FMO DATABASE

FMODB ID: P7VKX

Calculation Name: 1X7J-A-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: genistein

ligand 3-letter code: GEN

PDB ID: 1X7J

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	-3035933.81354
FMO2-HF: Nuclear repulsion	2939437.130273
FMO2-HF: Total energy	-96496.683267
FMO2-MP2: Total energy	-96767.253519

3D Structure

Snapshot

Ligand structure

GEN

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.
-111.825	-80.495	59.969	-30.254	-61.043	0.072

Interactive mode: IFIE and PIEDA for fragment #235(A:201:GEN)

Summations of interaction energy for fragment #235(A:201:GEN)

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.
-111.825	-80.495	59.969	-30.254	-61.043	-0.072

Interaction energy analysis for fragmet #235(A:201:GEN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.072 / q_NPA : -0.090

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	0.867	0.919	29.494	-0.062	-0.062	0.000	0.000	0.000	0.000
2	A	265	PRO	0	0.176	0.080	26.409	-0.012	-0.012	0.000	0.000	0.000	0.000
3	A	266	GLU	-1	-0.929	-0.966	25.096	0.103	0.103	0.000	0.000	0.000	0.000
4	A	267	GLN	0	0.004	-0.012	25.076	-0.004	-0.004	0.000	0.000	0.000	0.000
5	A	268	LEU	0	-0.015	0.011	22.273	-0.018	-0.018	0.000	0.000	0.000	0.000
6	A	269	VAL	0	0.039	-0.012	20.087	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	270	LEU	0	-0.010	-0.003	20.076	0.000	0.000	0.000	0.000	0.000	0.000
8	A	271	THR	0	0.019	0.023	20.505	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	272	LEU	0	-0.046	-0.020	16.725	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	273	LEU	0	-0.033	-0.011	15.971	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	274	GLU	-1	-0.943	-0.979	16.559	-0.123	-0.123	0.000	0.000	0.000	0.000
12	A	275	ALA	0	-0.078	-0.030	15.676	-0.061	-0.061	0.000	0.000	0.000	0.000
13	A	276	GLU	-1	-0.856	-0.923	11.307	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	277	PRO	0	-0.046	-0.004	8.361	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	278	PRO	0	-0.010	-0.002	10.774	0.106	0.106	0.000	0.000	0.000	0.000
16	A	279	HIS	0	0.018	0.001	8.924	-0.373	-0.373	0.000	0.000	0.000	0.000
17	A	280	VAL	0	0.000	0.001	6.336	0.155	0.155	0.000	0.000	0.000	0.000
18	A	281	LEU	0	0.001	-0.002	7.880	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	282	ILE	0	-0.006	-0.001	6.710	-0.199	-0.199	0.000	0.000	0.000	0.000
20	A	283	SER	0	-0.059	-0.028	9.284	0.140	0.140	0.000	0.000	0.000	0.000
21	A	284	ARG	1	0.897	0.948	11.119	0.146	0.146	0.000	0.000	0.000	0.000
22	A	285	PRO	0	-0.016	-0.013	13.499	0.072	0.072	0.000	0.000	0.000	0.000
23	A	286	SER	0	-0.012	-0.002	15.804	0.040	0.040	0.000	0.000	0.000	0.000
24	A	287	ALA	0	0.060	0.017	16.221	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	288	PRO	0	0.002	0.024	15.571	0.048	0.048	0.000	0.000	0.000	0.000
26	A	289	PHE	0	0.012	0.009	10.377	-0.077	-0.077	0.000	0.000	0.000	0.000
27	A	290	THR	0	0.004	0.007	13.890	0.017	0.017	0.000	0.000	0.000	0.000
28	A	291	GLU	-1	-0.840	-0.938	8.832	-0.422	-0.422	0.000	0.000	0.000	0.000
29	A	292	ALA	0	0.023	0.006	9.104	0.042	0.042	0.000	0.000	0.000	0.000
30	A	293	SER	0	-0.038	-0.018	9.826	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	294	MET	0	0.054	0.031	7.393	-0.094	-0.094	0.000	0.000	0.000	0.000
32	A	295	MET	0	0.056	0.042	2.561	-1.002	-1.003	4.030	-0.930	-3.098	0.013
33	A	296	MET	0	-0.013	0.007	5.201	-0.327	-0.327	0.000	0.000	0.000	0.000
34	A	297	SER	0	-0.017	-0.018	7.172	-0.527	-0.527	0.000	0.000	0.000	0.000
35	A	298	LEU	0	-0.007	0.001	2.834	-5.733	-1.388	1.454	-1.149	-4.650	0.012
36	A	299	THR	0	-0.003	-0.009	2.646	-11.236	-7.308	1.329	-1.995	-3.262	-0.025
37	A	300	LYS	1	0.918	0.960	4.388	0.605	0.842	0.000	-0.014	-0.223	0.000
38	A	301	LEU	0	-0.072	-0.034	2.160	-0.222	0.764	2.347	-0.792	-2.541	0.004
39	A	302	ALA	0	0.038	0.017	2.021	-1.949	-0.819	2.341	-1.191	-2.280	0.000
40	A	303	ASP	-1	-0.851	-0.934	4.026	-0.738	-0.352	0.024	-0.137	-0.273	0.000
41	A	304	LYS	1	0.880	0.935	6.875	2.627	2.627	0.000	0.000	0.000	0.000
42	A	305	GLU	-1	-0.867	-0.940	1.770	-35.103	-34.646	12.439	-7.283	-5.613	-0.096
43	A	306	LEU	0	0.038	0.032	6.166	0.967	0.967	0.000	0.000	0.000	0.000
44	A	307	VAL	0	0.015	0.019	8.493	0.503	0.503	0.000	0.000	0.000	0.000
45	A	308	HIS	0	-0.046	-0.038	8.503	0.492	0.492	0.000	0.000	0.000	0.000
46	A	309	MET	0	-0.027	0.010	6.982	0.352	0.352	0.000	0.000	0.000	0.000
47	A	310	ILE	0	0.064	0.036	9.895	0.284	0.284	0.000	0.000	0.000	0.000
48	A	311	SER	0	-0.071	-0.052	13.330	0.178	0.178	0.000	0.000	0.000	0.000
49	A	312	TRP	0	-0.025	-0.009	11.546	0.108	0.108	0.000	0.000	0.000	0.000
50	A	313	ALA	0	0.075	0.029	13.604	0.099	0.099	0.000	0.000	0.000	0.000
51	A	314	LYS	1	0.923	0.956	15.314	0.454	0.454	0.000	0.000	0.000	0.000
52	A	315	LYS	1	0.874	0.965	16.073	0.434	0.434	0.000	0.000	0.000	0.000
53	A	316	ILE	0	0.003	0.023	15.181	0.046	0.046	0.000	0.000	0.000	0.000
54	A	317	PRO	0	-0.014	-0.016	19.254	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	318	GLY	0	0.052	0.014	23.075	0.021	0.021	0.000	0.000	0.000	0.000
56	A	319	PHE	0	0.034	0.018	17.761	0.003	0.003	0.000	0.000	0.000	0.000
57	A	320	VAL	0	-0.021	-0.019	21.610	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	321	GLU	-1	-0.956	-0.981	23.352	-0.090	-0.090	0.000	0.000	0.000	0.000
59	A	322	LEU	0	-0.092	-0.022	21.541	0.014	0.014	0.000	0.000	0.000	0.000
60	A	323	SER	0	0.010	0.009	25.402	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	324	LEU	0	0.046	0.007	22.808	0.004	0.004	0.000	0.000	0.000	0.000
62	A	325	PHE	0	0.031	0.012	23.019	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	326	ASP	-1	-0.784	-0.890	22.585	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	327	GLN	0	-0.078	-0.048	19.791	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	328	VAL	0	0.019	0.011	18.236	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	329	ARG	1	0.920	1.007	17.718	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	330	LEU	0	-0.066	-0.028	16.815	0.036	0.036	0.000	0.000	0.000	0.000
68	A	331	LEU	0	-0.001	-0.010	12.852	0.055	0.055	0.000	0.000	0.000	0.000
69	A	332	GLU	-1	-0.873	-0.946	12.720	-0.230	-0.230	0.000	0.000	0.000	0.000
70	A	333	SER	0	-0.043	-0.019	13.188	0.056	0.056	0.000	0.000	0.000	0.000
71	A	334	CYS	0	-0.065	-0.013	11.318	0.082	0.082	0.000	0.000	0.000	0.000
72	A	335	TRP	0	0.067	0.015	4.953	0.189	0.189	0.000	0.000	0.000	0.000
73	A	336	MET	0	0.036	0.021	3.658	-1.812	0.248	0.280	-0.478	-1.863	0.002
74	A	337	GLU	-1	-0.820	-0.903	4.874	1.192	1.342	-0.001	-0.003	-0.147	0.000
75	A	338	VAL	0	-0.026	-0.015	6.371	0.312	0.312	0.000	0.000	0.000	0.000
76	A	339	LEU	0	0.007	0.014	2.515	-2.710	-0.520	3.330	-1.480	-4.039	0.007
77	A	340	MET	0	-0.033	0.031	2.503	0.295	3.084	2.028	-1.329	-3.488	-0.006
78	A	341	MET	0	-0.025	0.000	3.234	0.773	0.570	0.019	0.337	-0.153	0.000
79	A	342	GLY	0	-0.010	-0.006	5.268	-0.308	-0.308	0.000	0.000	0.000	0.000
80	A	343	LEU	0	-0.004	-0.004	2.770	-3.435	-0.984	0.522	-0.849	-2.124	0.008
81	A	344	MET	0	-0.036	-0.001	4.667	-1.449	-1.292	0.000	-0.027	-0.130	0.000
82	A	345	TRP	0	-0.019	-0.003	7.649	-0.417	-0.417	0.000	0.000	0.000	0.000
83	A	346	ARG	1	0.849	0.940	2.131	-7.872	-6.969	2.824	-1.562	-2.166	0.020
84	A	347	SER	0	-0.007	-0.022	7.908	-0.219	-0.219	0.000	0.000	0.000	0.000
85	A	348	ILE	0	-0.007	0.014	10.416	-0.150	-0.150	0.000	0.000	0.000	0.000
86	A	349	ASP	-1	-0.914	-0.957	13.248	0.627	0.627	0.000	0.000	0.000	0.000
87	A	350	HIS	0	-0.086	-0.039	13.111	-0.127	-0.127	0.000	0.000	0.000	0.000
88	A	351	PRO	0	-0.012	-0.030	14.239	0.211	0.211	0.000	0.000	0.000	0.000
89	A	352	GLY	0	-0.015	-0.008	14.919	-0.102	-0.102	0.000	0.000	0.000	0.000
90	A	353	LYS	1	0.948	0.990	12.713	-0.919	-0.919	0.000	0.000	0.000	0.000
91	A	354	LEU	0	0.011	0.017	6.333	0.094	0.094	0.000	0.000	0.000	0.000
92	A	355	ILE	0	-0.014	-0.013	8.198	-0.176	-0.176	0.000	0.000	0.000	0.000
93	A	356	PHE	0	0.027	0.007	2.758	-6.726	-2.114	2.745	-1.744	-5.612	0.027
94	A	357	ALA	0	0.039	0.003	4.338	-2.630	-2.419	0.000	-0.024	-0.186	0.000
95	A	358	PRO	0	-0.013	-0.001	6.928	0.467	0.467	0.000	0.000	0.000	0.000
96	A	359	ASP	-1	-0.810	-0.911	9.393	-0.842	-0.842	0.000	0.000	0.000	0.000
97	A	360	LEU	0	-0.046	-0.026	4.803	-0.194	-0.194	0.000	0.000	0.000	0.000
98	A	361	VAL	0	-0.021	-0.009	7.828	0.558	0.558	0.000	0.000	0.000	0.000
99	A	362	LEU	0	0.004	0.006	6.984	-0.187	-0.187	0.000	0.000	0.000	0.000
100	A	363	ASP	-1	-0.796	-0.911	10.827	1.337	1.337	0.000	0.000	0.000	0.000
101	A	364	ARG	1	0.872	0.932	10.694	-0.849	-0.849	0.000	0.000	0.000	0.000
102	A	365	ASP	-1	-0.948	-0.982	11.516	0.688	0.688	0.000	0.000	0.000	0.000
103	A	366	GLU	-1	-0.921	-0.977	11.920	0.780	0.780	0.000	0.000	0.000	0.000
104	A	367	GLY	0	0.020	0.012	8.706	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	368	LYS	1	0.882	0.940	8.790	-0.750	-0.750	0.000	0.000	0.000	0.000
106	A	369	CYS	0	-0.128	-0.047	11.420	-0.192	-0.192	0.000	0.000	0.000	0.000
107	A	370	VAL	0	0.081	0.031	5.164	-0.155	-0.155	0.000	0.000	0.000	0.000
108	A	371	GLU	-1	-0.913	-0.956	7.948	-0.632	-0.632	0.000	0.000	0.000	0.000
109	A	372	GLY	0	0.032	0.008	6.544	-0.912	-0.912	0.000	0.000	0.000	0.000
110	A	373	ILE	0	-0.003	0.011	2.440	-1.502	-1.171	4.459	-0.943	-3.848	0.005
111	A	374	LEU	0	-0.006	0.000	5.061	1.584	1.626	-0.001	-0.001	-0.039	0.000
112	A	375	GLU	-1	-0.924	-0.964	7.745	0.633	0.633	0.000	0.000	0.000	0.000
113	A	376	ILE	0	0.024	-0.016	2.725	-1.285	0.018	0.622	-0.480	-1.445	0.005
114	A	377	PHE	0	0.038	0.027	3.715	-0.249	0.408	0.004	-0.127	-0.534	0.001
115	A	378	ASP	-1	-0.796	-0.903	6.767	1.258	1.258	0.000	0.000	0.000	0.000
116	A	379	MET	0	-0.082	-0.021	7.266	-0.157	-0.157	0.000	0.000	0.000	0.000
117	A	380	LEU	0	0.008	0.008	3.424	-0.896	-0.359	0.009	-0.079	-0.466	0.000
118	A	381	LEU	0	0.020	0.030	8.039	-0.367	-0.367	0.000	0.000	0.000	0.000
119	A	382	ALA	0	-0.001	0.013	11.029	-0.308	-0.308	0.000	0.000	0.000	0.000
120	A	383	THR	0	0.017	0.001	10.535	-0.313	-0.313	0.000	0.000	0.000	0.000
121	A	384	THR	0	-0.013	-0.026	9.424	-0.152	-0.152	0.000	0.000	0.000	0.000
122	A	385	SER	0	-0.037	-0.035	11.664	-0.256	-0.256	0.000	0.000	0.000	0.000
123	A	386	ARG	1	0.931	0.987	14.988	-0.904	-0.904	0.000	0.000	0.000	0.000
124	A	387	PHE	0	0.031	-0.016	11.033	-0.169	-0.169	0.000	0.000	0.000	0.000
125	A	388	ARG	1	0.913	0.979	13.918	-1.372	-1.372	0.000	0.000	0.000	0.000
126	A	389	GLU	-1	-0.979	-0.977	16.801	0.632	0.632	0.000	0.000	0.000	0.000
127	A	390	LEU	0	-0.075	-0.031	17.791	-0.087	-0.087	0.000	0.000	0.000	0.000
128	A	391	LYS	1	0.962	0.982	19.135	-0.563	-0.563	0.000	0.000	0.000	0.000
129	A	392	LEU	0	-0.008	0.021	13.160	-0.070	-0.070	0.000	0.000	0.000	0.000
130	A	393	GLN	0	-0.037	-0.033	17.246	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	394	HIS	0	0.093	0.039	13.674	0.107	0.107	0.000	0.000	0.000	0.000
132	A	395	LYS	1	0.993	0.982	15.936	-0.185	-0.185	0.000	0.000	0.000	0.000
133	A	396	GLU	-1	-0.736	-0.829	17.530	0.470	0.470	0.000	0.000	0.000	0.000
134	A	397	TYR	0	0.003	0.000	8.953	0.103	0.103	0.000	0.000	0.000	0.000
135	A	398	LEU	0	-0.031	-0.009	13.373	0.023	0.023	0.000	0.000	0.000	0.000
136	A	399	CYS	0	-0.030	-0.004	15.039	-0.048	-0.048	0.000	0.000	0.000	0.000
137	A	400	VAL	0	0.042	0.020	12.510	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	401	LYS	1	0.879	0.940	8.813	-0.147	-0.147	0.000	0.000	0.000	0.000
139	A	402	ALA	0	0.006	0.007	12.037	-0.062	-0.062	0.000	0.000	0.000	0.000
140	A	403	MET	0	-0.040	-0.033	15.090	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	404	ILE	0	-0.017	0.001	9.888	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	405	LEU	0	0.014	0.011	13.187	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	406	LEU	0	-0.034	-0.030	14.253	-0.044	-0.044	0.000	0.000	0.000	0.000
144	A	407	ASN	0	-0.012	-0.005	16.826	-0.067	-0.067	0.000	0.000	0.000	0.000
145	A	408	SER	0	0.001	0.004	14.454	0.047	0.047	0.000	0.000	0.000	0.000
146	A	409	SER	0	0.020	0.014	16.904	-0.031	-0.031	0.000	0.000	0.000	0.000
147	A	410	MET	0	0.013	-0.006	18.712	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	411	TYR	0	-0.075	-0.069	21.520	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	412	PRO	0	0.021	-0.001	24.586	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	413	LEU	0	-0.033	0.006	22.444	0.004	0.004	0.000	0.000	0.000	0.000
151	A	414	VAL	0	-0.004	0.001	25.997	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	415	THR	0	-0.054	-0.031	28.672	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	416	ALA	0	0.000	0.024	29.024	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	417	THR	0	-0.001	-0.026	29.619	0.009	0.009	0.000	0.000	0.000	0.000
155	A	418	GLN	0	-0.047	-0.026	32.058	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	419	ASP	-1	-0.775	-0.835	30.270	0.018	0.018	0.000	0.000	0.000	0.000
157	A	420	ALA	0	0.023	0.002	31.628	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	421	ASP	-1	-0.848	-0.942	31.414	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	422	SER	0	-0.015	-0.036	26.331	0.002	0.002	0.000	0.000	0.000	0.000
160	A	423	SER	0	0.019	0.005	27.090	0.009	0.009	0.000	0.000	0.000	0.000
161	A	424	ARG	1	0.872	0.926	27.575	0.007	0.007	0.000	0.000	0.000	0.000
162	A	425	LYS	1	0.880	0.950	27.223	0.043	0.043	0.000	0.000	0.000	0.000
163	A	426	LEU	0	0.064	0.040	20.894	0.003	0.003	0.000	0.000	0.000	0.000
164	A	427	ALA	0	0.022	0.018	24.170	0.018	0.018	0.000	0.000	0.000	0.000
165	A	428	HIS	0	-0.008	-0.004	26.152	0.020	0.020	0.000	0.000	0.000	0.000
166	A	429	LEU	0	0.014	0.005	21.690	0.011	0.011	0.000	0.000	0.000	0.000
167	A	430	LEU	0	-0.005	0.000	19.701	0.016	0.016	0.000	0.000	0.000	0.000
168	A	431	ASN	0	-0.038	-0.016	22.409	0.022	0.022	0.000	0.000	0.000	0.000
169	A	432	ALA	0	0.055	0.031	24.614	0.013	0.013	0.000	0.000	0.000	0.000
170	A	433	VAL	0	0.001	-0.005	18.421	0.010	0.010	0.000	0.000	0.000	0.000
171	A	434	THR	0	-0.043	-0.026	21.787	0.038	0.038	0.000	0.000	0.000	0.000
172	A	435	ASP	-1	-0.943	-0.980	22.793	0.156	0.156	0.000	0.000	0.000	0.000
173	A	436	ALA	0	-0.001	-0.003	22.248	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	437	LEU	0	0.000	-0.009	18.921	0.010	0.010	0.000	0.000	0.000	0.000
175	A	438	VAL	0	0.007	0.002	21.976	0.015	0.015	0.000	0.000	0.000	0.000
176	A	439	TRP	0	0.019	0.012	24.457	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	440	VAL	0	-0.025	-0.021	21.194	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	441	ILE	0	-0.005	0.004	22.152	0.001	0.001	0.000	0.000	0.000	0.000
179	A	442	ALA	0	0.016	0.036	25.076	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	443	LYS	1	0.834	0.920	26.953	-0.182	-0.182	0.000	0.000	0.000	0.000
181	A	444	SER	0	-0.075	-0.053	25.782	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	445	GLY	0	0.026	0.022	27.642	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	446	ILE	0	-0.036	0.004	26.909	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	447	SER	0	0.038	0.008	31.039	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	448	SER	0	0.091	0.036	31.357	0.016	0.016	0.000	0.000	0.000	0.000
186	A	449	GLN	0	0.021	0.000	31.379	0.025	0.025	0.000	0.000	0.000	0.000
187	A	450	GLN	0	0.031	-0.010	29.004	0.030	0.030	0.000	0.000	0.000	0.000
188	A	451	GLN	0	-0.022	-0.002	27.328	0.024	0.024	0.000	0.000	0.000	0.000
189	A	452	SER	0	0.019	0.014	26.404	0.016	0.016	0.000	0.000	0.000	0.000
190	A	453	MET	0	0.000	0.001	26.336	0.017	0.017	0.000	0.000	0.000	0.000
191	A	454	ARG	1	0.732	0.840	20.329	-0.453	-0.453	0.000	0.000	0.000	0.000
192	A	455	LEU	0	0.033	0.014	21.862	0.046	0.046	0.000	0.000	0.000	0.000
193	A	456	ALA	0	0.024	0.006	21.582	0.030	0.030	0.000	0.000	0.000	0.000
194	A	457	ASN	0	-0.026	-0.033	20.945	0.049	0.049	0.000	0.000	0.000	0.000
195	A	458	LEU	0	-0.020	-0.001	16.899	0.074	0.074	0.000	0.000	0.000	0.000
196	A	459	LEU	0	0.015	-0.003	16.669	0.072	0.072	0.000	0.000	0.000	0.000
197	A	460	MET	0	-0.030	-0.011	17.622	0.023	0.023	0.000	0.000	0.000	0.000
198	A	461	LEU	0	-0.025	-0.015	14.279	0.034	0.034	0.000	0.000	0.000	0.000
199	A	462	LEU	0	0.029	0.026	12.602	0.163	0.163	0.000	0.000	0.000	0.000
200	A	463	SER	0	-0.004	0.002	12.963	0.085	0.085	0.000	0.000	0.000	0.000
201	A	464	HIS	0	-0.013	-0.010	13.265	0.061	0.061	0.000	0.000	0.000	0.000
202	A	465	VAL	0	0.020	0.015	7.645	0.241	0.241	0.000	0.000	0.000	0.000
203	A	466	ARG	1	0.896	0.924	8.768	-0.373	-0.373	0.000	0.000	0.000	0.000
204	A	467	HIS	0	-0.045	-0.025	10.672	-0.195	-0.195	0.000	0.000	0.000	0.000
205	A	468	ALA	0	0.035	0.003	6.634	-0.089	-0.089	0.000	0.000	0.000	0.000
206	A	469	SER	0	0.014	-0.035	5.953	0.751	0.751	0.000	0.000	0.000	0.000
207	A	470	ASN	0	0.025	0.001	7.351	-0.070	-0.070	0.000	0.000	0.000	0.000
208	A	471	LYS	1	0.934	0.976	6.924	-0.481	-0.481	0.000	0.000	0.000	0.000
209	A	472	GLY	0	0.033	0.016	3.516	-1.452	-0.716	0.065	-0.264	-0.537	0.001
210	A	473	MET	0	0.016	-0.006	3.856	-2.413	-1.354	0.107	-0.236	-0.930	0.000
211	A	474	GLU	-1	-0.954	-0.955	6.484	-0.863	-0.863	0.000	0.000	0.000	0.000
212	A	475	HIS	0	-0.009	0.002	1.815	-23.252	-27.166	15.664	-6.078	-5.672	-0.064
213	A	476	LEU	0	0.041	0.024	2.084	-3.263	-0.465	3.071	-1.505	-4.364	0.009
214	A	477	LEU	0	0.034	0.013	3.453	-0.193	-0.330	0.096	0.470	-0.429	0.002
215	A	478	ASN	0	0.016	-0.001	5.775	0.583	0.583	0.000	0.000	0.000	0.000
216	A	479	MET	0	-0.017	-0.014	3.016	-0.712	0.294	0.163	-0.359	-0.810	0.003
217	A	480	LYS	1	0.959	0.991	5.866	0.630	0.630	0.000	0.000	0.000	0.000
218	A	481	CYS	0	-0.084	-0.040	8.227	0.057	0.057	0.000	0.000	0.000	0.000
219	A	482	LYS	1	0.892	0.961	8.744	0.871	0.871	0.000	0.000	0.000	0.000
220	A	483	ASN	0	-0.044	-0.028	10.902	0.034	0.034	0.000	0.000	0.000	0.000
221	A	484	VAL	0	0.014	0.018	7.938	0.025	0.025	0.000	0.000	0.000	0.000
222	A	485	VAL	0	-0.042	-0.021	4.768	-0.050	0.074	-0.001	-0.002	-0.121	0.000
223	A	486	PRO	0	-0.030	-0.013	7.759	0.004	0.004	0.000	0.000	0.000	0.000
224	A	487	VAL	0	-0.023	-0.001	6.815	-0.167	-0.167	0.000	0.000	0.000	0.000
225	A	488	TYR	0	0.004	0.001	7.673	0.130	0.130	0.000	0.000	0.000	0.000
226	A	489	ASP	-1	-0.870	-0.935	10.942	-0.719	-0.719	0.000	0.000	0.000	0.000
227	A	490	LEU	0	0.029	0.022	10.532	0.073	0.073	0.000	0.000	0.000	0.000
228	A	491	LEU	0	-0.009	-0.014	5.039	0.052	0.052	0.000	0.000	0.000	0.000
229	A	492	LEU	0	-0.028	-0.031	8.636	0.223	0.223	0.000	0.000	0.000	0.000
230	A	493	GLU	-1	-0.976	-0.976	10.638	-0.429	-0.429	0.000	0.000	0.000	0.000
231	A	494	MET	0	-0.006	-0.012	9.521	0.093	0.093	0.000	0.000	0.000	0.000
232	A	495	LEU	0	-0.077	-0.037	6.892	0.128	0.128	0.000	0.000	0.000	0.000
233	A	496	ASN	0	-0.130	-0.083	10.038	0.060	0.060	0.000	0.000	0.000	0.000
234	A	497	ALA	-1	-0.925	-0.930	13.168	-0.125	-0.125	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(A:201:GEN)