FMO DATABASE

FMODB ID: XV91P

Calculation Name: 1X78-A-Xray11

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: 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	-3084637.182094
FMO2-HF: Nuclear repulsion	2988195.368311
FMO2-HF: Total energy	-96441.813783
FMO2-MP2: Total energy	-96712.467559

3D Structure

Snapshot

Ligand structure

244

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.
-104.635	-79.310	69.907	-29.768	-65.470	0.043

Interactive mode: IFIE and PIEDA for fragment #235(C:201:244)

Summations of interaction energy for fragment #235(C: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.
-104.635	-79.31	69.907	-29.768	-65.47	-0.043

Interaction energy analysis for fragmet #235(C:201:244)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.079

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	0.814	0.870	29.366	-0.043	-0.043	0.000	0.000	0.000	0.000
2	C	265	PRO	0	0.125	0.057	28.169	-0.002	-0.002	0.000	0.000	0.000	0.000
3	C	266	GLU	-1	-0.755	-0.838	25.082	0.085	0.085	0.000	0.000	0.000	0.000
4	C	267	GLN	0	-0.011	0.003	24.110	0.006	0.006	0.000	0.000	0.000	0.000
5	C	268	LEU	0	0.030	0.026	22.145	-0.012	-0.012	0.000	0.000	0.000	0.000
6	C	269	VAL	0	0.004	-0.006	18.808	-0.018	-0.018	0.000	0.000	0.000	0.000
7	C	270	LEU	0	-0.007	-0.008	19.485	0.000	0.000	0.000	0.000	0.000	0.000
8	C	271	THR	0	0.005	0.001	20.396	-0.020	-0.020	0.000	0.000	0.000	0.000
9	C	272	LEU	0	-0.017	0.001	16.508	-0.031	-0.031	0.000	0.000	0.000	0.000
10	C	273	LEU	0	-0.002	-0.002	15.752	-0.030	-0.030	0.000	0.000	0.000	0.000
11	C	274	GLU	-1	-0.901	-0.948	16.031	-0.196	-0.196	0.000	0.000	0.000	0.000
12	C	275	ALA	0	0.003	0.004	15.605	-0.055	-0.055	0.000	0.000	0.000	0.000
13	C	276	GLU	-1	-0.805	-0.855	10.734	-0.395	-0.395	0.000	0.000	0.000	0.000
14	C	277	PRO	0	-0.008	0.005	7.762	0.018	0.018	0.000	0.000	0.000	0.000
15	C	278	PRO	0	-0.001	0.002	10.520	0.170	0.170	0.000	0.000	0.000	0.000
16	C	279	HIS	0	0.009	-0.010	8.997	-0.312	-0.312	0.000	0.000	0.000	0.000
17	C	280	VAL	0	-0.033	-0.013	6.006	0.242	0.242	0.000	0.000	0.000	0.000
18	C	281	LEU	0	0.020	0.026	6.797	-0.192	-0.192	0.000	0.000	0.000	0.000
19	C	282	ILE	0	0.018	0.016	6.299	-0.348	-0.348	0.000	0.000	0.000	0.000
20	C	283	SER	0	-0.084	-0.048	8.764	-0.064	-0.064	0.000	0.000	0.000	0.000
21	C	284	ARG	1	0.811	0.907	11.516	-0.879	-0.879	0.000	0.000	0.000	0.000
22	C	285	PRO	0	0.025	0.009	13.706	0.034	0.034	0.000	0.000	0.000	0.000
23	C	286	SER	0	0.009	0.012	15.049	0.134	0.134	0.000	0.000	0.000	0.000
24	C	287	ALA	0	0.020	0.000	15.578	-0.093	-0.093	0.000	0.000	0.000	0.000
25	C	288	PRO	0	0.049	0.037	14.603	0.112	0.112	0.000	0.000	0.000	0.000
26	C	289	PHE	0	-0.016	-0.003	10.495	-0.143	-0.143	0.000	0.000	0.000	0.000
27	C	290	THR	0	0.030	0.005	12.659	-0.005	-0.005	0.000	0.000	0.000	0.000
28	C	291	GLU	-1	-0.778	-0.872	8.020	-0.540	-0.540	0.000	0.000	0.000	0.000
29	C	292	ALA	0	0.025	0.012	9.026	0.091	0.091	0.000	0.000	0.000	0.000
30	C	293	SER	0	-0.040	-0.028	10.309	-0.010	-0.010	0.000	0.000	0.000	0.000
31	C	294	MET	0	-0.032	0.018	6.639	-0.353	-0.353	0.000	0.000	0.000	0.000
32	C	295	MET	0	0.073	0.043	2.568	-2.656	-0.877	1.234	-0.816	-2.198	0.012
33	C	296	MET	0	0.002	0.046	5.593	-0.656	-0.656	0.000	0.000	0.000	0.000
34	C	297	SER	0	-0.043	-0.044	7.774	-0.463	-0.463	0.000	0.000	0.000	0.000
35	C	298	LEU	0	0.019	0.002	2.493	-4.721	-1.250	1.947	-1.114	-4.304	0.010
36	C	299	THR	0	-0.024	-0.034	2.976	-7.366	-4.599	0.276	-1.319	-1.725	-0.015
37	C	300	LYS	1	0.880	0.948	5.004	0.095	0.196	-0.001	-0.007	-0.094	0.000
38	C	301	LEU	0	-0.061	-0.024	2.212	-1.252	0.041	3.649	-1.264	-3.678	0.007
39	C	302	ALA	0	0.026	0.011	2.279	-2.073	-0.750	0.920	-0.716	-1.526	0.001
40	C	303	ASP	-1	-0.837	-0.910	3.824	-0.794	-0.605	0.016	-0.042	-0.164	0.000
41	C	304	LYS	1	0.845	0.908	6.907	1.633	1.633	0.000	0.000	0.000	0.000
42	C	305	GLU	-1	-0.779	-0.877	1.600	-29.639	-37.787	18.926	-7.027	-3.750	-0.075
43	C	306	LEU	0	0.035	0.028	6.001	0.778	0.778	0.000	0.000	0.000	0.000
44	C	307	VAL	0	0.009	0.012	8.249	0.419	0.419	0.000	0.000	0.000	0.000
45	C	308	HIS	0	-0.030	-0.028	8.556	0.392	0.392	0.000	0.000	0.000	0.000
46	C	309	MET	0	-0.030	0.017	6.686	0.361	0.361	0.000	0.000	0.000	0.000
47	C	310	ILE	0	0.021	0.001	10.030	0.273	0.273	0.000	0.000	0.000	0.000
48	C	311	SER	0	-0.071	-0.045	12.910	0.183	0.183	0.000	0.000	0.000	0.000
49	C	312	TRP	0	0.014	0.008	11.182	0.031	0.031	0.000	0.000	0.000	0.000
50	C	313	ALA	0	0.046	0.018	13.200	0.121	0.121	0.000	0.000	0.000	0.000
51	C	314	LYS	1	0.882	0.928	15.018	0.508	0.508	0.000	0.000	0.000	0.000
52	C	315	LYS	1	0.792	0.911	14.811	0.528	0.528	0.000	0.000	0.000	0.000
53	C	316	ILE	0	-0.016	0.003	15.405	0.052	0.052	0.000	0.000	0.000	0.000
54	C	317	PRO	0	-0.008	-0.006	19.661	0.000	0.000	0.000	0.000	0.000	0.000
55	C	318	GLY	0	0.005	-0.001	22.938	0.017	0.017	0.000	0.000	0.000	0.000
56	C	319	PHE	0	0.023	-0.012	17.251	0.000	0.000	0.000	0.000	0.000	0.000
57	C	320	VAL	0	0.008	0.003	21.375	-0.014	-0.014	0.000	0.000	0.000	0.000
58	C	321	GLU	-1	-0.811	-0.889	23.131	-0.176	-0.176	0.000	0.000	0.000	0.000
59	C	322	LEU	0	-0.047	0.002	21.497	0.022	0.022	0.000	0.000	0.000	0.000
60	C	323	SER	0	-0.007	-0.036	25.236	-0.018	-0.018	0.000	0.000	0.000	0.000
61	C	324	LEU	0	-0.011	-0.012	24.281	-0.016	-0.016	0.000	0.000	0.000	0.000
62	C	325	PHE	0	0.056	0.028	21.778	-0.016	-0.016	0.000	0.000	0.000	0.000
63	C	326	ASP	-1	-0.729	-0.808	21.835	-0.270	-0.270	0.000	0.000	0.000	0.000
64	C	327	GLN	0	-0.086	-0.052	19.743	-0.043	-0.043	0.000	0.000	0.000	0.000
65	C	328	VAL	0	-0.021	-0.002	17.562	-0.049	-0.049	0.000	0.000	0.000	0.000
66	C	329	ARG	1	0.862	0.930	17.278	0.214	0.214	0.000	0.000	0.000	0.000
67	C	330	LEU	0	-0.035	0.014	16.988	-0.001	-0.001	0.000	0.000	0.000	0.000
68	C	331	LEU	0	0.043	0.016	12.135	0.010	0.010	0.000	0.000	0.000	0.000
69	C	332	GLU	-1	-0.849	-0.947	12.978	-0.485	-0.485	0.000	0.000	0.000	0.000
70	C	333	SER	0	-0.030	-0.024	13.810	-0.007	-0.007	0.000	0.000	0.000	0.000
71	C	334	CYS	0	-0.085	-0.032	12.032	0.008	0.008	0.000	0.000	0.000	0.000
72	C	335	TRP	0	0.080	0.027	5.367	0.179	0.179	0.000	0.000	0.000	0.000
73	C	336	MET	0	0.025	0.024	3.857	-1.751	0.277	0.152	-0.450	-1.729	0.001
74	C	337	GLU	-1	-0.834	-0.913	5.489	0.585	0.585	0.000	0.000	0.000	0.000
75	C	338	VAL	0	-0.027	-0.016	6.739	0.375	0.375	0.000	0.000	0.000	0.000
76	C	339	LEU	0	-0.013	0.011	2.578	-4.014	-1.661	5.450	-1.777	-6.026	0.014
77	C	340	MET	0	-0.031	0.006	2.372	-1.119	1.625	2.955	-1.288	-4.411	-0.005
78	C	341	MET	0	-0.016	-0.004	3.498	0.297	0.339	0.003	0.151	-0.197	0.000
79	C	342	GLY	0	0.008	0.005	4.886	-0.208	-0.142	-0.001	-0.008	-0.058	0.000
80	C	343	LEU	0	0.009	0.012	2.320	-2.984	-1.256	2.432	-1.140	-3.020	0.007
81	C	344	MET	0	-0.010	0.007	4.137	-0.943	-0.649	0.002	-0.078	-0.218	0.000
82	C	345	TRP	0	-0.019	-0.008	7.009	-0.294	-0.294	0.000	0.000	0.000	0.000
83	C	346	ARG	1	0.765	0.857	2.276	2.209	3.247	0.947	-0.709	-1.276	0.004
84	C	347	SER	0	0.015	0.001	7.202	0.170	0.170	0.000	0.000	0.000	0.000
85	C	348	ILE	0	0.004	0.017	9.832	-0.050	-0.050	0.000	0.000	0.000	0.000
86	C	349	ASP	-1	-0.904	-0.950	12.499	1.178	1.178	0.000	0.000	0.000	0.000
87	C	350	HIS	0	0.047	0.029	12.296	0.034	0.034	0.000	0.000	0.000	0.000
88	C	351	PRO	0	-0.003	0.016	14.339	0.131	0.131	0.000	0.000	0.000	0.000
89	C	352	GLY	0	0.021	0.015	12.760	-0.043	-0.043	0.000	0.000	0.000	0.000
90	C	353	LYS	1	0.843	0.907	10.782	-1.396	-1.396	0.000	0.000	0.000	0.000
91	C	354	LEU	0	0.017	0.021	4.469	-0.366	-0.177	0.000	-0.014	-0.175	0.000
92	C	355	ILE	0	-0.022	-0.019	7.855	-0.055	-0.055	0.000	0.000	0.000	0.000
93	C	356	PHE	0	0.035	0.015	2.612	-7.823	-2.995	3.817	-1.871	-6.774	0.021
94	C	357	ALA	0	0.046	0.012	4.087	-2.157	-1.871	0.003	-0.069	-0.220	0.000
95	C	358	PRO	0	-0.009	-0.015	6.633	0.457	0.457	0.000	0.000	0.000	0.000
96	C	359	ASP	-1	-0.744	-0.867	9.742	-0.123	-0.123	0.000	0.000	0.000	0.000
97	C	360	LEU	0	-0.054	-0.024	5.030	-0.166	-0.166	0.000	0.000	0.000	0.000
98	C	361	VAL	0	-0.006	0.004	8.034	0.843	0.843	0.000	0.000	0.000	0.000
99	C	362	LEU	0	0.022	0.013	6.443	-0.185	-0.185	0.000	0.000	0.000	0.000
100	C	363	ASP	-1	-0.857	-0.950	9.062	2.659	2.659	0.000	0.000	0.000	0.000
101	C	364	ARG	1	0.818	0.884	8.844	-1.451	-1.451	0.000	0.000	0.000	0.000
102	C	365	ASP	-1	-0.861	-0.917	9.620	1.298	1.298	0.000	0.000	0.000	0.000
103	C	366	GLU	-1	-0.753	-0.899	9.901	1.923	1.923	0.000	0.000	0.000	0.000
104	C	367	GLY	0	0.047	0.030	6.962	0.223	0.223	0.000	0.000	0.000	0.000
105	C	368	LYS	1	0.765	0.864	7.907	-1.798	-1.798	0.000	0.000	0.000	0.000
106	C	369	CYS	0	-0.097	-0.033	10.137	-0.432	-0.432	0.000	0.000	0.000	0.000
107	C	370	VAL	0	0.028	-0.010	4.408	-0.223	-0.078	-0.001	-0.005	-0.140	0.000
108	C	371	GLU	-1	-0.786	-0.866	7.037	-1.755	-1.755	0.000	0.000	0.000	0.000
109	C	372	GLY	0	0.013	0.010	6.527	-1.164	-1.164	0.000	0.000	0.000	0.000
110	C	373	ILE	0	-0.017	0.011	2.799	-2.539	-0.554	2.536	-0.907	-3.614	0.010
111	C	374	LEU	0	-0.004	-0.008	4.976	2.213	2.321	-0.001	-0.002	-0.105	0.000
112	C	375	GLU	-1	-0.863	-0.915	7.417	-0.513	-0.513	0.000	0.000	0.000	0.000
113	C	376	ILE	0	0.032	0.004	2.513	-2.260	-0.707	1.605	-0.650	-2.508	-0.002
114	C	377	PHE	0	0.019	0.004	2.822	-0.515	0.974	1.000	-0.499	-1.990	0.007
115	C	378	ASP	-1	-0.788	-0.891	5.105	1.308	1.354	-0.001	-0.004	-0.041	0.000
116	C	379	MET	0	-0.036	-0.011	6.928	-0.338	-0.338	0.000	0.000	0.000	0.000
117	C	380	LEU	0	0.036	0.023	2.982	-1.633	-0.787	0.750	-0.344	-1.253	0.004
118	C	381	LEU	0	0.012	0.019	7.071	-0.823	-0.823	0.000	0.000	0.000	0.000
119	C	382	ALA	0	-0.015	0.001	9.648	-0.500	-0.500	0.000	0.000	0.000	0.000
120	C	383	THR	0	-0.022	-0.032	9.963	-0.457	-0.457	0.000	0.000	0.000	0.000
121	C	384	THR	0	-0.026	-0.031	9.289	-0.210	-0.210	0.000	0.000	0.000	0.000
122	C	385	SER	0	-0.076	-0.051	11.389	-0.284	-0.284	0.000	0.000	0.000	0.000
123	C	386	ARG	1	0.832	0.904	14.375	-0.885	-0.885	0.000	0.000	0.000	0.000
124	C	387	PHE	0	0.050	0.005	9.716	-0.221	-0.221	0.000	0.000	0.000	0.000
125	C	388	ARG	1	0.852	0.923	13.828	-1.645	-1.645	0.000	0.000	0.000	0.000
126	C	389	GLU	-1	-0.831	-0.881	16.793	0.736	0.736	0.000	0.000	0.000	0.000
127	C	390	LEU	0	-0.011	-0.002	17.442	-0.092	-0.092	0.000	0.000	0.000	0.000
128	C	391	LYS	1	0.816	0.911	19.068	-0.681	-0.681	0.000	0.000	0.000	0.000
129	C	392	LEU	0	0.005	0.021	13.386	-0.074	-0.074	0.000	0.000	0.000	0.000
130	C	393	GLN	0	-0.015	-0.021	17.084	-0.002	-0.002	0.000	0.000	0.000	0.000
131	C	394	HIS	0	0.019	0.010	13.256	-0.051	-0.051	0.000	0.000	0.000	0.000
132	C	395	LYS	1	0.864	0.902	16.255	-0.127	-0.127	0.000	0.000	0.000	0.000
133	C	396	GLU	-1	-0.728	-0.827	17.577	0.349	0.349	0.000	0.000	0.000	0.000
134	C	397	TYR	0	-0.020	-0.025	9.010	0.010	0.010	0.000	0.000	0.000	0.000
135	C	398	LEU	0	-0.012	0.007	13.372	-0.020	-0.020	0.000	0.000	0.000	0.000
136	C	399	CYS	0	-0.036	-0.013	15.076	-0.061	-0.061	0.000	0.000	0.000	0.000
137	C	400	VAL	0	0.016	0.005	12.147	-0.039	-0.039	0.000	0.000	0.000	0.000
138	C	401	LYS	1	0.850	0.905	8.452	0.324	0.324	0.000	0.000	0.000	0.000
139	C	402	ALA	0	0.013	0.012	12.405	-0.091	-0.091	0.000	0.000	0.000	0.000
140	C	403	MET	0	-0.032	-0.026	15.775	-0.017	-0.017	0.000	0.000	0.000	0.000
141	C	404	ILE	0	-0.011	-0.010	9.865	-0.027	-0.027	0.000	0.000	0.000	0.000
142	C	405	LEU	0	-0.035	-0.009	13.561	-0.054	-0.054	0.000	0.000	0.000	0.000
143	C	406	LEU	0	0.010	0.001	15.051	-0.035	-0.035	0.000	0.000	0.000	0.000
144	C	407	ASN	0	-0.041	-0.026	17.454	0.020	0.020	0.000	0.000	0.000	0.000
145	C	408	SER	0	-0.014	-0.004	14.785	0.004	0.004	0.000	0.000	0.000	0.000
146	C	409	SER	0	0.024	0.009	16.813	-0.035	-0.035	0.000	0.000	0.000	0.000
147	C	410	MET	0	0.064	0.028	19.509	0.001	0.001	0.000	0.000	0.000	0.000
148	C	411	TYR	0	0.068	0.047	20.247	0.006	0.006	0.000	0.000	0.000	0.000
149	C	412	PRO	0	-0.011	-0.011	21.493	0.019	0.019	0.000	0.000	0.000	0.000
150	C	413	LEU	0	-0.016	0.005	23.825	0.013	0.013	0.000	0.000	0.000	0.000
151	C	414	VAL	0	-0.014	-0.004	24.309	0.017	0.017	0.000	0.000	0.000	0.000
152	C	415	THR	0	-0.036	-0.013	25.474	0.003	0.003	0.000	0.000	0.000	0.000
153	C	416	ALA	0	-0.013	-0.012	28.037	0.005	0.005	0.000	0.000	0.000	0.000
154	C	417	THR	0	-0.035	-0.029	30.388	0.009	0.009	0.000	0.000	0.000	0.000
155	C	418	GLN	0	-0.018	0.015	28.488	-0.008	-0.008	0.000	0.000	0.000	0.000
156	C	419	ASP	-1	-0.815	-0.907	28.779	-0.171	-0.171	0.000	0.000	0.000	0.000
157	C	420	ALA	0	0.020	-0.007	30.111	0.002	0.002	0.000	0.000	0.000	0.000
158	C	421	ASP	-1	-0.855	-0.904	32.081	-0.107	-0.107	0.000	0.000	0.000	0.000
159	C	422	SER	0	-0.002	-0.023	26.298	0.006	0.006	0.000	0.000	0.000	0.000
160	C	423	SER	0	0.011	-0.007	26.211	-0.004	-0.004	0.000	0.000	0.000	0.000
161	C	424	ARG	1	0.817	0.896	26.886	0.119	0.119	0.000	0.000	0.000	0.000
162	C	425	LYS	1	0.782	0.881	25.514	0.179	0.179	0.000	0.000	0.000	0.000
163	C	426	LEU	0	0.011	0.010	21.052	0.008	0.008	0.000	0.000	0.000	0.000
164	C	427	ALA	0	0.012	0.008	23.983	0.013	0.013	0.000	0.000	0.000	0.000
165	C	428	HIS	0	-0.023	-0.014	25.780	0.022	0.022	0.000	0.000	0.000	0.000
166	C	429	LEU	0	-0.003	0.007	20.948	0.018	0.018	0.000	0.000	0.000	0.000
167	C	430	LEU	0	0.019	0.015	19.757	0.019	0.019	0.000	0.000	0.000	0.000
168	C	431	ASN	0	-0.014	0.010	22.586	0.034	0.034	0.000	0.000	0.000	0.000
169	C	432	ALA	0	0.006	-0.002	25.180	0.020	0.020	0.000	0.000	0.000	0.000
170	C	433	VAL	0	-0.001	-0.004	18.838	0.017	0.017	0.000	0.000	0.000	0.000
171	C	434	THR	0	-0.016	-0.018	22.026	0.037	0.037	0.000	0.000	0.000	0.000
172	C	435	ASP	-1	-0.846	-0.933	23.250	0.056	0.056	0.000	0.000	0.000	0.000
173	C	436	ALA	0	-0.043	-0.019	23.135	0.018	0.018	0.000	0.000	0.000	0.000
174	C	437	LEU	0	0.041	0.009	19.043	0.020	0.020	0.000	0.000	0.000	0.000
175	C	438	VAL	0	0.022	0.018	22.547	0.027	0.027	0.000	0.000	0.000	0.000
176	C	439	TRP	0	-0.056	-0.043	25.951	0.013	0.013	0.000	0.000	0.000	0.000
177	C	440	VAL	0	-0.027	-0.021	21.158	0.007	0.007	0.000	0.000	0.000	0.000
178	C	441	ILE	0	-0.003	0.013	22.014	0.019	0.019	0.000	0.000	0.000	0.000
179	C	442	ALA	0	0.010	0.026	25.088	0.010	0.010	0.000	0.000	0.000	0.000
180	C	443	LYS	1	0.825	0.907	26.690	-0.147	-0.147	0.000	0.000	0.000	0.000
181	C	444	SER	0	-0.034	-0.026	25.159	0.008	0.008	0.000	0.000	0.000	0.000
182	C	445	GLY	0	-0.009	-0.003	27.167	0.009	0.009	0.000	0.000	0.000	0.000
183	C	446	ILE	0	-0.016	0.010	26.281	-0.006	-0.006	0.000	0.000	0.000	0.000
184	C	447	SER	0	0.050	0.018	30.439	-0.012	-0.012	0.000	0.000	0.000	0.000
185	C	448	SER	0	0.064	0.022	31.302	0.012	0.012	0.000	0.000	0.000	0.000
186	C	449	GLN	0	0.041	0.023	31.200	0.007	0.007	0.000	0.000	0.000	0.000
187	C	450	GLN	0	0.040	0.012	28.374	0.021	0.021	0.000	0.000	0.000	0.000
188	C	451	GLN	0	-0.039	-0.022	26.990	0.012	0.012	0.000	0.000	0.000	0.000
189	C	452	SER	0	0.012	0.003	26.308	0.003	0.003	0.000	0.000	0.000	0.000
190	C	453	MET	0	0.001	0.004	25.596	0.011	0.011	0.000	0.000	0.000	0.000
191	C	454	ARG	1	0.770	0.855	20.588	-0.364	-0.364	0.000	0.000	0.000	0.000
192	C	455	LEU	0	0.046	0.017	21.690	0.030	0.030	0.000	0.000	0.000	0.000
193	C	456	ALA	0	0.017	0.007	21.811	0.005	0.005	0.000	0.000	0.000	0.000
194	C	457	ASN	0	-0.030	-0.031	20.078	0.057	0.057	0.000	0.000	0.000	0.000
195	C	458	LEU	0	0.041	0.014	16.445	0.045	0.045	0.000	0.000	0.000	0.000
196	C	459	LEU	0	0.004	0.016	17.116	0.009	0.009	0.000	0.000	0.000	0.000
197	C	460	MET	0	-0.001	0.003	18.198	-0.017	-0.017	0.000	0.000	0.000	0.000
198	C	461	LEU	0	-0.045	-0.006	14.068	0.026	0.026	0.000	0.000	0.000	0.000
199	C	462	LEU	0	0.016	0.009	13.186	0.087	0.087	0.000	0.000	0.000	0.000
200	C	463	SER	0	-0.017	-0.012	13.561	-0.048	-0.048	0.000	0.000	0.000	0.000
201	C	464	HIS	0	-0.055	-0.035	11.991	-0.041	-0.041	0.000	0.000	0.000	0.000
202	C	465	VAL	0	0.006	0.004	7.754	0.044	0.044	0.000	0.000	0.000	0.000
203	C	466	ARG	1	0.813	0.887	8.698	0.169	0.169	0.000	0.000	0.000	0.000
204	C	467	HIS	0	-0.050	-0.019	9.649	-0.362	-0.362	0.000	0.000	0.000	0.000
205	C	468	ALA	0	0.030	0.007	5.896	-0.344	-0.344	0.000	0.000	0.000	0.000
206	C	469	SER	0	0.044	0.003	4.833	-1.265	-1.153	-0.001	-0.006	-0.106	0.000
207	C	470	ASN	0	0.015	-0.001	6.120	-0.440	-0.440	0.000	0.000	0.000	0.000
208	C	471	LYS	1	0.823	0.898	5.092	1.642	1.642	0.000	0.000	0.000	0.000
209	C	472	GLY	0	0.009	-0.007	2.514	-3.188	-2.730	1.255	-0.852	-0.860	-0.001
210	C	473	MET	0	-0.018	-0.005	3.283	0.175	0.404	0.042	0.522	-0.794	-0.001
211	C	474	GLU	-1	-0.864	-0.913	6.767	-2.364	-2.364	0.000	0.000	0.000	0.000
212	C	475	HIS	0	0.004	0.005	1.830	-23.110	-28.025	17.035	-5.726	-6.394	-0.057
213	C	476	LEU	0	0.038	0.015	2.329	-3.982	-0.296	2.509	-1.486	-4.708	0.010
214	C	477	LEU	0	0.023	0.019	3.566	0.487	0.602	0.069	0.182	-0.366	0.002
215	C	478	ASN	0	-0.020	-0.009	5.335	1.323	1.323	0.000	0.000	0.000	0.000
216	C	479	MET	0	-0.035	-0.017	2.538	-0.276	0.821	0.383	-0.433	-1.048	0.003
217	C	480	LYS	1	0.799	0.899	5.570	1.344	1.344	0.000	0.000	0.000	0.000
218	C	481	CYS	0	-0.037	-0.021	8.185	0.167	0.167	0.000	0.000	0.000	0.000
219	C	482	LYS	1	0.766	0.850	8.495	1.817	1.817	0.000	0.000	0.000	0.000
220	C	483	ASN	0	-0.053	-0.024	10.253	0.158	0.158	0.000	0.000	0.000	0.000
221	C	484	VAL	0	-0.022	-0.002	6.792	0.126	0.126	0.000	0.000	0.000	0.000
222	C	485	VAL	0	-0.012	-0.023	5.347	0.291	0.291	0.000	0.000	0.000	0.000
223	C	486	PRO	0	-0.033	-0.005	7.339	-0.014	-0.014	0.000	0.000	0.000	0.000
224	C	487	VAL	0	0.001	-0.007	9.434	-0.083	-0.083	0.000	0.000	0.000	0.000
225	C	488	TYR	0	-0.026	-0.033	8.886	-0.014	-0.014	0.000	0.000	0.000	0.000
226	C	489	ASP	-1	-0.856	-0.934	10.988	-0.770	-0.770	0.000	0.000	0.000	0.000
227	C	490	LEU	0	0.027	0.025	11.246	0.043	0.043	0.000	0.000	0.000	0.000
228	C	491	LEU	0	-0.022	-0.028	5.230	-0.044	-0.044	0.000	0.000	0.000	0.000
229	C	492	LEU	0	-0.052	-0.025	9.225	0.140	0.140	0.000	0.000	0.000	0.000
230	C	493	GLU	-1	-0.949	-0.980	11.051	-0.656	-0.656	0.000	0.000	0.000	0.000
231	C	494	MET	0	-0.026	-0.021	10.419	0.080	0.080	0.000	0.000	0.000	0.000
232	C	495	LEU	0	-0.023	-0.004	6.382	0.060	0.060	0.000	0.000	0.000	0.000
233	C	496	ASN	0	-0.052	-0.028	10.096	-0.052	-0.052	0.000	0.000	0.000	0.000
234	C	497	ALA	-1	-0.843	-0.890	12.491	-0.768	-0.768	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(C:201:244)