FMO DATABASE

FMODB ID: 2NK4R

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	OptH
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	-4906143.426317
FMO2-HF: Nuclear repulsion	4777952.846056
FMO2-HF: Total energy	-128190.58026
FMO2-MP2: Total energy	-128568.633286

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.
113.908	114.086	14.239	-6.683	-7.734	0.081

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 : -0.922 / q_NPA : -0.973

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	0.013	0.000	2.038	-34.947	-35.689	14.207	-6.212	-7.253	0.077
4	A	1842	GLU	-1	-0.924	-0.958	3.794	20.639	21.330	0.033	-0.399	-0.325	0.004
5	A	1843	ILE	0	-0.046	-0.031	6.902	-1.018	-1.018	0.000	0.000	0.000	0.000
6	A	1844	ILE	0	0.026	0.011	9.124	-2.340	-2.340	0.000	0.000	0.000	0.000
7	A	1845	SER	0	-0.048	-0.035	12.776	-0.705	-0.705	0.000	0.000	0.000	0.000
8	A	1846	THR	0	-0.011	-0.006	14.619	-0.577	-0.577	0.000	0.000	0.000	0.000
9	A	1847	LEU	0	-0.028	0.019	14.410	-0.760	-0.760	0.000	0.000	0.000	0.000
10	A	1848	SER	0	0.078	0.020	17.443	-0.582	-0.582	0.000	0.000	0.000	0.000
11	A	1849	ASN	0	-0.069	-0.025	18.073	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	1850	GLY	0	0.051	0.042	20.099	0.489	0.489	0.000	0.000	0.000	0.000
13	A	1851	LEU	0	-0.027	-0.027	20.902	-0.366	-0.366	0.000	0.000	0.000	0.000
14	A	1852	ILE	0	0.011	0.004	24.001	-0.294	-0.294	0.000	0.000	0.000	0.000
15	A	1853	ALA	0	-0.011	0.009	27.750	-0.067	-0.067	0.000	0.000	0.000	0.000
16	A	1854	SER	0	-0.047	-0.025	29.828	-0.347	-0.347	0.000	0.000	0.000	0.000
17	A	1855	HIS	0	0.006	0.002	32.915	0.034	0.034	0.000	0.000	0.000	0.000
18	A	1856	TYR	0	-0.060	-0.047	35.791	-0.280	-0.280	0.000	0.000	0.000	0.000
19	A	1857	GLY	0	-0.001	0.008	38.884	0.065	0.065	0.000	0.000	0.000	0.000
20	A	1858	VAL	0	-0.016	-0.009	40.506	-0.066	-0.066	0.000	0.000	0.000	0.000
21	A	1859	SER	0	0.003	0.009	42.653	-0.253	-0.253	0.000	0.000	0.000	0.000
22	A	1860	PHE	0	0.026	-0.007	45.822	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	1861	PHE	0	0.015	0.014	47.493	-0.083	-0.083	0.000	0.000	0.000	0.000
24	A	1862	THR	0	-0.004	-0.032	42.955	-0.114	-0.114	0.000	0.000	0.000	0.000
25	A	1863	ILE	0	0.018	0.020	46.319	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	1864	GLN	0	-0.037	-0.027	47.814	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	1865	SER	0	-0.009	0.002	47.367	-0.114	-0.114	0.000	0.000	0.000	0.000
28	A	1866	PHE	0	0.008	-0.014	41.440	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	1867	VAL	0	-0.012	-0.010	47.394	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	1868	SER	0	-0.074	-0.030	50.619	-0.111	-0.111	0.000	0.000	0.000	0.000
31	A	1869	SER	0	-0.026	-0.004	47.968	-0.069	-0.069	0.000	0.000	0.000	0.000
32	A	1870	LEU	0	-0.056	-0.012	44.933	0.060	0.060	0.000	0.000	0.000	0.000
33	A	1871	SER	0	0.044	0.017	49.109	-0.170	-0.170	0.000	0.000	0.000	0.000
34	A	1872	ASN	0	0.028	0.009	49.785	0.159	0.159	0.000	0.000	0.000	0.000
35	A	1873	THR	0	-0.048	-0.018	50.722	0.051	0.051	0.000	0.000	0.000	0.000
36	A	1874	SER	0	-0.048	-0.007	46.214	0.044	0.044	0.000	0.000	0.000	0.000
37	A	1875	THR	0	0.049	0.016	44.302	0.132	0.132	0.000	0.000	0.000	0.000
38	A	1876	LEU	0	0.144	0.058	36.670	-0.070	-0.070	0.000	0.000	0.000	0.000
39	A	1877	LYS	1	0.946	0.981	40.170	-7.307	-7.307	0.000	0.000	0.000	0.000
40	A	1878	ASN	0	-0.053	-0.034	41.405	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	1879	MET	0	0.041	0.031	41.040	0.029	0.029	0.000	0.000	0.000	0.000
42	A	1880	LEU	0	0.040	0.044	35.248	0.023	0.023	0.000	0.000	0.000	0.000
43	A	1881	TYR	0	-0.023	-0.027	39.099	0.015	0.015	0.000	0.000	0.000	0.000
44	A	1882	VAL	0	0.047	0.034	41.628	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	1883	LEU	0	0.038	0.050	35.992	-0.046	-0.046	0.000	0.000	0.000	0.000
46	A	1884	SER	0	-0.069	-0.063	38.531	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	1885	THR	0	-0.097	-0.068	39.458	-0.050	-0.050	0.000	0.000	0.000	0.000
48	A	1886	ALA	0	0.008	0.017	40.103	-0.178	-0.178	0.000	0.000	0.000	0.000
49	A	1887	VAL	0	0.013	0.009	41.388	0.116	0.116	0.000	0.000	0.000	0.000
50	A	1888	GLU	-1	-0.697	-0.836	38.896	7.778	7.778	0.000	0.000	0.000	0.000
51	A	1889	PHE	0	-0.030	-0.034	34.410	0.270	0.270	0.000	0.000	0.000	0.000
52	A	1890	GLU	-1	-0.978	-0.982	38.133	7.622	7.622	0.000	0.000	0.000	0.000
53	A	1891	SER	0	-0.092	-0.040	36.530	0.067	0.067	0.000	0.000	0.000	0.000
54	A	1892	VAL	0	0.022	0.016	33.271	0.260	0.260	0.000	0.000	0.000	0.000
55	A	1893	PRO	0	0.007	0.019	32.973	-0.330	-0.330	0.000	0.000	0.000	0.000
56	A	1894	LEU	0	0.013	0.007	35.290	0.149	0.149	0.000	0.000	0.000	0.000
57	A	1895	ARG	1	0.862	0.923	30.970	-10.433	-10.433	0.000	0.000	0.000	0.000
58	A	1896	LYS	1	0.952	0.959	37.070	-7.672	-7.672	0.000	0.000	0.000	0.000
59	A	1897	GLY	0	0.007	0.002	36.978	0.164	0.164	0.000	0.000	0.000	0.000
60	A	1898	ASP	-1	-0.720	-0.859	34.276	9.548	9.548	0.000	0.000	0.000	0.000
61	A	1899	ARG	1	0.936	0.967	36.230	-7.283	-7.283	0.000	0.000	0.000	0.000
62	A	1900	ALA	0	-0.007	-0.014	38.331	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	1901	LEU	0	0.014	0.012	31.873	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	1902	LEU	0	0.044	0.032	33.686	0.123	0.123	0.000	0.000	0.000	0.000
65	A	1903	VAL	0	-0.017	-0.005	35.846	-0.044	-0.044	0.000	0.000	0.000	0.000
66	A	1904	LYS	1	0.925	0.962	34.591	-8.834	-8.834	0.000	0.000	0.000	0.000
67	A	1905	LEU	0	0.021	0.014	30.128	0.001	0.001	0.000	0.000	0.000	0.000
68	A	1906	SER	0	-0.027	-0.027	33.857	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	1907	LYS	1	0.867	0.931	36.602	-8.029	-8.029	0.000	0.000	0.000	0.000
70	A	1908	ARG	1	0.942	0.978	27.306	-11.153	-11.153	0.000	0.000	0.000	0.000
71	A	1909	LEU	0	0.011	0.025	31.138	0.268	0.268	0.000	0.000	0.000	0.000
72	A	1910	PRO	0	0.033	0.034	34.045	-0.310	-0.310	0.000	0.000	0.000	0.000
73	A	1911	LEU	0	-0.017	0.004	37.118	-0.415	-0.415	0.000	0.000	0.000	0.000
74	A	1912	ARG	1	0.933	0.953	39.029	-7.352	-7.352	0.000	0.000	0.000	0.000
75	A	1913	PHE	0	0.010	0.004	40.911	-0.058	-0.058	0.000	0.000	0.000	0.000
76	A	1914	PRO	0	-0.006	-0.005	42.534	-0.105	-0.105	0.000	0.000	0.000	0.000
77	A	1915	GLU	-1	-0.892	-0.952	46.292	6.701	6.701	0.000	0.000	0.000	0.000
78	A	1916	HIS	0	-0.029	-0.003	48.113	-0.108	-0.108	0.000	0.000	0.000	0.000
79	A	1917	THR	0	-0.013	0.008	46.397	-0.098	-0.098	0.000	0.000	0.000	0.000
80	A	1918	SER	0	-0.001	-0.003	46.882	0.160	0.160	0.000	0.000	0.000	0.000
81	A	1919	SER	0	0.063	0.018	42.340	0.051	0.051	0.000	0.000	0.000	0.000
82	A	1920	GLY	0	-0.107	-0.054	42.144	0.185	0.185	0.000	0.000	0.000	0.000
83	A	1921	SER	0	0.024	0.023	42.958	0.049	0.049	0.000	0.000	0.000	0.000
84	A	1922	VAL	0	0.082	0.026	37.518	0.097	0.097	0.000	0.000	0.000	0.000
85	A	1923	SER	0	0.035	0.028	38.304	0.162	0.162	0.000	0.000	0.000	0.000
86	A	1924	PHE	0	-0.029	-0.022	39.011	0.162	0.162	0.000	0.000	0.000	0.000
87	A	1925	LYS	1	0.762	0.847	32.965	-9.492	-9.492	0.000	0.000	0.000	0.000
88	A	1926	VAL	0	0.019	0.017	34.341	0.313	0.313	0.000	0.000	0.000	0.000
89	A	1927	PHE	0	-0.008	-0.002	34.404	0.225	0.225	0.000	0.000	0.000	0.000
90	A	1928	LEU	0	-0.062	-0.041	34.494	0.127	0.127	0.000	0.000	0.000	0.000
91	A	1929	LEU	0	0.004	-0.004	29.637	0.231	0.231	0.000	0.000	0.000	0.000
92	A	1930	LEU	0	0.043	0.030	29.754	0.393	0.393	0.000	0.000	0.000	0.000
93	A	1931	GLN	0	0.020	0.010	30.537	0.234	0.234	0.000	0.000	0.000	0.000
94	A	1932	ALA	0	-0.050	-0.025	28.139	0.193	0.193	0.000	0.000	0.000	0.000
95	A	1933	TYR	0	-0.047	-0.024	24.208	0.583	0.583	0.000	0.000	0.000	0.000
96	A	1934	PHE	0	0.029	0.006	26.109	0.284	0.284	0.000	0.000	0.000	0.000
97	A	1935	SER	0	-0.037	-0.021	27.660	0.096	0.096	0.000	0.000	0.000	0.000
98	A	1936	ARG	1	0.879	0.951	20.741	-14.398	-14.398	0.000	0.000	0.000	0.000
99	A	1937	LEU	0	-0.091	-0.037	23.504	0.229	0.229	0.000	0.000	0.000	0.000
100	A	1938	GLU	-1	-0.907	-0.947	19.713	16.398	16.398	0.000	0.000	0.000	0.000
101	A	1939	LEU	0	-0.054	-0.031	23.173	-0.848	-0.848	0.000	0.000	0.000	0.000
102	A	1940	PRO	0	-0.004	-0.004	23.474	0.512	0.512	0.000	0.000	0.000	0.000
103	A	1941	VAL	0	0.083	0.027	21.552	-0.163	-0.163	0.000	0.000	0.000	0.000
104	A	1942	ASP	-1	-0.919	-0.956	24.099	11.221	11.221	0.000	0.000	0.000	0.000
105	A	1943	PHE	0	-0.055	-0.041	27.513	-0.354	-0.354	0.000	0.000	0.000	0.000
106	A	1944	GLN	0	0.000	0.009	20.130	0.037	0.037	0.000	0.000	0.000	0.000
107	A	1945	ASN	0	0.009	0.001	24.215	0.454	0.454	0.000	0.000	0.000	0.000
108	A	1946	ASP	-1	-0.711	-0.839	26.020	10.232	10.232	0.000	0.000	0.000	0.000
109	A	1947	LEU	0	-0.021	-0.008	24.940	-0.313	-0.313	0.000	0.000	0.000	0.000
110	A	1948	LYS	1	0.913	0.981	22.877	-13.602	-13.602	0.000	0.000	0.000	0.000
111	A	1949	ASP	-1	-0.883	-0.946	26.324	10.752	10.752	0.000	0.000	0.000	0.000
112	A	1950	ILE	0	-0.096	-0.053	29.812	-0.366	-0.366	0.000	0.000	0.000	0.000
113	A	1951	LEU	0	0.017	-0.004	25.683	-0.323	-0.323	0.000	0.000	0.000	0.000
114	A	1952	GLU	-1	-0.884	-0.923	29.396	10.686	10.686	0.000	0.000	0.000	0.000
115	A	1953	LYS	1	0.910	0.955	30.267	-9.394	-9.394	0.000	0.000	0.000	0.000
116	A	1954	VAL	0	0.008	0.007	31.113	-0.368	-0.368	0.000	0.000	0.000	0.000
117	A	1955	VAL	0	0.061	0.041	31.243	-0.295	-0.295	0.000	0.000	0.000	0.000
118	A	1956	PRO	0	0.005	-0.003	34.146	-0.260	-0.260	0.000	0.000	0.000	0.000
119	A	1957	LEU	0	-0.010	0.000	36.998	-0.291	-0.291	0.000	0.000	0.000	0.000
120	A	1958	ILE	0	0.017	0.007	35.077	-0.266	-0.266	0.000	0.000	0.000	0.000
121	A	1959	ASN	0	-0.009	-0.025	36.241	-0.295	-0.295	0.000	0.000	0.000	0.000
122	A	1960	VAL	0	0.039	0.033	39.722	-0.221	-0.221	0.000	0.000	0.000	0.000
123	A	1961	VAL	0	-0.037	-0.011	41.174	-0.224	-0.224	0.000	0.000	0.000	0.000
124	A	1962	VAL	0	0.011	0.005	39.848	-0.201	-0.201	0.000	0.000	0.000	0.000
125	A	1963	ASP	-1	-0.911	-0.941	43.010	7.355	7.355	0.000	0.000	0.000	0.000
126	A	1964	ILE	0	-0.042	-0.028	45.575	-0.216	-0.216	0.000	0.000	0.000	0.000
127	A	1965	LEU	0	-0.051	-0.023	44.456	-0.188	-0.188	0.000	0.000	0.000	0.000
128	A	1966	SER	0	-0.003	-0.020	46.191	-0.168	-0.168	0.000	0.000	0.000	0.000
129	A	1967	ALA	0	-0.009	0.010	48.244	-0.140	-0.140	0.000	0.000	0.000	0.000
130	A	1968	ASN	0	-0.111	-0.061	50.915	-0.278	-0.278	0.000	0.000	0.000	0.000
131	A	1969	GLY	0	0.047	0.034	51.741	-0.107	-0.107	0.000	0.000	0.000	0.000
132	A	1970	TYR	0	-0.017	-0.013	49.556	-0.060	-0.060	0.000	0.000	0.000	0.000
133	A	1971	LEU	0	0.030	0.013	47.062	0.126	0.126	0.000	0.000	0.000	0.000
134	A	1972	ASN	0	-0.033	-0.024	45.955	0.130	0.130	0.000	0.000	0.000	0.000
135	A	1973	ALA	0	0.049	0.011	44.410	0.175	0.175	0.000	0.000	0.000	0.000
136	A	1974	THR	0	0.012	-0.009	41.892	0.196	0.196	0.000	0.000	0.000	0.000
137	A	1975	THR	0	0.008	0.014	40.340	0.108	0.108	0.000	0.000	0.000	0.000
138	A	1976	ALA	0	-0.007	-0.015	39.414	0.220	0.220	0.000	0.000	0.000	0.000
139	A	1977	MET	0	-0.070	-0.018	37.960	0.196	0.196	0.000	0.000	0.000	0.000
140	A	1978	ASP	-1	-0.799	-0.886	35.813	8.952	8.952	0.000	0.000	0.000	0.000
141	A	1979	LEU	0	-0.073	-0.050	34.443	0.304	0.304	0.000	0.000	0.000	0.000
142	A	1980	ALA	0	-0.044	-0.035	33.711	0.300	0.300	0.000	0.000	0.000	0.000
143	A	1981	GLN	0	0.024	0.014	31.378	0.438	0.438	0.000	0.000	0.000	0.000
144	A	1982	MET	0	-0.046	0.002	29.728	0.319	0.319	0.000	0.000	0.000	0.000
145	A	1983	LEU	0	-0.088	-0.052	28.968	0.435	0.435	0.000	0.000	0.000	0.000
146	A	1984	ILE	0	-0.012	0.022	26.494	0.352	0.352	0.000	0.000	0.000	0.000
147	A	1985	GLN	0	0.036	0.015	23.759	1.035	1.035	0.000	0.000	0.000	0.000
148	A	1986	GLY	0	-0.028	-0.001	24.361	0.600	0.600	0.000	0.000	0.000	0.000
149	A	1987	VAL	0	-0.033	-0.005	25.313	0.497	0.497	0.000	0.000	0.000	0.000
150	A	1988	TRP	0	-0.033	-0.062	27.679	-0.657	-0.657	0.000	0.000	0.000	0.000
151	A	1989	ASP	-1	-0.818	-0.924	31.159	9.294	9.294	0.000	0.000	0.000	0.000
152	A	1990	VAL	0	-0.069	-0.029	33.736	-0.041	-0.041	0.000	0.000	0.000	0.000
153	A	1991	ASP	-1	-0.900	-0.944	28.388	11.460	11.460	0.000	0.000	0.000	0.000
154	A	1992	ASN	0	-0.022	-0.017	27.333	-0.058	-0.058	0.000	0.000	0.000	0.000
155	A	1993	PRO	0	0.131	0.065	27.301	0.509	0.509	0.000	0.000	0.000	0.000
156	A	1994	LEU	0	0.051	0.022	23.764	0.531	0.531	0.000	0.000	0.000	0.000
157	A	1995	ARG	1	0.814	0.922	22.603	-12.232	-12.232	0.000	0.000	0.000	0.000
158	A	1996	GLN	0	-0.051	-0.036	22.245	0.416	0.416	0.000	0.000	0.000	0.000
159	A	1997	ILE	0	-0.016	0.021	18.167	0.471	0.471	0.000	0.000	0.000	0.000
160	A	1998	PRO	0	0.023	0.010	15.159	0.195	0.195	0.000	0.000	0.000	0.000
161	A	1999	HIS	0	-0.025	-0.031	11.367	-0.361	-0.361	0.000	0.000	0.000	0.000
162	A	2000	PHE	0	0.043	0.032	15.525	-0.144	-0.144	0.000	0.000	0.000	0.000
163	A	2001	ASN	0	-0.028	-0.007	15.502	-1.677	-1.677	0.000	0.000	0.000	0.000
164	A	2002	ASN	0	0.038	-0.023	19.165	-0.415	-0.415	0.000	0.000	0.000	0.000
165	A	2003	LYS	1	0.956	0.995	18.250	-14.738	-14.738	0.000	0.000	0.000	0.000
166	A	2004	ILE	0	0.016	0.008	15.952	-0.553	-0.553	0.000	0.000	0.000	0.000
167	A	2005	LEU	0	-0.003	0.000	20.364	-0.604	-0.604	0.000	0.000	0.000	0.000
168	A	2006	GLU	-1	-0.986	-0.991	23.460	12.129	12.129	0.000	0.000	0.000	0.000
169	A	2007	LYS	1	0.925	0.974	18.505	-16.280	-16.280	0.000	0.000	0.000	0.000
170	A	2008	CYS	0	-0.014	0.011	23.171	-0.215	-0.215	0.000	0.000	0.000	0.000
171	A	2009	LYS	1	0.929	0.965	25.848	-10.400	-10.400	0.000	0.000	0.000	0.000
172	A	2010	GLU	-1	-1.024	-1.017	25.898	11.497	11.497	0.000	0.000	0.000	0.000
173	A	2011	ILE	0	-0.021	-0.005	26.164	-0.365	-0.365	0.000	0.000	0.000	0.000
174	A	2012	ASN	0	-0.086	-0.037	29.878	-0.150	-0.150	0.000	0.000	0.000	0.000
175	A	2013	VAL	0	0.038	0.037	25.670	-0.107	-0.107	0.000	0.000	0.000	0.000
176	A	2014	GLU	-1	-1.000	-1.012	28.514	9.735	9.735	0.000	0.000	0.000	0.000
177	A	2015	THR	0	-0.011	0.003	28.916	0.205	0.205	0.000	0.000	0.000	0.000
178	A	2016	VAL	0	0.022	-0.015	23.888	0.325	0.325	0.000	0.000	0.000	0.000
179	A	2017	TYR	0	-0.044	-0.056	25.990	0.170	0.170	0.000	0.000	0.000	0.000
180	A	2018	ASP	-1	-0.808	-0.899	28.566	10.362	10.362	0.000	0.000	0.000	0.000
181	A	2019	ILE	0	-0.057	-0.030	21.815	0.191	0.191	0.000	0.000	0.000	0.000
182	A	2020	MET	0	-0.025	-0.016	22.083	0.465	0.465	0.000	0.000	0.000	0.000
183	A	2021	ALA	0	-0.044	-0.007	25.642	-0.108	-0.108	0.000	0.000	0.000	0.000
184	A	2022	LEU	0	-0.069	-0.019	24.667	-0.268	-0.268	0.000	0.000	0.000	0.000
185	A	2023	GLU	-1	-0.890	-0.925	26.853	10.776	10.776	0.000	0.000	0.000	0.000
186	A	2024	ASP	-1	-0.885	-0.956	23.087	13.599	13.599	0.000	0.000	0.000	0.000
187	A	2025	GLU	-1	-0.964	-0.989	22.606	11.966	11.966	0.000	0.000	0.000	0.000
188	A	2026	GLU	-1	-0.916	-0.967	23.379	11.348	11.348	0.000	0.000	0.000	0.000
189	A	2027	ARG	1	0.835	0.911	19.226	-14.537	-14.537	0.000	0.000	0.000	0.000
190	A	2028	ASP	-1	-0.898	-0.956	18.763	16.672	16.672	0.000	0.000	0.000	0.000
191	A	2029	GLU	-1	-1.000	-0.979	18.452	15.417	15.417	0.000	0.000	0.000	0.000
192	A	2030	ILE	0	0.009	-0.012	19.534	0.497	0.497	0.000	0.000	0.000	0.000
193	A	2031	LEU	0	-0.054	-0.027	15.982	0.720	0.720	0.000	0.000	0.000	0.000
194	A	2032	THR	0	-0.025	-0.001	14.649	0.787	0.787	0.000	0.000	0.000	0.000
195	A	2033	LEU	0	-0.063	-0.036	11.521	0.557	0.557	0.000	0.000	0.000	0.000
196	A	2034	THR	0	0.004	-0.006	5.982	-0.593	-0.593	0.000	0.000	0.000	0.000
197	A	2035	ASP	-1	-0.808	-0.917	7.254	29.217	29.217	0.000	0.000	0.000	0.000
198	A	2036	SER	0	-0.063	-0.039	3.880	-5.847	-5.618	-0.001	-0.072	-0.156	0.000
199	A	2037	GLN	0	0.014	0.014	6.927	-3.102	-3.102	0.000	0.000	0.000	0.000
200	A	2038	LEU	0	0.039	0.016	9.714	-2.850	-2.850	0.000	0.000	0.000	0.000
201	A	2039	ALA	0	-0.006	0.006	10.287	-2.191	-2.191	0.000	0.000	0.000	0.000
202	A	2040	GLN	0	-0.014	0.000	10.065	-1.599	-1.599	0.000	0.000	0.000	0.000
203	A	2041	VAL	0	0.017	0.011	13.390	-1.635	-1.635	0.000	0.000	0.000	0.000
204	A	2042	ALA	0	0.009	0.000	15.074	-1.391	-1.391	0.000	0.000	0.000	0.000
205	A	2043	ALA	0	0.002	0.008	15.982	-1.095	-1.095	0.000	0.000	0.000	0.000
206	A	2044	PHE	0	-0.017	-0.019	17.789	-1.029	-1.029	0.000	0.000	0.000	0.000
207	A	2045	VAL	0	0.000	-0.022	19.696	-0.869	-0.869	0.000	0.000	0.000	0.000
208	A	2046	ASN	0	-0.028	-0.010	19.433	-0.843	-0.843	0.000	0.000	0.000	0.000
209	A	2047	ASN	0	-0.011	-0.001	22.282	-0.601	-0.601	0.000	0.000	0.000	0.000
210	A	2048	TYR	0	-0.075	-0.036	24.346	-0.472	-0.472	0.000	0.000	0.000	0.000
211	A	2049	PRO	0	-0.024	0.001	26.021	-0.289	-0.289	0.000	0.000	0.000	0.000
212	A	2050	ASN	0	0.038	0.024	29.764	-0.254	-0.254	0.000	0.000	0.000	0.000
213	A	2051	VAL	0	-0.041	-0.009	32.126	-0.150	-0.150	0.000	0.000	0.000	0.000
214	A	2052	GLU	-1	-0.864	-0.936	35.665	8.227	8.227	0.000	0.000	0.000	0.000
215	A	2053	LEU	0	-0.036	-0.018	39.188	-0.101	-0.101	0.000	0.000	0.000	0.000
216	A	2054	THR	0	0.027	0.010	42.208	-0.182	-0.182	0.000	0.000	0.000	0.000
217	A	2055	TYR	0	-0.013	-0.020	45.844	0.027	0.027	0.000	0.000	0.000	0.000
218	A	2056	SER	0	-0.001	0.006	49.009	-0.102	-0.102	0.000	0.000	0.000	0.000
219	A	2057	LEU	0	0.007	-0.001	52.595	0.009	0.009	0.000	0.000	0.000	0.000
220	A	2058	ASN	0	0.019	0.009	55.463	0.009	0.009	0.000	0.000	0.000	0.000
221	A	2059	ASN	0	-0.005	0.001	57.836	0.011	0.011	0.000	0.000	0.000	0.000
222	A	2060	SER	0	0.044	0.018	58.447	-0.065	-0.065	0.000	0.000	0.000	0.000
223	A	2061	ASP	-1	-0.859	-0.919	60.432	5.151	5.151	0.000	0.000	0.000	0.000
224	A	2062	SER	0	-0.117	-0.068	63.705	-0.153	-0.153	0.000	0.000	0.000	0.000
225	A	2063	LEU	0	0.020	0.032	59.833	-0.024	-0.024	0.000	0.000	0.000	0.000
226	A	2064	ILE	0	0.024	0.006	64.034	-0.081	-0.081	0.000	0.000	0.000	0.000
227	A	2065	SER	0	0.001	-0.010	64.785	0.046	0.046	0.000	0.000	0.000	0.000
228	A	2066	GLY	0	0.029	0.017	64.053	-0.078	-0.078	0.000	0.000	0.000	0.000
229	A	2067	VAL	0	-0.095	-0.037	63.368	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	2068	LYS	1	0.987	1.024	59.663	-5.101	-5.101	0.000	0.000	0.000	0.000
231	A	2069	GLN	0	-0.036	-0.027	57.623	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	2070	LYS	1	0.927	0.970	55.238	-5.542	-5.542	0.000	0.000	0.000	0.000
233	A	2071	ILE	0	0.001	0.003	50.876	-0.078	-0.078	0.000	0.000	0.000	0.000
234	A	2072	THR	0	0.023	0.021	49.136	0.082	0.082	0.000	0.000	0.000	0.000
235	A	2073	ILE	0	-0.009	-0.015	44.422	-0.024	-0.024	0.000	0.000	0.000	0.000
236	A	2074	GLN	0	-0.021	-0.018	43.639	0.130	0.130	0.000	0.000	0.000	0.000
237	A	2075	LEU	0	-0.012	-0.010	39.092	0.026	0.026	0.000	0.000	0.000	0.000
238	A	2076	THR	0	-0.035	-0.007	39.007	0.024	0.024	0.000	0.000	0.000	0.000
239	A	2077	ARG	1	0.878	0.921	30.411	-10.042	-10.042	0.000	0.000	0.000	0.000
240	A	2078	ASP	-1	-0.900	-0.946	32.602	9.142	9.142	0.000	0.000	0.000	0.000
241	A	2079	VAL	0	0.021	0.012	29.936	-0.065	-0.065	0.000	0.000	0.000	0.000
242	A	2080	GLU	-1	-1.021	-1.018	32.117	9.387	9.387	0.000	0.000	0.000	0.000
243	A	2081	PRO	0	-0.046	-0.002	29.192	0.269	0.269	0.000	0.000	0.000	0.000
244	A	2082	GLU	-1	-0.891	-0.943	23.297	13.559	13.559	0.000	0.000	0.000	0.000
245	A	2083	ASN	0	-0.055	-0.044	24.273	-0.168	-0.168	0.000	0.000	0.000	0.000
246	A	2084	LEU	0	-0.005	-0.012	28.107	-0.049	-0.049	0.000	0.000	0.000	0.000
247	A	2085	GLN	0	-0.028	-0.009	24.103	-0.144	-0.144	0.000	0.000	0.000	0.000
248	A	2086	VAL	0	-0.035	-0.010	24.651	0.173	0.173	0.000	0.000	0.000	0.000
249	A	2087	THR	0	-0.010	0.013	19.025	0.485	0.485	0.000	0.000	0.000	0.000
250	A	2088	SER	0	-0.008	-0.032	20.970	-0.289	-0.289	0.000	0.000	0.000	0.000
251	A	2089	GLU	-1	-0.892	-0.953	16.201	19.904	19.904	0.000	0.000	0.000	0.000
252	A	2090	LYS	1	0.885	0.943	18.133	-16.881	-16.881	0.000	0.000	0.000	0.000
253	A	2091	TYR	0	0.006	0.010	21.166	-0.537	-0.537	0.000	0.000	0.000	0.000
254	A	2092	PRO	0	0.002	0.000	21.214	0.272	0.272	0.000	0.000	0.000	0.000
255	A	2093	PHE	0	-0.027	-0.029	22.196	0.255	0.255	0.000	0.000	0.000	0.000
256	A	2094	ASP	-1	-0.832	-0.926	24.669	13.167	13.167	0.000	0.000	0.000	0.000
257	A	2095	LYS	1	0.802	0.894	25.905	-10.930	-10.930	0.000	0.000	0.000	0.000
258	A	2096	LEU	0	-0.011	0.006	27.350	0.185	0.185	0.000	0.000	0.000	0.000
259	A	2097	GLU	-1	-0.783	-0.874	29.351	10.340	10.340	0.000	0.000	0.000	0.000
260	A	2098	SER	0	-0.101	-0.041	30.986	-0.398	-0.398	0.000	0.000	0.000	0.000
261	A	2099	TRP	0	0.028	-0.014	32.751	0.005	0.005	0.000	0.000	0.000	0.000
262	A	2100	TRP	0	-0.006	-0.015	36.522	-0.204	-0.204	0.000	0.000	0.000	0.000
263	A	2101	LEU	0	-0.004	-0.001	40.504	0.028	0.028	0.000	0.000	0.000	0.000
264	A	2102	VAL	0	0.013	-0.001	43.209	-0.148	-0.148	0.000	0.000	0.000	0.000
265	A	2103	LEU	0	-0.005	0.017	45.765	0.004	0.004	0.000	0.000	0.000	0.000
266	A	2104	GLY	0	0.046	0.008	49.194	-0.041	-0.041	0.000	0.000	0.000	0.000
267	A	2105	GLU	-1	-0.824	-0.877	50.902	5.674	5.674	0.000	0.000	0.000	0.000
268	A	2106	VAL	0	0.085	0.037	48.903	-0.060	-0.060	0.000	0.000	0.000	0.000
269	A	2107	SER	0	-0.086	-0.047	51.652	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	2108	LYS	1	0.933	0.968	54.877	-5.577	-5.577	0.000	0.000	0.000	0.000
271	A	2109	LYS	1	0.916	0.961	51.206	-6.284	-6.284	0.000	0.000	0.000	0.000
272	A	2110	GLU	-1	-0.923	-0.947	52.376	5.812	5.812	0.000	0.000	0.000	0.000
273	A	2111	LEU	0	-0.051	-0.016	46.816	0.078	0.078	0.000	0.000	0.000	0.000
274	A	2112	TYR	0	-0.066	-0.091	51.077	-0.109	-0.109	0.000	0.000	0.000	0.000
275	A	2113	ALA	0	-0.003	0.000	50.617	-0.084	-0.084	0.000	0.000	0.000	0.000
276	A	2114	ILE	0	0.013	0.006	43.617	0.111	0.111	0.000	0.000	0.000	0.000
277	A	2115	LYS	1	0.918	0.974	44.522	-7.170	-7.170	0.000	0.000	0.000	0.000
278	A	2116	LYS	1	0.977	1.006	38.639	-8.118	-8.118	0.000	0.000	0.000	0.000
279	A	2117	VAL	0	-0.056	-0.030	39.151	-0.157	-0.157	0.000	0.000	0.000	0.000
280	A	2118	THR	0	0.021	0.002	35.428	0.173	0.173	0.000	0.000	0.000	0.000
281	A	2119	LEU	0	-0.006	0.005	34.986	-0.237	-0.237	0.000	0.000	0.000	0.000
282	A	2120	ASN	0	0.042	0.007	33.917	0.093	0.093	0.000	0.000	0.000	0.000
283	A	2121	LYS	1	0.965	0.989	34.604	-8.047	-8.047	0.000	0.000	0.000	0.000
284	A	2122	GLU	-1	-0.827	-0.910	35.578	8.758	8.758	0.000	0.000	0.000	0.000
285	A	2123	THR	0	-0.018	-0.001	36.862	-0.123	-0.123	0.000	0.000	0.000	0.000
286	A	2124	GLN	0	-0.055	-0.038	37.628	0.028	0.028	0.000	0.000	0.000	0.000
287	A	2125	GLN	0	-0.010	-0.004	42.256	-0.135	-0.135	0.000	0.000	0.000	0.000
288	A	2126	TYR	0	-0.018	-0.016	40.778	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	2127	GLU	-1	-0.911	-0.953	46.831	5.985	5.985	0.000	0.000	0.000	0.000
290	A	2128	LEU	0	-0.049	-0.023	47.025	0.067	0.067	0.000	0.000	0.000	0.000
291	A	2129	GLU	-1	-0.915	-0.971	50.939	5.640	5.640	0.000	0.000	0.000	0.000
292	A	2130	PHE	0	-0.006	-0.006	54.007	0.054	0.054	0.000	0.000	0.000	0.000
293	A	2131	ASP	-1	-0.880	-0.935	55.994	5.408	5.408	0.000	0.000	0.000	0.000
294	A	2132	THR	0	-0.097	-0.065	59.108	0.051	0.051	0.000	0.000	0.000	0.000
295	A	2133	PRO	0	0.080	0.035	58.735	-0.095	-0.095	0.000	0.000	0.000	0.000
296	A	2134	THR	0	0.024	0.000	61.335	-0.046	-0.046	0.000	0.000	0.000	0.000
297	A	2135	SER	0	0.002	-0.008	64.081	0.034	0.034	0.000	0.000	0.000	0.000
298	A	2136	GLY	0	-0.019	0.007	65.634	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	2137	LYS	1	0.935	0.968	60.803	-5.314	-5.314	0.000	0.000	0.000	0.000
300	A	2138	HIS	1	0.804	0.892	57.958	-5.430	-5.430	0.000	0.000	0.000	0.000
301	A	2139	ASN	0	0.007	0.005	54.464	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	2140	LEU	0	-0.012	-0.005	52.710	0.013	0.013	0.000	0.000	0.000	0.000
303	A	2141	THR	0	0.016	0.004	46.421	-0.032	-0.032	0.000	0.000	0.000	0.000
304	A	2142	ILE	0	-0.014	-0.010	44.798	-0.065	-0.065	0.000	0.000	0.000	0.000
305	A	2143	TRP	0	0.044	0.015	42.012	-0.050	-0.050	0.000	0.000	0.000	0.000
306	A	2144	CYS	0	-0.073	-0.026	38.931	-0.069	-0.069	0.000	0.000	0.000	0.000
307	A	2145	VAL	0	0.027	0.010	37.052	0.087	0.087	0.000	0.000	0.000	0.000
308	A	2146	CYS	0	0.024	0.043	31.891	0.054	0.054	0.000	0.000	0.000	0.000
309	A	2147	ASP	-1	-0.789	-0.896	32.751	9.934	9.934	0.000	0.000	0.000	0.000
310	A	2148	SER	0	-0.045	-0.065	28.337	0.207	0.207	0.000	0.000	0.000	0.000
311	A	2149	TYR	0	0.031	0.008	24.257	0.670	0.670	0.000	0.000	0.000	0.000
312	A	2150	LEU	0	-0.006	-0.002	28.384	-0.377	-0.377	0.000	0.000	0.000	0.000
313	A	2151	ASP	-1	-0.896	-0.949	29.507	10.429	10.429	0.000	0.000	0.000	0.000
314	A	2152	ALA	0	0.042	0.046	30.573	-0.053	-0.053	0.000	0.000	0.000	0.000
315	A	2153	ASP	-1	-0.849	-0.920	32.589	9.060	9.060	0.000	0.000	0.000	0.000
316	A	2154	LYS	1	0.870	0.936	35.218	-9.063	-9.063	0.000	0.000	0.000	0.000
317	A	2155	GLU	-1	-0.949	-0.986	39.248	7.397	7.397	0.000	0.000	0.000	0.000
318	A	2156	LEU	0	-0.003	0.007	42.982	-0.044	-0.044	0.000	0.000	0.000	0.000
319	A	2157	SER	0	0.021	0.012	46.328	-0.074	-0.074	0.000	0.000	0.000	0.000
320	A	2158	PHE	0	-0.020	-0.008	49.747	-0.071	-0.071	0.000	0.000	0.000	0.000
321	A	2159	GLU	-1	-0.939	-0.962	53.160	5.425	5.425	0.000	0.000	0.000	0.000
322	A	2160	ILE	0	-0.017	0.000	56.641	-0.046	-0.046	0.000	0.000	0.000	0.000
323	A	2161	ASN	0	-0.009	-0.042	59.160	-0.111	-0.111	0.000	0.000	0.000	0.000
324	A	2162	VAL	0	-0.052	0.011	61.968	-0.042	-0.042	0.000	0.000	0.000	0.000
325	A	2163	LYS	1	0.908	0.938	64.376	-4.936	-4.936	0.000	0.000	0.000	0.000

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