FMO DATABASE

FMODB ID: XNJQX

Calculation Name: 3OLL-A-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: o-phosphotyrosine

ligand 3-letter code: PTR

PDB ID: 3OLL

Chain ID: A

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	-3066659.473117
FMO2-HF: Nuclear repulsion	2970263.556486
FMO2-HF: Total energy	-96395.916631
FMO2-MP2: Total energy	-96666.50871

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.
-87.039	-65.968	73.413	-26.802	-67.685	0.085

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

Summations of interaction energy for fragment #235(C: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.
-87.039	-65.968	73.413	-26.802	-67.685	-0.085

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.083 / q_NPA : -0.083

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	C	264	SER	1	0.818	0.898	30.356	-0.067	-0.067	0.000	0.000	0.000	0.000
2	C	265	PRO	0	0.148	0.057	26.055	-0.006	-0.006	0.000	0.000	0.000	0.000
3	C	266	GLU	-1	-0.802	-0.871	24.912	0.107	0.107	0.000	0.000	0.000	0.000
4	C	267	GLN	0	0.040	0.006	24.375	0.005	0.005	0.000	0.000	0.000	0.000
5	C	268	LEU	0	-0.015	0.029	22.121	-0.005	-0.005	0.000	0.000	0.000	0.000
6	C	269	VAL	0	0.019	-0.013	20.430	0.006	0.006	0.000	0.000	0.000	0.000
7	C	270	LEU	0	-0.081	-0.022	19.939	0.010	0.010	0.000	0.000	0.000	0.000
8	C	271	THR	0	0.048	0.007	20.250	-0.009	-0.009	0.000	0.000	0.000	0.000
9	C	272	LEU	0	0.008	-0.006	16.706	-0.008	-0.008	0.000	0.000	0.000	0.000
10	C	273	LEU	0	-0.034	-0.020	15.697	0.012	0.012	0.000	0.000	0.000	0.000
11	C	274	GLU	-1	-0.875	-0.943	16.208	0.006	0.006	0.000	0.000	0.000	0.000
12	C	275	ALA	0	0.041	0.016	15.563	-0.030	-0.030	0.000	0.000	0.000	0.000
13	C	276	GLU	-1	-0.775	-0.836	10.569	0.143	0.143	0.000	0.000	0.000	0.000
14	C	277	PRO	0	-0.022	0.003	8.146	-0.007	-0.007	0.000	0.000	0.000	0.000
15	C	278	PRO	0	-0.039	-0.024	10.300	0.059	0.059	0.000	0.000	0.000	0.000
16	C	279	HIS	0	-0.025	-0.008	6.340	-0.274	-0.274	0.000	0.000	0.000	0.000
17	C	280	VAL	0	-0.043	-0.019	5.553	0.475	0.475	0.000	0.000	0.000	0.000
18	C	281	LEU	0	0.005	0.005	6.660	-0.059	-0.059	0.000	0.000	0.000	0.000
19	C	282	ILE	0	-0.006	-0.012	6.087	-0.075	-0.075	0.000	0.000	0.000	0.000
20	C	283	SER	0	0.009	-0.003	9.114	0.124	0.124	0.000	0.000	0.000	0.000
21	C	284	ARG	1	0.779	0.854	10.384	-0.262	-0.262	0.000	0.000	0.000	0.000
22	C	285	PRO	0	-0.002	0.012	11.116	-0.046	-0.046	0.000	0.000	0.000	0.000
23	C	286	SER	0	-0.017	-0.001	13.944	0.008	0.008	0.000	0.000	0.000	0.000
24	C	287	ALA	0	-0.017	-0.017	16.213	-0.004	-0.004	0.000	0.000	0.000	0.000
25	C	288	PRO	0	0.018	0.007	15.901	0.012	0.012	0.000	0.000	0.000	0.000
26	C	289	PHE	0	0.005	0.010	9.668	0.004	0.004	0.000	0.000	0.000	0.000
27	C	290	THR	0	-0.002	-0.016	11.722	-0.022	-0.022	0.000	0.000	0.000	0.000
28	C	291	GLU	-1	-0.710	-0.855	7.839	-0.788	-0.788	0.000	0.000	0.000	0.000
29	C	292	ALA	0	0.069	0.030	8.068	0.080	0.080	0.000	0.000	0.000	0.000
30	C	293	SER	0	-0.034	-0.011	9.219	0.107	0.107	0.000	0.000	0.000	0.000
31	C	294	MET	0	0.018	0.022	6.018	-0.010	-0.010	0.000	0.000	0.000	0.000
32	C	295	MET	0	0.040	0.029	2.463	-4.662	-2.370	1.591	-1.271	-2.612	0.016
33	C	296	MET	0	0.013	0.036	4.869	0.283	0.449	-0.001	-0.003	-0.162	0.000
34	C	297	SER	0	-0.009	-0.017	7.036	-0.149	-0.149	0.000	0.000	0.000	0.000
35	C	298	LEU	0	0.009	0.005	2.264	-3.380	-0.977	2.845	-0.845	-4.403	0.000
36	C	299	THR	0	-0.006	-0.031	2.438	-7.089	-3.959	3.286	-1.947	-4.469	-0.030
37	C	300	LYS	1	0.838	0.909	3.729	-0.552	-0.366	0.006	0.041	-0.234	0.000
38	C	301	LEU	0	-0.012	0.016	2.276	-1.436	-0.100	1.641	-0.613	-2.365	0.003
39	C	302	ALA	0	0.027	0.008	2.322	-2.985	-1.096	3.040	-1.479	-3.449	0.005
40	C	303	ASP	-1	-0.793	-0.896	3.559	-0.064	0.044	0.072	0.136	-0.315	0.001
41	C	304	LYS	1	0.781	0.871	6.752	0.348	0.348	0.000	0.000	0.000	0.000
42	C	305	GLU	-1	-0.749	-0.848	1.654	-24.974	-30.994	14.777	-5.315	-3.443	-0.056
43	C	306	LEU	0	0.028	0.018	5.716	0.592	0.592	0.000	0.000	0.000	0.000
44	C	307	VAL	0	0.003	0.006	8.156	0.113	0.113	0.000	0.000	0.000	0.000
45	C	308	HIS	0	-0.009	-0.010	8.347	0.256	0.256	0.000	0.000	0.000	0.000
46	C	309	MET	0	-0.014	0.019	6.767	0.126	0.126	0.000	0.000	0.000	0.000
47	C	310	ILE	0	0.038	0.011	9.657	0.101	0.101	0.000	0.000	0.000	0.000
48	C	311	SER	0	-0.079	-0.053	12.579	0.055	0.055	0.000	0.000	0.000	0.000
49	C	312	TRP	0	0.011	0.021	11.338	0.022	0.022	0.000	0.000	0.000	0.000
50	C	313	ALA	0	0.054	0.016	13.294	0.027	0.027	0.000	0.000	0.000	0.000
51	C	314	LYS	1	0.869	0.918	15.448	0.106	0.106	0.000	0.000	0.000	0.000
52	C	315	LYS	1	0.770	0.907	14.784	0.091	0.091	0.000	0.000	0.000	0.000
53	C	316	ILE	0	-0.012	0.009	15.673	0.005	0.005	0.000	0.000	0.000	0.000
54	C	317	PRO	0	0.003	-0.004	20.025	0.002	0.002	0.000	0.000	0.000	0.000
55	C	318	GLY	0	-0.027	-0.029	23.090	0.010	0.010	0.000	0.000	0.000	0.000
56	C	319	PHE	0	-0.003	-0.018	17.225	0.010	0.010	0.000	0.000	0.000	0.000
57	C	320	VAL	0	-0.011	-0.003	20.664	-0.001	-0.001	0.000	0.000	0.000	0.000
58	C	321	GLU	-1	-0.851	-0.916	22.768	0.049	0.049	0.000	0.000	0.000	0.000
59	C	322	LEU	0	-0.037	0.002	21.761	-0.001	-0.001	0.000	0.000	0.000	0.000
60	C	323	SER	0	-0.036	-0.051	25.446	-0.006	-0.006	0.000	0.000	0.000	0.000
61	C	324	LEU	0	0.010	0.006	22.898	0.005	0.005	0.000	0.000	0.000	0.000
62	C	325	PHE	0	0.031	0.014	21.130	0.005	0.005	0.000	0.000	0.000	0.000
63	C	326	ASP	-1	-0.763	-0.846	21.003	0.095	0.095	0.000	0.000	0.000	0.000
64	C	327	GLN	0	-0.044	-0.022	19.669	0.013	0.013	0.000	0.000	0.000	0.000
65	C	328	VAL	0	-0.014	0.001	16.527	0.013	0.013	0.000	0.000	0.000	0.000
66	C	329	ARG	1	0.874	0.933	16.193	-0.063	-0.063	0.000	0.000	0.000	0.000
67	C	330	LEU	0	0.000	0.003	16.625	0.018	0.018	0.000	0.000	0.000	0.000
68	C	331	LEU	0	0.013	0.014	12.136	0.042	0.042	0.000	0.000	0.000	0.000
69	C	332	GLU	-1	-0.913	-0.973	12.035	0.268	0.268	0.000	0.000	0.000	0.000
70	C	333	SER	0	-0.056	-0.027	11.884	0.025	0.025	0.000	0.000	0.000	0.000
71	C	334	CYS	0	-0.038	-0.011	10.971	-0.002	-0.002	0.000	0.000	0.000	0.000
72	C	335	TRP	0	0.055	0.010	4.692	-0.023	0.241	-0.001	-0.006	-0.257	0.000
73	C	336	MET	0	-0.003	0.013	2.557	-1.330	-0.565	3.084	-0.597	-3.252	0.000
74	C	337	GLU	-1	-0.773	-0.889	4.363	0.577	0.750	0.000	-0.020	-0.153	0.000
75	C	338	VAL	0	-0.031	-0.016	6.586	0.191	0.191	0.000	0.000	0.000	0.000
76	C	339	LEU	0	-0.019	-0.001	2.691	-4.133	-0.993	2.450	-1.358	-4.231	0.012
77	C	340	MET	0	-0.028	0.009	2.220	-2.128	0.415	4.902	-1.556	-5.889	-0.009
78	C	341	MET	0	0.012	0.003	3.539	-0.084	0.015	0.007	0.105	-0.211	0.000
79	C	342	GLY	0	-0.006	0.002	4.997	-0.485	-0.420	-0.001	-0.006	-0.059	0.000
80	C	343	LEU	0	0.006	0.013	2.348	-3.976	-2.142	3.926	-1.312	-4.448	0.006
81	C	344	MET	0	-0.021	0.002	4.288	-1.273	-1.057	0.001	-0.049	-0.168	0.000
82	C	345	TRP	0	-0.036	-0.017	7.159	-0.301	-0.301	0.000	0.000	0.000	0.000
83	C	346	ARG	1	0.738	0.825	2.352	2.908	4.051	0.386	-0.570	-0.960	0.001
84	C	347	SER	0	0.009	-0.009	7.448	-0.129	-0.129	0.000	0.000	0.000	0.000
85	C	348	ILE	0	0.006	0.016	10.072	-0.125	-0.125	0.000	0.000	0.000	0.000
86	C	349	ASP	-1	-0.871	-0.943	12.840	0.333	0.333	0.000	0.000	0.000	0.000
87	C	350	HIS	0	-0.052	-0.024	12.583	-0.067	-0.067	0.000	0.000	0.000	0.000
88	C	351	PRO	0	-0.029	-0.018	13.670	0.041	0.041	0.000	0.000	0.000	0.000
89	C	352	GLY	0	-0.002	0.000	13.412	-0.009	-0.009	0.000	0.000	0.000	0.000
90	C	353	LYS	1	0.817	0.887	11.135	-0.358	-0.358	0.000	0.000	0.000	0.000
91	C	354	LEU	0	-0.018	0.002	4.924	0.003	0.003	0.000	0.000	0.000	0.000
92	C	355	ILE	0	0.007	0.002	8.239	-0.034	-0.034	0.000	0.000	0.000	0.000
93	C	356	PHE	0	0.023	0.000	2.171	-4.877	-1.298	3.348	-1.311	-5.616	0.012
94	C	357	ALA	0	0.042	0.027	5.016	-1.424	-1.309	-0.001	-0.008	-0.106	0.000
95	C	358	PRO	0	-0.019	-0.014	7.836	0.199	0.199	0.000	0.000	0.000	0.000
96	C	359	ASP	-1	-0.880	-0.938	11.402	-0.064	-0.064	0.000	0.000	0.000	0.000
97	C	360	LEU	0	-0.057	-0.025	6.074	-0.010	-0.010	0.000	0.000	0.000	0.000
98	C	361	VAL	0	0.029	0.026	8.682	0.351	0.351	0.000	0.000	0.000	0.000
99	C	362	LEU	0	-0.018	-0.005	6.332	-0.175	-0.175	0.000	0.000	0.000	0.000
100	C	363	ASP	-1	-0.800	-0.891	9.998	0.390	0.390	0.000	0.000	0.000	0.000
101	C	364	ARG	1	0.807	0.851	10.006	-0.018	-0.018	0.000	0.000	0.000	0.000
102	C	365	ASP	-1	-0.801	-0.888	10.534	-0.145	-0.145	0.000	0.000	0.000	0.000
103	C	366	GLU	-1	-0.754	-0.842	10.574	0.202	0.202	0.000	0.000	0.000	0.000
104	C	367	GLY	0	0.027	0.013	7.829	-0.073	-0.073	0.000	0.000	0.000	0.000
105	C	368	LYS	1	0.815	0.879	8.434	-0.099	-0.099	0.000	0.000	0.000	0.000
106	C	369	CYS	0	-0.102	-0.038	9.833	0.002	0.002	0.000	0.000	0.000	0.000
107	C	370	VAL	0	-0.012	-0.005	4.577	-0.090	0.032	-0.001	-0.004	-0.117	0.000
108	C	371	GLU	-1	-0.763	-0.866	7.330	-1.356	-1.356	0.000	0.000	0.000	0.000
109	C	372	GLY	0	0.020	0.005	6.058	-0.767	-0.767	0.000	0.000	0.000	0.000
110	C	373	ILE	0	-0.009	0.004	2.249	-1.539	-0.583	2.833	-0.486	-3.304	0.002
111	C	374	LEU	0	-0.005	0.002	4.551	0.390	0.502	-0.001	-0.006	-0.106	0.000
112	C	375	GLU	-1	-0.838	-0.906	7.617	-0.353	-0.353	0.000	0.000	0.000	0.000
113	C	376	ILE	0	0.016	0.003	2.354	-1.311	-0.336	2.225	-0.455	-2.744	0.001
114	C	377	PHE	0	-0.001	-0.010	3.926	-0.053	0.482	0.002	-0.052	-0.484	0.000
115	C	378	ASP	-1	-0.746	-0.836	6.594	0.199	0.199	0.000	0.000	0.000	0.000
116	C	379	MET	0	-0.014	-0.004	8.458	0.087	0.087	0.000	0.000	0.000	0.000
117	C	380	LEU	0	0.040	0.028	3.060	-0.731	0.076	0.132	-0.158	-0.781	-0.001
118	C	381	LEU	0	0.020	0.026	7.299	0.047	0.047	0.000	0.000	0.000	0.000
119	C	382	ALA	0	-0.013	0.008	10.055	-0.030	-0.030	0.000	0.000	0.000	0.000
120	C	383	THR	0	-0.010	-0.023	9.363	-0.044	-0.044	0.000	0.000	0.000	0.000
121	C	384	THR	0	-0.015	-0.026	8.663	0.046	0.046	0.000	0.000	0.000	0.000
122	C	385	SER	0	-0.051	-0.026	11.120	-0.065	-0.065	0.000	0.000	0.000	0.000
123	C	386	ARG	1	0.882	0.934	14.376	-0.234	-0.234	0.000	0.000	0.000	0.000
124	C	387	PHE	0	0.039	-0.005	9.881	-0.061	-0.061	0.000	0.000	0.000	0.000
125	C	388	ARG	1	0.843	0.928	13.595	-0.486	-0.486	0.000	0.000	0.000	0.000
126	C	389	GLU	-1	-0.897	-0.946	16.980	0.187	0.187	0.000	0.000	0.000	0.000
127	C	390	LEU	0	-0.026	-0.017	17.567	-0.033	-0.033	0.000	0.000	0.000	0.000
128	C	391	LYS	1	0.867	0.953	19.257	-0.203	-0.203	0.000	0.000	0.000	0.000
129	C	392	LEU	0	-0.014	0.021	13.434	-0.030	-0.030	0.000	0.000	0.000	0.000
130	C	393	GLN	0	-0.013	-0.021	17.349	-0.003	-0.003	0.000	0.000	0.000	0.000
131	C	394	HIS	0	0.082	0.041	13.188	0.050	0.050	0.000	0.000	0.000	0.000
132	C	395	LYS	1	0.882	0.918	16.160	-0.105	-0.105	0.000	0.000	0.000	0.000
133	C	396	GLU	-1	-0.741	-0.833	17.699	0.216	0.216	0.000	0.000	0.000	0.000
134	C	397	TYR	0	0.003	-0.018	9.162	0.052	0.052	0.000	0.000	0.000	0.000
135	C	398	LEU	0	-0.011	0.012	13.156	0.037	0.037	0.000	0.000	0.000	0.000
136	C	399	CYS	0	-0.045	-0.015	14.850	-0.010	-0.010	0.000	0.000	0.000	0.000
137	C	400	VAL	0	0.023	0.001	12.681	-0.007	-0.007	0.000	0.000	0.000	0.000
138	C	401	LYS	1	0.819	0.892	8.252	-0.362	-0.362	0.000	0.000	0.000	0.000
139	C	402	ALA	0	0.008	0.005	12.233	-0.005	-0.005	0.000	0.000	0.000	0.000
140	C	403	MET	0	-0.028	-0.018	15.455	-0.019	-0.019	0.000	0.000	0.000	0.000
141	C	404	ILE	0	-0.013	-0.004	9.932	-0.019	-0.019	0.000	0.000	0.000	0.000
142	C	405	LEU	0	-0.027	-0.008	13.638	-0.009	-0.009	0.000	0.000	0.000	0.000
143	C	406	LEU	0	-0.018	-0.013	14.831	-0.039	-0.039	0.000	0.000	0.000	0.000
144	C	407	ASN	0	-0.011	0.000	16.616	-0.040	-0.040	0.000	0.000	0.000	0.000
145	C	408	SER	0	0.019	-0.003	16.103	0.026	0.026	0.000	0.000	0.000	0.000
146	C	409	SER	0	-0.032	-0.011	18.407	-0.018	-0.018	0.000	0.000	0.000	0.000
147	C	410	MET	0	0.016	0.033	20.542	-0.001	-0.001	0.000	0.000	0.000	0.000
148	C	411	TYR	0	0.013	0.034	23.180	-0.007	-0.007	0.000	0.000	0.000	0.000
149	C	412	PRO	0	0.032	0.004	25.988	0.003	0.003	0.000	0.000	0.000	0.000
150	C	413	LEU	0	0.032	0.019	23.666	-0.003	-0.003	0.000	0.000	0.000	0.000
151	C	414	VAL	0	-0.010	0.000	27.960	-0.001	-0.001	0.000	0.000	0.000	0.000
152	C	415	THR	0	0.022	0.013	25.919	0.002	0.002	0.000	0.000	0.000	0.000
153	C	416	ALA	0	0.024	0.012	28.773	-0.004	-0.004	0.000	0.000	0.000	0.000
154	C	417	THR	0	-0.032	-0.011	30.737	0.000	0.000	0.000	0.000	0.000	0.000
155	C	418	GLN	0	-0.016	-0.019	27.053	0.006	0.006	0.000	0.000	0.000	0.000
156	C	419	ASP	-1	-0.706	-0.853	28.797	0.050	0.050	0.000	0.000	0.000	0.000
157	C	420	ALA	0	0.022	0.005	30.514	0.004	0.004	0.000	0.000	0.000	0.000
158	C	421	ASP	-1	-0.849	-0.935	31.594	0.049	0.049	0.000	0.000	0.000	0.000
159	C	422	SER	0	-0.023	-0.010	26.036	0.005	0.005	0.000	0.000	0.000	0.000
160	C	423	SER	0	0.021	-0.031	26.357	0.002	0.002	0.000	0.000	0.000	0.000
161	C	424	ARG	1	0.762	0.887	27.442	-0.045	-0.045	0.000	0.000	0.000	0.000
162	C	425	LYS	1	0.839	0.911	26.838	-0.052	-0.052	0.000	0.000	0.000	0.000
163	C	426	LEU	0	0.030	0.031	21.124	0.003	0.003	0.000	0.000	0.000	0.000
164	C	427	ALA	0	-0.004	-0.002	24.399	0.008	0.008	0.000	0.000	0.000	0.000
165	C	428	HIS	0	-0.019	-0.007	26.641	0.003	0.003	0.000	0.000	0.000	0.000
166	C	429	LEU	0	0.002	0.009	20.603	0.003	0.003	0.000	0.000	0.000	0.000
167	C	430	LEU	0	0.010	0.005	20.438	0.011	0.011	0.000	0.000	0.000	0.000
168	C	431	ASN	0	-0.018	0.009	22.781	0.013	0.013	0.000	0.000	0.000	0.000
169	C	432	ALA	0	0.055	0.033	25.020	0.007	0.007	0.000	0.000	0.000	0.000
170	C	433	VAL	0	0.002	-0.014	18.590	0.000	0.000	0.000	0.000	0.000	0.000
171	C	434	THR	0	0.001	-0.011	21.398	0.020	0.020	0.000	0.000	0.000	0.000
172	C	435	ASP	-1	-0.917	-0.968	22.737	0.097	0.097	0.000	0.000	0.000	0.000
173	C	436	ALA	0	-0.084	-0.045	22.418	-0.004	-0.004	0.000	0.000	0.000	0.000
174	C	437	LEU	0	0.022	0.015	18.454	0.001	0.001	0.000	0.000	0.000	0.000
175	C	438	VAL	0	0.014	0.008	21.791	0.000	0.000	0.000	0.000	0.000	0.000
176	C	439	TRP	0	0.030	-0.001	25.152	-0.006	-0.006	0.000	0.000	0.000	0.000
177	C	440	VAL	0	-0.010	-0.009	21.191	-0.009	-0.009	0.000	0.000	0.000	0.000
178	C	441	ILE	0	0.012	0.017	21.452	-0.004	-0.004	0.000	0.000	0.000	0.000
179	C	442	ALA	0	-0.011	0.003	24.578	-0.005	-0.005	0.000	0.000	0.000	0.000
180	C	443	LYS	1	0.780	0.902	25.203	-0.113	-0.113	0.000	0.000	0.000	0.000
181	C	444	SER	0	-0.049	-0.032	25.621	-0.003	-0.003	0.000	0.000	0.000	0.000
182	C	445	GLY	0	-0.010	0.000	27.682	-0.003	-0.003	0.000	0.000	0.000	0.000
183	C	446	ILE	0	-0.021	0.002	26.863	-0.007	-0.007	0.000	0.000	0.000	0.000
184	C	447	SER	0	0.031	0.009	31.151	0.000	0.000	0.000	0.000	0.000	0.000
185	C	448	SER	0	0.073	0.034	31.314	0.007	0.007	0.000	0.000	0.000	0.000
186	C	449	GLN	0	0.073	0.030	30.900	0.004	0.004	0.000	0.000	0.000	0.000
187	C	450	GLN	0	0.022	0.012	29.110	0.009	0.009	0.000	0.000	0.000	0.000
188	C	451	GLN	0	-0.033	-0.021	26.935	0.012	0.012	0.000	0.000	0.000	0.000
189	C	452	SER	0	0.004	-0.008	25.930	0.010	0.010	0.000	0.000	0.000	0.000
190	C	453	MET	0	0.002	0.010	25.617	0.009	0.009	0.000	0.000	0.000	0.000
191	C	454	ARG	1	0.741	0.833	20.596	-0.193	-0.193	0.000	0.000	0.000	0.000
192	C	455	LEU	0	0.041	0.015	21.453	0.020	0.020	0.000	0.000	0.000	0.000
193	C	456	ALA	0	0.023	0.011	21.154	0.014	0.014	0.000	0.000	0.000	0.000
194	C	457	ASN	0	-0.027	-0.021	19.952	0.010	0.010	0.000	0.000	0.000	0.000
195	C	458	LEU	0	0.018	0.007	16.180	0.020	0.020	0.000	0.000	0.000	0.000
196	C	459	LEU	0	0.006	-0.003	16.380	0.030	0.030	0.000	0.000	0.000	0.000
197	C	460	MET	0	-0.019	-0.009	17.484	-0.005	-0.005	0.000	0.000	0.000	0.000
198	C	461	LEU	0	0.001	0.009	13.502	-0.012	-0.012	0.000	0.000	0.000	0.000
199	C	462	LEU	0	0.018	0.020	12.857	0.039	0.039	0.000	0.000	0.000	0.000
200	C	463	SER	0	-0.022	-0.018	12.786	0.000	0.000	0.000	0.000	0.000	0.000
201	C	464	HIS	0	-0.017	-0.001	11.496	-0.049	-0.049	0.000	0.000	0.000	0.000
202	C	465	VAL	0	-0.007	-0.001	7.635	0.002	0.002	0.000	0.000	0.000	0.000
203	C	466	ARG	1	0.821	0.900	8.162	-0.288	-0.288	0.000	0.000	0.000	0.000
204	C	467	HIS	0	-0.041	-0.023	9.564	-0.015	-0.015	0.000	0.000	0.000	0.000
205	C	468	ALA	0	0.038	0.010	5.554	-0.153	-0.153	0.000	0.000	0.000	0.000
206	C	469	SER	0	-0.028	-0.039	4.913	-0.428	-0.273	-0.001	-0.012	-0.142	0.000
207	C	470	ASN	0	-0.002	-0.002	6.000	-0.023	-0.023	0.000	0.000	0.000	0.000
208	C	471	LYS	1	0.837	0.913	5.689	0.436	0.436	0.000	0.000	0.000	0.000
209	C	472	GLY	0	0.021	-0.001	2.109	-1.777	-1.279	2.453	-1.388	-1.563	0.001
210	C	473	MET	0	0.001	0.006	3.089	0.621	1.017	0.184	0.631	-1.210	-0.009
211	C	474	GLU	-1	-0.827	-0.909	5.374	-0.480	-0.408	-0.001	-0.005	-0.067	0.000
212	C	475	HIS	0	-0.009	0.014	1.824	-16.589	-22.468	16.827	-5.224	-5.725	-0.049
213	C	476	LEU	0	0.028	0.009	2.146	-3.385	-1.123	3.383	-1.496	-4.149	0.008
214	C	477	LEU	0	0.033	0.026	3.885	-0.685	-0.291	0.019	-0.130	-0.283	0.001
215	C	478	ASN	0	-0.043	-0.031	5.455	0.424	0.424	0.000	0.000	0.000	0.000
216	C	479	MET	0	-0.062	-0.026	3.705	0.199	0.439	0.001	-0.033	-0.208	0.000
217	C	480	LYS	1	0.788	0.888	6.432	-0.294	-0.294	0.000	0.000	0.000	0.000
218	C	481	CYS	0	-0.048	-0.024	9.042	-0.082	-0.082	0.000	0.000	0.000	0.000
219	C	482	LYS	1	0.764	0.855	7.864	0.886	0.886	0.000	0.000	0.000	0.000
220	C	483	ASN	0	-0.085	-0.040	11.066	0.021	0.021	0.000	0.000	0.000	0.000
221	C	484	VAL	0	-0.020	0.002	8.440	0.022	0.022	0.000	0.000	0.000	0.000
222	C	485	VAL	0	-0.031	-0.014	5.524	-0.018	-0.018	0.000	0.000	0.000	0.000
223	C	486	PRO	0	-0.001	0.014	8.759	0.073	0.073	0.000	0.000	0.000	0.000
224	C	487	VAL	0	0.009	-0.003	6.460	-0.095	-0.095	0.000	0.000	0.000	0.000
225	C	488	TYR	0	-0.011	-0.017	9.377	-0.097	-0.097	0.000	0.000	0.000	0.000
226	C	489	ASP	-1	-0.797	-0.900	11.502	-0.062	-0.062	0.000	0.000	0.000	0.000
227	C	490	LEU	0	0.012	0.016	11.459	0.040	0.040	0.000	0.000	0.000	0.000
228	C	491	LEU	0	0.007	0.003	4.842	0.092	0.092	0.000	0.000	0.000	0.000
229	C	492	LEU	0	-0.038	-0.018	9.071	0.143	0.143	0.000	0.000	0.000	0.000
230	C	493	GLU	-1	-0.846	-0.905	11.473	0.172	0.172	0.000	0.000	0.000	0.000
231	C	494	MET	0	-0.052	-0.034	9.539	-0.032	-0.032	0.000	0.000	0.000	0.000
232	C	495	LEU	0	-0.006	-0.012	5.391	0.221	0.221	0.000	0.000	0.000	0.000
233	C	496	ASN	0	-0.059	-0.039	9.555	-0.035	-0.035	0.000	0.000	0.000	0.000
234	C	497	ALA	-1	-0.916	-0.935	11.090	0.228	0.228	0.000	0.000	0.000	0.000

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