FMO DATABASE

FMODB ID: P8RYP

Calculation Name: 3OMO-A-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-6-ol

ligand 3-letter code: WV7

PDB ID: 3OMO

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	-3061488.098455
FMO2-HF: Nuclear repulsion	2965012.638667
FMO2-HF: Total energy	-96475.459789
FMO2-MP2: Total energy	-96745.729361

3D Structure

Snapshot

Ligand structure

WV7

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.
-64.256	-37.522	40.193	-20.935	-45.999	0.014

Interactive mode: IFIE and PIEDA for fragment #235(C:1:WV7)

Summations of interaction energy for fragment #235(C:1:WV7)

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.
-64.256	-37.522	40.193	-20.935	-45.999	-0.014

Interaction energy analysis for fragmet #235(C:1:WV7)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.034

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	0.770	0.865	26.064	0.207	0.207	0.000	0.000	0.000	0.000
2	C	265	PRO	0	0.060	0.020	25.284	-0.017	-0.017	0.000	0.000	0.000	0.000
3	C	266	GLU	-1	-0.752	-0.873	24.061	-0.311	-0.311	0.000	0.000	0.000	0.000
4	C	267	GLN	0	0.061	0.047	24.379	-0.024	-0.024	0.000	0.000	0.000	0.000
5	C	268	LEU	0	0.029	0.038	20.964	-0.021	-0.021	0.000	0.000	0.000	0.000
6	C	269	VAL	0	0.006	-0.002	19.718	-0.033	-0.033	0.000	0.000	0.000	0.000
7	C	270	LEU	0	-0.014	-0.002	19.416	-0.042	-0.042	0.000	0.000	0.000	0.000
8	C	271	THR	0	0.014	-0.011	20.043	-0.033	-0.033	0.000	0.000	0.000	0.000
9	C	272	LEU	0	-0.011	-0.017	15.871	-0.038	-0.038	0.000	0.000	0.000	0.000
10	C	273	LEU	0	-0.048	-0.024	15.385	-0.078	-0.078	0.000	0.000	0.000	0.000
11	C	274	GLU	-1	-0.926	-0.963	15.946	-0.521	-0.521	0.000	0.000	0.000	0.000
12	C	275	ALA	0	0.008	0.006	15.224	-0.044	-0.044	0.000	0.000	0.000	0.000
13	C	276	GLU	-1	-0.770	-0.836	10.224	-1.278	-1.278	0.000	0.000	0.000	0.000
14	C	277	PRO	0	-0.006	0.016	7.658	0.091	0.091	0.000	0.000	0.000	0.000
15	C	278	PRO	0	-0.024	-0.019	9.909	0.015	0.015	0.000	0.000	0.000	0.000
16	C	279	HIS	0	-0.018	-0.009	6.173	-0.783	-0.783	0.000	0.000	0.000	0.000
17	C	280	VAL	0	-0.024	-0.012	5.394	0.849	0.849	0.000	0.000	0.000	0.000
18	C	281	LEU	0	-0.020	-0.011	6.918	-0.118	-0.118	0.000	0.000	0.000	0.000
19	C	282	ILE	0	-0.017	-0.010	6.334	0.080	0.080	0.000	0.000	0.000	0.000
20	C	283	SER	0	0.001	-0.009	9.169	-0.014	-0.014	0.000	0.000	0.000	0.000
21	C	284	ARG	1	0.789	0.844	10.799	0.300	0.300	0.000	0.000	0.000	0.000
22	C	285	PRO	0	-0.039	-0.006	10.864	0.015	0.015	0.000	0.000	0.000	0.000
23	C	286	SER	0	-0.006	0.007	13.813	0.081	0.081	0.000	0.000	0.000	0.000
24	C	287	ALA	0	-0.014	-0.008	16.702	0.045	0.045	0.000	0.000	0.000	0.000
25	C	288	PRO	0	0.024	0.001	15.789	0.011	0.011	0.000	0.000	0.000	0.000
26	C	289	PHE	0	0.017	0.021	9.355	0.061	0.061	0.000	0.000	0.000	0.000
27	C	290	THR	0	0.013	-0.005	12.922	0.011	0.011	0.000	0.000	0.000	0.000
28	C	291	GLU	-1	-0.753	-0.872	9.712	1.776	1.776	0.000	0.000	0.000	0.000
29	C	292	ALA	0	0.056	0.032	9.492	0.371	0.371	0.000	0.000	0.000	0.000
30	C	293	SER	0	-0.018	-0.019	10.448	0.124	0.124	0.000	0.000	0.000	0.000
31	C	294	MET	0	-0.015	0.013	7.036	-0.192	-0.192	0.000	0.000	0.000	0.000
32	C	295	MET	0	0.055	0.031	2.772	-2.012	-0.928	0.508	-0.500	-1.093	0.006
33	C	296	MET	0	-0.012	0.031	6.184	0.228	0.228	0.000	0.000	0.000	0.000
34	C	297	SER	0	-0.037	-0.039	7.165	-0.515	-0.515	0.000	0.000	0.000	0.000
35	C	298	LEU	0	-0.019	-0.008	2.266	-3.352	-1.566	1.740	-0.772	-2.754	0.001
36	C	299	THR	0	-0.010	-0.038	2.549	-7.676	-4.793	1.058	-1.567	-2.374	-0.022
37	C	300	LYS	1	0.774	0.870	4.825	-0.322	-0.247	-0.001	-0.006	-0.069	0.000
38	C	301	LEU	0	0.002	0.007	2.148	-1.373	-0.256	1.639	-0.559	-2.198	0.003
39	C	302	ALA	0	0.023	0.008	2.560	-3.039	-0.846	1.661	-1.138	-2.717	0.004
40	C	303	ASP	-1	-0.731	-0.865	3.758	-0.694	-0.692	0.071	0.201	-0.274	0.002
41	C	304	LYS	1	0.789	0.897	6.585	1.503	1.503	0.000	0.000	0.000	0.000
42	C	305	GLU	-1	-0.720	-0.833	1.648	-31.501	-37.419	15.248	-5.654	-3.676	-0.059
43	C	306	LEU	0	0.006	0.010	5.601	0.754	0.754	0.000	0.000	0.000	0.000
44	C	307	VAL	0	-0.014	-0.012	8.059	0.304	0.304	0.000	0.000	0.000	0.000
45	C	308	HIS	0	-0.011	-0.014	8.042	0.476	0.476	0.000	0.000	0.000	0.000
46	C	309	MET	0	-0.006	0.024	7.006	0.245	0.245	0.000	0.000	0.000	0.000
47	C	310	ILE	0	0.018	0.006	9.859	0.216	0.216	0.000	0.000	0.000	0.000
48	C	311	SER	0	-0.059	-0.034	12.733	0.145	0.145	0.000	0.000	0.000	0.000
49	C	312	TRP	0	-0.002	0.010	11.256	0.010	0.010	0.000	0.000	0.000	0.000
50	C	313	ALA	0	0.046	0.009	13.161	0.098	0.098	0.000	0.000	0.000	0.000
51	C	314	LYS	1	0.874	0.928	15.106	0.374	0.374	0.000	0.000	0.000	0.000
52	C	315	LYS	1	0.816	0.924	14.408	0.875	0.875	0.000	0.000	0.000	0.000
53	C	316	ILE	0	-0.030	-0.002	15.335	0.037	0.037	0.000	0.000	0.000	0.000
54	C	317	PRO	0	0.030	0.003	19.602	0.033	0.033	0.000	0.000	0.000	0.000
55	C	318	GLY	0	0.033	0.018	22.921	0.002	0.002	0.000	0.000	0.000	0.000
56	C	319	PHE	0	0.044	0.002	17.174	0.019	0.019	0.000	0.000	0.000	0.000
57	C	320	VAL	0	-0.021	-0.015	20.969	0.022	0.022	0.000	0.000	0.000	0.000
58	C	321	GLU	-1	-0.901	-0.942	22.720	-0.137	-0.137	0.000	0.000	0.000	0.000
59	C	322	LEU	0	-0.029	0.012	21.231	0.025	0.025	0.000	0.000	0.000	0.000
60	C	323	SER	0	-0.018	-0.030	25.191	-0.008	-0.008	0.000	0.000	0.000	0.000
61	C	324	LEU	0	0.004	-0.004	23.194	-0.014	-0.014	0.000	0.000	0.000	0.000
62	C	325	PHE	0	0.045	0.011	22.696	-0.012	-0.012	0.000	0.000	0.000	0.000
63	C	326	ASP	-1	-0.708	-0.820	21.341	-0.010	-0.010	0.000	0.000	0.000	0.000
64	C	327	GLN	0	-0.098	-0.040	19.788	-0.044	-0.044	0.000	0.000	0.000	0.000
65	C	328	VAL	0	-0.007	0.007	17.299	-0.063	-0.063	0.000	0.000	0.000	0.000
66	C	329	ARG	1	0.906	0.937	16.524	-0.062	-0.062	0.000	0.000	0.000	0.000
67	C	330	LEU	0	-0.009	-0.008	16.661	0.039	0.039	0.000	0.000	0.000	0.000
68	C	331	LEU	0	0.006	0.003	12.296	-0.005	-0.005	0.000	0.000	0.000	0.000
69	C	332	GLU	-1	-0.900	-0.966	12.054	0.149	0.149	0.000	0.000	0.000	0.000
70	C	333	SER	0	-0.042	-0.022	12.606	0.120	0.120	0.000	0.000	0.000	0.000
71	C	334	CYS	0	-0.035	-0.015	10.845	0.021	0.021	0.000	0.000	0.000	0.000
72	C	335	TRP	0	0.068	0.014	5.834	-0.144	-0.144	0.000	0.000	0.000	0.000
73	C	336	MET	0	0.024	0.026	2.963	-3.166	-1.527	1.829	-0.910	-2.558	-0.003
74	C	337	GLU	-1	-0.786	-0.884	4.573	-0.695	-0.563	-0.001	-0.009	-0.122	0.000
75	C	338	VAL	0	-0.020	-0.018	6.480	-0.166	-0.166	0.000	0.000	0.000	0.000
76	C	339	LEU	0	-0.020	-0.001	2.538	-3.483	-0.779	2.181	-1.225	-3.660	0.009
77	C	340	MET	0	-0.037	-0.003	2.276	-2.849	-0.020	4.498	-1.747	-5.581	-0.006
78	C	341	MET	0	-0.002	-0.002	3.488	0.503	0.561	0.007	0.128	-0.193	0.000
79	C	342	GLY	0	-0.005	0.003	4.823	-0.198	-0.130	-0.001	-0.007	-0.060	0.000
80	C	343	LEU	0	0.011	0.012	2.413	-4.566	-1.942	3.836	-1.421	-5.039	0.008
81	C	344	MET	0	-0.016	0.002	4.375	-0.640	-0.420	0.002	-0.056	-0.166	0.000
82	C	345	TRP	0	-0.039	-0.016	7.271	0.085	0.085	0.000	0.000	0.000	0.000
83	C	346	ARG	1	0.738	0.813	2.322	7.919	9.190	0.320	-0.641	-0.949	0.001
84	C	347	SER	0	0.013	-0.009	7.667	-0.006	-0.006	0.000	0.000	0.000	0.000
85	C	348	ILE	0	0.005	0.015	10.290	0.091	0.091	0.000	0.000	0.000	0.000
86	C	349	ASP	-1	-0.876	-0.942	13.002	-0.422	-0.422	0.000	0.000	0.000	0.000
87	C	350	HIS	0	-0.042	-0.018	12.876	0.086	0.086	0.000	0.000	0.000	0.000
88	C	351	PRO	0	-0.019	-0.008	13.880	0.022	0.022	0.000	0.000	0.000	0.000
89	C	352	GLY	0	0.005	0.002	13.437	-0.013	-0.013	0.000	0.000	0.000	0.000
90	C	353	LYS	1	0.826	0.889	10.950	0.243	0.243	0.000	0.000	0.000	0.000
91	C	354	LEU	0	-0.015	0.004	4.707	-0.140	-0.029	-0.001	-0.003	-0.107	0.000
92	C	355	ILE	0	-0.003	0.002	8.009	-0.020	-0.020	0.000	0.000	0.000	0.000
93	C	356	PHE	0	0.029	0.002	2.071	-3.485	-0.861	2.023	-1.027	-3.620	0.005
94	C	357	ALA	0	0.025	0.019	4.695	-2.214	-2.060	-0.001	-0.012	-0.142	0.000
95	C	358	PRO	0	-0.024	-0.025	7.411	0.430	0.430	0.000	0.000	0.000	0.000
96	C	359	ASP	-1	-0.853	-0.892	10.744	-0.554	-0.554	0.000	0.000	0.000	0.000
97	C	360	LEU	0	-0.005	0.001	5.710	0.204	0.204	0.000	0.000	0.000	0.000
98	C	361	VAL	0	-0.005	0.000	8.496	-0.112	-0.112	0.000	0.000	0.000	0.000
99	C	362	LEU	0	-0.014	-0.003	6.626	0.138	0.138	0.000	0.000	0.000	0.000
100	C	363	ASP	-1	-0.796	-0.887	9.916	-0.129	-0.129	0.000	0.000	0.000	0.000
101	C	364	ARG	1	0.832	0.882	9.153	-0.264	-0.264	0.000	0.000	0.000	0.000
102	C	365	ASP	-1	-0.791	-0.885	10.026	0.561	0.561	0.000	0.000	0.000	0.000
103	C	366	GLU	-1	-0.731	-0.829	10.870	0.035	0.035	0.000	0.000	0.000	0.000
104	C	367	GLY	0	0.035	0.010	8.331	0.125	0.125	0.000	0.000	0.000	0.000
105	C	368	LYS	1	0.806	0.882	8.947	-0.222	-0.222	0.000	0.000	0.000	0.000
106	C	369	CYS	0	-0.094	-0.027	11.372	-0.084	-0.084	0.000	0.000	0.000	0.000
107	C	370	VAL	0	-0.016	-0.011	6.427	0.087	0.087	0.000	0.000	0.000	0.000
108	C	371	GLU	-1	-0.763	-0.851	8.541	1.833	1.833	0.000	0.000	0.000	0.000
109	C	372	GLY	0	0.038	0.017	7.881	0.479	0.479	0.000	0.000	0.000	0.000
110	C	373	ILE	0	-0.007	-0.011	2.548	-1.896	-0.352	0.966	-0.920	-1.590	0.009
111	C	374	LEU	0	-0.021	-0.006	5.478	-0.239	-0.207	-0.001	0.000	-0.032	0.000
112	C	375	GLU	-1	-0.812	-0.895	8.013	1.096	1.096	0.000	0.000	0.000	0.000
113	C	376	ILE	0	0.005	0.002	3.002	-2.334	-0.418	0.240	-0.860	-1.296	0.006
114	C	377	PHE	0	0.006	-0.010	2.984	-1.933	-0.653	0.113	-0.398	-0.995	0.003
115	C	378	ASP	-1	-0.792	-0.883	6.666	0.132	0.132	0.000	0.000	0.000	0.000
116	C	379	MET	0	-0.052	-0.013	8.546	-0.184	-0.184	0.000	0.000	0.000	0.000
117	C	380	LEU	0	0.039	0.026	3.126	-0.847	-0.185	0.055	-0.131	-0.587	-0.001
118	C	381	LEU	0	0.028	0.032	7.613	-0.031	-0.031	0.000	0.000	0.000	0.000
119	C	382	ALA	0	-0.018	0.010	10.600	-0.020	-0.020	0.000	0.000	0.000	0.000
120	C	383	THR	0	-0.021	-0.032	9.416	0.011	0.011	0.000	0.000	0.000	0.000
121	C	384	THR	0	-0.017	-0.029	9.011	-0.039	-0.039	0.000	0.000	0.000	0.000
122	C	385	SER	0	-0.072	-0.046	11.387	0.005	0.005	0.000	0.000	0.000	0.000
123	C	386	ARG	1	0.841	0.898	14.351	0.077	0.077	0.000	0.000	0.000	0.000
124	C	387	PHE	0	0.052	0.007	9.752	0.015	0.015	0.000	0.000	0.000	0.000
125	C	388	ARG	1	0.863	0.938	13.827	0.261	0.261	0.000	0.000	0.000	0.000
126	C	389	GLU	-1	-0.847	-0.903	17.283	-0.065	-0.065	0.000	0.000	0.000	0.000
127	C	390	LEU	0	-0.012	-0.002	17.658	0.009	0.009	0.000	0.000	0.000	0.000
128	C	391	LYS	1	0.825	0.915	18.784	0.184	0.184	0.000	0.000	0.000	0.000
129	C	392	LEU	0	-0.009	0.022	13.288	0.006	0.006	0.000	0.000	0.000	0.000
130	C	393	GLN	0	-0.006	-0.017	17.218	-0.041	-0.041	0.000	0.000	0.000	0.000
131	C	394	HIS	0	0.085	0.041	12.642	0.029	0.029	0.000	0.000	0.000	0.000
132	C	395	LYS	1	0.873	0.916	15.840	0.319	0.319	0.000	0.000	0.000	0.000
133	C	396	GLU	-1	-0.740	-0.828	17.573	-0.246	-0.246	0.000	0.000	0.000	0.000
134	C	397	TYR	0	-0.009	-0.027	8.829	0.001	0.001	0.000	0.000	0.000	0.000
135	C	398	LEU	0	-0.016	0.007	13.164	-0.007	-0.007	0.000	0.000	0.000	0.000
136	C	399	CYS	0	-0.052	-0.022	14.678	0.012	0.012	0.000	0.000	0.000	0.000
137	C	400	VAL	0	0.036	0.004	12.769	0.023	0.023	0.000	0.000	0.000	0.000
138	C	401	LYS	1	0.831	0.904	8.111	1.156	1.156	0.000	0.000	0.000	0.000
139	C	402	ALA	0	0.015	0.009	12.147	0.010	0.010	0.000	0.000	0.000	0.000
140	C	403	MET	0	-0.039	-0.026	15.313	0.037	0.037	0.000	0.000	0.000	0.000
141	C	404	ILE	0	-0.014	-0.007	9.944	0.035	0.035	0.000	0.000	0.000	0.000
142	C	405	LEU	0	-0.032	-0.009	13.471	0.044	0.044	0.000	0.000	0.000	0.000
143	C	406	LEU	0	-0.019	-0.022	14.481	0.034	0.034	0.000	0.000	0.000	0.000
144	C	407	ASN	0	-0.044	-0.029	17.040	0.012	0.012	0.000	0.000	0.000	0.000
145	C	408	SER	0	0.017	0.030	16.376	0.047	0.047	0.000	0.000	0.000	0.000
146	C	409	SER	0	-0.026	-0.010	18.017	-0.020	-0.020	0.000	0.000	0.000	0.000
147	C	410	MET	0	0.022	0.019	19.922	0.015	0.015	0.000	0.000	0.000	0.000
148	C	411	TYR	0	0.008	0.020	22.298	0.020	0.020	0.000	0.000	0.000	0.000
149	C	412	PRO	0	-0.001	0.022	25.031	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	413	LEU	0	0.034	0.008	23.870	0.014	0.014	0.000	0.000	0.000	0.000
151	C	414	VAL	0	-0.025	-0.005	27.490	-0.011	-0.011	0.000	0.000	0.000	0.000
152	C	415	THR	0	0.001	-0.016	29.150	0.010	0.010	0.000	0.000	0.000	0.000
153	C	416	ALA	0	0.014	-0.001	31.838	-0.008	-0.008	0.000	0.000	0.000	0.000
154	C	417	THR	0	-0.007	-0.003	31.962	-0.007	-0.007	0.000	0.000	0.000	0.000
155	C	418	GLN	0	-0.046	0.001	28.337	-0.026	-0.026	0.000	0.000	0.000	0.000
156	C	419	ASP	-1	-0.779	-0.896	30.712	-0.047	-0.047	0.000	0.000	0.000	0.000
157	C	420	ALA	0	0.041	0.012	30.077	0.002	0.002	0.000	0.000	0.000	0.000
158	C	421	ASP	-1	-0.801	-0.875	30.677	-0.090	-0.090	0.000	0.000	0.000	0.000
159	C	422	SER	0	-0.021	-0.034	25.737	-0.017	-0.017	0.000	0.000	0.000	0.000
160	C	423	SER	0	-0.020	-0.027	26.066	-0.006	-0.006	0.000	0.000	0.000	0.000
161	C	424	ARG	1	0.858	0.902	27.104	0.098	0.098	0.000	0.000	0.000	0.000
162	C	425	LYS	1	0.735	0.864	25.993	0.118	0.118	0.000	0.000	0.000	0.000
163	C	426	LEU	0	0.045	0.036	20.385	-0.017	-0.017	0.000	0.000	0.000	0.000
164	C	427	ALA	0	0.025	0.016	23.460	-0.012	-0.012	0.000	0.000	0.000	0.000
165	C	428	HIS	0	-0.019	0.008	25.781	-0.006	-0.006	0.000	0.000	0.000	0.000
166	C	429	LEU	0	0.008	0.007	20.718	-0.009	-0.009	0.000	0.000	0.000	0.000
167	C	430	LEU	0	0.033	0.023	19.629	-0.021	-0.021	0.000	0.000	0.000	0.000
168	C	431	ASN	0	-0.041	-0.023	22.264	-0.003	-0.003	0.000	0.000	0.000	0.000
169	C	432	ALA	0	-0.011	0.003	24.613	-0.008	-0.008	0.000	0.000	0.000	0.000
170	C	433	VAL	0	0.023	0.001	18.389	-0.017	-0.017	0.000	0.000	0.000	0.000
171	C	434	THR	0	0.006	-0.007	21.804	-0.006	-0.006	0.000	0.000	0.000	0.000
172	C	435	ASP	-1	-0.864	-0.939	23.334	-0.160	-0.160	0.000	0.000	0.000	0.000
173	C	436	ALA	0	-0.056	-0.024	21.984	0.001	0.001	0.000	0.000	0.000	0.000
174	C	437	LEU	0	0.039	0.020	18.660	-0.005	-0.005	0.000	0.000	0.000	0.000
175	C	438	VAL	0	0.031	0.011	21.769	0.005	0.005	0.000	0.000	0.000	0.000
176	C	439	TRP	0	0.039	0.010	25.222	-0.002	-0.002	0.000	0.000	0.000	0.000
177	C	440	VAL	0	-0.034	-0.026	21.148	0.001	0.001	0.000	0.000	0.000	0.000
178	C	441	ILE	0	-0.006	0.009	21.160	0.003	0.003	0.000	0.000	0.000	0.000
179	C	442	ALA	0	-0.026	0.005	24.666	0.008	0.008	0.000	0.000	0.000	0.000
180	C	443	LYS	1	0.823	0.925	26.310	0.240	0.240	0.000	0.000	0.000	0.000
181	C	444	SER	0	-0.046	-0.033	24.286	-0.003	-0.003	0.000	0.000	0.000	0.000
182	C	445	GLY	0	0.000	0.006	26.057	0.004	0.004	0.000	0.000	0.000	0.000
183	C	446	ILE	0	-0.030	-0.011	25.948	0.014	0.014	0.000	0.000	0.000	0.000
184	C	447	SER	0	0.048	0.020	29.854	-0.003	-0.003	0.000	0.000	0.000	0.000
185	C	448	SER	0	0.059	0.024	31.172	0.001	0.001	0.000	0.000	0.000	0.000
186	C	449	GLN	0	0.022	0.023	31.067	0.003	0.003	0.000	0.000	0.000	0.000
187	C	450	GLN	0	0.035	0.004	28.733	0.008	0.008	0.000	0.000	0.000	0.000
188	C	451	GLN	0	-0.016	-0.008	26.871	-0.001	-0.001	0.000	0.000	0.000	0.000
189	C	452	SER	0	0.016	-0.006	26.166	-0.005	-0.005	0.000	0.000	0.000	0.000
190	C	453	MET	0	-0.006	0.004	25.679	0.003	0.003	0.000	0.000	0.000	0.000
191	C	454	ARG	1	0.754	0.841	20.414	0.219	0.219	0.000	0.000	0.000	0.000
192	C	455	LEU	0	0.033	0.013	21.679	-0.011	-0.011	0.000	0.000	0.000	0.000
193	C	456	ALA	0	0.019	0.010	21.846	0.000	0.000	0.000	0.000	0.000	0.000
194	C	457	ASN	0	-0.051	-0.038	20.174	0.014	0.014	0.000	0.000	0.000	0.000
195	C	458	LEU	0	0.017	0.001	16.290	-0.001	-0.001	0.000	0.000	0.000	0.000
196	C	459	LEU	0	-0.005	0.000	17.044	-0.010	-0.010	0.000	0.000	0.000	0.000
197	C	460	MET	0	-0.019	-0.011	18.356	0.022	0.022	0.000	0.000	0.000	0.000
198	C	461	LEU	0	0.004	0.006	13.207	0.027	0.027	0.000	0.000	0.000	0.000
199	C	462	LEU	0	-0.001	0.013	13.380	-0.021	-0.021	0.000	0.000	0.000	0.000
200	C	463	SER	0	-0.023	-0.017	13.217	0.025	0.025	0.000	0.000	0.000	0.000
201	C	464	HIS	0	-0.008	0.000	11.723	0.057	0.057	0.000	0.000	0.000	0.000
202	C	465	VAL	0	-0.002	0.006	7.657	0.013	0.013	0.000	0.000	0.000	0.000
203	C	466	ARG	1	0.837	0.905	8.658	-0.157	-0.157	0.000	0.000	0.000	0.000
204	C	467	HIS	0	-0.021	-0.011	9.881	0.142	0.142	0.000	0.000	0.000	0.000
205	C	468	ALA	0	0.034	0.009	6.032	0.224	0.224	0.000	0.000	0.000	0.000
206	C	469	SER	0	0.027	-0.002	5.172	0.520	0.561	-0.001	-0.003	-0.037	0.000
207	C	470	ASN	0	0.003	-0.009	6.073	0.462	0.462	0.000	0.000	0.000	0.000
208	C	471	LYS	1	0.782	0.878	6.242	-1.290	-1.290	0.000	0.000	0.000	0.000
209	C	472	GLY	0	0.029	0.012	2.815	-0.040	0.877	0.662	-0.801	-0.779	0.005
210	C	473	MET	0	-0.026	-0.010	3.378	0.684	0.646	0.024	0.364	-0.349	0.001
211	C	474	GLU	-1	-0.863	-0.919	6.803	1.625	1.625	0.000	0.000	0.000	0.000
212	C	475	HIS	0	-0.016	-0.013	3.080	0.461	1.248	0.061	-0.250	-0.598	0.002
213	C	476	LEU	0	0.034	-0.005	2.733	-2.209	-0.471	1.458	-0.986	-2.210	0.012
214	C	477	LEU	0	0.012	0.012	5.776	-0.642	-0.642	0.000	0.000	0.000	0.000
215	C	478	ASN	0	-0.039	-0.026	7.534	-0.640	-0.640	0.000	0.000	0.000	0.000
216	C	479	MET	0	-0.034	0.001	4.174	-0.820	-0.621	0.000	-0.025	-0.174	0.000
217	C	480	LYS	1	0.839	0.910	8.847	-1.352	-1.352	0.000	0.000	0.000	0.000
218	C	481	CYS	0	-0.090	-0.050	11.368	-0.303	-0.303	0.000	0.000	0.000	0.000
219	C	482	LYS	1	0.765	0.868	10.835	-1.817	-1.817	0.000	0.000	0.000	0.000
220	C	483	ASN	0	-0.085	-0.041	13.516	-0.184	-0.184	0.000	0.000	0.000	0.000
221	C	484	VAL	0	-0.005	0.006	9.436	-0.097	-0.097	0.000	0.000	0.000	0.000
222	C	485	VAL	0	0.011	-0.014	8.005	-0.107	-0.107	0.000	0.000	0.000	0.000
223	C	486	PRO	0	-0.033	0.004	11.431	0.074	0.074	0.000	0.000	0.000	0.000
224	C	487	VAL	0	0.020	0.008	8.963	-0.123	-0.123	0.000	0.000	0.000	0.000
225	C	488	TYR	0	0.012	-0.004	11.625	-0.074	-0.074	0.000	0.000	0.000	0.000
226	C	489	ASP	-1	-0.819	-0.900	11.754	-0.715	-0.715	0.000	0.000	0.000	0.000
227	C	490	LEU	0	0.067	0.032	12.197	0.122	0.122	0.000	0.000	0.000	0.000
228	C	491	LEU	0	-0.003	-0.005	6.098	0.134	0.134	0.000	0.000	0.000	0.000
229	C	492	LEU	0	-0.032	-0.010	10.420	0.300	0.300	0.000	0.000	0.000	0.000
230	C	493	GLU	-1	-0.938	-0.956	13.126	0.091	0.091	0.000	0.000	0.000	0.000
231	C	494	MET	0	-0.011	-0.013	10.863	0.057	0.057	0.000	0.000	0.000	0.000
232	C	495	LEU	0	-0.027	-0.009	7.750	0.227	0.227	0.000	0.000	0.000	0.000
233	C	496	ASN	0	-0.119	-0.060	11.716	0.152	0.152	0.000	0.000	0.000	0.000
234	C	497	ALA	-1	-0.874	-0.913	15.358	0.360	0.360	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(C:1:WV7)