FMO DATABASE

FMODB ID: R8QK8

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	OptAll
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	-3590844.939879
FMO2-HF: Nuclear repulsion	3485822.03812
FMO2-HF: Total energy	-105022.901758
FMO2-MP2: Total energy	-105319.160932

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.
-1.664	-0.194	-0.007	-0.632	-0.831	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 : -0.008 / q_NPA : -0.019

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	0.023	0.011	3.874	-1.642	-0.172	-0.007	-0.632	-0.831	0.003
4	A	1848	TYR	0	0.010	0.003	6.164	0.426	0.426	0.000	0.000	0.000	0.000
5	A	1849	CYS	0	-0.023	-0.010	7.794	0.008	0.008	0.000	0.000	0.000	0.000
6	A	1850	ARG	1	0.794	0.885	11.501	0.284	0.284	0.000	0.000	0.000	0.000
7	A	1851	PRO	0	0.006	0.022	14.085	0.006	0.006	0.000	0.000	0.000	0.000
8	A	1852	SER	0	0.031	0.002	16.297	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	1853	THR	0	-0.019	-0.007	19.418	0.018	0.018	0.000	0.000	0.000	0.000
10	A	1854	SER	0	0.005	-0.021	23.072	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	1855	VAL	0	-0.025	-0.002	26.386	0.006	0.006	0.000	0.000	0.000	0.000
12	A	1856	VAL	0	0.000	-0.003	30.156	0.000	0.000	0.000	0.000	0.000	0.000
13	A	1857	LEU	0	-0.036	-0.008	32.391	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	1858	GLN	0	-0.006	-0.006	35.559	0.003	0.003	0.000	0.000	0.000	0.000
15	A	1859	GLY	0	0.039	0.025	37.360	0.001	0.001	0.000	0.000	0.000	0.000
16	A	1860	LEU	0	0.012	-0.002	37.086	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	1861	PRO	0	0.054	0.011	32.833	0.002	0.002	0.000	0.000	0.000	0.000
18	A	1862	MET	0	-0.042	-0.006	31.746	0.001	0.001	0.000	0.000	0.000	0.000
19	A	1863	VAL	0	-0.050	-0.014	35.131	0.003	0.003	0.000	0.000	0.000	0.000
20	A	1864	ALA	0	-0.005	0.013	38.025	0.000	0.000	0.000	0.000	0.000	0.000
21	A	1865	ARG	1	0.909	0.944	37.824	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	1866	LYS	1	0.827	0.913	36.206	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	1867	THR	0	0.008	-0.005	31.820	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	1868	LEU	0	-0.014	0.004	32.191	0.003	0.003	0.000	0.000	0.000	0.000
25	A	1869	PHE	0	-0.014	-0.014	27.345	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	1870	MET	0	-0.031	-0.003	29.089	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	1871	LEU	0	0.022	0.014	23.229	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	1872	PRO	0	-0.002	0.022	23.298	0.004	0.004	0.000	0.000	0.000	0.000
29	A	1873	ASP	-1	-0.741	-0.849	25.918	-0.092	-0.092	0.000	0.000	0.000	0.000
30	A	1874	GLY	0	0.037	0.013	26.445	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	1875	GLY	0	0.027	0.019	26.548	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	1876	GLY	0	-0.031	-0.027	24.978	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	1877	SER	0	0.007	0.006	25.580	0.002	0.002	0.000	0.000	0.000	0.000
34	A	1878	ALA	0	0.031	0.016	27.784	0.003	0.003	0.000	0.000	0.000	0.000
35	A	1879	PHE	0	0.003	-0.026	29.157	0.006	0.006	0.000	0.000	0.000	0.000
36	A	1880	SER	0	-0.025	-0.019	31.038	0.004	0.004	0.000	0.000	0.000	0.000
37	A	1881	TYR	0	-0.004	-0.024	29.215	0.004	0.004	0.000	0.000	0.000	0.000
38	A	1882	ALA	0	-0.028	-0.017	34.770	0.005	0.005	0.000	0.000	0.000	0.000
39	A	1883	SER	0	-0.033	-0.015	37.068	0.002	0.002	0.000	0.000	0.000	0.000
40	A	1884	LEU	0	-0.017	-0.011	36.036	0.002	0.002	0.000	0.000	0.000	0.000
41	A	1885	PRO	0	0.011	0.001	40.006	0.002	0.002	0.000	0.000	0.000	0.000
42	A	1886	ARG	1	0.899	0.960	42.180	0.012	0.012	0.000	0.000	0.000	0.000
43	A	1887	LEU	0	-0.014	-0.002	38.481	0.000	0.000	0.000	0.000	0.000	0.000
44	A	1888	LYS	1	0.820	0.876	43.041	0.012	0.012	0.000	0.000	0.000	0.000
45	A	1889	SER	0	-0.065	-0.030	42.079	0.002	0.002	0.000	0.000	0.000	0.000
46	A	1890	ASP	-1	-0.853	-0.929	42.255	0.007	0.007	0.000	0.000	0.000	0.000
47	A	1891	THR	0	-0.025	-0.028	37.018	0.003	0.003	0.000	0.000	0.000	0.000
48	A	1892	ALA	0	-0.012	0.005	35.690	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	1893	VAL	0	0.018	0.004	33.833	0.000	0.000	0.000	0.000	0.000	0.000
50	A	1894	VAL	0	-0.003	-0.007	28.685	0.000	0.000	0.000	0.000	0.000	0.000
51	A	1895	GLY	0	0.029	0.039	29.345	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	1896	LEU	0	-0.031	-0.033	22.221	0.004	0.004	0.000	0.000	0.000	0.000
53	A	1897	ASN	0	-0.029	-0.021	24.047	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	1898	CYM	-1	-0.740	-0.758	20.767	-0.186	-0.186	0.000	0.000	0.000	0.000
55	A	1899	PRO	0	-0.057	-0.026	17.152	0.008	0.008	0.000	0.000	0.000	0.000
56	A	1900	TYR	0	0.074	-0.028	13.557	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	1901	ALA	0	-0.022	-0.024	20.124	0.001	0.001	0.000	0.000	0.000	0.000
58	A	1902	ARG	1	0.901	0.942	23.344	0.103	0.103	0.000	0.000	0.000	0.000
59	A	1903	ASP	-1	-0.775	-0.835	19.660	-0.202	-0.202	0.000	0.000	0.000	0.000
60	A	1904	PRO	0	0.012	0.015	20.196	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	1905	GLU	-1	-0.872	-0.936	19.522	-0.219	-0.219	0.000	0.000	0.000	0.000
62	A	1906	ASN	0	-0.048	-0.044	16.305	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	1907	MET	0	-0.056	-0.016	15.085	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	1908	ASN	0	-0.052	-0.022	11.775	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	1909	CYS	0	-0.073	-0.006	10.602	-0.103	-0.103	0.000	0.000	0.000	0.000
66	A	1910	THR	0	0.077	0.029	10.032	0.043	0.043	0.000	0.000	0.000	0.000
67	A	1911	HIS	0	0.119	0.053	12.678	0.008	0.008	0.000	0.000	0.000	0.000
68	A	1912	GLY	0	-0.006	-0.001	13.395	0.043	0.043	0.000	0.000	0.000	0.000
69	A	1913	ALA	0	0.002	0.002	10.047	0.063	0.063	0.000	0.000	0.000	0.000
70	A	1914	MET	0	0.014	-0.003	12.069	0.062	0.062	0.000	0.000	0.000	0.000
71	A	1915	ILE	0	0.017	0.010	15.389	0.042	0.042	0.000	0.000	0.000	0.000
72	A	1916	GLU	-1	-0.803	-0.872	11.717	0.071	0.071	0.000	0.000	0.000	0.000
73	A	1917	SER	0	-0.023	-0.014	14.481	0.058	0.058	0.000	0.000	0.000	0.000
74	A	1918	PHE	0	0.024	-0.007	16.038	0.026	0.026	0.000	0.000	0.000	0.000
75	A	1919	CYS	0	-0.037	-0.017	18.049	0.022	0.022	0.000	0.000	0.000	0.000
76	A	1920	ASN	0	-0.027	-0.016	14.147	0.047	0.047	0.000	0.000	0.000	0.000
77	A	1921	GLU	-1	-0.761	-0.816	18.638	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	1922	ILE	0	-0.013	-0.010	21.573	0.009	0.009	0.000	0.000	0.000	0.000
79	A	1923	ARG	1	0.807	0.880	20.578	-0.082	-0.082	0.000	0.000	0.000	0.000
80	A	1924	ARG	1	0.812	0.885	21.685	0.005	0.005	0.000	0.000	0.000	0.000
81	A	1925	ARG	1	0.790	0.888	23.627	0.010	0.010	0.000	0.000	0.000	0.000
82	A	1926	GLN	0	-0.007	-0.020	26.414	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	1927	PRO	0	0.022	0.024	25.140	0.002	0.002	0.000	0.000	0.000	0.000
84	A	1928	ARG	1	0.862	0.925	25.314	-0.073	-0.073	0.000	0.000	0.000	0.000
85	A	1929	GLY	0	0.072	0.058	27.733	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	1930	PRO	0	-0.062	-0.045	29.342	0.003	0.003	0.000	0.000	0.000	0.000
87	A	1931	TYR	0	-0.025	-0.025	25.546	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	1932	HIS	0	0.017	0.006	29.841	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	1933	LEU	0	0.003	0.012	26.175	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	1934	GLY	0	0.075	0.009	29.437	0.002	0.002	0.000	0.000	0.000	0.000
91	A	1935	GLY	0	-0.012	-0.001	29.203	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	1936	TRP	0	0.000	-0.001	30.583	0.002	0.002	0.000	0.000	0.000	0.000
93	A	1937	SER	0	-0.004	0.000	30.021	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	1938	SER	0	0.038	0.018	24.931	0.004	0.004	0.000	0.000	0.000	0.000
95	A	1939	GLY	0	0.038	0.033	25.906	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	1940	GLY	0	-0.010	-0.004	27.380	0.006	0.006	0.000	0.000	0.000	0.000
97	A	1941	ALA	0	0.037	0.013	25.443	0.006	0.006	0.000	0.000	0.000	0.000
98	A	1942	PHE	0	0.011	-0.017	20.568	0.003	0.003	0.000	0.000	0.000	0.000
99	A	1943	ALA	0	-0.006	0.002	23.732	0.007	0.007	0.000	0.000	0.000	0.000
100	A	1944	TYR	0	0.011	-0.010	25.134	0.013	0.013	0.000	0.000	0.000	0.000
101	A	1945	VAL	0	0.019	0.014	19.778	0.009	0.009	0.000	0.000	0.000	0.000
102	A	1946	VAL	0	-0.009	-0.018	21.167	0.008	0.008	0.000	0.000	0.000	0.000
103	A	1947	ALA	0	0.008	0.001	22.390	0.018	0.018	0.000	0.000	0.000	0.000
104	A	1948	GLU	-1	-0.823	-0.902	21.841	-0.034	-0.034	0.000	0.000	0.000	0.000
105	A	1949	ALA	0	-0.040	-0.014	18.618	0.019	0.019	0.000	0.000	0.000	0.000
106	A	1950	LEU	0	-0.014	-0.017	20.126	0.026	0.026	0.000	0.000	0.000	0.000
107	A	1951	VAL	0	0.003	0.005	22.726	0.016	0.016	0.000	0.000	0.000	0.000
108	A	1952	ASN	0	-0.021	-0.017	19.613	0.016	0.016	0.000	0.000	0.000	0.000
109	A	1953	GLN	0	-0.034	-0.007	17.235	0.021	0.021	0.000	0.000	0.000	0.000
110	A	1954	GLY	0	-0.020	0.005	21.144	0.013	0.013	0.000	0.000	0.000	0.000
111	A	1955	GLU	-1	-0.838	-0.888	24.189	0.084	0.084	0.000	0.000	0.000	0.000
112	A	1956	GLU	-1	-0.798	-0.877	26.459	0.035	0.035	0.000	0.000	0.000	0.000
113	A	1957	VAL	0	0.028	0.007	27.236	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	1958	HIS	0	-0.091	-0.059	30.301	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	1959	SER	0	-0.031	-0.019	33.002	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	1960	LEU	0	-0.004	0.003	29.506	0.000	0.000	0.000	0.000	0.000	0.000
117	A	1961	ILE	0	-0.013	-0.004	32.592	0.001	0.001	0.000	0.000	0.000	0.000
118	A	1962	ILE	0	-0.002	0.013	30.896	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	1963	ILE	0	-0.015	-0.016	33.443	0.003	0.003	0.000	0.000	0.000	0.000
120	A	1964	ASP	-1	-0.738	-0.875	34.223	-0.059	-0.059	0.000	0.000	0.000	0.000
121	A	1965	ALA	0	0.021	0.001	30.907	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	1966	PRO	0	0.020	0.021	31.025	0.006	0.006	0.000	0.000	0.000	0.000
123	A	1967	ILE	0	0.020	0.019	29.676	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	1968	PRO	0	-0.017	-0.006	24.719	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	1969	GLN	0	-0.059	-0.035	25.186	0.002	0.002	0.000	0.000	0.000	0.000
126	A	1970	ALA	0	0.041	0.039	22.888	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	1971	MET	0	-0.024	-0.019	24.474	0.016	0.016	0.000	0.000	0.000	0.000
128	A	1972	GLU	-1	-0.791	-0.884	26.643	-0.118	-0.118	0.000	0.000	0.000	0.000
129	A	1973	GLN	0	-0.041	-0.050	23.882	0.021	0.021	0.000	0.000	0.000	0.000
130	A	1974	LEU	0	0.005	0.013	28.720	0.006	0.006	0.000	0.000	0.000	0.000
131	A	1975	PRO	0	0.014	0.005	31.281	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	1976	ARG	1	0.848	0.893	31.968	0.105	0.105	0.000	0.000	0.000	0.000
133	A	1977	ALA	0	0.087	0.038	33.609	0.003	0.003	0.000	0.000	0.000	0.000
134	A	1978	PHE	0	0.026	0.015	35.377	0.005	0.005	0.000	0.000	0.000	0.000
135	A	1979	TYR	0	0.039	0.018	29.580	0.007	0.007	0.000	0.000	0.000	0.000
136	A	1980	GLU	-1	-0.799	-0.890	35.266	-0.088	-0.088	0.000	0.000	0.000	0.000
137	A	1981	HIS	0	0.021	0.020	37.639	0.003	0.003	0.000	0.000	0.000	0.000
138	A	1982	CYS	0	-0.034	-0.017	36.998	0.004	0.004	0.000	0.000	0.000	0.000
139	A	1983	ASN	0	-0.048	-0.035	37.081	0.002	0.002	0.000	0.000	0.000	0.000
140	A	1984	SER	0	-0.036	-0.024	38.972	0.004	0.004	0.000	0.000	0.000	0.000
141	A	1985	ILE	0	0.000	0.002	42.118	0.003	0.003	0.000	0.000	0.000	0.000
142	A	1986	GLY	0	0.040	0.025	41.675	0.003	0.003	0.000	0.000	0.000	0.000
143	A	1987	LEU	0	-0.055	-0.028	39.207	0.000	0.000	0.000	0.000	0.000	0.000
144	A	1988	PHE	0	-0.030	-0.025	34.144	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	1989	ALA	0	0.039	0.023	36.609	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	1990	THR	0	-0.032	-0.005	34.132	0.002	0.002	0.000	0.000	0.000	0.000
147	A	1991	GLN	0	-0.023	-0.026	31.089	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	1992	PRO	0	-0.016	-0.024	31.727	0.001	0.001	0.000	0.000	0.000	0.000
149	A	1993	GLY	0	-0.060	-0.028	34.022	0.002	0.002	0.000	0.000	0.000	0.000
150	A	1994	ALA	0	-0.004	0.004	34.881	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	1995	SER	0	0.004	0.011	36.646	0.003	0.003	0.000	0.000	0.000	0.000
152	A	1996	PRO	0	-0.049	-0.031	40.435	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	1997	ASP	-1	-0.826	-0.881	41.939	-0.045	-0.045	0.000	0.000	0.000	0.000
154	A	1998	GLY	0	0.015	0.006	42.105	0.001	0.001	0.000	0.000	0.000	0.000
155	A	1999	SER	0	-0.108	-0.065	43.178	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	2000	THR	0	-0.034	-0.026	41.456	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	2001	GLU	-1	-0.903	-0.956	37.550	-0.075	-0.075	0.000	0.000	0.000	0.000
158	A	2002	PRO	0	-0.028	-0.002	33.781	0.001	0.001	0.000	0.000	0.000	0.000
159	A	2003	PRO	0	-0.001	-0.009	31.178	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	2004	SER	0	0.014	0.007	29.906	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	2005	TYR	0	0.059	0.029	26.025	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	2006	LEU	0	-0.013	0.001	26.897	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	2007	ILE	0	0.024	0.006	28.399	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	2008	PRO	0	0.016	0.004	25.551	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	2009	HIS	1	0.784	0.829	22.003	0.143	0.143	0.000	0.000	0.000	0.000
166	A	2010	PHE	0	0.001	0.008	24.427	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	2011	THR	0	-0.026	-0.002	24.516	0.000	0.000	0.000	0.000	0.000	0.000
168	A	2012	ALA	0	0.041	0.022	20.443	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	2013	VAL	0	-0.045	-0.025	20.694	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	2014	VAL	0	-0.026	-0.011	22.233	0.001	0.001	0.000	0.000	0.000	0.000
171	A	2015	ASP	-1	-0.874	-0.932	20.032	-0.253	-0.253	0.000	0.000	0.000	0.000
172	A	2016	VAL	0	-0.024	-0.009	15.669	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	2017	MET	0	-0.027	-0.023	17.336	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	2018	LEU	0	-0.028	-0.002	18.992	0.025	0.025	0.000	0.000	0.000	0.000
175	A	2019	ASP	-1	-0.910	-0.954	15.337	-0.372	-0.372	0.000	0.000	0.000	0.000
176	A	2020	TYR	0	-0.125	-0.087	17.581	0.005	0.005	0.000	0.000	0.000	0.000
177	A	2021	LYS	1	0.882	0.927	17.760	0.141	0.141	0.000	0.000	0.000	0.000
178	A	2022	LEU	0	0.005	0.011	21.022	0.011	0.011	0.000	0.000	0.000	0.000
179	A	2023	ALA	0	0.003	0.013	22.950	0.006	0.006	0.000	0.000	0.000	0.000
180	A	2024	PRO	0	0.015	0.015	24.865	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	2025	LEU	0	0.016	0.011	26.175	0.006	0.006	0.000	0.000	0.000	0.000
182	A	2026	HIS	0	0.015	0.019	23.145	0.011	0.011	0.000	0.000	0.000	0.000
183	A	2027	ALA	0	-0.008	-0.006	26.943	0.011	0.011	0.000	0.000	0.000	0.000
184	A	2028	ARG	1	0.919	0.941	29.618	-0.059	-0.059	0.000	0.000	0.000	0.000
185	A	2029	ARG	1	0.846	0.911	32.551	-0.034	-0.034	0.000	0.000	0.000	0.000
186	A	2030	MET	0	0.018	0.041	30.947	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	2031	PRO	0	-0.017	-0.002	31.607	0.002	0.002	0.000	0.000	0.000	0.000
188	A	2032	LYS	1	0.864	0.936	34.457	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	2033	VAL	0	0.001	-0.010	34.057	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	2034	GLY	0	0.033	0.013	36.500	0.000	0.000	0.000	0.000	0.000	0.000
191	A	2035	ILE	0	-0.018	-0.005	36.111	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	2036	VAL	0	-0.030	-0.006	37.703	0.002	0.002	0.000	0.000	0.000	0.000
193	A	2037	TRP	0	-0.041	-0.023	35.565	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	2038	ALA	0	0.000	-0.003	39.991	0.003	0.003	0.000	0.000	0.000	0.000
195	A	2039	ALA	0	0.008	0.018	41.804	0.000	0.000	0.000	0.000	0.000	0.000
196	A	2040	ASP	-1	-0.872	-0.928	44.223	-0.036	-0.036	0.000	0.000	0.000	0.000
197	A	2041	THR	0	0.029	-0.001	41.885	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	2042	VAL	0	-0.036	-0.031	39.005	0.002	0.002	0.000	0.000	0.000	0.000
199	A	2043	MET	0	-0.014	0.002	41.789	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	2044	ASP	-1	-0.777	-0.864	44.146	-0.043	-0.043	0.000	0.000	0.000	0.000
201	A	2045	GLU	-1	-0.770	-0.887	43.123	-0.053	-0.053	0.000	0.000	0.000	0.000
202	A	2046	ARG	1	0.738	0.864	44.843	0.041	0.041	0.000	0.000	0.000	0.000
203	A	2047	ASP	-1	-0.856	-0.930	46.240	-0.048	-0.048	0.000	0.000	0.000	0.000
204	A	2048	ALA	0	-0.011	0.005	41.023	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	2049	PRO	0	-0.024	-0.013	37.631	0.000	0.000	0.000	0.000	0.000	0.000
206	A	2050	LYS	1	0.855	0.919	39.419	0.062	0.062	0.000	0.000	0.000	0.000
207	A	2051	MET	0	-0.049	-0.009	32.614	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	2052	LYS	1	0.873	0.914	30.654	0.121	0.121	0.000	0.000	0.000	0.000
209	A	2053	GLY	0	-0.001	0.009	34.091	0.003	0.003	0.000	0.000	0.000	0.000
210	A	2054	MET	0	-0.030	-0.011	35.039	0.002	0.002	0.000	0.000	0.000	0.000
211	A	2055	HIS	0	0.057	0.015	31.019	0.001	0.001	0.000	0.000	0.000	0.000
212	A	2056	PHE	0	0.036	0.009	31.416	0.003	0.003	0.000	0.000	0.000	0.000
213	A	2057	MET	0	-0.069	-0.017	33.550	0.002	0.002	0.000	0.000	0.000	0.000
214	A	2058	ILE	0	-0.083	-0.038	36.827	0.001	0.001	0.000	0.000	0.000	0.000
215	A	2059	GLN	0	0.023	-0.015	38.961	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	2060	LYS	1	0.827	0.895	41.015	0.037	0.037	0.000	0.000	0.000	0.000
217	A	2061	ARG	1	0.790	0.888	37.381	0.046	0.046	0.000	0.000	0.000	0.000
218	A	2062	THR	0	-0.034	-0.021	42.980	0.002	0.002	0.000	0.000	0.000	0.000
219	A	2063	GLU	-1	-0.790	-0.875	41.896	-0.025	-0.025	0.000	0.000	0.000	0.000
220	A	2064	PHE	0	-0.032	-0.045	42.523	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	2065	GLY	0	0.030	0.022	42.591	0.002	0.002	0.000	0.000	0.000	0.000
222	A	2066	PRO	0	-0.008	-0.022	37.960	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	2067	ASP	-1	-0.850	-0.903	36.889	-0.048	-0.048	0.000	0.000	0.000	0.000
224	A	2068	GLY	0	0.053	0.037	34.521	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	2069	TRP	0	-0.008	-0.042	29.253	0.002	0.002	0.000	0.000	0.000	0.000
226	A	2070	ASP	-1	-0.836	-0.929	33.686	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	2071	THR	0	-0.076	-0.045	32.699	0.004	0.004	0.000	0.000	0.000	0.000
228	A	2072	ILE	0	-0.053	-0.014	28.528	0.002	0.002	0.000	0.000	0.000	0.000
229	A	2073	MET	0	-0.036	-0.013	30.299	0.005	0.005	0.000	0.000	0.000	0.000
230	A	2074	PRO	0	0.039	0.029	32.555	0.001	0.001	0.000	0.000	0.000	0.000
231	A	2075	GLY	0	0.013	-0.004	35.748	0.004	0.004	0.000	0.000	0.000	0.000
232	A	2076	ALA	0	-0.031	-0.011	35.395	0.002	0.002	0.000	0.000	0.000	0.000
233	A	2077	SER	0	-0.031	-0.010	37.475	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	2078	PHE	0	0.013	-0.002	35.697	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	2079	ASP	-1	-0.836	-0.876	40.290	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	2080	ILE	0	0.026	0.003	40.469	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	2081	VAL	0	-0.030	-0.013	42.132	0.002	0.002	0.000	0.000	0.000	0.000
238	A	2082	ARG	1	0.825	0.892	42.890	0.025	0.025	0.000	0.000	0.000	0.000
239	A	2083	ALA	0	-0.015	-0.010	43.538	0.002	0.002	0.000	0.000	0.000	0.000
240	A	2084	ASP	-1	-0.780	-0.875	45.471	-0.030	-0.030	0.000	0.000	0.000	0.000
241	A	2085	GLY	0	0.011	0.019	48.494	0.001	0.001	0.000	0.000	0.000	0.000
242	A	2086	ALA	0	-0.069	-0.038	43.953	0.000	0.000	0.000	0.000	0.000	0.000
243	A	2087	ASN	0	0.035	0.031	41.457	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	2088	HIS	1	0.862	0.899	32.916	0.070	0.070	0.000	0.000	0.000	0.000
245	A	2089	PHE	0	0.034	0.017	34.291	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	2090	THR	0	0.054	0.023	38.789	0.002	0.002	0.000	0.000	0.000	0.000
247	A	2091	LEU	0	-0.020	0.009	38.530	0.004	0.004	0.000	0.000	0.000	0.000
248	A	2092	MET	0	0.032	0.018	35.192	0.004	0.004	0.000	0.000	0.000	0.000
249	A	2093	GLN	0	-0.012	0.002	39.543	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	2094	LYS	1	0.959	0.972	42.639	0.033	0.033	0.000	0.000	0.000	0.000
251	A	2095	GLU	-1	-0.852	-0.930	45.587	-0.032	-0.032	0.000	0.000	0.000	0.000
252	A	2096	HIS	1	0.824	0.907	44.033	0.035	0.035	0.000	0.000	0.000	0.000
253	A	2097	VAL	0	0.027	0.031	40.125	0.002	0.002	0.000	0.000	0.000	0.000
254	A	2098	SER	0	0.032	0.015	42.455	0.000	0.000	0.000	0.000	0.000	0.000
255	A	2099	ILE	0	0.038	0.021	43.330	0.002	0.002	0.000	0.000	0.000	0.000
256	A	2100	ILE	0	0.000	0.008	37.947	0.001	0.001	0.000	0.000	0.000	0.000
257	A	2101	SER	0	0.005	0.003	40.700	0.001	0.001	0.000	0.000	0.000	0.000
258	A	2102	ASP	-1	-0.860	-0.933	42.040	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	2103	LEU	0	-0.069	-0.015	39.404	0.002	0.002	0.000	0.000	0.000	0.000
260	A	2104	ILE	0	0.013	-0.003	37.134	0.002	0.002	0.000	0.000	0.000	0.000
261	A	2105	ASP	-1	-0.728	-0.837	39.986	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	2106	ARG	1	0.792	0.877	43.058	0.016	0.016	0.000	0.000	0.000	0.000
263	A	2107	VAL	0	-0.019	-0.007	37.264	0.003	0.003	0.000	0.000	0.000	0.000
264	A	2108	MET	0	-0.049	-0.025	35.281	0.002	0.002	0.000	0.000	0.000	0.000
265	A	2109	ALA	0	-0.007	0.021	40.041	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)