FMO DATABASE

FMODB ID: 8JM7Y

Calculation Name: 3OLS-A-Xray165

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: estradiol

ligand 3-letter code: EST

PDB ID: 3OLS

Chain ID: A

ChEMBL ID: CHEMBL242

UniProt ID: Q92731

Base Structure: X-ray

Registration Date: 2020-10-14

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Water(s) essential for molecular recognition.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	232
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2968996.139744
FMO2-HF: Nuclear repulsion	2873830.398229
FMO2-HF: Total energy	-95165.741515
FMO2-MP2: Total energy	-95432.711168

3D Structure

Snapshot

Ligand structure

EST

Ligand Interaction

Ligand binding energy (frag 1-230,232 : frag 231)

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.
-111.9638	-92.8949	87.8312	-39.3506	-67.5495	0.1468

Interactive mode: IFIE and PIEDA for fragment #231(A:600:EST )

Summations of interaction energy for fragment #231(A:600: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.
-111.966	-92.896	87.828	-39.354	-67.55	-0.125

Interaction energy analysis for fragmet #231(A:600:EST )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.127 / 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	A	266	GLU	0	-0.096	26.560	-0.024	-0.024	0.000	0.000	0.000	0.000
2	A	267	GLN	0	0.145	25.532	0.017	0.017	0.000	0.000	0.000	0.000
3	A	268	LEU	0	-0.004	21.970	0.000	0.000	0.000	0.000	0.000	0.000
4	A	269	VAL	0	0.031	20.788	0.009	0.009	0.000	0.000	0.000	0.000
5	A	270	LEU	0	-0.018	20.540	0.029	0.029	0.000	0.000	0.000	0.000
6	A	271	THR	0	0.058	20.646	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	272	LEU	0	-0.034	16.953	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	273	LEU	0	-0.031	16.304	0.028	0.028	0.000	0.000	0.000	0.000
9	A	274	GLU	-1	-0.960	16.778	0.159	0.159	0.000	0.000	0.000	0.000
10	A	275	ALA	0	-0.054	15.765	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	276	GLU	-1	-0.833	11.152	0.748	0.748	0.000	0.000	0.000	0.000
12	A	277	PRO	0	-0.048	8.450	-0.070	-0.070	0.000	0.000	0.000	0.000
13	A	278	PRO	0	-0.001	10.318	0.095	0.095	0.000	0.000	0.000	0.000
14	A	279	HIS	0	0.029	7.770	-0.067	-0.067	0.000	0.000	0.000	0.000
15	A	280	VAL	0	-0.012	5.737	0.066	0.066	0.000	0.000	0.000	0.000
16	A	281	LEU	0	-0.025	7.379	0.085	0.085	0.000	0.000	0.000	0.000
17	A	282	ILE	0	-0.040	6.443	-0.174	-0.174	0.000	0.000	0.000	0.000
18	A	283	SER	0	0.042	9.581	0.144	0.144	0.000	0.000	0.000	0.000
19	A	284	ARG	1	0.777	11.683	-0.298	-0.298	0.000	0.000	0.000	0.000
20	A	285	PRO	0	-0.009	11.723	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	286	SER	0	-0.007	14.832	0.038	0.038	0.000	0.000	0.000	0.000
22	A	287	ALA	0	-0.023	17.346	0.016	0.016	0.000	0.000	0.000	0.000
23	A	288	PRO	0	0.023	16.173	0.001	0.001	0.000	0.000	0.000	0.000
24	A	289	PHE	0	-0.013	9.980	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	290	THR	0	0.023	12.259	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	291	GLU	-1	-0.775	8.271	-1.004	-1.004	0.000	0.000	0.000	0.000
27	A	292	ALA	0	0.067	8.469	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	293	SER	0	-0.033	9.314	0.027	0.027	0.000	0.000	0.000	0.000
29	A	294	MET	0	0.032	6.176	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	295	MET	0	0.039	2.348	-4.731	-3.079	2.493	-1.254	-2.892	0.018
31	A	296	MET	0	-0.004	5.147	-0.042	0.093	-0.001	-0.003	-0.131	0.000
32	A	297	SER	0	-0.017	7.108	-0.200	-0.200	0.000	0.000	0.000	0.000
33	A	298	LEU	0	0.010	2.250	-3.752	-1.185	3.285	-1.059	-4.793	0.002
34	A	299	THR	0	0.014	2.439	-8.254	-4.918	2.471	-1.773	-4.035	-0.029
35	A	300	LYS	1	0.827	4.001	0.782	0.987	0.001	-0.012	-0.195	0.000
36	A	301	LEU	0	0.001	2.218	-1.055	0.538	1.173	-0.639	-2.128	0.003
37	A	302	ALA	0	0.064	2.361	-3.048	-0.909	1.970	-1.215	-2.895	0.003
38	A	303	ASP	-1	-0.814	3.538	-0.006	0.099	0.051	0.088	-0.244	0.001
39	A	304	LYS	1	0.905	6.468	1.331	1.331	0.000	0.000	0.000	0.000
40	A	305	GLU	-1	-0.757	1.428	-33.766	-53.199	42.890	-18.333	-5.124	-0.122
41	A	306	LEU	0	0.035	5.699	0.792	0.792	0.000	0.000	0.000	0.000
42	A	307	VAL	0	-0.013	8.133	0.267	0.267	0.000	0.000	0.000	0.000
43	A	308	HIS	0	-0.062	8.578	0.291	0.291	0.000	0.000	0.000	0.000
44	A	309	MET	0	-0.004	7.045	0.157	0.157	0.000	0.000	0.000	0.000
45	A	310	ILE	0	0.035	9.864	0.132	0.132	0.000	0.000	0.000	0.000
46	A	311	SER	0	-0.037	13.295	0.053	0.053	0.000	0.000	0.000	0.000
47	A	312	TRP	0	-0.029	11.548	0.067	0.067	0.000	0.000	0.000	0.000
48	A	313	ALA	0	0.057	13.556	0.028	0.028	0.000	0.000	0.000	0.000
49	A	314	LYS	1	0.908	15.227	0.012	0.012	0.000	0.000	0.000	0.000
50	A	315	LYS	1	0.945	15.859	-0.061	-0.061	0.000	0.000	0.000	0.000
51	A	316	ILE	0	-0.016	15.265	0.013	0.013	0.000	0.000	0.000	0.000
52	A	317	PRO	0	0.012	19.297	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	318	GLY	0	-0.011	23.199	0.011	0.011	0.000	0.000	0.000	0.000
54	A	319	PHE	0	0.061	17.626	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	320	VAL	0	-0.014	21.139	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	321	GLU	-1	-0.939	23.147	0.057	0.057	0.000	0.000	0.000	0.000
57	A	322	LEU	0	-0.077	21.982	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	323	SER	0	0.029	25.500	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	324	LEU	0	0.071	22.974	0.008	0.008	0.000	0.000	0.000	0.000
60	A	325	PHE	0	0.021	22.458	0.004	0.004	0.000	0.000	0.000	0.000
61	A	326	ASP	-1	-0.805	21.732	0.089	0.089	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.071	19.698	0.013	0.013	0.000	0.000	0.000	0.000
63	A	328	VAL	0	0.028	17.777	0.023	0.023	0.000	0.000	0.000	0.000
64	A	329	ARG	1	0.888	16.660	-0.059	-0.059	0.000	0.000	0.000	0.000
65	A	330	LEU	0	-0.049	16.615	0.017	0.017	0.000	0.000	0.000	0.000
66	A	331	LEU	0	-0.006	12.794	0.055	0.055	0.000	0.000	0.000	0.000
67	A	332	GLU	-1	-0.911	12.359	0.127	0.127	0.000	0.000	0.000	0.000
68	A	333	SER	0	-0.099	11.704	0.024	0.024	0.000	0.000	0.000	0.000
69	A	334	CYS	0	-0.042	11.098	0.035	0.035	0.000	0.000	0.000	0.000
70	A	335	TRP	0	0.084	4.356	-0.084	0.237	0.000	-0.009	-0.312	0.000
71	A	336	MET	0	0.040	2.457	-1.505	-0.399	2.684	-0.544	-3.246	-0.001
72	A	337	GLU	-1	-0.861	4.580	0.980	1.121	-0.001	-0.009	-0.131	0.000
73	A	338	VAL	0	-0.026	6.888	0.329	0.329	0.000	0.000	0.000	0.000
74	A	339	LEU	0	-0.031	2.766	-3.439	-0.156	2.013	-1.312	-3.983	0.012
75	A	340	MET	0	-0.046	2.418	-0.966	1.567	2.282	-1.265	-3.550	-0.009
76	A	341	MET	0	0.014	3.723	-0.181	-0.035	0.005	0.041	-0.192	0.000
77	A	342	GLY	0	-0.001	5.622	-0.415	-0.415	0.000	0.000	0.000	0.000
78	A	343	LEU	0	-0.011	2.344	-3.116	-1.276	2.523	-0.971	-3.392	0.004
79	A	344	MET	0	-0.024	4.388	-1.444	-1.296	0.000	-0.030	-0.118	0.000
80	A	345	TRP	0	0.007	7.399	-0.435	-0.435	0.000	0.000	0.000	0.000
81	A	346	ARG	1	0.774	2.294	-11.161	-9.084	1.277	-1.356	-1.999	0.019
82	A	347	SER	0	-0.003	7.406	-0.272	-0.272	0.000	0.000	0.000	0.000
83	A	348	ILE	0	-0.031	10.069	-0.242	-0.242	0.000	0.000	0.000	0.000
84	A	349	ASP	-1	-0.917	12.687	0.508	0.508	0.000	0.000	0.000	0.000
85	A	350	HIS	0	-0.052	13.016	-0.138	-0.138	0.000	0.000	0.000	0.000
86	A	351	PRO	0	0.022	13.274	0.080	0.080	0.000	0.000	0.000	0.000
87	A	352	GLY	0	-0.029	13.598	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	353	LYS	1	0.911	11.228	-0.572	-0.572	0.000	0.000	0.000	0.000
89	A	354	LEU	0	-0.001	4.795	-0.052	0.089	-0.001	-0.003	-0.138	0.000
90	A	355	ILE	0	-0.014	8.161	-0.165	-0.165	0.000	0.000	0.000	0.000
91	A	356	PHE	0	0.039	2.514	-4.772	-1.123	3.363	-1.335	-5.677	0.015
92	A	357	ALA	0	0.065	4.893	-0.699	-0.596	-0.001	-0.008	-0.095	0.000
93	A	358	PRO	0	-0.062	7.667	0.097	0.097	0.000	0.000	0.000	0.000
94	A	359	ASP	-1	-0.861	11.189	0.113	0.113	0.000	0.000	0.000	0.000
95	A	360	LEU	0	-0.060	6.381	-0.124	-0.124	0.000	0.000	0.000	0.000
96	A	361	VAL	0	-0.017	8.972	0.432	0.432	0.000	0.000	0.000	0.000
97	A	362	LEU	0	-0.013	6.505	-0.227	-0.227	0.000	0.000	0.000	0.000
98	A	363	ASP	-1	-0.816	9.984	0.556	0.556	0.000	0.000	0.000	0.000
99	A	364	ARG	1	0.846	10.107	-0.097	-0.097	0.000	0.000	0.000	0.000
100	A	365	ASP	-1	-0.884	10.923	-0.067	-0.067	0.000	0.000	0.000	0.000
101	A	366	GLU	-1	-0.763	10.624	0.153	0.153	0.000	0.000	0.000	0.000
102	A	367	GLY	0	0.048	8.154	-0.096	-0.096	0.000	0.000	0.000	0.000
103	A	368	LYS	1	0.841	8.917	-0.145	-0.145	0.000	0.000	0.000	0.000
104	A	369	CYS	0	-0.079	9.452	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	370	VAL	0	0.005	4.706	-0.088	0.019	-0.001	-0.003	-0.103	0.000
106	A	371	GLU	-1	-0.933	7.745	-1.258	-1.258	0.000	0.000	0.000	0.000
107	A	372	GLY	0	0.041	6.821	-0.592	-0.592	0.000	0.000	0.000	0.000
108	A	373	ILE	0	-0.016	2.365	-1.958	-0.534	1.623	-0.396	-2.651	0.000
109	A	374	LEU	0	-0.029	5.046	0.486	0.588	-0.001	-0.002	-0.100	0.000
110	A	375	GLU	-1	-0.900	8.069	-0.403	-0.403	0.000	0.000	0.000	0.000
111	A	376	ILE	0	0.039	2.558	-1.172	0.094	0.877	-0.304	-1.839	0.000
112	A	377	PHE	0	-0.004	3.543	-0.130	0.571	0.010	-0.091	-0.619	0.000
113	A	378	ASP	-1	-0.789	6.395	0.327	0.327	0.000	0.000	0.000	0.000
114	A	379	MET	0	-0.053	6.816	0.139	0.139	0.000	0.000	0.000	0.000
115	A	380	LEU	0	0.014	2.588	-0.867	0.076	0.385	-0.205	-1.123	0.000
116	A	381	LEU	0	0.030	7.055	0.074	0.074	0.000	0.000	0.000	0.000
117	A	382	ALA	0	-0.035	9.811	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	383	THR	0	-0.033	9.309	-0.066	-0.066	0.000	0.000	0.000	0.000
119	A	384	THR	0	0.015	8.436	0.068	0.068	0.000	0.000	0.000	0.000
120	A	385	SER	0	-0.020	11.026	-0.070	-0.070	0.000	0.000	0.000	0.000
121	A	386	ARG	1	0.963	14.177	-0.393	-0.393	0.000	0.000	0.000	0.000
122	A	387	PHE	0	0.029	10.994	-0.066	-0.066	0.000	0.000	0.000	0.000
123	A	388	ARG	1	0.879	13.369	-0.733	-0.733	0.000	0.000	0.000	0.000
124	A	389	GLU	-1	-1.005	16.625	0.281	0.281	0.000	0.000	0.000	0.000
125	A	390	LEU	0	-0.065	17.667	-0.047	-0.047	0.000	0.000	0.000	0.000
126	A	391	LYS	1	0.963	19.355	-0.337	-0.337	0.000	0.000	0.000	0.000
127	A	392	LEU	0	-0.025	13.504	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	393	GLN	0	-0.019	17.523	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	394	HIS	0	0.047	14.009	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	395	LYS	1	0.992	16.533	-0.250	-0.250	0.000	0.000	0.000	0.000
131	A	396	GLU	-1	-0.741	18.216	0.382	0.382	0.000	0.000	0.000	0.000
132	A	397	TYR	0	-0.012	9.412	0.100	0.100	0.000	0.000	0.000	0.000
133	A	398	LEU	0	-0.025	13.774	0.046	0.046	0.000	0.000	0.000	0.000
134	A	399	CYS	0	-0.057	15.479	-0.029	-0.029	0.000	0.000	0.000	0.000
135	A	400	VAL	0	0.046	13.017	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	401	LYS	1	0.878	8.959	-0.946	-0.946	0.000	0.000	0.000	0.000
137	A	402	ALA	0	0.024	12.560	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	403	MET	0	-0.046	15.519	-0.051	-0.051	0.000	0.000	0.000	0.000
139	A	404	ILE	0	-0.013	10.342	-0.034	-0.034	0.000	0.000	0.000	0.000
140	A	405	LEU	0	-0.034	13.854	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	406	LEU	0	-0.032	14.679	-0.058	-0.058	0.000	0.000	0.000	0.000
142	A	407	ASN	0	-0.026	17.022	-0.068	-0.068	0.000	0.000	0.000	0.000
143	A	408	SER	0	0.040	15.711	0.009	0.009	0.000	0.000	0.000	0.000
144	A	409	SER	0	-0.064	17.696	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	410	MET	0	0.040	19.866	0.004	0.004	0.000	0.000	0.000	0.000
146	A	411	TYR	0	0.005	20.050	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	412	PRO	0	0.025	24.582	0.002	0.002	0.000	0.000	0.000	0.000
148	A	413	LEU	0	0.056	22.382	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	414	VAL	0	0.019	26.559	0.001	0.001	0.000	0.000	0.000	0.000
150	A	415	THR	0	0.022	26.562	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	416	ALA	0	0.009	29.366	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	417	THR	0	-0.073	31.483	0.005	0.005	0.000	0.000	0.000	0.000
153	A	418	GLN	0	-0.035	29.818	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	419	ASP	-1	-0.945	32.661	0.032	0.032	0.000	0.000	0.000	0.000
155	A	420	ALA	0	0.087	34.416	0.002	0.002	0.000	0.000	0.000	0.000
156	A	421	ASP	-1	-0.972	32.174	0.067	0.067	0.000	0.000	0.000	0.000
157	A	422	SER	0	-0.035	26.646	0.006	0.006	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.055	26.939	0.010	0.010	0.000	0.000	0.000	0.000
159	A	424	ARG	1	0.958	27.767	-0.071	-0.071	0.000	0.000	0.000	0.000
160	A	425	LYS	1	0.908	26.338	-0.086	-0.086	0.000	0.000	0.000	0.000
161	A	426	LEU	0	0.028	21.316	0.009	0.009	0.000	0.000	0.000	0.000
162	A	427	ALA	0	-0.006	24.672	0.016	0.016	0.000	0.000	0.000	0.000
163	A	428	HIS	0	-0.023	26.493	0.011	0.011	0.000	0.000	0.000	0.000
164	A	429	LEU	0	0.024	21.885	0.008	0.008	0.000	0.000	0.000	0.000
165	A	430	LEU	0	0.044	20.095	0.018	0.018	0.000	0.000	0.000	0.000
166	A	431	ASN	0	-0.042	22.840	0.017	0.017	0.000	0.000	0.000	0.000
167	A	432	ALA	0	0.065	25.408	0.005	0.005	0.000	0.000	0.000	0.000
168	A	433	VAL	0	-0.043	18.835	0.009	0.009	0.000	0.000	0.000	0.000
169	A	434	THR	0	-0.017	22.250	0.024	0.024	0.000	0.000	0.000	0.000
170	A	435	ASP	-1	-0.896	23.316	0.171	0.171	0.000	0.000	0.000	0.000
171	A	436	ALA	0	-0.092	22.686	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	437	LEU	0	0.029	19.412	0.008	0.008	0.000	0.000	0.000	0.000
173	A	438	VAL	0	0.037	22.592	0.002	0.002	0.000	0.000	0.000	0.000
174	A	439	TRP	0	0.006	25.440	0.000	0.000	0.000	0.000	0.000	0.000
175	A	440	VAL	0	-0.075	21.694	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	441	ILE	0	0.008	22.234	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	442	ALA	0	0.019	25.434	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	443	LYS	1	0.850	26.475	-0.224	-0.224	0.000	0.000	0.000	0.000
179	A	444	SER	0	-0.053	26.765	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	445	GLY	0	-0.004	28.781	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	446	ILE	0	-0.014	27.592	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	447	SER	0	0.036	31.774	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	448	SER	0	0.063	32.053	0.011	0.011	0.000	0.000	0.000	0.000
184	A	449	GLN	0	0.057	31.866	0.002	0.002	0.000	0.000	0.000	0.000
185	A	450	GLN	0	0.027	29.102	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	451	GLN	0	-0.028	27.745	0.021	0.021	0.000	0.000	0.000	0.000
187	A	452	SER	0	0.013	26.977	0.013	0.013	0.000	0.000	0.000	0.000
188	A	453	MET	0	-0.018	25.790	0.012	0.012	0.000	0.000	0.000	0.000
189	A	454	ARG	1	0.738	20.605	-0.344	-0.344	0.000	0.000	0.000	0.000
190	A	455	LEU	0	0.030	22.256	0.030	0.030	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.023	21.910	0.021	0.021	0.000	0.000	0.000	0.000
192	A	457	ASN	0	-0.029	20.718	0.003	0.003	0.000	0.000	0.000	0.000
193	A	458	LEU	0	-0.014	17.339	0.032	0.032	0.000	0.000	0.000	0.000
194	A	459	LEU	0	0.023	17.100	0.039	0.039	0.000	0.000	0.000	0.000
195	A	460	MET	0	-0.034	17.943	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	461	LEU	0	-0.022	13.961	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	462	LEU	0	0.008	13.355	0.064	0.064	0.000	0.000	0.000	0.000
198	A	463	SER	0	0.027	13.091	0.011	0.011	0.000	0.000	0.000	0.000
199	A	464	HIS	0	0.000	12.170	-0.036	-0.036	0.000	0.000	0.000	0.000
200	A	465	VAL	0	0.023	7.829	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	466	ARG	1	0.952	8.601	-0.296	-0.296	0.000	0.000	0.000	0.000
202	A	467	HIS	0	-0.048	10.026	-0.102	-0.102	0.000	0.000	0.000	0.000
203	A	468	ALA	0	0.055	5.967	-0.147	-0.147	0.000	0.000	0.000	0.000
204	A	469	SER	0	0.050	5.399	-0.247	-0.247	0.000	0.000	0.000	0.000
205	A	470	ASN	0	-0.024	6.190	-0.124	-0.124	0.000	0.000	0.000	0.000
206	A	471	LYS	1	0.967	6.108	0.389	0.389	0.000	0.000	0.000	0.000
207	A	472	GLY	0	0.029	2.243	-1.226	-0.906	1.855	-0.933	-1.242	0.000
208	A	473	MET	0	0.017	2.677	-1.696	-0.383	0.693	-0.091	-1.915	-0.019
209	A	474	GLU	-1	-0.945	5.045	-0.659	-0.572	-0.001	-0.007	-0.079	0.000
210	A	475	HIS	0	-0.032	2.124	-15.156	-13.107	5.943	-3.163	-4.828	-0.042
211	A	476	LEU	0	0.040	2.098	-4.139	-2.240	5.752	-2.072	-5.579	0.008
212	A	477	LEU	0	0.022	3.336	-0.790	-0.514	0.126	0.106	-0.508	0.002
213	A	478	ASN	0	-0.023	6.353	0.366	0.366	0.000	0.000	0.000	0.000
214	A	479	MET	0	-0.046	3.693	0.243	0.491	0.001	-0.035	-0.214	0.000
215	A	480	LYS	1	0.975	6.277	0.098	0.098	0.000	0.000	0.000	0.000
216	A	481	CYS	0	-0.004	8.559	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	482	LYS	1	0.885	10.051	0.591	0.591	0.000	0.000	0.000	0.000
218	A	483	ASN	0	-0.039	11.570	0.015	0.015	0.000	0.000	0.000	0.000
219	A	484	VAL	0	-0.044	8.118	0.018	0.018	0.000	0.000	0.000	0.000
220	A	485	VAL	0	-0.033	6.016	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	486	PRO	0	-0.040	9.239	0.073	0.073	0.000	0.000	0.000	0.000
222	A	487	VAL	0	0.035	6.348	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	488	TYR	0	-0.024	9.258	0.009	0.009	0.000	0.000	0.000	0.000
224	A	489	ASP	-1	-0.889	11.082	-0.326	-0.326	0.000	0.000	0.000	0.000
225	A	490	LEU	0	0.042	11.082	0.052	0.052	0.000	0.000	0.000	0.000
226	A	491	LEU	0	0.014	4.871	0.056	0.056	0.000	0.000	0.000	0.000
227	A	492	LEU	0	-0.072	8.901	0.153	0.153	0.000	0.000	0.000	0.000
228	A	493	GLU	-1	-0.987	10.783	-0.029	-0.029	0.000	0.000	0.000	0.000
229	A	494	MET	0	-0.082	9.266	0.011	0.011	0.000	0.000	0.000	0.000
230	A	495	LEU	-1	-0.997	5.698	0.214	0.214	0.000	0.000	0.000	0.000
232	A	228	HOH	0	-0.022	2.307	-3.022	-2.474	2.089	-1.157	-1.480	0.010

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Interactive mode: IFIE and PIEDA for fragment #231(A:600:EST )