FMO DATABASE

FMODB ID: PL99X

Calculation Name: 4J24-D-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: estradiol

ligand 3-letter code: EST

PDB ID: 4J24

Chain ID: D

ChEMBL ID: CHEMBL242

UniProt ID: Q92731

Base Structure: X-ray

Registration Date: 2017-06-23

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. 1.2017021

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	235
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3039984.838371
FMO2-HF: Nuclear repulsion	2943590.137295
FMO2-HF: Total energy	-96394.701076
FMO2-MP2: Total energy	-96664.79846

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.
-102.217	-68.234	55.113	-27.358	-61.742	0.113

Interactive mode: IFIE and PIEDA for fragment #235(D:600:EST)

Summations of interaction energy for fragment #235(D: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.
-102.217	-68.234	55.113	-27.358	-61.742	-0.113

Interaction energy analysis for fragmet #235(D:600:EST)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.112 / q_NPA : -0.091

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	D	264	SER	1	0.856	0.919	27.990	-0.072	-0.072	0.000	0.000	0.000	0.000
2	D	265	PRO	0	0.166	0.070	26.426	-0.001	-0.001	0.000	0.000	0.000	0.000
3	D	266	GLU	-1	-0.899	-0.941	25.478	0.095	0.095	0.000	0.000	0.000	0.000
4	D	267	GLN	0	0.041	0.030	25.796	0.004	0.004	0.000	0.000	0.000	0.000
5	D	268	LEU	0	-0.041	-0.015	22.002	-0.005	-0.005	0.000	0.000	0.000	0.000
6	D	269	VAL	0	0.025	-0.011	20.813	0.005	0.005	0.000	0.000	0.000	0.000
7	D	270	LEU	0	-0.010	0.013	20.717	0.014	0.014	0.000	0.000	0.000	0.000
8	D	271	THR	0	0.013	-0.013	20.726	-0.006	-0.006	0.000	0.000	0.000	0.000
9	D	272	LEU	0	-0.043	-0.028	16.879	-0.013	-0.013	0.000	0.000	0.000	0.000
10	D	273	LEU	0	-0.012	-0.001	16.461	0.006	0.006	0.000	0.000	0.000	0.000
11	D	274	GLU	-1	-0.955	-0.982	16.879	0.031	0.031	0.000	0.000	0.000	0.000
12	D	275	ALA	0	-0.074	-0.029	16.179	-0.033	-0.033	0.000	0.000	0.000	0.000
13	D	276	GLU	-1	-0.863	-0.925	11.697	0.277	0.277	0.000	0.000	0.000	0.000
14	D	277	PRO	0	-0.012	-0.004	8.387	-0.040	-0.040	0.000	0.000	0.000	0.000
15	D	278	PRO	0	-0.020	-0.001	10.969	0.099	0.099	0.000	0.000	0.000	0.000
16	D	279	HIS	0	0.007	-0.011	8.820	-0.204	-0.204	0.000	0.000	0.000	0.000
17	D	280	VAL	0	0.008	0.010	6.276	0.141	0.141	0.000	0.000	0.000	0.000
18	D	281	LEU	0	-0.025	-0.011	8.188	0.122	0.122	0.000	0.000	0.000	0.000
19	D	282	ILE	0	-0.043	-0.029	6.716	-0.107	-0.107	0.000	0.000	0.000	0.000
20	D	283	SER	0	-0.009	-0.007	10.084	0.103	0.103	0.000	0.000	0.000	0.000
21	D	284	ARG	1	0.800	0.861	11.901	-0.396	-0.396	0.000	0.000	0.000	0.000
22	D	285	PRO	0	-0.021	-0.001	12.205	-0.045	-0.045	0.000	0.000	0.000	0.000
23	D	286	SER	0	-0.007	-0.007	15.262	0.017	0.017	0.000	0.000	0.000	0.000
24	D	287	ALA	0	-0.019	-0.003	17.460	0.010	0.010	0.000	0.000	0.000	0.000
25	D	288	PRO	0	0.010	-0.007	16.542	0.014	0.014	0.000	0.000	0.000	0.000
26	D	289	PHE	0	-0.013	0.005	10.116	-0.005	-0.005	0.000	0.000	0.000	0.000
27	D	290	THR	0	0.021	0.007	12.625	-0.024	-0.024	0.000	0.000	0.000	0.000
28	D	291	GLU	-1	-0.805	-0.913	8.712	-0.578	-0.578	0.000	0.000	0.000	0.000
29	D	292	ALA	0	0.046	0.019	8.606	0.025	0.025	0.000	0.000	0.000	0.000
30	D	293	SER	0	-0.001	0.001	9.522	0.063	0.063	0.000	0.000	0.000	0.000
31	D	294	MET	0	0.007	0.007	6.068	-0.014	-0.014	0.000	0.000	0.000	0.000
32	D	295	MET	0	0.056	0.028	2.581	-4.654	-2.125	1.022	-1.130	-2.421	0.015
33	D	296	MET	0	0.010	0.024	5.373	0.158	0.158	0.000	0.000	0.000	0.000
34	D	297	SER	0	-0.055	-0.028	7.254	-0.218	-0.218	0.000	0.000	0.000	0.000
35	D	298	LEU	0	0.003	-0.001	2.370	-3.508	-0.791	1.599	-0.690	-3.626	0.001
36	D	299	THR	0	0.023	-0.005	2.615	-6.802	-3.609	0.950	-1.455	-2.687	-0.021
37	D	300	LYS	1	0.948	0.987	4.269	0.042	0.173	0.000	-0.008	-0.123	0.000
38	D	301	LEU	0	-0.053	-0.024	2.262	-0.857	0.672	0.973	-0.600	-1.903	0.003
39	D	302	ALA	0	0.047	0.019	2.364	-2.658	-0.862	1.104	-0.871	-2.029	0.003
40	D	303	ASP	-1	-0.873	-0.938	3.618	-0.264	-0.086	0.028	0.007	-0.213	0.000
41	D	304	LYS	1	0.957	0.966	6.834	1.208	1.208	0.000	0.000	0.000	0.000
42	D	305	GLU	-1	-0.851	-0.927	1.714	-31.215	-32.962	14.483	-7.567	-5.168	-0.092
43	D	306	LEU	0	0.030	0.024	5.927	0.754	0.754	0.000	0.000	0.000	0.000
44	D	307	VAL	0	0.002	0.013	8.291	0.317	0.317	0.000	0.000	0.000	0.000
45	D	308	HIS	0	-0.028	-0.022	8.267	0.325	0.325	0.000	0.000	0.000	0.000
46	D	309	MET	0	-0.035	0.003	6.980	0.243	0.243	0.000	0.000	0.000	0.000
47	D	310	ILE	0	0.046	0.026	10.009	0.164	0.164	0.000	0.000	0.000	0.000
48	D	311	SER	0	-0.049	-0.037	13.338	0.093	0.093	0.000	0.000	0.000	0.000
49	D	312	TRP	0	-0.033	-0.019	11.731	0.070	0.070	0.000	0.000	0.000	0.000
50	D	313	ALA	0	0.054	0.023	13.774	0.052	0.052	0.000	0.000	0.000	0.000
51	D	314	LYS	1	0.923	0.956	15.433	0.143	0.143	0.000	0.000	0.000	0.000
52	D	315	LYS	1	0.925	0.973	16.063	0.138	0.138	0.000	0.000	0.000	0.000
53	D	316	ILE	0	-0.002	0.020	15.435	0.021	0.021	0.000	0.000	0.000	0.000
54	D	317	PRO	0	-0.004	-0.008	19.504	-0.008	-0.008	0.000	0.000	0.000	0.000
55	D	318	GLY	0	0.024	0.007	23.321	0.010	0.010	0.000	0.000	0.000	0.000
56	D	319	PHE	0	0.030	0.009	17.901	-0.001	-0.001	0.000	0.000	0.000	0.000
57	D	320	VAL	0	0.010	-0.012	21.628	-0.004	-0.004	0.000	0.000	0.000	0.000
58	D	321	GLU	-1	-0.912	-0.938	23.408	0.012	0.012	0.000	0.000	0.000	0.000
59	D	322	LEU	0	-0.055	-0.013	21.938	0.004	0.004	0.000	0.000	0.000	0.000
60	D	323	SER	0	0.031	0.024	25.606	-0.009	-0.009	0.000	0.000	0.000	0.000
61	D	324	LEU	0	0.068	0.009	22.869	0.003	0.003	0.000	0.000	0.000	0.000
62	D	325	PHE	0	0.032	0.021	23.079	-0.003	-0.003	0.000	0.000	0.000	0.000
63	D	326	ASP	-1	-0.843	-0.929	22.063	0.035	0.035	0.000	0.000	0.000	0.000
64	D	327	GLN	0	-0.098	-0.060	19.965	-0.002	-0.002	0.000	0.000	0.000	0.000
65	D	328	VAL	0	0.005	0.004	18.153	0.000	0.000	0.000	0.000	0.000	0.000
66	D	329	ARG	1	0.888	0.945	17.090	-0.040	-0.040	0.000	0.000	0.000	0.000
67	D	330	LEU	0	-0.068	-0.040	16.695	0.018	0.018	0.000	0.000	0.000	0.000
68	D	331	LEU	0	-0.006	-0.017	12.859	0.032	0.032	0.000	0.000	0.000	0.000
69	D	332	GLU	-1	-0.863	-0.937	12.588	0.073	0.073	0.000	0.000	0.000	0.000
70	D	333	SER	0	-0.039	-0.013	11.809	0.033	0.033	0.000	0.000	0.000	0.000
71	D	334	CYS	0	-0.078	-0.030	11.536	0.028	0.028	0.000	0.000	0.000	0.000
72	D	335	TRP	0	0.053	0.025	4.717	-0.077	0.175	-0.001	-0.004	-0.247	0.000
73	D	336	MET	0	0.050	0.032	2.257	-1.574	-0.712	2.825	-0.514	-3.174	-0.001
74	D	337	GLU	-1	-0.896	-0.970	4.863	0.663	0.788	-0.001	-0.003	-0.122	0.000
75	D	338	VAL	0	-0.029	-0.016	7.037	0.260	0.260	0.000	0.000	0.000	0.000
76	D	339	LEU	0	-0.008	0.006	2.944	-2.981	-0.004	1.063	-0.988	-3.052	0.009
77	D	340	MET	0	-0.048	-0.011	2.234	-1.316	1.744	2.690	-1.364	-4.386	-0.007
78	D	341	MET	0	-0.003	0.000	3.751	-0.122	0.045	0.003	0.029	-0.200	0.000
79	D	342	GLY	0	-0.013	-0.002	5.452	-0.282	-0.282	0.000	0.000	0.000	0.000
80	D	343	LEU	0	-0.012	0.000	2.301	-2.856	-1.404	2.940	-0.998	-3.395	0.004
81	D	344	MET	0	-0.015	-0.009	4.413	-1.144	-0.983	0.000	-0.026	-0.134	0.000
82	D	345	TRP	0	-0.001	-0.002	7.408	-0.331	-0.331	0.000	0.000	0.000	0.000
83	D	346	ARG	1	0.849	0.933	2.380	-8.850	-6.789	0.885	-1.211	-1.735	0.017
84	D	347	SER	0	-0.001	0.005	7.410	-0.212	-0.212	0.000	0.000	0.000	0.000
85	D	348	ILE	0	-0.022	0.006	10.050	-0.189	-0.189	0.000	0.000	0.000	0.000
86	D	349	ASP	-1	-0.917	-0.952	12.686	0.398	0.398	0.000	0.000	0.000	0.000
87	D	350	HIS	0	-0.056	-0.030	13.205	-0.111	-0.111	0.000	0.000	0.000	0.000
88	D	351	PRO	0	-0.006	-0.019	13.352	0.081	0.081	0.000	0.000	0.000	0.000
89	D	352	GLY	0	-0.011	-0.002	13.764	-0.029	-0.029	0.000	0.000	0.000	0.000
90	D	353	LYS	1	0.887	0.949	11.416	-0.530	-0.530	0.000	0.000	0.000	0.000
91	D	354	LEU	0	0.008	0.007	4.820	0.043	0.043	0.000	0.000	0.000	0.000
92	D	355	ILE	0	-0.021	-0.010	8.107	-0.006	-0.006	0.000	0.000	0.000	0.000
93	D	356	PHE	0	0.026	0.001	2.337	-4.982	-1.247	3.175	-1.368	-5.542	0.014
94	D	357	ALA	0	0.031	0.008	4.880	-0.979	-0.861	-0.001	-0.004	-0.113	0.000
95	D	358	PRO	0	-0.022	-0.009	7.620	0.126	0.126	0.000	0.000	0.000	0.000
96	D	359	ASP	-1	-0.853	-0.915	11.262	0.165	0.165	0.000	0.000	0.000	0.000
97	D	360	LEU	0	-0.049	-0.020	6.735	-0.086	-0.086	0.000	0.000	0.000	0.000
98	D	361	VAL	0	-0.001	-0.008	9.148	0.429	0.429	0.000	0.000	0.000	0.000
99	D	362	LEU	0	-0.016	0.001	6.735	-0.222	-0.222	0.000	0.000	0.000	0.000
100	D	363	ASP	-1	-0.848	-0.925	10.233	0.541	0.541	0.000	0.000	0.000	0.000
101	D	364	ARG	1	0.850	0.899	10.245	-0.086	-0.086	0.000	0.000	0.000	0.000
102	D	365	ASP	-1	-0.886	-0.968	10.846	0.006	0.006	0.000	0.000	0.000	0.000
103	D	366	GLU	-1	-0.748	-0.847	10.950	0.292	0.292	0.000	0.000	0.000	0.000
104	D	367	GLY	0	0.042	0.011	8.407	-0.045	-0.045	0.000	0.000	0.000	0.000
105	D	368	LYS	1	0.830	0.920	8.697	-0.213	-0.213	0.000	0.000	0.000	0.000
106	D	369	CYS	0	-0.084	-0.015	10.203	-0.054	-0.054	0.000	0.000	0.000	0.000
107	D	370	VAL	0	0.028	0.009	4.907	0.017	0.017	0.000	0.000	0.000	0.000
108	D	371	GLU	-1	-0.878	-0.935	7.549	-0.948	-0.948	0.000	0.000	0.000	0.000
109	D	372	GLY	0	0.006	-0.006	6.840	-0.540	-0.540	0.000	0.000	0.000	0.000
110	D	373	ILE	0	-0.004	0.012	2.170	-1.805	-0.622	1.956	-0.512	-2.627	0.000
111	D	374	LEU	0	-0.021	-0.010	4.603	0.426	0.539	-0.001	-0.004	-0.109	0.000
112	D	375	GLU	-1	-0.889	-0.937	7.824	-0.387	-0.387	0.000	0.000	0.000	0.000
113	D	376	ILE	0	0.038	0.012	2.482	-1.221	-0.073	1.374	-0.322	-2.201	0.000
114	D	377	PHE	0	-0.022	-0.023	3.633	-0.143	0.559	0.007	-0.082	-0.627	0.000
115	D	378	ASP	-1	-0.773	-0.874	6.218	0.320	0.320	0.000	0.000	0.000	0.000
116	D	379	MET	0	-0.050	-0.014	7.307	0.117	0.117	0.000	0.000	0.000	0.000
117	D	380	LEU	0	0.034	0.012	2.417	-0.894	0.020	0.719	-0.240	-1.393	-0.001
118	D	381	LEU	0	0.020	0.021	6.958	0.093	0.093	0.000	0.000	0.000	0.000
119	D	382	ALA	0	-0.004	0.010	9.734	-0.030	-0.030	0.000	0.000	0.000	0.000
120	D	383	THR	0	-0.002	-0.015	9.334	-0.055	-0.055	0.000	0.000	0.000	0.000
121	D	384	THR	0	0.001	-0.009	8.304	0.049	0.049	0.000	0.000	0.000	0.000
122	D	385	SER	0	-0.039	-0.033	10.899	-0.066	-0.066	0.000	0.000	0.000	0.000
123	D	386	ARG	1	0.958	0.992	14.148	-0.332	-0.332	0.000	0.000	0.000	0.000
124	D	387	PHE	0	0.055	0.015	11.154	-0.056	-0.056	0.000	0.000	0.000	0.000
125	D	388	ARG	1	0.888	0.945	13.252	-0.635	-0.635	0.000	0.000	0.000	0.000
126	D	389	GLU	-1	-0.990	-0.990	16.657	0.219	0.219	0.000	0.000	0.000	0.000
127	D	390	LEU	0	-0.065	-0.024	17.860	-0.037	-0.037	0.000	0.000	0.000	0.000
128	D	391	LYS	1	0.963	0.982	19.262	-0.273	-0.273	0.000	0.000	0.000	0.000
129	D	392	LEU	0	-0.010	0.011	13.490	-0.030	-0.030	0.000	0.000	0.000	0.000
130	D	393	GLN	0	-0.014	-0.013	17.434	0.001	0.001	0.000	0.000	0.000	0.000
131	D	394	HIS	0	0.027	0.008	14.569	-0.022	-0.022	0.000	0.000	0.000	0.000
132	D	395	LYS	1	0.999	0.981	16.520	-0.157	-0.157	0.000	0.000	0.000	0.000
133	D	396	GLU	-1	-0.745	-0.841	18.091	0.274	0.274	0.000	0.000	0.000	0.000
134	D	397	TYR	0	0.020	0.012	9.321	0.065	0.065	0.000	0.000	0.000	0.000
135	D	398	LEU	0	-0.031	-0.002	14.007	0.019	0.019	0.000	0.000	0.000	0.000
136	D	399	CYS	0	-0.034	-0.009	15.548	-0.028	-0.028	0.000	0.000	0.000	0.000
137	D	400	VAL	0	0.040	0.010	12.941	-0.019	-0.019	0.000	0.000	0.000	0.000
138	D	401	LYS	1	0.851	0.933	9.038	-0.415	-0.415	0.000	0.000	0.000	0.000
139	D	402	ALA	0	0.032	0.008	12.629	-0.029	-0.029	0.000	0.000	0.000	0.000
140	D	403	MET	0	-0.040	-0.025	15.600	-0.027	-0.027	0.000	0.000	0.000	0.000
141	D	404	ILE	0	0.014	0.013	10.501	-0.026	-0.026	0.000	0.000	0.000	0.000
142	D	405	LEU	0	0.018	0.003	13.831	-0.027	-0.027	0.000	0.000	0.000	0.000
143	D	406	LEU	0	-0.041	-0.026	14.838	-0.035	-0.035	0.000	0.000	0.000	0.000
144	D	407	ASN	0	-0.035	-0.023	17.107	-0.023	-0.023	0.000	0.000	0.000	0.000
145	D	408	SER	0	-0.031	0.010	14.527	-0.021	-0.021	0.000	0.000	0.000	0.000
146	D	409	SER	0	0.084	0.042	15.835	-0.014	-0.014	0.000	0.000	0.000	0.000
147	D	410	MET	0	0.011	0.023	18.550	-0.014	-0.014	0.000	0.000	0.000	0.000
148	D	411	TYR	0	-0.009	0.004	16.647	-0.008	-0.008	0.000	0.000	0.000	0.000
149	D	412	PRO	0	0.007	0.012	16.011	-0.014	-0.014	0.000	0.000	0.000	0.000
150	D	413	LEU	0	0.026	0.028	18.499	-0.011	-0.011	0.000	0.000	0.000	0.000
151	D	414	VAL	0	0.038	0.020	21.547	-0.008	-0.008	0.000	0.000	0.000	0.000
152	D	415	THR	0	-0.052	-0.043	20.004	-0.009	-0.009	0.000	0.000	0.000	0.000
153	D	416	ALA	0	-0.024	-0.022	18.799	-0.010	-0.010	0.000	0.000	0.000	0.000
154	D	417	THR	0	-0.083	-0.044	20.832	-0.002	-0.002	0.000	0.000	0.000	0.000
155	D	418	GLN	0	-0.090	-0.026	23.582	-0.001	-0.001	0.000	0.000	0.000	0.000
156	D	419	ASP	-1	-0.843	-0.920	25.498	0.024	0.024	0.000	0.000	0.000	0.000
157	D	420	ALA	0	-0.062	-0.035	26.318	0.005	0.005	0.000	0.000	0.000	0.000
158	D	421	ASP	-1	-0.842	-0.913	22.485	0.066	0.066	0.000	0.000	0.000	0.000
159	D	422	SER	0	0.020	0.006	26.110	0.006	0.006	0.000	0.000	0.000	0.000
160	D	423	SER	0	0.081	0.025	27.364	-0.008	-0.008	0.000	0.000	0.000	0.000
161	D	424	ARG	1	0.876	0.944	28.528	-0.040	-0.040	0.000	0.000	0.000	0.000
162	D	425	LYS	1	0.881	0.927	26.694	-0.020	-0.020	0.000	0.000	0.000	0.000
163	D	426	LEU	0	0.084	0.052	21.664	0.002	0.002	0.000	0.000	0.000	0.000
164	D	427	ALA	0	0.066	0.028	24.767	0.010	0.010	0.000	0.000	0.000	0.000
165	D	428	HIS	0	-0.097	-0.044	26.777	0.001	0.001	0.000	0.000	0.000	0.000
166	D	429	LEU	0	0.012	0.019	21.790	0.005	0.005	0.000	0.000	0.000	0.000
167	D	430	LEU	0	0.037	0.012	20.354	0.010	0.010	0.000	0.000	0.000	0.000
168	D	431	ASN	0	0.016	-0.001	23.216	0.017	0.017	0.000	0.000	0.000	0.000
169	D	432	ALA	0	-0.022	0.006	25.238	0.004	0.004	0.000	0.000	0.000	0.000
170	D	433	VAL	0	0.012	-0.003	19.104	0.004	0.004	0.000	0.000	0.000	0.000
171	D	434	THR	0	-0.002	0.001	22.332	0.021	0.021	0.000	0.000	0.000	0.000
172	D	435	ASP	-1	-0.906	-0.957	23.483	0.102	0.102	0.000	0.000	0.000	0.000
173	D	436	ALA	0	-0.080	-0.041	22.980	0.000	0.000	0.000	0.000	0.000	0.000
174	D	437	LEU	0	0.026	0.010	19.499	0.005	0.005	0.000	0.000	0.000	0.000
175	D	438	VAL	0	0.017	0.004	22.684	0.005	0.005	0.000	0.000	0.000	0.000
176	D	439	TRP	0	-0.013	-0.014	25.548	-0.003	-0.003	0.000	0.000	0.000	0.000
177	D	440	VAL	0	-0.029	-0.025	21.775	-0.003	-0.003	0.000	0.000	0.000	0.000
178	D	441	ILE	0	0.002	0.003	22.405	0.000	0.000	0.000	0.000	0.000	0.000
179	D	442	ALA	0	0.006	0.026	25.567	-0.005	-0.005	0.000	0.000	0.000	0.000
180	D	443	LYS	1	0.883	0.953	27.564	-0.117	-0.117	0.000	0.000	0.000	0.000
181	D	444	SER	0	-0.065	-0.046	26.436	-0.004	-0.004	0.000	0.000	0.000	0.000
182	D	445	GLY	0	0.012	0.010	28.498	-0.002	-0.002	0.000	0.000	0.000	0.000
183	D	446	ILE	0	-0.024	0.010	27.253	-0.008	-0.008	0.000	0.000	0.000	0.000
184	D	447	SER	0	0.059	0.018	31.449	-0.003	-0.003	0.000	0.000	0.000	0.000
185	D	448	SER	0	0.085	0.028	31.990	0.008	0.008	0.000	0.000	0.000	0.000
186	D	449	GLN	0	0.044	0.026	31.995	0.008	0.008	0.000	0.000	0.000	0.000
187	D	450	GLN	0	-0.024	-0.031	29.472	0.012	0.012	0.000	0.000	0.000	0.000
188	D	451	GLN	0	-0.024	-0.013	27.859	0.013	0.013	0.000	0.000	0.000	0.000
189	D	452	SER	0	-0.002	0.001	26.986	0.008	0.008	0.000	0.000	0.000	0.000
190	D	453	MET	0	-0.008	0.005	26.305	0.008	0.008	0.000	0.000	0.000	0.000
191	D	454	ARG	1	0.743	0.843	20.651	-0.253	-0.253	0.000	0.000	0.000	0.000
192	D	455	LEU	0	0.038	0.021	22.325	0.023	0.023	0.000	0.000	0.000	0.000
193	D	456	ALA	0	0.022	0.007	22.017	0.014	0.014	0.000	0.000	0.000	0.000
194	D	457	ASN	0	-0.021	-0.028	21.136	0.006	0.006	0.000	0.000	0.000	0.000
195	D	458	LEU	0	-0.022	-0.004	17.336	0.027	0.027	0.000	0.000	0.000	0.000
196	D	459	LEU	0	0.012	-0.001	17.207	0.033	0.033	0.000	0.000	0.000	0.000
197	D	460	MET	0	-0.009	0.000	17.868	-0.002	-0.002	0.000	0.000	0.000	0.000
198	D	461	LEU	0	-0.014	-0.003	14.106	-0.008	-0.008	0.000	0.000	0.000	0.000
199	D	462	LEU	0	0.027	0.011	13.261	0.057	0.057	0.000	0.000	0.000	0.000
200	D	463	SER	0	0.004	0.009	13.172	-0.009	-0.009	0.000	0.000	0.000	0.000
201	D	464	HIS	0	-0.053	-0.026	12.411	-0.046	-0.046	0.000	0.000	0.000	0.000
202	D	465	VAL	0	0.030	0.009	7.862	-0.001	-0.001	0.000	0.000	0.000	0.000
203	D	466	ARG	1	0.909	0.956	8.527	-0.181	-0.181	0.000	0.000	0.000	0.000
204	D	467	HIS	0	-0.049	-0.019	9.999	-0.054	-0.054	0.000	0.000	0.000	0.000
205	D	468	ALA	0	0.037	0.003	6.167	-0.130	-0.130	0.000	0.000	0.000	0.000
206	D	469	SER	0	0.031	0.007	5.433	-0.252	-0.252	0.000	0.000	0.000	0.000
207	D	470	ASN	0	0.019	0.006	6.105	-0.091	-0.091	0.000	0.000	0.000	0.000
208	D	471	LYS	1	0.962	0.984	6.314	0.391	0.391	0.000	0.000	0.000	0.000
209	D	472	GLY	0	0.018	0.003	2.432	-1.467	-0.722	0.934	-0.650	-1.028	0.000
210	D	473	MET	0	0.021	0.010	2.858	-1.835	0.264	0.499	-0.815	-1.784	-0.017
211	D	474	GLU	-1	-0.949	-0.964	4.908	-0.440	-0.329	-0.001	-0.004	-0.107	0.000
212	D	475	HIS	0	-0.019	-0.006	1.950	-16.310	-17.634	11.259	-4.349	-5.586	-0.049
213	D	476	LEU	0	0.036	0.012	2.098	-3.681	-1.129	4.477	-1.823	-5.206	0.006
214	D	477	LEU	0	0.036	0.012	3.370	-1.070	-0.922	0.150	0.264	-0.562	0.003
215	D	478	ASN	0	0.001	0.007	6.276	0.251	0.251	0.000	0.000	0.000	0.000
216	D	479	MET	0	-0.020	-0.017	3.524	-0.118	0.178	0.003	-0.056	-0.242	0.000
217	D	480	LYS	1	0.981	1.005	6.337	-0.179	-0.179	0.000	0.000	0.000	0.000
218	D	481	CYS	0	-0.084	-0.045	8.642	-0.084	-0.084	0.000	0.000	0.000	0.000
219	D	482	LYS	1	0.869	0.940	9.663	0.572	0.572	0.000	0.000	0.000	0.000
220	D	483	ASN	0	-0.063	-0.031	11.221	0.002	0.002	0.000	0.000	0.000	0.000
221	D	484	VAL	0	0.006	0.019	8.003	0.004	0.004	0.000	0.000	0.000	0.000
222	D	485	VAL	0	-0.043	-0.032	6.054	0.019	0.019	0.000	0.000	0.000	0.000
223	D	486	PRO	0	-0.029	0.011	9.438	0.058	0.058	0.000	0.000	0.000	0.000
224	D	487	VAL	0	-0.001	-0.016	6.910	0.053	0.053	0.000	0.000	0.000	0.000
225	D	488	TYR	0	0.007	-0.014	9.428	-0.013	-0.013	0.000	0.000	0.000	0.000
226	D	489	ASP	-1	-0.888	-0.948	11.327	-0.248	-0.248	0.000	0.000	0.000	0.000
227	D	490	LEU	0	0.047	0.037	11.504	0.047	0.047	0.000	0.000	0.000	0.000
228	D	491	LEU	0	0.015	0.001	5.169	0.089	0.089	0.000	0.000	0.000	0.000
229	D	492	LEU	0	-0.077	-0.038	9.112	0.172	0.172	0.000	0.000	0.000	0.000
230	D	493	GLU	-1	-0.984	-0.988	10.758	-0.034	-0.034	0.000	0.000	0.000	0.000
231	D	494	MET	0	-0.034	-0.021	9.423	0.004	0.004	0.000	0.000	0.000	0.000
232	D	495	LEU	0	-0.078	-0.056	5.571	0.095	0.095	0.000	0.000	0.000	0.000
233	D	496	ASN	0	-0.108	-0.056	9.101	0.004	0.004	0.000	0.000	0.000	0.000
234	D	497	ALA	-1	-0.917	-0.921	12.381	0.066	0.066	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(D:600:EST)