FMO DATABASE

FMODB ID: XQJYP

Calculation Name: 2GIU-A-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: (9as)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3h-fluoren-3-one

ligand 3-letter code: FBR

PDB ID: 2GIU

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	-3029896.827235
FMO2-HF: Nuclear repulsion	2930972.335987
FMO2-HF: Total energy	-98924.491248
FMO2-MP2: Total energy	-99194.904748

3D Structure

Snapshot

Ligand structure

FBR

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.
-86.757	-63.331	56.186	-24.600	-55.011	0.090

Interactive mode: IFIE and PIEDA for fragment #235(A:600:FBR)

Summations of interaction energy for fragment #235(A:600:FBR)

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.
-86.757	-63.331	56.186	-24.6	-55.011	-0.09

Interaction energy analysis for fragmet #235(A:600:FBR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.092 / 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	A	264	SER	1	0.852	0.917	28.027	0.311	0.311	0.000	0.000	0.000	0.000
2	A	265	PRO	0	0.186	0.080	26.870	-0.019	-0.019	0.000	0.000	0.000	0.000
3	A	266	GLU	-1	-0.864	-0.939	26.167	-0.333	-0.333	0.000	0.000	0.000	0.000
4	A	267	GLN	0	0.021	0.019	26.357	-0.011	-0.011	0.000	0.000	0.000	0.000
5	A	268	LEU	0	-0.058	-0.031	22.188	-0.019	-0.019	0.000	0.000	0.000	0.000
6	A	269	VAL	0	0.044	0.008	21.678	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	270	LEU	0	-0.001	-0.003	21.355	-0.046	-0.046	0.000	0.000	0.000	0.000
8	A	271	THR	0	-0.028	-0.011	21.276	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	272	LEU	0	-0.025	-0.019	17.370	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	273	LEU	0	-0.025	-0.001	17.117	-0.083	-0.083	0.000	0.000	0.000	0.000
11	A	274	GLU	-1	-0.927	-0.969	17.403	-0.683	-0.683	0.000	0.000	0.000	0.000
12	A	275	ALA	0	-0.097	-0.034	16.481	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	276	GLU	-1	-0.836	-0.917	12.451	-1.515	-1.515	0.000	0.000	0.000	0.000
14	A	277	PRO	0	-0.051	-0.022	8.841	0.048	0.048	0.000	0.000	0.000	0.000
15	A	278	PRO	0	0.011	0.013	10.986	0.041	0.041	0.000	0.000	0.000	0.000
16	A	279	HIS	0	0.034	0.009	9.445	-0.554	-0.554	0.000	0.000	0.000	0.000
17	A	280	VAL	0	0.010	0.007	6.735	0.364	0.364	0.000	0.000	0.000	0.000
18	A	281	LEU	0	0.052	0.025	8.465	-0.186	-0.186	0.000	0.000	0.000	0.000
19	A	282	ILE	0	0.044	0.038	6.024	0.155	0.155	0.000	0.000	0.000	0.000
20	A	283	SER	0	0.002	-0.006	9.190	0.230	0.230	0.000	0.000	0.000	0.000
21	A	284	ARG	1	0.853	0.913	10.338	-0.209	-0.209	0.000	0.000	0.000	0.000
22	A	285	PRO	0	0.030	0.022	13.705	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	286	SER	0	0.033	0.004	17.130	0.070	0.070	0.000	0.000	0.000	0.000
24	A	287	ALA	0	-0.026	-0.002	16.692	0.017	0.017	0.000	0.000	0.000	0.000
25	A	288	PRO	0	0.049	0.026	16.004	0.073	0.073	0.000	0.000	0.000	0.000
26	A	289	PHE	0	-0.001	-0.001	14.204	0.037	0.037	0.000	0.000	0.000	0.000
27	A	290	THR	0	0.038	-0.004	14.082	0.154	0.154	0.000	0.000	0.000	0.000
28	A	291	GLU	-1	-0.830	-0.902	12.950	1.023	1.023	0.000	0.000	0.000	0.000
29	A	292	ALA	0	0.017	0.007	10.353	0.259	0.259	0.000	0.000	0.000	0.000
30	A	293	SER	0	-0.026	-0.004	9.593	0.441	0.441	0.000	0.000	0.000	0.000
31	A	294	MET	0	0.024	0.048	3.389	-0.374	-0.026	0.016	-0.053	-0.311	0.000
32	A	295	MET	0	0.100	0.065	2.338	-4.228	-3.235	2.310	-0.879	-2.424	0.013
33	A	296	MET	0	-0.002	0.037	5.821	0.901	1.040	-0.001	-0.002	-0.136	0.000
34	A	297	SER	0	-0.068	-0.066	7.545	-0.502	-0.502	0.000	0.000	0.000	0.000
35	A	298	LEU	0	-0.002	-0.005	2.195	-5.048	-1.955	3.200	-1.147	-5.145	0.007
36	A	299	THR	0	-0.002	-0.040	2.674	-7.242	-3.932	1.804	-1.458	-3.656	-0.016
37	A	300	LYS	1	0.884	0.957	4.227	-0.923	-1.044	0.010	0.305	-0.194	0.000
38	A	301	LEU	0	-0.047	-0.027	2.795	-1.009	0.463	0.360	-0.450	-1.382	0.004
39	A	302	ALA	0	0.061	0.032	2.671	-3.592	-1.717	0.564	-0.737	-1.702	0.001
40	A	303	ASP	-1	-0.824	-0.921	3.682	1.270	1.450	0.018	-0.034	-0.164	0.000
41	A	304	LYS	1	0.823	0.908	6.803	1.773	1.773	0.000	0.000	0.000	0.000
42	A	305	GLU	-1	-0.861	-0.924	1.547	-44.560	-54.386	26.090	-10.979	-5.284	-0.104
43	A	306	LEU	0	0.025	0.008	6.035	0.698	0.698	0.000	0.000	0.000	0.000
44	A	307	VAL	0	0.044	0.030	8.252	0.363	0.363	0.000	0.000	0.000	0.000
45	A	308	HIS	0	-0.025	-0.022	8.924	0.357	0.357	0.000	0.000	0.000	0.000
46	A	309	MET	0	-0.037	0.008	7.135	0.362	0.362	0.000	0.000	0.000	0.000
47	A	310	ILE	0	0.047	0.022	10.037	0.245	0.245	0.000	0.000	0.000	0.000
48	A	311	SER	0	-0.048	-0.036	13.420	0.186	0.186	0.000	0.000	0.000	0.000
49	A	312	TRP	0	-0.042	-0.021	11.949	0.076	0.076	0.000	0.000	0.000	0.000
50	A	313	ALA	0	0.066	0.033	13.890	0.105	0.105	0.000	0.000	0.000	0.000
51	A	314	LYS	1	0.903	0.954	15.645	0.529	0.529	0.000	0.000	0.000	0.000
52	A	315	LYS	1	0.901	0.958	16.912	0.855	0.855	0.000	0.000	0.000	0.000
53	A	316	ILE	0	-0.006	0.012	15.870	0.021	0.021	0.000	0.000	0.000	0.000
54	A	317	PRO	0	-0.025	-0.023	19.868	0.042	0.042	0.000	0.000	0.000	0.000
55	A	318	GLY	0	0.041	0.016	23.677	0.004	0.004	0.000	0.000	0.000	0.000
56	A	319	PHE	0	-0.003	-0.002	17.842	0.022	0.022	0.000	0.000	0.000	0.000
57	A	320	VAL	0	-0.016	-0.024	21.586	0.021	0.021	0.000	0.000	0.000	0.000
58	A	321	GLU	-1	-0.955	-0.965	23.416	-0.183	-0.183	0.000	0.000	0.000	0.000
59	A	322	LEU	0	-0.079	-0.023	22.281	0.025	0.025	0.000	0.000	0.000	0.000
60	A	323	SER	0	0.061	0.043	25.891	0.005	0.005	0.000	0.000	0.000	0.000
61	A	324	LEU	0	0.050	0.011	23.277	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	325	PHE	0	-0.015	-0.007	23.034	0.018	0.018	0.000	0.000	0.000	0.000
63	A	326	ASP	-1	-0.795	-0.897	23.172	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	327	GLN	0	-0.067	-0.045	19.912	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	328	VAL	0	0.047	0.017	18.381	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	329	ARG	1	0.848	0.926	17.426	-0.213	-0.213	0.000	0.000	0.000	0.000
67	A	330	LEU	0	0.007	0.010	17.146	0.032	0.032	0.000	0.000	0.000	0.000
68	A	331	LEU	0	0.025	-0.001	13.019	-0.062	-0.062	0.000	0.000	0.000	0.000
69	A	332	GLU	-1	-0.846	-0.899	13.050	0.572	0.572	0.000	0.000	0.000	0.000
70	A	333	SER	0	-0.045	-0.045	12.362	0.129	0.129	0.000	0.000	0.000	0.000
71	A	334	CYS	0	-0.052	-0.006	11.320	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	335	TRP	0	0.065	0.022	4.830	-0.892	-0.392	0.003	-0.035	-0.468	0.000
73	A	336	MET	0	0.052	0.020	2.415	-4.932	-2.908	3.425	-0.941	-4.508	-0.002
74	A	337	GLU	-1	-0.877	-0.965	5.261	-1.138	-1.138	0.000	0.000	0.000	0.000
75	A	338	VAL	0	-0.023	-0.005	7.408	-0.170	-0.170	0.000	0.000	0.000	0.000
76	A	339	LEU	0	-0.032	-0.011	2.496	-2.456	-0.280	1.545	-1.080	-2.641	0.012
77	A	340	MET	0	-0.055	-0.010	2.353	-1.650	1.029	1.151	-0.812	-3.018	-0.002
78	A	341	MET	0	0.005	0.013	4.077	0.055	0.196	0.000	-0.010	-0.133	0.000
79	A	342	GLY	0	-0.009	-0.003	6.542	0.087	0.087	0.000	0.000	0.000	0.000
80	A	343	LEU	0	-0.001	0.008	2.982	-1.409	-0.135	0.095	-0.301	-1.068	0.001
81	A	344	MET	0	-0.005	0.000	5.547	0.147	0.147	0.000	0.000	0.000	0.000
82	A	345	TRP	0	0.005	-0.004	8.278	0.202	0.202	0.000	0.000	0.000	0.000
83	A	346	ARG	1	0.878	0.942	3.639	3.846	4.110	0.001	-0.058	-0.206	0.000
84	A	347	SER	0	-0.013	-0.016	8.356	0.067	0.067	0.000	0.000	0.000	0.000
85	A	348	ILE	0	-0.007	0.028	10.971	0.119	0.119	0.000	0.000	0.000	0.000
86	A	349	ASP	-1	-0.882	-0.939	13.433	-0.670	-0.670	0.000	0.000	0.000	0.000
87	A	350	HIS	0	-0.079	-0.059	12.810	0.106	0.106	0.000	0.000	0.000	0.000
88	A	351	PRO	0	-0.019	-0.014	12.020	-0.064	-0.064	0.000	0.000	0.000	0.000
89	A	352	GLY	0	-0.012	0.006	11.160	0.052	0.052	0.000	0.000	0.000	0.000
90	A	353	LYS	1	0.923	0.963	9.266	0.735	0.735	0.000	0.000	0.000	0.000
91	A	354	LEU	0	-0.013	0.001	3.321	-0.489	-0.112	0.024	-0.068	-0.333	0.000
92	A	355	ILE	0	-0.014	-0.008	7.412	0.090	0.090	0.000	0.000	0.000	0.000
93	A	356	PHE	0	0.030	0.012	2.408	-3.483	-0.304	0.943	-0.861	-3.261	0.003
94	A	357	ALA	0	-0.003	-0.015	5.101	-1.575	-1.477	-0.001	-0.005	-0.092	0.000
95	A	358	PRO	0	-0.015	0.002	7.786	0.359	0.359	0.000	0.000	0.000	0.000
96	A	359	ASP	-1	-0.948	-0.972	11.579	-0.658	-0.658	0.000	0.000	0.000	0.000
97	A	360	LEU	0	-0.074	-0.034	6.472	0.116	0.116	0.000	0.000	0.000	0.000
98	A	361	VAL	0	0.004	-0.001	9.089	-0.290	-0.290	0.000	0.000	0.000	0.000
99	A	362	LEU	0	0.001	0.001	4.369	-0.014	0.116	-0.001	-0.005	-0.124	0.000
100	A	363	ASP	-1	-0.845	-0.932	8.329	-0.649	-0.649	0.000	0.000	0.000	0.000
101	A	364	ARG	1	0.868	0.902	6.974	0.469	0.469	0.000	0.000	0.000	0.000
102	A	365	ASP	-1	-0.968	-0.999	7.793	-0.304	-0.304	0.000	0.000	0.000	0.000
103	A	366	GLU	-1	-0.820	-0.912	8.342	-0.260	-0.260	0.000	0.000	0.000	0.000
104	A	367	GLY	0	-0.026	-0.004	5.250	0.118	0.118	0.000	0.000	0.000	0.000
105	A	368	LYS	1	0.853	0.914	6.015	0.208	0.208	0.000	0.000	0.000	0.000
106	A	369	CYS	0	-0.073	-0.028	8.945	0.093	0.093	0.000	0.000	0.000	0.000
107	A	370	VAL	0	0.001	-0.002	6.105	0.296	0.296	0.000	0.000	0.000	0.000
108	A	371	GLU	-1	-0.839	-0.913	7.438	0.236	0.236	0.000	0.000	0.000	0.000
109	A	372	GLY	0	-0.001	0.004	7.556	0.527	0.527	0.000	0.000	0.000	0.000
110	A	373	ILE	0	-0.027	-0.033	2.099	-1.520	-2.124	5.104	-0.780	-3.719	-0.006
111	A	374	LEU	0	0.016	0.009	3.028	-2.071	-0.913	0.213	-0.606	-0.765	-0.006
112	A	375	GLU	-1	-0.932	-0.961	5.341	-0.251	-0.137	-0.001	-0.004	-0.109	0.000
113	A	376	ILE	0	0.006	0.001	2.228	-1.595	-1.628	4.469	-0.811	-3.625	0.000
114	A	377	PHE	0	0.013	0.004	2.469	-1.573	-0.105	1.545	-0.666	-2.346	-0.003
115	A	378	ASP	-1	-0.777	-0.874	3.342	-0.221	-0.624	0.087	0.500	-0.184	0.000
116	A	379	MET	0	-0.055	-0.011	6.002	0.048	0.048	0.000	0.000	0.000	0.000
117	A	380	LEU	0	0.022	0.007	2.372	-0.934	-0.122	0.971	-0.278	-1.504	0.000
118	A	381	LEU	0	0.030	0.061	6.246	0.143	0.143	0.000	0.000	0.000	0.000
119	A	382	ALA	0	-0.015	0.007	8.237	0.103	0.103	0.000	0.000	0.000	0.000
120	A	383	THR	0	0.024	-0.014	9.799	0.118	0.118	0.000	0.000	0.000	0.000
121	A	384	THR	0	-0.009	-0.044	8.675	0.036	0.036	0.000	0.000	0.000	0.000
122	A	385	SER	0	-0.043	-0.035	11.500	0.088	0.088	0.000	0.000	0.000	0.000
123	A	386	ARG	1	0.907	0.985	14.017	0.519	0.519	0.000	0.000	0.000	0.000
124	A	387	PHE	0	0.054	0.003	11.986	0.067	0.067	0.000	0.000	0.000	0.000
125	A	388	ARG	1	0.907	0.956	13.106	0.789	0.789	0.000	0.000	0.000	0.000
126	A	389	GLU	-1	-0.945	-0.968	17.484	-0.431	-0.431	0.000	0.000	0.000	0.000
127	A	390	LEU	0	-0.078	-0.033	18.421	0.044	0.044	0.000	0.000	0.000	0.000
128	A	391	LYS	1	0.942	0.965	20.144	0.466	0.466	0.000	0.000	0.000	0.000
129	A	392	LEU	0	-0.029	0.003	14.640	0.025	0.025	0.000	0.000	0.000	0.000
130	A	393	GLN	0	-0.016	-0.012	18.626	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	394	HIS	0	0.092	0.038	17.448	0.006	0.006	0.000	0.000	0.000	0.000
132	A	395	LYS	1	0.915	0.958	17.921	0.438	0.438	0.000	0.000	0.000	0.000
133	A	396	GLU	-1	-0.777	-0.864	19.199	-0.500	-0.500	0.000	0.000	0.000	0.000
134	A	397	TYR	0	0.020	0.011	10.260	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	398	LEU	0	-0.018	-0.008	15.006	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	399	CYS	0	-0.033	-0.014	16.363	0.012	0.012	0.000	0.000	0.000	0.000
137	A	400	VAL	0	0.031	0.009	13.771	0.024	0.024	0.000	0.000	0.000	0.000
138	A	401	LYS	1	0.880	0.941	9.596	1.667	1.667	0.000	0.000	0.000	0.000
139	A	402	ALA	0	0.027	0.010	13.352	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	403	MET	0	-0.029	-0.011	16.081	0.059	0.059	0.000	0.000	0.000	0.000
141	A	404	ILE	0	0.000	0.005	10.853	0.056	0.056	0.000	0.000	0.000	0.000
142	A	405	LEU	0	0.041	0.025	13.318	0.063	0.063	0.000	0.000	0.000	0.000
143	A	406	LEU	0	-0.038	-0.016	14.932	0.099	0.099	0.000	0.000	0.000	0.000
144	A	407	ASN	0	-0.054	-0.031	17.489	0.094	0.094	0.000	0.000	0.000	0.000
145	A	408	SER	0	-0.041	-0.008	14.571	0.067	0.067	0.000	0.000	0.000	0.000
146	A	409	SER	0	-0.009	-0.014	16.004	0.094	0.094	0.000	0.000	0.000	0.000
147	A	410	MET	0	0.034	0.005	18.799	-0.039	-0.039	0.000	0.000	0.000	0.000
148	A	411	TYR	0	-0.018	-0.010	19.794	0.006	0.006	0.000	0.000	0.000	0.000
149	A	412	PRO	0	0.028	0.013	20.961	0.002	0.002	0.000	0.000	0.000	0.000
150	A	413	LEU	0	-0.040	-0.009	23.526	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	414	VAL	0	-0.057	-0.020	25.645	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	415	THR	0	-0.060	-0.040	26.748	0.007	0.007	0.000	0.000	0.000	0.000
153	A	416	ALA	0	0.005	-0.001	25.381	0.017	0.017	0.000	0.000	0.000	0.000
154	A	417	THR	0	-0.054	-0.033	27.443	0.024	0.024	0.000	0.000	0.000	0.000
155	A	418	GLN	0	0.034	0.026	27.608	0.006	0.006	0.000	0.000	0.000	0.000
156	A	419	ASP	-1	-0.796	-0.884	28.980	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	420	ALA	0	0.029	0.003	30.965	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	421	ASP	-1	-0.906	-0.962	32.372	-0.114	-0.114	0.000	0.000	0.000	0.000
159	A	422	SER	0	0.007	-0.022	26.871	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	423	SER	0	0.042	0.031	27.662	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	424	ARG	1	0.926	0.954	28.925	0.076	0.076	0.000	0.000	0.000	0.000
162	A	425	LYS	1	0.879	0.962	27.726	0.122	0.122	0.000	0.000	0.000	0.000
163	A	426	LEU	0	0.045	0.024	22.013	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	427	ALA	0	0.026	0.002	25.321	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	428	HIS	0	-0.047	-0.018	27.204	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	429	LEU	0	-0.011	-0.002	22.510	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	430	LEU	0	0.034	0.017	20.775	-0.040	-0.040	0.000	0.000	0.000	0.000
168	A	431	ASN	0	0.005	-0.003	23.804	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	432	ALA	0	0.027	0.024	25.834	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	433	VAL	0	-0.026	-0.007	19.865	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	434	THR	0	-0.017	-0.020	23.183	-0.028	-0.028	0.000	0.000	0.000	0.000
172	A	435	ASP	-1	-0.897	-0.947	24.332	-0.252	-0.252	0.000	0.000	0.000	0.000
173	A	436	ALA	0	-0.093	-0.046	23.752	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	437	LEU	0	0.030	0.008	20.574	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	438	VAL	0	0.023	0.007	23.695	0.004	0.004	0.000	0.000	0.000	0.000
176	A	439	TRP	0	0.010	0.001	26.394	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	440	VAL	0	-0.059	-0.043	23.243	0.007	0.007	0.000	0.000	0.000	0.000
178	A	441	ILE	0	0.014	0.010	23.616	0.006	0.006	0.000	0.000	0.000	0.000
179	A	442	ALA	0	0.004	0.031	26.902	0.012	0.012	0.000	0.000	0.000	0.000
180	A	443	LYS	1	0.873	0.950	28.506	0.365	0.365	0.000	0.000	0.000	0.000
181	A	444	SER	0	-0.077	-0.057	28.056	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	445	GLY	0	-0.006	0.016	29.945	0.007	0.007	0.000	0.000	0.000	0.000
183	A	446	ILE	0	-0.012	0.007	28.562	0.012	0.012	0.000	0.000	0.000	0.000
184	A	447	SER	0	0.056	0.030	32.929	0.005	0.005	0.000	0.000	0.000	0.000
185	A	448	SER	0	0.106	0.042	33.104	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	449	GLN	0	-0.009	-0.021	32.728	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	450	GLN	0	0.018	-0.014	30.608	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	451	GLN	0	-0.039	-0.029	28.839	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	452	SER	0	0.037	0.023	27.812	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	453	MET	0	0.009	0.016	27.701	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	454	ARG	1	0.763	0.878	21.813	0.434	0.434	0.000	0.000	0.000	0.000
192	A	455	LEU	0	0.031	0.008	23.296	-0.031	-0.031	0.000	0.000	0.000	0.000
193	A	456	ALA	0	0.002	-0.001	23.050	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	457	ASN	0	-0.023	-0.022	22.000	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	458	LEU	0	-0.028	-0.007	18.383	-0.038	-0.038	0.000	0.000	0.000	0.000
196	A	459	LEU	0	0.011	-0.004	17.982	-0.045	-0.045	0.000	0.000	0.000	0.000
197	A	460	MET	0	-0.005	-0.006	18.746	0.007	0.007	0.000	0.000	0.000	0.000
198	A	461	LEU	0	-0.004	0.002	14.773	0.005	0.005	0.000	0.000	0.000	0.000
199	A	462	LEU	0	0.015	0.000	14.018	-0.090	-0.090	0.000	0.000	0.000	0.000
200	A	463	SER	0	-0.014	0.011	13.496	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	464	HIS	0	-0.006	0.001	12.759	0.007	0.007	0.000	0.000	0.000	0.000
202	A	465	VAL	0	0.011	0.015	9.085	-0.097	-0.097	0.000	0.000	0.000	0.000
203	A	466	ARG	1	0.970	0.980	8.925	0.080	0.080	0.000	0.000	0.000	0.000
204	A	467	HIS	0	-0.059	-0.019	10.167	0.120	0.120	0.000	0.000	0.000	0.000
205	A	468	ALA	0	0.082	0.022	6.270	0.111	0.111	0.000	0.000	0.000	0.000
206	A	469	SER	0	0.008	0.004	5.495	-0.241	-0.241	0.000	0.000	0.000	0.000
207	A	470	ASN	0	0.003	-0.004	6.037	0.413	0.413	0.000	0.000	0.000	0.000
208	A	471	LYS	1	0.983	1.001	6.195	0.460	0.460	0.000	0.000	0.000	0.000
209	A	472	GLY	0	0.005	-0.007	2.812	-0.197	0.216	0.410	-0.372	-0.452	0.000
210	A	473	MET	0	0.006	-0.010	3.278	1.904	3.050	0.044	-0.327	-0.863	-0.005
211	A	474	GLU	-1	-0.935	-0.960	5.897	1.885	1.885	0.000	0.000	0.000	0.000
212	A	475	HIS	0	-0.032	-0.029	2.832	-2.989	-0.971	0.339	-0.835	-1.523	0.007
213	A	476	LEU	0	0.029	0.018	2.564	-1.455	0.595	1.399	-0.688	-2.761	0.007
214	A	477	LEU	0	-0.011	-0.012	4.683	-1.049	-0.973	0.000	-0.012	-0.064	0.000
215	A	478	ASN	0	-0.055	-0.028	8.137	-0.780	-0.780	0.000	0.000	0.000	0.000
216	A	479	MET	0	-0.013	0.001	4.984	-1.033	-0.928	-0.001	-0.001	-0.103	0.000
217	A	480	LYS	1	0.870	0.923	7.519	-3.156	-3.156	0.000	0.000	0.000	0.000
218	A	481	CYS	0	-0.047	-0.017	9.150	-0.504	-0.504	0.000	0.000	0.000	0.000
219	A	482	LYS	1	0.862	0.928	11.019	-2.837	-2.837	0.000	0.000	0.000	0.000
220	A	483	ASN	0	-0.013	-0.013	8.195	0.311	0.311	0.000	0.000	0.000	0.000
221	A	484	VAL	0	-0.009	-0.001	4.791	-0.043	0.163	-0.001	-0.007	-0.199	0.000
222	A	485	VAL	0	0.023	0.024	7.025	-0.861	-0.861	0.000	0.000	0.000	0.000
223	A	486	PRO	0	-0.004	-0.004	7.040	1.232	1.231	-0.001	0.000	0.002	0.000
224	A	487	VAL	0	0.039	0.013	3.766	-0.744	-0.212	0.054	-0.102	-0.484	-0.001
225	A	488	TYR	0	-0.049	-0.032	7.167	-0.721	-0.657	-0.001	-0.001	-0.062	0.000
226	A	489	ASP	-1	-0.873	-0.920	9.297	1.229	1.229	0.000	0.000	0.000	0.000
227	A	490	LEU	0	0.096	0.047	10.656	-0.263	-0.263	0.000	0.000	0.000	0.000
228	A	491	LEU	0	-0.022	-0.020	10.076	-0.289	-0.289	0.000	0.000	0.000	0.000
229	A	492	LEU	0	-0.014	-0.016	12.115	-0.231	-0.231	0.000	0.000	0.000	0.000
230	A	493	GLU	-1	-0.891	-0.952	14.856	0.589	0.589	0.000	0.000	0.000	0.000
231	A	494	MET	0	-0.132	-0.058	10.206	-0.226	-0.226	0.000	0.000	0.000	0.000
232	A	495	LEU	0	-0.099	-0.032	14.529	-0.092	-0.092	0.000	0.000	0.000	0.000
233	A	496	ASN	0	-0.097	-0.030	17.605	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	497	ALA	-1	-0.968	-0.968	19.343	-0.127	-0.127	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(A:600:FBR)