FMO DATABASE

FMODB ID: PLL79

Calculation Name: 2YJA-A-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: estradiol

ligand 3-letter code: EST

PDB ID: 2YJA

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	-3138199.984097
FMO2-HF: Nuclear repulsion	3040061.014068
FMO2-HF: Total energy	-98138.970029
FMO2-MP2: Total energy	-98415.668758

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.
-120.138	-122.166	124.207	-55.774	-66.413	0.161

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.
-120.138	-122.166	124.207	-55.774	-66.413	-0.161

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 : -0.160 / q_NPA : -0.175

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	B	309	SER	1	0.838	0.903	30.291	-0.059	-0.059	0.000	0.000	0.000	0.000
2	B	310	LEU	0	0.103	0.063	25.214	-0.003	-0.003	0.000	0.000	0.000	0.000
3	B	311	THR	0	0.030	0.010	29.177	0.006	0.006	0.000	0.000	0.000	0.000
4	B	312	ALA	0	0.078	0.031	26.787	0.002	0.002	0.000	0.000	0.000	0.000
5	B	313	ASP	-1	-0.884	-0.946	25.561	0.140	0.140	0.000	0.000	0.000	0.000
6	B	314	GLN	0	-0.004	-0.008	25.590	0.004	0.004	0.000	0.000	0.000	0.000
7	B	315	MET	0	0.001	0.018	22.107	-0.006	-0.006	0.000	0.000	0.000	0.000
8	B	316	VAL	0	0.055	0.021	20.787	0.006	0.006	0.000	0.000	0.000	0.000
9	B	317	SER	0	-0.020	-0.013	20.565	0.009	0.009	0.000	0.000	0.000	0.000
10	B	318	ALA	0	-0.019	-0.007	21.145	-0.005	-0.005	0.000	0.000	0.000	0.000
11	B	319	LEU	0	-0.025	-0.022	17.090	-0.013	-0.013	0.000	0.000	0.000	0.000
12	B	320	LEU	0	-0.018	-0.011	16.301	0.013	0.013	0.000	0.000	0.000	0.000
13	B	321	ASP	-1	-0.911	-0.954	16.632	0.018	0.018	0.000	0.000	0.000	0.000
14	B	322	ALA	0	-0.047	-0.017	15.777	-0.035	-0.035	0.000	0.000	0.000	0.000
15	B	323	GLU	-1	-0.860	-0.904	11.278	0.406	0.406	0.000	0.000	0.000	0.000
16	B	324	PRO	0	-0.023	0.009	8.506	-0.066	-0.066	0.000	0.000	0.000	0.000
17	B	325	PRO	0	-0.006	-0.010	10.573	0.086	0.086	0.000	0.000	0.000	0.000
18	B	326	ILE	0	-0.002	0.005	8.702	-0.143	-0.143	0.000	0.000	0.000	0.000
19	B	327	LEU	0	-0.034	-0.011	6.121	0.031	0.031	0.000	0.000	0.000	0.000
20	B	328	TYR	0	0.020	0.003	7.960	0.221	0.221	0.000	0.000	0.000	0.000
21	B	329	SER	0	0.030	0.021	7.540	-0.358	-0.358	0.000	0.000	0.000	0.000
22	B	330	GLU	-1	-0.975	-0.988	8.502	-0.243	-0.243	0.000	0.000	0.000	0.000
23	B	331	TYR	0	-0.021	-0.023	11.342	0.081	0.081	0.000	0.000	0.000	0.000
24	B	332	ASP	-1	-0.938	-0.967	14.606	-0.077	-0.077	0.000	0.000	0.000	0.000
25	B	333	PRO	0	0.058	0.059	12.628	-0.006	-0.006	0.000	0.000	0.000	0.000
26	B	334	THR	0	-0.037	-0.031	15.303	0.050	0.050	0.000	0.000	0.000	0.000
27	B	335	ARG	1	0.951	0.992	16.161	-0.059	-0.059	0.000	0.000	0.000	0.000
28	B	336	PRO	0	-0.059	-0.043	16.739	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	337	PHE	0	0.065	0.020	10.830	0.011	0.011	0.000	0.000	0.000	0.000
30	B	338	SER	0	0.004	0.008	12.907	-0.016	-0.016	0.000	0.000	0.000	0.000
31	B	339	GLU	-1	-0.762	-0.898	8.490	-0.665	-0.665	0.000	0.000	0.000	0.000
32	B	340	ALA	0	0.052	0.010	8.558	0.000	0.000	0.000	0.000	0.000	0.000
33	B	341	SER	0	-0.062	-0.023	9.435	0.021	0.021	0.000	0.000	0.000	0.000
34	B	342	MET	0	-0.008	0.005	6.068	-0.026	-0.026	0.000	0.000	0.000	0.000
35	B	343	MET	0	0.058	0.028	2.618	-4.616	-2.125	1.008	-1.077	-2.423	0.013
36	B	344	GLY	0	0.033	0.032	5.188	-0.174	-0.063	-0.001	-0.001	-0.109	0.000
37	B	345	LEU	0	-0.029	-0.014	7.224	-0.256	-0.256	0.000	0.000	0.000	0.000
38	B	346	LEU	0	-0.015	-0.010	2.357	-3.587	-0.824	1.578	-0.716	-3.625	0.001
39	B	347	THR	0	0.017	-0.013	2.373	-8.111	-4.932	2.357	-1.891	-3.645	-0.029
40	B	348	ASN	0	0.009	0.017	4.038	-0.341	-0.194	0.001	-0.009	-0.139	0.000
41	B	349	LEU	0	-0.065	-0.025	2.478	-0.772	0.856	0.532	-0.503	-1.658	0.003
42	B	350	ALA	0	0.043	0.015	2.442	-3.155	-1.001	1.732	-1.083	-2.804	0.002
43	B	351	ASP	-1	-0.842	-0.938	3.641	-0.427	-0.234	0.050	0.025	-0.267	0.001
44	B	352	ARG	1	0.899	0.918	6.674	1.819	1.819	0.000	0.000	0.000	0.000
45	B	353	GLU	-1	-0.820	-0.857	1.318	-39.997	-72.718	69.956	-32.907	-4.328	-0.143
46	B	354	LEU	0	0.014	0.012	5.712	0.817	0.817	0.000	0.000	0.000	0.000
47	B	355	VAL	0	0.003	0.007	8.168	0.318	0.318	0.000	0.000	0.000	0.000
48	B	356	HIS	0	-0.045	-0.033	8.656	0.319	0.319	0.000	0.000	0.000	0.000
49	B	357	MET	0	-0.027	0.005	6.903	0.223	0.223	0.000	0.000	0.000	0.000
50	B	358	ILE	0	0.059	0.042	9.906	0.163	0.163	0.000	0.000	0.000	0.000
51	B	359	ASN	0	-0.049	-0.041	13.336	0.110	0.110	0.000	0.000	0.000	0.000
52	B	360	TRP	0	0.020	0.011	11.505	0.075	0.075	0.000	0.000	0.000	0.000
53	B	361	ALA	0	0.036	0.009	13.447	0.054	0.054	0.000	0.000	0.000	0.000
54	B	362	LYS	1	0.906	0.952	15.094	0.185	0.185	0.000	0.000	0.000	0.000
55	B	363	ARG	1	0.852	0.933	17.015	0.037	0.037	0.000	0.000	0.000	0.000
56	B	364	VAL	0	0.004	0.022	15.472	0.030	0.030	0.000	0.000	0.000	0.000
57	B	365	PRO	0	-0.053	-0.044	18.457	-0.015	-0.015	0.000	0.000	0.000	0.000
58	B	366	GLY	0	0.017	0.017	21.993	0.014	0.014	0.000	0.000	0.000	0.000
59	B	367	PHE	0	0.043	0.017	17.409	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	368	VAL	0	-0.020	-0.024	21.136	-0.012	-0.012	0.000	0.000	0.000	0.000
61	B	369	ASP	-1	-0.925	-0.954	23.194	0.012	0.012	0.000	0.000	0.000	0.000
62	B	370	LEU	0	-0.063	-0.008	21.705	0.002	0.002	0.000	0.000	0.000	0.000
63	B	371	THR	0	-0.064	-0.053	25.391	-0.014	-0.014	0.000	0.000	0.000	0.000
64	B	372	LEU	0	0.014	-0.009	22.869	0.001	0.001	0.000	0.000	0.000	0.000
65	B	373	HIS	0	-0.026	-0.008	22.152	-0.012	-0.012	0.000	0.000	0.000	0.000
66	B	374	ASP	-1	-0.826	-0.920	21.427	-0.018	-0.018	0.000	0.000	0.000	0.000
67	B	375	GLN	0	-0.078	-0.047	19.545	-0.008	-0.008	0.000	0.000	0.000	0.000
68	B	376	VAL	0	0.008	0.002	17.314	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	377	HIS	0	0.013	0.016	16.475	-0.012	-0.012	0.000	0.000	0.000	0.000
70	B	378	LEU	0	-0.071	-0.033	16.235	0.010	0.010	0.000	0.000	0.000	0.000
71	B	379	LEU	0	-0.034	-0.027	12.546	0.031	0.031	0.000	0.000	0.000	0.000
72	B	380	GLU	-1	-0.876	-0.948	12.137	-0.099	-0.099	0.000	0.000	0.000	0.000
73	B	381	CYS	0	-0.099	-0.024	11.529	0.011	0.011	0.000	0.000	0.000	0.000
74	B	382	ALA	0	0.012	0.005	10.973	0.019	0.019	0.000	0.000	0.000	0.000
75	B	383	TRP	0	0.044	0.019	3.910	-0.410	0.071	0.002	-0.038	-0.445	0.000
76	B	384	LEU	0	0.018	0.019	2.261	-2.299	-0.215	1.527	-0.497	-3.115	-0.004
77	B	385	GLU	-1	-0.856	-0.944	4.417	0.426	0.606	-0.001	-0.016	-0.163	0.000
78	B	386	ILE	0	-0.031	-0.017	6.710	0.307	0.307	0.000	0.000	0.000	0.000
79	B	387	LEU	0	0.000	0.009	2.514	-3.182	-0.145	2.572	-1.408	-4.201	0.007
80	B	388	MET	0	-0.047	-0.022	2.388	-2.585	0.373	4.084	-1.592	-5.450	-0.016
81	B	389	ILE	0	-0.014	-0.004	3.776	0.227	0.391	0.009	0.038	-0.212	0.000
82	B	390	GLY	0	0.022	0.016	5.496	-0.228	-0.228	0.000	0.000	0.000	0.000
83	B	391	LEU	0	0.013	0.014	2.200	-2.787	-1.142	2.710	-1.009	-3.347	0.004
84	B	392	VAL	0	-0.018	0.000	4.460	-1.010	-0.887	0.000	-0.022	-0.101	0.000
85	B	393	TRP	0	0.007	0.003	7.491	-0.327	-0.327	0.000	0.000	0.000	0.000
86	B	394	ARG	1	0.844	0.920	2.069	-13.137	-11.692	3.264	-2.010	-2.700	0.029
87	B	395	SER	0	-0.023	-0.021	7.537	-0.223	-0.223	0.000	0.000	0.000	0.000
88	B	396	MET	0	-0.028	0.021	10.179	-0.211	-0.211	0.000	0.000	0.000	0.000
89	B	397	GLU	-1	-0.989	-0.994	13.170	0.528	0.528	0.000	0.000	0.000	0.000
90	B	398	HIS	0	-0.017	-0.003	12.487	-0.136	-0.136	0.000	0.000	0.000	0.000
91	B	399	PRO	0	-0.014	-0.017	13.268	0.088	0.088	0.000	0.000	0.000	0.000
92	B	400	GLY	0	-0.035	-0.013	14.032	-0.056	-0.056	0.000	0.000	0.000	0.000
93	B	401	LYS	1	0.898	0.938	11.582	-0.666	-0.666	0.000	0.000	0.000	0.000
94	B	402	LEU	0	0.031	0.014	5.139	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	403	LEU	0	-0.016	-0.007	8.325	-0.147	-0.147	0.000	0.000	0.000	0.000
96	B	404	PHE	0	0.030	0.010	2.590	-5.814	-1.454	2.873	-1.621	-5.612	0.022
97	B	405	ALA	0	0.045	0.023	4.645	-0.598	-0.485	-0.001	-0.011	-0.101	0.000
98	B	406	PRO	0	-0.002	-0.002	7.299	0.153	0.153	0.000	0.000	0.000	0.000
99	B	407	ASN	0	-0.015	0.006	10.329	0.012	0.012	0.000	0.000	0.000	0.000
100	B	408	LEU	0	-0.014	-0.010	6.244	-0.089	-0.089	0.000	0.000	0.000	0.000
101	B	409	LEU	0	0.007	0.010	8.891	0.448	0.448	0.000	0.000	0.000	0.000
102	B	410	LEU	0	-0.032	-0.007	6.679	-0.268	-0.268	0.000	0.000	0.000	0.000
103	B	411	ASP	-1	-0.828	-0.935	10.496	0.592	0.592	0.000	0.000	0.000	0.000
104	B	412	ARG	1	0.859	0.873	10.653	-0.281	-0.281	0.000	0.000	0.000	0.000
105	B	413	ASN	0	-0.087	-0.057	11.595	-0.148	-0.148	0.000	0.000	0.000	0.000
106	B	414	GLN	0	0.039	0.030	11.167	0.000	0.000	0.000	0.000	0.000	0.000
107	B	415	GLY	0	0.076	0.044	8.137	-0.051	-0.051	0.000	0.000	0.000	0.000
108	B	416	LYS	1	0.889	0.937	8.324	-0.326	-0.326	0.000	0.000	0.000	0.000
109	B	417	CYS	0	-0.075	-0.019	9.964	-0.044	-0.044	0.000	0.000	0.000	0.000
110	B	418	VAL	0	-0.014	-0.004	4.790	-0.131	-0.026	-0.001	-0.003	-0.101	0.000
111	B	419	GLU	-1	-0.923	-0.958	7.935	-0.707	-0.707	0.000	0.000	0.000	0.000
112	B	420	GLY	0	0.028	0.009	6.631	-0.618	-0.618	0.000	0.000	0.000	0.000
113	B	421	MET	0	-0.027	0.012	2.120	-1.392	-1.253	4.173	-0.606	-3.706	0.004
114	B	422	VAL	0	-0.034	-0.028	5.175	0.593	0.667	-0.001	0.000	-0.074	0.000
115	B	423	GLU	-1	-0.865	-0.938	7.776	-0.198	-0.198	0.000	0.000	0.000	0.000
116	B	424	ILE	0	0.021	0.012	2.168	-0.693	-0.460	2.790	-0.436	-2.587	0.001
117	B	425	PHE	0	0.016	-0.012	4.102	0.102	0.526	0.000	-0.026	-0.397	0.000
118	B	426	ASP	-1	-0.753	-0.832	6.652	0.525	0.525	0.000	0.000	0.000	0.000
119	B	427	MET	0	-0.026	-0.001	7.549	0.031	0.031	0.000	0.000	0.000	0.000
120	B	428	LEU	0	0.085	0.036	2.970	-1.028	-0.062	0.173	-0.184	-0.955	0.000
121	B	429	LEU	0	0.005	0.009	7.214	-0.076	-0.076	0.000	0.000	0.000	0.000
122	B	430	ALA	0	-0.027	0.001	10.061	-0.095	-0.095	0.000	0.000	0.000	0.000
123	B	431	THR	0	-0.015	-0.022	9.038	-0.141	-0.141	0.000	0.000	0.000	0.000
124	B	432	SER	0	0.002	0.004	9.378	-0.120	-0.120	0.000	0.000	0.000	0.000
125	B	433	SER	0	-0.050	-0.059	11.144	-0.141	-0.141	0.000	0.000	0.000	0.000
126	B	434	ARG	1	0.921	0.967	14.103	-0.478	-0.478	0.000	0.000	0.000	0.000
127	B	435	PHE	0	0.058	0.004	10.443	-0.087	-0.087	0.000	0.000	0.000	0.000
128	B	436	ARG	1	0.963	0.995	14.749	-0.729	-0.729	0.000	0.000	0.000	0.000
129	B	437	MET	0	-0.072	-0.036	17.069	-0.055	-0.055	0.000	0.000	0.000	0.000
130	B	438	MET	0	-0.054	-0.010	18.142	-0.036	-0.036	0.000	0.000	0.000	0.000
131	B	439	ASN	0	0.007	0.013	19.460	-0.008	-0.008	0.000	0.000	0.000	0.000
132	B	440	LEU	0	-0.032	-0.008	13.611	-0.033	-0.033	0.000	0.000	0.000	0.000
133	B	441	GLN	0	0.011	0.005	17.289	0.010	0.010	0.000	0.000	0.000	0.000
134	B	442	GLY	0	0.063	0.022	15.681	0.037	0.037	0.000	0.000	0.000	0.000
135	B	443	GLU	-1	-0.887	-0.955	16.246	0.319	0.319	0.000	0.000	0.000	0.000
136	B	444	GLU	-1	-0.768	-0.852	17.876	0.349	0.349	0.000	0.000	0.000	0.000
137	B	445	PHE	0	0.017	-0.001	8.875	0.015	0.015	0.000	0.000	0.000	0.000
138	B	446	VAL	0	0.027	0.013	13.492	0.030	0.030	0.000	0.000	0.000	0.000
139	B	447	CYS	0	-0.043	-0.010	14.967	-0.045	-0.045	0.000	0.000	0.000	0.000
140	B	448	LEU	0	-0.006	-0.001	13.748	-0.025	-0.025	0.000	0.000	0.000	0.000
141	B	449	LYS	1	0.854	0.915	9.047	-0.595	-0.595	0.000	0.000	0.000	0.000
142	B	450	SER	0	-0.011	-0.014	12.310	-0.060	-0.060	0.000	0.000	0.000	0.000
143	B	451	ILE	0	0.003	-0.007	15.444	-0.039	-0.039	0.000	0.000	0.000	0.000
144	B	452	ILE	0	-0.022	-0.009	9.925	-0.028	-0.028	0.000	0.000	0.000	0.000
145	B	453	LEU	0	-0.012	0.010	13.669	-0.042	-0.042	0.000	0.000	0.000	0.000
146	B	454	LEU	0	0.001	-0.006	14.561	-0.042	-0.042	0.000	0.000	0.000	0.000
147	B	455	ASN	0	0.007	-0.009	16.787	-0.040	-0.040	0.000	0.000	0.000	0.000
148	B	456	SER	0	-0.090	-0.059	12.424	-0.014	-0.014	0.000	0.000	0.000	0.000
149	B	457	GLY	0	0.093	0.027	15.423	-0.019	-0.019	0.000	0.000	0.000	0.000
150	B	458	VAL	0	0.000	0.018	17.651	-0.019	-0.019	0.000	0.000	0.000	0.000
151	B	459	TYR	0	-0.085	-0.052	20.110	-0.013	-0.013	0.000	0.000	0.000	0.000
152	B	460	THR	0	-0.037	-0.028	17.622	-0.004	-0.004	0.000	0.000	0.000	0.000
153	B	461	PHE	0	0.068	0.070	20.845	-0.007	-0.007	0.000	0.000	0.000	0.000
154	B	462	LEU	0	0.018	0.004	23.029	0.000	0.000	0.000	0.000	0.000	0.000
155	B	463	SER	0	0.002	-0.020	25.788	0.007	0.007	0.000	0.000	0.000	0.000
156	B	464	SER	0	-0.013	-0.014	28.373	0.002	0.002	0.000	0.000	0.000	0.000
157	B	465	THR	0	0.011	0.009	30.105	0.001	0.001	0.000	0.000	0.000	0.000
158	B	466	LEU	0	0.035	0.003	32.573	0.002	0.002	0.000	0.000	0.000	0.000
159	B	467	LYS	1	0.998	1.018	30.444	0.010	0.010	0.000	0.000	0.000	0.000
160	B	468	SER	0	0.042	0.022	27.426	0.005	0.005	0.000	0.000	0.000	0.000
161	B	469	LEU	0	-0.070	-0.036	28.779	0.006	0.006	0.000	0.000	0.000	0.000
162	B	470	GLU	-1	-0.943	-0.967	30.652	0.008	0.008	0.000	0.000	0.000	0.000
163	B	471	GLU	-1	-0.746	-0.863	25.531	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	472	LYS	1	0.942	0.966	25.338	-0.012	-0.012	0.000	0.000	0.000	0.000
165	B	473	ASP	-1	-0.886	-0.910	26.571	0.054	0.054	0.000	0.000	0.000	0.000
166	B	474	HIS	0	-0.040	-0.016	25.433	0.010	0.010	0.000	0.000	0.000	0.000
167	B	475	ILE	0	0.034	0.008	21.581	0.009	0.009	0.000	0.000	0.000	0.000
168	B	476	HIS	0	0.012	0.001	23.879	0.023	0.023	0.000	0.000	0.000	0.000
169	B	477	ARG	1	0.859	0.923	25.765	-0.043	-0.043	0.000	0.000	0.000	0.000
170	B	478	VAL	0	-0.040	-0.015	22.356	0.008	0.008	0.000	0.000	0.000	0.000
171	B	479	LEU	0	0.002	-0.010	19.377	0.019	0.019	0.000	0.000	0.000	0.000
172	B	480	ASP	-1	-0.900	-0.942	23.073	0.119	0.119	0.000	0.000	0.000	0.000
173	B	481	LYS	1	0.890	0.947	25.624	-0.087	-0.087	0.000	0.000	0.000	0.000
174	B	482	ILE	0	0.007	0.015	19.184	0.006	0.006	0.000	0.000	0.000	0.000
175	B	483	THR	0	-0.010	0.000	22.784	0.026	0.026	0.000	0.000	0.000	0.000
176	B	484	ASP	-1	-0.932	-0.967	24.224	0.123	0.123	0.000	0.000	0.000	0.000
177	B	485	THR	0	-0.083	-0.059	22.928	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	486	LEU	0	0.003	-0.002	19.112	0.007	0.007	0.000	0.000	0.000	0.000
179	B	487	ILE	0	0.000	0.003	23.262	0.004	0.004	0.000	0.000	0.000	0.000
180	B	488	HIS	0	0.005	0.003	26.773	-0.004	-0.004	0.000	0.000	0.000	0.000
181	B	489	LEU	0	-0.009	-0.006	21.605	-0.006	-0.006	0.000	0.000	0.000	0.000
182	B	490	MET	0	-0.027	0.001	22.395	-0.005	-0.005	0.000	0.000	0.000	0.000
183	B	491	ALA	0	-0.002	-0.005	26.612	-0.005	-0.005	0.000	0.000	0.000	0.000
184	B	492	LYS	1	0.906	0.945	28.078	-0.166	-0.166	0.000	0.000	0.000	0.000
185	B	493	ALA	0	-0.041	-0.004	26.588	-0.004	-0.004	0.000	0.000	0.000	0.000
186	B	494	GLY	0	-0.012	0.003	28.725	0.001	0.001	0.000	0.000	0.000	0.000
187	B	495	LEU	0	-0.038	-0.004	26.431	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	496	THR	0	0.012	0.002	30.711	-0.010	-0.010	0.000	0.000	0.000	0.000
189	B	497	LEU	0	0.064	0.016	31.620	0.008	0.008	0.000	0.000	0.000	0.000
190	B	498	GLN	0	0.013	0.016	31.549	0.003	0.003	0.000	0.000	0.000	0.000
191	B	499	GLN	0	0.016	0.004	29.143	0.004	0.004	0.000	0.000	0.000	0.000
192	B	500	GLN	0	0.004	-0.006	27.501	0.014	0.014	0.000	0.000	0.000	0.000
193	B	501	HIS	0	0.050	0.015	26.560	0.014	0.014	0.000	0.000	0.000	0.000
194	B	502	GLN	0	-0.045	-0.027	26.619	0.016	0.016	0.000	0.000	0.000	0.000
195	B	503	ARG	1	0.744	0.833	20.358	-0.333	-0.333	0.000	0.000	0.000	0.000
196	B	504	LEU	0	0.040	0.020	21.982	0.028	0.028	0.000	0.000	0.000	0.000
197	B	505	ALA	0	0.025	0.010	21.655	0.017	0.017	0.000	0.000	0.000	0.000
198	B	506	GLN	0	-0.048	-0.035	20.657	0.029	0.029	0.000	0.000	0.000	0.000
199	B	507	LEU	0	0.003	0.004	17.128	0.033	0.033	0.000	0.000	0.000	0.000
200	B	508	LEU	0	0.034	0.009	16.721	0.038	0.038	0.000	0.000	0.000	0.000
201	B	509	LEU	0	-0.031	-0.012	17.369	0.002	0.002	0.000	0.000	0.000	0.000
202	B	510	ILE	0	-0.046	-0.016	12.802	0.002	0.002	0.000	0.000	0.000	0.000
203	B	511	LEU	0	0.045	0.017	12.734	0.058	0.058	0.000	0.000	0.000	0.000
204	B	512	SER	0	-0.020	0.007	12.983	-0.018	-0.018	0.000	0.000	0.000	0.000
205	B	513	HIS	0	-0.034	-0.019	10.487	-0.109	-0.109	0.000	0.000	0.000	0.000
206	B	514	ILE	0	0.022	0.000	7.441	0.023	0.023	0.000	0.000	0.000	0.000
207	B	515	ARG	1	0.956	1.007	8.542	-0.168	-0.168	0.000	0.000	0.000	0.000
208	B	516	HIS	0	-0.039	-0.017	9.865	-0.092	-0.092	0.000	0.000	0.000	0.000
209	B	517	MET	0	-0.005	-0.008	5.807	-0.020	-0.020	0.000	0.000	0.000	0.000
210	B	518	SER	0	0.055	0.028	5.374	-0.158	-0.158	0.000	0.000	0.000	0.000
211	B	519	ASN	0	0.015	0.006	6.133	-0.227	-0.227	0.000	0.000	0.000	0.000
212	B	520	LYS	1	0.854	0.929	6.546	0.248	0.248	0.000	0.000	0.000	0.000
213	B	521	GLY	0	0.022	-0.001	2.385	-0.951	-0.464	1.334	-0.757	-1.064	0.002
214	B	522	MET	0	0.048	0.035	2.687	-2.547	-0.671	0.696	-0.545	-2.027	-0.021
215	B	523	GLU	-1	-0.906	-0.954	5.183	-0.375	-0.287	-0.001	-0.003	-0.084	0.000
216	B	524	HIS	0	-0.063	-0.013	1.811	-15.892	-22.538	17.992	-5.484	-5.863	-0.043
217	B	525	LEU	0	0.065	0.035	2.168	-3.488	-0.301	2.714	-1.448	-4.452	0.004
218	B	526	TYR	0	0.053	0.028	3.497	-1.086	-0.796	0.086	0.086	-0.463	0.002
219	B	527	SER	0	-0.028	-0.007	6.222	0.175	0.175	0.000	0.000	0.000	0.000
220	B	528	MET	0	0.010	-0.008	4.010	-0.027	0.187	0.000	-0.020	-0.195	0.000
221	B	529	LYS	1	0.939	0.984	6.261	0.155	0.155	0.000	0.000	0.000	0.000
222	B	530	CYS	0	-0.095	-0.065	8.522	-0.054	-0.054	0.000	0.000	0.000	0.000
223	B	531	LYS	1	0.904	0.968	9.533	0.610	0.610	0.000	0.000	0.000	0.000
224	B	532	ASN	0	-0.052	-0.022	11.343	0.018	0.018	0.000	0.000	0.000	0.000
225	B	533	VAL	0	-0.025	-0.005	8.840	0.007	0.007	0.000	0.000	0.000	0.000
226	B	534	VAL	0	-0.011	-0.015	5.953	-0.007	-0.007	0.000	0.000	0.000	0.000
227	B	535	PRO	0	-0.036	0.008	9.147	0.034	0.034	0.000	0.000	0.000	0.000
228	B	536	LEU	0	-0.004	-0.019	5.983	-0.025	-0.025	0.000	0.000	0.000	0.000
229	B	537	TYR	0	-0.020	-0.004	9.626	0.016	0.016	0.000	0.000	0.000	0.000
230	B	538	ASP	-1	-0.879	-0.963	11.110	-0.229	-0.229	0.000	0.000	0.000	0.000
231	B	539	LEU	0	0.016	0.035	11.057	0.030	0.030	0.000	0.000	0.000	0.000
232	B	540	LEU	0	-0.006	-0.014	4.844	0.036	0.036	0.000	0.000	0.000	0.000
233	B	541	LEU	0	-0.114	-0.064	8.384	0.136	0.136	0.000	0.000	0.000	0.000
234	B	542	GLU	-1	-0.947	-0.966	10.308	-0.181	-0.181	0.000	0.000	0.000	0.000
235	B	543	MET	0	-0.075	-0.026	8.701	0.042	0.042	0.000	0.000	0.000	0.000
236	B	544	LEU	-1	-0.973	-0.985	5.499	0.006	0.006	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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