FMO DATABASE

FMODB ID: P4VNP

Calculation Name: 2QTU-B-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: B

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	-3046927.224919
FMO2-HF: Nuclear repulsion	2950111.683848
FMO2-HF: Total energy	-96815.541071
FMO2-MP2: Total energy	-97086.939774

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.
-55.926	-121.636	177.879	-28.051	-84.120	0.115

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

Summations of interaction energy for fragment #235(B: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.
-55.926	-121.636	177.879	-28.051	-84.12	-0.115

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.114 / q_NPA : -0.059

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	B	264	SER	1	0.855	0.913	27.932	0.078	0.078	0.000	0.000	0.000	0.000
2	B	265	PRO	0	0.119	0.056	26.233	-0.009	-0.009	0.000	0.000	0.000	0.000
3	B	266	GLU	-1	-0.879	-0.934	25.680	-0.051	-0.051	0.000	0.000	0.000	0.000
4	B	267	GLN	0	0.072	0.018	26.081	-0.010	-0.010	0.000	0.000	0.000	0.000
5	B	268	LEU	0	-0.031	-0.002	22.055	-0.012	-0.012	0.000	0.000	0.000	0.000
6	B	269	VAL	0	0.041	0.014	20.957	-0.014	-0.014	0.000	0.000	0.000	0.000
7	B	270	LEU	0	0.014	0.008	20.836	-0.011	-0.011	0.000	0.000	0.000	0.000
8	B	271	THR	0	-0.016	-0.010	21.040	-0.015	-0.015	0.000	0.000	0.000	0.000
9	B	272	LEU	0	-0.042	-0.030	16.879	-0.025	-0.025	0.000	0.000	0.000	0.000
10	B	273	LEU	0	-0.025	-0.012	16.730	-0.027	-0.027	0.000	0.000	0.000	0.000
11	B	274	GLU	-1	-0.914	-0.958	17.030	-0.248	-0.248	0.000	0.000	0.000	0.000
12	B	275	ALA	0	-0.103	-0.038	16.359	-0.041	-0.041	0.000	0.000	0.000	0.000
13	B	276	GLU	-1	-0.826	-0.896	12.130	-0.426	-0.426	0.000	0.000	0.000	0.000
14	B	277	PRO	0	-0.038	-0.019	8.998	-0.028	-0.028	0.000	0.000	0.000	0.000
15	B	278	PRO	0	-0.002	0.021	10.729	0.101	0.101	0.000	0.000	0.000	0.000
16	B	279	HIS	0	0.023	-0.002	9.592	-0.321	-0.321	0.000	0.000	0.000	0.000
17	B	280	VAL	0	0.007	0.002	6.498	0.105	0.105	0.000	0.000	0.000	0.000
18	B	281	LEU	0	0.041	0.023	8.115	-0.161	-0.161	0.000	0.000	0.000	0.000
19	B	282	ILE	0	0.011	0.015	6.770	0.010	0.010	0.000	0.000	0.000	0.000
20	B	283	SER	0	-0.043	-0.028	9.548	0.168	0.168	0.000	0.000	0.000	0.000
21	B	284	ARG	1	0.774	0.855	10.856	0.001	0.001	0.000	0.000	0.000	0.000
22	B	285	PRO	0	0.038	0.034	13.415	0.088	0.088	0.000	0.000	0.000	0.000
23	B	286	SER	0	0.006	-0.011	15.219	-0.018	-0.018	0.000	0.000	0.000	0.000
24	B	287	ALA	0	-0.023	0.001	15.370	-0.027	-0.027	0.000	0.000	0.000	0.000
25	B	288	PRO	0	0.014	-0.016	17.166	0.021	0.021	0.000	0.000	0.000	0.000
26	B	289	PHE	0	0.005	0.016	16.631	0.007	0.007	0.000	0.000	0.000	0.000
27	B	290	THR	0	-0.020	-0.010	17.533	0.057	0.057	0.000	0.000	0.000	0.000
28	B	291	GLU	-1	-0.793	-0.899	11.527	0.308	0.308	0.000	0.000	0.000	0.000
29	B	292	ALA	0	0.032	0.034	12.716	-0.063	-0.063	0.000	0.000	0.000	0.000
30	B	293	SER	0	0.061	0.031	8.561	-0.037	-0.037	0.000	0.000	0.000	0.000
31	B	294	MET	0	0.109	0.067	4.766	-0.468	-0.320	-0.001	-0.002	-0.145	0.000
32	B	295	MET	0	0.026	0.015	2.732	-2.206	-0.429	3.097	-1.031	-3.843	0.011
33	B	296	MET	0	-0.047	0.006	4.031	-0.623	-0.207	0.002	-0.098	-0.321	0.000
34	B	297	SER	0	0.010	-0.029	6.095	-0.515	-0.515	0.000	0.000	0.000	0.000
35	B	298	LEU	0	0.016	0.007	2.049	-5.351	-2.201	4.066	-1.866	-5.350	0.012
36	B	299	THR	0	0.004	-0.058	1.781	2.009	-19.644	51.966	-22.032	-8.281	-0.003
37	B	300	LYS	1	0.943	0.983	2.441	23.798	-0.153	-0.520	25.640	-1.170	-0.019
38	B	301	LEU	0	-0.074	-0.037	2.904	-0.016	1.122	0.123	-0.243	-1.018	0.001
39	B	302	ALA	0	0.039	0.016	2.049	1.490	-3.228	11.395	-2.869	-3.807	0.000
40	B	303	ASP	-1	-0.884	-0.945	3.716	-0.302	-0.057	0.022	-0.008	-0.259	0.000
41	B	304	LYS	1	0.916	0.953	5.507	1.994	1.994	0.000	0.000	0.000	0.000
42	B	305	GLU	-1	-0.854	-0.920	1.646	-37.727	-41.211	17.392	-8.737	-5.170	-0.095
43	B	306	LEU	0	0.018	0.007	5.544	0.883	0.883	0.000	0.000	0.000	0.000
44	B	307	VAL	0	0.033	0.032	8.347	0.419	0.419	0.000	0.000	0.000	0.000
45	B	308	HIS	0	-0.035	-0.033	8.929	0.429	0.429	0.000	0.000	0.000	0.000
46	B	309	MET	0	-0.042	0.021	7.173	0.325	0.325	0.000	0.000	0.000	0.000
47	B	310	ILE	0	0.062	0.037	10.046	0.224	0.224	0.000	0.000	0.000	0.000
48	B	311	SER	0	-0.044	-0.037	13.456	0.132	0.132	0.000	0.000	0.000	0.000
49	B	312	TRP	0	-0.043	-0.015	11.915	0.094	0.094	0.000	0.000	0.000	0.000
50	B	313	ALA	0	0.054	0.015	13.802	0.082	0.082	0.000	0.000	0.000	0.000
51	B	314	LYS	1	0.923	0.966	15.542	0.396	0.396	0.000	0.000	0.000	0.000
52	B	315	LYS	1	0.923	0.970	16.343	0.486	0.486	0.000	0.000	0.000	0.000
53	B	316	ILE	0	-0.012	0.010	15.616	0.033	0.033	0.000	0.000	0.000	0.000
54	B	317	PRO	0	-0.017	-0.020	19.643	0.011	0.011	0.000	0.000	0.000	0.000
55	B	318	GLY	0	0.050	0.017	23.453	0.009	0.009	0.000	0.000	0.000	0.000
56	B	319	PHE	0	-0.007	0.004	17.917	0.007	0.007	0.000	0.000	0.000	0.000
57	B	320	VAL	0	0.024	-0.008	21.439	0.006	0.006	0.000	0.000	0.000	0.000
58	B	321	GLU	-1	-1.006	-0.988	23.282	-0.106	-0.106	0.000	0.000	0.000	0.000
59	B	322	LEU	0	-0.038	-0.005	21.888	0.016	0.016	0.000	0.000	0.000	0.000
60	B	323	SER	0	0.017	0.010	25.727	-0.005	-0.005	0.000	0.000	0.000	0.000
61	B	324	LEU	0	0.070	0.020	21.775	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	325	PHE	0	0.008	-0.002	21.434	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	326	ASP	-1	-0.697	-0.843	21.166	-0.063	-0.063	0.000	0.000	0.000	0.000
64	B	327	GLN	0	-0.080	-0.044	19.718	-0.022	-0.022	0.000	0.000	0.000	0.000
65	B	328	VAL	0	0.056	0.026	16.343	-0.019	-0.019	0.000	0.000	0.000	0.000
66	B	329	ARG	1	0.798	0.936	16.049	0.062	0.062	0.000	0.000	0.000	0.000
67	B	330	LEU	0	-0.054	-0.024	16.377	0.018	0.018	0.000	0.000	0.000	0.000
68	B	331	LEU	0	0.016	-0.006	13.307	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	332	GLU	-1	-0.852	-0.917	11.706	0.128	0.128	0.000	0.000	0.000	0.000
70	B	333	SER	0	-0.075	-0.035	11.564	0.101	0.101	0.000	0.000	0.000	0.000
71	B	334	CYS	0	-0.055	-0.016	11.062	-0.024	-0.024	0.000	0.000	0.000	0.000
72	B	335	TRP	0	0.031	0.005	3.786	-0.757	-0.115	0.002	-0.053	-0.591	0.000
73	B	336	MET	0	0.035	0.031	2.061	-3.212	-2.557	6.099	-1.287	-5.468	-0.001
74	B	337	GLU	-1	-0.813	-0.929	4.754	-0.393	-0.247	-0.001	-0.006	-0.139	0.000
75	B	338	VAL	0	-0.040	-0.016	6.384	0.084	0.084	0.000	0.000	0.000	0.000
76	B	339	LEU	0	0.007	0.012	2.770	-2.991	-0.291	2.238	-1.295	-3.642	0.008
77	B	340	MET	0	-0.027	-0.002	2.299	-2.763	0.796	2.373	-1.395	-4.537	-0.010
78	B	341	MET	0	-0.038	-0.016	3.358	0.745	0.679	0.011	0.213	-0.158	0.000
79	B	342	GLY	0	-0.003	-0.006	5.562	0.001	0.001	0.000	0.000	0.000	0.000
80	B	343	LEU	0	-0.007	0.005	2.935	-1.697	-0.230	0.131	-0.423	-1.175	0.002
81	B	344	MET	0	-0.020	-0.023	4.924	-0.482	-0.385	-0.001	-0.007	-0.090	0.000
82	B	345	TRP	0	0.005	0.002	7.784	-0.085	-0.085	0.000	0.000	0.000	0.000
83	B	346	ARG	1	0.887	0.955	2.956	-1.316	-0.372	0.095	-0.371	-0.667	0.003
84	B	347	SER	0	-0.031	-0.014	7.969	0.025	0.025	0.000	0.000	0.000	0.000
85	B	348	ILE	0	-0.038	0.002	10.585	-0.010	-0.010	0.000	0.000	0.000	0.000
86	B	349	ASP	-1	-0.911	-0.953	13.007	0.254	0.254	0.000	0.000	0.000	0.000
87	B	350	HIS	0	-0.066	-0.036	14.091	-0.032	-0.032	0.000	0.000	0.000	0.000
88	B	351	PRO	0	-0.002	-0.003	13.906	0.146	0.146	0.000	0.000	0.000	0.000
89	B	352	GLY	0	0.003	0.000	12.877	-0.049	-0.049	0.000	0.000	0.000	0.000
90	B	353	LYS	1	0.948	0.970	10.963	-0.634	-0.634	0.000	0.000	0.000	0.000
91	B	354	LEU	0	0.012	0.007	4.888	-0.078	0.052	-0.001	-0.002	-0.127	0.000
92	B	355	ILE	0	0.004	0.003	8.429	0.033	0.033	0.000	0.000	0.000	0.000
93	B	356	PHE	0	0.031	0.010	2.256	-4.409	-0.518	1.659	-1.379	-4.171	0.011
94	B	357	ALA	0	0.007	-0.008	4.673	-1.604	-1.491	-0.001	-0.007	-0.106	0.000
95	B	358	PRO	0	-0.053	-0.038	7.202	0.393	0.393	0.000	0.000	0.000	0.000
96	B	359	ASP	-1	-0.905	-0.942	10.208	-0.096	-0.096	0.000	0.000	0.000	0.000
97	B	360	LEU	0	-0.074	-0.030	5.975	-0.058	-0.058	0.000	0.000	0.000	0.000
98	B	361	VAL	0	-0.016	-0.014	8.763	0.258	0.258	0.000	0.000	0.000	0.000
99	B	362	LEU	0	0.020	0.025	6.003	0.106	0.106	0.000	0.000	0.000	0.000
100	B	363	ASP	-1	-0.918	-0.966	9.668	1.179	1.179	0.000	0.000	0.000	0.000
101	B	364	ARG	1	0.880	0.926	9.022	-0.757	-0.757	0.000	0.000	0.000	0.000
102	B	365	ASP	-1	-0.915	-0.955	9.512	1.008	1.008	0.000	0.000	0.000	0.000
103	B	366	GLU	-1	-0.834	-0.916	9.516	1.167	1.167	0.000	0.000	0.000	0.000
104	B	367	GLY	0	-0.025	-0.021	6.776	0.231	0.231	0.000	0.000	0.000	0.000
105	B	368	LYS	1	0.853	0.918	7.611	-0.981	-0.981	0.000	0.000	0.000	0.000
106	B	369	CYS	0	-0.066	-0.014	9.438	-0.279	-0.279	0.000	0.000	0.000	0.000
107	B	370	VAL	0	0.004	0.000	5.570	-0.211	-0.211	0.000	0.000	0.000	0.000
108	B	371	GLU	-1	-0.871	-0.932	8.176	-0.159	-0.159	0.000	0.000	0.000	0.000
109	B	372	GLY	0	0.015	-0.008	6.684	-0.728	-0.728	0.000	0.000	0.000	0.000
110	B	373	ILE	0	-0.009	-0.010	2.405	-2.924	-1.394	2.437	-1.192	-2.775	0.011
111	B	374	LEU	0	-0.015	-0.009	5.100	1.253	1.334	-0.001	-0.002	-0.079	0.000
112	B	375	GLU	-1	-0.920	-0.951	7.648	-0.318	-0.318	0.000	0.000	0.000	0.000
113	B	376	ILE	0	0.016	0.007	2.023	-1.688	-1.114	3.778	-1.071	-3.281	0.001
114	B	377	PHE	0	0.000	-0.017	2.352	-2.968	-0.986	2.713	-1.837	-2.858	0.026
115	B	378	ASP	-1	-0.793	-0.891	5.231	0.553	0.582	-0.001	-0.001	-0.028	0.000
116	B	379	MET	0	-0.047	-0.007	7.231	-0.338	-0.338	0.000	0.000	0.000	0.000
117	B	380	LEU	0	0.010	0.010	3.116	-1.332	-0.228	0.156	-0.390	-0.870	0.002
118	B	381	LEU	0	0.019	0.035	7.247	-0.354	-0.354	0.000	0.000	0.000	0.000
119	B	382	ALA	0	-0.002	0.011	9.658	-0.228	-0.228	0.000	0.000	0.000	0.000
120	B	383	THR	0	-0.027	-0.037	10.403	-0.174	-0.174	0.000	0.000	0.000	0.000
121	B	384	THR	0	-0.017	-0.037	9.694	-0.096	-0.096	0.000	0.000	0.000	0.000
122	B	385	SER	0	-0.046	-0.027	11.850	-0.095	-0.095	0.000	0.000	0.000	0.000
123	B	386	ARG	1	0.945	0.994	15.172	-0.261	-0.261	0.000	0.000	0.000	0.000
124	B	387	PHE	0	0.045	-0.001	11.118	-0.075	-0.075	0.000	0.000	0.000	0.000
125	B	388	ARG	1	0.880	0.951	14.711	-0.593	-0.593	0.000	0.000	0.000	0.000
126	B	389	GLU	-1	-0.967	-0.987	17.142	0.223	0.223	0.000	0.000	0.000	0.000
127	B	390	LEU	0	-0.069	-0.020	18.113	-0.037	-0.037	0.000	0.000	0.000	0.000
128	B	391	LYS	1	0.971	0.990	19.631	-0.173	-0.173	0.000	0.000	0.000	0.000
129	B	392	LEU	0	-0.007	0.018	13.656	-0.031	-0.031	0.000	0.000	0.000	0.000
130	B	393	GLN	0	-0.041	-0.040	17.791	-0.012	-0.012	0.000	0.000	0.000	0.000
131	B	394	HIS	0	0.066	0.028	15.722	0.003	0.003	0.000	0.000	0.000	0.000
132	B	395	LYS	1	0.960	0.969	17.261	-0.014	-0.014	0.000	0.000	0.000	0.000
133	B	396	GLU	-1	-0.765	-0.869	18.463	0.058	0.058	0.000	0.000	0.000	0.000
134	B	397	TYR	0	0.062	0.031	9.919	0.011	0.011	0.000	0.000	0.000	0.000
135	B	398	LEU	0	-0.023	0.005	14.140	-0.012	-0.012	0.000	0.000	0.000	0.000
136	B	399	CYS	0	-0.043	-0.016	15.774	-0.025	-0.025	0.000	0.000	0.000	0.000
137	B	400	VAL	0	0.034	0.011	12.700	-0.012	-0.012	0.000	0.000	0.000	0.000
138	B	401	LYS	1	0.834	0.899	9.440	0.362	0.362	0.000	0.000	0.000	0.000
139	B	402	ALA	0	0.026	0.012	12.460	-0.027	-0.027	0.000	0.000	0.000	0.000
140	B	403	MET	0	-0.036	-0.026	15.421	0.002	0.002	0.000	0.000	0.000	0.000
141	B	404	ILE	0	-0.016	0.005	9.905	0.005	0.005	0.000	0.000	0.000	0.000
142	B	405	LEU	0	0.033	0.013	13.244	0.000	0.000	0.000	0.000	0.000	0.000
143	B	406	LEU	0	-0.048	-0.030	14.070	0.015	0.015	0.000	0.000	0.000	0.000
144	B	407	ASN	0	-0.019	-0.012	16.521	0.014	0.014	0.000	0.000	0.000	0.000
145	B	408	SER	0	-0.055	-0.008	13.674	0.012	0.012	0.000	0.000	0.000	0.000
146	B	409	SER	0	0.021	0.012	15.332	0.008	0.008	0.000	0.000	0.000	0.000
147	B	410	MET	0	0.032	0.003	18.290	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	411	TYR	0	0.018	0.013	19.794	0.000	0.000	0.000	0.000	0.000	0.000
149	B	412	PRO	0	0.057	-0.006	20.960	0.002	0.002	0.000	0.000	0.000	0.000
150	B	413	LEU	0	-0.040	-0.013	23.227	-0.004	-0.004	0.000	0.000	0.000	0.000
151	B	414	VAL	0	-0.042	-0.011	25.402	0.002	0.002	0.000	0.000	0.000	0.000
152	B	415	THR	0	-0.001	-0.003	26.716	0.003	0.003	0.000	0.000	0.000	0.000
153	B	416	ALA	0	0.051	0.033	26.459	0.001	0.001	0.000	0.000	0.000	0.000
154	B	417	THR	0	-0.045	-0.027	28.580	-0.005	-0.005	0.000	0.000	0.000	0.000
155	B	418	GLN	0	-0.097	-0.041	31.581	0.003	0.003	0.000	0.000	0.000	0.000
156	B	419	ASP	-1	-0.753	-0.868	27.084	-0.041	-0.041	0.000	0.000	0.000	0.000
157	B	420	ALA	0	-0.018	-0.010	28.835	-0.003	-0.003	0.000	0.000	0.000	0.000
158	B	421	ASP	-1	-0.871	-0.934	30.769	-0.068	-0.068	0.000	0.000	0.000	0.000
159	B	422	SER	0	-0.051	-0.064	26.112	-0.010	-0.010	0.000	0.000	0.000	0.000
160	B	423	SER	0	-0.024	-0.011	27.158	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	424	ARG	1	0.956	0.971	27.877	0.053	0.053	0.000	0.000	0.000	0.000
162	B	425	LYS	1	0.877	0.945	27.667	0.086	0.086	0.000	0.000	0.000	0.000
163	B	426	LEU	0	0.071	0.039	20.922	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	427	ALA	0	0.017	0.006	24.263	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	428	HIS	0	-0.058	-0.030	26.295	0.006	0.006	0.000	0.000	0.000	0.000
166	B	429	LEU	0	0.041	0.015	22.124	0.003	0.003	0.000	0.000	0.000	0.000
167	B	430	LEU	0	-0.014	0.004	19.842	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	431	ASN	0	-0.002	-0.013	22.821	0.009	0.009	0.000	0.000	0.000	0.000
169	B	432	ALA	0	0.000	0.017	24.674	0.004	0.004	0.000	0.000	0.000	0.000
170	B	433	VAL	0	-0.003	-0.007	18.782	0.003	0.003	0.000	0.000	0.000	0.000
171	B	434	THR	0	0.007	0.006	22.171	0.010	0.010	0.000	0.000	0.000	0.000
172	B	435	ASP	-1	-0.903	-0.943	23.196	-0.030	-0.030	0.000	0.000	0.000	0.000
173	B	436	ALA	0	-0.063	-0.030	22.693	0.005	0.005	0.000	0.000	0.000	0.000
174	B	437	LEU	0	0.035	0.016	19.536	0.007	0.007	0.000	0.000	0.000	0.000
175	B	438	VAL	0	0.013	0.000	22.599	0.011	0.011	0.000	0.000	0.000	0.000
176	B	439	TRP	0	-0.008	-0.011	25.525	0.005	0.005	0.000	0.000	0.000	0.000
177	B	440	VAL	0	-0.066	-0.047	21.947	0.004	0.004	0.000	0.000	0.000	0.000
178	B	441	ILE	0	-0.026	-0.019	22.518	0.008	0.008	0.000	0.000	0.000	0.000
179	B	442	ALA	0	0.022	0.024	25.703	0.006	0.006	0.000	0.000	0.000	0.000
180	B	443	LYS	1	0.839	0.940	26.294	0.027	0.027	0.000	0.000	0.000	0.000
181	B	444	SER	0	-0.028	-0.017	26.734	0.002	0.002	0.000	0.000	0.000	0.000
182	B	445	GLY	0	-0.018	-0.007	28.619	0.004	0.004	0.000	0.000	0.000	0.000
183	B	446	ILE	0	-0.054	-0.009	27.621	0.001	0.001	0.000	0.000	0.000	0.000
184	B	447	SER	0	0.026	-0.008	31.814	-0.006	-0.006	0.000	0.000	0.000	0.000
185	B	448	SER	0	0.093	0.016	32.133	0.001	0.001	0.000	0.000	0.000	0.000
186	B	449	GLN	0	0.011	0.012	32.156	0.001	0.001	0.000	0.000	0.000	0.000
187	B	450	GLN	0	0.095	0.052	29.590	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	451	GLN	0	-0.033	-0.007	27.977	0.001	0.001	0.000	0.000	0.000	0.000
189	B	452	SER	0	0.029	0.016	27.001	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	453	MET	0	-0.024	-0.005	26.642	0.000	0.000	0.000	0.000	0.000	0.000
191	B	454	ARG	1	0.785	0.875	21.109	-0.085	-0.085	0.000	0.000	0.000	0.000
192	B	455	LEU	0	0.037	0.029	22.339	0.005	0.005	0.000	0.000	0.000	0.000
193	B	456	ALA	0	0.015	-0.009	21.941	0.000	0.000	0.000	0.000	0.000	0.000
194	B	457	ASN	0	-0.026	-0.027	21.324	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	458	LEU	0	-0.014	-0.006	17.720	0.015	0.015	0.000	0.000	0.000	0.000
196	B	459	LEU	0	-0.005	-0.007	17.097	0.002	0.002	0.000	0.000	0.000	0.000
197	B	460	MET	0	-0.017	-0.005	17.970	-0.011	-0.011	0.000	0.000	0.000	0.000
198	B	461	LEU	0	0.009	0.009	14.427	-0.005	-0.005	0.000	0.000	0.000	0.000
199	B	462	LEU	0	0.015	0.022	13.466	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	463	SER	0	-0.009	-0.001	13.332	-0.041	-0.041	0.000	0.000	0.000	0.000
201	B	464	HIS	0	-0.017	-0.013	12.936	-0.052	-0.052	0.000	0.000	0.000	0.000
202	B	465	VAL	0	0.020	0.007	8.061	-0.032	-0.032	0.000	0.000	0.000	0.000
203	B	466	ARG	1	0.910	0.974	8.841	-0.035	-0.035	0.000	0.000	0.000	0.000
204	B	467	HIS	0	-0.044	-0.026	9.674	-0.199	-0.199	0.000	0.000	0.000	0.000
205	B	468	ALA	0	0.056	0.011	6.290	-0.134	-0.134	0.000	0.000	0.000	0.000
206	B	469	SER	0	0.035	-0.009	5.369	-0.867	-0.867	0.000	0.000	0.000	0.000
207	B	470	ASN	0	-0.027	-0.021	5.802	-0.082	-0.082	0.000	0.000	0.000	0.000
208	B	471	LYS	1	0.974	0.997	6.022	0.737	0.737	0.000	0.000	0.000	0.000
209	B	472	GLY	0	0.023	-0.003	2.387	-2.307	-1.683	1.408	-1.003	-1.030	0.001
210	B	473	MET	0	0.020	0.013	2.964	0.762	1.419	0.467	0.520	-1.644	-0.008
211	B	474	GLU	-1	-0.946	-0.962	5.700	0.075	0.075	0.000	0.000	0.000	0.000
212	B	475	HIS	0	0.018	0.047	1.608	-23.053	-38.473	34.219	-12.465	-6.334	-0.071
213	B	476	LEU	0	0.081	0.015	2.067	0.610	-5.981	27.687	-9.788	-11.307	0.011
214	B	477	LEU	0	-0.053	-0.032	2.642	13.858	-3.098	0.621	17.234	-0.899	-0.004
215	B	478	ASN	0	-0.006	-0.008	5.569	0.128	0.128	0.000	0.000	0.000	0.000
216	B	479	MET	0	-0.033	-0.008	3.468	-0.631	-0.038	0.015	-0.189	-0.418	0.001
217	B	480	LYS	1	0.864	0.971	5.255	-0.831	-0.831	0.000	0.000	0.000	0.000
218	B	481	CYS	0	-0.001	0.018	6.637	-0.382	-0.382	0.000	0.000	0.000	0.000
219	B	482	LYS	1	0.803	0.887	8.728	-0.670	-0.670	0.000	0.000	0.000	0.000
220	B	483	ASN	0	0.001	-0.016	11.777	-0.039	-0.039	0.000	0.000	0.000	0.000
221	B	484	VAL	0	0.032	-0.009	10.509	0.123	0.123	0.000	0.000	0.000	0.000
222	B	485	VAL	0	0.009	-0.002	5.835	-0.075	-0.075	0.000	0.000	0.000	0.000
223	B	486	PRO	0	-0.080	-0.015	4.979	0.228	0.296	-0.001	-0.002	-0.065	0.000
224	B	487	VAL	0	0.090	0.032	2.159	0.012	-1.461	4.235	-0.585	-2.177	-0.005
225	B	488	TYR	0	-0.059	-0.029	4.499	-0.258	-0.116	0.000	-0.022	-0.120	0.000
226	B	489	ASP	-1	-0.800	-0.919	7.236	0.298	0.298	0.000	0.000	0.000	0.000
227	B	490	LEU	0	0.036	0.018	6.739	-0.081	-0.081	0.000	0.000	0.000	0.000
228	B	491	LEU	0	0.008	0.001	7.545	-0.138	-0.138	0.000	0.000	0.000	0.000
229	B	492	LEU	0	0.011	-0.004	9.277	-0.058	-0.058	0.000	0.000	0.000	0.000
230	B	493	GLU	-1	-0.989	-0.988	12.103	-0.172	-0.172	0.000	0.000	0.000	0.000
231	B	494	MET	0	-0.081	-0.037	8.151	-0.067	-0.067	0.000	0.000	0.000	0.000
232	B	495	LEU	0	-0.068	-0.026	12.321	-0.004	-0.004	0.000	0.000	0.000	0.000
233	B	496	ASN	0	-0.102	-0.045	15.012	0.019	0.019	0.000	0.000	0.000	0.000
234	B	497	ALA	-1	-0.997	-0.975	16.794	-0.249	-0.249	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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