FMO DATABASE

FMODB ID: X1JNZ

Calculation Name: 1X7R-A-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: genistein

ligand 3-letter code: GEN

PDB ID: 1X7R

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
LigandResidueName	GEN
LigandFragmentNumber	237
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3142509.150782
FMO2-HF: Nuclear repulsion	3044267.335493
FMO2-HF: Total energy	-98241.815289
FMO2-MP2: Total energy	-98518.818591

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.
-132.154	-130.234	101.957	-44.822	-59.063	0.123

Interactive mode: IFIE and PIEDA for fragment #237(A:201:GEN)

Summations of interaction energy for fragment #237(A:201: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.
-132.154	-130.234	101.957	-44.822	-59.063	-0.123

Interaction energy analysis for fragmet #237(A:201:GEN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.120 / q_NPA : -0.170

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	0.859	0.906	29.816	-0.014	-0.014	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.100	0.062	24.830	0.006	0.006	0.000	0.000	0.000	0.000
3	A	311	THR	0	0.019	0.011	28.777	0.013	0.013	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.088	0.034	26.500	-0.004	-0.004	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.866	-0.946	25.302	0.138	0.138	0.000	0.000	0.000	0.000
6	A	314	GLN	0	-0.023	-0.015	25.347	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	315	MET	0	-0.016	0.010	21.991	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.041	0.011	20.290	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	317	SER	0	0.002	-0.001	20.233	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	318	ALA	0	-0.011	0.001	20.844	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.025	-0.017	16.602	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.046	-0.034	16.162	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.966	-0.973	16.519	-0.195	-0.195	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.046	-0.010	16.023	-0.066	-0.066	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.814	-0.881	11.142	0.047	0.047	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.029	-0.017	8.408	-0.084	-0.084	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.011	0.002	10.594	0.138	0.138	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.000	-0.002	8.656	-0.324	-0.324	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.021	-0.003	6.593	0.116	0.116	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.012	-0.001	7.734	0.117	0.117	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.004	0.024	7.145	-0.371	-0.371	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.830	-0.928	8.556	-1.290	-1.290	0.000	0.000	0.000	0.000
23	A	331	TYR	0	0.006	-0.002	9.921	0.129	0.129	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.818	-0.884	11.819	-0.101	-0.101	0.000	0.000	0.000	0.000
25	A	333	PRO	0	0.009	0.028	12.025	0.095	0.095	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.030	-0.040	15.091	0.067	0.067	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.900	0.942	16.049	0.076	0.076	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.018	0.001	16.127	0.044	0.044	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.024	0.013	15.390	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	338	SER	0	-0.034	-0.030	13.436	-0.044	-0.044	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.779	-0.889	8.441	-0.583	-0.583	0.000	0.000	0.000	0.000
32	A	340	ALA	0	0.051	-0.002	8.418	0.009	0.009	0.000	0.000	0.000	0.000
33	A	341	SER	0	-0.042	-0.022	9.400	-0.074	-0.074	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.008	0.013	7.109	-0.052	-0.052	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.037	0.016	2.234	-2.072	-1.886	4.091	-1.071	-3.205	0.011
36	A	344	GLY	0	0.023	0.026	5.393	-0.496	-0.496	0.000	0.000	0.000	0.000
37	A	345	LEU	0	-0.031	-0.023	7.062	-0.676	-0.676	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.031	-0.008	2.916	-5.232	-1.211	1.913	-1.159	-4.774	0.011
39	A	347	THR	0	0.016	-0.019	2.581	-11.296	-7.234	1.080	-1.900	-3.243	-0.024
40	A	348	ASN	0	-0.025	-0.018	4.195	-0.877	-0.635	0.000	-0.014	-0.228	0.000
41	A	349	LEU	0	-0.042	-0.017	2.230	-0.424	1.094	1.127	-0.584	-2.062	0.001
42	A	350	ALA	0	0.027	0.006	2.077	-2.708	-1.275	2.319	-1.198	-2.554	-0.002
43	A	351	ASP	-1	-0.860	-0.934	4.019	-1.051	-0.697	0.028	-0.121	-0.261	0.000
44	A	352	ARG	1	0.849	0.890	6.926	3.371	3.371	0.000	0.000	0.000	0.000
45	A	353	GLU	-1	-0.829	-0.893	1.549	-43.302	-51.560	28.164	-13.596	-6.311	-0.125
46	A	354	LEU	0	0.009	0.013	5.989	1.244	1.244	0.000	0.000	0.000	0.000
47	A	355	VAL	0	0.006	0.015	8.385	0.638	0.638	0.000	0.000	0.000	0.000
48	A	356	HIS	0	-0.026	-0.028	8.594	0.600	0.600	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.015	0.018	6.928	0.471	0.471	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.055	0.033	9.762	0.375	0.375	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.056	-0.038	13.114	0.266	0.266	0.000	0.000	0.000	0.000
52	A	360	TRP	0	0.023	0.009	11.552	0.132	0.132	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.063	0.028	13.437	0.131	0.131	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.891	0.950	15.068	0.674	0.674	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.867	0.926	16.805	0.479	0.479	0.000	0.000	0.000	0.000
56	A	364	VAL	0	0.001	0.029	15.493	0.057	0.057	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.061	-0.052	18.425	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.046	0.023	22.143	0.030	0.030	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.013	0.011	17.510	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	368	VAL	0	-0.033	-0.032	21.130	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.908	-0.938	23.215	-0.091	-0.091	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.031	0.004	21.625	0.011	0.011	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.083	-0.042	25.448	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.021	-0.001	22.032	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	373	HIS	0	-0.032	-0.017	22.579	-0.039	-0.039	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.786	-0.899	22.398	-0.138	-0.138	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.100	-0.054	19.622	-0.036	-0.036	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.016	0.000	17.956	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	377	HIS	0	0.045	0.029	17.305	0.016	0.016	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.029	-0.006	16.859	0.026	0.026	0.000	0.000	0.000	0.000
71	A	379	LEU	0	-0.015	-0.020	12.555	0.045	0.045	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.912	-0.956	12.920	-0.433	-0.433	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.057	-0.014	13.183	0.054	0.054	0.000	0.000	0.000	0.000
74	A	382	ALA	0	-0.023	-0.033	11.554	0.152	0.152	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.052	0.026	4.640	-0.060	0.181	-0.001	-0.003	-0.237	0.000
76	A	384	LEU	0	0.029	0.019	3.679	-0.865	0.129	0.038	-0.193	-0.839	0.001
77	A	385	GLU	-1	-0.839	-0.941	5.101	1.596	1.718	-0.001	-0.001	-0.121	0.000
78	A	386	ILE	0	-0.017	-0.012	6.756	0.366	0.366	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.005	0.010	2.537	-2.242	-0.190	3.472	-1.414	-4.111	0.007
80	A	388	MET	0	-0.029	-0.014	2.548	-1.742	0.942	1.702	-1.278	-3.108	-0.016
81	A	389	ILE	0	0.004	0.000	3.565	0.674	0.732	0.003	0.094	-0.154	0.000
82	A	390	GLY	0	0.022	0.007	5.223	-0.206	-0.206	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.006	0.014	2.480	-2.875	-0.542	1.048	-0.877	-2.504	0.009
84	A	392	VAL	0	-0.020	0.007	4.451	-1.007	-0.885	0.000	-0.019	-0.102	0.000
85	A	393	TRP	0	0.007	0.003	7.535	-0.411	-0.411	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.868	0.931	2.026	-11.247	-10.904	4.118	-1.912	-2.549	0.026
87	A	395	SER	0	-0.045	-0.046	7.509	-0.247	-0.247	0.000	0.000	0.000	0.000
88	A	396	MET	0	-0.018	0.032	10.182	-0.181	-0.181	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.925	-0.961	13.029	0.777	0.777	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.043	-0.006	12.781	-0.154	-0.154	0.000	0.000	0.000	0.000
91	A	399	PRO	0	-0.001	-0.008	14.164	0.235	0.235	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.026	-0.016	14.357	-0.103	-0.103	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.851	0.932	12.440	-1.204	-1.204	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.037	0.018	6.014	0.040	0.040	0.000	0.000	0.000	0.000
95	A	403	LEU	0	-0.025	-0.014	8.442	-0.268	-0.268	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.019	0.005	2.925	-5.916	-1.451	1.362	-1.595	-4.232	0.024
97	A	405	ALA	0	0.055	0.023	4.632	-1.821	-1.696	-0.001	-0.009	-0.116	0.000
98	A	406	PRO	0	-0.011	0.004	7.333	0.481	0.481	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.023	-0.023	10.160	0.050	0.050	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.016	0.000	6.116	-0.057	-0.057	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.021	0.021	8.849	0.521	0.521	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.026	-0.013	7.550	-0.296	-0.296	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.814	-0.929	11.043	1.606	1.606	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.999	0.993	10.441	-1.164	-1.164	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.078	-0.057	10.710	0.017	0.017	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.019	0.022	10.164	-0.222	-0.222	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.088	0.034	7.819	-0.037	-0.037	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.871	0.931	8.264	-1.205	-1.205	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.098	-0.032	10.049	-0.263	-0.263	0.000	0.000	0.000	0.000
110	A	418	VAL	0	0.000	-0.006	4.847	-0.191	-0.191	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.900	-0.942	7.786	-0.564	-0.564	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.033	0.014	6.400	-0.944	-0.944	0.000	0.000	0.000	0.000
113	A	421	MET	0	-0.038	0.001	2.864	-1.943	-0.209	1.063	-0.716	-2.082	0.010
114	A	422	VAL	0	-0.036	-0.020	5.248	1.761	1.803	-0.001	0.000	-0.041	0.000
115	A	423	GLU	-1	-0.830	-0.917	7.689	1.086	1.086	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.037	0.006	2.312	-0.915	-0.965	3.889	-0.933	-2.906	0.012
117	A	425	PHE	0	0.002	-0.009	3.507	-0.507	0.325	0.009	-0.199	-0.643	0.001
118	A	426	ASP	-1	-0.838	-0.918	6.402	1.520	1.520	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.058	-0.007	7.369	-0.342	-0.342	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.057	0.024	3.348	-1.059	-0.458	0.014	-0.109	-0.507	0.000
121	A	429	LEU	0	-0.008	-0.002	7.940	-0.551	-0.551	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.052	-0.015	10.758	-0.399	-0.399	0.000	0.000	0.000	0.000
123	A	431	THR	0	0.005	-0.014	10.285	-0.368	-0.368	0.000	0.000	0.000	0.000
124	A	432	SER	0	0.005	0.013	10.254	-0.309	-0.309	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.046	-0.034	11.861	-0.321	-0.321	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.921	0.971	14.928	-1.083	-1.083	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.050	-0.002	10.433	-0.170	-0.170	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.935	0.974	14.637	-1.490	-1.490	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.077	-0.037	17.007	-0.147	-0.147	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.068	-0.023	18.230	-0.059	-0.059	0.000	0.000	0.000	0.000
131	A	439	ASN	0	-0.015	-0.002	19.266	-0.056	-0.056	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.054	-0.023	13.518	-0.059	-0.059	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.065	0.031	17.155	0.057	0.057	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.073	0.023	15.418	0.050	0.050	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.900	-0.962	16.233	0.335	0.335	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.763	-0.882	17.661	0.525	0.525	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.008	-0.002	8.730	0.026	0.026	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.038	0.019	13.280	0.028	0.028	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.049	-0.012	14.749	-0.080	-0.080	0.000	0.000	0.000	0.000
140	A	448	LEU	0	0.014	-0.004	13.439	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.840	0.907	9.014	-0.165	-0.165	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.016	0.000	12.064	-0.113	-0.113	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.018	-0.004	15.195	-0.047	-0.047	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.029	0.003	9.893	-0.042	-0.042	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.023	-0.002	13.408	-0.047	-0.047	0.000	0.000	0.000	0.000
146	A	454	LEU	0	-0.002	-0.009	14.292	-0.048	-0.048	0.000	0.000	0.000	0.000
147	A	455	ASN	0	-0.008	-0.016	17.095	-0.053	-0.053	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.068	-0.037	13.972	0.032	0.032	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.084	0.019	16.367	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.053	0.052	18.474	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.107	-0.065	18.635	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.045	-0.005	20.602	0.001	0.001	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.051	0.034	21.308	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	462	LEU	0	0.012	0.010	24.753	0.015	0.015	0.000	0.000	0.000	0.000
155	A	463	SER	0	0.024	0.023	28.076	0.014	0.014	0.000	0.000	0.000	0.000
156	A	464	SER	0	-0.045	-0.029	30.811	0.006	0.006	0.000	0.000	0.000	0.000
157	A	465	THR	0	-0.031	-0.012	32.143	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.012	0.026	33.189	0.004	0.004	0.000	0.000	0.000	0.000
159	A	467	LYS	1	1.047	1.006	30.910	0.125	0.125	0.000	0.000	0.000	0.000
160	A	468	SER	0	0.016	-0.021	28.540	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.019	-0.019	28.933	0.010	0.010	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.896	-0.949	30.633	-0.032	-0.032	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.813	-0.909	26.454	-0.099	-0.099	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.885	0.944	25.843	-0.025	-0.025	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.923	-0.954	26.677	0.050	0.050	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.103	-0.049	26.194	0.028	0.028	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.023	0.009	21.619	0.012	0.012	0.000	0.000	0.000	0.000
168	A	476	HIS	0	0.019	0.002	23.900	0.035	0.035	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.970	0.992	25.786	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.048	-0.016	22.514	0.013	0.013	0.000	0.000	0.000	0.000
171	A	479	LEU	0	0.009	-0.007	19.404	0.022	0.022	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.883	-0.934	23.000	0.175	0.175	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.873	0.944	25.479	-0.069	-0.069	0.000	0.000	0.000	0.000
174	A	482	ILE	0	-0.016	0.000	19.091	0.012	0.012	0.000	0.000	0.000	0.000
175	A	483	THR	0	0.012	0.011	22.600	0.047	0.047	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.915	-0.962	24.007	0.172	0.172	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.092	-0.058	22.682	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.020	0.000	18.876	0.011	0.011	0.000	0.000	0.000	0.000
179	A	487	ILE	0	-0.008	-0.002	23.000	0.016	0.016	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.022	-0.011	26.436	0.011	0.011	0.000	0.000	0.000	0.000
181	A	489	LEU	0	0.001	-0.015	21.395	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.020	0.006	23.309	0.014	0.014	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.011	0.004	26.196	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.910	0.964	26.081	-0.202	-0.202	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.049	-0.004	26.201	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.018	-0.013	28.304	0.010	0.010	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.030	0.002	25.824	0.003	0.003	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.023	-0.001	30.365	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.068	0.010	31.292	0.013	0.013	0.000	0.000	0.000	0.000
190	A	498	GLN	0	-0.013	-0.003	31.340	0.008	0.008	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.025	0.016	28.741	0.005	0.005	0.000	0.000	0.000	0.000
192	A	500	GLN	0	-0.002	-0.006	27.063	0.025	0.025	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.038	0.018	26.213	0.032	0.032	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.030	-0.022	26.276	0.039	0.039	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.776	0.886	20.250	-0.537	-0.537	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.043	0.018	21.651	0.054	0.054	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.014	0.005	21.466	0.030	0.030	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.040	-0.033	20.716	0.057	0.057	0.000	0.000	0.000	0.000
199	A	507	LEU	0	0.009	0.009	16.681	0.088	0.088	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.040	0.014	16.655	0.081	0.081	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.036	-0.016	17.864	0.023	0.023	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.030	-0.005	13.122	0.052	0.052	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.015	0.004	12.862	0.175	0.175	0.000	0.000	0.000	0.000
204	A	512	SER	0	0.020	0.020	13.684	0.029	0.029	0.000	0.000	0.000	0.000
205	A	513	HIS	0	-0.038	-0.023	13.338	0.079	0.079	0.000	0.000	0.000	0.000
206	A	514	ILE	0	-0.002	0.000	8.252	0.217	0.217	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.912	0.978	9.521	-0.409	-0.409	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.036	-0.017	11.545	-0.094	-0.094	0.000	0.000	0.000	0.000
209	A	517	MET	0	-0.004	-0.024	7.003	0.073	0.073	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.038	0.023	6.762	0.456	0.456	0.000	0.000	0.000	0.000
211	A	519	ASN	0	0.041	0.014	8.026	-0.255	-0.255	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.806	0.918	7.577	-0.743	-0.743	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.030	0.005	3.806	-1.002	-0.677	0.009	-0.101	-0.234	0.000
214	A	522	MET	0	0.026	0.023	4.187	-2.195	-1.719	0.010	-0.084	-0.402	0.000
215	A	523	GLU	-1	-0.902	-0.957	6.307	-0.535	-0.535	0.000	0.000	0.000	0.000
216	A	524	HIS	0	-0.010	0.055	1.555	-29.032	-50.641	42.608	-14.856	-6.142	-0.073
217	A	525	LEU	0	0.072	0.053	1.976	-2.887	-0.850	3.751	-1.446	-4.343	0.002
218	A	526	TYR	0	-0.040	-0.095	3.380	-0.132	-0.353	0.128	0.602	-0.510	0.002
219	A	527	SER	0	-0.075	-0.040	5.126	0.231	0.231	0.000	0.000	0.000	0.000
220	A	528	MET	0	0.011	-0.008	3.392	0.127	0.613	0.016	-0.124	-0.378	0.000
221	A	529	LYS	1	0.976	0.992	6.156	0.972	0.972	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.088	-0.056	8.078	0.099	0.099	0.000	0.000	0.000	0.000
223	A	531	LYS	1	0.792	0.913	8.609	0.886	0.886	0.000	0.000	0.000	0.000
224	A	532	ASN	0	-0.076	-0.040	10.861	0.048	0.048	0.000	0.000	0.000	0.000
225	A	533	VAL	0	-0.016	0.012	7.965	0.043	0.043	0.000	0.000	0.000	0.000
226	A	534	VAL	0	-0.025	-0.008	5.118	0.059	0.059	0.000	0.000	0.000	0.000
227	A	535	PRO	0	-0.035	-0.014	7.555	0.052	0.052	0.000	0.000	0.000	0.000
228	A	536	LEU	0	-0.004	-0.010	9.532	-0.090	-0.090	0.000	0.000	0.000	0.000
229	A	537	TYR	0	-0.024	0.024	7.706	0.027	0.027	0.000	0.000	0.000	0.000
230	A	538	ASP	-1	-0.860	-0.950	10.645	-1.047	-1.047	0.000	0.000	0.000	0.000
231	A	539	LEU	0	0.026	0.030	10.648	0.091	0.091	0.000	0.000	0.000	0.000
232	A	540	LEU	0	-0.009	-0.024	4.726	-0.204	-0.034	-0.001	-0.006	-0.164	0.000
233	A	541	LEU	0	-0.105	-0.066	8.387	0.274	0.274	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.978	-0.968	10.415	-0.715	-0.715	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.062	-0.030	9.057	0.129	0.129	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.869	-0.860	6.607	-0.385	-0.385	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #237(A:201:GEN)