.000	0.000	0.000	0.000
60	C	323	SER	0	-0.001	-0.024	25.108	-0.010	-0.010	0.000	0.000	0.000	0.000
61	C	324	LEU	0	0.022	0.001	22.861	0.003	0.003	0.000	0.000	0.000	0.000
62	C	325	PHE	0	0.065	0.021	22.755	0.002	0.002	0.000	0.000	0.000	0.000
63	C	326	ASP	-1	-0.739	-0.814	21.926	0.057	0.057	0.000	0.000	0.000	0.000
64	C	327	GLN	0	-0.043	-0.032	19.588	-0.005	-0.005	0.000	0.000	0.000	0.000
65	C	328	VAL	0	-0.002	0.022	17.836	-0.025	-0.025	0.000	0.000	0.000	0.000
66	C	329	ARG	1	0.916	0.950	17.162	-0.064	-0.064	0.000	0.000	0.000	0.000
67	C	330	LEU	0	-0.051	-0.002	17.092	0.040	0.040	0.000	0.000	0.000	0.000
68	C	331	LEU	0	0.030	0.015	12.059	0.064	0.064	0.000	0.000	0.000	0.000
69	C	332	GLU	-1	-0.871	-0.952	12.896	0.216	0.216	0.000	0.000	0.000	0.000
70	C	333	SER	0	-0.074	-0.043	13.477	0.099	0.099	0.000	0.000	0.000	0.000
71	C	334	CYS	0	-0.066	-0.021	11.883	0.032	0.032	0.000	0.000	0.000	0.000
72	C	335	TRP	0	0.080	0.029	5.364	0.483	0.483	0.000	0.000	0.000	0.000
73	C	336	MET	0	0.015	0.019	3.119	-2.716	0.347	1.030	-0.726	-3.367	0.007
74	C	337	GLU	-1	-0.826	-0.908	5.119	1.175	1.307	-0.001	-0.002	-0.129	0.000
75	C	338	VAL	0	-0.018	-0.015	6.458	0.097	0.097	0.000	0.000	0.000	0.000
76	C	339	LEU	0	-0.007	0.012	2.558	-4.105	-1.939	5.518	-1.750	-5.935	0.014
77	C	340	MET	0	-0.021	-0.005	2.283	-0.841	1.491	2.686	-1.331	-3.687	-0.004
78	C	341	MET	0	-0.027	-0.006	3.122	0.421	-0.124	0.008	0.783	-0.246	0.000
79	C	342	GLY	0	0.004	0.004	4.807	-0.481	-0.397	-0.001	-0.008	-0.075	0.000
80	C	343	LEU	0	0.022	0.017	2.350	-3.285	-1.815	3.242	-1.195	-3.517	0.007
81	C	344	MET	0	-0.013	0.001	4.181	-1.222	-0.944	0.002	-0.072	-0.209	0.000
82	C	345	TRP	0	-0.011	-0.002	6.908	-0.284	-0.284	0.000	0.000	0.000	0.000
83	C	346	ARG	1	0.747	0.839	2.325	2.795	3.798	0.639	-0.574	-1.068	0.002
84	C	347	SER	0	-0.005	-0.016	7.295	-0.054	-0.054	0.000	0.000	0.000	0.000
85	C	348	ILE	0	0.019	0.023	9.908	-0.091	-0.091	0.000	0.000	0.000	0.000
86	C	349	ASP	-1	-0.855	-0.929	12.462	0.407	0.407	0.000	0.000	0.000	0.000
87	C	350	HIS	0	-0.034	-0.010	12.684	-0.074	-0.074	0.000	0.000	0.000	0.000
88	C	351	PRO	0	0.004	0.020	13.851	0.071	0.071	0.000	0.000	0.000	0.000
89	C	352	GLY	0	0.026	0.020	14.860	-0.012	-0.012	0.000	0.000	0.000	0.000
90	C	353	LYS	1	0.887	0.917	12.619	-0.464	-0.464	0.000	0.000	0.000	0.000
91	C	354	LEU	0	-0.005	0.006	7.094	0.026	0.026	0.000	0.000	0.000	0.000
92	C	355	ILE	0	-0.028	-0.019	8.143	0.064	0.064	0.000	0.000	0.000	0.000
93	C	356	PHE	0	0.049	0.022	2.637	-5.050	-1.079	2.957	-1.381	-5.546	0.015
94	C	357	ALA	0	0.060	0.024	4.366	-1.507	-1.324	0.000	-0.029	-0.154	0.000
95	C	358	PRO	0	0.013	0.000	6.979	0.255	0.255	0.000	0.000	0.000	0.000
96	C	359	ASP	-1	-0.753	-0.870	9.739	-0.366	-0.366	0.000	0.000	0.000	0.000
97	C	360	LEU	0	-0.032	-0.021	5.079	-0.115	-0.115	0.000	0.000	0.000	0.000
98	C	361	VAL	0	-0.018	0.005	8.431	0.499	0.499	0.000	0.000	0.000	0.000
99	C	362	LEU	0	0.017	0.017	7.329	-0.046	-0.046	0.000	0.000	0.000	0.000
100	C	363	ASP	-1	-0.852	-0.937	11.049	0.582	0.582	0.000	0.000	0.000	0.000
101	C	364	ARG	1	0.812	0.866	11.404	-0.222	-0.222	0.000	0.000	0.000	0.000
102	C	365	ASP	-1	-0.826	-0.891	12.001	0.143	0.143	0.000	0.000	0.000	0.000
103	C	366	GLU	-1	-0.752	-0.900	12.369	0.704	0.704	0.000	0.000	0.000	0.000
104	C	367	GLY	0	0.031	0.013	9.148	0.001	0.001	0.000	0.000	0.000	0.000
105	C	368	LYS	1	0.824	0.899	9.669	-0.465	-0.465	0.000	0.000	0.000	0.000
106	C	369	CYS	0	-0.101	-0.029	11.756	-0.092	-0.092	0.000	0.000	0.000	0.000
107	C	370	VAL	0	0.001	-0.029	5.555	0.147	0.147	0.000	0.000	0.000	0.000
108	C	371	GLU	-1	-0.812	-0.885	7.427	-1.036	-1.036	0.000	0.000	0.000	0.000
109	C	372	GLY	0	0.025	0.015	6.535	-0.853	-0.853	0.000	0.000	0.000	0.000
110	C	373	ILE	0	-0.011	0.017	3.105	-1.867	-0.229	0.639	-0.563	-1.713	0.007
111	C	374	LEU	0	0.013	0.004	5.883	0.696	0.696	0.000	0.000	0.000	0.000
112	C	375	GLU	-1	-0.841	-0.901	7.589	-0.974	-0.974	0.000	0.000	0.000	0.000
113	C	376	ILE	0	0.007	-0.004	2.482	-1.106	0.012	0.835	-0.287	-1.666	0.000
114	C	377	PHE	0	-0.002	-0.010	5.342	0.324	0.530	-0.001	-0.006	-0.199	0.000
115	C	378	ASP	-1	-0.781	-0.880	7.890	0.354	0.354	0.000	0.000	0.000	0.000
116	C	379	MET	0	-0.030	-0.006	7.111	0.105	0.105	0.000	0.000	0.000	0.000
117	C	380	LEU	0	0.031	0.027	4.082	-0.181	0.062	0.000	-0.017	-0.226	0.000
118	C	381	LEU	0	-0.003	0.020	8.368	-0.064	-0.064	0.000	0.000	0.000	0.000
119	C	382	ALA	0	-0.018	0.003	11.579	-0.073	-0.073	0.000	0.000	0.000	0.000
120	C	383	THR	0	-0.008	-0.026	10.004	-0.093	-0.093	0.000	0.000	0.000	0.000
121	C	384	THR	0	-0.036	-0.037	9.252	0.016	0.016	0.000	0.000	0.000	0.000
122	C	385	SER	0	-0.075	-0.051	11.343	-0.088	-0.088	0.000	0.000	0.000	0.000
123	C	386	ARG	1	0.824	0.905	14.428	-0.348	-0.348	0.000	0.000	0.000	0.000
124	C	387	PHE	0	0.056	0.007	9.938	-0.080	-0.080	0.000	0.000	0.000	0.000
125	C	388	ARG	1	0.873	0.936	13.648	-0.648	-0.648	0.000	0.000	0.000	0.000
126	C	389	GLU	-1	-0.818	-0.878	16.718	0.266	0.266	0.000	0.000	0.000	0.000
127	C	390	LEU	0	-0.007	0.006	17.422	-0.041	-0.041	0.000	0.000	0.000	0.000
128	C	391	LYS	1	0.817	0.908	18.391	-0.282	-0.282	0.000	0.000	0.000	0.000
129	C	392	LEU	0	-0.004	0.019	13.019	-0.035	-0.035	0.000	0.000	0.000	0.000
130	C	393	GLN	0	-0.032	-0.027	16.805	-0.013	-0.013	0.000	0.000	0.000	0.000
131	C	394	HIS	0	0.027	0.012	13.133	-0.019	-0.019	0.000	0.000	0.000	0.000
132	C	395	LYS	1	0.880	0.909	16.206	-0.089	-0.089	0.000	0.000	0.000	0.000
133	C	396	GLU	-1	-0.724	-0.823	17.364	0.219	0.219	0.000	0.000	0.000	0.000
134	C	397	TYR	0	-0.040	-0.046	8.895	0.028	0.028	0.000	0.000	0.000	0.000
135	C	398	LEU	0	-0.018	0.005	13.186	0.024	0.024	0.000	0.000	0.000	0.000
136	C	399	CYS	0	-0.031	-0.008	14.965	-0.021	-0.021	0.000	0.000	0.000	0.000
137	C	400	VAL	0	0.012	-0.001	11.955	-0.003	-0.003	0.000	0.000	0.000	0.000
138	C	401	LYS	1	0.853	0.912	8.129	0.189	0.189	0.000	0.000	0.000	0.000
139	C	402	ALA	0	0.022	0.013	12.054	-0.016	-0.016	0.000	0.000	0.000	0.000
140	C	403	MET	0	-0.040	-0.029	15.443	-0.005	-0.005	0.000	0.000	0.000	0.000
141	C	404	ILE	0	-0.015	-0.010	9.421	-0.013	-0.013	0.000	0.000	0.000	0.000
142	C	405	LEU	0	0.015	0.014	13.413	-0.002	-0.002	0.000	0.000	0.000	0.000
143	C	406	LEU	0	-0.019	-0.012	14.696	-0.015	-0.015	0.000	0.000	0.000	0.000
144	C	407	ASN	0	-0.031	-0.021	17.252	-0.028	-0.028	0.000	0.000	0.000	0.000
145	C	408	SER	0	-0.026	0.014	15.008	-0.010	-0.010	0.000	0.000	0.000	0.000
146	C	409	SER	0	0.028	-0.010	17.081	-0.052	-0.052	0.000	0.000	0.000	0.000
147	C	410	MET	0	0.036	0.024	17.979	0.003	0.003	0.000	0.000	0.000	0.000
148	C	411	TYR	0	0.055	0.031	21.203	-0.006	-0.006	0.000	0.000	0.000	0.000
149	C	412	PRO	0	0.037	0.012	23.427	-0.004	-0.004	0.000	0.000	0.000	0.000
150	C	413	LEU	0	0.033	0.018	19.901	-0.006	-0.006	0.000	0.000	0.000	0.000
151	C	414	VAL	0	-0.009	-0.007	24.065	-0.004	-0.004	0.000	0.000	0.000	0.000
152	C	415	THR	0	-0.027	-0.026	26.122	-0.007	-0.007	0.000	0.000	0.000	0.000
153	C	416	ALA	0	0.036	0.016	26.894	-0.004	-0.004	0.000	0.000	0.000	0.000
154	C	417	THR	0	-0.027	-0.032	25.542	-0.006	-0.006	0.000	0.000	0.000	0.000
155	C	418	GLN	0	-0.031	-0.016	27.782	-0.006	-0.006	0.000	0.000	0.000	0.000
156	C	419	ASP	-1	-0.955	-0.964	31.114	0.010	0.010	0.000	0.000	0.000	0.000
157	C	420	ALA	0	0.008	0.004	28.831	-0.004	-0.004	0.000	0.000	0.000	0.000
158	C	421	ASP	-1	-0.840	-0.875	30.685	0.013	0.013	0.000	0.000	0.000	0.000
159	C	422	SER	0	-0.041	-0.063	25.945	0.001	0.001	0.000	0.000	0.000	0.000
160	C	423	SER	0	-0.012	0.018	27.044	0.004	0.004	0.000	0.000	0.000	0.000
161	C	424	ARG	1	0.821	0.862	27.369	-0.018	-0.018	0.000	0.000	0.000	0.000
162	C	425	LYS	1	0.774	0.888	25.337	-0.002	-0.002	0.000	0.000	0.000	0.000
163	C	426	LEU	0	0.025	0.010	20.900	-0.002	-0.002	0.000	0.000	0.000	0.000
164	C	427	ALA	0	0.004	0.000	24.030	0.009	0.009	0.000	0.000	0.000	0.000
165	C	428	HIS	0	-0.002	0.004	25.942	0.008	0.008	0.000	0.000	0.000	0.000
166	C	429	LEU	0	0.007	0.011	20.704	0.003	0.003	0.000	0.000	0.000	0.000
167	C	430	LEU	0	0.015	0.016	19.643	0.006	0.006	0.000	0.000	0.000	0.000
168	C	431	ASN	0	-0.012	0.000	22.428	0.010	0.010	0.000	0.000	0.000	0.000
169	C	432	ALA	0	0.011	0.009	24.944	0.002	0.002	0.000	0.000	0.000	0.000
170	C	433	VAL	0	0.002	-0.008	18.504	-0.001	-0.001	0.000	0.000	0.000	0.000
171	C	434	THR	0	-0.028	-0.021	21.797	0.018	0.018	0.000	0.000	0.000	0.000
172	C	435	ASP	-1	-0.919	-0.964	23.127	0.069	0.069	0.000	0.000	0.000	0.000
173	C	436	ALA	0	-0.021	-0.021	22.704	0.000	0.000	0.000	0.000	0.000	0.000
174	C	437	LEU	0	0.015	0.001	18.859	0.003	0.003	0.000	0.000	0.000	0.000
175	C	438	VAL	0	0.016	0.012	22.244	0.004	0.004	0.000	0.000	0.000	0.000
176	C	439	TRP	0	0.029	0.004	25.669	-0.005	-0.005	0.000	0.000	0.000	0.000
177	C	440	VAL	0	-0.012	-0.013	21.174	-0.004	-0.004	0.000	0.000	0.000	0.000
178	C	441	ILE	0	-0.011	0.008	21.802	0.001	0.001	0.000	0.000	0.000	0.000
179	C	442	ALA	0	0.006	0.021	24.982	-0.003	-0.003	0.000	0.000	0.000	0.000
180	C	443	LYS	1	0.837	0.914	26.998	-0.083	-0.083	0.000	0.000	0.000	0.000
181	C	444	SER	0	-0.036	-0.024	26.045	-0.004	-0.004	0.000	0.000	0.000	0.000
182	C	445	GLY	0	-0.008	-0.001	28.036	-0.002	-0.002	0.000	0.000	0.000	0.000
183	C	446	ILE	0	-0.024	0.005	27.034	-0.005	-0.005	0.000	0.000	0.000	0.000
184	C	447	SER	0	0.049	0.016	31.202	-0.003	-0.003	0.000	0.000	0.000	0.000
185	C	448	SER	0	0.080	0.034	31.549	0.009	0.009	0.000	0.000	0.000	0.000
186	C	449	GLN	0	0.042	0.024	31.064	0.009	0.009	0.000	0.000	0.000	0.000
187	C	450	GLN	0	0.027	0.000	28.970	0.012	0.012	0.000	0.000	0.000	0.000
188	C	451	GLN	0	-0.041	-0.022	27.128	0.012	0.012	0.000	0.000	0.000	0.000
189	C	452	SER	0	0.019	0.005	26.170	0.010	0.010	0.000	0.000	0.000	0.000
190	C	453	MET	0	-0.003	0.008	25.741	0.012	0.012	0.000	0.000	0.000	0.000
191	C	454	ARG	1	0.760	0.838	20.133	-0.199	-0.199	0.000	0.000	0.000	0.000
192	C	455	LEU	0	0.043	0.016	21.583	0.022	0.022	0.000	0.000	0.000	0.000
193	C	456	ALA	0	0.022	0.008	21.597	0.015	0.015	0.000	0.000	0.000	0.000
194	C	457	ASN	0	-0.039	-0.031	20.021	0.026	0.026	0.000	0.000	0.000	0.000
195	C	458	LEU	0	0.047	0.015	16.236	0.029	0.029	0.000	0.000	0.000	0.000
196	C	459	LEU	0	0.001	0.014	16.956	0.032	0.032	0.000	0.000	0.000	0.000
197	C	460	MET	0	0.004	0.004	18.112	0.009	0.009	0.000	0.000	0.000	0.000
198	C	461	LEU	0	-0.051	-0.008	14.103	0.018	0.018	0.000	0.000	0.000	0.000
199	C	462	LEU	0	0.016	0.008	13.197	0.083	0.083	0.000	0.000	0.000	0.000
200	C	463	SER	0	-0.018	-0.012	13.398	0.044	0.044	0.000	0.000	0.000	0.000
201	C	464	HIS	0	-0.058	-0.036	12.430	-0.042	-0.042	0.000	0.000	0.000	0.000
202	C	465	VAL	0	-0.007	-0.002	7.639	0.040	0.040	0.000	0.000	0.000	0.000
203	C	466	ARG	1	0.816	0.882	9.156	-0.386	-0.386	0.000	0.000	0.000	0.000
204	C	467	HIS	0	-0.052	-0.023	10.292	-0.059	-0.059	0.000	0.000	0.000	0.000
205	C	468	ALA	0	0.047	0.000	6.807	-0.141	-0.141	0.000	0.000	0.000	0.000
206	C	469	SER	0	-0.003	0.005	5.547	-0.028	-0.028	0.000	0.000	0.000	0.000
207	C	470	ASN	0	0.033	0.009	6.400	0.136	0.136	0.000	0.000	0.000	0.000
208	C	471	LYS	1	0.794	0.874	6.331	1.155	1.155	0.000	0.000	0.000	0.000
209	C	472	GLY	0	0.024	0.008	2.648	-2.150	-1.592	0.570	-0.544	-0.585	0.001
210	C	473	MET	0	-0.007	-0.007	3.386	-0.415	0.434	0.205	0.014	-1.067	-0.002
211	C	474	GLU	-1	-0.868	-0.911	6.200	-1.424	-1.424	0.000	0.000	0.000	0.000
212	C	475	HIS	0	0.007	0.005	1.849	-20.831	-25.294	15.461	-5.234	-5.764	-0.050
213	C	476	LEU	0	0.018	0.008	2.332	-4.639	-0.763	3.071	-1.682	-5.265	0.011
214	C	477	LEU	0	0.019	0.014	3.583	0.028	0.130	0.068	0.186	-0.357	0.002
215	C	478	ASN	0	-0.060	-0.038	5.431	0.191	0.191	0.000	0.000	0.000	0.000
216	C	479	MET	0	0.011	-0.001	2.992	-0.268	0.728	0.181	-0.344	-0.833	0.003
217	C	480	LYS	1	0.775	0.883	5.715	-0.140	-0.140	0.000	0.000	0.000	0.000
218	C	481	CYS	0	-0.058	-0.034	8.497	-0.023	-0.023	0.000	0.000	0.000	0.000
219	C	482	LYS	1	0.778	0.875	7.326	0.856	0.856	0.000	0.000	0.000	0.000
220	C	483	ASN	0	-0.068	-0.032	10.422	0.010	0.010	0.000	0.000	0.000	0.000
221	C	484	VAL	0	-0.008	0.002	6.887	-0.005	-0.005	0.000	0.000	0.000	0.000
222	C	485	VAL	0	-0.045	-0.013	4.983	0.271	0.271	0.000	0.000	0.000	0.000
223	C	486	PRO	0	-0.029	-0.015	7.478	-0.183	-0.183	0.000	0.000	0.000	0.000
224	C	487	VAL	0	-0.002	-0.010	9.753	0.032	0.032	0.000	0.000	0.000	0.000
225	C	488	TYR	0	-0.022	-0.024	9.061	-0.137	-0.137	0.000	0.000	0.000	0.000
226	C	489	ASP	-1	-0.859	-0.933	11.340	-0.119	-0.119	0.000	0.000	0.000	0.000
227	C	490	LEU	0	0.023	0.023	11.317	0.055	0.055	0.000	0.000	0.000	0.000
228	C	491	LEU	0	-0.023	-0.026	5.544	0.088	0.088	0.000	0.000	0.000	0.000
229	C	492	LEU	0	-0.036	-0.019	9.470	0.254	0.254	0.000	0.000	0.000	0.000
230	C	493	GLU	-1	-0.942	-0.961	11.698	-0.048	-0.048	0.000	0.000	0.000	0.000
231	C	494	MET	0	-0.016	-0.020	10.377	0.052	0.052	0.000	0.000	0.000	0.000
232	C	495	LEU	0	-0.068	-0.020	6.366	0.219	0.219	0.000	0.000	0.000	0.000
233	C	496	ASN	0	-0.019	-0.039	10.331	-0.059	-0.059	0.000	0.000	0.000	0.000
234	C	497	ALA	-1	-0.840	-0.877	11.427	0.262	0.262	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(C:201:397)