FMO DATABASE

FMODB ID: NP7KP

Calculation Name: 2YJA-B-Xray7

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: estradiol

ligand 3-letter code: EST

PDB ID: 2YJA

Chain ID: B

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2017-02-24

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	BioStationViewer:StructureComplemation (agonist templeate: 1A52)
Water	A bridging water among Glu353, Arg394 and ligand.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	238
LigandCharge	EST=0
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3143360.729793
FMO2-HF: Nuclear repulsion	3045145.647252
FMO2-HF: Total energy	-98215.082541
FMO2-MP2: Total energy	-98491.995374

3D Structure

Snapshot

Ligand structure

EST

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.
-134.833	-145.228	156.636	-80.615	-65.628	0.192

Interactive mode: IFIE and PIEDA for fragment #237(B:1550:EST)

Summations of interaction energy for fragment #237(B:1550:EST)

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.
-134.833	-145.228	156.636	-80.615	-65.628	-0.192

Interaction energy analysis for fragmet #237(B:1550:EST)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.194 / q_NPA : ******

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].	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	309	SER	1	0.836	30.303	-0.105	-0.105	0.000	0.000	0.000	0.000
2	B	310	LEU	0	0.106	25.240	-0.005	-0.005	0.000	0.000	0.000	0.000
3	B	311	THR	0	0.030	29.177	0.005	0.005	0.000	0.000	0.000	0.000
4	B	312	ALA	0	0.077	26.789	0.006	0.006	0.000	0.000	0.000	0.000
5	B	313	ASP	-1	-0.882	25.561	0.197	0.197	0.000	0.000	0.000	0.000
6	B	314	GLN	0	-0.006	25.590	0.009	0.009	0.000	0.000	0.000	0.000
7	B	315	MET	0	0.000	22.106	0.003	0.003	0.000	0.000	0.000	0.000
8	B	316	VAL	0	0.055	20.784	0.015	0.015	0.000	0.000	0.000	0.000
9	B	317	SER	0	-0.021	20.565	0.019	0.019	0.000	0.000	0.000	0.000
10	B	318	ALA	0	-0.018	21.159	0.003	0.003	0.000	0.000	0.000	0.000
11	B	319	LEU	0	-0.027	17.089	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	320	LEU	0	-0.017	16.321	0.033	0.033	0.000	0.000	0.000	0.000
13	B	321	ASP	-1	-0.899	16.638	0.162	0.162	0.000	0.000	0.000	0.000
14	B	322	ALA	0	-0.046	15.780	-0.027	-0.027	0.000	0.000	0.000	0.000
15	B	323	GLU	-1	-0.853	11.295	0.772	0.772	0.000	0.000	0.000	0.000
16	B	324	PRO	0	-0.024	8.502	-0.087	-0.087	0.000	0.000	0.000	0.000
17	B	325	PRO	0	-0.006	10.525	0.074	0.074	0.000	0.000	0.000	0.000
18	B	326	ILE	0	0.002	8.661	-0.039	-0.039	0.000	0.000	0.000	0.000
19	B	327	LEU	0	-0.037	6.031	-0.073	-0.073	0.000	0.000	0.000	0.000
20	B	328	TYR	0	0.024	7.897	0.240	0.240	0.000	0.000	0.000	0.000
21	B	329	SER	0	0.029	7.536	-0.347	-0.347	0.000	0.000	0.000	0.000
22	B	330	GLU	-1	-0.978	8.499	-0.240	-0.240	0.000	0.000	0.000	0.000
23	B	331	TYR	0	-0.020	11.339	0.066	0.066	0.000	0.000	0.000	0.000
24	B	332	ASP	-1	-0.936	14.604	-0.070	-0.070	0.000	0.000	0.000	0.000
25	B	333	PRO	0	0.057	12.627	-0.013	-0.013	0.000	0.000	0.000	0.000
26	B	334	THR	0	-0.038	15.303	0.052	0.052	0.000	0.000	0.000	0.000
27	B	335	ARG	1	0.946	16.160	-0.019	-0.019	0.000	0.000	0.000	0.000
28	B	336	PRO	0	-0.052	16.739	0.003	0.003	0.000	0.000	0.000	0.000
29	B	337	PHE	0	0.039	10.808	0.008	0.008	0.000	0.000	0.000	0.000
30	B	338	SER	0	0.014	12.701	-0.020	-0.020	0.000	0.000	0.000	0.000
31	B	339	GLU	-1	-0.783	8.461	-0.924	-0.924	0.000	0.000	0.000	0.000
32	B	340	ALA	0	0.057	8.562	-0.046	-0.046	0.000	0.000	0.000	0.000
33	B	341	SER	0	-0.017	9.433	-0.008	-0.008	0.000	0.000	0.000	0.000
34	B	342	MET	0	-0.018	6.069	-0.026	-0.026	0.000	0.000	0.000	0.000
35	B	343	MET	0	0.056	2.614	-4.765	-2.231	1.015	-1.101	-2.448	0.013
36	B	344	GLY	0	0.032	5.186	-0.210	-0.099	-0.001	-0.001	-0.109	0.000
37	B	345	LEU	0	-0.033	7.224	-0.223	-0.223	0.000	0.000	0.000	0.000
38	B	346	LEU	0	-0.017	2.354	-3.491	-0.736	1.581	-0.717	-3.618	0.001
39	B	347	THR	0	0.018	2.374	-8.244	-5.002	2.343	-1.893	-3.691	-0.029
40	B	348	ASN	0	0.012	4.041	-0.173	-0.024	0.001	-0.011	-0.139	0.000
41	B	349	LEU	0	-0.063	2.479	-0.881	0.816	0.545	-0.532	-1.710	0.003
42	B	350	ALA	0	0.041	2.440	-2.874	-0.696	1.726	-1.090	-2.814	0.002
43	B	351	ASP	-1	-0.838	3.640	-0.121	0.057	0.050	0.030	-0.258	0.001
44	B	352	ARG	1	0.900	6.670	1.584	1.584	0.000	0.000	0.000	0.000
45	B	353	GLU	-1	-0.731	1.231	-50.705	-91.434	98.973	-56.614	-1.631	-0.176
46	B	354	LEU	0	0.016	5.653	0.722	0.722	0.000	0.000	0.000	0.000
47	B	355	VAL	0	0.002	8.136	0.247	0.247	0.000	0.000	0.000	0.000
48	B	356	HIS	0	-0.046	8.607	0.249	0.249	0.000	0.000	0.000	0.000
49	B	357	MET	0	-0.025	6.917	0.139	0.139	0.000	0.000	0.000	0.000
50	B	358	ILE	0	0.060	9.893	0.102	0.102	0.000	0.000	0.000	0.000
51	B	359	ASN	0	-0.050	13.316	0.056	0.056	0.000	0.000	0.000	0.000
52	B	360	TRP	0	0.018	11.502	0.061	0.061	0.000	0.000	0.000	0.000
53	B	361	ALA	0	0.038	13.435	0.024	0.024	0.000	0.000	0.000	0.000
54	B	362	LYS	1	0.905	15.104	0.030	0.030	0.000	0.000	0.000	0.000
55	B	363	ARG	1	0.838	17.012	-0.133	-0.133	0.000	0.000	0.000	0.000
56	B	364	VAL	0	-0.007	15.502	0.023	0.023	0.000	0.000	0.000	0.000
57	B	365	PRO	0	-0.039	18.478	-0.027	-0.027	0.000	0.000	0.000	0.000
58	B	366	GLY	0	0.016	22.025	0.013	0.013	0.000	0.000	0.000	0.000
59	B	367	PHE	0	0.043	17.422	-0.011	-0.011	0.000	0.000	0.000	0.000
60	B	368	VAL	0	-0.023	21.132	-0.016	-0.016	0.000	0.000	0.000	0.000
61	B	369	ASP	-1	-0.924	23.202	0.068	0.068	0.000	0.000	0.000	0.000
62	B	370	LEU	0	-0.062	21.725	-0.005	-0.005	0.000	0.000	0.000	0.000
63	B	371	THR	0	-0.066	25.401	-0.012	-0.012	0.000	0.000	0.000	0.000
64	B	372	LEU	0	0.017	22.860	0.004	0.004	0.000	0.000	0.000	0.000
65	B	373	HIS	0	-0.030	22.153	-0.010	-0.010	0.000	0.000	0.000	0.000
66	B	374	ASP	-1	-0.824	21.427	0.017	0.017	0.000	0.000	0.000	0.000
67	B	375	GLN	0	-0.080	19.552	0.004	0.004	0.000	0.000	0.000	0.000
68	B	376	VAL	0	0.006	17.322	0.012	0.012	0.000	0.000	0.000	0.000
69	B	377	HIS	0	0.015	16.475	-0.009	-0.009	0.000	0.000	0.000	0.000
70	B	378	LEU	0	-0.069	16.234	0.007	0.007	0.000	0.000	0.000	0.000
71	B	379	LEU	0	-0.033	12.565	0.040	0.040	0.000	0.000	0.000	0.000
72	B	380	GLU	-1	-0.876	12.136	-0.057	-0.057	0.000	0.000	0.000	0.000
73	B	381	CYS	0	-0.098	11.528	-0.010	-0.010	0.000	0.000	0.000	0.000
74	B	382	ALA	0	0.015	10.976	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	383	TRP	0	0.042	3.911	-0.395	0.089	0.002	-0.039	-0.447	0.000
76	B	384	LEU	0	0.014	2.261	-2.235	-0.143	1.538	-0.500	-3.130	-0.004
77	B	385	GLU	-1	-0.844	4.417	0.364	0.544	-0.001	-0.017	-0.162	0.000
78	B	386	ILE	0	-0.033	6.708	0.309	0.309	0.000	0.000	0.000	0.000
79	B	387	LEU	0	-0.015	2.517	-3.184	-0.113	2.610	-1.423	-4.258	0.007
80	B	388	MET	0	-0.038	2.377	-2.799	0.328	4.087	-1.683	-5.531	-0.018
81	B	389	ILE	0	-0.012	3.772	0.233	0.397	0.009	0.039	-0.212	0.000
82	B	390	GLY	0	0.030	5.510	-0.277	-0.277	0.000	0.000	0.000	0.000
83	B	391	LEU	0	0.009	2.210	-2.751	-1.114	2.705	-0.984	-3.359	0.004
84	B	392	VAL	0	-0.020	4.457	-1.035	-0.910	0.000	-0.023	-0.102	0.000
85	B	393	TRP	0	0.007	7.493	-0.348	-0.348	0.000	0.000	0.000	0.000
86	B	394	ARG	1	0.795	2.094	-13.950	-12.698	3.033	-1.725	-2.560	0.024
87	B	395	SER	0	-0.024	7.526	-0.257	-0.257	0.000	0.000	0.000	0.000
88	B	396	MET	0	-0.025	10.175	-0.227	-0.227	0.000	0.000	0.000	0.000
89	B	397	GLU	-1	-0.991	13.166	0.592	0.592	0.000	0.000	0.000	0.000
90	B	398	HIS	0	-0.019	12.494	-0.155	-0.155	0.000	0.000	0.000	0.000
91	B	399	PRO	0	-0.014	13.267	0.066	0.066	0.000	0.000	0.000	0.000
92	B	400	GLY	0	-0.036	14.068	-0.052	-0.052	0.000	0.000	0.000	0.000
93	B	401	LYS	1	0.898	11.589	-0.612	-0.612	0.000	0.000	0.000	0.000
94	B	402	LEU	0	0.028	5.141	0.013	0.013	0.000	0.000	0.000	0.000
95	B	403	LEU	0	-0.012	8.323	-0.179	-0.179	0.000	0.000	0.000	0.000
96	B	404	PHE	0	0.027	2.593	-5.563	-1.252	2.868	-1.563	-5.617	0.021
97	B	405	ALA	0	0.048	4.627	-0.235	-0.145	-0.001	-0.014	-0.075	0.000
98	B	406	PRO	0	0.003	7.266	0.066	0.066	0.000	0.000	0.000	0.000
99	B	407	ASN	0	-0.022	10.328	0.008	0.008	0.000	0.000	0.000	0.000
100	B	408	LEU	0	-0.014	6.240	-0.119	-0.119	0.000	0.000	0.000	0.000
101	B	409	LEU	0	0.007	8.890	0.435	0.435	0.000	0.000	0.000	0.000
102	B	410	LEU	0	-0.031	6.680	-0.272	-0.272	0.000	0.000	0.000	0.000
103	B	411	ASP	-1	-0.829	10.497	0.466	0.466	0.000	0.000	0.000	0.000
104	B	412	ARG	1	0.859	10.653	-0.160	-0.160	0.000	0.000	0.000	0.000
105	B	413	ASN	0	-0.089	11.596	-0.166	-0.166	0.000	0.000	0.000	0.000
106	B	414	GLN	0	0.039	11.168	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	415	GLY	0	0.074	8.132	-0.073	-0.073	0.000	0.000	0.000	0.000
108	B	416	LYS	1	0.889	8.325	-0.215	-0.215	0.000	0.000	0.000	0.000
109	B	417	CYS	0	-0.073	9.967	-0.018	-0.018	0.000	0.000	0.000	0.000
110	B	418	VAL	0	-0.010	4.799	-0.126	-0.022	-0.001	-0.003	-0.100	0.000
111	B	419	GLU	-1	-0.924	7.937	-0.878	-0.878	0.000	0.000	0.000	0.000
112	B	420	GLY	0	0.029	6.617	-0.671	-0.671	0.000	0.000	0.000	0.000
113	B	421	MET	0	-0.027	2.131	-1.419	-1.315	4.230	-0.606	-3.728	0.004
114	B	422	VAL	0	-0.037	5.174	0.589	0.664	-0.001	0.000	-0.074	0.000
115	B	423	GLU	-1	-0.863	7.775	-0.385	-0.385	0.000	0.000	0.000	0.000
116	B	424	ILE	0	0.016	2.165	-0.676	-0.445	2.801	-0.442	-2.590	0.001
117	B	425	PHE	0	0.019	4.101	0.106	0.532	0.000	-0.027	-0.399	0.000
118	B	426	ASP	-1	-0.750	6.653	0.389	0.389	0.000	0.000	0.000	0.000
119	B	427	MET	0	-0.027	7.550	0.056	0.056	0.000	0.000	0.000	0.000
120	B	428	LEU	0	0.083	2.991	-0.989	-0.015	0.167	-0.188	-0.954	0.000
121	B	429	LEU	0	0.008	7.212	-0.020	-0.020	0.000	0.000	0.000	0.000
122	B	430	ALA	0	-0.026	10.058	-0.059	-0.059	0.000	0.000	0.000	0.000
123	B	431	THR	0	-0.016	9.039	-0.114	-0.114	0.000	0.000	0.000	0.000
124	B	432	SER	0	0.006	9.378	-0.092	-0.092	0.000	0.000	0.000	0.000
125	B	433	SER	0	-0.049	11.145	-0.119	-0.119	0.000	0.000	0.000	0.000
126	B	434	ARG	1	0.919	14.122	-0.448	-0.448	0.000	0.000	0.000	0.000
127	B	435	PHE	0	0.057	10.447	-0.084	-0.084	0.000	0.000	0.000	0.000
128	B	436	ARG	1	0.960	14.804	-0.689	-0.689	0.000	0.000	0.000	0.000
129	B	437	MET	0	-0.070	17.070	-0.051	-0.051	0.000	0.000	0.000	0.000
130	B	438	MET	0	-0.055	18.144	-0.036	-0.036	0.000	0.000	0.000	0.000
131	B	439	ASN	0	0.009	19.470	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	440	LEU	0	-0.032	13.611	-0.030	-0.030	0.000	0.000	0.000	0.000
133	B	441	GLN	0	0.013	17.288	0.019	0.019	0.000	0.000	0.000	0.000
134	B	442	GLY	0	0.064	15.682	0.042	0.042	0.000	0.000	0.000	0.000
135	B	443	GLU	-1	-0.887	16.246	0.417	0.417	0.000	0.000	0.000	0.000
136	B	444	GLU	-1	-0.765	17.877	0.393	0.393	0.000	0.000	0.000	0.000
137	B	445	PHE	0	0.020	8.881	0.017	0.017	0.000	0.000	0.000	0.000
138	B	446	VAL	0	0.026	13.494	0.042	0.042	0.000	0.000	0.000	0.000
139	B	447	CYS	0	-0.047	14.967	-0.045	-0.045	0.000	0.000	0.000	0.000
140	B	448	LEU	0	-0.004	13.750	-0.028	-0.028	0.000	0.000	0.000	0.000
141	B	449	LYS	1	0.855	9.052	-0.989	-0.989	0.000	0.000	0.000	0.000
142	B	450	SER	0	-0.016	12.313	-0.062	-0.062	0.000	0.000	0.000	0.000
143	B	451	ILE	0	0.004	15.448	-0.050	-0.050	0.000	0.000	0.000	0.000
144	B	452	ILE	0	-0.024	9.924	-0.038	-0.038	0.000	0.000	0.000	0.000
145	B	453	LEU	0	-0.007	13.672	-0.052	-0.052	0.000	0.000	0.000	0.000
146	B	454	LEU	0	-0.002	14.565	-0.054	-0.054	0.000	0.000	0.000	0.000
147	B	455	ASN	0	0.008	16.777	-0.050	-0.050	0.000	0.000	0.000	0.000
148	B	456	SER	0	-0.090	12.474	-0.019	-0.019	0.000	0.000	0.000	0.000
149	B	457	GLY	0	0.085	15.423	-0.031	-0.031	0.000	0.000	0.000	0.000
150	B	458	VAL	0	0.001	17.652	-0.023	-0.023	0.000	0.000	0.000	0.000
151	B	459	TYR	0	-0.087	20.106	-0.015	-0.015	0.000	0.000	0.000	0.000
152	B	460	THR	0	-0.040	17.611	-0.006	-0.006	0.000	0.000	0.000	0.000
153	B	461	PHE	0	0.066	20.848	-0.008	-0.008	0.000	0.000	0.000	0.000
154	B	462	LEU	0	0.027	23.031	-0.004	-0.004	0.000	0.000	0.000	0.000
155	B	463	SER	0	0.005	25.790	0.009	0.009	0.000	0.000	0.000	0.000
156	B	464	SER	0	0.027	27.974	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	465	THR	0	-0.030	29.894	0.003	0.003	0.000	0.000	0.000	0.000
158	B	466	LEU	0	0.021	32.434	0.003	0.003	0.000	0.000	0.000	0.000
159	B	467	LYS	1	1.001	30.450	-0.022	-0.022	0.000	0.000	0.000	0.000
160	B	468	SER	0	0.043	27.437	0.006	0.006	0.000	0.000	0.000	0.000
161	B	469	LEU	0	-0.072	28.780	0.006	0.006	0.000	0.000	0.000	0.000
162	B	470	GLU	-1	-0.940	30.651	0.035	0.035	0.000	0.000	0.000	0.000
163	B	471	GLU	-1	-0.744	25.532	0.043	0.043	0.000	0.000	0.000	0.000
164	B	472	LYS	1	0.940	25.339	-0.024	-0.024	0.000	0.000	0.000	0.000
165	B	473	ASP	-1	-0.882	26.572	0.081	0.081	0.000	0.000	0.000	0.000
166	B	474	HIS	0	-0.037	25.430	0.007	0.007	0.000	0.000	0.000	0.000
167	B	475	ILE	0	0.031	21.573	0.013	0.013	0.000	0.000	0.000	0.000
168	B	476	HIS	0	0.012	23.872	0.027	0.027	0.000	0.000	0.000	0.000
169	B	477	ARG	1	0.860	25.764	-0.070	-0.070	0.000	0.000	0.000	0.000
170	B	478	VAL	0	-0.043	22.363	0.008	0.008	0.000	0.000	0.000	0.000
171	B	479	LEU	0	0.004	19.370	0.022	0.022	0.000	0.000	0.000	0.000
172	B	480	ASP	-1	-0.893	23.076	0.148	0.148	0.000	0.000	0.000	0.000
173	B	481	LYS	1	0.887	25.627	-0.130	-0.130	0.000	0.000	0.000	0.000
174	B	482	ILE	0	0.005	19.186	0.007	0.007	0.000	0.000	0.000	0.000
175	B	483	THR	0	-0.015	22.787	0.023	0.023	0.000	0.000	0.000	0.000
176	B	484	ASP	-1	-0.933	24.227	0.157	0.157	0.000	0.000	0.000	0.000
177	B	485	THR	0	-0.084	22.946	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	486	LEU	0	0.006	19.114	0.007	0.007	0.000	0.000	0.000	0.000
179	B	487	ILE	0	0.001	23.264	0.002	0.002	0.000	0.000	0.000	0.000
180	B	488	HIS	0	0.006	26.774	-0.009	-0.009	0.000	0.000	0.000	0.000
181	B	489	LEU	0	-0.014	21.604	-0.008	-0.008	0.000	0.000	0.000	0.000
182	B	490	MET	0	-0.028	22.397	-0.009	-0.009	0.000	0.000	0.000	0.000
183	B	491	ALA	0	0.003	26.613	-0.008	-0.008	0.000	0.000	0.000	0.000
184	B	492	LYS	1	0.903	28.091	-0.214	-0.214	0.000	0.000	0.000	0.000
185	B	493	ALA	0	-0.041	26.591	-0.004	-0.004	0.000	0.000	0.000	0.000
186	B	494	GLY	0	-0.013	28.725	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	495	LEU	0	-0.036	26.426	-0.005	-0.005	0.000	0.000	0.000	0.000
188	B	496	THR	0	0.036	30.710	-0.006	-0.006	0.000	0.000	0.000	0.000
189	B	497	LEU	0	0.053	31.619	0.008	0.008	0.000	0.000	0.000	0.000
190	B	498	GLN	0	0.009	31.549	0.006	0.006	0.000	0.000	0.000	0.000
191	B	499	GLN	0	0.022	29.143	0.006	0.006	0.000	0.000	0.000	0.000
192	B	500	GLN	0	-0.002	27.503	0.015	0.015	0.000	0.000	0.000	0.000
193	B	501	HIS	0	0.048	26.560	0.014	0.014	0.000	0.000	0.000	0.000
194	B	502	GLN	0	-0.052	26.615	0.014	0.014	0.000	0.000	0.000	0.000
195	B	503	ARG	1	0.743	20.335	-0.365	-0.365	0.000	0.000	0.000	0.000
196	B	504	LEU	0	0.042	21.983	0.028	0.028	0.000	0.000	0.000	0.000
197	B	505	ALA	0	0.022	21.651	0.017	0.017	0.000	0.000	0.000	0.000
198	B	506	GLN	0	-0.052	20.660	0.027	0.027	0.000	0.000	0.000	0.000
199	B	507	LEU	0	0.003	17.128	0.027	0.027	0.000	0.000	0.000	0.000
200	B	508	LEU	0	0.036	16.717	0.036	0.036	0.000	0.000	0.000	0.000
201	B	509	LEU	0	-0.030	17.366	-0.003	-0.003	0.000	0.000	0.000	0.000
202	B	510	ILE	0	-0.047	12.807	-0.009	-0.009	0.000	0.000	0.000	0.000
203	B	511	LEU	0	0.046	12.740	0.044	0.044	0.000	0.000	0.000	0.000
204	B	512	SER	0	-0.020	12.980	-0.030	-0.030	0.000	0.000	0.000	0.000
205	B	513	HIS	0	-0.037	10.478	-0.125	-0.125	0.000	0.000	0.000	0.000
206	B	514	ILE	0	0.023	7.439	-0.006	-0.006	0.000	0.000	0.000	0.000
207	B	515	ARG	1	0.960	8.544	-0.178	-0.178	0.000	0.000	0.000	0.000
208	B	516	HIS	0	-0.040	9.865	-0.103	-0.103	0.000	0.000	0.000	0.000
209	B	517	MET	0	-0.002	5.808	-0.051	-0.051	0.000	0.000	0.000	0.000
210	B	518	SER	0	0.058	5.375	-0.213	-0.213	0.000	0.000	0.000	0.000
211	B	519	ASN	0	0.007	6.133	-0.238	-0.238	0.000	0.000	0.000	0.000
212	B	520	LYS	1	0.853	6.543	0.395	0.395	0.000	0.000	0.000	0.000
213	B	521	GLY	0	0.023	2.383	-0.966	-0.474	1.329	-0.752	-1.069	0.002
214	B	522	MET	0	0.049	2.687	-2.550	-0.672	0.693	-0.547	-2.024	-0.021
215	B	523	GLU	-1	-0.906	5.180	-0.501	-0.415	-0.001	-0.003	-0.082	0.000
216	B	524	HIS	0	-0.067	1.807	-16.081	-22.791	18.087	-5.525	-5.851	-0.042
217	B	525	LEU	0	0.064	2.177	-3.448	-0.314	2.675	-1.407	-4.402	0.004
218	B	526	TYR	0	0.049	3.511	-1.080	-0.792	0.085	0.086	-0.459	0.002
219	B	527	SER	0	-0.025	6.235	0.180	0.180	0.000	0.000	0.000	0.000
220	B	528	MET	0	0.015	3.988	-0.002	0.214	0.000	-0.021	-0.195	0.000
221	B	529	LYS	1	0.937	6.255	0.289	0.289	0.000	0.000	0.000	0.000
222	B	530	CYS	0	-0.097	8.522	-0.029	-0.029	0.000	0.000	0.000	0.000
223	B	531	LYS	1	0.904	9.536	0.788	0.788	0.000	0.000	0.000	0.000
224	B	532	ASN	0	-0.050	11.332	0.028	0.028	0.000	0.000	0.000	0.000
225	B	533	VAL	0	-0.023	8.819	0.018	0.018	0.000	0.000	0.000	0.000
226	B	534	VAL	0	-0.012	5.953	-0.014	-0.014	0.000	0.000	0.000	0.000
227	B	535	PRO	0	-0.034	9.149	0.045	0.045	0.000	0.000	0.000	0.000
228	B	536	LEU	0	-0.006	5.969	-0.045	-0.045	0.000	0.000	0.000	0.000
229	B	537	TYR	0	-0.018	9.625	0.031	0.031	0.000	0.000	0.000	0.000
230	B	538	ASP	-1	-0.879	11.107	-0.222	-0.222	0.000	0.000	0.000	0.000
231	B	539	LEU	0	0.018	11.056	0.031	0.031	0.000	0.000	0.000	0.000
232	B	540	LEU	0	-0.011	4.836	0.016	0.016	0.000	0.000	0.000	0.000
233	B	541	LEU	0	-0.114	8.379	0.100	0.100	0.000	0.000	0.000	0.000
234	B	542	GLU	-1	-0.947	10.304	-0.151	-0.151	0.000	0.000	0.000	0.000
235	B	543	MET	0	-0.077	8.708	0.045	0.045	0.000	0.000	0.000	0.000
236	B	544	LEU	-1	-0.971	5.520	-0.093	-0.093	0.000	0.000	0.000	0.000
238	B	2025	HOH	0	-0.011	2.188	-2.651	-2.992	3.489	-1.319	-1.830	0.009

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Interactive mode: IFIE and PIEDA for fragment #237(B:1550:EST)