FMO DATABASE

FMODB ID: QLKKY

Calculation Name: 2ETX-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ETX

Chain ID: A

ChEMBL ID:

UniProt ID: Q14676

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	194
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2009864.011436
FMO2-HF: Nuclear repulsion	1935481.930597
FMO2-HF: Total energy	-74382.080838
FMO2-MP2: Total energy	-74599.116255

3D Structure Molmil

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1892:ALA)

Summations of interaction energy for fragment #1(A:1892:ALA)

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.
-7.338	-3.107	2.726	-3.005	-3.953	-0.029

Interaction energy analysis for fragmet #1(A:1892:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.866 / q_NPA : 0.928

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].
3	A	1894	LYS	1	0.957	0.998	3.864	45.528	46.655	-0.008	-0.488	-0.630	0.001
22	A	1913	GLY	0	0.016	0.023	4.753	-4.078	-3.953	-0.001	-0.030	-0.095	0.000
23	A	1914	GLY	0	-0.039	-0.035	2.523	-23.869	-21.071	2.738	-2.592	-2.944	-0.030
24	A	1915	SER	0	-0.071	-0.036	3.484	7.139	7.256	-0.001	0.131	-0.247	0.000
25	A	1916	LEU	0	0.020	0.008	5.382	-0.534	-0.563	-0.001	-0.001	0.031	0.000
71	A	1962	PHE	0	-0.030	-0.028	4.150	0.599	0.692	-0.001	-0.025	-0.068	0.000
4	A	1895	VAL	0	0.042	0.021	6.546	2.819	2.819	0.000	0.000	0.000	0.000
5	A	1896	LEU	0	0.014	0.020	9.337	1.475	1.475	0.000	0.000	0.000	0.000
6	A	1897	PHE	0	0.054	0.026	11.178	0.280	0.280	0.000	0.000	0.000	0.000
7	A	1898	THR	0	-0.025	-0.031	15.572	0.830	0.830	0.000	0.000	0.000	0.000
8	A	1899	GLY	0	0.015	0.033	19.281	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	1900	VAL	0	0.005	-0.003	20.460	0.654	0.654	0.000	0.000	0.000	0.000
10	A	1901	VAL	0	0.019	0.013	19.233	-0.741	-0.741	0.000	0.000	0.000	0.000
11	A	1902	ASP	-1	-0.751	-0.876	16.996	-16.913	-16.913	0.000	0.000	0.000	0.000
12	A	1903	ALA	0	0.064	0.026	16.244	-1.070	-1.070	0.000	0.000	0.000	0.000
13	A	1904	ARG	1	0.825	0.913	16.458	15.463	15.463	0.000	0.000	0.000	0.000
14	A	1905	GLY	0	0.049	0.027	13.935	-0.968	-0.968	0.000	0.000	0.000	0.000
15	A	1906	GLU	-1	-0.901	-0.959	11.843	-20.518	-20.518	0.000	0.000	0.000	0.000
16	A	1907	ARG	1	0.922	0.939	10.854	14.574	14.574	0.000	0.000	0.000	0.000
17	A	1908	ALA	0	-0.049	-0.016	11.509	-0.426	-0.426	0.000	0.000	0.000	0.000
18	A	1909	VAL	0	0.027	0.007	6.599	-2.253	-2.253	0.000	0.000	0.000	0.000
19	A	1910	LEU	0	-0.022	-0.013	6.569	-4.404	-4.404	0.000	0.000	0.000	0.000
20	A	1911	ALA	0	-0.042	-0.024	7.595	-1.377	-1.377	0.000	0.000	0.000	0.000
21	A	1912	LEU	0	-0.026	0.010	7.148	1.199	1.199	0.000	0.000	0.000	0.000
26	A	1917	ALA	0	-0.035	-0.015	8.971	-0.460	-0.460	0.000	0.000	0.000	0.000
27	A	1918	GLY	0	0.035	0.025	10.380	1.707	1.707	0.000	0.000	0.000	0.000
28	A	1919	SER	0	-0.027	-0.046	13.452	1.477	1.477	0.000	0.000	0.000	0.000
29	A	1920	ALA	0	0.007	-0.010	13.718	-1.566	-1.566	0.000	0.000	0.000	0.000
30	A	1921	ALA	0	0.024	0.015	15.435	-0.388	-0.388	0.000	0.000	0.000	0.000
31	A	1922	GLU	-1	-0.905	-0.927	10.753	-23.462	-23.462	0.000	0.000	0.000	0.000
32	A	1923	ALA	0	-0.051	-0.015	9.931	-3.268	-3.268	0.000	0.000	0.000	0.000
33	A	1924	SER	0	-0.004	-0.024	6.945	-1.288	-1.288	0.000	0.000	0.000	0.000
34	A	1925	HIS	0	0.071	0.050	6.519	-0.921	-0.921	0.000	0.000	0.000	0.000
35	A	1926	LEU	0	-0.010	0.002	10.933	0.001	0.001	0.000	0.000	0.000	0.000
36	A	1927	VAL	0	-0.004	0.004	12.686	0.360	0.360	0.000	0.000	0.000	0.000
37	A	1928	THR	0	-0.058	-0.059	15.361	0.830	0.830	0.000	0.000	0.000	0.000
38	A	1929	ASP	-1	-0.781	-0.865	19.186	-13.331	-13.331	0.000	0.000	0.000	0.000
39	A	1930	ARG	1	0.855	0.923	22.432	11.364	11.364	0.000	0.000	0.000	0.000
40	A	1931	ILE	0	-0.026	0.003	23.580	-0.522	-0.522	0.000	0.000	0.000	0.000
41	A	1932	ARG	1	0.793	0.855	23.722	13.283	13.283	0.000	0.000	0.000	0.000
42	A	1933	ARG	1	0.852	0.893	25.263	9.566	9.566	0.000	0.000	0.000	0.000
43	A	1934	THR	0	-0.011	-0.006	23.452	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	1935	VAL	0	0.089	0.042	22.022	-0.317	-0.317	0.000	0.000	0.000	0.000
45	A	1936	LYS	1	0.964	0.984	18.231	15.714	15.714	0.000	0.000	0.000	0.000
46	A	1937	PHE	0	0.061	0.022	19.202	-0.873	-0.873	0.000	0.000	0.000	0.000
47	A	1938	LEU	0	0.012	0.007	20.872	-0.329	-0.329	0.000	0.000	0.000	0.000
48	A	1939	CYS	0	-0.020	-0.009	19.181	0.086	0.086	0.000	0.000	0.000	0.000
49	A	1940	ALA	0	-0.001	-0.010	16.649	-0.634	-0.634	0.000	0.000	0.000	0.000
50	A	1941	LEU	0	-0.028	-0.005	17.596	-0.542	-0.542	0.000	0.000	0.000	0.000
51	A	1942	GLY	0	0.039	0.002	20.248	0.045	0.045	0.000	0.000	0.000	0.000
52	A	1943	ARG	1	0.804	0.891	11.795	23.423	23.423	0.000	0.000	0.000	0.000
53	A	1944	GLY	0	0.064	0.047	16.349	-0.852	-0.852	0.000	0.000	0.000	0.000
54	A	1945	ILE	0	-0.061	-0.009	12.554	-0.669	-0.669	0.000	0.000	0.000	0.000
55	A	1946	PRO	0	-0.005	-0.015	11.136	1.384	1.384	0.000	0.000	0.000	0.000
56	A	1947	ILE	0	0.001	0.011	13.997	-1.006	-1.006	0.000	0.000	0.000	0.000
57	A	1948	LEU	0	-0.023	-0.003	12.320	0.513	0.513	0.000	0.000	0.000	0.000
58	A	1949	SER	0	0.072	0.030	16.394	0.024	0.024	0.000	0.000	0.000	0.000
59	A	1950	LEU	0	-0.008	-0.025	16.055	-1.039	-1.039	0.000	0.000	0.000	0.000
60	A	1951	ASP	-1	-0.829	-0.902	16.195	-16.416	-16.416	0.000	0.000	0.000	0.000
61	A	1952	TRP	0	0.022	0.019	7.891	-0.764	-0.764	0.000	0.000	0.000	0.000
62	A	1953	LEU	0	-0.019	0.001	9.685	-1.169	-1.169	0.000	0.000	0.000	0.000
63	A	1954	HIS	0	-0.068	-0.033	12.923	0.493	0.493	0.000	0.000	0.000	0.000
64	A	1955	GLN	0	0.015	-0.012	16.144	0.219	0.219	0.000	0.000	0.000	0.000
65	A	1956	SER	0	-0.011	-0.011	10.443	-0.641	-0.641	0.000	0.000	0.000	0.000
66	A	1957	ARG	1	0.883	0.940	12.516	20.614	20.614	0.000	0.000	0.000	0.000
67	A	1958	LYS	1	0.896	0.957	13.692	15.141	15.141	0.000	0.000	0.000	0.000
68	A	1959	ALA	0	0.001	0.008	13.625	0.806	0.806	0.000	0.000	0.000	0.000
69	A	1960	GLY	0	-0.014	0.003	12.958	0.304	0.304	0.000	0.000	0.000	0.000
70	A	1961	PHE	0	-0.024	-0.025	9.039	-1.606	-1.606	0.000	0.000	0.000	0.000
72	A	1963	LEU	0	0.018	0.021	8.387	-0.234	-0.234	0.000	0.000	0.000	0.000
73	A	1964	PRO	0	0.033	0.014	10.706	-2.056	-2.056	0.000	0.000	0.000	0.000
74	A	1965	PRO	0	-0.021	-0.015	10.628	0.654	0.654	0.000	0.000	0.000	0.000
75	A	1966	ASP	-1	-0.884	-0.954	13.101	-19.571	-19.571	0.000	0.000	0.000	0.000
76	A	1967	GLU	-1	-0.910	-0.954	16.435	-14.473	-14.473	0.000	0.000	0.000	0.000
77	A	1968	TYR	0	-0.045	-0.020	15.416	0.631	0.631	0.000	0.000	0.000	0.000
78	A	1969	VAL	0	0.003	0.001	17.457	-0.410	-0.410	0.000	0.000	0.000	0.000
79	A	1970	VAL	0	-0.049	-0.025	18.918	0.697	0.697	0.000	0.000	0.000	0.000
80	A	1971	THR	0	0.014	0.013	21.315	0.270	0.270	0.000	0.000	0.000	0.000
81	A	1972	ASP	-1	-0.758	-0.894	24.838	-11.274	-11.274	0.000	0.000	0.000	0.000
82	A	1973	PRO	0	0.079	0.029	27.317	0.191	0.191	0.000	0.000	0.000	0.000
83	A	1974	GLU	-1	-0.855	-0.890	30.738	-9.509	-9.509	0.000	0.000	0.000	0.000
84	A	1975	GLN	0	-0.037	-0.040	28.731	0.293	0.293	0.000	0.000	0.000	0.000
85	A	1976	GLU	-1	-0.851	-0.913	26.971	-11.679	-11.679	0.000	0.000	0.000	0.000
86	A	1977	LYS	1	0.908	0.960	30.541	8.769	8.769	0.000	0.000	0.000	0.000
87	A	1978	ASN	0	-0.083	-0.048	32.980	0.496	0.496	0.000	0.000	0.000	0.000
88	A	1979	PHE	0	0.014	-0.001	29.799	0.171	0.171	0.000	0.000	0.000	0.000
89	A	1980	GLY	0	0.003	0.011	33.400	0.096	0.096	0.000	0.000	0.000	0.000
90	A	1981	PHE	0	-0.058	-0.039	25.839	0.081	0.081	0.000	0.000	0.000	0.000
91	A	1982	SER	0	0.030	0.017	27.469	-0.125	-0.125	0.000	0.000	0.000	0.000
92	A	1983	LEU	0	0.024	-0.007	21.458	-0.162	-0.162	0.000	0.000	0.000	0.000
93	A	1984	GLN	0	0.048	0.027	20.376	-0.924	-0.924	0.000	0.000	0.000	0.000
94	A	1985	ASP	-1	-0.847	-0.909	23.062	-11.859	-11.859	0.000	0.000	0.000	0.000
95	A	1986	ALA	0	-0.038	-0.013	24.685	-0.046	-0.046	0.000	0.000	0.000	0.000
96	A	1987	LEU	0	-0.023	-0.030	18.023	-0.307	-0.307	0.000	0.000	0.000	0.000
97	A	1988	SER	0	-0.043	-0.026	20.174	-0.760	-0.760	0.000	0.000	0.000	0.000
98	A	1989	ARG	1	0.872	0.923	22.205	11.253	11.253	0.000	0.000	0.000	0.000
99	A	1990	ALA	0	0.008	0.006	20.559	0.027	0.027	0.000	0.000	0.000	0.000
100	A	1991	ARG	1	0.790	0.889	16.051	17.497	17.497	0.000	0.000	0.000	0.000
101	A	1992	GLU	-1	-0.958	-0.951	19.772	-13.447	-13.447	0.000	0.000	0.000	0.000
102	A	1993	ARG	1	0.828	0.896	23.010	12.165	12.165	0.000	0.000	0.000	0.000
103	A	1994	ARG	1	0.863	0.949	18.702	15.681	15.681	0.000	0.000	0.000	0.000
104	A	1995	LEU	0	-0.019	-0.006	23.086	0.521	0.521	0.000	0.000	0.000	0.000
105	A	1996	LEU	0	-0.050	-0.030	25.835	0.564	0.564	0.000	0.000	0.000	0.000
106	A	1997	GLU	-1	-0.819	-0.888	23.729	-12.804	-12.804	0.000	0.000	0.000	0.000
107	A	1998	GLY	0	-0.017	-0.003	27.054	0.342	0.342	0.000	0.000	0.000	0.000
108	A	1999	TYR	0	-0.018	-0.012	29.887	0.398	0.398	0.000	0.000	0.000	0.000
109	A	2000	GLU	-1	-0.812	-0.874	30.384	-9.593	-9.593	0.000	0.000	0.000	0.000
110	A	2001	ILE	0	0.030	0.011	30.541	0.353	0.353	0.000	0.000	0.000	0.000
111	A	2002	TYR	0	-0.015	0.007	32.631	-0.089	-0.089	0.000	0.000	0.000	0.000
112	A	2003	VAL	0	0.003	-0.006	32.158	0.006	0.006	0.000	0.000	0.000	0.000
113	A	2004	THR	0	-0.031	-0.026	35.338	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	2005	PRO	0	-0.020	-0.027	37.487	-0.152	-0.152	0.000	0.000	0.000	0.000
115	A	2006	GLY	0	0.047	0.030	38.089	-0.112	-0.112	0.000	0.000	0.000	0.000
116	A	2007	VAL	0	-0.107	-0.036	35.155	0.030	0.030	0.000	0.000	0.000	0.000
117	A	2008	GLN	0	0.020	0.007	35.120	-0.359	-0.359	0.000	0.000	0.000	0.000
118	A	2009	PRO	0	0.007	-0.016	30.879	0.107	0.107	0.000	0.000	0.000	0.000
119	A	2010	PRO	0	0.022	0.018	30.963	0.045	0.045	0.000	0.000	0.000	0.000
120	A	2011	PRO	0	0.046	0.022	30.842	-0.427	-0.427	0.000	0.000	0.000	0.000
121	A	2012	PRO	0	0.003	-0.007	27.951	-0.271	-0.271	0.000	0.000	0.000	0.000
122	A	2013	GLN	0	0.031	0.020	26.161	-0.316	-0.316	0.000	0.000	0.000	0.000
123	A	2014	MET	0	-0.032	0.002	26.437	-0.456	-0.456	0.000	0.000	0.000	0.000
124	A	2015	GLY	0	0.057	0.010	27.286	-0.201	-0.201	0.000	0.000	0.000	0.000
125	A	2016	GLU	-1	-0.932	-0.970	21.941	-14.273	-14.273	0.000	0.000	0.000	0.000
126	A	2017	ILE	0	0.023	-0.001	22.651	-0.636	-0.636	0.000	0.000	0.000	0.000
127	A	2018	ILE	0	0.001	0.005	24.052	-0.228	-0.228	0.000	0.000	0.000	0.000
128	A	2019	SER	0	0.001	0.016	22.053	-0.271	-0.271	0.000	0.000	0.000	0.000
129	A	2020	CYS	0	-0.082	-0.035	19.515	-0.898	-0.898	0.000	0.000	0.000	0.000
130	A	2021	CYS	0	-0.006	0.009	20.361	-0.548	-0.548	0.000	0.000	0.000	0.000
131	A	2022	GLY	0	-0.019	-0.010	22.628	0.259	0.259	0.000	0.000	0.000	0.000
132	A	2023	GLY	0	0.027	0.030	23.423	0.392	0.392	0.000	0.000	0.000	0.000
133	A	2024	THR	0	-0.038	-0.032	26.028	-0.404	-0.404	0.000	0.000	0.000	0.000
134	A	2025	TYR	0	0.005	0.016	27.728	0.371	0.371	0.000	0.000	0.000	0.000
135	A	2026	LEU	0	-0.012	-0.018	29.420	-0.034	-0.034	0.000	0.000	0.000	0.000
136	A	2027	PRO	0	0.008	0.003	31.933	0.065	0.065	0.000	0.000	0.000	0.000
137	A	2028	SER	0	-0.043	-0.031	33.453	0.298	0.298	0.000	0.000	0.000	0.000
138	A	2029	MET	0	0.054	0.051	37.238	-0.176	-0.176	0.000	0.000	0.000	0.000
139	A	2030	PRO	0	-0.007	0.002	38.134	0.100	0.100	0.000	0.000	0.000	0.000
140	A	2031	ARG	1	0.918	0.938	39.104	8.104	8.104	0.000	0.000	0.000	0.000
141	A	2032	SER	0	0.017	0.007	42.326	0.121	0.121	0.000	0.000	0.000	0.000
142	A	2033	TYR	0	0.087	0.048	41.869	-0.233	-0.233	0.000	0.000	0.000	0.000
143	A	2034	LYS	1	0.857	0.914	33.959	9.274	9.274	0.000	0.000	0.000	0.000
144	A	2035	PRO	0	0.022	0.011	37.966	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	2036	GLN	0	0.025	0.011	33.113	-0.304	-0.304	0.000	0.000	0.000	0.000
146	A	2037	ARG	1	0.791	0.892	34.818	8.245	8.245	0.000	0.000	0.000	0.000
147	A	2038	VAL	0	-0.017	-0.014	35.044	0.237	0.237	0.000	0.000	0.000	0.000
148	A	2039	VAL	0	-0.014	-0.017	36.698	-0.176	-0.176	0.000	0.000	0.000	0.000
149	A	2040	ILE	0	0.003	0.020	33.031	0.120	0.120	0.000	0.000	0.000	0.000
150	A	2041	THR	0	0.010	-0.032	37.187	0.069	0.069	0.000	0.000	0.000	0.000
151	A	2042	CYS	0	-0.039	-0.005	40.097	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	2043	PRO	0	0.099	0.034	42.346	0.051	0.051	0.000	0.000	0.000	0.000
153	A	2044	GLN	0	-0.021	-0.009	43.067	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	2045	ASP	-1	-0.772	-0.873	41.180	-7.749	-7.749	0.000	0.000	0.000	0.000
155	A	2046	PHE	0	0.059	0.048	44.617	-0.038	-0.038	0.000	0.000	0.000	0.000
156	A	2047	PRO	0	-0.006	-0.002	47.251	0.061	0.061	0.000	0.000	0.000	0.000
157	A	2048	HIS	0	-0.014	0.002	44.191	0.139	0.139	0.000	0.000	0.000	0.000
158	A	2049	CYS	0	-0.062	-0.033	44.422	-0.154	-0.154	0.000	0.000	0.000	0.000
159	A	2050	SER	0	0.037	0.015	46.274	-0.029	-0.029	0.000	0.000	0.000	0.000
160	A	2051	ILE	0	-0.004	-0.004	45.375	0.059	0.059	0.000	0.000	0.000	0.000
161	A	2052	PRO	0	0.017	-0.004	42.718	0.021	0.021	0.000	0.000	0.000	0.000
162	A	2053	LEU	0	0.053	0.035	44.776	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	2054	ARG	1	0.936	0.978	47.700	6.309	6.309	0.000	0.000	0.000	0.000
164	A	2055	VAL	0	-0.092	-0.041	44.437	0.076	0.076	0.000	0.000	0.000	0.000
165	A	2056	GLY	0	0.038	0.014	45.583	-0.117	-0.117	0.000	0.000	0.000	0.000
166	A	2057	LEU	0	-0.080	-0.037	40.078	-0.123	-0.123	0.000	0.000	0.000	0.000
167	A	2058	PRO	0	-0.009	-0.003	40.145	0.077	0.077	0.000	0.000	0.000	0.000
168	A	2059	LEU	0	0.033	0.025	40.456	-0.221	-0.221	0.000	0.000	0.000	0.000
169	A	2060	LEU	0	-0.016	-0.006	36.611	0.066	0.066	0.000	0.000	0.000	0.000
170	A	2061	SER	0	0.080	0.033	38.913	-0.128	-0.128	0.000	0.000	0.000	0.000
171	A	2062	PRO	0	0.047	0.010	34.605	-0.214	-0.214	0.000	0.000	0.000	0.000
172	A	2063	GLU	-1	-0.765	-0.835	33.605	-10.005	-10.005	0.000	0.000	0.000	0.000
173	A	2064	PHE	0	0.005	0.011	33.112	-0.194	-0.194	0.000	0.000	0.000	0.000
174	A	2065	LEU	0	-0.027	-0.006	27.887	-0.241	-0.241	0.000	0.000	0.000	0.000
175	A	2066	LEU	0	-0.032	-0.026	29.310	-0.411	-0.411	0.000	0.000	0.000	0.000
176	A	2067	THR	0	-0.017	-0.028	29.816	-0.285	-0.285	0.000	0.000	0.000	0.000
177	A	2068	GLY	0	0.027	0.029	30.860	-0.161	-0.161	0.000	0.000	0.000	0.000
178	A	2069	VAL	0	0.003	-0.022	24.816	-0.279	-0.279	0.000	0.000	0.000	0.000
179	A	2070	LEU	0	-0.024	-0.001	26.027	-0.494	-0.494	0.000	0.000	0.000	0.000
180	A	2071	LYS	1	0.868	0.935	26.948	9.336	9.336	0.000	0.000	0.000	0.000
181	A	2072	GLN	0	-0.015	-0.008	23.942	-0.182	-0.182	0.000	0.000	0.000	0.000
182	A	2073	GLU	-1	-0.898	-0.959	27.300	-9.616	-9.616	0.000	0.000	0.000	0.000
183	A	2074	ALA	0	0.009	0.007	30.918	0.184	0.184	0.000	0.000	0.000	0.000
184	A	2075	LYS	1	0.871	0.935	32.538	9.355	9.355	0.000	0.000	0.000	0.000
185	A	2076	PRO	0	0.010	-0.008	36.219	0.046	0.046	0.000	0.000	0.000	0.000
186	A	2077	GLU	-1	-0.868	-0.941	38.120	-8.117	-8.117	0.000	0.000	0.000	0.000
187	A	2078	ALA	0	-0.019	-0.006	39.702	0.178	0.178	0.000	0.000	0.000	0.000
188	A	2079	PHE	0	-0.026	-0.016	36.136	0.015	0.015	0.000	0.000	0.000	0.000
189	A	2080	VAL	0	-0.003	0.002	40.469	-0.077	-0.077	0.000	0.000	0.000	0.000
190	A	2081	LEU	0	-0.041	-0.016	41.443	0.095	0.095	0.000	0.000	0.000	0.000
191	A	2082	SER	0	-0.026	-0.044	44.890	0.035	0.035	0.000	0.000	0.000	0.000
192	A	2083	PRO	0	-0.047	-0.040	47.631	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	2084	LEU	0	-0.079	-0.050	49.194	0.061	0.061	0.000	0.000	0.000	0.000
194	A	2085	GLU	-2	-1.807	-1.847	51.196	-12.385	-12.385	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1892:ALA)