FMO DATABASE

FMODB ID: X6VZX

Calculation Name: 2QTU-A-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: (3as,4r,9br)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

ligand 3-letter code: 3AS

PDB ID: 2QTU

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	-3054936.164147
FMO2-HF: Nuclear repulsion	2958120.730326
FMO2-HF: Total energy	-96815.433821
FMO2-MP2: Total energy	-97086.819697

3D Structure

Snapshot

Ligand structure

3AS

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.
-62.781	-120.557	170.602	-31.457	-81.372	0.104

Interactive mode: IFIE and PIEDA for fragment #235(A:1:3AS)

Summations of interaction energy for fragment #235(A:1:3AS)

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.
-62.781	-120.557	170.602	-31.457	-81.372	-0.104

Interaction energy analysis for fragmet #235(A:1:3AS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.103 / q_NPA : -0.073

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	0.859	0.919	27.832	0.056	0.056	0.000	0.000	0.000	0.000
2	A	265	PRO	0	0.162	0.065	26.170	-0.008	-0.008	0.000	0.000	0.000	0.000
3	A	266	GLU	-1	-0.870	-0.934	25.600	-0.018	-0.018	0.000	0.000	0.000	0.000
4	A	267	GLN	0	0.041	0.022	26.049	0.004	0.004	0.000	0.000	0.000	0.000
5	A	268	LEU	0	-0.033	-0.015	21.751	-0.011	-0.011	0.000	0.000	0.000	0.000
6	A	269	VAL	0	0.044	0.017	21.065	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	270	LEU	0	0.002	0.004	20.777	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	271	THR	0	-0.034	-0.022	21.036	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	272	LEU	0	-0.024	-0.024	16.794	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	273	LEU	0	-0.029	-0.011	16.647	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	274	GLU	-1	-0.919	-0.962	16.943	-0.195	-0.195	0.000	0.000	0.000	0.000
12	A	275	ALA	0	-0.103	-0.033	16.167	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	276	GLU	-1	-0.823	-0.889	12.183	-0.300	-0.300	0.000	0.000	0.000	0.000
14	A	277	PRO	0	-0.040	-0.022	8.881	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	278	PRO	0	-0.008	0.018	10.712	0.102	0.102	0.000	0.000	0.000	0.000
16	A	279	HIS	0	0.025	0.001	9.559	-0.273	-0.273	0.000	0.000	0.000	0.000
17	A	280	VAL	0	0.012	0.010	6.557	0.100	0.100	0.000	0.000	0.000	0.000
18	A	281	LEU	0	0.027	0.014	8.299	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	282	ILE	0	0.056	0.025	7.086	-0.113	-0.113	0.000	0.000	0.000	0.000
20	A	283	SER	0	-0.039	-0.028	9.836	0.073	0.073	0.000	0.000	0.000	0.000
21	A	284	ARG	1	0.974	0.982	13.529	0.157	0.157	0.000	0.000	0.000	0.000
22	A	285	PRO	0	-0.005	-0.010	12.826	0.004	0.004	0.000	0.000	0.000	0.000
23	A	286	SER	0	-0.031	-0.036	10.815	-0.138	-0.138	0.000	0.000	0.000	0.000
24	A	287	ALA	0	0.027	0.013	12.631	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	288	PRO	0	-0.036	-0.010	16.232	0.037	0.037	0.000	0.000	0.000	0.000
26	A	289	PHE	0	-0.050	-0.033	13.235	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	290	THR	0	0.002	-0.004	14.777	0.043	0.043	0.000	0.000	0.000	0.000
28	A	291	GLU	-1	-0.763	-0.857	12.838	0.324	0.324	0.000	0.000	0.000	0.000
29	A	292	ALA	0	0.028	0.025	11.397	0.198	0.198	0.000	0.000	0.000	0.000
30	A	293	SER	0	-0.019	-0.004	9.823	0.104	0.104	0.000	0.000	0.000	0.000
31	A	294	MET	0	0.049	0.037	4.357	-0.575	-0.398	-0.001	-0.006	-0.170	0.000
32	A	295	MET	0	0.037	0.009	3.195	-1.628	0.259	0.519	-0.500	-1.905	0.005
33	A	296	MET	0	-0.001	0.017	4.286	-0.771	-0.502	0.000	-0.030	-0.239	0.000
34	A	297	SER	0	-0.004	-0.004	6.121	-0.597	-0.597	0.000	0.000	0.000	0.000
35	A	298	LEU	0	0.002	0.007	2.197	-5.065	-1.477	2.247	-1.350	-4.485	0.009
36	A	299	THR	0	-0.011	-0.058	1.813	0.182	-12.984	35.119	-15.092	-6.862	-0.004
37	A	300	LYS	1	0.898	0.959	2.553	15.935	-0.076	-0.317	17.178	-0.850	-0.011
38	A	301	LEU	0	-0.048	-0.036	2.885	-0.131	1.053	0.149	-0.275	-1.058	0.001
39	A	302	ALA	0	0.030	0.020	2.017	1.632	-3.717	12.207	-3.011	-3.846	0.000
40	A	303	ASP	-1	-0.873	-0.947	3.636	-0.574	-0.330	0.026	0.016	-0.287	0.000
41	A	304	LYS	1	0.903	0.950	5.435	1.892	1.892	0.000	0.000	0.000	0.000
42	A	305	GLU	-1	-0.879	-0.936	1.639	-36.109	-40.505	17.777	-8.326	-5.054	-0.093
43	A	306	LEU	0	0.036	0.018	4.922	0.896	0.896	0.000	0.000	0.000	0.000
44	A	307	VAL	0	0.044	0.035	8.213	0.426	0.426	0.000	0.000	0.000	0.000
45	A	308	HIS	0	-0.039	-0.035	8.846	0.428	0.428	0.000	0.000	0.000	0.000
46	A	309	MET	0	-0.021	0.018	6.938	0.310	0.310	0.000	0.000	0.000	0.000
47	A	310	ILE	0	0.060	0.038	9.906	0.231	0.231	0.000	0.000	0.000	0.000
48	A	311	SER	0	-0.055	-0.043	13.306	0.134	0.134	0.000	0.000	0.000	0.000
49	A	312	TRP	0	-0.044	-0.017	11.808	0.093	0.093	0.000	0.000	0.000	0.000
50	A	313	ALA	0	0.059	0.016	13.669	0.082	0.082	0.000	0.000	0.000	0.000
51	A	314	LYS	1	0.927	0.966	15.388	0.393	0.393	0.000	0.000	0.000	0.000
52	A	315	LYS	1	0.911	0.961	16.299	0.443	0.443	0.000	0.000	0.000	0.000
53	A	316	ILE	0	-0.004	0.018	15.428	0.034	0.034	0.000	0.000	0.000	0.000
54	A	317	PRO	0	-0.031	-0.029	19.424	0.007	0.007	0.000	0.000	0.000	0.000
55	A	318	GLY	0	0.064	0.027	23.235	0.010	0.010	0.000	0.000	0.000	0.000
56	A	319	PHE	0	-0.003	0.013	17.948	0.005	0.005	0.000	0.000	0.000	0.000
57	A	320	VAL	0	-0.010	-0.017	21.345	0.004	0.004	0.000	0.000	0.000	0.000
58	A	321	GLU	-1	-0.990	-0.986	23.044	-0.103	-0.103	0.000	0.000	0.000	0.000
59	A	322	LEU	0	-0.036	-0.001	21.678	0.013	0.013	0.000	0.000	0.000	0.000
60	A	323	SER	0	0.022	0.011	25.455	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	324	LEU	0	0.040	0.004	21.541	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	325	PHE	0	-0.031	-0.006	21.357	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	326	ASP	-1	-0.739	-0.862	21.094	-0.091	-0.091	0.000	0.000	0.000	0.000
64	A	327	GLN	0	-0.072	-0.047	19.671	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	328	VAL	0	0.061	0.029	16.389	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	329	ARG	1	0.908	0.964	16.048	0.081	0.081	0.000	0.000	0.000	0.000
67	A	330	LEU	0	-0.051	-0.030	16.560	0.014	0.014	0.000	0.000	0.000	0.000
68	A	331	LEU	0	0.002	-0.023	13.387	0.008	0.008	0.000	0.000	0.000	0.000
69	A	332	GLU	-1	-0.873	-0.907	11.928	0.095	0.095	0.000	0.000	0.000	0.000
70	A	333	SER	0	-0.013	-0.009	11.496	0.083	0.083	0.000	0.000	0.000	0.000
71	A	334	CYS	0	-0.051	-0.006	11.176	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	335	TRP	0	0.028	0.006	3.720	-0.761	-0.053	0.003	-0.070	-0.642	0.000
73	A	336	MET	0	0.029	0.028	2.106	-3.512	-2.083	4.955	-1.313	-5.072	-0.002
74	A	337	GLU	-1	-0.803	-0.920	4.739	-0.221	-0.032	-0.001	-0.005	-0.183	0.000
75	A	338	VAL	0	-0.038	-0.013	6.236	0.124	0.124	0.000	0.000	0.000	0.000
76	A	339	LEU	0	-0.005	0.015	2.555	-2.997	-0.877	4.898	-1.867	-5.150	0.010
77	A	340	MET	0	-0.011	0.005	2.165	-2.661	0.515	3.190	-1.511	-4.856	-0.011
78	A	341	MET	0	-0.037	-0.011	3.366	0.690	0.613	0.008	0.219	-0.150	0.000
79	A	342	GLY	0	0.011	-0.002	5.522	-0.045	-0.045	0.000	0.000	0.000	0.000
80	A	343	LEU	0	0.003	0.006	2.778	-1.830	-0.245	0.217	-0.476	-1.327	0.002
81	A	344	MET	0	-0.024	-0.033	4.776	-0.517	-0.402	-0.001	-0.009	-0.105	0.000
82	A	345	TRP	0	-0.011	-0.006	7.609	-0.097	-0.097	0.000	0.000	0.000	0.000
83	A	346	ARG	1	0.860	0.943	2.894	-2.175	-1.146	0.111	-0.423	-0.716	0.004
84	A	347	SER	0	-0.017	0.001	7.866	0.009	0.009	0.000	0.000	0.000	0.000
85	A	348	ILE	0	-0.046	-0.005	10.417	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	349	ASP	-1	-0.917	-0.957	12.925	0.348	0.348	0.000	0.000	0.000	0.000
87	A	350	HIS	0	-0.064	-0.038	13.945	-0.046	-0.046	0.000	0.000	0.000	0.000
88	A	351	PRO	0	-0.002	-0.002	13.861	0.156	0.156	0.000	0.000	0.000	0.000
89	A	352	GLY	0	-0.006	-0.004	12.899	-0.059	-0.059	0.000	0.000	0.000	0.000
90	A	353	LYS	1	0.943	0.965	10.991	-0.729	-0.729	0.000	0.000	0.000	0.000
91	A	354	LEU	0	0.033	0.018	4.894	-0.086	0.037	-0.001	-0.002	-0.121	0.000
92	A	355	ILE	0	-0.004	-0.001	8.323	0.086	0.086	0.000	0.000	0.000	0.000
93	A	356	PHE	0	0.038	0.017	2.273	-4.355	-0.631	1.690	-1.300	-4.114	0.011
94	A	357	ALA	0	0.025	0.000	4.905	-1.321	-1.233	-0.001	-0.006	-0.082	0.000
95	A	358	PRO	0	-0.063	-0.039	7.363	0.355	0.355	0.000	0.000	0.000	0.000
96	A	359	ASP	-1	-0.956	-0.970	10.334	0.070	0.070	0.000	0.000	0.000	0.000
97	A	360	LEU	0	-0.041	-0.015	6.522	-0.089	-0.089	0.000	0.000	0.000	0.000
98	A	361	VAL	0	-0.016	-0.014	8.875	0.309	0.309	0.000	0.000	0.000	0.000
99	A	362	LEU	0	0.011	0.021	5.964	0.049	0.049	0.000	0.000	0.000	0.000
100	A	363	ASP	-1	-0.910	-0.968	9.393	1.429	1.429	0.000	0.000	0.000	0.000
101	A	364	ARG	1	0.911	0.951	8.961	-0.806	-0.806	0.000	0.000	0.000	0.000
102	A	365	ASP	-1	-0.892	-0.952	9.453	1.131	1.131	0.000	0.000	0.000	0.000
103	A	366	GLU	-1	-0.849	-0.920	9.418	1.301	1.301	0.000	0.000	0.000	0.000
104	A	367	GLY	0	-0.026	-0.017	6.805	0.254	0.254	0.000	0.000	0.000	0.000
105	A	368	LYS	1	0.838	0.908	7.573	-1.069	-1.069	0.000	0.000	0.000	0.000
106	A	369	CYS	0	-0.050	-0.010	9.468	-0.270	-0.270	0.000	0.000	0.000	0.000
107	A	370	VAL	0	0.018	0.009	5.983	-0.240	-0.240	0.000	0.000	0.000	0.000
108	A	371	GLU	-1	-0.881	-0.941	8.120	-0.121	-0.121	0.000	0.000	0.000	0.000
109	A	372	GLY	0	0.000	-0.012	6.923	-0.583	-0.583	0.000	0.000	0.000	0.000
110	A	373	ILE	0	-0.005	0.000	2.398	-2.889	-1.552	2.630	-1.171	-2.797	0.011
111	A	374	LEU	0	-0.024	-0.006	5.221	1.196	1.275	-0.001	-0.002	-0.076	0.000
112	A	375	GLU	-1	-0.938	-0.964	7.512	-0.566	-0.566	0.000	0.000	0.000	0.000
113	A	376	ILE	0	0.013	0.005	2.028	-1.852	-1.077	3.532	-1.087	-3.220	0.002
114	A	377	PHE	0	0.009	-0.017	2.279	-2.820	-0.779	2.627	-1.837	-2.831	0.025
115	A	378	ASP	-1	-0.817	-0.910	5.177	0.644	0.694	-0.001	-0.001	-0.048	0.000
116	A	379	MET	0	-0.047	0.000	7.082	-0.380	-0.380	0.000	0.000	0.000	0.000
117	A	380	LEU	0	0.029	0.036	3.018	-1.507	-0.324	0.214	-0.438	-0.959	0.003
118	A	381	LEU	0	0.010	0.047	7.155	-0.411	-0.411	0.000	0.000	0.000	0.000
119	A	382	ALA	0	-0.010	0.005	9.612	-0.250	-0.250	0.000	0.000	0.000	0.000
120	A	383	THR	0	-0.053	-0.063	10.223	-0.207	-0.207	0.000	0.000	0.000	0.000
121	A	384	THR	0	-0.022	-0.053	9.609	-0.093	-0.093	0.000	0.000	0.000	0.000
122	A	385	SER	0	-0.025	-0.028	11.668	-0.107	-0.107	0.000	0.000	0.000	0.000
123	A	386	ARG	1	0.944	1.003	15.018	-0.337	-0.337	0.000	0.000	0.000	0.000
124	A	387	PHE	0	0.040	-0.002	10.966	-0.081	-0.081	0.000	0.000	0.000	0.000
125	A	388	ARG	1	0.905	0.965	14.585	-0.704	-0.704	0.000	0.000	0.000	0.000
126	A	389	GLU	-1	-0.964	-0.982	17.007	0.280	0.280	0.000	0.000	0.000	0.000
127	A	390	LEU	0	-0.082	-0.027	17.998	-0.045	-0.045	0.000	0.000	0.000	0.000
128	A	391	LYS	1	0.979	0.998	19.438	-0.241	-0.241	0.000	0.000	0.000	0.000
129	A	392	LEU	0	-0.022	0.011	13.563	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	393	GLN	0	-0.039	-0.043	17.686	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	394	HIS	0	0.076	0.029	15.551	0.012	0.012	0.000	0.000	0.000	0.000
132	A	395	LYS	1	0.953	0.971	17.204	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	396	GLU	-1	-0.735	-0.853	18.322	0.117	0.117	0.000	0.000	0.000	0.000
134	A	397	TYR	0	0.052	0.027	9.858	0.017	0.017	0.000	0.000	0.000	0.000
135	A	398	LEU	0	-0.021	0.001	14.134	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	399	CYS	0	-0.039	-0.015	15.769	-0.030	-0.030	0.000	0.000	0.000	0.000
137	A	400	VAL	0	0.033	0.011	12.634	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	401	LYS	1	0.840	0.895	9.514	0.225	0.225	0.000	0.000	0.000	0.000
139	A	402	ALA	0	0.013	0.007	12.431	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	403	MET	0	-0.028	-0.026	15.402	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	404	ILE	0	-0.028	0.001	9.844	0.001	0.001	0.000	0.000	0.000	0.000
142	A	405	LEU	0	0.026	0.007	13.295	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	406	LEU	0	-0.033	-0.020	14.107	0.001	0.001	0.000	0.000	0.000	0.000
144	A	407	ASN	0	-0.009	-0.003	16.553	0.002	0.002	0.000	0.000	0.000	0.000
145	A	408	SER	0	-0.048	-0.008	13.873	0.001	0.001	0.000	0.000	0.000	0.000
146	A	409	SER	0	-0.007	0.002	15.425	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	410	MET	0	0.020	0.000	18.192	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	411	TYR	0	0.036	0.009	19.547	0.001	0.001	0.000	0.000	0.000	0.000
149	A	412	PRO	0	0.049	0.029	20.712	0.003	0.003	0.000	0.000	0.000	0.000
150	A	413	LEU	0	-0.026	0.007	22.571	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	414	VAL	0	-0.004	-0.001	25.262	0.005	0.005	0.000	0.000	0.000	0.000
152	A	415	THR	0	-0.009	-0.003	27.843	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	416	ALA	0	-0.060	-0.040	25.961	0.001	0.001	0.000	0.000	0.000	0.000
154	A	417	THR	0	0.021	0.023	25.853	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	418	GLN	0	-0.015	-0.013	26.509	0.006	0.006	0.000	0.000	0.000	0.000
156	A	419	ASP	-1	-0.809	-0.894	28.158	-0.083	-0.083	0.000	0.000	0.000	0.000
157	A	420	ALA	0	0.006	-0.003	30.329	0.001	0.001	0.000	0.000	0.000	0.000
158	A	421	ASP	-1	-0.870	-0.919	31.869	-0.075	-0.075	0.000	0.000	0.000	0.000
159	A	422	SER	0	-0.008	-0.046	26.188	0.000	0.000	0.000	0.000	0.000	0.000
160	A	423	SER	0	0.034	0.004	27.028	0.000	0.000	0.000	0.000	0.000	0.000
161	A	424	ARG	1	0.822	0.898	27.958	0.064	0.064	0.000	0.000	0.000	0.000
162	A	425	LYS	1	0.874	0.947	27.652	0.092	0.092	0.000	0.000	0.000	0.000
163	A	426	LEU	0	0.057	0.033	20.871	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	427	ALA	0	0.021	0.011	24.243	0.003	0.003	0.000	0.000	0.000	0.000
165	A	428	HIS	0	-0.046	-0.027	26.253	0.006	0.006	0.000	0.000	0.000	0.000
166	A	429	LEU	0	0.021	0.007	22.178	0.004	0.004	0.000	0.000	0.000	0.000
167	A	430	LEU	0	-0.006	0.007	19.616	0.003	0.003	0.000	0.000	0.000	0.000
168	A	431	ASN	0	-0.003	-0.013	22.738	0.013	0.013	0.000	0.000	0.000	0.000
169	A	432	ALA	0	0.002	0.015	24.608	0.007	0.007	0.000	0.000	0.000	0.000
170	A	433	VAL	0	-0.012	-0.011	18.764	0.006	0.006	0.000	0.000	0.000	0.000
171	A	434	THR	0	0.009	0.007	22.118	0.015	0.015	0.000	0.000	0.000	0.000
172	A	435	ASP	-1	-0.888	-0.933	23.198	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	436	ALA	0	-0.064	-0.030	22.679	0.006	0.006	0.000	0.000	0.000	0.000
174	A	437	LEU	0	0.029	0.010	19.347	0.010	0.010	0.000	0.000	0.000	0.000
175	A	438	VAL	0	0.008	-0.006	22.567	0.012	0.012	0.000	0.000	0.000	0.000
176	A	439	TRP	0	-0.030	-0.016	25.486	0.006	0.006	0.000	0.000	0.000	0.000
177	A	440	VAL	0	-0.074	-0.049	21.842	0.004	0.004	0.000	0.000	0.000	0.000
178	A	441	ILE	0	-0.025	-0.016	22.480	0.009	0.009	0.000	0.000	0.000	0.000
179	A	442	ALA	0	0.052	0.040	25.655	0.005	0.005	0.000	0.000	0.000	0.000
180	A	443	LYS	1	0.821	0.933	26.058	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	444	SER	0	-0.034	-0.025	26.693	0.003	0.003	0.000	0.000	0.000	0.000
182	A	445	GLY	0	-0.007	0.000	28.599	0.004	0.004	0.000	0.000	0.000	0.000
183	A	446	ILE	0	-0.048	0.000	27.570	0.001	0.001	0.000	0.000	0.000	0.000
184	A	447	SER	0	0.035	0.014	31.727	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	448	SER	0	0.102	0.018	32.063	0.002	0.002	0.000	0.000	0.000	0.000
186	A	449	GLN	0	0.002	0.010	32.038	0.003	0.003	0.000	0.000	0.000	0.000
187	A	450	GLN	0	0.068	0.024	29.518	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	451	GLN	0	-0.042	-0.025	27.918	0.003	0.003	0.000	0.000	0.000	0.000
189	A	452	SER	0	0.030	0.019	26.950	0.000	0.000	0.000	0.000	0.000	0.000
190	A	453	MET	0	-0.019	-0.005	26.690	0.000	0.000	0.000	0.000	0.000	0.000
191	A	454	ARG	1	0.755	0.856	20.939	-0.140	-0.140	0.000	0.000	0.000	0.000
192	A	455	LEU	0	0.051	0.031	22.291	0.009	0.009	0.000	0.000	0.000	0.000
193	A	456	ALA	0	0.022	0.000	21.935	0.002	0.002	0.000	0.000	0.000	0.000
194	A	457	ASN	0	-0.037	-0.036	21.211	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	458	LEU	0	-0.011	-0.004	17.704	0.020	0.020	0.000	0.000	0.000	0.000
196	A	459	LEU	0	0.002	-0.003	17.039	0.008	0.008	0.000	0.000	0.000	0.000
197	A	460	MET	0	-0.024	-0.008	18.011	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	461	LEU	0	0.002	0.000	14.278	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	462	LEU	0	0.031	0.026	13.330	0.012	0.012	0.000	0.000	0.000	0.000
200	A	463	SER	0	0.003	0.006	13.298	-0.045	-0.045	0.000	0.000	0.000	0.000
201	A	464	HIS	0	-0.021	-0.013	12.838	-0.057	-0.057	0.000	0.000	0.000	0.000
202	A	465	VAL	0	0.002	-0.002	7.981	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	466	ARG	1	0.904	0.964	8.713	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	467	HIS	0	-0.033	-0.019	9.675	-0.129	-0.129	0.000	0.000	0.000	0.000
205	A	468	ALA	0	0.057	0.004	6.238	-0.194	-0.194	0.000	0.000	0.000	0.000
206	A	469	SER	0	0.047	-0.004	5.141	-1.058	-0.870	-0.001	-0.005	-0.182	0.000
207	A	470	ASN	0	-0.021	-0.017	5.739	-0.155	-0.155	0.000	0.000	0.000	0.000
208	A	471	LYS	1	0.948	0.989	5.832	0.772	0.772	0.000	0.000	0.000	0.000
209	A	472	GLY	0	0.026	0.000	2.289	-2.434	-1.910	1.927	-1.300	-1.150	0.002
210	A	473	MET	0	0.022	0.021	2.940	0.465	0.836	0.629	0.891	-1.892	-0.008
211	A	474	GLU	-1	-0.940	-0.968	5.722	-0.533	-0.533	0.000	0.000	0.000	0.000
212	A	475	HIS	0	0.006	0.049	1.530	-22.991	-47.143	46.963	-16.280	-6.531	-0.066
213	A	476	LEU	0	0.079	0.003	2.049	0.814	-4.892	26.750	-10.409	-10.635	0.012
214	A	477	LEU	0	-0.044	-0.018	2.626	16.715	-2.248	0.554	19.183	-0.774	-0.005
215	A	478	ASN	0	-0.030	0.000	5.322	0.496	0.496	0.000	0.000	0.000	0.000
216	A	479	MET	0	-0.006	0.025	3.202	-1.444	-0.245	0.159	-0.401	-0.956	0.003
217	A	480	LYS	1	0.896	0.917	5.988	-0.089	-0.089	0.000	0.000	0.000	0.000
218	A	481	CYS	0	-0.037	-0.001	8.171	-0.080	-0.080	0.000	0.000	0.000	0.000
219	A	482	LYS	1	0.912	0.933	9.853	-0.063	-0.063	0.000	0.000	0.000	0.000
220	A	483	ASN	0	0.051	0.012	9.911	0.086	0.086	0.000	0.000	0.000	0.000
221	A	484	VAL	0	-0.023	-0.001	7.501	-0.056	-0.056	0.000	0.000	0.000	0.000
222	A	485	VAL	0	0.025	0.006	4.253	-0.430	-0.198	-0.001	-0.015	-0.216	0.000
223	A	486	PRO	0	-0.018	0.014	4.228	0.319	0.460	0.000	-0.027	-0.114	0.000
224	A	487	VAL	0	0.030	0.002	2.391	-0.875	-0.713	1.828	-0.391	-1.598	-0.004
225	A	488	TYR	0	-0.087	-0.059	4.695	-0.207	-0.080	-0.001	-0.008	-0.119	0.000
226	A	489	ASP	-1	-0.864	-0.944	6.999	0.016	0.016	0.000	0.000	0.000	0.000
227	A	490	LEU	0	0.019	0.011	6.649	-0.075	-0.075	0.000	0.000	0.000	0.000
228	A	491	LEU	0	-0.014	-0.006	7.398	-0.091	-0.091	0.000	0.000	0.000	0.000
229	A	492	LEU	0	0.006	-0.011	9.142	-0.027	-0.027	0.000	0.000	0.000	0.000
230	A	493	GLU	-1	-0.973	-0.979	11.910	-0.291	-0.291	0.000	0.000	0.000	0.000
231	A	494	MET	0	-0.087	-0.044	8.157	-0.032	-0.032	0.000	0.000	0.000	0.000
232	A	495	LEU	0	-0.071	-0.029	12.332	0.011	0.011	0.000	0.000	0.000	0.000
233	A	496	ASN	0	-0.072	-0.027	15.017	0.033	0.033	0.000	0.000	0.000	0.000
234	A	497	ALA	-1	-1.008	-0.983	16.554	-0.271	-0.271	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #235(A:1:3AS)