FMO DATABASE

FMODB ID: ZV27N

Calculation Name: 3IM1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IM1

Chain ID: A

ChEMBL ID:

UniProt ID: P32639

Base Structure: X-ray

Registration Date: 2023-09-20

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	325
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4931961.414237
FMO2-HF: Nuclear repulsion	4803768.296451
FMO2-HF: Total energy	-128193.117786
FMO2-MP2: Total energy	-128571.16094

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:1839:GLU)

Summations of interaction energy for fragment #1(A:1839:GLU)

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.
97.369	84.885	37.153	-15.172	-9.497	0.121

Interaction energy analysis for fragmet #1(A:1839:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.835 / q_NPA : -0.890

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	1841	THR	0	0.006	-0.023	1.530	-48.504	-62.565	37.031	-14.335	-8.635	0.111
4	A	1842	GLU	-1	-0.905	-0.954	3.549	20.102	21.227	0.121	-0.586	-0.660	0.009
5	A	1843	ILE	0	-0.033	-0.022	6.199	-2.652	-2.652	0.000	0.000	0.000	0.000
6	A	1844	ILE	0	0.009	0.014	8.858	-3.039	-3.039	0.000	0.000	0.000	0.000
7	A	1845	SER	0	-0.040	-0.031	12.323	-1.177	-1.177	0.000	0.000	0.000	0.000
8	A	1846	THR	0	0.008	-0.002	13.994	-0.564	-0.564	0.000	0.000	0.000	0.000
9	A	1847	LEU	0	-0.046	0.007	13.704	-0.924	-0.924	0.000	0.000	0.000	0.000
10	A	1848	SER	0	0.070	0.013	16.824	-0.478	-0.478	0.000	0.000	0.000	0.000
11	A	1849	ASN	0	-0.083	-0.041	17.820	0.099	0.099	0.000	0.000	0.000	0.000
12	A	1850	GLY	0	0.052	0.042	19.729	0.611	0.611	0.000	0.000	0.000	0.000
13	A	1851	LEU	0	-0.041	-0.035	20.728	-0.317	-0.317	0.000	0.000	0.000	0.000
14	A	1852	ILE	0	-0.003	-0.007	23.555	-0.392	-0.392	0.000	0.000	0.000	0.000
15	A	1853	ALA	0	0.003	0.012	27.247	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	1854	SER	0	-0.034	-0.029	29.258	-0.315	-0.315	0.000	0.000	0.000	0.000
17	A	1855	HIS	0	-0.014	-0.004	32.391	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	1856	TYR	0	-0.074	-0.052	35.129	-0.303	-0.303	0.000	0.000	0.000	0.000
19	A	1857	GLY	0	0.001	0.007	38.313	0.033	0.033	0.000	0.000	0.000	0.000
20	A	1858	VAL	0	-0.025	-0.009	40.007	-0.053	-0.053	0.000	0.000	0.000	0.000
21	A	1859	SER	0	-0.009	-0.019	42.201	-0.255	-0.255	0.000	0.000	0.000	0.000
22	A	1860	PHE	0	0.016	-0.010	45.351	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	1861	PHE	0	0.014	0.017	46.676	-0.087	-0.087	0.000	0.000	0.000	0.000
24	A	1862	THR	0	0.009	-0.029	42.279	-0.104	-0.104	0.000	0.000	0.000	0.000
25	A	1863	ILE	0	0.014	0.014	45.624	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	1864	GLN	0	-0.019	-0.020	47.208	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	1865	SER	0	0.000	0.009	46.599	-0.129	-0.129	0.000	0.000	0.000	0.000
28	A	1866	PHE	0	0.005	-0.004	40.878	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	1867	VAL	0	-0.003	-0.009	46.909	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	1868	SER	0	-0.075	-0.030	50.168	-0.139	-0.139	0.000	0.000	0.000	0.000
31	A	1869	SER	0	-0.065	-0.038	47.585	-0.100	-0.100	0.000	0.000	0.000	0.000
32	A	1870	LEU	0	-0.030	0.000	44.415	0.125	0.125	0.000	0.000	0.000	0.000
33	A	1871	SER	0	-0.001	-0.002	48.569	-0.103	-0.103	0.000	0.000	0.000	0.000
34	A	1872	ASN	0	0.076	0.032	48.852	0.170	0.170	0.000	0.000	0.000	0.000
35	A	1873	THR	0	-0.045	-0.013	49.745	0.079	0.079	0.000	0.000	0.000	0.000
36	A	1874	SER	0	-0.058	-0.016	45.768	0.081	0.081	0.000	0.000	0.000	0.000
37	A	1875	THR	0	0.036	-0.005	43.484	0.123	0.123	0.000	0.000	0.000	0.000
38	A	1876	LEU	0	0.141	0.058	35.926	-0.056	-0.056	0.000	0.000	0.000	0.000
39	A	1877	LYS	1	0.887	0.947	39.653	-7.397	-7.397	0.000	0.000	0.000	0.000
40	A	1878	ASN	0	-0.024	-0.002	40.995	0.050	0.050	0.000	0.000	0.000	0.000
41	A	1879	MET	0	0.042	0.035	40.366	0.037	0.037	0.000	0.000	0.000	0.000
42	A	1880	LEU	0	0.037	0.033	34.773	0.044	0.044	0.000	0.000	0.000	0.000
43	A	1881	TYR	0	-0.067	-0.048	38.648	0.057	0.057	0.000	0.000	0.000	0.000
44	A	1882	VAL	0	0.019	0.010	41.333	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	1883	LEU	0	0.048	0.050	35.709	-0.038	-0.038	0.000	0.000	0.000	0.000
46	A	1884	SER	0	-0.030	-0.025	38.084	0.080	0.080	0.000	0.000	0.000	0.000
47	A	1885	THR	0	-0.083	-0.055	39.208	-0.065	-0.065	0.000	0.000	0.000	0.000
48	A	1886	ALA	0	0.001	0.013	39.652	-0.169	-0.169	0.000	0.000	0.000	0.000
49	A	1887	VAL	0	0.011	0.008	40.726	0.141	0.141	0.000	0.000	0.000	0.000
50	A	1888	GLU	-1	-0.653	-0.785	38.649	7.853	7.853	0.000	0.000	0.000	0.000
51	A	1889	PHE	0	-0.018	-0.013	33.783	0.333	0.333	0.000	0.000	0.000	0.000
52	A	1890	GLU	-1	-0.985	-0.991	37.257	7.837	7.837	0.000	0.000	0.000	0.000
53	A	1891	SER	0	-0.027	-0.010	34.512	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	1892	VAL	0	-0.006	0.010	32.381	0.295	0.295	0.000	0.000	0.000	0.000
55	A	1893	PRO	0	0.014	0.023	32.397	-0.330	-0.330	0.000	0.000	0.000	0.000
56	A	1894	LEU	0	-0.016	-0.013	34.899	0.096	0.096	0.000	0.000	0.000	0.000
57	A	1895	ARG	1	0.734	0.826	29.592	-10.774	-10.774	0.000	0.000	0.000	0.000
58	A	1896	LYS	1	0.917	0.942	36.410	-7.829	-7.829	0.000	0.000	0.000	0.000
59	A	1897	GLY	0	0.042	0.011	36.135	0.070	0.070	0.000	0.000	0.000	0.000
60	A	1898	ASP	-1	-0.709	-0.839	33.629	9.614	9.614	0.000	0.000	0.000	0.000
61	A	1899	ARG	1	0.927	0.950	35.386	-7.389	-7.389	0.000	0.000	0.000	0.000
62	A	1900	ALA	0	0.007	0.003	37.635	-0.066	-0.066	0.000	0.000	0.000	0.000
63	A	1901	LEU	0	0.000	0.000	31.141	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	1902	LEU	0	0.043	0.041	33.501	0.123	0.123	0.000	0.000	0.000	0.000
65	A	1903	VAL	0	-0.005	-0.004	35.478	-0.063	-0.063	0.000	0.000	0.000	0.000
66	A	1904	LYS	1	0.911	0.959	34.431	-8.970	-8.970	0.000	0.000	0.000	0.000
67	A	1905	LEU	0	0.051	0.028	30.089	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	1906	SER	0	-0.023	-0.026	33.591	-0.058	-0.058	0.000	0.000	0.000	0.000
69	A	1907	LYS	1	0.809	0.905	35.974	-8.337	-8.337	0.000	0.000	0.000	0.000
70	A	1908	ARG	1	0.905	0.965	26.629	-11.493	-11.493	0.000	0.000	0.000	0.000
71	A	1909	LEU	0	0.015	0.020	30.965	0.296	0.296	0.000	0.000	0.000	0.000
72	A	1910	PRO	0	0.037	0.040	33.427	-0.299	-0.299	0.000	0.000	0.000	0.000
73	A	1911	LEU	0	0.000	0.006	36.471	-0.400	-0.400	0.000	0.000	0.000	0.000
74	A	1912	ARG	1	0.897	0.940	38.574	-7.281	-7.281	0.000	0.000	0.000	0.000
75	A	1913	PHE	0	0.043	0.021	40.253	-0.109	-0.109	0.000	0.000	0.000	0.000
76	A	1914	PRO	0	-0.020	-0.009	41.916	-0.110	-0.110	0.000	0.000	0.000	0.000
77	A	1915	GLU	-1	-0.845	-0.926	45.728	7.038	7.038	0.000	0.000	0.000	0.000
78	A	1916	HIS	0	0.001	0.010	47.676	-0.089	-0.089	0.000	0.000	0.000	0.000
79	A	1917	THR	0	0.001	0.012	45.547	-0.082	-0.082	0.000	0.000	0.000	0.000
80	A	1918	SER	0	0.026	0.008	46.596	0.117	0.117	0.000	0.000	0.000	0.000
81	A	1919	SER	0	0.052	0.040	42.162	0.077	0.077	0.000	0.000	0.000	0.000
82	A	1920	GLY	0	-0.091	-0.047	41.858	0.178	0.178	0.000	0.000	0.000	0.000
83	A	1921	SER	0	0.013	-0.004	41.866	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	1922	VAL	0	0.087	0.036	37.056	0.117	0.117	0.000	0.000	0.000	0.000
85	A	1923	SER	0	0.013	0.016	37.711	0.166	0.166	0.000	0.000	0.000	0.000
86	A	1924	PHE	0	-0.039	-0.030	38.455	0.144	0.144	0.000	0.000	0.000	0.000
87	A	1925	LYS	1	0.745	0.838	32.534	-9.633	-9.633	0.000	0.000	0.000	0.000
88	A	1926	VAL	0	0.024	0.019	33.934	0.276	0.276	0.000	0.000	0.000	0.000
89	A	1927	PHE	0	0.011	0.001	34.030	0.225	0.225	0.000	0.000	0.000	0.000
90	A	1928	LEU	0	-0.064	-0.028	34.141	0.036	0.036	0.000	0.000	0.000	0.000
91	A	1929	LEU	0	0.001	-0.013	28.907	0.221	0.221	0.000	0.000	0.000	0.000
92	A	1930	LEU	0	0.046	0.028	29.366	0.391	0.391	0.000	0.000	0.000	0.000
93	A	1931	GLN	0	0.016	0.012	30.070	0.198	0.198	0.000	0.000	0.000	0.000
94	A	1932	ALA	0	-0.049	-0.032	27.943	0.187	0.187	0.000	0.000	0.000	0.000
95	A	1933	TYR	0	-0.041	-0.021	23.641	0.524	0.524	0.000	0.000	0.000	0.000
96	A	1934	PHE	0	0.043	0.018	25.554	0.254	0.254	0.000	0.000	0.000	0.000
97	A	1935	SER	0	-0.069	-0.025	27.147	0.040	0.040	0.000	0.000	0.000	0.000
98	A	1936	ARG	1	0.861	0.919	19.193	-15.122	-15.122	0.000	0.000	0.000	0.000
99	A	1937	LEU	0	-0.085	-0.033	22.881	0.300	0.300	0.000	0.000	0.000	0.000
100	A	1938	GLU	-1	-0.863	-0.931	19.350	16.343	16.343	0.000	0.000	0.000	0.000
101	A	1939	LEU	0	-0.049	-0.034	23.077	-1.004	-1.004	0.000	0.000	0.000	0.000
102	A	1940	PRO	0	-0.017	0.001	23.304	0.544	0.544	0.000	0.000	0.000	0.000
103	A	1941	VAL	0	0.104	0.034	20.883	-0.257	-0.257	0.000	0.000	0.000	0.000
104	A	1942	ASP	-1	-0.803	-0.888	23.379	11.227	11.227	0.000	0.000	0.000	0.000
105	A	1943	PHE	0	-0.079	-0.045	26.742	-0.505	-0.505	0.000	0.000	0.000	0.000
106	A	1944	GLN	0	0.004	0.004	20.118	0.223	0.223	0.000	0.000	0.000	0.000
107	A	1945	ASN	0	-0.011	-0.009	24.085	0.483	0.483	0.000	0.000	0.000	0.000
108	A	1946	ASP	-1	-0.723	-0.830	25.703	10.346	10.346	0.000	0.000	0.000	0.000
109	A	1947	LEU	0	-0.013	-0.004	24.416	-0.316	-0.316	0.000	0.000	0.000	0.000
110	A	1948	LYS	1	0.892	0.956	23.661	-12.336	-12.336	0.000	0.000	0.000	0.000
111	A	1949	ASP	-1	-0.847	-0.926	25.965	11.092	11.092	0.000	0.000	0.000	0.000
112	A	1950	ILE	0	-0.064	-0.040	29.427	-0.473	-0.473	0.000	0.000	0.000	0.000
113	A	1951	LEU	0	0.022	0.008	25.327	-0.364	-0.364	0.000	0.000	0.000	0.000
114	A	1952	GLU	-1	-0.814	-0.893	28.719	11.204	11.204	0.000	0.000	0.000	0.000
115	A	1953	LYS	1	0.819	0.906	29.806	-9.660	-9.660	0.000	0.000	0.000	0.000
116	A	1954	VAL	0	0.008	0.003	30.706	-0.354	-0.354	0.000	0.000	0.000	0.000
117	A	1955	VAL	0	0.078	0.056	30.388	-0.318	-0.318	0.000	0.000	0.000	0.000
118	A	1956	PRO	0	0.014	-0.001	33.584	-0.259	-0.259	0.000	0.000	0.000	0.000
119	A	1957	LEU	0	-0.020	0.000	36.506	-0.288	-0.288	0.000	0.000	0.000	0.000
120	A	1958	ILE	0	0.037	0.007	34.307	-0.276	-0.276	0.000	0.000	0.000	0.000
121	A	1959	ASN	0	0.026	0.019	35.791	-0.345	-0.345	0.000	0.000	0.000	0.000
122	A	1960	VAL	0	0.015	0.013	39.006	-0.237	-0.237	0.000	0.000	0.000	0.000
123	A	1961	VAL	0	-0.027	-0.008	40.567	-0.228	-0.228	0.000	0.000	0.000	0.000
124	A	1962	VAL	0	0.030	0.020	39.003	-0.215	-0.215	0.000	0.000	0.000	0.000
125	A	1963	ASP	-1	-0.827	-0.882	42.222	7.558	7.558	0.000	0.000	0.000	0.000
126	A	1964	ILE	0	-0.022	-0.013	44.602	-0.226	-0.226	0.000	0.000	0.000	0.000
127	A	1965	LEU	0	-0.033	-0.005	43.713	-0.201	-0.201	0.000	0.000	0.000	0.000
128	A	1966	SER	0	-0.017	-0.028	45.247	-0.162	-0.162	0.000	0.000	0.000	0.000
129	A	1967	ALA	0	-0.014	-0.001	47.531	-0.142	-0.142	0.000	0.000	0.000	0.000
130	A	1968	ASN	0	-0.107	-0.062	50.100	-0.284	-0.284	0.000	0.000	0.000	0.000
131	A	1969	GLY	0	0.022	0.022	50.941	-0.113	-0.113	0.000	0.000	0.000	0.000
132	A	1970	TYR	0	-0.035	-0.028	48.841	-0.055	-0.055	0.000	0.000	0.000	0.000
133	A	1971	LEU	0	0.034	0.017	46.266	0.126	0.126	0.000	0.000	0.000	0.000
134	A	1972	ASN	0	-0.023	-0.018	44.925	0.112	0.112	0.000	0.000	0.000	0.000
135	A	1973	ALA	0	0.032	0.004	43.574	0.159	0.159	0.000	0.000	0.000	0.000
136	A	1974	THR	0	0.016	-0.016	40.993	0.191	0.191	0.000	0.000	0.000	0.000
137	A	1975	THR	0	-0.007	0.009	39.411	0.126	0.126	0.000	0.000	0.000	0.000
138	A	1976	ALA	0	-0.011	-0.017	38.539	0.200	0.200	0.000	0.000	0.000	0.000
139	A	1977	MET	0	-0.058	-0.010	36.933	0.189	0.189	0.000	0.000	0.000	0.000
140	A	1978	ASP	-1	-0.815	-0.908	35.010	8.868	8.868	0.000	0.000	0.000	0.000
141	A	1979	LEU	0	-0.040	-0.035	33.526	0.302	0.302	0.000	0.000	0.000	0.000
142	A	1980	ALA	0	-0.026	-0.019	32.898	0.288	0.288	0.000	0.000	0.000	0.000
143	A	1981	GLN	0	0.000	-0.008	30.411	0.467	0.467	0.000	0.000	0.000	0.000
144	A	1982	MET	0	-0.040	0.004	28.794	0.285	0.285	0.000	0.000	0.000	0.000
145	A	1983	LEU	0	-0.083	-0.051	28.125	0.451	0.451	0.000	0.000	0.000	0.000
146	A	1984	ILE	0	0.000	0.031	26.062	0.389	0.389	0.000	0.000	0.000	0.000
147	A	1985	GLN	0	0.040	0.022	22.851	1.092	1.092	0.000	0.000	0.000	0.000
148	A	1986	GLY	0	-0.032	-0.001	23.502	0.555	0.555	0.000	0.000	0.000	0.000
149	A	1987	VAL	0	0.016	0.014	24.167	0.429	0.429	0.000	0.000	0.000	0.000
150	A	1988	TRP	0	-0.047	-0.068	26.720	-0.625	-0.625	0.000	0.000	0.000	0.000
151	A	1989	ASP	-1	-0.797	-0.921	30.175	9.448	9.448	0.000	0.000	0.000	0.000
152	A	1990	VAL	0	-0.076	-0.031	32.909	-0.083	-0.083	0.000	0.000	0.000	0.000
153	A	1991	ASP	-1	-0.839	-0.882	26.339	12.175	12.175	0.000	0.000	0.000	0.000
154	A	1992	ASN	0	0.006	-0.001	26.296	-0.043	-0.043	0.000	0.000	0.000	0.000
155	A	1993	PRO	0	0.075	0.040	26.180	0.529	0.529	0.000	0.000	0.000	0.000
156	A	1994	LEU	0	0.044	0.020	22.863	0.472	0.472	0.000	0.000	0.000	0.000
157	A	1995	ARG	1	0.743	0.845	21.594	-12.343	-12.343	0.000	0.000	0.000	0.000
158	A	1996	GLN	0	-0.045	-0.028	21.471	0.287	0.287	0.000	0.000	0.000	0.000
159	A	1997	ILE	0	-0.011	0.022	17.484	0.543	0.543	0.000	0.000	0.000	0.000
160	A	1998	PRO	0	0.019	-0.001	14.198	0.259	0.259	0.000	0.000	0.000	0.000
161	A	1999	HIS	0	-0.003	-0.008	10.506	-0.252	-0.252	0.000	0.000	0.000	0.000
162	A	2000	PHE	0	0.053	0.043	14.564	-0.167	-0.167	0.000	0.000	0.000	0.000
163	A	2001	ASN	0	-0.040	-0.028	15.623	-1.774	-1.774	0.000	0.000	0.000	0.000
164	A	2002	ASN	0	0.033	-0.008	18.688	-0.339	-0.339	0.000	0.000	0.000	0.000
165	A	2003	LYS	1	0.773	0.883	18.721	-13.614	-13.614	0.000	0.000	0.000	0.000
166	A	2004	ILE	0	0.052	0.032	15.770	-0.342	-0.342	0.000	0.000	0.000	0.000
167	A	2005	LEU	0	-0.011	0.004	20.280	-0.656	-0.656	0.000	0.000	0.000	0.000
168	A	2006	GLU	-1	-0.931	-0.950	23.413	12.121	12.121	0.000	0.000	0.000	0.000
169	A	2007	LYS	1	0.835	0.899	18.102	-16.133	-16.133	0.000	0.000	0.000	0.000
170	A	2008	CYS	0	-0.041	-0.003	22.702	-0.150	-0.150	0.000	0.000	0.000	0.000
171	A	2009	LYS	1	0.869	0.932	25.434	-10.342	-10.342	0.000	0.000	0.000	0.000
172	A	2010	GLU	-1	-0.912	-0.961	25.338	11.811	11.811	0.000	0.000	0.000	0.000
173	A	2011	ILE	0	-0.023	-0.005	26.198	-0.354	-0.354	0.000	0.000	0.000	0.000
174	A	2012	ASN	0	-0.121	-0.061	29.726	-0.263	-0.263	0.000	0.000	0.000	0.000
175	A	2013	VAL	0	0.046	0.040	25.253	-0.185	-0.185	0.000	0.000	0.000	0.000
176	A	2014	GLU	-1	-0.945	-0.982	27.855	9.964	9.964	0.000	0.000	0.000	0.000
177	A	2015	THR	0	-0.018	-0.017	28.763	0.115	0.115	0.000	0.000	0.000	0.000
178	A	2016	VAL	0	0.003	-0.018	23.484	0.329	0.329	0.000	0.000	0.000	0.000
179	A	2017	TYR	0	-0.042	-0.047	25.508	0.200	0.200	0.000	0.000	0.000	0.000
180	A	2018	ASP	-1	-0.789	-0.871	27.970	10.489	10.489	0.000	0.000	0.000	0.000
181	A	2019	ILE	0	-0.029	-0.021	21.340	0.127	0.127	0.000	0.000	0.000	0.000
182	A	2020	MET	0	-0.031	-0.016	22.346	0.609	0.609	0.000	0.000	0.000	0.000
183	A	2021	ALA	0	-0.040	-0.015	25.573	-0.258	-0.258	0.000	0.000	0.000	0.000
184	A	2022	LEU	0	-0.076	-0.020	24.397	-0.285	-0.285	0.000	0.000	0.000	0.000
185	A	2023	GLU	-1	-0.898	-0.941	27.174	10.737	10.737	0.000	0.000	0.000	0.000
186	A	2024	ASP	-1	-0.835	-0.915	23.435	13.712	13.712	0.000	0.000	0.000	0.000
187	A	2025	GLU	-1	-0.941	-0.978	22.847	12.126	12.126	0.000	0.000	0.000	0.000
188	A	2026	GLU	-1	-0.936	-0.969	23.235	11.252	11.252	0.000	0.000	0.000	0.000
189	A	2027	ARG	1	0.751	0.841	19.051	-14.526	-14.526	0.000	0.000	0.000	0.000
190	A	2028	ASP	-1	-0.851	-0.914	18.640	16.944	16.944	0.000	0.000	0.000	0.000
191	A	2029	GLU	-1	-0.914	-0.942	18.456	15.663	15.663	0.000	0.000	0.000	0.000
192	A	2030	ILE	0	0.004	0.000	19.604	0.476	0.476	0.000	0.000	0.000	0.000
193	A	2031	LEU	0	-0.038	-0.009	16.100	0.707	0.707	0.000	0.000	0.000	0.000
194	A	2032	THR	0	-0.002	0.002	14.747	0.895	0.895	0.000	0.000	0.000	0.000
195	A	2033	LEU	0	-0.060	-0.025	11.253	0.339	0.339	0.000	0.000	0.000	0.000
196	A	2034	THR	0	0.011	-0.006	5.808	-0.712	-0.712	0.000	0.000	0.000	0.000
197	A	2035	ASP	-1	-0.845	-0.930	7.458	30.701	30.701	0.000	0.000	0.000	0.000
198	A	2036	SER	0	-0.051	-0.048	3.720	-7.119	-6.667	0.001	-0.251	-0.202	0.001
199	A	2037	GLN	0	-0.031	-0.010	6.902	-2.286	-2.286	0.000	0.000	0.000	0.000
200	A	2038	LEU	0	0.034	0.019	9.504	-2.703	-2.703	0.000	0.000	0.000	0.000
201	A	2039	ALA	0	-0.005	0.001	10.266	-2.112	-2.112	0.000	0.000	0.000	0.000
202	A	2040	GLN	0	-0.021	-0.013	9.014	-3.102	-3.102	0.000	0.000	0.000	0.000
203	A	2041	VAL	0	0.011	0.006	13.027	-1.615	-1.615	0.000	0.000	0.000	0.000
204	A	2042	ALA	0	0.014	0.005	15.096	-1.330	-1.330	0.000	0.000	0.000	0.000
205	A	2043	ALA	0	-0.001	0.003	15.631	-1.064	-1.064	0.000	0.000	0.000	0.000
206	A	2044	PHE	0	-0.010	-0.001	17.348	-0.938	-0.938	0.000	0.000	0.000	0.000
207	A	2045	VAL	0	-0.001	-0.018	19.376	-0.826	-0.826	0.000	0.000	0.000	0.000
208	A	2046	ASN	0	-0.035	-0.013	20.233	-0.586	-0.586	0.000	0.000	0.000	0.000
209	A	2047	ASN	0	-0.017	-0.017	22.310	-0.453	-0.453	0.000	0.000	0.000	0.000
210	A	2048	TYR	0	-0.033	-0.013	23.834	-0.354	-0.354	0.000	0.000	0.000	0.000
211	A	2049	PRO	0	-0.038	-0.010	25.436	-0.283	-0.283	0.000	0.000	0.000	0.000
212	A	2050	ASN	0	0.075	0.048	29.217	-0.144	-0.144	0.000	0.000	0.000	0.000
213	A	2051	VAL	0	-0.037	-0.010	31.763	-0.085	-0.085	0.000	0.000	0.000	0.000
214	A	2052	GLU	-1	-0.832	-0.902	35.308	8.447	8.447	0.000	0.000	0.000	0.000
215	A	2053	LEU	0	-0.019	0.000	38.807	-0.078	-0.078	0.000	0.000	0.000	0.000
216	A	2054	THR	0	-0.006	-0.003	42.003	-0.188	-0.188	0.000	0.000	0.000	0.000
217	A	2055	TYR	0	-0.024	-0.026	45.671	0.038	0.038	0.000	0.000	0.000	0.000
218	A	2056	SER	0	0.017	0.010	48.801	-0.044	-0.044	0.000	0.000	0.000	0.000
219	A	2057	LEU	0	-0.017	-0.002	52.488	0.008	0.008	0.000	0.000	0.000	0.000
220	A	2058	ASN	0	-0.014	-0.014	55.082	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	2059	ASN	0	0.017	0.005	57.407	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	2060	SER	0	0.037	0.003	58.173	-0.073	-0.073	0.000	0.000	0.000	0.000
223	A	2061	ASP	-1	-0.862	-0.902	59.870	5.199	5.199	0.000	0.000	0.000	0.000
224	A	2062	SER	0	-0.104	-0.053	63.427	-0.134	-0.134	0.000	0.000	0.000	0.000
225	A	2063	LEU	0	0.027	0.029	59.628	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	2064	ILE	0	0.002	-0.010	63.448	-0.084	-0.084	0.000	0.000	0.000	0.000
227	A	2065	SER	0	-0.014	-0.036	64.040	0.048	0.048	0.000	0.000	0.000	0.000
228	A	2066	GLY	0	0.006	0.006	63.619	-0.079	-0.079	0.000	0.000	0.000	0.000
229	A	2067	VAL	0	-0.043	-0.010	63.261	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	2068	LYS	1	0.822	0.916	59.391	-5.206	-5.206	0.000	0.000	0.000	0.000
231	A	2069	GLN	0	-0.021	-0.004	57.636	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	2070	LYS	1	0.809	0.891	55.045	-5.635	-5.635	0.000	0.000	0.000	0.000
233	A	2071	ILE	0	0.005	-0.005	50.982	-0.082	-0.082	0.000	0.000	0.000	0.000
234	A	2072	THR	0	0.038	0.032	49.399	0.084	0.084	0.000	0.000	0.000	0.000
235	A	2073	ILE	0	-0.007	-0.004	44.343	-0.030	-0.030	0.000	0.000	0.000	0.000
236	A	2074	GLN	0	-0.039	-0.034	43.651	0.025	0.025	0.000	0.000	0.000	0.000
237	A	2075	LEU	0	-0.011	-0.010	38.600	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	2076	THR	0	0.016	0.012	38.728	-0.061	-0.061	0.000	0.000	0.000	0.000
239	A	2077	ARG	1	0.762	0.839	30.503	-10.049	-10.049	0.000	0.000	0.000	0.000
240	A	2078	ASP	-1	-0.929	-0.964	32.208	9.319	9.319	0.000	0.000	0.000	0.000
241	A	2079	VAL	0	0.005	0.005	30.771	-0.089	-0.089	0.000	0.000	0.000	0.000
242	A	2080	GLU	-1	-0.902	-0.959	32.480	9.063	9.063	0.000	0.000	0.000	0.000
243	A	2081	PRO	0	-0.067	-0.005	29.489	0.311	0.311	0.000	0.000	0.000	0.000
244	A	2082	GLU	-1	-0.831	-0.906	23.504	13.576	13.576	0.000	0.000	0.000	0.000
245	A	2083	ASN	0	-0.099	-0.069	24.439	-0.034	-0.034	0.000	0.000	0.000	0.000
246	A	2084	LEU	0	-0.013	-0.007	28.444	-0.169	-0.169	0.000	0.000	0.000	0.000
247	A	2085	GLN	0	-0.040	-0.030	23.649	-0.650	-0.650	0.000	0.000	0.000	0.000
248	A	2086	VAL	0	-0.041	-0.018	24.166	0.191	0.191	0.000	0.000	0.000	0.000
249	A	2087	THR	0	-0.006	0.009	18.364	0.421	0.421	0.000	0.000	0.000	0.000
250	A	2088	SER	0	-0.003	-0.022	20.102	-0.379	-0.379	0.000	0.000	0.000	0.000
251	A	2089	GLU	-1	-0.792	-0.878	15.793	19.203	19.203	0.000	0.000	0.000	0.000
252	A	2090	LYS	1	0.813	0.897	16.765	-18.023	-18.023	0.000	0.000	0.000	0.000
253	A	2091	TYR	0	-0.004	-0.002	20.452	-0.547	-0.547	0.000	0.000	0.000	0.000
254	A	2092	PRO	0	-0.025	-0.004	20.684	0.215	0.215	0.000	0.000	0.000	0.000
255	A	2093	PHE	0	-0.059	-0.035	21.798	0.107	0.107	0.000	0.000	0.000	0.000
256	A	2094	ASP	-1	-0.844	-0.906	23.874	13.362	13.362	0.000	0.000	0.000	0.000
257	A	2095	LYS	1	0.773	0.859	25.322	-11.287	-11.287	0.000	0.000	0.000	0.000
258	A	2096	LEU	0	0.024	0.029	26.747	0.184	0.184	0.000	0.000	0.000	0.000
259	A	2097	GLU	-1	-0.743	-0.837	28.732	10.160	10.160	0.000	0.000	0.000	0.000
260	A	2098	SER	0	-0.072	-0.044	30.327	-0.404	-0.404	0.000	0.000	0.000	0.000
261	A	2099	TRP	0	0.027	-0.016	32.320	0.011	0.011	0.000	0.000	0.000	0.000
262	A	2100	TRP	0	0.005	-0.007	35.725	-0.188	-0.188	0.000	0.000	0.000	0.000
263	A	2101	LEU	0	0.032	0.019	39.974	0.011	0.011	0.000	0.000	0.000	0.000
264	A	2102	VAL	0	-0.028	-0.022	42.383	-0.122	-0.122	0.000	0.000	0.000	0.000
265	A	2103	LEU	0	0.008	0.014	45.078	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	2104	GLY	0	0.025	0.002	48.570	-0.051	-0.051	0.000	0.000	0.000	0.000
267	A	2105	GLU	-1	-0.781	-0.854	50.463	5.666	5.666	0.000	0.000	0.000	0.000
268	A	2106	VAL	0	0.074	0.035	48.326	-0.060	-0.060	0.000	0.000	0.000	0.000
269	A	2107	SER	0	-0.064	-0.032	50.935	0.016	0.016	0.000	0.000	0.000	0.000
270	A	2108	LYS	1	0.789	0.871	54.368	-5.704	-5.704	0.000	0.000	0.000	0.000
271	A	2109	LYS	1	0.910	0.965	50.680	-6.271	-6.271	0.000	0.000	0.000	0.000
272	A	2110	GLU	-1	-0.823	-0.885	51.192	5.812	5.812	0.000	0.000	0.000	0.000
273	A	2111	LEU	0	-0.027	-0.011	46.198	0.065	0.065	0.000	0.000	0.000	0.000
274	A	2112	TYR	0	-0.024	-0.038	50.465	-0.110	-0.110	0.000	0.000	0.000	0.000
275	A	2113	ALA	0	-0.003	-0.005	50.143	-0.086	-0.086	0.000	0.000	0.000	0.000
276	A	2114	ILE	0	0.001	0.002	43.076	0.101	0.101	0.000	0.000	0.000	0.000
277	A	2115	LYS	1	0.848	0.919	44.373	-7.022	-7.022	0.000	0.000	0.000	0.000
278	A	2116	LYS	1	0.839	0.911	38.687	-7.991	-7.991	0.000	0.000	0.000	0.000
279	A	2117	VAL	0	-0.041	-0.019	38.432	-0.157	-0.157	0.000	0.000	0.000	0.000
280	A	2118	THR	0	0.041	0.019	34.840	0.181	0.181	0.000	0.000	0.000	0.000
281	A	2119	LEU	0	-0.003	0.014	34.924	-0.229	-0.229	0.000	0.000	0.000	0.000
282	A	2120	ASN	0	0.018	0.000	33.834	0.031	0.031	0.000	0.000	0.000	0.000
283	A	2121	LYS	1	0.894	0.963	34.491	-8.238	-8.238	0.000	0.000	0.000	0.000
284	A	2122	GLU	-1	-0.803	-0.893	35.607	8.887	8.887	0.000	0.000	0.000	0.000
285	A	2123	THR	0	-0.020	-0.007	36.529	-0.148	-0.148	0.000	0.000	0.000	0.000
286	A	2124	GLN	0	-0.062	-0.049	37.198	0.047	0.047	0.000	0.000	0.000	0.000
287	A	2125	GLN	0	-0.008	-0.002	41.855	-0.146	-0.146	0.000	0.000	0.000	0.000
288	A	2126	TYR	0	0.013	-0.003	40.246	-0.013	-0.013	0.000	0.000	0.000	0.000
289	A	2127	GLU	-1	-0.839	-0.917	46.572	5.972	5.972	0.000	0.000	0.000	0.000
290	A	2128	LEU	0	-0.038	-0.010	46.527	0.100	0.100	0.000	0.000	0.000	0.000
291	A	2129	GLU	-1	-0.825	-0.913	50.477	5.601	5.601	0.000	0.000	0.000	0.000
292	A	2130	PHE	0	-0.005	0.001	53.130	0.080	0.080	0.000	0.000	0.000	0.000
293	A	2131	ASP	-1	-0.797	-0.909	55.293	5.263	5.263	0.000	0.000	0.000	0.000
294	A	2132	THR	0	-0.060	-0.017	58.470	0.074	0.074	0.000	0.000	0.000	0.000
295	A	2133	PRO	0	0.055	0.033	58.167	-0.104	-0.104	0.000	0.000	0.000	0.000
296	A	2134	THR	0	0.023	0.014	60.830	-0.044	-0.044	0.000	0.000	0.000	0.000
297	A	2135	SER	0	0.007	-0.014	63.537	0.037	0.037	0.000	0.000	0.000	0.000
298	A	2136	GLY	0	-0.024	0.001	65.208	-0.023	-0.023	0.000	0.000	0.000	0.000
299	A	2137	LYS	1	0.819	0.891	60.436	-5.283	-5.283	0.000	0.000	0.000	0.000
300	A	2138	HIS	1	0.785	0.872	57.535	-5.454	-5.454	0.000	0.000	0.000	0.000
301	A	2139	ASN	0	-0.058	-0.041	54.198	0.061	0.061	0.000	0.000	0.000	0.000
302	A	2140	LEU	0	-0.024	-0.007	52.327	0.016	0.016	0.000	0.000	0.000	0.000
303	A	2141	THR	0	0.013	-0.003	45.976	-0.045	-0.045	0.000	0.000	0.000	0.000
304	A	2142	ILE	0	-0.015	-0.004	44.504	-0.056	-0.056	0.000	0.000	0.000	0.000
305	A	2143	TRP	0	0.001	-0.019	41.541	-0.048	-0.048	0.000	0.000	0.000	0.000
306	A	2144	CYS	0	-0.045	-0.025	37.460	-0.122	-0.122	0.000	0.000	0.000	0.000
307	A	2145	VAL	0	0.017	0.019	36.274	0.108	0.108	0.000	0.000	0.000	0.000
308	A	2146	CYS	0	0.016	0.038	31.318	0.034	0.034	0.000	0.000	0.000	0.000
309	A	2147	ASP	-1	-0.796	-0.887	32.149	10.045	10.045	0.000	0.000	0.000	0.000
310	A	2148	SER	0	-0.036	-0.064	27.838	0.200	0.200	0.000	0.000	0.000	0.000
311	A	2149	TYR	0	0.012	-0.012	23.575	0.593	0.593	0.000	0.000	0.000	0.000
312	A	2150	LEU	0	0.015	0.013	27.559	-0.393	-0.393	0.000	0.000	0.000	0.000
313	A	2151	ASP	-1	-0.903	-0.957	28.904	10.700	10.700	0.000	0.000	0.000	0.000
314	A	2152	ALA	0	0.058	0.047	29.840	-0.035	-0.035	0.000	0.000	0.000	0.000
315	A	2153	ASP	-1	-0.863	-0.909	31.894	9.249	9.249	0.000	0.000	0.000	0.000
316	A	2154	LYS	1	0.819	0.893	34.894	-9.101	-9.101	0.000	0.000	0.000	0.000
317	A	2155	GLU	-1	-0.880	-0.953	38.752	7.182	7.182	0.000	0.000	0.000	0.000
318	A	2156	LEU	0	-0.007	0.000	42.503	-0.031	-0.031	0.000	0.000	0.000	0.000
319	A	2157	SER	0	0.025	0.024	45.932	-0.125	-0.125	0.000	0.000	0.000	0.000
320	A	2158	PHE	0	-0.024	-0.013	49.047	-0.086	-0.086	0.000	0.000	0.000	0.000
321	A	2159	GLU	-1	-0.768	-0.850	52.638	5.390	5.390	0.000	0.000	0.000	0.000
322	A	2160	ILE	0	-0.009	0.002	56.354	-0.027	-0.027	0.000	0.000	0.000	0.000
323	A	2161	ASN	0	-0.025	-0.042	58.879	-0.102	-0.102	0.000	0.000	0.000	0.000
324	A	2162	VAL	0	-0.004	0.024	61.464	-0.054	-0.054	0.000	0.000	0.000	0.000
325	A	2163	LYS	1	0.873	0.939	64.044	-5.037	-5.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1839:GLU)