FMO DATABASE

FMODB ID: PGQ51

Calculation Name: 1X7E-B-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: [5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile

ligand 3-letter code: 244

PDB ID: 1X7E

Chain ID: B

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	-3144041.877448
FMO2-HF: Nuclear repulsion	3045858.688187
FMO2-HF: Total energy	-98183.189261
FMO2-MP2: Total energy	-98460.38838

3D Structure

Snapshot

Ligand structure

244

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.
-139.552	-121.288	80.794	-36.971	-62.088	0.099

Interactive mode: IFIE and PIEDA for fragment #237(B:202:244)

Summations of interaction energy for fragment #237(B:202:244)

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.
-139.552	-121.288	80.794	-36.971	-62.088	-0.099

Interaction energy analysis for fragmet #237(B:202:244)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.101 / q_NPA : -0.129

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	0.860	0.914	30.032	0.068	0.068	0.000	0.000	0.000	0.000
2	B	310	LEU	0	0.094	0.070	25.271	0.011	0.011	0.000	0.000	0.000	0.000
3	B	311	THR	0	0.046	-0.017	29.559	0.008	0.008	0.000	0.000	0.000	0.000
4	B	312	ALA	0	0.074	0.042	27.203	-0.007	-0.007	0.000	0.000	0.000	0.000
5	B	313	ASP	-1	-0.853	-0.935	25.869	0.074	0.074	0.000	0.000	0.000	0.000
6	B	314	GLN	0	0.009	0.021	25.791	-0.008	-0.008	0.000	0.000	0.000	0.000
7	B	315	MET	0	-0.006	0.002	22.505	-0.033	-0.033	0.000	0.000	0.000	0.000
8	B	316	VAL	0	0.028	0.011	20.938	-0.014	-0.014	0.000	0.000	0.000	0.000
9	B	317	SER	0	-0.025	-0.003	20.622	-0.014	-0.014	0.000	0.000	0.000	0.000
10	B	318	ALA	0	0.007	0.006	20.934	-0.024	-0.024	0.000	0.000	0.000	0.000
11	B	319	LEU	0	-0.037	-0.029	17.332	-0.045	-0.045	0.000	0.000	0.000	0.000
12	B	320	LEU	0	-0.036	-0.020	16.353	-0.024	-0.024	0.000	0.000	0.000	0.000
13	B	321	ASP	-1	-0.951	-0.979	16.583	-0.303	-0.303	0.000	0.000	0.000	0.000
14	B	322	ALA	0	-0.032	-0.003	16.039	-0.068	-0.068	0.000	0.000	0.000	0.000
15	B	323	GLU	-1	-0.851	-0.909	11.848	-0.215	-0.215	0.000	0.000	0.000	0.000
16	B	324	PRO	0	-0.030	-0.006	8.547	-0.095	-0.095	0.000	0.000	0.000	0.000
17	B	325	PRO	0	-0.019	-0.002	9.582	0.200	0.200	0.000	0.000	0.000	0.000
18	B	326	ILE	0	0.007	-0.001	7.151	-0.434	-0.434	0.000	0.000	0.000	0.000
19	B	327	LEU	0	-0.027	-0.007	5.969	0.468	0.468	0.000	0.000	0.000	0.000
20	B	328	TYR	0	0.016	-0.007	7.368	0.406	0.406	0.000	0.000	0.000	0.000
21	B	329	SER	0	0.015	0.005	7.575	-0.634	-0.634	0.000	0.000	0.000	0.000
22	B	330	GLU	-1	-0.893	-0.923	8.394	-1.014	-1.014	0.000	0.000	0.000	0.000
23	B	331	TYR	0	-0.022	-0.022	11.386	0.251	0.251	0.000	0.000	0.000	0.000
24	B	332	ASP	-1	-0.797	-0.907	14.462	-0.093	-0.093	0.000	0.000	0.000	0.000
25	B	333	PRO	0	-0.059	0.023	13.071	0.133	0.133	0.000	0.000	0.000	0.000
26	B	334	THR	0	-0.093	-0.103	15.866	0.142	0.142	0.000	0.000	0.000	0.000
27	B	335	ARG	1	0.871	0.964	12.773	-1.498	-1.498	0.000	0.000	0.000	0.000
28	B	336	PRO	0	-0.045	-0.016	16.077	-0.099	-0.099	0.000	0.000	0.000	0.000
29	B	337	PHE	0	0.059	-0.001	12.253	0.105	0.105	0.000	0.000	0.000	0.000
30	B	338	SER	0	0.022	0.027	13.725	0.083	0.083	0.000	0.000	0.000	0.000
31	B	339	GLU	-1	-0.789	-0.911	8.242	-0.090	-0.090	0.000	0.000	0.000	0.000
32	B	340	ALA	0	0.024	-0.017	8.740	0.132	0.132	0.000	0.000	0.000	0.000
33	B	341	SER	0	-0.074	-0.037	9.382	0.088	0.088	0.000	0.000	0.000	0.000
34	B	342	MET	0	0.016	-0.007	7.684	-0.050	-0.050	0.000	0.000	0.000	0.000
35	B	343	MET	0	0.046	0.030	2.312	-2.383	-1.418	2.638	-0.913	-2.691	0.014
36	B	344	GLY	0	0.020	0.015	5.417	-0.911	-0.911	0.000	0.000	0.000	0.000
37	B	345	LEU	0	-0.039	-0.016	7.350	-0.664	-0.664	0.000	0.000	0.000	0.000
38	B	346	LEU	0	0.010	0.007	2.791	-4.690	-1.467	1.345	-1.067	-3.502	0.010
39	B	347	THR	0	0.011	-0.003	2.232	-12.747	-10.181	3.103	-2.126	-3.543	-0.031
40	B	348	ASN	0	0.038	0.033	4.056	-0.913	-0.798	0.000	-0.019	-0.096	0.000
41	B	349	LEU	0	-0.074	-0.035	2.276	-0.725	1.048	1.430	-0.788	-2.415	0.004
42	B	350	ALA	0	0.027	-0.005	2.112	-2.911	-1.684	3.499	-1.595	-3.131	-0.001
43	B	351	ASP	-1	-0.883	-0.945	3.494	-0.722	-0.643	0.088	0.158	-0.324	0.001
44	B	352	ARG	1	0.877	0.930	6.648	3.916	3.916	0.000	0.000	0.000	0.000
45	B	353	GLU	-1	-0.840	-0.906	1.636	-46.121	-50.320	21.598	-11.205	-6.195	-0.118
46	B	354	LEU	0	0.024	0.030	5.950	1.399	1.399	0.000	0.000	0.000	0.000
47	B	355	VAL	0	0.013	0.010	8.386	0.675	0.675	0.000	0.000	0.000	0.000
48	B	356	HIS	0	-0.035	-0.031	8.268	0.667	0.667	0.000	0.000	0.000	0.000
49	B	357	MET	0	-0.013	0.013	6.984	0.536	0.536	0.000	0.000	0.000	0.000
50	B	358	ILE	0	0.039	0.030	9.904	0.397	0.397	0.000	0.000	0.000	0.000
51	B	359	ASN	0	-0.113	-0.077	12.988	0.372	0.372	0.000	0.000	0.000	0.000
52	B	360	TRP	0	0.026	0.027	11.646	0.117	0.117	0.000	0.000	0.000	0.000
53	B	361	ALA	0	0.043	0.008	13.492	0.150	0.150	0.000	0.000	0.000	0.000
54	B	362	LYS	1	0.916	0.957	15.200	0.773	0.773	0.000	0.000	0.000	0.000
55	B	363	ARG	1	0.884	0.944	16.148	0.720	0.720	0.000	0.000	0.000	0.000
56	B	364	VAL	0	0.031	0.038	15.849	0.066	0.066	0.000	0.000	0.000	0.000
57	B	365	PRO	0	-0.024	-0.033	18.689	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	366	GLY	0	0.004	0.010	22.430	0.019	0.019	0.000	0.000	0.000	0.000
59	B	367	PHE	0	0.067	0.039	17.881	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	368	VAL	0	-0.042	-0.019	21.311	-0.011	-0.011	0.000	0.000	0.000	0.000
61	B	369	ASP	-1	-0.935	-0.970	23.085	-0.198	-0.198	0.000	0.000	0.000	0.000
62	B	370	LEU	0	-0.097	-0.030	21.722	0.019	0.019	0.000	0.000	0.000	0.000
63	B	371	THR	0	0.000	-0.002	25.377	-0.029	-0.029	0.000	0.000	0.000	0.000
64	B	372	LEU	0	-0.006	-0.018	22.551	-0.019	-0.019	0.000	0.000	0.000	0.000
65	B	373	HIS	0	0.022	0.012	22.724	-0.036	-0.036	0.000	0.000	0.000	0.000
66	B	374	ASP	-1	-0.814	-0.922	22.999	-0.316	-0.316	0.000	0.000	0.000	0.000
67	B	375	GLN	0	-0.037	-0.021	19.596	0.011	0.011	0.000	0.000	0.000	0.000
68	B	376	VAL	0	-0.005	-0.017	18.331	-0.044	-0.044	0.000	0.000	0.000	0.000
69	B	377	HIS	0	0.049	0.031	17.859	-0.007	-0.007	0.000	0.000	0.000	0.000
70	B	378	LEU	0	-0.042	-0.007	17.465	-0.016	-0.016	0.000	0.000	0.000	0.000
71	B	379	LEU	0	-0.021	-0.027	12.642	0.020	0.020	0.000	0.000	0.000	0.000
72	B	380	GLU	-1	-0.908	-0.953	13.224	-0.734	-0.734	0.000	0.000	0.000	0.000
73	B	381	CYS	0	-0.058	-0.020	13.587	0.004	0.004	0.000	0.000	0.000	0.000
74	B	382	ALA	0	-0.002	-0.002	11.645	0.043	0.043	0.000	0.000	0.000	0.000
75	B	383	TRP	0	0.017	0.018	5.043	0.203	0.203	0.000	0.000	0.000	0.000
76	B	384	LEU	0	0.048	0.017	3.664	-0.917	0.040	0.011	-0.138	-0.830	0.000
77	B	385	GLU	-1	-0.844	-0.910	5.635	0.749	0.749	0.000	0.000	0.000	0.000
78	B	386	ILE	0	-0.036	-0.027	7.026	0.495	0.495	0.000	0.000	0.000	0.000
79	B	387	LEU	0	0.004	0.011	2.896	-2.912	0.133	1.463	-1.075	-3.433	0.012
80	B	388	MET	0	-0.048	-0.024	2.835	-1.528	1.001	0.558	-1.048	-2.038	-0.011
81	B	389	ILE	0	-0.025	-0.006	3.940	0.535	0.698	0.000	0.012	-0.174	0.000
82	B	390	GLY	0	0.033	0.022	5.491	-0.104	-0.104	0.000	0.000	0.000	0.000
83	B	391	LEU	0	0.012	0.017	2.320	-2.744	-0.779	1.743	-1.031	-2.678	0.011
84	B	392	VAL	0	-0.003	-0.003	4.232	-0.676	-0.494	0.001	-0.042	-0.141	0.000
85	B	393	TRP	0	-0.006	-0.012	7.224	-0.314	-0.314	0.000	0.000	0.000	0.000
86	B	394	ARG	1	0.854	0.936	2.228	-11.151	-8.914	1.652	-1.614	-2.273	0.026
87	B	395	SER	0	-0.044	-0.023	7.212	0.113	0.113	0.000	0.000	0.000	0.000
88	B	396	MET	0	0.017	0.029	9.802	-0.219	-0.219	0.000	0.000	0.000	0.000
89	B	397	GLU	-1	-1.002	-0.989	12.684	0.925	0.925	0.000	0.000	0.000	0.000
90	B	398	HIS	0	-0.010	-0.005	12.309	-0.147	-0.147	0.000	0.000	0.000	0.000
91	B	399	PRO	0	0.000	-0.012	13.440	0.344	0.344	0.000	0.000	0.000	0.000
92	B	400	GLY	0	-0.016	-0.003	12.750	-0.131	-0.131	0.000	0.000	0.000	0.000
93	B	401	LYS	1	0.879	0.932	10.803	-2.048	-2.048	0.000	0.000	0.000	0.000
94	B	402	LEU	0	0.032	0.007	4.337	-0.556	-0.364	0.000	-0.022	-0.170	0.000
95	B	403	LEU	0	-0.024	-0.006	8.285	0.156	0.156	0.000	0.000	0.000	0.000
96	B	404	PHE	0	0.021	-0.002	2.642	-7.201	-2.917	1.862	-1.702	-4.444	0.025
97	B	405	ALA	0	0.051	0.023	4.545	-2.207	-2.105	-0.001	-0.013	-0.088	0.000
98	B	406	PRO	0	0.021	0.013	7.216	0.635	0.635	0.000	0.000	0.000	0.000
99	B	407	ASN	0	-0.042	-0.045	10.162	0.204	0.204	0.000	0.000	0.000	0.000
100	B	408	LEU	0	-0.028	-0.015	6.899	-0.069	-0.069	0.000	0.000	0.000	0.000
101	B	409	LEU	0	0.026	0.044	9.042	0.758	0.758	0.000	0.000	0.000	0.000
102	B	410	LEU	0	-0.031	-0.022	6.440	-0.614	-0.614	0.000	0.000	0.000	0.000
103	B	411	ASP	-1	-0.864	-0.944	9.401	2.587	2.587	0.000	0.000	0.000	0.000
104	B	412	ARG	1	0.882	0.914	9.146	-1.745	-1.745	0.000	0.000	0.000	0.000
105	B	413	ASN	0	-0.063	-0.036	9.856	-0.043	-0.043	0.000	0.000	0.000	0.000
106	B	414	GLN	0	0.050	0.029	9.903	-0.044	-0.044	0.000	0.000	0.000	0.000
107	B	415	GLY	0	0.075	0.047	7.125	0.213	0.213	0.000	0.000	0.000	0.000
108	B	416	LYS	1	0.884	0.923	7.875	-1.875	-1.875	0.000	0.000	0.000	0.000
109	B	417	CYS	0	-0.071	-0.022	10.537	-0.374	-0.374	0.000	0.000	0.000	0.000
110	B	418	VAL	0	0.020	0.026	4.778	-0.395	-0.268	-0.001	-0.003	-0.123	0.000
111	B	419	GLU	-1	-0.887	-0.948	8.003	-0.537	-0.537	0.000	0.000	0.000	0.000
112	B	420	GLY	0	0.006	0.007	6.483	-1.005	-1.005	0.000	0.000	0.000	0.000
113	B	421	MET	0	-0.047	-0.003	3.395	-4.113	-1.195	1.214	-0.968	-3.164	0.008
114	B	422	VAL	0	-0.034	-0.035	5.178	2.032	2.121	-0.001	-0.001	-0.088	0.000
115	B	423	GLU	-1	-0.881	-0.934	7.742	0.624	0.624	0.000	0.000	0.000	0.000
116	B	424	ILE	0	0.029	0.003	2.045	-0.346	-1.175	5.384	-1.104	-3.452	-0.009
117	B	425	PHE	0	0.033	0.009	2.790	-0.484	0.837	0.919	-0.526	-1.714	0.006
118	B	426	ASP	-1	-0.800	-0.874	5.356	1.901	1.937	-0.001	-0.002	-0.033	0.000
119	B	427	MET	0	-0.064	-0.009	6.484	-0.367	-0.367	0.000	0.000	0.000	0.000
120	B	428	LEU	0	0.080	0.026	2.877	-1.378	-0.826	1.542	-0.451	-1.643	0.007
121	B	429	LEU	0	-0.005	-0.004	6.992	-0.924	-0.924	0.000	0.000	0.000	0.000
122	B	430	ALA	0	-0.030	-0.011	9.440	-0.566	-0.566	0.000	0.000	0.000	0.000
123	B	431	THR	0	-0.006	-0.014	10.282	-0.525	-0.525	0.000	0.000	0.000	0.000
124	B	432	SER	0	0.013	0.022	10.109	-0.445	-0.445	0.000	0.000	0.000	0.000
125	B	433	SER	0	-0.036	-0.038	11.661	-0.419	-0.419	0.000	0.000	0.000	0.000
126	B	434	ARG	1	0.869	0.948	14.595	-1.111	-1.111	0.000	0.000	0.000	0.000
127	B	435	PHE	0	0.079	0.015	10.599	-0.202	-0.202	0.000	0.000	0.000	0.000
128	B	436	ARG	1	0.962	0.988	15.149	-1.685	-1.685	0.000	0.000	0.000	0.000
129	B	437	MET	0	-0.106	-0.039	17.027	-0.175	-0.175	0.000	0.000	0.000	0.000
130	B	438	MET	0	-0.071	-0.039	18.184	-0.096	-0.096	0.000	0.000	0.000	0.000
131	B	439	ASN	0	-0.031	-0.005	19.222	-0.087	-0.087	0.000	0.000	0.000	0.000
132	B	440	LEU	0	-0.026	-0.001	13.512	-0.070	-0.070	0.000	0.000	0.000	0.000
133	B	441	GLN	0	0.053	0.020	17.064	0.082	0.082	0.000	0.000	0.000	0.000
134	B	442	GLY	0	0.075	0.020	15.658	0.020	0.020	0.000	0.000	0.000	0.000
135	B	443	GLU	-1	-0.897	-0.956	16.440	0.252	0.252	0.000	0.000	0.000	0.000
136	B	444	GLU	-1	-0.742	-0.847	17.847	0.464	0.464	0.000	0.000	0.000	0.000
137	B	445	PHE	0	-0.041	-0.014	8.962	0.015	0.015	0.000	0.000	0.000	0.000
138	B	446	VAL	0	0.042	0.016	13.556	-0.004	-0.004	0.000	0.000	0.000	0.000
139	B	447	CYS	0	-0.057	-0.011	15.203	-0.091	-0.091	0.000	0.000	0.000	0.000
140	B	448	LEU	0	0.007	-0.010	13.898	-0.046	-0.046	0.000	0.000	0.000	0.000
141	B	449	LYS	1	0.855	0.921	9.366	0.112	0.112	0.000	0.000	0.000	0.000
142	B	450	SER	0	0.023	0.005	12.620	-0.123	-0.123	0.000	0.000	0.000	0.000
143	B	451	ILE	0	-0.035	-0.017	15.728	-0.050	-0.050	0.000	0.000	0.000	0.000
144	B	452	ILE	0	-0.018	-0.006	10.967	-0.031	-0.031	0.000	0.000	0.000	0.000
145	B	453	LEU	0	-0.004	0.002	13.857	-0.059	-0.059	0.000	0.000	0.000	0.000
146	B	454	LEU	0	0.001	0.003	14.850	-0.050	-0.050	0.000	0.000	0.000	0.000
147	B	455	ASN	0	-0.011	-0.041	17.729	-0.037	-0.037	0.000	0.000	0.000	0.000
148	B	456	SER	0	-0.082	-0.083	13.738	0.026	0.026	0.000	0.000	0.000	0.000
149	B	457	GLY	0	0.079	0.022	16.888	-0.019	-0.019	0.000	0.000	0.000	0.000
150	B	458	VAL	0	0.026	0.042	18.902	-0.009	-0.009	0.000	0.000	0.000	0.000
151	B	459	TYR	0	-0.055	-0.043	21.504	0.013	0.013	0.000	0.000	0.000	0.000
152	B	460	THR	0	-0.017	-0.007	19.391	0.003	0.003	0.000	0.000	0.000	0.000
153	B	461	PHE	0	0.036	0.020	22.166	-0.010	-0.010	0.000	0.000	0.000	0.000
154	B	462	LEU	0	-0.001	0.027	24.433	-0.005	-0.005	0.000	0.000	0.000	0.000
155	B	463	SER	0	0.006	-0.007	26.398	0.014	0.014	0.000	0.000	0.000	0.000
156	B	464	SER	0	-0.042	-0.043	28.212	0.011	0.011	0.000	0.000	0.000	0.000
157	B	465	THR	0	0.033	0.012	30.160	0.007	0.007	0.000	0.000	0.000	0.000
158	B	466	LEU	0	-0.006	0.000	32.889	0.010	0.010	0.000	0.000	0.000	0.000
159	B	467	LYS	1	0.803	0.883	34.484	0.194	0.194	0.000	0.000	0.000	0.000
160	B	468	SER	0	-0.042	-0.008	34.992	0.004	0.004	0.000	0.000	0.000	0.000
161	B	469	LEU	0	0.015	-0.017	27.652	-0.014	-0.014	0.000	0.000	0.000	0.000
162	B	470	GLU	-1	-0.801	-0.870	30.202	-0.151	-0.151	0.000	0.000	0.000	0.000
163	B	471	GLU	-1	-0.792	-0.875	26.401	-0.222	-0.222	0.000	0.000	0.000	0.000
164	B	472	LYS	1	0.870	0.937	25.935	0.125	0.125	0.000	0.000	0.000	0.000
165	B	473	ASP	-1	-0.903	-0.954	27.245	-0.080	-0.080	0.000	0.000	0.000	0.000
166	B	474	HIS	0	-0.112	-0.055	25.693	0.040	0.040	0.000	0.000	0.000	0.000
167	B	475	ILE	0	0.044	0.020	21.863	0.016	0.016	0.000	0.000	0.000	0.000
168	B	476	HIS	0	0.001	-0.012	24.138	0.010	0.010	0.000	0.000	0.000	0.000
169	B	477	ARG	1	0.945	0.986	26.453	0.080	0.080	0.000	0.000	0.000	0.000
170	B	478	VAL	0	-0.028	-0.012	22.771	0.020	0.020	0.000	0.000	0.000	0.000
171	B	479	LEU	0	-0.014	-0.012	19.836	0.026	0.026	0.000	0.000	0.000	0.000
172	B	480	ASP	-1	-0.870	-0.913	23.387	0.048	0.048	0.000	0.000	0.000	0.000
173	B	481	LYS	1	0.854	0.926	26.101	0.036	0.036	0.000	0.000	0.000	0.000
174	B	482	ILE	0	-0.039	-0.021	19.493	0.018	0.018	0.000	0.000	0.000	0.000
175	B	483	THR	0	0.017	0.003	22.583	0.050	0.050	0.000	0.000	0.000	0.000
176	B	484	ASP	-1	-0.914	-0.952	24.382	0.077	0.077	0.000	0.000	0.000	0.000
177	B	485	THR	0	-0.077	-0.055	23.149	0.009	0.009	0.000	0.000	0.000	0.000
178	B	486	LEU	0	0.042	0.008	19.264	0.019	0.019	0.000	0.000	0.000	0.000
179	B	487	ILE	0	0.000	0.010	23.239	0.029	0.029	0.000	0.000	0.000	0.000
180	B	488	HIS	0	-0.041	-0.027	26.518	0.016	0.016	0.000	0.000	0.000	0.000
181	B	489	LEU	0	-0.039	-0.023	21.351	0.003	0.003	0.000	0.000	0.000	0.000
182	B	490	MET	0	-0.051	0.001	22.263	0.014	0.014	0.000	0.000	0.000	0.000
183	B	491	ALA	0	-0.009	0.000	26.351	0.004	0.004	0.000	0.000	0.000	0.000
184	B	492	LYS	1	0.932	0.955	27.602	-0.141	-0.141	0.000	0.000	0.000	0.000
185	B	493	ALA	0	-0.033	0.007	26.422	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	494	GLY	0	-0.020	-0.013	28.548	0.015	0.015	0.000	0.000	0.000	0.000
187	B	495	LEU	0	-0.041	-0.003	25.881	0.001	0.001	0.000	0.000	0.000	0.000
188	B	496	THR	0	0.046	0.003	30.482	-0.022	-0.022	0.000	0.000	0.000	0.000
189	B	497	LEU	0	0.073	0.013	31.291	0.011	0.011	0.000	0.000	0.000	0.000
190	B	498	GLN	0	0.010	0.000	31.254	0.007	0.007	0.000	0.000	0.000	0.000
191	B	499	GLN	0	0.028	0.014	28.922	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	500	GLN	0	0.005	0.012	27.243	0.021	0.021	0.000	0.000	0.000	0.000
193	B	501	HIS	0	0.080	0.051	26.324	0.007	0.007	0.000	0.000	0.000	0.000
194	B	502	GLN	0	-0.070	-0.021	26.810	-0.007	-0.007	0.000	0.000	0.000	0.000
195	B	503	ARG	1	0.808	0.846	20.243	-0.498	-0.498	0.000	0.000	0.000	0.000
196	B	504	LEU	0	-0.016	-0.011	22.019	0.044	0.044	0.000	0.000	0.000	0.000
197	B	505	ALA	0	0.018	0.009	22.054	0.007	0.007	0.000	0.000	0.000	0.000
198	B	506	GLN	0	-0.056	-0.036	21.086	0.030	0.030	0.000	0.000	0.000	0.000
199	B	507	LEU	0	0.018	0.003	17.041	0.064	0.064	0.000	0.000	0.000	0.000
200	B	508	LEU	0	0.055	0.023	16.834	0.054	0.054	0.000	0.000	0.000	0.000
201	B	509	LEU	0	-0.039	-0.017	17.970	-0.003	-0.003	0.000	0.000	0.000	0.000
202	B	510	ILE	0	-0.014	0.004	13.245	0.018	0.018	0.000	0.000	0.000	0.000
203	B	511	LEU	0	-0.008	0.000	13.503	0.110	0.110	0.000	0.000	0.000	0.000
204	B	512	SER	0	-0.003	0.005	13.874	-0.097	-0.097	0.000	0.000	0.000	0.000
205	B	513	HIS	0	0.016	-0.007	11.742	-0.061	-0.061	0.000	0.000	0.000	0.000
206	B	514	ILE	0	0.018	0.005	8.705	0.010	0.010	0.000	0.000	0.000	0.000
207	B	515	ARG	1	0.960	1.036	8.918	-0.004	-0.004	0.000	0.000	0.000	0.000
208	B	516	HIS	0	-0.064	-0.033	9.583	-0.301	-0.301	0.000	0.000	0.000	0.000
209	B	517	MET	0	-0.018	-0.021	5.681	0.037	0.037	0.000	0.000	0.000	0.000
210	B	518	SER	0	0.029	0.028	5.228	-1.071	-1.071	0.000	0.000	0.000	0.000
211	B	519	ASN	0	0.041	0.016	6.482	-0.545	-0.545	0.000	0.000	0.000	0.000
212	B	520	LYS	1	0.917	0.958	6.519	0.754	0.754	0.000	0.000	0.000	0.000
213	B	521	GLY	0	0.043	0.006	3.275	-1.953	-1.493	0.072	-0.245	-0.286	0.000
214	B	522	MET	0	0.018	0.029	3.948	-1.524	-0.956	0.013	-0.077	-0.504	0.000
215	B	523	GLU	-1	-0.941	-0.973	6.465	-1.384	-1.384	0.000	0.000	0.000	0.000
216	B	524	HIS	0	-0.025	0.014	1.708	-25.988	-36.006	25.832	-8.870	-6.944	-0.063
217	B	525	LEU	0	0.035	0.012	2.295	-3.590	-1.276	4.534	-2.277	-4.571	0.006
218	B	526	TYR	0	0.045	0.013	3.169	2.068	0.390	0.212	2.069	-0.602	0.003
219	B	527	SER	0	-0.051	-0.024	5.663	0.923	0.923	0.000	0.000	0.000	0.000
220	B	528	MET	0	0.010	-0.011	3.218	-0.313	0.521	0.086	-0.277	-0.644	0.001
221	B	529	LYS	1	1.000	1.000	5.835	1.076	1.076	0.000	0.000	0.000	0.000
222	B	530	CYS	0	-0.102	-0.045	8.261	0.097	0.097	0.000	0.000	0.000	0.000
223	B	531	LYS	1	0.891	0.961	8.493	1.288	1.288	0.000	0.000	0.000	0.000
224	B	532	ASN	0	-0.061	-0.026	10.213	0.068	0.068	0.000	0.000	0.000	0.000
225	B	533	VAL	0	0.014	0.036	7.588	0.033	0.033	0.000	0.000	0.000	0.000
226	B	534	VAL	0	-0.049	-0.023	5.146	0.165	0.165	0.000	0.000	0.000	0.000
227	B	535	PRO	0	-0.025	-0.004	7.300	-0.042	-0.042	0.000	0.000	0.000	0.000
228	B	536	LEU	0	0.012	0.003	9.322	-0.089	-0.089	0.000	0.000	0.000	0.000
229	B	537	TYR	0	-0.001	0.021	7.529	-0.060	-0.060	0.000	0.000	0.000	0.000
230	B	538	ASP	-1	-0.862	-0.948	10.308	-1.115	-1.115	0.000	0.000	0.000	0.000
231	B	539	LEU	0	0.016	0.029	10.958	0.069	0.069	0.000	0.000	0.000	0.000
232	B	540	LEU	0	0.005	-0.023	4.642	-0.278	-0.113	-0.001	-0.011	-0.154	0.000
233	B	541	LEU	0	-0.112	-0.058	8.374	0.233	0.233	0.000	0.000	0.000	0.000
234	B	542	GLU	-1	-0.981	-0.978	10.197	-0.846	-0.846	0.000	0.000	0.000	0.000
235	B	543	MET	0	-0.067	-0.031	9.189	0.084	0.084	0.000	0.000	0.000	0.000
236	B	544	LEU	-1	-0.949	-0.963	7.034	-0.806	-0.806	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #237(B:202:244)