FMO DATABASE

FMODB ID: P58ZX

Calculation Name: 1QKM-A-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: genistein

ligand 3-letter code: GEN

PDB ID: 1QKM

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	-3023494.866444
FMO2-HF: Nuclear repulsion	2926998.190598
FMO2-HF: Total energy	-96496.675846
FMO2-MP2: Total energy	-96767.216286

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.
-118.021	-95.226	69.547	-31.439	-60.899	0.101

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

Summations of interaction energy for fragment #235(A:600: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.
-118.021	-95.226	69.547	-31.439	-60.899	-0.101

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.099 / 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	0.859	0.923	27.874	-0.040	-0.040	0.000	0.000	0.000	0.000
2	A	265	PRO	0	0.188	0.079	26.047	-0.014	-0.014	0.000	0.000	0.000	0.000
3	A	266	GLU	-1	-0.825	-0.911	25.254	0.094	0.094	0.000	0.000	0.000	0.000
4	A	267	GLN	0	0.002	-0.005	25.417	0.008	0.008	0.000	0.000	0.000	0.000
5	A	268	LEU	0	-0.035	-0.004	21.518	-0.017	-0.017	0.000	0.000	0.000	0.000
6	A	269	VAL	0	0.025	-0.003	20.616	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	270	LEU	0	0.031	0.023	20.404	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	271	THR	0	-0.033	-0.023	20.649	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	272	LEU	0	-0.019	-0.011	16.675	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	273	LEU	0	-0.010	-0.012	16.316	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	274	GLU	-1	-0.941	-0.975	16.598	-0.165	-0.165	0.000	0.000	0.000	0.000
12	A	275	ALA	0	-0.114	-0.037	15.742	-0.062	-0.062	0.000	0.000	0.000	0.000
13	A	276	GLU	-1	-0.850	-0.903	11.640	-0.060	-0.060	0.000	0.000	0.000	0.000
14	A	277	PRO	0	-0.025	-0.018	8.217	-0.051	-0.051	0.000	0.000	0.000	0.000
15	A	278	PRO	0	-0.015	0.011	10.409	0.156	0.156	0.000	0.000	0.000	0.000
16	A	279	HIS	0	0.012	-0.009	8.949	-0.311	-0.311	0.000	0.000	0.000	0.000
17	A	280	VAL	0	-0.003	0.003	5.956	0.076	0.076	0.000	0.000	0.000	0.000
18	A	281	LEU	0	0.011	0.010	7.585	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	282	ILE	0	-0.009	0.004	6.404	-0.311	-0.311	0.000	0.000	0.000	0.000
20	A	283	SER	0	-0.007	-0.017	8.757	0.057	0.057	0.000	0.000	0.000	0.000
21	A	284	ARG	1	0.812	0.915	12.536	0.250	0.250	0.000	0.000	0.000	0.000
22	A	285	PRO	0	0.013	0.014	14.015	0.063	0.063	0.000	0.000	0.000	0.000
23	A	286	SER	0	-0.004	-0.003	16.940	0.049	0.049	0.000	0.000	0.000	0.000
24	A	287	ALA	0	-0.024	-0.003	17.887	0.051	0.051	0.000	0.000	0.000	0.000
25	A	288	PRO	0	-0.017	-0.013	18.403	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	289	PHE	0	0.065	0.021	15.866	-0.054	-0.054	0.000	0.000	0.000	0.000
27	A	290	THR	0	-0.025	-0.027	15.442	0.033	0.033	0.000	0.000	0.000	0.000
28	A	291	GLU	-1	-0.834	-0.909	16.793	-0.081	-0.081	0.000	0.000	0.000	0.000
29	A	292	ALA	0	0.002	0.008	14.132	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	293	SER	0	0.029	-0.001	11.453	0.080	0.080	0.000	0.000	0.000	0.000
31	A	294	MET	0	0.016	0.034	7.419	-0.100	-0.100	0.000	0.000	0.000	0.000
32	A	295	MET	0	0.065	0.037	2.562	-1.709	-0.896	3.075	-0.942	-2.946	0.010
33	A	296	MET	0	-0.015	0.015	5.521	-0.292	-0.292	0.000	0.000	0.000	0.000
34	A	297	SER	0	-0.036	-0.027	7.217	-0.547	-0.547	0.000	0.000	0.000	0.000
35	A	298	LEU	0	0.031	0.010	2.971	-5.219	-1.290	1.129	-0.980	-4.078	0.010
36	A	299	THR	0	-0.006	0.005	2.546	-11.028	-6.638	1.479	-2.005	-3.864	-0.019
37	A	300	LYS	1	0.906	0.962	4.362	0.842	1.066	0.000	-0.020	-0.204	0.000
38	A	301	LEU	0	-0.025	-0.013	2.364	-0.574	0.842	1.276	-0.599	-2.092	0.003
39	A	302	ALA	0	0.034	0.018	2.185	-2.527	-0.872	1.555	-1.031	-2.180	-0.001
40	A	303	ASP	-1	-0.893	-0.949	3.967	-0.911	-0.650	0.022	-0.103	-0.180	0.000
41	A	304	LYS	1	0.920	0.956	6.847	2.616	2.616	0.000	0.000	0.000	0.000
42	A	305	GLU	-1	-0.859	-0.921	1.619	-39.475	-45.331	22.156	-10.226	-6.075	-0.110
43	A	306	LEU	0	0.018	0.003	5.995	1.106	1.106	0.000	0.000	0.000	0.000
44	A	307	VAL	0	0.058	0.045	8.353	0.532	0.532	0.000	0.000	0.000	0.000
45	A	308	HIS	0	-0.036	-0.031	8.590	0.546	0.546	0.000	0.000	0.000	0.000
46	A	309	MET	0	-0.020	0.004	7.791	0.393	0.393	0.000	0.000	0.000	0.000
47	A	310	ILE	0	0.073	0.040	9.740	0.321	0.321	0.000	0.000	0.000	0.000
48	A	311	SER	0	-0.060	-0.033	13.023	0.210	0.210	0.000	0.000	0.000	0.000
49	A	312	TRP	0	-0.062	-0.039	11.625	0.142	0.142	0.000	0.000	0.000	0.000
50	A	313	ALA	0	0.058	0.023	13.484	0.114	0.114	0.000	0.000	0.000	0.000
51	A	314	LYS	1	0.946	0.976	15.258	0.512	0.512	0.000	0.000	0.000	0.000
52	A	315	LYS	1	0.924	0.970	15.974	0.512	0.512	0.000	0.000	0.000	0.000
53	A	316	ILE	0	-0.013	0.017	15.124	0.056	0.056	0.000	0.000	0.000	0.000
54	A	317	PRO	0	-0.033	-0.040	19.191	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	318	GLY	0	0.048	0.021	22.869	0.020	0.020	0.000	0.000	0.000	0.000
56	A	319	PHE	0	0.034	0.017	17.808	0.004	0.004	0.000	0.000	0.000	0.000
57	A	320	VAL	0	0.010	-0.005	21.398	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	321	GLU	-1	-0.974	-0.979	23.244	-0.107	-0.107	0.000	0.000	0.000	0.000
59	A	322	LEU	0	-0.050	-0.005	21.652	0.021	0.021	0.000	0.000	0.000	0.000
60	A	323	SER	0	0.023	0.012	25.516	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	324	LEU	0	0.075	0.013	23.075	0.000	0.000	0.000	0.000	0.000	0.000
62	A	325	PHE	0	-0.019	0.010	23.095	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	326	ASP	-1	-0.733	-0.872	22.607	-0.047	-0.047	0.000	0.000	0.000	0.000
64	A	327	GLN	0	-0.076	-0.043	19.986	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	328	VAL	0	0.055	0.018	18.366	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	329	ARG	1	0.893	0.959	17.257	0.033	0.033	0.000	0.000	0.000	0.000
67	A	330	LEU	0	-0.015	0.003	16.756	0.033	0.033	0.000	0.000	0.000	0.000
68	A	331	LEU	0	0.025	-0.007	13.341	0.032	0.032	0.000	0.000	0.000	0.000
69	A	332	GLU	-1	-0.843	-0.886	12.949	-0.166	-0.166	0.000	0.000	0.000	0.000
70	A	333	SER	0	-0.081	-0.058	12.777	0.058	0.058	0.000	0.000	0.000	0.000
71	A	334	CYS	0	-0.013	0.038	11.577	0.081	0.081	0.000	0.000	0.000	0.000
72	A	335	TRP	0	0.043	-0.001	4.073	-0.207	0.194	0.000	-0.023	-0.377	0.000
73	A	336	MET	0	0.039	0.027	3.017	-2.949	0.202	0.899	-0.749	-3.302	0.005
74	A	337	GLU	-1	-0.837	-0.915	4.964	1.401	1.551	-0.001	-0.002	-0.147	0.000
75	A	338	VAL	0	-0.018	-0.006	6.616	0.286	0.286	0.000	0.000	0.000	0.000
76	A	339	LEU	0	-0.001	0.008	2.725	-2.490	0.062	2.274	-1.213	-3.612	0.007
77	A	340	MET	0	-0.054	-0.016	2.561	-2.484	1.301	1.672	-1.549	-3.909	-0.007
78	A	341	MET	0	0.011	0.012	3.371	0.626	0.548	0.007	0.211	-0.139	0.000
79	A	342	GLY	0	-0.005	-0.001	5.398	-0.182	-0.182	0.000	0.000	0.000	0.000
80	A	343	LEU	0	0.018	0.015	2.760	-2.341	-0.464	0.315	-0.601	-1.590	0.004
81	A	344	MET	0	-0.039	-0.009	4.668	-1.246	-1.123	0.000	-0.011	-0.112	0.000
82	A	345	TRP	0	-0.011	-0.010	7.581	-0.361	-0.361	0.000	0.000	0.000	0.000
83	A	346	ARG	1	0.861	0.924	2.185	-7.747	-6.726	2.238	-1.307	-1.951	0.017
84	A	347	SER	0	-0.014	-0.008	7.730	-0.201	-0.201	0.000	0.000	0.000	0.000
85	A	348	ILE	0	-0.030	-0.004	10.433	-0.106	-0.106	0.000	0.000	0.000	0.000
86	A	349	ASP	-1	-0.905	-0.954	12.941	0.686	0.686	0.000	0.000	0.000	0.000
87	A	350	HIS	0	-0.062	-0.034	13.721	-0.125	-0.125	0.000	0.000	0.000	0.000
88	A	351	PRO	0	-0.004	-0.009	14.221	0.208	0.208	0.000	0.000	0.000	0.000
89	A	352	GLY	0	-0.007	-0.002	14.278	-0.093	-0.093	0.000	0.000	0.000	0.000
90	A	353	LYS	1	0.888	0.942	12.772	-1.018	-1.018	0.000	0.000	0.000	0.000
91	A	354	LEU	0	-0.016	-0.005	6.261	0.111	0.111	0.000	0.000	0.000	0.000
92	A	355	ILE	0	-0.012	-0.015	8.430	-0.209	-0.209	0.000	0.000	0.000	0.000
93	A	356	PHE	0	0.028	0.006	2.909	-5.558	-1.403	2.053	-1.348	-4.859	0.020
94	A	357	ALA	0	0.018	0.007	4.332	-1.784	-1.586	0.000	-0.023	-0.175	0.000
95	A	358	PRO	0	0.005	0.008	7.018	0.432	0.432	0.000	0.000	0.000	0.000
96	A	359	ASP	-1	-0.877	-0.966	9.693	-1.001	-1.001	0.000	0.000	0.000	0.000
97	A	360	LEU	0	-0.030	-0.013	5.306	-0.176	-0.176	0.000	0.000	0.000	0.000
98	A	361	VAL	0	-0.021	-0.007	7.987	0.415	0.415	0.000	0.000	0.000	0.000
99	A	362	LEU	0	0.001	0.009	7.262	-0.139	-0.139	0.000	0.000	0.000	0.000
100	A	363	ASP	-1	-0.844	-0.902	11.129	1.254	1.254	0.000	0.000	0.000	0.000
101	A	364	ARG	1	0.839	0.894	10.863	-1.095	-1.095	0.000	0.000	0.000	0.000
102	A	365	ASP	-1	-0.894	-0.970	11.326	0.893	0.893	0.000	0.000	0.000	0.000
103	A	366	GLU	-1	-0.872	-0.938	11.541	0.809	0.809	0.000	0.000	0.000	0.000
104	A	367	GLY	0	-0.007	-0.017	8.800	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	368	LYS	1	0.896	0.937	9.463	-0.932	-0.932	0.000	0.000	0.000	0.000
106	A	369	CYS	0	-0.054	-0.014	11.738	-0.154	-0.154	0.000	0.000	0.000	0.000
107	A	370	VAL	0	-0.013	-0.003	5.864	-0.163	-0.163	0.000	0.000	0.000	0.000
108	A	371	GLU	-1	-0.855	-0.928	8.306	-0.217	-0.217	0.000	0.000	0.000	0.000
109	A	372	GLY	0	0.024	0.021	6.485	-1.052	-1.052	0.000	0.000	0.000	0.000
110	A	373	ILE	0	-0.016	-0.001	2.681	-1.053	0.072	0.802	-0.421	-1.506	0.003
111	A	374	LEU	0	-0.015	-0.006	5.541	1.412	1.412	0.000	0.000	0.000	0.000
112	A	375	GLU	-1	-0.914	-0.950	7.974	0.738	0.738	0.000	0.000	0.000	0.000
113	A	376	ILE	0	0.031	0.014	2.569	-2.046	-0.575	1.323	-0.689	-2.106	0.007
114	A	377	PHE	0	0.027	-0.005	4.059	0.057	0.476	0.000	-0.035	-0.383	0.000
115	A	378	ASP	-1	-0.784	-0.864	6.835	1.243	1.243	0.000	0.000	0.000	0.000
116	A	379	MET	0	-0.059	-0.009	7.986	-0.107	-0.107	0.000	0.000	0.000	0.000
117	A	380	LEU	0	0.023	0.011	3.505	-0.942	-0.454	0.006	-0.067	-0.427	0.000
118	A	381	LEU	0	0.031	0.018	8.176	-0.530	-0.530	0.000	0.000	0.000	0.000
119	A	382	ALA	0	-0.012	0.010	11.076	-0.358	-0.358	0.000	0.000	0.000	0.000
120	A	383	THR	0	-0.010	-0.029	10.491	-0.333	-0.333	0.000	0.000	0.000	0.000
121	A	384	THR	0	0.004	-0.003	9.469	-0.195	-0.195	0.000	0.000	0.000	0.000
122	A	385	SER	0	-0.036	-0.030	11.715	-0.298	-0.298	0.000	0.000	0.000	0.000
123	A	386	ARG	1	0.890	0.957	15.156	-0.945	-0.945	0.000	0.000	0.000	0.000
124	A	387	PHE	0	0.031	0.012	11.130	-0.154	-0.154	0.000	0.000	0.000	0.000
125	A	388	ARG	1	0.899	0.947	14.761	-1.276	-1.276	0.000	0.000	0.000	0.000
126	A	389	GLU	-1	-0.967	-0.976	16.959	0.505	0.505	0.000	0.000	0.000	0.000
127	A	390	LEU	0	0.005	0.004	18.054	-0.079	-0.079	0.000	0.000	0.000	0.000
128	A	391	LYS	1	0.948	0.980	19.514	-0.547	-0.547	0.000	0.000	0.000	0.000
129	A	392	LEU	0	-0.024	0.004	13.767	-0.065	-0.065	0.000	0.000	0.000	0.000
130	A	393	GLN	0	-0.039	-0.031	17.724	-0.047	-0.047	0.000	0.000	0.000	0.000
131	A	394	HIS	0	0.090	0.036	16.557	0.022	0.022	0.000	0.000	0.000	0.000
132	A	395	LYS	1	0.929	0.962	16.999	-0.248	-0.248	0.000	0.000	0.000	0.000
133	A	396	GLU	-1	-0.739	-0.834	18.266	0.440	0.440	0.000	0.000	0.000	0.000
134	A	397	TYR	0	0.051	0.024	9.293	0.087	0.087	0.000	0.000	0.000	0.000
135	A	398	LEU	0	-0.016	0.000	13.906	0.010	0.010	0.000	0.000	0.000	0.000
136	A	399	CYS	0	-0.048	-0.020	15.621	-0.052	-0.052	0.000	0.000	0.000	0.000
137	A	400	VAL	0	0.050	0.009	12.719	-0.024	-0.024	0.000	0.000	0.000	0.000
138	A	401	LYS	1	0.859	0.925	9.057	-0.076	-0.076	0.000	0.000	0.000	0.000
139	A	402	ALA	0	0.015	0.003	12.251	-0.056	-0.056	0.000	0.000	0.000	0.000
140	A	403	MET	0	-0.044	-0.024	15.135	-0.027	-0.027	0.000	0.000	0.000	0.000
141	A	404	ILE	0	-0.023	-0.006	9.937	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	405	LEU	0	0.007	0.015	13.185	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	406	LEU	0	-0.028	-0.033	13.962	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	407	ASN	0	-0.027	-0.010	16.540	-0.073	-0.073	0.000	0.000	0.000	0.000
145	A	408	SER	0	-0.009	-0.013	13.997	0.064	0.064	0.000	0.000	0.000	0.000
146	A	409	SER	0	-0.007	0.008	15.837	0.016	0.016	0.000	0.000	0.000	0.000
147	A	410	MET	0	0.040	0.007	18.760	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	411	TYR	0	-0.034	-0.016	21.061	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	412	PRO	0	0.049	0.020	21.317	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	413	LEU	0	-0.030	-0.014	22.750	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	414	VAL	0	-0.033	-0.010	26.136	0.004	0.004	0.000	0.000	0.000	0.000
152	A	415	THR	0	-0.009	-0.025	29.242	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	416	ALA	0	-0.046	-0.018	31.612	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	417	THR	0	-0.078	-0.045	27.001	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	418	GLN	0	-0.037	-0.008	27.079	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	419	ASP	-1	-0.782	-0.882	29.891	-0.068	-0.068	0.000	0.000	0.000	0.000
157	A	420	ALA	0	-0.013	-0.009	32.035	0.012	0.012	0.000	0.000	0.000	0.000
158	A	421	ASP	-1	-0.873	-0.933	31.654	-0.042	-0.042	0.000	0.000	0.000	0.000
159	A	422	SER	0	0.002	-0.019	26.386	0.003	0.003	0.000	0.000	0.000	0.000
160	A	423	SER	0	0.050	0.043	27.311	0.011	0.011	0.000	0.000	0.000	0.000
161	A	424	ARG	1	0.908	0.946	27.998	0.004	0.004	0.000	0.000	0.000	0.000
162	A	425	LYS	1	0.803	0.896	27.409	0.077	0.077	0.000	0.000	0.000	0.000
163	A	426	LEU	0	0.052	0.043	20.885	0.006	0.006	0.000	0.000	0.000	0.000
164	A	427	ALA	0	0.024	0.018	24.166	0.021	0.021	0.000	0.000	0.000	0.000
165	A	428	HIS	0	-0.019	-0.010	26.195	0.021	0.021	0.000	0.000	0.000	0.000
166	A	429	LEU	0	0.004	0.001	22.093	0.009	0.009	0.000	0.000	0.000	0.000
167	A	430	LEU	0	0.001	0.005	19.570	0.016	0.016	0.000	0.000	0.000	0.000
168	A	431	ASN	0	0.022	0.006	22.611	0.044	0.044	0.000	0.000	0.000	0.000
169	A	432	ALA	0	0.001	0.015	24.948	0.011	0.011	0.000	0.000	0.000	0.000
170	A	433	VAL	0	-0.019	-0.016	18.685	0.008	0.008	0.000	0.000	0.000	0.000
171	A	434	THR	0	-0.015	-0.006	22.111	0.042	0.042	0.000	0.000	0.000	0.000
172	A	435	ASP	-1	-0.910	-0.961	23.135	0.147	0.147	0.000	0.000	0.000	0.000
173	A	436	ALA	0	-0.088	-0.046	22.775	0.001	0.001	0.000	0.000	0.000	0.000
174	A	437	LEU	0	0.037	0.013	19.356	0.010	0.010	0.000	0.000	0.000	0.000
175	A	438	VAL	0	0.005	0.002	22.594	0.012	0.012	0.000	0.000	0.000	0.000
176	A	439	TRP	0	-0.029	-0.012	25.169	0.001	0.001	0.000	0.000	0.000	0.000
177	A	440	VAL	0	-0.032	-0.030	21.988	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	441	ILE	0	-0.013	-0.003	22.479	0.005	0.005	0.000	0.000	0.000	0.000
179	A	442	ALA	0	0.016	0.035	25.805	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	443	LYS	1	0.874	0.941	27.942	-0.145	-0.145	0.000	0.000	0.000	0.000
181	A	444	SER	0	-0.102	-0.059	26.697	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	445	GLY	0	0.018	0.011	28.715	0.002	0.002	0.000	0.000	0.000	0.000
183	A	446	ILE	0	-0.037	0.001	27.657	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	447	SER	0	0.046	0.019	31.850	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	448	SER	0	0.104	0.039	32.188	0.013	0.013	0.000	0.000	0.000	0.000
186	A	449	GLN	0	0.001	-0.010	32.052	0.025	0.025	0.000	0.000	0.000	0.000
187	A	450	GLN	0	0.036	0.020	29.766	0.013	0.013	0.000	0.000	0.000	0.000
188	A	451	GLN	0	-0.029	-0.022	28.050	0.023	0.023	0.000	0.000	0.000	0.000
189	A	452	SER	0	0.001	0.006	27.059	0.016	0.016	0.000	0.000	0.000	0.000
190	A	453	MET	0	-0.032	-0.018	26.541	0.026	0.026	0.000	0.000	0.000	0.000
191	A	454	ARG	1	0.782	0.869	20.687	-0.442	-0.442	0.000	0.000	0.000	0.000
192	A	455	LEU	0	0.028	0.007	22.292	0.047	0.047	0.000	0.000	0.000	0.000
193	A	456	ALA	0	0.027	0.013	22.007	0.033	0.033	0.000	0.000	0.000	0.000
194	A	457	ASN	0	-0.047	-0.036	21.360	0.029	0.029	0.000	0.000	0.000	0.000
195	A	458	LEU	0	0.002	0.005	17.367	0.077	0.077	0.000	0.000	0.000	0.000
196	A	459	LEU	0	0.021	0.003	17.136	0.071	0.071	0.000	0.000	0.000	0.000
197	A	460	MET	0	-0.028	-0.020	18.147	0.034	0.034	0.000	0.000	0.000	0.000
198	A	461	LEU	0	-0.010	0.001	14.531	0.053	0.053	0.000	0.000	0.000	0.000
199	A	462	LEU	0	0.020	0.017	13.566	0.170	0.170	0.000	0.000	0.000	0.000
200	A	463	SER	0	-0.008	0.002	13.701	0.035	0.035	0.000	0.000	0.000	0.000
201	A	464	HIS	0	-0.020	-0.008	13.401	0.093	0.093	0.000	0.000	0.000	0.000
202	A	465	VAL	0	0.002	-0.001	8.114	0.282	0.282	0.000	0.000	0.000	0.000
203	A	466	ARG	1	0.885	0.942	9.245	-0.383	-0.383	0.000	0.000	0.000	0.000
204	A	467	HIS	0	-0.026	-0.018	10.880	0.174	0.174	0.000	0.000	0.000	0.000
205	A	468	ALA	0	0.066	0.018	6.676	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	469	SER	0	0.040	0.010	6.245	0.737	0.737	0.000	0.000	0.000	0.000
207	A	470	ASN	0	-0.009	-0.008	7.448	-0.195	-0.195	0.000	0.000	0.000	0.000
208	A	471	LYS	1	0.881	0.924	6.058	-0.448	-0.448	0.000	0.000	0.000	0.000
209	A	472	GLY	0	0.034	0.006	3.284	-1.387	-0.652	0.128	-0.314	-0.549	0.001
210	A	473	MET	0	-0.030	-0.019	3.851	-2.686	-1.636	0.114	-0.277	-0.887	-0.001
211	A	474	GLU	-1	-0.865	-0.902	6.137	-0.449	-0.449	0.000	0.000	0.000	0.000
212	A	475	HIS	0	-0.043	-0.014	1.750	-24.672	-32.191	20.769	-7.290	-5.960	-0.061
213	A	476	LEU	0	0.025	0.001	2.090	-2.784	-0.793	5.805	-2.074	-5.723	0.007
214	A	477	LEU	0	-0.026	-0.015	3.080	1.195	-1.067	0.403	2.513	-0.653	0.003
215	A	478	ASN	0	-0.020	0.001	5.730	0.376	0.376	0.000	0.000	0.000	0.000
216	A	479	MET	0	-0.074	-0.012	3.367	-0.966	-0.214	0.048	-0.235	-0.565	0.001
217	A	480	LYS	1	0.943	0.966	6.223	0.799	0.799	0.000	0.000	0.000	0.000
218	A	481	CYS	0	0.069	0.025	9.203	0.043	0.043	0.000	0.000	0.000	0.000
219	A	482	LYS	1	0.948	0.968	10.306	0.407	0.407	0.000	0.000	0.000	0.000
220	A	483	ASN	0	-0.112	-0.060	8.773	0.034	0.034	0.000	0.000	0.000	0.000
221	A	484	VAL	0	-0.009	-0.008	4.376	-0.076	0.102	0.000	-0.018	-0.159	0.000
222	A	485	VAL	0	0.071	0.039	6.631	0.045	0.045	0.000	0.000	0.000	0.000
223	A	486	PRO	0	0.022	0.010	6.576	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	487	VAL	0	0.012	-0.011	4.296	-0.216	-0.016	0.000	-0.011	-0.189	0.000
225	A	488	TYR	0	-0.067	-0.060	7.694	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	489	ASP	-1	-0.863	-0.937	9.755	-0.500	-0.500	0.000	0.000	0.000	0.000
227	A	490	LEU	0	0.015	0.005	9.928	0.031	0.031	0.000	0.000	0.000	0.000
228	A	491	LEU	0	-0.027	-0.007	9.959	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	492	LEU	0	-0.018	-0.017	11.868	0.095	0.095	0.000	0.000	0.000	0.000
230	A	493	GLU	-1	-0.965	-0.976	15.053	-0.643	-0.643	0.000	0.000	0.000	0.000
231	A	494	MET	0	-0.091	-0.037	10.469	0.025	0.025	0.000	0.000	0.000	0.000
232	A	495	LEU	0	-0.063	-0.035	14.608	0.063	0.063	0.000	0.000	0.000	0.000
233	A	496	ASN	0	-0.103	-0.038	17.511	0.077	0.077	0.000	0.000	0.000	0.000
234	A	497	ALA	-1	-0.974	-0.975	18.944	-0.460	-0.460	0.000	0.000	0.000	0.000

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