FMO DATABASE

FMODB ID: QVQ2Y

Calculation Name: 4QMD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QMD

Chain ID: A

ChEMBL ID:

UniProt ID: Q92817

Base Structure: X-ray

Registration Date: 2023-09-24

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2087666.066519
FMO2-HF: Nuclear repulsion	2012907.550871
FMO2-HF: Total energy	-74758.515648
FMO2-MP2: Total energy	-74975.474562

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:1822:ASP)

Summations of interaction energy for fragment #1(A:1822:ASP)

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.
-178.131	-184.084	30.907	-14.301	-10.653	0.157

Interaction energy analysis for fragmet #1(A:1822:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.795 / q_NPA : -0.884

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	1824	SER	0	-0.049	-0.031	3.519	-7.627	-5.334	-0.006	-1.104	-1.183	0.003
4	A	1825	PHE	0	-0.036	-0.027	3.948	-5.728	-5.218	-0.001	-0.173	-0.336	0.000
5	A	1826	PRO	0	-0.031	0.000	4.824	1.764	1.832	-0.001	-0.007	-0.059	0.000
6	A	1827	ILE	0	0.024	0.001	6.763	2.310	2.310	0.000	0.000	0.000	0.000
7	A	1828	ALA	0	0.001	0.013	7.717	-2.399	-2.399	0.000	0.000	0.000	0.000
8	A	1829	GLY	0	-0.015	-0.027	9.531	-2.105	-2.105	0.000	0.000	0.000	0.000
9	A	1830	ILE	0	-0.026	-0.003	12.331	0.648	0.648	0.000	0.000	0.000	0.000
10	A	1831	TYR	0	-0.039	-0.048	13.506	0.444	0.444	0.000	0.000	0.000	0.000
11	A	1832	ASP	-1	-0.748	-0.826	15.346	13.603	13.603	0.000	0.000	0.000	0.000
12	A	1833	THR	0	-0.022	-0.037	18.607	-0.326	-0.326	0.000	0.000	0.000	0.000
13	A	1834	THR	0	-0.062	-0.048	20.314	-0.528	-0.528	0.000	0.000	0.000	0.000
14	A	1835	THR	0	-0.086	-0.069	21.922	-0.395	-0.395	0.000	0.000	0.000	0.000
15	A	1836	ASP	-1	-0.800	-0.851	17.053	18.844	18.844	0.000	0.000	0.000	0.000
16	A	1837	ASN	0	0.004	0.005	17.478	1.235	1.235	0.000	0.000	0.000	0.000
17	A	1838	LYS	1	0.872	0.928	12.620	-21.621	-21.621	0.000	0.000	0.000	0.000
18	A	1839	CYS	0	-0.046	-0.023	15.836	-0.954	-0.954	0.000	0.000	0.000	0.000
19	A	1840	SER	0	0.086	0.049	15.614	0.806	0.806	0.000	0.000	0.000	0.000
20	A	1841	ILE	0	0.053	0.018	13.562	-0.668	-0.668	0.000	0.000	0.000	0.000
21	A	1842	LYS	1	0.819	0.915	17.413	-12.582	-12.582	0.000	0.000	0.000	0.000
22	A	1843	THR	0	-0.025	-0.028	20.015	-0.773	-0.773	0.000	0.000	0.000	0.000
23	A	1844	ALA	0	0.050	0.020	19.053	-0.462	-0.462	0.000	0.000	0.000	0.000
24	A	1845	VAL	0	-0.024	-0.005	20.987	-0.529	-0.529	0.000	0.000	0.000	0.000
25	A	1846	ALA	0	-0.027	-0.011	23.281	-0.508	-0.508	0.000	0.000	0.000	0.000
26	A	1847	LYS	1	0.920	0.958	23.898	-12.121	-12.121	0.000	0.000	0.000	0.000
27	A	1848	ASN	0	-0.051	-0.023	25.971	-0.236	-0.236	0.000	0.000	0.000	0.000
28	A	1849	MET	0	-0.013	0.016	21.148	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	1850	LEU	0	0.017	-0.002	18.077	0.646	0.646	0.000	0.000	0.000	0.000
30	A	1851	ASP	-1	-0.762	-0.820	21.843	12.561	12.561	0.000	0.000	0.000	0.000
31	A	1852	PRO	0	0.074	0.007	22.363	0.520	0.520	0.000	0.000	0.000	0.000
32	A	1853	ILE	0	-0.033	-0.005	23.126	0.223	0.223	0.000	0.000	0.000	0.000
33	A	1854	THR	0	0.016	-0.027	18.125	0.470	0.470	0.000	0.000	0.000	0.000
34	A	1855	GLY	0	0.033	0.007	18.515	0.757	0.757	0.000	0.000	0.000	0.000
35	A	1856	GLN	0	-0.051	-0.012	18.739	0.086	0.086	0.000	0.000	0.000	0.000
36	A	1857	LYS	1	0.899	0.937	17.907	-13.415	-13.415	0.000	0.000	0.000	0.000
37	A	1858	LEU	0	0.000	0.005	13.196	0.688	0.688	0.000	0.000	0.000	0.000
38	A	1859	LEU	0	-0.002	0.004	14.254	0.797	0.797	0.000	0.000	0.000	0.000
39	A	1860	GLU	-1	-0.826	-0.905	16.384	13.271	13.271	0.000	0.000	0.000	0.000
40	A	1861	ALA	0	0.039	0.025	12.339	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	1862	GLN	0	-0.042	-0.005	11.494	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	1863	ALA	0	-0.016	-0.014	13.137	0.086	0.086	0.000	0.000	0.000	0.000
43	A	1864	ALA	0	-0.007	-0.007	14.664	-0.155	-0.155	0.000	0.000	0.000	0.000
44	A	1865	THR	0	0.014	-0.011	9.964	0.436	0.436	0.000	0.000	0.000	0.000
45	A	1866	GLY	0	0.013	0.001	11.170	1.439	1.439	0.000	0.000	0.000	0.000
46	A	1867	GLY	0	-0.052	-0.008	13.648	-0.727	-0.727	0.000	0.000	0.000	0.000
47	A	1868	ILE	0	-0.010	-0.014	13.506	1.174	1.174	0.000	0.000	0.000	0.000
48	A	1869	VAL	0	0.017	0.003	9.477	-0.184	-0.184	0.000	0.000	0.000	0.000
49	A	1870	ASP	-1	-0.835	-0.884	12.665	16.523	16.523	0.000	0.000	0.000	0.000
50	A	1871	LEU	0	-0.023	-0.027	11.162	1.045	1.045	0.000	0.000	0.000	0.000
51	A	1872	LEU	0	-0.047	-0.023	13.109	0.747	0.747	0.000	0.000	0.000	0.000
52	A	1873	SER	0	-0.052	-0.050	13.738	0.053	0.053	0.000	0.000	0.000	0.000
53	A	1874	ARG	1	0.800	0.890	4.385	-35.911	-35.844	-0.001	-0.002	-0.063	0.000
54	A	1875	GLU	-1	-0.882	-0.933	10.574	18.493	18.493	0.000	0.000	0.000	0.000
55	A	1876	ARG	1	0.785	0.888	9.580	-22.136	-22.136	0.000	0.000	0.000	0.000
56	A	1877	TYR	0	-0.024	-0.012	14.288	-1.480	-1.480	0.000	0.000	0.000	0.000
57	A	1878	SER	0	0.023	0.010	17.740	0.227	0.227	0.000	0.000	0.000	0.000
58	A	1879	VAL	0	0.016	-0.004	20.021	-0.180	-0.180	0.000	0.000	0.000	0.000
59	A	1880	HIS	0	-0.017	-0.010	21.755	-0.083	-0.083	0.000	0.000	0.000	0.000
60	A	1881	LYS	1	0.963	0.979	19.985	-13.759	-13.759	0.000	0.000	0.000	0.000
61	A	1882	ALA	0	0.044	0.027	19.361	0.093	0.093	0.000	0.000	0.000	0.000
62	A	1883	MET	0	-0.024	-0.006	21.003	-0.104	-0.104	0.000	0.000	0.000	0.000
63	A	1884	GLU	-1	-0.820	-0.900	24.483	10.921	10.921	0.000	0.000	0.000	0.000
64	A	1885	ARG	1	0.794	0.891	21.460	-12.465	-12.465	0.000	0.000	0.000	0.000
65	A	1886	GLY	0	0.002	0.016	22.556	0.288	0.288	0.000	0.000	0.000	0.000
66	A	1887	LEU	0	-0.004	-0.002	16.918	0.110	0.110	0.000	0.000	0.000	0.000
67	A	1888	ILE	0	-0.029	-0.016	19.539	0.427	0.427	0.000	0.000	0.000	0.000
68	A	1889	GLU	-1	-0.775	-0.879	21.791	11.112	11.112	0.000	0.000	0.000	0.000
69	A	1890	ASN	0	0.034	-0.004	25.444	0.302	0.302	0.000	0.000	0.000	0.000
70	A	1891	THR	0	0.007	0.010	28.086	0.048	0.048	0.000	0.000	0.000	0.000
71	A	1892	SER	0	-0.001	-0.017	22.997	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	1893	THR	0	-0.040	-0.034	24.484	0.160	0.160	0.000	0.000	0.000	0.000
73	A	1894	GLN	0	0.036	0.017	25.033	0.406	0.406	0.000	0.000	0.000	0.000
74	A	1895	ARG	1	0.861	0.903	22.564	-12.132	-12.132	0.000	0.000	0.000	0.000
75	A	1896	LEU	0	0.037	0.024	19.081	0.288	0.288	0.000	0.000	0.000	0.000
76	A	1897	LEU	0	-0.010	-0.014	21.160	0.435	0.435	0.000	0.000	0.000	0.000
77	A	1898	ASN	0	0.000	0.003	23.591	-0.177	-0.177	0.000	0.000	0.000	0.000
78	A	1899	ALA	0	0.049	0.033	18.447	0.040	0.040	0.000	0.000	0.000	0.000
79	A	1900	GLN	0	0.029	0.010	18.554	0.707	0.707	0.000	0.000	0.000	0.000
80	A	1901	LYS	1	0.861	0.940	19.413	-10.623	-10.623	0.000	0.000	0.000	0.000
81	A	1902	ALA	0	0.004	0.004	17.311	-0.141	-0.141	0.000	0.000	0.000	0.000
82	A	1903	PHE	0	0.021	0.045	15.112	0.296	0.296	0.000	0.000	0.000	0.000
83	A	1904	THR	0	-0.077	-0.052	17.113	-0.196	-0.196	0.000	0.000	0.000	0.000
84	A	1905	GLY	0	0.088	0.045	20.545	-0.458	-0.458	0.000	0.000	0.000	0.000
85	A	1906	ILE	0	-0.057	-0.032	22.438	-0.130	-0.130	0.000	0.000	0.000	0.000
86	A	1907	GLU	-1	-0.848	-0.924	26.088	9.813	9.813	0.000	0.000	0.000	0.000
87	A	1908	ASP	-1	-0.757	-0.852	29.414	8.677	8.677	0.000	0.000	0.000	0.000
88	A	1909	PRO	0	0.018	0.008	31.987	-0.210	-0.210	0.000	0.000	0.000	0.000
89	A	1910	VAL	0	-0.010	0.019	35.015	-0.230	-0.230	0.000	0.000	0.000	0.000
90	A	1911	THR	0	-0.065	-0.073	34.327	-0.039	-0.039	0.000	0.000	0.000	0.000
91	A	1912	LYS	1	0.874	0.926	33.562	-8.040	-8.040	0.000	0.000	0.000	0.000
92	A	1913	LYS	1	0.980	1.008	30.418	-8.544	-8.544	0.000	0.000	0.000	0.000
93	A	1914	ARG	1	0.838	0.908	24.721	-10.804	-10.804	0.000	0.000	0.000	0.000
94	A	1915	LEU	0	-0.049	-0.007	25.841	0.003	0.003	0.000	0.000	0.000	0.000
95	A	1916	SER	0	0.041	-0.009	20.977	0.356	0.356	0.000	0.000	0.000	0.000
96	A	1917	VAL	0	0.012	-0.008	19.889	-0.446	-0.446	0.000	0.000	0.000	0.000
97	A	1918	GLY	0	0.054	0.033	21.825	-0.302	-0.302	0.000	0.000	0.000	0.000
98	A	1919	GLU	-1	-0.728	-0.830	23.069	10.676	10.676	0.000	0.000	0.000	0.000
99	A	1920	ALA	0	-0.045	-0.025	25.510	-0.446	-0.446	0.000	0.000	0.000	0.000
100	A	1921	VAL	0	-0.017	0.000	24.904	-0.347	-0.347	0.000	0.000	0.000	0.000
101	A	1922	GLN	0	-0.077	-0.046	25.967	-0.530	-0.530	0.000	0.000	0.000	0.000
102	A	1923	LYS	1	0.813	0.906	28.612	-10.231	-10.231	0.000	0.000	0.000	0.000
103	A	1924	GLY	0	0.012	0.018	31.115	-0.257	-0.257	0.000	0.000	0.000	0.000
104	A	1925	TRP	0	-0.058	-0.042	29.588	-0.172	-0.172	0.000	0.000	0.000	0.000
105	A	1926	MET	0	-0.044	-0.030	23.860	0.191	0.191	0.000	0.000	0.000	0.000
106	A	1927	PRO	0	0.042	0.026	28.057	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	1928	ARG	1	0.841	0.871	25.702	-9.705	-9.705	0.000	0.000	0.000	0.000
108	A	1929	GLU	-1	-0.816	-0.907	24.378	10.601	10.601	0.000	0.000	0.000	0.000
109	A	1930	SER	0	-0.078	-0.041	24.004	0.238	0.238	0.000	0.000	0.000	0.000
110	A	1931	VAL	0	-0.024	-0.017	21.141	0.369	0.369	0.000	0.000	0.000	0.000
111	A	1932	LEU	0	0.025	0.023	19.764	0.644	0.644	0.000	0.000	0.000	0.000
112	A	1933	PRO	0	0.057	0.028	18.114	0.751	0.751	0.000	0.000	0.000	0.000
113	A	1934	HIS	0	-0.007	-0.003	16.017	1.544	1.544	0.000	0.000	0.000	0.000
114	A	1935	LEU	0	-0.011	-0.003	14.858	0.940	0.940	0.000	0.000	0.000	0.000
115	A	1936	GLN	0	0.026	0.007	14.616	0.871	0.871	0.000	0.000	0.000	0.000
116	A	1937	VAL	0	-0.016	-0.001	10.972	1.372	1.372	0.000	0.000	0.000	0.000
117	A	1938	GLN	0	-0.048	-0.026	10.168	1.653	1.653	0.000	0.000	0.000	0.000
118	A	1939	HIS	0	-0.020	-0.025	10.223	1.626	1.626	0.000	0.000	0.000	0.000
119	A	1940	LEU	0	-0.008	-0.006	9.031	1.575	1.575	0.000	0.000	0.000	0.000
120	A	1941	THR	0	-0.050	-0.020	5.770	2.516	2.516	0.000	0.000	0.000	0.000
121	A	1942	GLY	0	0.020	0.011	6.644	2.097	2.097	0.000	0.000	0.000	0.000
122	A	1943	GLY	0	0.001	0.010	8.336	-1.433	-1.433	0.000	0.000	0.000	0.000
123	A	1944	LEU	0	0.003	-0.002	11.945	0.387	0.387	0.000	0.000	0.000	0.000
124	A	1945	ILE	0	0.001	-0.004	12.008	0.367	0.367	0.000	0.000	0.000	0.000
125	A	1946	ASP	-1	-0.813	-0.895	15.348	12.493	12.493	0.000	0.000	0.000	0.000
126	A	1947	PRO	0	-0.013	-0.016	18.349	0.286	0.286	0.000	0.000	0.000	0.000
127	A	1948	LYS	1	0.812	0.892	19.407	-12.937	-12.937	0.000	0.000	0.000	0.000
128	A	1949	ARG	1	0.855	0.943	18.308	-13.490	-13.490	0.000	0.000	0.000	0.000
129	A	1950	THR	0	0.003	0.004	13.421	0.377	0.377	0.000	0.000	0.000	0.000
130	A	1951	GLY	0	0.030	0.023	12.202	-0.669	-0.669	0.000	0.000	0.000	0.000
131	A	1952	ARG	1	0.776	0.886	8.318	-25.186	-25.186	0.000	0.000	0.000	0.000
132	A	1953	ILE	0	0.015	0.009	13.072	-0.202	-0.202	0.000	0.000	0.000	0.000
133	A	1954	PRO	0	0.017	0.007	14.518	0.180	0.180	0.000	0.000	0.000	0.000
134	A	1955	ILE	0	0.036	0.027	15.810	-1.004	-1.004	0.000	0.000	0.000	0.000
135	A	1956	GLN	0	0.029	0.005	18.090	-1.167	-1.167	0.000	0.000	0.000	0.000
136	A	1957	GLN	0	0.024	0.018	18.640	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	1958	ALA	0	0.024	0.015	19.043	-0.545	-0.545	0.000	0.000	0.000	0.000
138	A	1959	LEU	0	-0.003	0.003	21.028	-0.508	-0.508	0.000	0.000	0.000	0.000
139	A	1960	LEU	0	-0.040	-0.024	23.893	-0.510	-0.510	0.000	0.000	0.000	0.000
140	A	1961	SER	0	-0.060	-0.040	23.180	-0.286	-0.286	0.000	0.000	0.000	0.000
141	A	1962	GLY	0	0.022	0.018	25.916	-0.246	-0.246	0.000	0.000	0.000	0.000
142	A	1963	MET	0	-0.049	0.001	18.133	-0.038	-0.038	0.000	0.000	0.000	0.000
143	A	1964	ILE	0	-0.060	-0.037	20.039	0.204	0.204	0.000	0.000	0.000	0.000
144	A	1965	SER	0	0.090	0.046	23.775	-0.095	-0.095	0.000	0.000	0.000	0.000
145	A	1966	GLU	-1	-0.846	-0.938	25.017	10.600	10.600	0.000	0.000	0.000	0.000
146	A	1967	GLU	-1	-0.803	-0.858	25.533	10.560	10.560	0.000	0.000	0.000	0.000
147	A	1968	LEU	0	0.008	-0.001	22.219	0.375	0.375	0.000	0.000	0.000	0.000
148	A	1969	ALA	0	0.021	0.006	21.089	0.665	0.665	0.000	0.000	0.000	0.000
149	A	1970	GLN	0	-0.060	-0.044	21.038	0.614	0.614	0.000	0.000	0.000	0.000
150	A	1971	LEU	0	-0.009	-0.009	21.923	0.389	0.389	0.000	0.000	0.000	0.000
151	A	1972	LEU	0	-0.029	-0.001	16.315	0.598	0.598	0.000	0.000	0.000	0.000
152	A	1973	GLN	0	0.007	0.021	17.043	0.696	0.696	0.000	0.000	0.000	0.000
153	A	1974	ASP	-1	-0.752	-0.830	18.496	14.272	14.272	0.000	0.000	0.000	0.000
154	A	1975	GLU	-1	-0.843	-0.912	13.090	21.358	21.358	0.000	0.000	0.000	0.000
155	A	1976	SER	0	-0.138	-0.079	16.664	0.449	0.449	0.000	0.000	0.000	0.000
156	A	1977	SER	0	-0.019	-0.046	19.290	-0.277	-0.277	0.000	0.000	0.000	0.000
157	A	1978	TYR	0	-0.081	-0.055	14.041	0.153	0.153	0.000	0.000	0.000	0.000
158	A	1979	GLU	-1	-0.920	-0.961	19.383	12.475	12.475	0.000	0.000	0.000	0.000
159	A	1980	LYS	1	0.837	0.901	19.383	-14.233	-14.233	0.000	0.000	0.000	0.000
160	A	1981	ASP	-1	-0.778	-0.893	18.297	14.837	14.837	0.000	0.000	0.000	0.000
161	A	1982	LEU	0	-0.051	-0.015	15.123	-0.308	-0.308	0.000	0.000	0.000	0.000
162	A	1983	THR	0	-0.008	-0.030	19.531	-0.466	-0.466	0.000	0.000	0.000	0.000
163	A	1984	ASP	-1	-0.784	-0.849	18.843	16.915	16.915	0.000	0.000	0.000	0.000
164	A	1985	PRO	0	0.011	0.003	18.400	-0.854	-0.854	0.000	0.000	0.000	0.000
165	A	1986	ILE	0	-0.021	0.014	19.427	-0.792	-0.792	0.000	0.000	0.000	0.000
166	A	1987	SER	0	-0.034	-0.040	20.856	-0.960	-0.960	0.000	0.000	0.000	0.000
167	A	1988	LYS	1	0.802	0.887	23.036	-13.169	-13.169	0.000	0.000	0.000	0.000
168	A	1989	GLU	-1	-0.773	-0.846	21.494	14.559	14.559	0.000	0.000	0.000	0.000
169	A	1990	ARG	1	0.819	0.913	22.018	-12.626	-12.626	0.000	0.000	0.000	0.000
170	A	1991	LEU	0	-0.011	0.000	16.862	0.049	0.049	0.000	0.000	0.000	0.000
171	A	1992	SER	0	0.007	-0.017	16.177	0.178	0.178	0.000	0.000	0.000	0.000
172	A	1993	TYR	0	0.061	0.004	9.236	1.384	1.384	0.000	0.000	0.000	0.000
173	A	1994	LYS	1	0.916	0.944	11.113	-20.026	-20.026	0.000	0.000	0.000	0.000
174	A	1995	GLU	-1	-0.784	-0.846	11.656	17.811	17.811	0.000	0.000	0.000	0.000
175	A	1996	ALA	0	0.005	0.006	13.384	0.484	0.484	0.000	0.000	0.000	0.000
176	A	1997	MET	0	-0.014	-0.016	5.776	-0.145	-0.145	0.000	0.000	0.000	0.000
177	A	1998	GLY	0	-0.020	0.000	9.378	2.639	2.639	0.000	0.000	0.000	0.000
178	A	1999	ARG	1	0.753	0.838	11.175	-17.947	-17.947	0.000	0.000	0.000	0.000
179	A	2000	CYS	0	-0.103	-0.032	8.737	-1.476	-1.476	0.000	0.000	0.000	0.000
180	A	2001	ARG	1	0.838	0.924	9.623	-20.651	-20.651	0.000	0.000	0.000	0.000
181	A	2002	LYS	1	0.854	0.895	1.755	-145.966	-155.300	30.918	-12.988	-8.597	0.154
182	A	2003	ASP	-1	-0.763	-0.863	7.402	21.558	21.558	0.000	0.000	0.000	0.000
183	A	2004	PRO	0	-0.012	-0.014	8.810	2.441	2.441	0.000	0.000	0.000	0.000
184	A	2005	LEU	0	-0.033	0.007	10.989	-0.652	-0.652	0.000	0.000	0.000	0.000
185	A	2006	SER	0	-0.015	-0.035	8.926	0.026	0.026	0.000	0.000	0.000	0.000
186	A	2007	GLY	0	0.026	0.008	5.209	1.838	1.838	0.000	0.000	0.000	0.000
187	A	2008	LEU	0	-0.025	-0.011	4.702	7.575	7.731	-0.001	-0.007	-0.148	0.000
188	A	2009	LEU	0	0.025	0.021	4.019	-1.518	-1.231	-0.001	-0.020	-0.267	0.000
189	A	2010	LEU	0	-0.044	-0.027	6.555	-3.819	-3.819	0.000	0.000	0.000	0.000
190	A	2011	LEU	0	0.057	0.025	10.386	0.359	0.359	0.000	0.000	0.000	0.000
191	A	2012	PRO	0	-0.010	-0.007	13.062	-1.031	-1.031	0.000	0.000	0.000	0.000
192	A	2013	ALA	0	0.029	0.009	16.004	-0.495	-0.495	0.000	0.000	0.000	0.000
193	A	2014	ALA	0	-0.012	0.008	19.298	-0.159	-0.159	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1822:ASP)