FMO DATABASE

FMODB ID: X1J6Z

Calculation Name: 3Q95-A-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: estriol

ligand 3-letter code: ESL

PDB ID: 3Q95

Chain ID: A

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2018-02-16

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. 1.20180117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	237
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3136489.126005
FMO2-HF: Nuclear repulsion	3038275.106779
FMO2-HF: Total energy	-98214.019225
FMO2-MP2: Total energy	-98490.848254

3D Structure

Snapshot

Ligand structure

ESL

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.
-131.118	-115.653	97.340	-49.262	-63.538	0.150

Interactive mode: IFIE and PIEDA for fragment #237(A:700:ESL)

Summations of interaction energy for fragment #237(A:700:ESL)

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.
-131.118	-115.653	97.34	-49.262	-63.538	-0.15

Interaction energy analysis for fragmet #237(A:700:ESL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.151 / q_NPA : -0.150

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	309	SER	1	0.837	0.905	30.468	-0.021	-0.021	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.122	0.071	25.683	-0.002	-0.002	0.000	0.000	0.000	0.000
3	A	311	THR	0	0.018	-0.003	29.568	0.010	0.010	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.090	0.045	27.081	-0.001	-0.001	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.841	-0.922	26.019	0.116	0.116	0.000	0.000	0.000	0.000
6	A	314	GLN	0	0.012	0.000	26.027	0.002	0.002	0.000	0.000	0.000	0.000
7	A	315	MET	0	-0.027	0.004	22.689	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.026	-0.003	21.367	0.000	0.000	0.000	0.000	0.000	0.000
9	A	317	SER	0	-0.036	-0.022	21.070	0.006	0.006	0.000	0.000	0.000	0.000
10	A	318	ALA	0	0.011	0.008	21.231	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.035	-0.016	17.198	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.001	0.001	16.591	0.007	0.007	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.925	-0.961	16.874	0.012	0.012	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.097	-0.041	16.001	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.845	-0.915	12.008	0.199	0.199	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.034	0.002	8.502	-0.055	-0.055	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.005	-0.005	10.057	0.144	0.144	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.005	-0.007	7.331	-0.179	-0.179	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.029	-0.007	6.220	0.176	0.176	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.013	0.002	7.314	0.213	0.213	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.034	0.016	7.180	-0.381	-0.381	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.893	-0.957	8.227	-0.673	-0.673	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.067	-0.036	10.673	0.129	0.129	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.779	-0.856	12.143	-0.070	-0.070	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.031	-0.024	15.893	0.027	0.027	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.108	-0.075	17.663	0.023	0.023	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.962	0.978	14.293	0.183	0.183	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.043	-0.024	16.321	0.036	0.036	0.000	0.000	0.000	0.000
29	A	337	PHE	0	-0.010	-0.008	11.171	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	338	SER	0	0.012	0.004	12.556	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.821	-0.924	8.960	-0.601	-0.601	0.000	0.000	0.000	0.000
32	A	340	ALA	0	0.062	0.028	8.995	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	341	SER	0	-0.012	-0.015	9.685	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	342	MET	0	-0.022	0.010	6.257	0.010	0.010	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.063	0.027	2.387	-4.216	-2.524	2.182	-1.142	-2.731	0.017
36	A	344	GLY	0	0.006	0.036	5.288	-0.128	-0.128	0.000	0.000	0.000	0.000
37	A	345	LEU	0	-0.059	-0.026	7.199	-0.269	-0.269	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.025	-0.014	2.142	-3.272	-1.146	2.724	-0.827	-4.022	0.002
39	A	347	THR	0	0.028	-0.022	2.518	-7.463	-4.147	1.652	-1.659	-3.309	-0.026
40	A	348	ASN	0	0.038	0.042	4.123	-0.647	-0.500	0.001	-0.013	-0.135	0.000
41	A	349	LEU	0	-0.053	-0.019	2.458	-0.735	0.884	0.595	-0.519	-1.694	0.002
42	A	350	ALA	0	0.027	0.006	2.385	-3.057	-1.288	2.407	-1.175	-3.001	0.002
43	A	351	ASP	-1	-0.910	-0.964	3.538	-0.727	-0.554	0.059	0.053	-0.284	0.001
44	A	352	ARG	1	0.858	0.911	6.553	2.140	2.140	0.000	0.000	0.000	0.000
45	A	353	GLU	-1	-0.834	-0.873	1.370	-39.480	-66.536	58.802	-26.838	-4.908	-0.134
46	A	354	LEU	0	0.044	0.033	5.712	0.895	0.895	0.000	0.000	0.000	0.000
47	A	355	VAL	0	0.028	0.016	8.142	0.391	0.391	0.000	0.000	0.000	0.000
48	A	356	HIS	0	-0.045	-0.037	8.261	0.383	0.383	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.018	0.007	6.769	0.278	0.278	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.047	0.028	9.703	0.204	0.204	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.096	-0.053	12.848	0.172	0.172	0.000	0.000	0.000	0.000
52	A	360	TRP	0	0.003	0.005	11.594	0.068	0.068	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.069	0.036	13.578	0.072	0.072	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.904	0.949	15.166	0.348	0.348	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.873	0.935	16.423	0.243	0.243	0.000	0.000	0.000	0.000
56	A	364	VAL	0	0.006	0.028	15.908	0.036	0.036	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.015	-0.022	18.806	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.011	0.002	22.298	0.014	0.014	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.040	0.014	17.537	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	368	VAL	0	-0.034	-0.031	21.431	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.943	-0.959	23.296	-0.059	-0.059	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.047	-0.011	21.671	0.006	0.006	0.000	0.000	0.000	0.000
63	A	371	THR	0	0.048	0.038	25.332	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.025	-0.002	22.087	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	373	HIS	0	0.003	-0.012	22.165	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.859	-0.926	21.550	-0.120	-0.120	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.110	-0.072	19.607	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.011	0.001	17.352	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	377	HIS	0	0.034	0.033	16.364	-0.042	-0.042	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.047	-0.021	16.129	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	379	LEU	0	-0.024	-0.021	12.610	0.013	0.013	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.909	-0.954	12.012	-0.386	-0.386	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.096	-0.035	11.322	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.030	0.011	10.793	0.018	0.018	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.033	0.008	4.029	-0.490	-0.013	0.002	-0.036	-0.443	0.000
76	A	384	LEU	0	0.023	0.017	2.272	-2.290	-0.366	1.709	-0.525	-3.108	-0.004
77	A	385	GLU	-1	-0.850	-0.940	4.316	0.403	0.602	0.000	-0.024	-0.174	0.000
78	A	386	ILE	0	-0.030	-0.012	6.749	0.339	0.339	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.004	0.006	2.456	-3.658	-0.379	2.982	-1.541	-4.720	0.010
80	A	388	MET	0	-0.045	-0.015	2.489	-3.358	0.367	2.861	-1.552	-5.034	-0.017
81	A	389	ILE	0	-0.003	0.006	3.829	0.277	0.405	0.009	0.057	-0.194	0.000
82	A	390	GLY	0	0.019	0.006	5.649	-0.135	-0.135	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.007	0.008	2.311	-2.474	-0.652	2.058	-0.839	-3.041	0.003
84	A	392	VAL	0	-0.026	-0.008	4.443	-0.737	-0.623	0.000	-0.021	-0.093	0.000
85	A	393	TRP	0	-0.017	-0.022	7.402	-0.252	-0.252	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.838	0.927	2.167	-11.927	-10.025	2.152	-1.686	-2.368	0.025
87	A	395	SER	0	0.007	-0.001	7.554	-0.147	-0.147	0.000	0.000	0.000	0.000
88	A	396	MET	0	-0.021	0.036	10.182	-0.186	-0.186	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.876	-0.929	13.043	0.900	0.900	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.049	-0.024	12.971	-0.126	-0.126	0.000	0.000	0.000	0.000
91	A	399	PRO	0	0.005	-0.012	13.624	0.139	0.139	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.048	-0.021	14.142	-0.061	-0.061	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.901	0.944	11.521	-0.820	-0.820	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.029	0.014	5.084	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	403	LEU	0	-0.014	0.001	7.973	-0.171	-0.171	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.023	0.009	2.304	-4.809	-0.912	1.981	-1.241	-4.638	0.014
97	A	405	ALA	0	0.054	0.022	4.786	-0.767	-0.655	-0.001	-0.008	-0.102	0.000
98	A	406	PRO	0	0.019	0.009	7.447	0.211	0.211	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.025	-0.008	10.255	0.031	0.031	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.030	-0.015	6.492	-0.096	-0.096	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.019	0.015	8.906	0.423	0.423	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.035	-0.013	6.790	-0.246	-0.246	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.793	-0.901	10.124	1.133	1.133	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.832	0.861	10.718	-0.907	-0.907	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.076	-0.052	11.628	-0.070	-0.070	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.045	0.026	11.450	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.065	0.039	8.155	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.873	0.936	8.323	-0.740	-0.740	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.063	-0.011	10.108	-0.179	-0.179	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.005	-0.001	5.211	-0.134	-0.134	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.892	-0.937	7.532	-0.611	-0.611	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.005	-0.011	6.436	-0.822	-0.822	0.000	0.000	0.000	0.000
113	A	421	MET	0	-0.017	0.013	2.929	-2.824	-0.447	0.346	-0.899	-1.823	0.007
114	A	422	VAL	0	-0.032	-0.024	4.708	1.787	1.861	-0.001	-0.001	-0.073	0.000
115	A	423	GLU	-1	-0.897	-0.947	7.547	0.758	0.758	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.016	0.006	2.470	-3.079	-0.806	1.072	-1.051	-2.294	0.011
117	A	425	PHE	0	0.022	-0.003	4.195	-0.974	-0.545	0.000	-0.019	-0.409	0.000
118	A	426	ASP	-1	-0.749	-0.845	6.809	1.010	1.010	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.015	0.007	7.222	-0.343	-0.343	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.067	0.027	2.763	-1.263	-0.349	0.207	-0.173	-0.948	0.000
121	A	429	LEU	0	-0.018	-0.014	7.415	-0.328	-0.328	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.029	-0.007	10.210	-0.243	-0.243	0.000	0.000	0.000	0.000
123	A	431	THR	0	-0.010	-0.025	9.115	-0.255	-0.255	0.000	0.000	0.000	0.000
124	A	432	SER	0	0.041	0.026	9.624	-0.233	-0.233	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.041	-0.034	11.343	-0.210	-0.210	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.935	0.974	14.223	-0.675	-0.675	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.044	-0.004	10.656	-0.097	-0.097	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.888	0.936	13.809	-1.067	-1.067	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.097	-0.043	17.146	-0.075	-0.075	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.046	-0.010	18.187	-0.042	-0.042	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.020	0.021	19.552	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.036	-0.011	13.656	-0.045	-0.045	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.019	0.013	17.369	0.006	0.006	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.045	0.012	15.781	0.030	0.030	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.865	-0.948	16.488	0.290	0.290	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.760	-0.857	18.030	0.373	0.373	0.000	0.000	0.000	0.000
137	A	445	PHE	0	0.004	-0.005	9.092	0.013	0.013	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.025	0.017	13.526	0.020	0.020	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.047	-0.013	15.096	-0.062	-0.062	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.007	-0.008	13.771	-0.026	-0.026	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.858	0.927	9.160	-0.317	-0.317	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.030	0.006	12.428	-0.072	-0.072	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.024	-0.009	15.516	-0.041	-0.041	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.024	-0.015	10.101	-0.024	-0.024	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.021	0.005	13.621	-0.049	-0.049	0.000	0.000	0.000	0.000
146	A	454	LEU	0	0.001	-0.004	14.508	-0.041	-0.041	0.000	0.000	0.000	0.000
147	A	455	ASN	0	-0.013	-0.009	16.665	-0.035	-0.035	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.081	-0.058	12.540	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.084	0.033	15.461	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	458	VAL	0	-0.008	0.006	17.754	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.071	-0.053	20.589	0.000	0.000	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.034	-0.014	17.724	0.005	0.005	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.059	0.041	20.876	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	462	LEU	0	0.058	0.027	21.450	0.014	0.014	0.000	0.000	0.000	0.000
155	A	463	SER	0	-0.023	-0.033	24.799	0.003	0.003	0.000	0.000	0.000	0.000
156	A	464	SER	0	-0.001	0.019	28.020	0.011	0.011	0.000	0.000	0.000	0.000
157	A	465	THR	0	-0.052	-0.036	30.775	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.060	0.043	29.455	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	467	LYS	1	0.810	0.889	32.985	0.049	0.049	0.000	0.000	0.000	0.000
160	A	468	SER	0	0.054	-0.003	28.646	0.004	0.004	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.026	-0.001	29.244	0.004	0.004	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.794	-0.898	30.467	-0.030	-0.030	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.913	-0.947	28.088	-0.079	-0.079	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.896	0.954	24.968	0.053	0.053	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.910	-0.956	26.812	0.018	0.018	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.019	-0.001	26.314	0.018	0.018	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.047	0.022	21.731	0.009	0.009	0.000	0.000	0.000	0.000
168	A	476	HIS	0	0.002	-0.007	24.271	0.023	0.023	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.908	0.971	26.013	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.028	-0.004	22.579	0.011	0.011	0.000	0.000	0.000	0.000
171	A	479	LEU	0	0.011	-0.001	19.656	0.018	0.018	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.888	-0.934	23.297	0.103	0.103	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.883	0.952	25.640	-0.056	-0.056	0.000	0.000	0.000	0.000
174	A	482	ILE	0	-0.016	-0.007	19.373	0.011	0.011	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.006	-0.003	22.975	0.029	0.029	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.929	-0.967	24.419	0.115	0.115	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.064	-0.050	23.141	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.017	0.004	19.413	0.010	0.010	0.000	0.000	0.000	0.000
179	A	487	ILE	0	0.012	0.016	23.549	0.009	0.009	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.064	-0.026	27.016	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.002	-0.003	21.619	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.030	-0.009	22.733	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.024	-0.016	26.788	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.909	0.959	28.464	-0.141	-0.141	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.032	-0.009	26.790	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.004	0.003	28.927	0.006	0.006	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.046	-0.005	26.525	0.000	0.000	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.027	0.014	30.923	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.073	0.014	31.968	0.009	0.009	0.000	0.000	0.000	0.000
190	A	498	GLN	0	0.001	0.004	31.884	0.009	0.009	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.037	0.007	29.375	0.003	0.003	0.000	0.000	0.000	0.000
192	A	500	GLN	0	-0.004	-0.003	27.880	0.015	0.015	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.036	0.012	26.930	0.020	0.020	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.042	-0.024	26.668	0.019	0.019	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.756	0.849	20.588	-0.372	-0.372	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.052	0.028	22.218	0.031	0.031	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.020	0.003	21.848	0.019	0.019	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.043	-0.034	20.647	0.039	0.039	0.000	0.000	0.000	0.000
199	A	507	LEU	0	-0.001	0.004	17.502	0.055	0.055	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.018	0.011	16.874	0.046	0.046	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.038	-0.023	17.731	0.005	0.005	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.036	-0.012	12.573	0.034	0.034	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.054	0.019	12.991	0.091	0.091	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.019	0.011	13.114	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	513	HIS	0	-0.021	-0.016	10.852	-0.065	-0.065	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.021	0.006	7.957	0.132	0.132	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.990	1.009	8.910	-0.115	-0.115	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.050	-0.021	9.898	-0.198	-0.198	0.000	0.000	0.000	0.000
209	A	517	MET	0	-0.011	-0.010	6.103	0.071	0.071	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.068	0.034	5.349	0.151	0.151	0.000	0.000	0.000	0.000
211	A	519	ASN	0	0.008	0.002	6.173	-0.444	-0.444	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.918	0.962	6.838	-0.468	-0.468	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.016	0.000	2.781	-1.091	-0.085	0.486	-0.589	-0.903	0.003
214	A	522	MET	0	0.045	0.027	2.679	-5.815	-3.711	0.653	-0.936	-1.822	-0.018
215	A	523	GLU	-1	-0.936	-0.969	5.216	-0.917	-0.845	-0.001	-0.002	-0.069	0.000
216	A	524	HIS	0	-0.009	0.013	2.096	-23.663	-22.542	9.820	-4.687	-6.254	-0.056
217	A	525	LEU	0	0.045	0.052	2.196	-3.914	-0.933	2.523	-1.339	-4.165	0.007
218	A	526	TYR	0	0.068	0.029	3.427	0.288	0.586	0.059	0.012	-0.368	0.001
219	A	527	SER	0	-0.071	-0.061	5.450	0.491	0.491	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.026	-0.025	3.692	0.572	0.846	0.002	-0.038	-0.238	0.000
221	A	529	LYS	1	0.987	0.999	6.382	0.945	0.945	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.083	-0.039	8.764	0.149	0.149	0.000	0.000	0.000	0.000
223	A	531	LYS	1	0.875	0.948	9.162	1.020	1.020	0.000	0.000	0.000	0.000
224	A	532	ASN	0	-0.048	-0.017	11.210	0.066	0.066	0.000	0.000	0.000	0.000
225	A	533	VAL	0	-0.025	-0.003	8.040	0.067	0.067	0.000	0.000	0.000	0.000
226	A	534	VAL	0	-0.026	-0.033	7.551	0.085	0.085	0.000	0.000	0.000	0.000
227	A	535	PRO	0	-0.044	0.000	9.756	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	536	LEU	0	-0.010	-0.002	6.099	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	537	TYR	0	0.046	0.015	8.476	0.013	0.013	0.000	0.000	0.000	0.000
230	A	538	ASP	-1	-0.877	-0.947	10.804	-0.543	-0.543	0.000	0.000	0.000	0.000
231	A	539	LEU	0	0.008	0.022	10.821	0.027	0.027	0.000	0.000	0.000	0.000
232	A	540	LEU	0	-0.003	-0.010	4.780	-0.171	0.006	-0.001	-0.004	-0.173	0.000
233	A	541	LEU	0	-0.049	-0.048	8.303	0.062	0.062	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.983	-0.969	10.200	-0.454	-0.454	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.088	-0.041	8.602	0.044	0.044	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.979	-0.981	6.119	-0.617	-0.617	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #237(A:700:ESL)