FMO DATABASE

FMODB ID: 6YZRZ

Calculation Name: 3ILS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ILS

Chain ID: A

ChEMBL ID:

UniProt ID: Q12053

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	265
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3581242.03437
FMO2-HF: Nuclear repulsion	3476220.380884
FMO2-HF: Total energy	-105021.653486
FMO2-MP2: Total energy	-105317.73897

3D Structure

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:1845:LEU)

Summations of interaction energy for fragment #1(A:1845:LEU)

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.
-1.866	-0.066	-0.019	-0.802	-0.979	0.003

Interaction energy analysis for fragmet #1(A:1845:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.022

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	1847	PRO	0	0.020	0.017	3.793	-1.737	0.063	-0.019	-0.802	-0.979	0.003
4	A	1848	TYR	0	0.033	0.010	6.383	0.485	0.485	0.000	0.000	0.000	0.000
5	A	1849	CYS	0	0.001	0.012	7.811	0.016	0.016	0.000	0.000	0.000	0.000
6	A	1850	ARG	1	0.781	0.909	11.583	0.359	0.359	0.000	0.000	0.000	0.000
7	A	1851	PRO	0	0.019	0.021	14.014	0.007	0.007	0.000	0.000	0.000	0.000
8	A	1852	SER	0	0.052	0.015	16.203	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	1853	THR	0	0.001	0.017	19.561	0.020	0.020	0.000	0.000	0.000	0.000
10	A	1854	SER	0	0.012	-0.009	23.096	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	1855	VAL	0	-0.023	-0.004	26.298	0.007	0.007	0.000	0.000	0.000	0.000
12	A	1856	VAL	0	-0.009	-0.004	30.044	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	1857	LEU	0	-0.021	-0.007	32.356	0.000	0.000	0.000	0.000	0.000	0.000
14	A	1858	GLN	0	0.000	-0.004	35.284	0.004	0.004	0.000	0.000	0.000	0.000
15	A	1859	GLY	0	0.046	0.033	37.225	0.001	0.001	0.000	0.000	0.000	0.000
16	A	1860	LEU	0	0.007	-0.007	37.196	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	1861	PRO	0	0.061	0.016	32.966	0.003	0.003	0.000	0.000	0.000	0.000
18	A	1862	MET	0	-0.046	-0.004	31.398	0.002	0.002	0.000	0.000	0.000	0.000
19	A	1863	VAL	0	-0.033	-0.012	35.488	0.003	0.003	0.000	0.000	0.000	0.000
20	A	1864	ALA	0	-0.024	0.002	37.930	0.001	0.001	0.000	0.000	0.000	0.000
21	A	1865	ARG	1	0.933	0.966	38.076	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	1866	LYS	1	0.827	0.911	35.909	0.005	0.005	0.000	0.000	0.000	0.000
23	A	1867	THR	0	0.041	0.017	31.706	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	1868	LEU	0	-0.020	-0.001	32.187	0.002	0.002	0.000	0.000	0.000	0.000
25	A	1869	PHE	0	-0.015	-0.018	27.383	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	1870	MET	0	-0.024	-0.001	29.078	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	1871	LEU	0	0.003	0.001	23.112	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	1872	PRO	0	-0.010	0.006	23.621	0.006	0.006	0.000	0.000	0.000	0.000
29	A	1873	ASP	-1	-0.764	-0.866	26.078	-0.115	-0.115	0.000	0.000	0.000	0.000
30	A	1874	GLY	0	-0.002	-0.015	26.701	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	1875	GLY	0	0.047	0.051	26.786	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	1876	GLY	0	-0.042	-0.029	25.094	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	1877	SER	0	0.000	0.001	25.571	0.001	0.001	0.000	0.000	0.000	0.000
34	A	1878	ALA	0	0.057	0.027	28.212	0.004	0.004	0.000	0.000	0.000	0.000
35	A	1879	PHE	0	-0.053	-0.048	29.540	0.007	0.007	0.000	0.000	0.000	0.000
36	A	1880	SER	0	0.001	-0.004	31.490	0.005	0.005	0.000	0.000	0.000	0.000
37	A	1881	TYR	0	-0.011	-0.028	29.424	0.005	0.005	0.000	0.000	0.000	0.000
38	A	1882	ALA	0	-0.036	-0.012	34.883	0.005	0.005	0.000	0.000	0.000	0.000
39	A	1883	SER	0	-0.040	-0.012	37.014	0.003	0.003	0.000	0.000	0.000	0.000
40	A	1884	LEU	0	-0.005	-0.006	36.399	0.002	0.002	0.000	0.000	0.000	0.000
41	A	1885	PRO	0	-0.002	0.001	40.021	0.002	0.002	0.000	0.000	0.000	0.000
42	A	1886	ARG	1	0.922	0.960	41.992	0.023	0.023	0.000	0.000	0.000	0.000
43	A	1887	LEU	0	-0.007	0.003	38.348	0.000	0.000	0.000	0.000	0.000	0.000
44	A	1888	LYS	1	0.913	0.948	42.924	0.022	0.022	0.000	0.000	0.000	0.000
45	A	1889	SER	0	-0.051	-0.011	42.165	0.003	0.003	0.000	0.000	0.000	0.000
46	A	1890	ASP	-1	-0.852	-0.926	42.435	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	1891	THR	0	-0.034	-0.035	37.070	0.003	0.003	0.000	0.000	0.000	0.000
48	A	1892	ALA	0	-0.021	0.001	35.685	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	1893	VAL	0	0.025	0.006	33.677	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	1894	VAL	0	-0.026	-0.017	28.451	0.000	0.000	0.000	0.000	0.000	0.000
51	A	1895	GLY	0	0.023	0.024	29.088	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	1896	LEU	0	-0.028	-0.024	22.064	0.002	0.002	0.000	0.000	0.000	0.000
53	A	1897	ASN	0	-0.023	-0.014	24.255	0.001	0.001	0.000	0.000	0.000	0.000
54	A	1898	CYM	-1	-0.764	-0.816	20.707	-0.237	-0.237	0.000	0.000	0.000	0.000
55	A	1899	PRO	0	-0.038	-0.022	17.152	0.007	0.007	0.000	0.000	0.000	0.000
56	A	1900	TYR	0	0.047	-0.011	13.160	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	1901	ALA	0	-0.023	-0.017	20.027	0.002	0.002	0.000	0.000	0.000	0.000
58	A	1902	ARG	1	0.906	0.935	23.576	0.123	0.123	0.000	0.000	0.000	0.000
59	A	1903	ASP	-1	-0.763	-0.855	19.617	-0.248	-0.248	0.000	0.000	0.000	0.000
60	A	1904	PRO	0	-0.008	0.009	20.248	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	1905	GLU	-1	-0.899	-0.943	19.957	-0.254	-0.254	0.000	0.000	0.000	0.000
62	A	1906	ASN	0	-0.084	-0.046	16.361	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	1907	MET	0	-0.039	-0.014	15.420	-0.039	-0.039	0.000	0.000	0.000	0.000
64	A	1908	ASN	0	-0.016	-0.008	11.786	0.011	0.011	0.000	0.000	0.000	0.000
65	A	1909	CYS	0	-0.081	-0.018	10.787	-0.116	-0.116	0.000	0.000	0.000	0.000
66	A	1910	THR	0	0.089	0.043	9.480	0.076	0.076	0.000	0.000	0.000	0.000
67	A	1911	HIS	0	0.125	0.044	12.272	0.003	0.003	0.000	0.000	0.000	0.000
68	A	1912	GLY	0	-0.017	-0.005	12.990	0.054	0.054	0.000	0.000	0.000	0.000
69	A	1913	ALA	0	0.010	0.002	10.134	0.065	0.065	0.000	0.000	0.000	0.000
70	A	1914	MET	0	0.026	-0.008	12.000	0.077	0.077	0.000	0.000	0.000	0.000
71	A	1915	ILE	0	-0.009	-0.002	15.286	0.055	0.055	0.000	0.000	0.000	0.000
72	A	1916	GLU	-1	-0.858	-0.933	11.046	-0.075	-0.075	0.000	0.000	0.000	0.000
73	A	1917	SER	0	-0.037	-0.028	14.588	0.068	0.068	0.000	0.000	0.000	0.000
74	A	1918	PHE	0	0.018	-0.004	15.958	0.034	0.034	0.000	0.000	0.000	0.000
75	A	1919	CYS	0	-0.019	-0.007	17.992	0.029	0.029	0.000	0.000	0.000	0.000
76	A	1920	ASN	0	-0.004	-0.009	14.168	0.053	0.053	0.000	0.000	0.000	0.000
77	A	1921	GLU	-1	-0.771	-0.859	18.643	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	1922	ILE	0	-0.025	-0.014	21.388	0.012	0.012	0.000	0.000	0.000	0.000
79	A	1923	ARG	1	0.822	0.911	20.738	-0.052	-0.052	0.000	0.000	0.000	0.000
80	A	1924	ARG	1	0.807	0.914	21.929	0.032	0.032	0.000	0.000	0.000	0.000
81	A	1925	ARG	1	0.796	0.891	23.739	0.036	0.036	0.000	0.000	0.000	0.000
82	A	1926	GLN	0	-0.017	-0.015	26.575	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	1927	PRO	0	0.032	0.015	25.160	0.001	0.001	0.000	0.000	0.000	0.000
84	A	1928	ARG	1	0.915	0.954	25.625	-0.065	-0.065	0.000	0.000	0.000	0.000
85	A	1929	GLY	0	0.076	0.075	28.085	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	1930	PRO	0	-0.056	-0.057	29.372	0.004	0.004	0.000	0.000	0.000	0.000
87	A	1931	TYR	0	0.003	0.017	25.334	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	1932	HIS	0	-0.003	-0.006	29.839	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	1933	LEU	0	0.026	0.023	26.033	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	1934	GLY	0	0.079	0.022	29.411	0.004	0.004	0.000	0.000	0.000	0.000
91	A	1935	GLY	0	0.005	0.011	29.207	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	1936	TRP	0	0.018	0.007	30.453	0.003	0.003	0.000	0.000	0.000	0.000
93	A	1937	SER	0	0.021	0.011	30.262	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	1938	SER	0	0.045	0.013	25.317	0.005	0.005	0.000	0.000	0.000	0.000
95	A	1939	GLY	0	0.054	0.032	25.744	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	1940	GLY	0	-0.031	-0.011	27.346	0.007	0.007	0.000	0.000	0.000	0.000
97	A	1941	ALA	0	0.023	0.004	25.490	0.006	0.006	0.000	0.000	0.000	0.000
98	A	1942	PHE	0	0.021	-0.003	20.042	0.001	0.001	0.000	0.000	0.000	0.000
99	A	1943	ALA	0	-0.034	-0.013	23.667	0.006	0.006	0.000	0.000	0.000	0.000
100	A	1944	TYR	0	0.031	-0.002	24.912	0.014	0.014	0.000	0.000	0.000	0.000
101	A	1945	VAL	0	0.033	0.026	19.558	0.008	0.008	0.000	0.000	0.000	0.000
102	A	1946	VAL	0	-0.021	-0.017	21.140	0.008	0.008	0.000	0.000	0.000	0.000
103	A	1947	ALA	0	0.020	-0.007	22.209	0.019	0.019	0.000	0.000	0.000	0.000
104	A	1948	GLU	-1	-0.827	-0.898	21.384	-0.067	-0.067	0.000	0.000	0.000	0.000
105	A	1949	ALA	0	-0.035	-0.015	18.575	0.020	0.020	0.000	0.000	0.000	0.000
106	A	1950	LEU	0	0.003	-0.015	20.084	0.028	0.028	0.000	0.000	0.000	0.000
107	A	1951	VAL	0	-0.006	0.004	22.618	0.016	0.016	0.000	0.000	0.000	0.000
108	A	1952	ASN	0	-0.020	-0.011	19.673	0.021	0.021	0.000	0.000	0.000	0.000
109	A	1953	GLN	0	-0.102	-0.047	16.960	0.009	0.009	0.000	0.000	0.000	0.000
110	A	1954	GLY	0	-0.017	0.001	21.131	0.013	0.013	0.000	0.000	0.000	0.000
111	A	1955	GLU	-1	-0.905	-0.944	23.727	0.069	0.069	0.000	0.000	0.000	0.000
112	A	1956	GLU	-1	-0.930	-0.975	26.226	0.029	0.029	0.000	0.000	0.000	0.000
113	A	1957	VAL	0	0.028	-0.002	26.942	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	1958	HIS	0	-0.048	-0.033	30.011	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	1959	SER	0	-0.012	-0.004	32.670	0.000	0.000	0.000	0.000	0.000	0.000
116	A	1960	LEU	0	0.004	0.009	29.215	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	1961	ILE	0	-0.011	-0.004	32.660	0.002	0.002	0.000	0.000	0.000	0.000
118	A	1962	ILE	0	-0.002	0.004	30.547	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	1963	ILE	0	-0.007	-0.009	33.614	0.004	0.004	0.000	0.000	0.000	0.000
120	A	1964	ASP	-1	-0.741	-0.876	34.306	-0.076	-0.076	0.000	0.000	0.000	0.000
121	A	1965	ALA	0	0.009	-0.005	30.742	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	1966	PRO	0	-0.001	0.023	30.581	0.007	0.007	0.000	0.000	0.000	0.000
123	A	1967	ILE	0	0.023	0.015	29.093	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	1968	PRO	0	-0.019	-0.008	24.175	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	1969	GLN	0	-0.060	-0.040	24.899	0.006	0.006	0.000	0.000	0.000	0.000
126	A	1970	ALA	0	0.057	0.050	22.996	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	1971	MET	0	-0.047	-0.035	24.352	0.019	0.019	0.000	0.000	0.000	0.000
128	A	1972	GLU	-1	-0.789	-0.879	26.334	-0.134	-0.134	0.000	0.000	0.000	0.000
129	A	1973	GLN	0	-0.024	-0.031	24.279	0.018	0.018	0.000	0.000	0.000	0.000
130	A	1974	LEU	0	0.027	0.031	28.873	0.009	0.009	0.000	0.000	0.000	0.000
131	A	1975	PRO	0	-0.029	-0.015	31.219	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	1976	ARG	1	0.995	0.982	32.223	0.129	0.129	0.000	0.000	0.000	0.000
133	A	1977	ALA	0	0.049	0.021	33.471	0.003	0.003	0.000	0.000	0.000	0.000
134	A	1978	PHE	0	0.036	0.021	35.257	0.005	0.005	0.000	0.000	0.000	0.000
135	A	1979	TYR	0	0.040	0.004	30.426	0.003	0.003	0.000	0.000	0.000	0.000
136	A	1980	GLU	-1	-0.900	-0.966	35.478	-0.102	-0.102	0.000	0.000	0.000	0.000
137	A	1981	HIS	0	0.030	0.030	37.763	0.004	0.004	0.000	0.000	0.000	0.000
138	A	1982	CYS	0	-0.035	-0.011	37.384	0.005	0.005	0.000	0.000	0.000	0.000
139	A	1983	ASN	0	-0.034	-0.031	37.542	0.004	0.004	0.000	0.000	0.000	0.000
140	A	1984	SER	0	-0.035	-0.004	39.496	0.004	0.004	0.000	0.000	0.000	0.000
141	A	1985	ILE	0	-0.014	-0.007	42.476	0.004	0.004	0.000	0.000	0.000	0.000
142	A	1986	GLY	0	0.039	0.022	42.029	0.003	0.003	0.000	0.000	0.000	0.000
143	A	1987	LEU	0	-0.047	-0.029	39.261	0.001	0.001	0.000	0.000	0.000	0.000
144	A	1988	PHE	0	-0.046	-0.032	34.099	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	1989	ALA	0	0.040	0.025	36.966	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	1990	THR	0	-0.027	-0.006	34.591	0.000	0.000	0.000	0.000	0.000	0.000
147	A	1991	GLN	0	-0.042	-0.021	31.484	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	1992	PRO	0	-0.030	-0.026	31.854	0.001	0.001	0.000	0.000	0.000	0.000
149	A	1993	GLY	0	-0.026	-0.020	33.023	0.003	0.003	0.000	0.000	0.000	0.000
150	A	1994	ALA	0	-0.001	0.003	34.436	0.000	0.000	0.000	0.000	0.000	0.000
151	A	1995	SER	0	0.025	0.038	36.501	0.004	0.004	0.000	0.000	0.000	0.000
152	A	1996	PRO	0	-0.031	-0.039	40.288	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	1997	ASP	-1	-0.856	-0.938	42.180	-0.055	-0.055	0.000	0.000	0.000	0.000
154	A	1998	GLY	0	0.024	0.013	41.996	0.001	0.001	0.000	0.000	0.000	0.000
155	A	1999	SER	0	-0.110	-0.039	43.069	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	2000	THR	0	-0.017	-0.012	40.018	0.001	0.001	0.000	0.000	0.000	0.000
157	A	2001	GLU	-1	-0.947	-0.969	37.717	-0.092	-0.092	0.000	0.000	0.000	0.000
158	A	2002	PRO	0	-0.032	-0.012	34.269	0.001	0.001	0.000	0.000	0.000	0.000
159	A	2003	PRO	0	0.013	0.005	31.667	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	2004	SER	0	0.024	0.003	29.989	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	2005	TYR	0	0.056	0.023	26.263	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	2006	LEU	0	-0.011	0.000	27.117	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	2007	ILE	0	0.047	0.021	28.519	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	2008	PRO	0	0.014	-0.003	25.891	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	2009	HIS	1	0.848	0.879	21.994	0.179	0.179	0.000	0.000	0.000	0.000
166	A	2010	PHE	0	-0.027	-0.008	24.338	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	2011	THR	0	-0.035	-0.013	24.427	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	2012	ALA	0	0.049	0.022	20.543	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	2013	VAL	0	-0.022	-0.013	20.626	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	2014	VAL	0	-0.051	-0.029	21.848	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	2015	ASP	-1	-0.940	-0.983	18.951	-0.345	-0.345	0.000	0.000	0.000	0.000
172	A	2016	VAL	0	0.012	0.027	15.865	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	2017	MET	0	-0.053	-0.036	17.581	-0.023	-0.023	0.000	0.000	0.000	0.000
174	A	2018	LEU	0	-0.026	0.000	19.146	0.030	0.030	0.000	0.000	0.000	0.000
175	A	2019	ASP	-1	-0.905	-0.947	15.184	-0.428	-0.428	0.000	0.000	0.000	0.000
176	A	2020	TYR	0	-0.141	-0.091	17.329	0.006	0.006	0.000	0.000	0.000	0.000
177	A	2021	LYS	1	0.891	0.934	17.125	0.160	0.160	0.000	0.000	0.000	0.000
178	A	2022	LEU	0	0.019	0.013	20.516	0.009	0.009	0.000	0.000	0.000	0.000
179	A	2023	ALA	0	-0.005	0.001	22.249	0.008	0.008	0.000	0.000	0.000	0.000
180	A	2024	PRO	0	-0.006	0.008	24.197	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	2025	LEU	0	0.025	0.012	25.775	0.006	0.006	0.000	0.000	0.000	0.000
182	A	2026	HIS	0	-0.010	0.001	22.846	0.009	0.009	0.000	0.000	0.000	0.000
183	A	2027	ALA	0	0.028	0.013	26.857	0.011	0.011	0.000	0.000	0.000	0.000
184	A	2028	ARG	1	0.929	0.952	29.455	-0.051	-0.051	0.000	0.000	0.000	0.000
185	A	2029	ARG	1	0.932	0.977	32.784	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	2030	MET	0	0.013	0.031	30.459	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	2031	PRO	0	-0.042	-0.020	31.389	0.002	0.002	0.000	0.000	0.000	0.000
188	A	2032	LYS	1	0.928	0.946	34.241	0.003	0.003	0.000	0.000	0.000	0.000
189	A	2033	VAL	0	0.014	0.003	34.111	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	2034	GLY	0	0.036	0.036	36.268	0.003	0.003	0.000	0.000	0.000	0.000
191	A	2035	ILE	0	-0.028	-0.005	35.797	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	2036	VAL	0	-0.049	-0.019	37.843	0.003	0.003	0.000	0.000	0.000	0.000
193	A	2037	TRP	0	-0.018	-0.006	35.489	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	2038	ALA	0	-0.011	-0.023	39.910	0.003	0.003	0.000	0.000	0.000	0.000
195	A	2039	ALA	0	-0.001	0.031	41.723	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	2040	ASP	-1	-0.918	-0.959	44.363	-0.046	-0.046	0.000	0.000	0.000	0.000
197	A	2041	THR	0	0.002	-0.012	41.471	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	2042	VAL	0	-0.067	-0.040	39.393	0.002	0.002	0.000	0.000	0.000	0.000
199	A	2043	MET	0	-0.001	0.003	41.589	0.000	0.000	0.000	0.000	0.000	0.000
200	A	2044	ASP	-1	-0.857	-0.920	44.099	-0.052	-0.052	0.000	0.000	0.000	0.000
201	A	2045	GLU	-1	-0.822	-0.922	43.381	-0.061	-0.061	0.000	0.000	0.000	0.000
202	A	2046	ARG	1	0.849	0.929	44.700	0.048	0.048	0.000	0.000	0.000	0.000
203	A	2047	ASP	-1	-0.936	-0.970	45.841	-0.058	-0.058	0.000	0.000	0.000	0.000
204	A	2048	ALA	0	-0.044	-0.007	40.648	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	2049	PRO	0	-0.035	-0.013	37.434	0.000	0.000	0.000	0.000	0.000	0.000
206	A	2050	LYS	1	0.941	0.952	39.077	0.073	0.073	0.000	0.000	0.000	0.000
207	A	2051	MET	0	-0.018	0.007	32.692	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	2052	LYS	1	0.890	0.930	30.607	0.141	0.141	0.000	0.000	0.000	0.000
209	A	2053	GLY	0	0.002	0.008	34.347	0.005	0.005	0.000	0.000	0.000	0.000
210	A	2054	MET	0	-0.065	-0.022	35.305	0.003	0.003	0.000	0.000	0.000	0.000
211	A	2055	HIS	0	0.063	0.007	31.147	0.000	0.000	0.000	0.000	0.000	0.000
212	A	2056	PHE	0	0.024	0.005	31.609	0.004	0.004	0.000	0.000	0.000	0.000
213	A	2057	MET	0	-0.059	-0.016	34.163	0.002	0.002	0.000	0.000	0.000	0.000
214	A	2058	ILE	0	-0.070	-0.032	36.833	0.001	0.001	0.000	0.000	0.000	0.000
215	A	2059	GLN	0	0.079	0.042	38.760	0.001	0.001	0.000	0.000	0.000	0.000
216	A	2060	LYS	1	0.881	0.937	41.081	0.046	0.046	0.000	0.000	0.000	0.000
217	A	2061	ARG	1	0.845	0.909	36.949	0.059	0.059	0.000	0.000	0.000	0.000
218	A	2062	THR	0	-0.043	-0.031	42.883	0.002	0.002	0.000	0.000	0.000	0.000
219	A	2063	GLU	-1	-0.875	-0.922	40.960	-0.034	-0.034	0.000	0.000	0.000	0.000
220	A	2064	PHE	0	-0.018	-0.036	41.770	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	2065	GLY	0	0.050	0.046	42.137	0.002	0.002	0.000	0.000	0.000	0.000
222	A	2066	PRO	0	-0.013	-0.030	37.479	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	2067	ASP	-1	-0.844	-0.901	36.601	-0.059	-0.059	0.000	0.000	0.000	0.000
224	A	2068	GLY	0	0.078	0.050	34.045	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	2069	TRP	0	-0.015	-0.043	29.166	0.001	0.001	0.000	0.000	0.000	0.000
226	A	2070	ASP	-1	-0.886	-0.960	33.329	-0.030	-0.030	0.000	0.000	0.000	0.000
227	A	2071	THR	0	-0.048	-0.019	31.419	0.005	0.005	0.000	0.000	0.000	0.000
228	A	2072	ILE	0	-0.050	-0.019	27.743	0.003	0.003	0.000	0.000	0.000	0.000
229	A	2073	MET	0	-0.049	-0.019	29.859	0.005	0.005	0.000	0.000	0.000	0.000
230	A	2074	PRO	0	0.032	0.037	32.164	0.001	0.001	0.000	0.000	0.000	0.000
231	A	2075	GLY	0	0.010	-0.012	35.277	0.004	0.004	0.000	0.000	0.000	0.000
232	A	2076	ALA	0	-0.022	-0.002	35.293	0.003	0.003	0.000	0.000	0.000	0.000
233	A	2077	SER	0	-0.074	-0.027	37.444	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	2078	PHE	0	0.047	0.002	35.380	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	2079	ASP	-1	-0.848	-0.913	40.121	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	2080	ILE	0	-0.002	-0.005	40.160	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	2081	VAL	0	0.012	0.002	42.139	0.002	0.002	0.000	0.000	0.000	0.000
238	A	2082	ARG	1	0.885	0.932	43.008	0.033	0.033	0.000	0.000	0.000	0.000
239	A	2083	ALA	0	-0.013	-0.007	43.657	0.002	0.002	0.000	0.000	0.000	0.000
240	A	2084	ASP	-1	-0.825	-0.922	45.498	-0.038	-0.038	0.000	0.000	0.000	0.000
241	A	2085	GLY	0	-0.009	0.005	48.450	0.001	0.001	0.000	0.000	0.000	0.000
242	A	2086	ALA	0	-0.046	-0.015	44.137	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	2087	ASN	0	0.070	0.044	41.538	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	2088	HIS	1	0.876	0.892	33.195	0.088	0.088	0.000	0.000	0.000	0.000
245	A	2089	PHE	0	0.046	0.011	34.465	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	2090	THR	0	0.037	0.020	38.966	0.002	0.002	0.000	0.000	0.000	0.000
247	A	2091	LEU	0	-0.012	0.009	38.556	0.004	0.004	0.000	0.000	0.000	0.000
248	A	2092	MET	0	-0.001	-0.002	34.923	0.005	0.005	0.000	0.000	0.000	0.000
249	A	2093	GLN	0	-0.034	0.000	39.885	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	2094	LYS	1	0.967	0.980	42.927	0.043	0.043	0.000	0.000	0.000	0.000
251	A	2095	GLU	-1	-0.889	-0.958	45.627	-0.042	-0.042	0.000	0.000	0.000	0.000
252	A	2096	HIS	1	0.881	0.933	44.348	0.046	0.046	0.000	0.000	0.000	0.000
253	A	2097	VAL	0	0.023	0.035	40.521	0.002	0.002	0.000	0.000	0.000	0.000
254	A	2098	SER	0	0.031	0.004	42.657	0.000	0.000	0.000	0.000	0.000	0.000
255	A	2099	ILE	0	0.021	0.016	43.196	0.002	0.002	0.000	0.000	0.000	0.000
256	A	2100	ILE	0	-0.002	0.002	38.192	0.001	0.001	0.000	0.000	0.000	0.000
257	A	2101	SER	0	0.023	0.003	40.915	0.001	0.001	0.000	0.000	0.000	0.000
258	A	2102	ASP	-1	-0.926	-0.956	42.085	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	2103	LEU	0	-0.056	-0.019	39.388	0.003	0.003	0.000	0.000	0.000	0.000
260	A	2104	ILE	0	0.001	-0.004	37.323	0.002	0.002	0.000	0.000	0.000	0.000
261	A	2105	ASP	-1	-0.785	-0.888	40.170	-0.017	-0.017	0.000	0.000	0.000	0.000
262	A	2106	ARG	1	0.788	0.891	43.110	0.026	0.026	0.000	0.000	0.000	0.000
263	A	2107	VAL	0	-0.016	-0.006	37.626	0.003	0.003	0.000	0.000	0.000	0.000
264	A	2108	MET	0	-0.089	-0.036	35.445	0.002	0.002	0.000	0.000	0.000	0.000
265	A	2109	ALA	0	-0.029	0.004	40.044	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1845:LEU)