FMO DATABASE

FMODB ID: 6Y3ZZ

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:

Apendix: None

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	325
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4909778.24855
FMO2-HF: Nuclear repulsion	4781585.954823
FMO2-HF: Total energy	-128192.293728
FMO2-MP2: Total energy	-128570.369797

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.
102.484	91.966	32.438	-12.907	-9.013	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 : -0.851 / q_NPA : -0.905

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	0.005	-0.021	1.541	-43.167	-55.128	32.318	-12.104	-8.253	0.112
4	A	1842	GLU	-1	-0.922	-0.957	3.567	19.488	20.529	0.119	-0.607	-0.553	0.008
5	A	1843	ILE	0	-0.053	-0.035	6.639	-1.257	-1.257	0.000	0.000	0.000	0.000
6	A	1844	ILE	0	0.027	0.012	9.061	-2.470	-2.470	0.000	0.000	0.000	0.000
7	A	1845	SER	0	-0.035	-0.027	12.501	-0.656	-0.656	0.000	0.000	0.000	0.000
8	A	1846	THR	0	-0.017	-0.012	14.477	-0.650	-0.650	0.000	0.000	0.000	0.000
9	A	1847	LEU	0	-0.034	0.018	13.907	-0.784	-0.784	0.000	0.000	0.000	0.000
10	A	1848	SER	0	0.085	0.017	16.917	-0.567	-0.567	0.000	0.000	0.000	0.000
11	A	1849	ASN	0	-0.087	-0.032	17.765	-0.076	-0.076	0.000	0.000	0.000	0.000
12	A	1850	GLY	0	0.068	0.049	19.850	0.510	0.510	0.000	0.000	0.000	0.000
13	A	1851	LEU	0	-0.027	-0.026	21.080	-0.371	-0.371	0.000	0.000	0.000	0.000
14	A	1852	ILE	0	-0.002	-0.004	23.942	-0.308	-0.308	0.000	0.000	0.000	0.000
15	A	1853	ALA	0	-0.010	0.010	27.668	-0.060	-0.060	0.000	0.000	0.000	0.000
16	A	1854	SER	0	-0.026	-0.020	29.764	-0.305	-0.305	0.000	0.000	0.000	0.000
17	A	1855	HIS	0	-0.014	-0.006	32.869	0.033	0.033	0.000	0.000	0.000	0.000
18	A	1856	TYR	0	-0.070	-0.052	35.542	-0.287	-0.287	0.000	0.000	0.000	0.000
19	A	1857	GLY	0	-0.001	0.010	38.819	0.062	0.062	0.000	0.000	0.000	0.000
20	A	1858	VAL	0	-0.017	-0.011	40.258	-0.069	-0.069	0.000	0.000	0.000	0.000
21	A	1859	SER	0	-0.004	-0.011	42.489	-0.250	-0.250	0.000	0.000	0.000	0.000
22	A	1860	PHE	0	0.015	-0.010	45.731	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	1861	PHE	0	0.012	0.012	47.243	-0.083	-0.083	0.000	0.000	0.000	0.000
24	A	1862	THR	0	0.008	-0.032	42.751	-0.115	-0.115	0.000	0.000	0.000	0.000
25	A	1863	ILE	0	0.010	0.014	46.077	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	1864	GLN	0	-0.030	-0.025	47.566	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	1865	SER	0	0.004	0.009	47.282	-0.117	-0.117	0.000	0.000	0.000	0.000
28	A	1866	PHE	0	0.011	-0.006	41.083	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	1867	VAL	0	-0.010	-0.011	47.107	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	1868	SER	0	-0.060	-0.022	50.269	-0.118	-0.118	0.000	0.000	0.000	0.000
31	A	1869	SER	0	-0.069	-0.033	47.594	-0.081	-0.081	0.000	0.000	0.000	0.000
32	A	1870	LEU	0	-0.039	0.000	44.515	0.057	0.057	0.000	0.000	0.000	0.000
33	A	1871	SER	0	0.028	0.013	48.685	-0.110	-0.110	0.000	0.000	0.000	0.000
34	A	1872	ASN	0	0.042	0.008	49.220	0.164	0.164	0.000	0.000	0.000	0.000
35	A	1873	THR	0	-0.036	-0.017	50.095	0.052	0.052	0.000	0.000	0.000	0.000
36	A	1874	SER	0	-0.076	-0.015	45.739	0.088	0.088	0.000	0.000	0.000	0.000
37	A	1875	THR	0	0.058	-0.004	43.781	0.120	0.120	0.000	0.000	0.000	0.000
38	A	1876	LEU	0	0.134	0.058	36.139	-0.058	-0.058	0.000	0.000	0.000	0.000
39	A	1877	LYS	1	0.909	0.962	39.690	-7.341	-7.341	0.000	0.000	0.000	0.000
40	A	1878	ASN	0	-0.035	-0.004	40.963	0.021	0.021	0.000	0.000	0.000	0.000
41	A	1879	MET	0	0.031	0.027	40.564	0.033	0.033	0.000	0.000	0.000	0.000
42	A	1880	LEU	0	0.033	0.037	34.905	0.032	0.032	0.000	0.000	0.000	0.000
43	A	1881	TYR	0	-0.044	-0.043	38.749	0.027	0.027	0.000	0.000	0.000	0.000
44	A	1882	VAL	0	0.022	0.011	41.385	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	1883	LEU	0	0.041	0.043	35.794	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	1884	SER	0	-0.032	-0.026	38.231	-0.059	-0.059	0.000	0.000	0.000	0.000
47	A	1885	THR	0	-0.097	-0.061	39.344	-0.053	-0.053	0.000	0.000	0.000	0.000
48	A	1886	ALA	0	0.001	0.016	40.046	-0.174	-0.174	0.000	0.000	0.000	0.000
49	A	1887	VAL	0	0.028	0.014	41.351	0.118	0.118	0.000	0.000	0.000	0.000
50	A	1888	GLU	-1	-0.667	-0.799	38.967	7.777	7.777	0.000	0.000	0.000	0.000
51	A	1889	PHE	0	-0.018	-0.017	34.323	0.290	0.290	0.000	0.000	0.000	0.000
52	A	1890	GLU	-1	-0.981	-0.982	38.030	7.695	7.695	0.000	0.000	0.000	0.000
53	A	1891	SER	0	-0.033	-0.017	35.241	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	1892	VAL	0	-0.019	0.000	33.126	0.281	0.281	0.000	0.000	0.000	0.000
55	A	1893	PRO	0	0.018	0.025	32.682	-0.333	-0.333	0.000	0.000	0.000	0.000
56	A	1894	LEU	0	0.002	0.004	35.116	0.138	0.138	0.000	0.000	0.000	0.000
57	A	1895	ARG	1	0.781	0.856	29.891	-10.700	-10.700	0.000	0.000	0.000	0.000
58	A	1896	LYS	1	0.943	0.950	36.829	-7.759	-7.759	0.000	0.000	0.000	0.000
59	A	1897	GLY	0	0.011	0.005	36.716	0.168	0.168	0.000	0.000	0.000	0.000
60	A	1898	ASP	-1	-0.705	-0.842	34.124	9.567	9.567	0.000	0.000	0.000	0.000
61	A	1899	ARG	1	0.920	0.949	36.040	-7.308	-7.308	0.000	0.000	0.000	0.000
62	A	1900	ALA	0	-0.002	-0.009	38.280	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	1901	LEU	0	0.018	0.011	31.686	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	1902	LEU	0	0.051	0.035	33.702	0.120	0.120	0.000	0.000	0.000	0.000
65	A	1903	VAL	0	-0.014	-0.005	35.747	-0.052	-0.052	0.000	0.000	0.000	0.000
66	A	1904	LYS	1	0.921	0.964	34.311	-8.848	-8.848	0.000	0.000	0.000	0.000
67	A	1905	LEU	0	0.029	0.016	30.223	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	1906	SER	0	-0.024	-0.031	33.767	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	1907	LYS	1	0.850	0.926	36.102	-8.118	-8.118	0.000	0.000	0.000	0.000
70	A	1908	ARG	1	0.941	0.981	26.846	-11.224	-11.224	0.000	0.000	0.000	0.000
71	A	1909	LEU	0	0.001	0.021	31.053	0.263	0.263	0.000	0.000	0.000	0.000
72	A	1910	PRO	0	0.033	0.033	33.723	-0.306	-0.306	0.000	0.000	0.000	0.000
73	A	1911	LEU	0	-0.005	0.012	36.757	-0.405	-0.405	0.000	0.000	0.000	0.000
74	A	1912	ARG	1	0.940	0.964	38.799	-7.339	-7.339	0.000	0.000	0.000	0.000
75	A	1913	PHE	0	0.030	0.009	40.800	-0.070	-0.070	0.000	0.000	0.000	0.000
76	A	1914	PRO	0	-0.002	-0.001	42.405	-0.108	-0.108	0.000	0.000	0.000	0.000
77	A	1915	GLU	-1	-0.908	-0.961	46.150	6.804	6.804	0.000	0.000	0.000	0.000
78	A	1916	HIS	0	-0.009	0.004	48.036	-0.096	-0.096	0.000	0.000	0.000	0.000
79	A	1917	THR	0	-0.006	0.010	46.292	-0.095	-0.095	0.000	0.000	0.000	0.000
80	A	1918	SER	0	-0.001	-0.002	46.838	0.158	0.158	0.000	0.000	0.000	0.000
81	A	1919	SER	0	0.066	0.027	42.307	0.049	0.049	0.000	0.000	0.000	0.000
82	A	1920	GLY	0	-0.104	-0.053	42.037	0.190	0.190	0.000	0.000	0.000	0.000
83	A	1921	SER	0	0.026	0.023	42.852	0.049	0.049	0.000	0.000	0.000	0.000
84	A	1922	VAL	0	0.086	0.029	37.440	0.097	0.097	0.000	0.000	0.000	0.000
85	A	1923	SER	0	0.053	0.034	38.232	0.176	0.176	0.000	0.000	0.000	0.000
86	A	1924	PHE	0	-0.036	-0.025	38.984	0.157	0.157	0.000	0.000	0.000	0.000
87	A	1925	LYS	1	0.771	0.850	32.789	-9.555	-9.555	0.000	0.000	0.000	0.000
88	A	1926	VAL	0	0.026	0.018	34.294	0.315	0.315	0.000	0.000	0.000	0.000
89	A	1927	PHE	0	-0.017	-0.007	34.331	0.211	0.211	0.000	0.000	0.000	0.000
90	A	1928	LEU	0	-0.062	-0.037	34.458	0.119	0.119	0.000	0.000	0.000	0.000
91	A	1929	LEU	0	0.007	-0.005	29.246	0.223	0.223	0.000	0.000	0.000	0.000
92	A	1930	LEU	0	0.043	0.030	29.656	0.395	0.395	0.000	0.000	0.000	0.000
93	A	1931	GLN	0	0.022	0.009	30.260	0.219	0.219	0.000	0.000	0.000	0.000
94	A	1932	ALA	0	-0.052	-0.029	28.156	0.188	0.188	0.000	0.000	0.000	0.000
95	A	1933	TYR	0	-0.040	-0.023	23.926	0.558	0.558	0.000	0.000	0.000	0.000
96	A	1934	PHE	0	0.028	0.006	25.741	0.272	0.272	0.000	0.000	0.000	0.000
97	A	1935	SER	0	-0.058	-0.026	27.144	0.089	0.089	0.000	0.000	0.000	0.000
98	A	1936	ARG	1	0.875	0.950	20.537	-14.413	-14.413	0.000	0.000	0.000	0.000
99	A	1937	LEU	0	-0.091	-0.036	23.252	0.207	0.207	0.000	0.000	0.000	0.000
100	A	1938	GLU	-1	-0.882	-0.936	19.618	16.323	16.323	0.000	0.000	0.000	0.000
101	A	1939	LEU	0	-0.056	-0.030	23.094	-0.902	-0.902	0.000	0.000	0.000	0.000
102	A	1940	PRO	0	-0.008	0.003	23.333	0.544	0.544	0.000	0.000	0.000	0.000
103	A	1941	VAL	0	0.084	0.022	21.385	-0.187	-0.187	0.000	0.000	0.000	0.000
104	A	1942	ASP	-1	-0.855	-0.926	23.869	11.087	11.087	0.000	0.000	0.000	0.000
105	A	1943	PHE	0	-0.058	-0.037	27.347	-0.356	-0.356	0.000	0.000	0.000	0.000
106	A	1944	GLN	0	-0.004	0.001	20.145	0.154	0.154	0.000	0.000	0.000	0.000
107	A	1945	ASN	0	0.005	0.000	24.056	0.476	0.476	0.000	0.000	0.000	0.000
108	A	1946	ASP	-1	-0.722	-0.825	25.849	10.286	10.286	0.000	0.000	0.000	0.000
109	A	1947	LEU	0	-0.018	-0.006	24.938	-0.327	-0.327	0.000	0.000	0.000	0.000
110	A	1948	LYS	1	0.932	0.987	23.094	-13.412	-13.412	0.000	0.000	0.000	0.000
111	A	1949	ASP	-1	-0.893	-0.953	26.257	10.888	10.888	0.000	0.000	0.000	0.000
112	A	1950	ILE	0	-0.095	-0.051	29.719	-0.386	-0.386	0.000	0.000	0.000	0.000
113	A	1951	LEU	0	0.022	0.000	25.522	-0.333	-0.333	0.000	0.000	0.000	0.000
114	A	1952	GLU	-1	-0.859	-0.915	29.301	10.795	10.795	0.000	0.000	0.000	0.000
115	A	1953	LYS	1	0.846	0.916	30.218	-9.440	-9.440	0.000	0.000	0.000	0.000
116	A	1954	VAL	0	0.004	0.004	30.851	-0.373	-0.373	0.000	0.000	0.000	0.000
117	A	1955	VAL	0	0.056	0.039	30.701	-0.309	-0.309	0.000	0.000	0.000	0.000
118	A	1956	PRO	0	0.017	-0.003	33.767	-0.265	-0.265	0.000	0.000	0.000	0.000
119	A	1957	LEU	0	-0.016	-0.002	36.846	-0.302	-0.302	0.000	0.000	0.000	0.000
120	A	1958	ILE	0	0.019	0.005	34.520	-0.272	-0.272	0.000	0.000	0.000	0.000
121	A	1959	ASN	0	0.035	0.015	36.184	-0.352	-0.352	0.000	0.000	0.000	0.000
122	A	1960	VAL	0	0.026	0.024	39.216	-0.233	-0.233	0.000	0.000	0.000	0.000
123	A	1961	VAL	0	-0.036	-0.010	40.707	-0.227	-0.227	0.000	0.000	0.000	0.000
124	A	1962	VAL	0	0.017	0.010	39.237	-0.203	-0.203	0.000	0.000	0.000	0.000
125	A	1963	ASP	-1	-0.831	-0.889	42.405	7.430	7.430	0.000	0.000	0.000	0.000
126	A	1964	ILE	0	-0.018	-0.011	45.002	-0.215	-0.215	0.000	0.000	0.000	0.000
127	A	1965	LEU	0	-0.043	-0.012	43.863	-0.193	-0.193	0.000	0.000	0.000	0.000
128	A	1966	SER	0	-0.002	-0.028	45.501	-0.165	-0.165	0.000	0.000	0.000	0.000
129	A	1967	ALA	0	-0.014	0.008	47.653	-0.143	-0.143	0.000	0.000	0.000	0.000
130	A	1968	ASN	0	-0.113	-0.067	50.327	-0.281	-0.281	0.000	0.000	0.000	0.000
131	A	1969	GLY	0	0.039	0.029	51.138	-0.112	-0.112	0.000	0.000	0.000	0.000
132	A	1970	TYR	0	-0.037	-0.020	48.985	-0.063	-0.063	0.000	0.000	0.000	0.000
133	A	1971	LEU	0	0.031	0.014	46.604	0.123	0.123	0.000	0.000	0.000	0.000
134	A	1972	ASN	0	-0.020	-0.011	45.297	0.114	0.114	0.000	0.000	0.000	0.000
135	A	1973	ALA	0	0.035	0.007	43.738	0.173	0.173	0.000	0.000	0.000	0.000
136	A	1974	THR	0	0.016	-0.016	41.318	0.188	0.188	0.000	0.000	0.000	0.000
137	A	1975	THR	0	-0.001	0.016	39.721	0.108	0.108	0.000	0.000	0.000	0.000
138	A	1976	ALA	0	-0.015	-0.020	38.721	0.225	0.225	0.000	0.000	0.000	0.000
139	A	1977	MET	0	-0.061	-0.014	37.340	0.194	0.194	0.000	0.000	0.000	0.000
140	A	1978	ASP	-1	-0.788	-0.889	35.192	8.848	8.848	0.000	0.000	0.000	0.000
141	A	1979	LEU	0	-0.061	-0.045	33.772	0.311	0.311	0.000	0.000	0.000	0.000
142	A	1980	ALA	0	-0.044	-0.033	33.125	0.303	0.303	0.000	0.000	0.000	0.000
143	A	1981	GLN	0	0.024	0.007	30.754	0.457	0.457	0.000	0.000	0.000	0.000
144	A	1982	MET	0	-0.048	0.001	29.070	0.326	0.326	0.000	0.000	0.000	0.000
145	A	1983	LEU	0	-0.082	-0.052	28.397	0.440	0.440	0.000	0.000	0.000	0.000
146	A	1984	ILE	0	-0.011	0.030	26.007	0.366	0.366	0.000	0.000	0.000	0.000
147	A	1985	GLN	0	0.042	0.022	23.123	1.038	1.038	0.000	0.000	0.000	0.000
148	A	1986	GLY	0	-0.026	0.001	23.695	0.601	0.601	0.000	0.000	0.000	0.000
149	A	1987	VAL	0	0.005	0.008	24.516	0.437	0.437	0.000	0.000	0.000	0.000
150	A	1988	TRP	0	-0.021	-0.056	27.015	-0.622	-0.622	0.000	0.000	0.000	0.000
151	A	1989	ASP	-1	-0.811	-0.921	30.444	9.337	9.337	0.000	0.000	0.000	0.000
152	A	1990	VAL	0	-0.063	-0.031	33.035	-0.045	-0.045	0.000	0.000	0.000	0.000
153	A	1991	ASP	-1	-0.878	-0.913	26.908	11.908	11.908	0.000	0.000	0.000	0.000
154	A	1992	ASN	0	0.014	0.010	26.777	-0.053	-0.053	0.000	0.000	0.000	0.000
155	A	1993	PRO	0	0.110	0.056	26.686	0.494	0.494	0.000	0.000	0.000	0.000
156	A	1994	LEU	0	0.048	0.020	23.287	0.528	0.528	0.000	0.000	0.000	0.000
157	A	1995	ARG	1	0.739	0.858	22.068	-12.016	-12.016	0.000	0.000	0.000	0.000
158	A	1996	GLN	0	-0.058	-0.043	21.573	0.477	0.477	0.000	0.000	0.000	0.000
159	A	1997	ILE	0	-0.007	0.026	17.791	0.518	0.518	0.000	0.000	0.000	0.000
160	A	1998	PRO	0	0.018	0.006	14.643	0.283	0.283	0.000	0.000	0.000	0.000
161	A	1999	HIS	0	-0.009	-0.017	10.586	-0.205	-0.205	0.000	0.000	0.000	0.000
162	A	2000	PHE	0	0.048	0.034	14.887	-0.132	-0.132	0.000	0.000	0.000	0.000
163	A	2001	ASN	0	-0.028	-0.009	15.506	-1.744	-1.744	0.000	0.000	0.000	0.000
164	A	2002	ASN	0	0.043	-0.016	19.033	-0.380	-0.380	0.000	0.000	0.000	0.000
165	A	2003	LYS	1	0.819	0.912	18.569	-13.859	-13.859	0.000	0.000	0.000	0.000
166	A	2004	ILE	0	0.045	0.022	15.876	-0.513	-0.513	0.000	0.000	0.000	0.000
167	A	2005	LEU	0	0.001	0.007	20.347	-0.619	-0.619	0.000	0.000	0.000	0.000
168	A	2006	GLU	-1	-0.918	-0.938	23.474	11.894	11.894	0.000	0.000	0.000	0.000
169	A	2007	LYS	1	0.830	0.904	18.080	-15.989	-15.989	0.000	0.000	0.000	0.000
170	A	2008	CYS	0	-0.034	-0.002	22.899	-0.207	-0.207	0.000	0.000	0.000	0.000
171	A	2009	LYS	1	0.935	0.967	25.687	-10.265	-10.265	0.000	0.000	0.000	0.000
172	A	2010	GLU	-1	-0.987	-1.004	25.598	11.556	11.556	0.000	0.000	0.000	0.000
173	A	2011	ILE	0	-0.016	-0.006	26.276	-0.366	-0.366	0.000	0.000	0.000	0.000
174	A	2012	ASN	0	-0.099	-0.044	29.866	-0.243	-0.243	0.000	0.000	0.000	0.000
175	A	2013	VAL	0	0.043	0.040	25.384	-0.131	-0.131	0.000	0.000	0.000	0.000
176	A	2014	GLU	-1	-0.996	-1.008	28.174	9.706	9.706	0.000	0.000	0.000	0.000
177	A	2015	THR	0	-0.034	-0.030	28.561	0.175	0.175	0.000	0.000	0.000	0.000
178	A	2016	VAL	0	0.017	-0.016	23.521	0.324	0.324	0.000	0.000	0.000	0.000
179	A	2017	TYR	0	-0.039	-0.049	25.821	0.180	0.180	0.000	0.000	0.000	0.000
180	A	2018	ASP	-1	-0.803	-0.877	28.380	10.283	10.283	0.000	0.000	0.000	0.000
181	A	2019	ILE	0	-0.046	-0.024	21.659	0.172	0.172	0.000	0.000	0.000	0.000
182	A	2020	MET	0	-0.021	-0.016	22.662	0.473	0.473	0.000	0.000	0.000	0.000
183	A	2021	ALA	0	-0.050	-0.010	25.654	-0.115	-0.115	0.000	0.000	0.000	0.000
184	A	2022	LEU	0	-0.072	-0.014	24.491	-0.264	-0.264	0.000	0.000	0.000	0.000
185	A	2023	GLU	-1	-0.919	-0.948	27.005	10.646	10.646	0.000	0.000	0.000	0.000
186	A	2024	ASP	-1	-0.837	-0.920	23.414	13.646	13.646	0.000	0.000	0.000	0.000
187	A	2025	GLU	-1	-0.940	-0.980	22.822	11.990	11.990	0.000	0.000	0.000	0.000
188	A	2026	GLU	-1	-0.926	-0.968	23.410	11.247	11.247	0.000	0.000	0.000	0.000
189	A	2027	ARG	1	0.777	0.862	19.171	-14.445	-14.445	0.000	0.000	0.000	0.000
190	A	2028	ASP	-1	-0.864	-0.930	18.902	16.561	16.561	0.000	0.000	0.000	0.000
191	A	2029	GLU	-1	-0.919	-0.941	18.468	15.409	15.409	0.000	0.000	0.000	0.000
192	A	2030	ILE	0	0.021	0.011	19.522	0.484	0.484	0.000	0.000	0.000	0.000
193	A	2031	LEU	0	-0.046	-0.013	16.037	0.748	0.748	0.000	0.000	0.000	0.000
194	A	2032	THR	0	-0.024	-0.002	14.615	0.669	0.669	0.000	0.000	0.000	0.000
195	A	2033	LEU	0	-0.061	-0.035	11.315	0.610	0.610	0.000	0.000	0.000	0.000
196	A	2034	THR	0	0.016	0.000	5.915	-0.867	-0.867	0.000	0.000	0.000	0.000
197	A	2035	ASP	-1	-0.834	-0.927	7.642	29.415	29.415	0.000	0.000	0.000	0.000
198	A	2036	SER	0	-0.059	-0.042	3.689	-6.564	-6.162	0.001	-0.196	-0.207	0.001
199	A	2037	GLN	0	-0.020	-0.010	6.875	-2.550	-2.550	0.000	0.000	0.000	0.000
200	A	2038	LEU	0	0.042	0.019	9.368	-2.730	-2.730	0.000	0.000	0.000	0.000
201	A	2039	ALA	0	-0.011	0.002	10.216	-2.140	-2.140	0.000	0.000	0.000	0.000
202	A	2040	GLN	0	-0.024	-0.010	9.176	-2.662	-2.662	0.000	0.000	0.000	0.000
203	A	2041	VAL	0	0.014	0.009	13.094	-1.612	-1.612	0.000	0.000	0.000	0.000
204	A	2042	ALA	0	0.009	0.001	14.976	-1.374	-1.374	0.000	0.000	0.000	0.000
205	A	2043	ALA	0	0.001	0.009	15.861	-1.092	-1.092	0.000	0.000	0.000	0.000
206	A	2044	PHE	0	-0.016	-0.021	17.649	-0.988	-0.988	0.000	0.000	0.000	0.000
207	A	2045	VAL	0	-0.004	-0.020	19.503	-0.867	-0.867	0.000	0.000	0.000	0.000
208	A	2046	ASN	0	-0.044	-0.016	20.083	-0.600	-0.600	0.000	0.000	0.000	0.000
209	A	2047	ASN	0	-0.010	-0.001	22.254	-0.508	-0.508	0.000	0.000	0.000	0.000
210	A	2048	TYR	0	-0.061	-0.029	24.160	-0.447	-0.447	0.000	0.000	0.000	0.000
211	A	2049	PRO	0	-0.033	-0.004	25.787	-0.296	-0.296	0.000	0.000	0.000	0.000
212	A	2050	ASN	0	0.054	0.028	29.557	-0.189	-0.189	0.000	0.000	0.000	0.000
213	A	2051	VAL	0	-0.038	-0.007	31.974	-0.151	-0.151	0.000	0.000	0.000	0.000
214	A	2052	GLU	-1	-0.832	-0.914	35.506	8.268	8.268	0.000	0.000	0.000	0.000
215	A	2053	LEU	0	-0.024	0.002	39.052	-0.100	-0.100	0.000	0.000	0.000	0.000
216	A	2054	THR	0	0.004	-0.004	42.015	-0.186	-0.186	0.000	0.000	0.000	0.000
217	A	2055	TYR	0	-0.010	-0.018	45.680	0.031	0.031	0.000	0.000	0.000	0.000
218	A	2056	SER	0	0.024	0.018	48.819	-0.045	-0.045	0.000	0.000	0.000	0.000
219	A	2057	LEU	0	-0.021	-0.012	52.423	0.008	0.008	0.000	0.000	0.000	0.000
220	A	2058	ASN	0	0.008	0.006	55.245	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	2059	ASN	0	0.032	0.015	57.645	0.018	0.018	0.000	0.000	0.000	0.000
222	A	2060	SER	0	0.054	0.016	58.302	-0.060	-0.060	0.000	0.000	0.000	0.000
223	A	2061	ASP	-1	-0.870	-0.917	60.201	5.155	5.155	0.000	0.000	0.000	0.000
224	A	2062	SER	0	-0.125	-0.065	63.464	-0.147	-0.147	0.000	0.000	0.000	0.000
225	A	2063	LEU	0	0.039	0.039	59.715	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	2064	ILE	0	0.015	0.002	63.728	-0.082	-0.082	0.000	0.000	0.000	0.000
227	A	2065	SER	0	-0.011	-0.032	64.364	0.052	0.052	0.000	0.000	0.000	0.000
228	A	2066	GLY	0	0.023	0.019	63.637	-0.077	-0.077	0.000	0.000	0.000	0.000
229	A	2067	VAL	0	-0.044	-0.011	63.121	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	2068	LYS	1	0.873	0.950	59.492	-5.198	-5.198	0.000	0.000	0.000	0.000
231	A	2069	GLN	0	-0.029	-0.007	57.430	-0.022	-0.022	0.000	0.000	0.000	0.000
232	A	2070	LYS	1	0.864	0.941	55.089	-5.566	-5.566	0.000	0.000	0.000	0.000
233	A	2071	ILE	0	-0.008	-0.010	50.761	-0.072	-0.072	0.000	0.000	0.000	0.000
234	A	2072	THR	0	0.017	0.012	49.003	0.052	0.052	0.000	0.000	0.000	0.000
235	A	2073	ILE	0	0.003	-0.005	44.223	-0.026	-0.026	0.000	0.000	0.000	0.000
236	A	2074	GLN	0	-0.023	-0.020	43.547	0.124	0.124	0.000	0.000	0.000	0.000
237	A	2075	LEU	0	-0.007	-0.009	38.829	0.007	0.007	0.000	0.000	0.000	0.000
238	A	2076	THR	0	0.001	0.002	38.977	-0.068	-0.068	0.000	0.000	0.000	0.000
239	A	2077	ARG	1	0.820	0.889	30.478	-9.959	-9.959	0.000	0.000	0.000	0.000
240	A	2078	ASP	-1	-0.925	-0.956	32.573	9.190	9.190	0.000	0.000	0.000	0.000
241	A	2079	VAL	0	0.015	0.008	30.213	-0.060	-0.060	0.000	0.000	0.000	0.000
242	A	2080	GLU	-1	-0.928	-0.967	32.165	9.018	9.018	0.000	0.000	0.000	0.000
243	A	2081	PRO	0	-0.051	-0.010	29.232	0.270	0.270	0.000	0.000	0.000	0.000
244	A	2082	GLU	-1	-0.862	-0.932	23.547	13.410	13.410	0.000	0.000	0.000	0.000
245	A	2083	ASN	0	-0.095	-0.064	24.338	-0.192	-0.192	0.000	0.000	0.000	0.000
246	A	2084	LEU	0	-0.012	-0.014	28.002	-0.050	-0.050	0.000	0.000	0.000	0.000
247	A	2085	GLN	0	-0.030	-0.028	23.866	-0.345	-0.345	0.000	0.000	0.000	0.000
248	A	2086	VAL	0	-0.049	-0.017	24.235	0.165	0.165	0.000	0.000	0.000	0.000
249	A	2087	THR	0	0.001	0.018	18.625	0.565	0.565	0.000	0.000	0.000	0.000
250	A	2088	SER	0	-0.004	-0.032	20.468	-0.312	-0.312	0.000	0.000	0.000	0.000
251	A	2089	GLU	-1	-0.836	-0.911	15.660	19.167	19.167	0.000	0.000	0.000	0.000
252	A	2090	LYS	1	0.834	0.905	17.292	-17.480	-17.480	0.000	0.000	0.000	0.000
253	A	2091	TYR	0	-0.007	0.007	20.737	-0.512	-0.512	0.000	0.000	0.000	0.000
254	A	2092	PRO	0	-0.002	0.001	20.988	0.239	0.239	0.000	0.000	0.000	0.000
255	A	2093	PHE	0	-0.039	-0.031	21.992	0.245	0.245	0.000	0.000	0.000	0.000
256	A	2094	ASP	-1	-0.830	-0.904	24.242	13.159	13.159	0.000	0.000	0.000	0.000
257	A	2095	LYS	1	0.771	0.860	25.515	-11.073	-11.073	0.000	0.000	0.000	0.000
258	A	2096	LEU	0	0.007	0.016	26.953	0.176	0.176	0.000	0.000	0.000	0.000
259	A	2097	GLU	-1	-0.777	-0.873	29.023	10.209	10.209	0.000	0.000	0.000	0.000
260	A	2098	SER	0	-0.069	-0.033	30.630	-0.399	-0.399	0.000	0.000	0.000	0.000
261	A	2099	TRP	0	0.036	-0.005	32.422	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	2100	TRP	0	0.004	-0.009	35.835	-0.202	-0.202	0.000	0.000	0.000	0.000
263	A	2101	LEU	0	0.002	0.004	40.074	0.019	0.019	0.000	0.000	0.000	0.000
264	A	2102	VAL	0	0.006	-0.011	42.757	-0.148	-0.148	0.000	0.000	0.000	0.000
265	A	2103	LEU	0	-0.010	0.018	45.330	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	2104	GLY	0	0.049	0.009	48.774	-0.042	-0.042	0.000	0.000	0.000	0.000
267	A	2105	GLU	-1	-0.790	-0.868	50.427	5.642	5.642	0.000	0.000	0.000	0.000
268	A	2106	VAL	0	0.089	0.042	48.480	-0.058	-0.058	0.000	0.000	0.000	0.000
269	A	2107	SER	0	-0.064	-0.035	51.120	0.016	0.016	0.000	0.000	0.000	0.000
270	A	2108	LYS	1	0.802	0.887	54.319	-5.690	-5.690	0.000	0.000	0.000	0.000
271	A	2109	LYS	1	0.914	0.957	50.938	-6.283	-6.283	0.000	0.000	0.000	0.000
272	A	2110	GLU	-1	-0.826	-0.882	51.766	5.764	5.764	0.000	0.000	0.000	0.000
273	A	2111	LEU	0	-0.046	-0.011	46.432	0.071	0.071	0.000	0.000	0.000	0.000
274	A	2112	TYR	0	-0.068	-0.079	50.546	-0.130	-0.130	0.000	0.000	0.000	0.000
275	A	2113	ALA	0	-0.007	0.000	50.153	-0.087	-0.087	0.000	0.000	0.000	0.000
276	A	2114	ILE	0	0.010	0.004	43.096	0.105	0.105	0.000	0.000	0.000	0.000
277	A	2115	LYS	1	0.854	0.939	44.406	-6.974	-6.974	0.000	0.000	0.000	0.000
278	A	2116	LYS	1	0.851	0.922	38.913	-7.888	-7.888	0.000	0.000	0.000	0.000
279	A	2117	VAL	0	-0.045	-0.019	38.842	-0.153	-0.153	0.000	0.000	0.000	0.000
280	A	2118	THR	0	0.020	0.010	35.231	0.164	0.164	0.000	0.000	0.000	0.000
281	A	2119	LEU	0	-0.009	-0.001	34.810	-0.239	-0.239	0.000	0.000	0.000	0.000
282	A	2120	ASN	0	0.048	0.019	33.817	0.053	0.053	0.000	0.000	0.000	0.000
283	A	2121	LYS	1	0.921	0.967	34.582	-8.139	-8.139	0.000	0.000	0.000	0.000
284	A	2122	GLU	-1	-0.815	-0.898	35.554	8.888	8.888	0.000	0.000	0.000	0.000
285	A	2123	THR	0	-0.030	-0.007	36.902	-0.116	-0.116	0.000	0.000	0.000	0.000
286	A	2124	GLN	0	-0.072	-0.045	37.477	0.034	0.034	0.000	0.000	0.000	0.000
287	A	2125	GLN	0	-0.005	-0.001	42.177	-0.128	-0.128	0.000	0.000	0.000	0.000
288	A	2126	TYR	0	-0.004	-0.008	40.363	-0.023	-0.023	0.000	0.000	0.000	0.000
289	A	2127	GLU	-1	-0.880	-0.942	46.625	5.941	5.941	0.000	0.000	0.000	0.000
290	A	2128	LEU	0	-0.038	-0.014	46.596	0.074	0.074	0.000	0.000	0.000	0.000
291	A	2129	GLU	-1	-0.860	-0.946	50.622	5.591	5.591	0.000	0.000	0.000	0.000
292	A	2130	PHE	0	-0.011	-0.006	53.618	0.057	0.057	0.000	0.000	0.000	0.000
293	A	2131	ASP	-1	-0.853	-0.932	55.597	5.329	5.329	0.000	0.000	0.000	0.000
294	A	2132	THR	0	-0.077	-0.040	58.675	0.055	0.055	0.000	0.000	0.000	0.000
295	A	2133	PRO	0	0.064	0.033	58.272	-0.092	-0.092	0.000	0.000	0.000	0.000
296	A	2134	THR	0	0.045	0.023	60.889	-0.046	-0.046	0.000	0.000	0.000	0.000
297	A	2135	SER	0	-0.003	-0.015	63.645	0.033	0.033	0.000	0.000	0.000	0.000
298	A	2136	GLY	0	-0.020	0.005	65.216	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	2137	LYS	1	0.798	0.883	60.063	-5.304	-5.304	0.000	0.000	0.000	0.000
300	A	2138	HIS	1	0.802	0.880	57.481	-5.421	-5.421	0.000	0.000	0.000	0.000
301	A	2139	ASN	0	-0.046	-0.032	54.035	0.049	0.049	0.000	0.000	0.000	0.000
302	A	2140	LEU	0	-0.015	-0.003	52.305	0.014	0.014	0.000	0.000	0.000	0.000
303	A	2141	THR	0	0.015	0.001	46.027	-0.032	-0.032	0.000	0.000	0.000	0.000
304	A	2142	ILE	0	-0.016	-0.012	44.478	-0.063	-0.063	0.000	0.000	0.000	0.000
305	A	2143	TRP	0	0.007	-0.006	41.598	-0.070	-0.070	0.000	0.000	0.000	0.000
306	A	2144	CYS	0	-0.067	-0.028	37.540	-0.101	-0.101	0.000	0.000	0.000	0.000
307	A	2145	VAL	0	0.016	0.003	36.458	0.086	0.086	0.000	0.000	0.000	0.000
308	A	2146	CYS	0	0.021	0.039	31.537	0.054	0.054	0.000	0.000	0.000	0.000
309	A	2147	ASP	-1	-0.782	-0.880	32.256	9.979	9.979	0.000	0.000	0.000	0.000
310	A	2148	SER	0	-0.052	-0.068	27.897	0.191	0.191	0.000	0.000	0.000	0.000
311	A	2149	TYR	0	0.030	0.007	23.870	0.652	0.652	0.000	0.000	0.000	0.000
312	A	2150	LEU	0	0.003	0.005	27.718	-0.375	-0.375	0.000	0.000	0.000	0.000
313	A	2151	ASP	-1	-0.900	-0.954	29.044	10.452	10.452	0.000	0.000	0.000	0.000
314	A	2152	ALA	0	0.045	0.046	30.197	-0.056	-0.056	0.000	0.000	0.000	0.000
315	A	2153	ASP	-1	-0.846	-0.902	32.229	9.089	9.089	0.000	0.000	0.000	0.000
316	A	2154	LYS	1	0.842	0.912	35.406	-8.947	-8.947	0.000	0.000	0.000	0.000
317	A	2155	GLU	-1	-0.900	-0.967	38.917	7.306	7.306	0.000	0.000	0.000	0.000
318	A	2156	LEU	0	-0.010	0.005	42.634	-0.045	-0.045	0.000	0.000	0.000	0.000
319	A	2157	SER	0	0.034	0.019	46.019	-0.075	-0.075	0.000	0.000	0.000	0.000
320	A	2158	PHE	0	-0.014	-0.005	49.406	-0.077	-0.077	0.000	0.000	0.000	0.000
321	A	2159	GLU	-1	-0.777	-0.860	52.848	5.405	5.405	0.000	0.000	0.000	0.000
322	A	2160	ILE	0	-0.020	-0.004	56.260	-0.047	-0.047	0.000	0.000	0.000	0.000
323	A	2161	ASN	0	-0.009	-0.038	58.827	-0.107	-0.107	0.000	0.000	0.000	0.000
324	A	2162	VAL	0	-0.041	0.013	61.558	-0.044	-0.044	0.000	0.000	0.000	0.000
325	A	2163	LYS	1	0.898	0.942	64.014	-4.956	-4.956	0.000	0.000	0.000	0.000

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