FMO DATABASE

FMODB ID: PKJ3X

Calculation Name: 2I0G-A-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: I0G

PDB ID: 2I0G

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	-3040398.429905
FMO2-HF: Nuclear repulsion	2943933.725075
FMO2-HF: Total energy	-96464.704829
FMO2-MP2: Total energy	-96735.425413

3D Structure

Snapshot

Ligand structure

I0G

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.
-103.855	-88.455	82.866	-33.337	-64.929	0.105

Interactive mode: IFIE and PIEDA for fragment #235(A:1:I0G)

Summations of interaction energy for fragment #235(A:1:I0G)

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.
-103.855	-88.455	82.866	-33.337	-64.929	-0.105

Interaction energy analysis for fragmet #235(A:1:I0G)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.106 / q_NPA : -0.120

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	0.857	0.920	27.717	0.022	0.022	0.000	0.000	0.000	0.000
2	A	265	PRO	0	0.159	0.060	26.112	-0.003	-0.003	0.000	0.000	0.000	0.000
3	A	266	GLU	-1	-0.882	-0.934	25.438	0.013	0.013	0.000	0.000	0.000	0.000
4	A	267	GLN	0	0.064	0.028	25.795	0.007	0.007	0.000	0.000	0.000	0.000
5	A	268	LEU	0	-0.030	-0.015	21.711	-0.005	-0.005	0.000	0.000	0.000	0.000
6	A	269	VAL	0	0.028	0.008	21.071	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	270	LEU	0	0.007	0.008	20.734	0.002	0.002	0.000	0.000	0.000	0.000
8	A	271	THR	0	-0.007	-0.009	20.923	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	272	LEU	0	-0.026	-0.020	16.848	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	273	LEU	0	-0.042	-0.021	16.608	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	274	GLU	-1	-0.932	-0.973	16.877	-0.063	-0.063	0.000	0.000	0.000	0.000
12	A	275	ALA	0	-0.093	-0.032	16.092	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	276	GLU	-1	-0.844	-0.902	12.066	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	277	PRO	0	-0.029	-0.015	8.575	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	278	PRO	0	-0.014	0.017	10.508	0.099	0.099	0.000	0.000	0.000	0.000
16	A	279	HIS	0	0.039	0.010	9.079	-0.176	-0.176	0.000	0.000	0.000	0.000
17	A	280	VAL	0	0.016	0.006	6.051	0.034	0.034	0.000	0.000	0.000	0.000
18	A	281	LEU	0	0.011	0.009	7.801	0.063	0.063	0.000	0.000	0.000	0.000
19	A	282	ILE	0	0.041	0.010	6.509	-0.105	-0.105	0.000	0.000	0.000	0.000
20	A	283	SER	0	-0.036	-0.033	9.287	0.045	0.045	0.000	0.000	0.000	0.000
21	A	284	ARG	1	0.951	0.949	11.887	-0.422	-0.422	0.000	0.000	0.000	0.000
22	A	285	PRO	0	0.161	0.110	13.717	0.036	0.036	0.000	0.000	0.000	0.000
23	A	286	SER	0	-0.051	-0.015	10.498	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	287	ALA	0	-0.124	-0.064	11.598	0.009	0.009	0.000	0.000	0.000	0.000
25	A	288	PRO	0	0.031	0.027	13.003	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	289	PHE	0	-0.030	-0.027	14.944	0.046	0.046	0.000	0.000	0.000	0.000
27	A	290	THR	0	-0.046	-0.060	14.842	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	291	GLU	-1	-0.827	-0.866	10.062	0.356	0.356	0.000	0.000	0.000	0.000
29	A	292	ALA	0	0.071	0.041	7.918	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	293	SER	0	0.004	-0.014	8.042	0.284	0.284	0.000	0.000	0.000	0.000
31	A	294	MET	0	0.030	0.033	4.841	-0.159	-0.159	0.000	0.000	0.000	0.000
32	A	295	MET	0	0.039	0.023	2.578	-1.984	-0.927	4.181	-1.229	-4.010	0.015
33	A	296	MET	0	-0.022	0.033	4.260	-0.825	-0.553	0.000	-0.033	-0.238	0.000
34	A	297	SER	0	-0.044	-0.037	6.512	-0.453	-0.453	0.000	0.000	0.000	0.000
35	A	298	LEU	0	-0.004	-0.006	2.527	-6.171	-1.830	1.264	-1.240	-4.366	0.010
36	A	299	THR	0	0.025	-0.008	2.872	-7.110	-3.382	0.409	-1.613	-2.524	-0.016
37	A	300	LYS	1	0.830	0.921	3.688	0.034	0.203	0.006	0.013	-0.187	0.000
38	A	301	LEU	0	-0.074	-0.046	2.546	-0.673	1.032	0.780	-0.628	-1.857	0.004
39	A	302	ALA	0	0.044	0.031	2.567	-2.866	-1.189	0.487	-0.625	-1.539	0.002
40	A	303	ASP	-1	-0.879	-0.938	3.774	-0.580	-0.362	0.020	-0.039	-0.199	0.000
41	A	304	LYS	1	0.908	0.955	6.788	0.956	0.956	0.000	0.000	0.000	0.000
42	A	305	GLU	-1	-0.847	-0.902	1.482	-36.628	-52.588	36.768	-15.171	-5.637	-0.114
43	A	306	LEU	0	0.037	0.017	5.831	0.739	0.739	0.000	0.000	0.000	0.000
44	A	307	VAL	0	0.052	0.033	8.159	0.284	0.284	0.000	0.000	0.000	0.000
45	A	308	HIS	0	-0.039	-0.033	8.491	0.328	0.328	0.000	0.000	0.000	0.000
46	A	309	MET	0	-0.034	0.012	6.995	0.224	0.224	0.000	0.000	0.000	0.000
47	A	310	ILE	0	0.045	0.028	9.828	0.165	0.165	0.000	0.000	0.000	0.000
48	A	311	SER	0	-0.064	-0.043	13.144	0.094	0.094	0.000	0.000	0.000	0.000
49	A	312	TRP	0	-0.032	-0.019	11.731	0.069	0.069	0.000	0.000	0.000	0.000
50	A	313	ALA	0	0.055	0.017	13.567	0.055	0.055	0.000	0.000	0.000	0.000
51	A	314	LYS	1	0.933	0.970	15.387	0.233	0.233	0.000	0.000	0.000	0.000
52	A	315	LYS	1	0.917	0.968	15.995	0.251	0.251	0.000	0.000	0.000	0.000
53	A	316	ILE	0	-0.010	0.014	15.523	0.024	0.024	0.000	0.000	0.000	0.000
54	A	317	PRO	0	-0.031	-0.037	19.464	0.000	0.000	0.000	0.000	0.000	0.000
55	A	318	GLY	0	0.066	0.028	23.300	0.005	0.005	0.000	0.000	0.000	0.000
56	A	319	PHE	0	0.010	0.019	17.942	0.000	0.000	0.000	0.000	0.000	0.000
57	A	320	VAL	0	-0.024	-0.020	21.276	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	321	GLU	-1	-0.992	-0.993	23.042	-0.060	-0.060	0.000	0.000	0.000	0.000
59	A	322	LEU	0	-0.036	0.010	21.754	0.006	0.006	0.000	0.000	0.000	0.000
60	A	323	SER	0	0.026	0.011	25.558	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	324	LEU	0	0.053	0.013	22.668	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	325	PHE	0	-0.023	-0.010	22.698	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	326	ASP	-1	-0.724	-0.856	22.075	-0.082	-0.082	0.000	0.000	0.000	0.000
64	A	327	GLN	0	-0.094	-0.051	19.876	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	328	VAL	0	0.056	0.021	18.200	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	329	ARG	1	0.894	0.959	17.097	0.111	0.111	0.000	0.000	0.000	0.000
67	A	330	LEU	0	-0.036	-0.027	16.676	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	331	LEU	0	0.007	-0.011	13.342	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	332	GLU	-1	-0.873	-0.938	12.410	-0.074	-0.074	0.000	0.000	0.000	0.000
70	A	333	SER	0	-0.010	0.004	11.934	0.017	0.017	0.000	0.000	0.000	0.000
71	A	334	CYS	0	-0.062	-0.015	11.256	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	335	TRP	0	0.034	0.010	4.328	-0.306	0.038	-0.001	-0.009	-0.334	0.000
73	A	336	MET	0	0.043	0.037	2.447	-3.139	-0.697	2.034	-0.801	-3.675	0.001
74	A	337	GLU	-1	-0.835	-0.939	4.792	-0.231	-0.079	-0.001	-0.004	-0.148	0.000
75	A	338	VAL	0	-0.020	-0.016	6.615	0.136	0.136	0.000	0.000	0.000	0.000
76	A	339	LEU	0	-0.007	0.019	2.523	-2.881	-0.743	4.390	-1.671	-4.857	0.010
77	A	340	MET	0	-0.003	0.004	2.197	-2.782	0.136	3.222	-1.336	-4.803	-0.014
78	A	341	MET	0	-0.022	0.004	3.598	0.274	0.344	0.006	0.066	-0.142	0.000
79	A	342	GLY	0	0.000	-0.004	5.429	-0.049	-0.049	0.000	0.000	0.000	0.000
80	A	343	LEU	0	-0.008	-0.004	2.593	-2.139	-0.279	0.353	-0.598	-1.615	0.003
81	A	344	MET	0	-0.018	-0.017	4.571	-0.655	-0.529	0.000	-0.015	-0.110	0.000
82	A	345	TRP	0	0.021	0.006	7.602	-0.144	-0.144	0.000	0.000	0.000	0.000
83	A	346	ARG	1	0.838	0.923	2.580	-4.702	-3.352	0.450	-0.657	-1.143	0.007
84	A	347	SER	0	-0.019	-0.004	7.665	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	348	ILE	0	-0.055	-0.013	10.298	-0.120	-0.120	0.000	0.000	0.000	0.000
86	A	349	ASP	-1	-0.922	-0.960	12.830	0.296	0.296	0.000	0.000	0.000	0.000
87	A	350	HIS	0	-0.058	-0.031	13.723	-0.064	-0.064	0.000	0.000	0.000	0.000
88	A	351	PRO	0	0.004	-0.001	13.791	0.094	0.094	0.000	0.000	0.000	0.000
89	A	352	GLY	0	-0.012	-0.004	12.975	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	353	LYS	1	0.941	0.966	11.030	-0.579	-0.579	0.000	0.000	0.000	0.000
91	A	354	LEU	0	0.029	0.016	4.892	-0.048	-0.048	0.000	0.000	0.000	0.000
92	A	355	ILE	0	-0.008	-0.008	8.290	0.178	0.178	0.000	0.000	0.000	0.000
93	A	356	PHE	0	0.041	0.018	2.241	-4.180	-0.812	2.276	-1.190	-4.453	0.013
94	A	357	ALA	0	0.035	0.011	4.621	-0.909	-0.790	-0.001	-0.011	-0.107	0.000
95	A	358	PRO	0	-0.035	-0.019	6.999	0.230	0.230	0.000	0.000	0.000	0.000
96	A	359	ASP	-1	-0.871	-0.929	9.975	0.281	0.281	0.000	0.000	0.000	0.000
97	A	360	LEU	0	-0.051	-0.031	6.061	-0.098	-0.098	0.000	0.000	0.000	0.000
98	A	361	VAL	0	0.004	0.003	8.621	0.379	0.379	0.000	0.000	0.000	0.000
99	A	362	LEU	0	0.005	0.016	5.997	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	363	ASP	-1	-0.902	-0.959	9.498	0.828	0.828	0.000	0.000	0.000	0.000
101	A	364	ARG	1	0.940	0.956	9.106	-0.223	-0.223	0.000	0.000	0.000	0.000
102	A	365	ASP	-1	-0.886	-0.948	9.556	0.378	0.378	0.000	0.000	0.000	0.000
103	A	366	GLU	-1	-0.847	-0.916	9.636	0.887	0.887	0.000	0.000	0.000	0.000
104	A	367	GLY	0	-0.007	-0.014	7.133	0.110	0.110	0.000	0.000	0.000	0.000
105	A	368	LYS	1	0.839	0.916	7.919	-0.470	-0.470	0.000	0.000	0.000	0.000
106	A	369	CYS	0	-0.051	-0.003	9.969	-0.134	-0.134	0.000	0.000	0.000	0.000
107	A	370	VAL	0	-0.004	-0.010	5.585	-0.100	-0.100	0.000	0.000	0.000	0.000
108	A	371	GLU	-1	-0.894	-0.957	8.455	-0.458	-0.458	0.000	0.000	0.000	0.000
109	A	372	GLY	0	0.026	0.001	6.995	-0.404	-0.404	0.000	0.000	0.000	0.000
110	A	373	ILE	0	0.011	0.009	2.393	-2.103	-0.615	1.031	-0.477	-2.043	0.001
111	A	374	LEU	0	-0.031	-0.006	5.332	0.361	0.454	-0.001	-0.001	-0.091	0.000
112	A	375	GLU	-1	-0.931	-0.960	7.850	-0.865	-0.865	0.000	0.000	0.000	0.000
113	A	376	ILE	0	0.046	0.012	2.044	-0.787	-0.527	2.636	-0.514	-2.382	-0.002
114	A	377	PHE	0	0.016	-0.010	2.150	-0.547	-0.322	1.968	-0.383	-1.811	0.003
115	A	378	ASP	-1	-0.834	-0.923	5.266	0.276	0.296	-0.001	-0.001	-0.018	0.000
116	A	379	MET	0	-0.058	0.004	7.065	-0.064	-0.064	0.000	0.000	0.000	0.000
117	A	380	LEU	0	0.025	0.013	2.861	-0.686	0.073	0.148	-0.129	-0.779	-0.001
118	A	381	LEU	0	0.012	0.018	7.186	0.045	0.045	0.000	0.000	0.000	0.000
119	A	382	ALA	0	-0.002	0.007	9.689	-0.038	-0.038	0.000	0.000	0.000	0.000
120	A	383	THR	0	-0.040	-0.039	10.386	-0.049	-0.049	0.000	0.000	0.000	0.000
121	A	384	THR	0	0.001	-0.015	9.595	0.032	0.032	0.000	0.000	0.000	0.000
122	A	385	SER	0	-0.048	-0.037	11.792	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	386	ARG	1	0.968	1.002	14.944	-0.129	-0.129	0.000	0.000	0.000	0.000
124	A	387	PHE	0	0.035	0.005	11.249	-0.037	-0.037	0.000	0.000	0.000	0.000
125	A	388	ARG	1	0.933	0.979	14.671	-0.425	-0.425	0.000	0.000	0.000	0.000
126	A	389	GLU	-1	-0.982	-0.988	17.015	0.158	0.158	0.000	0.000	0.000	0.000
127	A	390	LEU	0	-0.086	-0.029	18.133	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	391	LYS	1	0.990	1.008	19.495	-0.168	-0.168	0.000	0.000	0.000	0.000
129	A	392	LEU	0	-0.025	0.008	13.628	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	393	GLN	0	-0.044	-0.042	17.702	0.008	0.008	0.000	0.000	0.000	0.000
131	A	394	HIS	0	0.074	0.028	15.293	0.021	0.021	0.000	0.000	0.000	0.000
132	A	395	LYS	1	0.947	0.967	17.123	-0.077	-0.077	0.000	0.000	0.000	0.000
133	A	396	GLU	-1	-0.731	-0.843	18.235	0.101	0.101	0.000	0.000	0.000	0.000
134	A	397	TYR	0	0.028	0.017	9.561	0.025	0.025	0.000	0.000	0.000	0.000
135	A	398	LEU	0	-0.021	0.002	13.773	0.001	0.001	0.000	0.000	0.000	0.000
136	A	399	CYS	0	-0.032	-0.006	15.716	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	400	VAL	0	0.040	0.008	12.691	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	401	LYS	1	0.848	0.918	9.241	-0.059	-0.059	0.000	0.000	0.000	0.000
139	A	402	ALA	0	0.021	0.016	12.469	-0.031	-0.031	0.000	0.000	0.000	0.000
140	A	403	MET	0	-0.035	-0.028	15.377	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	404	ILE	0	-0.031	-0.013	9.954	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	405	LEU	0	0.022	0.013	13.202	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	406	LEU	0	-0.020	-0.019	14.143	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	407	ASN	0	-0.027	-0.012	16.613	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	408	SER	0	-0.026	0.002	13.967	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	409	SER	0	-0.005	0.003	15.549	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	410	MET	0	0.029	0.000	18.486	0.010	0.010	0.000	0.000	0.000	0.000
148	A	411	TYR	0	0.038	0.012	19.645	0.005	0.005	0.000	0.000	0.000	0.000
149	A	412	PRO	0	0.044	0.043	20.966	0.005	0.005	0.000	0.000	0.000	0.000
150	A	413	LEU	0	-0.013	0.006	23.358	0.005	0.005	0.000	0.000	0.000	0.000
151	A	414	VAL	0	-0.012	-0.015	25.592	0.004	0.004	0.000	0.000	0.000	0.000
152	A	415	THR	0	-0.061	-0.020	26.092	0.002	0.002	0.000	0.000	0.000	0.000
153	A	416	ALA	0	0.016	0.014	28.624	0.001	0.001	0.000	0.000	0.000	0.000
154	A	417	THR	0	0.004	-0.007	29.212	0.001	0.001	0.000	0.000	0.000	0.000
155	A	418	GLN	0	0.073	0.024	26.154	0.000	0.000	0.000	0.000	0.000	0.000
156	A	419	ASP	-1	-0.855	-0.909	29.233	-0.053	-0.053	0.000	0.000	0.000	0.000
157	A	420	ALA	0	0.001	0.016	32.057	0.003	0.003	0.000	0.000	0.000	0.000
158	A	421	ASP	-1	-0.890	-0.978	30.560	-0.061	-0.061	0.000	0.000	0.000	0.000
159	A	422	SER	0	-0.021	-0.021	26.311	0.002	0.002	0.000	0.000	0.000	0.000
160	A	423	SER	0	0.018	-0.003	27.282	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	424	ARG	1	0.788	0.889	27.939	0.051	0.051	0.000	0.000	0.000	0.000
162	A	425	LYS	1	0.871	0.939	27.527	0.062	0.062	0.000	0.000	0.000	0.000
163	A	426	LEU	0	0.065	0.037	21.005	0.002	0.002	0.000	0.000	0.000	0.000
164	A	427	ALA	0	0.016	0.007	24.336	0.003	0.003	0.000	0.000	0.000	0.000
165	A	428	HIS	0	-0.038	-0.022	26.330	0.005	0.005	0.000	0.000	0.000	0.000
166	A	429	LEU	0	0.020	0.009	22.247	0.005	0.005	0.000	0.000	0.000	0.000
167	A	430	LEU	0	-0.012	-0.004	19.694	0.006	0.006	0.000	0.000	0.000	0.000
168	A	431	ASN	0	-0.005	-0.012	22.778	0.009	0.009	0.000	0.000	0.000	0.000
169	A	432	ALA	0	-0.001	0.018	24.671	0.006	0.006	0.000	0.000	0.000	0.000
170	A	433	VAL	0	-0.003	-0.011	18.706	0.007	0.007	0.000	0.000	0.000	0.000
171	A	434	THR	0	0.005	0.010	22.133	0.012	0.012	0.000	0.000	0.000	0.000
172	A	435	ASP	-1	-0.893	-0.940	23.364	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	436	ALA	0	-0.055	-0.027	22.546	0.006	0.006	0.000	0.000	0.000	0.000
174	A	437	LEU	0	0.035	0.016	19.577	0.009	0.009	0.000	0.000	0.000	0.000
175	A	438	VAL	0	0.022	0.002	22.560	0.008	0.008	0.000	0.000	0.000	0.000
176	A	439	TRP	0	-0.015	-0.006	25.414	0.005	0.005	0.000	0.000	0.000	0.000
177	A	440	VAL	0	-0.085	-0.063	21.768	0.005	0.005	0.000	0.000	0.000	0.000
178	A	441	ILE	0	-0.029	-0.021	22.509	0.006	0.006	0.000	0.000	0.000	0.000
179	A	442	ALA	0	0.062	0.048	25.732	0.002	0.002	0.000	0.000	0.000	0.000
180	A	443	LYS	1	0.806	0.926	25.689	-0.037	-0.037	0.000	0.000	0.000	0.000
181	A	444	SER	0	-0.045	-0.030	26.725	0.006	0.006	0.000	0.000	0.000	0.000
182	A	445	GLY	0	-0.028	-0.012	28.607	0.003	0.003	0.000	0.000	0.000	0.000
183	A	446	ILE	0	-0.042	0.007	27.593	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	447	SER	0	0.037	0.005	31.679	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	448	SER	0	0.090	0.018	32.099	0.002	0.002	0.000	0.000	0.000	0.000
186	A	449	GLN	0	0.004	0.009	32.162	0.001	0.001	0.000	0.000	0.000	0.000
187	A	450	GLN	0	0.083	0.029	29.566	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	451	GLN	0	-0.027	-0.008	27.999	0.001	0.001	0.000	0.000	0.000	0.000
189	A	452	SER	0	0.024	0.015	27.069	0.000	0.000	0.000	0.000	0.000	0.000
190	A	453	MET	0	-0.012	-0.002	27.020	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	454	ARG	1	0.733	0.843	20.837	-0.106	-0.106	0.000	0.000	0.000	0.000
192	A	455	LEU	0	0.044	0.028	22.471	0.006	0.006	0.000	0.000	0.000	0.000
193	A	456	ALA	0	0.026	0.005	22.125	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	457	ASN	0	-0.042	-0.044	21.444	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	458	LEU	0	-0.025	-0.012	17.795	0.006	0.006	0.000	0.000	0.000	0.000
196	A	459	LEU	0	0.021	0.004	17.312	0.002	0.002	0.000	0.000	0.000	0.000
197	A	460	MET	0	-0.007	0.005	18.022	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	461	LEU	0	-0.023	-0.010	14.467	-0.021	-0.021	0.000	0.000	0.000	0.000
199	A	462	LEU	0	0.018	0.008	13.611	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	463	SER	0	-0.008	0.003	13.613	-0.040	-0.040	0.000	0.000	0.000	0.000
201	A	464	HIS	0	-0.012	-0.005	12.553	-0.079	-0.079	0.000	0.000	0.000	0.000
202	A	465	VAL	0	0.012	0.013	8.310	-0.072	-0.072	0.000	0.000	0.000	0.000
203	A	466	ARG	1	0.907	0.964	8.955	0.063	0.063	0.000	0.000	0.000	0.000
204	A	467	HIS	0	-0.026	-0.020	9.881	-0.134	-0.134	0.000	0.000	0.000	0.000
205	A	468	ALA	0	0.049	-0.001	6.099	-0.162	-0.162	0.000	0.000	0.000	0.000
206	A	469	SER	0	0.038	0.000	5.387	-0.553	-0.553	0.000	0.000	0.000	0.000
207	A	470	ASN	0	-0.019	-0.011	5.899	-0.146	-0.146	0.000	0.000	0.000	0.000
208	A	471	LYS	1	0.952	0.979	5.836	0.789	0.789	0.000	0.000	0.000	0.000
209	A	472	GLY	0	0.027	0.000	2.693	-1.798	-1.050	0.562	-0.520	-0.791	0.001
210	A	473	MET	0	0.011	0.006	3.143	-1.683	-0.538	0.166	-0.140	-1.171	-0.005
211	A	474	GLU	-1	-0.959	-0.971	5.809	-0.847	-0.847	0.000	0.000	0.000	0.000
212	A	475	HIS	0	-0.018	-0.013	1.951	-16.771	-17.984	9.798	-3.889	-4.695	-0.045
213	A	476	LEU	0	0.034	0.006	2.248	-3.341	-1.862	8.557	-3.739	-6.297	0.013
214	A	477	LEU	0	-0.026	-0.013	3.043	3.761	0.004	0.263	4.048	-0.554	0.003
215	A	478	ASN	0	-0.024	0.007	5.671	0.571	0.571	0.000	0.000	0.000	0.000
216	A	479	MET	0	-0.026	-0.004	2.675	-1.950	-0.703	0.849	-0.630	-1.466	0.007
217	A	480	LYS	1	0.988	0.986	5.361	-0.045	-0.010	-0.001	0.000	-0.034	0.000
218	A	481	CYS	0	-0.039	-0.022	8.264	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	482	LYS	1	0.847	0.924	7.594	0.001	0.001	0.000	0.000	0.000	0.000
220	A	483	ASN	0	-0.040	-0.021	8.375	0.132	0.132	0.000	0.000	0.000	0.000
221	A	484	VAL	0	-0.008	0.002	2.587	-0.449	0.159	0.249	-0.166	-0.690	-0.001
222	A	485	VAL	0	0.011	0.009	5.602	-0.197	-0.197	0.000	0.000	0.000	0.000
223	A	486	PRO	0	0.014	0.008	5.983	0.167	0.167	0.000	0.000	0.000	0.000
224	A	487	VAL	0	0.029	0.000	4.483	-0.316	-0.147	-0.001	-0.005	-0.163	0.000
225	A	488	TYR	0	-0.059	-0.028	7.748	-0.146	-0.146	0.000	0.000	0.000	0.000
226	A	489	ASP	-1	-0.841	-0.927	10.064	0.071	0.071	0.000	0.000	0.000	0.000
227	A	490	LEU	0	0.021	0.011	9.663	-0.051	-0.051	0.000	0.000	0.000	0.000
228	A	491	LEU	0	-0.047	-0.022	10.148	-0.082	-0.082	0.000	0.000	0.000	0.000
229	A	492	LEU	0	-0.014	-0.023	12.612	-0.037	-0.037	0.000	0.000	0.000	0.000
230	A	493	GLU	-1	-0.950	-0.968	15.492	-0.094	-0.094	0.000	0.000	0.000	0.000
231	A	494	MET	0	-0.060	-0.019	10.487	-0.041	-0.041	0.000	0.000	0.000	0.000
232	A	495	LEU	0	-0.108	-0.051	14.472	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	496	ASN	0	-0.085	-0.036	17.920	0.017	0.017	0.000	0.000	0.000	0.000
234	A	497	ALA	-1	-0.997	-0.979	18.895	-0.155	-0.155	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(A:1:I0G)