FMO DATABASE

FMODB ID: ZV7GN

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	OptHSide
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	-3581937.108316
FMO2-HF: Nuclear repulsion	3476914.640757
FMO2-HF: Total energy	-105022.467559
FMO2-MP2: Total energy	-105318.602165

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.
-1.914	-0.038	-0.019	-0.854	-1.002	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 : -0.014 / q_NPA : -0.020

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	0.015	0.013	3.793	-1.913	-0.037	-0.019	-0.854	-1.002	0.003
4	A	1848	TYR	0	0.023	0.008	6.301	0.440	0.440	0.000	0.000	0.000	0.000
5	A	1849	CYS	0	-0.014	-0.003	7.796	0.014	0.014	0.000	0.000	0.000	0.000
6	A	1850	ARG	1	0.757	0.871	11.568	0.321	0.321	0.000	0.000	0.000	0.000
7	A	1851	PRO	0	0.028	0.024	14.004	0.011	0.011	0.000	0.000	0.000	0.000
8	A	1852	SER	0	0.036	0.003	16.201	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	1853	THR	0	-0.016	0.001	19.555	0.020	0.020	0.000	0.000	0.000	0.000
10	A	1854	SER	0	0.014	-0.033	23.093	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	1855	VAL	0	-0.031	-0.006	26.294	0.005	0.005	0.000	0.000	0.000	0.000
12	A	1856	VAL	0	0.006	-0.001	30.040	0.000	0.000	0.000	0.000	0.000	0.000
13	A	1857	LEU	0	-0.034	-0.006	32.250	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	1858	GLN	0	0.005	-0.005	35.278	0.003	0.003	0.000	0.000	0.000	0.000
15	A	1859	GLY	0	0.036	0.028	37.223	0.001	0.001	0.000	0.000	0.000	0.000
16	A	1860	LEU	0	0.007	-0.008	37.179	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	1861	PRO	0	0.065	0.017	32.986	0.002	0.002	0.000	0.000	0.000	0.000
18	A	1862	MET	0	-0.051	-0.003	31.642	0.001	0.001	0.000	0.000	0.000	0.000
19	A	1863	VAL	0	-0.036	-0.015	35.502	0.002	0.002	0.000	0.000	0.000	0.000
20	A	1864	ALA	0	-0.018	0.008	37.976	0.000	0.000	0.000	0.000	0.000	0.000
21	A	1865	ARG	1	0.939	0.969	38.089	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	1866	LYS	1	0.808	0.892	35.924	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	1867	THR	0	0.031	0.013	31.860	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	1868	LEU	0	-0.021	-0.006	32.255	0.002	0.002	0.000	0.000	0.000	0.000
25	A	1869	PHE	0	-0.020	-0.019	27.390	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	1870	MET	0	-0.023	0.003	29.071	0.000	0.000	0.000	0.000	0.000	0.000
27	A	1871	LEU	0	0.006	0.005	23.197	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	1872	PRO	0	0.000	0.010	23.780	0.004	0.004	0.000	0.000	0.000	0.000
29	A	1873	ASP	-1	-0.754	-0.849	26.059	-0.094	-0.094	0.000	0.000	0.000	0.000
30	A	1874	GLY	0	0.026	-0.004	26.745	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	1875	GLY	0	0.036	0.039	26.760	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	1876	GLY	0	-0.052	-0.034	25.072	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	1877	SER	0	0.013	0.010	25.554	0.001	0.001	0.000	0.000	0.000	0.000
34	A	1878	ALA	0	0.046	0.021	28.182	0.004	0.004	0.000	0.000	0.000	0.000
35	A	1879	PHE	0	-0.046	-0.046	29.527	0.007	0.007	0.000	0.000	0.000	0.000
36	A	1880	SER	0	-0.004	-0.003	31.310	0.003	0.003	0.000	0.000	0.000	0.000
37	A	1881	TYR	0	-0.015	-0.040	29.376	0.005	0.005	0.000	0.000	0.000	0.000
38	A	1882	ALA	0	-0.035	-0.012	34.870	0.005	0.005	0.000	0.000	0.000	0.000
39	A	1883	SER	0	-0.032	-0.010	37.002	0.003	0.003	0.000	0.000	0.000	0.000
40	A	1884	LEU	0	-0.011	-0.006	36.056	0.002	0.002	0.000	0.000	0.000	0.000
41	A	1885	PRO	0	0.012	0.003	40.009	0.001	0.001	0.000	0.000	0.000	0.000
42	A	1886	ARG	1	0.921	0.967	41.983	0.015	0.015	0.000	0.000	0.000	0.000
43	A	1887	LEU	0	-0.009	0.000	38.366	0.000	0.000	0.000	0.000	0.000	0.000
44	A	1888	LYS	1	0.819	0.889	42.918	0.013	0.013	0.000	0.000	0.000	0.000
45	A	1889	SER	0	-0.062	-0.029	42.220	0.002	0.002	0.000	0.000	0.000	0.000
46	A	1890	ASP	-1	-0.862	-0.936	42.591	0.005	0.005	0.000	0.000	0.000	0.000
47	A	1891	THR	0	-0.037	-0.034	37.087	0.003	0.003	0.000	0.000	0.000	0.000
48	A	1892	ALA	0	-0.017	0.003	35.756	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	1893	VAL	0	0.019	0.001	33.641	0.000	0.000	0.000	0.000	0.000	0.000
50	A	1894	VAL	0	-0.018	-0.012	28.481	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	1895	GLY	0	0.021	0.026	29.082	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	1896	LEU	0	-0.023	-0.021	22.068	0.001	0.001	0.000	0.000	0.000	0.000
53	A	1897	ASN	0	-0.025	-0.014	24.230	0.000	0.000	0.000	0.000	0.000	0.000
54	A	1898	CYM	-1	-0.753	-0.778	20.831	-0.200	-0.200	0.000	0.000	0.000	0.000
55	A	1899	PRO	0	-0.031	-0.022	17.252	0.004	0.004	0.000	0.000	0.000	0.000
56	A	1900	TYR	0	0.044	-0.022	13.385	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	1901	ALA	0	-0.017	-0.015	20.006	0.001	0.001	0.000	0.000	0.000	0.000
58	A	1902	ARG	1	0.912	0.938	23.574	0.110	0.110	0.000	0.000	0.000	0.000
59	A	1903	ASP	-1	-0.744	-0.813	19.584	-0.230	-0.230	0.000	0.000	0.000	0.000
60	A	1904	PRO	0	-0.006	0.015	20.222	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	1905	GLU	-1	-0.896	-0.943	20.011	-0.231	-0.231	0.000	0.000	0.000	0.000
62	A	1906	ASN	0	-0.074	-0.050	16.480	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	1907	MET	0	-0.034	-0.011	15.392	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	1908	ASN	0	-0.034	-0.020	11.730	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	1909	CYS	0	-0.088	-0.014	10.852	-0.101	-0.101	0.000	0.000	0.000	0.000
66	A	1910	THR	0	0.100	0.045	9.652	0.060	0.060	0.000	0.000	0.000	0.000
67	A	1911	HIS	0	0.127	0.050	12.335	0.000	0.000	0.000	0.000	0.000	0.000
68	A	1912	GLY	0	-0.015	-0.006	13.096	0.047	0.047	0.000	0.000	0.000	0.000
69	A	1913	ALA	0	-0.003	-0.004	10.123	0.063	0.063	0.000	0.000	0.000	0.000
70	A	1914	MET	0	0.032	-0.001	11.986	0.061	0.061	0.000	0.000	0.000	0.000
71	A	1915	ILE	0	0.006	0.005	15.271	0.045	0.045	0.000	0.000	0.000	0.000
72	A	1916	GLU	-1	-0.805	-0.876	11.574	0.072	0.072	0.000	0.000	0.000	0.000
73	A	1917	SER	0	-0.020	-0.013	14.524	0.057	0.057	0.000	0.000	0.000	0.000
74	A	1918	PHE	0	0.015	-0.007	15.954	0.026	0.026	0.000	0.000	0.000	0.000
75	A	1919	CYS	0	-0.033	-0.019	17.998	0.022	0.022	0.000	0.000	0.000	0.000
76	A	1920	ASN	0	-0.009	-0.011	14.214	0.048	0.048	0.000	0.000	0.000	0.000
77	A	1921	GLU	-1	-0.766	-0.813	18.658	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	1922	ILE	0	-0.022	-0.013	21.391	0.009	0.009	0.000	0.000	0.000	0.000
79	A	1923	ARG	1	0.824	0.896	20.836	-0.078	-0.078	0.000	0.000	0.000	0.000
80	A	1924	ARG	1	0.815	0.897	21.803	0.018	0.018	0.000	0.000	0.000	0.000
81	A	1925	ARG	1	0.796	0.893	23.754	0.022	0.022	0.000	0.000	0.000	0.000
82	A	1926	GLN	0	-0.018	-0.027	26.586	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	1927	PRO	0	0.041	0.037	25.170	0.003	0.003	0.000	0.000	0.000	0.000
84	A	1928	ARG	1	0.863	0.930	25.634	-0.075	-0.075	0.000	0.000	0.000	0.000
85	A	1929	GLY	0	0.073	0.077	28.093	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	1930	PRO	0	-0.076	-0.067	29.379	0.002	0.002	0.000	0.000	0.000	0.000
87	A	1931	TYR	0	-0.010	0.001	25.682	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	1932	HIS	0	0.011	-0.001	29.848	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	1933	LEU	0	0.026	0.024	26.055	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	1934	GLY	0	0.082	0.023	29.389	0.003	0.003	0.000	0.000	0.000	0.000
91	A	1935	GLY	0	-0.006	0.004	29.195	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	1936	TRP	0	0.016	0.009	30.438	0.002	0.002	0.000	0.000	0.000	0.000
93	A	1937	SER	0	0.029	0.013	30.241	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	1938	SER	0	0.040	0.011	25.367	0.005	0.005	0.000	0.000	0.000	0.000
95	A	1939	GLY	0	0.054	0.033	25.814	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	1940	GLY	0	-0.030	-0.010	27.331	0.007	0.007	0.000	0.000	0.000	0.000
97	A	1941	ALA	0	0.022	0.003	25.643	0.006	0.006	0.000	0.000	0.000	0.000
98	A	1942	PHE	0	0.021	-0.006	20.363	0.003	0.003	0.000	0.000	0.000	0.000
99	A	1943	ALA	0	-0.027	-0.013	23.667	0.007	0.007	0.000	0.000	0.000	0.000
100	A	1944	TYR	0	0.026	-0.007	24.827	0.012	0.012	0.000	0.000	0.000	0.000
101	A	1945	VAL	0	0.023	0.022	19.719	0.009	0.009	0.000	0.000	0.000	0.000
102	A	1946	VAL	0	-0.015	-0.014	20.959	0.011	0.011	0.000	0.000	0.000	0.000
103	A	1947	ALA	0	0.011	-0.005	22.209	0.018	0.018	0.000	0.000	0.000	0.000
104	A	1948	GLU	-1	-0.822	-0.891	21.475	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	1949	ALA	0	-0.034	-0.015	18.487	0.021	0.021	0.000	0.000	0.000	0.000
106	A	1950	LEU	0	-0.005	-0.017	20.084	0.026	0.026	0.000	0.000	0.000	0.000
107	A	1951	VAL	0	-0.009	0.001	22.622	0.014	0.014	0.000	0.000	0.000	0.000
108	A	1952	ASN	0	-0.015	-0.010	19.543	0.014	0.014	0.000	0.000	0.000	0.000
109	A	1953	GLN	0	-0.077	-0.030	16.989	0.015	0.015	0.000	0.000	0.000	0.000
110	A	1954	GLY	0	-0.017	0.000	21.131	0.010	0.010	0.000	0.000	0.000	0.000
111	A	1955	GLU	-1	-0.849	-0.906	24.175	0.079	0.079	0.000	0.000	0.000	0.000
112	A	1956	GLU	-1	-0.787	-0.876	26.229	0.040	0.040	0.000	0.000	0.000	0.000
113	A	1957	VAL	0	0.020	-0.008	26.884	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	1958	HIS	0	-0.077	-0.056	30.011	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	1959	SER	0	-0.025	-0.012	32.668	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	1960	LEU	0	-0.002	0.007	29.341	0.000	0.000	0.000	0.000	0.000	0.000
117	A	1961	ILE	0	-0.007	-0.003	32.655	0.001	0.001	0.000	0.000	0.000	0.000
118	A	1962	ILE	0	-0.005	0.002	30.637	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	1963	ILE	0	-0.011	-0.012	33.597	0.003	0.003	0.000	0.000	0.000	0.000
120	A	1964	ASP	-1	-0.741	-0.873	34.372	-0.059	-0.059	0.000	0.000	0.000	0.000
121	A	1965	ALA	0	0.019	-0.001	30.813	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	1966	PRO	0	0.006	0.024	30.767	0.006	0.006	0.000	0.000	0.000	0.000
123	A	1967	ILE	0	0.016	0.015	29.170	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	1968	PRO	0	-0.005	-0.003	24.242	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	1969	GLN	0	-0.064	-0.039	24.967	0.005	0.005	0.000	0.000	0.000	0.000
126	A	1970	ALA	0	0.049	0.043	22.969	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	1971	MET	0	-0.058	-0.035	24.407	0.015	0.015	0.000	0.000	0.000	0.000
128	A	1972	GLU	-1	-0.786	-0.885	26.383	-0.114	-0.114	0.000	0.000	0.000	0.000
129	A	1973	GLN	0	-0.028	-0.031	24.112	0.017	0.017	0.000	0.000	0.000	0.000
130	A	1974	LEU	0	0.029	0.026	28.922	0.007	0.007	0.000	0.000	0.000	0.000
131	A	1975	PRO	0	-0.016	-0.015	31.269	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	1976	ARG	1	0.885	0.903	32.045	0.110	0.110	0.000	0.000	0.000	0.000
133	A	1977	ALA	0	0.063	0.029	33.521	0.003	0.003	0.000	0.000	0.000	0.000
134	A	1978	PHE	0	0.030	0.016	35.377	0.005	0.005	0.000	0.000	0.000	0.000
135	A	1979	TYR	0	0.037	0.009	29.590	0.007	0.007	0.000	0.000	0.000	0.000
136	A	1980	GLU	-1	-0.806	-0.894	35.535	-0.092	-0.092	0.000	0.000	0.000	0.000
137	A	1981	HIS	0	0.036	0.029	37.819	0.003	0.003	0.000	0.000	0.000	0.000
138	A	1982	CYS	0	-0.039	-0.016	37.434	0.004	0.004	0.000	0.000	0.000	0.000
139	A	1983	ASN	0	-0.029	-0.025	37.589	0.002	0.002	0.000	0.000	0.000	0.000
140	A	1984	SER	0	-0.035	-0.008	39.546	0.004	0.004	0.000	0.000	0.000	0.000
141	A	1985	ILE	0	-0.010	-0.007	42.533	0.003	0.003	0.000	0.000	0.000	0.000
142	A	1986	GLY	0	0.034	0.025	42.004	0.003	0.003	0.000	0.000	0.000	0.000
143	A	1987	LEU	0	-0.052	-0.032	39.411	0.001	0.001	0.000	0.000	0.000	0.000
144	A	1988	PHE	0	-0.061	-0.037	34.571	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	1989	ALA	0	0.046	0.028	36.943	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	1990	THR	0	-0.023	-0.005	34.653	0.001	0.001	0.000	0.000	0.000	0.000
147	A	1991	GLN	0	-0.065	-0.031	31.368	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	1992	PRO	0	0.001	-0.013	31.445	0.002	0.002	0.000	0.000	0.000	0.000
149	A	1993	GLY	0	-0.046	-0.030	32.999	0.002	0.002	0.000	0.000	0.000	0.000
150	A	1994	ALA	0	0.000	0.005	34.415	0.000	0.000	0.000	0.000	0.000	0.000
151	A	1995	SER	0	0.028	0.037	36.478	0.003	0.003	0.000	0.000	0.000	0.000
152	A	1996	PRO	0	-0.022	-0.033	40.265	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	1997	ASP	-1	-0.860	-0.926	42.158	-0.048	-0.048	0.000	0.000	0.000	0.000
154	A	1998	GLY	0	0.026	0.011	41.970	0.001	0.001	0.000	0.000	0.000	0.000
155	A	1999	SER	0	-0.107	-0.047	43.043	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	2000	THR	0	-0.034	-0.025	41.120	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	2001	GLU	-1	-0.940	-0.965	37.710	-0.081	-0.081	0.000	0.000	0.000	0.000
158	A	2002	PRO	0	-0.019	-0.003	34.185	0.001	0.001	0.000	0.000	0.000	0.000
159	A	2003	PRO	0	0.008	-0.001	31.451	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	2004	SER	0	0.021	0.000	30.037	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	2005	TYR	0	0.031	0.014	26.243	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	2006	LEU	0	-0.007	0.000	27.089	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	2007	ILE	0	0.042	0.014	28.519	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	2008	PRO	0	0.026	0.009	25.938	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	2009	HIS	1	0.812	0.839	21.964	0.153	0.153	0.000	0.000	0.000	0.000
166	A	2010	PHE	0	-0.021	0.000	24.400	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	2011	THR	0	-0.024	-0.007	24.475	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	2012	ALA	0	0.038	0.020	20.574	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	2013	VAL	0	-0.019	-0.015	20.685	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	2014	VAL	0	-0.055	-0.030	21.910	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	2015	ASP	-1	-0.910	-0.964	19.694	-0.271	-0.271	0.000	0.000	0.000	0.000
172	A	2016	VAL	0	-0.018	0.008	15.817	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	2017	MET	0	-0.045	-0.030	17.640	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	2018	LEU	0	-0.016	0.004	19.212	0.028	0.028	0.000	0.000	0.000	0.000
175	A	2019	ASP	-1	-0.915	-0.953	15.381	-0.354	-0.354	0.000	0.000	0.000	0.000
176	A	2020	TYR	0	-0.141	-0.096	17.399	0.011	0.011	0.000	0.000	0.000	0.000
177	A	2021	LYS	1	0.898	0.939	17.332	0.103	0.103	0.000	0.000	0.000	0.000
178	A	2022	LEU	0	0.005	0.005	20.607	0.011	0.011	0.000	0.000	0.000	0.000
179	A	2023	ALA	0	0.001	0.005	22.363	0.008	0.008	0.000	0.000	0.000	0.000
180	A	2024	PRO	0	-0.003	0.014	24.317	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	2025	LEU	0	0.014	0.005	25.896	0.007	0.007	0.000	0.000	0.000	0.000
182	A	2026	HIS	0	0.012	0.010	23.121	0.007	0.007	0.000	0.000	0.000	0.000
183	A	2027	ALA	0	0.016	0.008	27.003	0.011	0.011	0.000	0.000	0.000	0.000
184	A	2028	ARG	1	0.927	0.950	29.604	-0.067	-0.067	0.000	0.000	0.000	0.000
185	A	2029	ARG	1	0.854	0.926	32.943	-0.038	-0.038	0.000	0.000	0.000	0.000
186	A	2030	MET	0	0.013	0.034	30.710	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	2031	PRO	0	-0.022	-0.004	31.427	0.001	0.001	0.000	0.000	0.000	0.000
188	A	2032	LYS	1	0.877	0.917	34.275	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	2033	VAL	0	0.003	0.000	34.059	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	2034	GLY	0	0.036	0.033	36.278	0.002	0.002	0.000	0.000	0.000	0.000
191	A	2035	ILE	0	-0.037	-0.010	35.960	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	2036	VAL	0	-0.038	-0.015	37.918	0.002	0.002	0.000	0.000	0.000	0.000
193	A	2037	TRP	0	-0.001	0.003	35.281	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	2038	ALA	0	-0.030	-0.026	39.976	0.003	0.003	0.000	0.000	0.000	0.000
195	A	2039	ALA	0	0.026	0.036	41.790	0.000	0.000	0.000	0.000	0.000	0.000
196	A	2040	ASP	-1	-0.896	-0.941	44.424	-0.035	-0.035	0.000	0.000	0.000	0.000
197	A	2041	THR	0	0.017	0.003	41.539	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	2042	VAL	0	-0.070	-0.043	39.414	0.002	0.002	0.000	0.000	0.000	0.000
199	A	2043	MET	0	-0.006	0.003	41.692	0.000	0.000	0.000	0.000	0.000	0.000
200	A	2044	ASP	-1	-0.775	-0.864	44.157	-0.042	-0.042	0.000	0.000	0.000	0.000
201	A	2045	GLU	-1	-0.779	-0.903	43.302	-0.050	-0.050	0.000	0.000	0.000	0.000
202	A	2046	ARG	1	0.742	0.858	44.750	0.040	0.040	0.000	0.000	0.000	0.000
203	A	2047	ASP	-1	-0.937	-0.978	45.891	-0.048	-0.048	0.000	0.000	0.000	0.000
204	A	2048	ALA	0	-0.041	-0.001	40.769	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	2049	PRO	0	-0.028	-0.012	37.587	0.000	0.000	0.000	0.000	0.000	0.000
206	A	2050	LYS	1	0.933	0.952	39.124	0.061	0.061	0.000	0.000	0.000	0.000
207	A	2051	MET	0	-0.031	0.006	32.577	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	2052	LYS	1	0.904	0.942	30.470	0.122	0.122	0.000	0.000	0.000	0.000
209	A	2053	GLY	0	-0.002	0.004	34.382	0.004	0.004	0.000	0.000	0.000	0.000
210	A	2054	MET	0	-0.051	-0.015	35.337	0.002	0.002	0.000	0.000	0.000	0.000
211	A	2055	HIS	0	0.071	0.014	31.074	0.000	0.000	0.000	0.000	0.000	0.000
212	A	2056	PHE	0	0.018	0.003	31.474	0.003	0.003	0.000	0.000	0.000	0.000
213	A	2057	MET	0	-0.055	-0.011	33.938	0.001	0.001	0.000	0.000	0.000	0.000
214	A	2058	ILE	0	-0.078	-0.042	36.865	0.000	0.000	0.000	0.000	0.000	0.000
215	A	2059	GLN	0	0.048	0.027	38.976	0.000	0.000	0.000	0.000	0.000	0.000
216	A	2060	LYS	1	0.832	0.904	41.138	0.036	0.036	0.000	0.000	0.000	0.000
217	A	2061	ARG	1	0.808	0.887	37.125	0.042	0.042	0.000	0.000	0.000	0.000
218	A	2062	THR	0	-0.004	-0.019	42.956	0.001	0.001	0.000	0.000	0.000	0.000
219	A	2063	GLU	-1	-0.890	-0.928	41.295	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	2064	PHE	0	-0.004	-0.017	41.859	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	2065	GLY	0	0.043	0.041	42.242	0.002	0.002	0.000	0.000	0.000	0.000
222	A	2066	PRO	0	-0.007	-0.030	37.609	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	2067	ASP	-1	-0.846	-0.906	36.705	-0.043	-0.043	0.000	0.000	0.000	0.000
224	A	2068	GLY	0	0.081	0.052	34.145	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	2069	TRP	0	-0.011	-0.039	29.103	0.003	0.003	0.000	0.000	0.000	0.000
226	A	2070	ASP	-1	-0.877	-0.956	33.448	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	2071	THR	0	-0.064	-0.030	32.011	0.004	0.004	0.000	0.000	0.000	0.000
228	A	2072	ILE	0	-0.045	-0.016	27.973	0.004	0.004	0.000	0.000	0.000	0.000
229	A	2073	MET	0	-0.037	-0.015	29.988	0.006	0.006	0.000	0.000	0.000	0.000
230	A	2074	PRO	0	0.037	0.034	32.328	0.000	0.000	0.000	0.000	0.000	0.000
231	A	2075	GLY	0	0.003	-0.012	35.415	0.004	0.004	0.000	0.000	0.000	0.000
232	A	2076	ALA	0	-0.025	0.000	35.423	0.002	0.002	0.000	0.000	0.000	0.000
233	A	2077	SER	0	-0.027	-0.012	37.579	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	2078	PHE	0	0.006	-0.014	35.307	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	2079	ASP	-1	-0.844	-0.889	40.244	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	2080	ILE	0	0.005	0.000	40.196	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	2081	VAL	0	0.002	0.000	42.241	0.001	0.001	0.000	0.000	0.000	0.000
238	A	2082	ARG	1	0.840	0.894	43.105	0.024	0.024	0.000	0.000	0.000	0.000
239	A	2083	ALA	0	-0.014	-0.007	43.694	0.002	0.002	0.000	0.000	0.000	0.000
240	A	2084	ASP	-1	-0.785	-0.885	45.568	-0.029	-0.029	0.000	0.000	0.000	0.000
241	A	2085	GLY	0	0.006	0.013	48.518	0.001	0.001	0.000	0.000	0.000	0.000
242	A	2086	ALA	0	-0.064	-0.021	44.134	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	2087	ASN	0	0.066	0.036	41.648	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	2088	HIS	1	0.878	0.898	33.189	0.070	0.070	0.000	0.000	0.000	0.000
245	A	2089	PHE	0	0.052	0.014	34.518	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	2090	THR	0	0.034	0.020	39.004	0.002	0.002	0.000	0.000	0.000	0.000
247	A	2091	LEU	0	-0.016	0.020	38.596	0.003	0.003	0.000	0.000	0.000	0.000
248	A	2092	MET	0	0.025	0.010	35.405	0.004	0.004	0.000	0.000	0.000	0.000
249	A	2093	GLN	0	-0.015	-0.003	39.866	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	2094	LYS	1	0.940	0.973	42.907	0.035	0.035	0.000	0.000	0.000	0.000
251	A	2095	GLU	-1	-0.862	-0.942	45.610	-0.034	-0.034	0.000	0.000	0.000	0.000
252	A	2096	HIS	1	0.863	0.914	44.294	0.036	0.036	0.000	0.000	0.000	0.000
253	A	2097	VAL	0	0.014	0.025	40.419	0.002	0.002	0.000	0.000	0.000	0.000
254	A	2098	SER	0	0.039	0.015	42.642	0.000	0.000	0.000	0.000	0.000	0.000
255	A	2099	ILE	0	0.014	0.007	43.355	0.002	0.002	0.000	0.000	0.000	0.000
256	A	2100	ILE	0	-0.008	0.000	38.133	0.001	0.001	0.000	0.000	0.000	0.000
257	A	2101	SER	0	0.033	0.012	40.903	0.001	0.001	0.000	0.000	0.000	0.000
258	A	2102	ASP	-1	-0.885	-0.936	42.075	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	2103	LEU	0	-0.046	-0.011	39.379	0.003	0.003	0.000	0.000	0.000	0.000
260	A	2104	ILE	0	0.007	0.000	37.283	0.002	0.002	0.000	0.000	0.000	0.000
261	A	2105	ASP	-1	-0.760	-0.858	40.170	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	2106	ARG	1	0.785	0.871	43.110	0.015	0.015	0.000	0.000	0.000	0.000
263	A	2107	VAL	0	-0.009	-0.005	37.582	0.003	0.003	0.000	0.000	0.000	0.000
264	A	2108	MET	0	-0.066	-0.027	35.526	0.002	0.002	0.000	0.000	0.000	0.000
265	A	2109	ALA	0	0.005	0.035	40.044	0.003	0.003	0.000	0.000	0.000	0.000

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