FMO DATABASE

FMODB ID: 37QML

Calculation Name: 3EDU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EDU

Chain ID: A

ChEMBL ID:

UniProt ID: P11277

Base Structure: X-ray

Registration Date: 2023-09-26

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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1806565.132816
FMO2-HF: Nuclear repulsion	1730311.665425
FMO2-HF: Total energy	-76253.467391
FMO2-MP2: Total energy	-76478.203024

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:1690:GLY)

Summations of interaction energy for fragment #1(A:1690:GLY)

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.
-5.84	-3.463	0.108	-1.196	-1.287	0.003

Interaction energy analysis for fragmet #1(A:1690:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.006

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	1692	LEU	0	0.125	0.049	3.790	-1.523	-0.475	-0.009	-0.680	-0.360	0.002
4	A	1693	PHE	0	-0.038	-0.008	6.455	0.232	0.232	0.000	0.000	0.000	0.000
5	A	1694	GLN	0	-0.019	-0.023	3.174	-0.889	-0.240	0.076	-0.271	-0.453	0.002
6	A	1695	LEU	0	0.073	0.059	4.161	-0.474	-0.317	-0.001	-0.025	-0.130	0.000
7	A	1696	LYS	1	0.842	0.925	5.328	0.545	0.601	-0.001	-0.001	-0.054	0.000
8	A	1697	ARG	1	0.920	0.959	7.875	-0.183	-0.183	0.000	0.000	0.000	0.000
9	A	1698	GLU	-1	-0.928	-0.961	5.526	-1.353	-1.353	0.000	0.000	0.000	0.000
10	A	1699	THR	0	-0.014	-0.020	8.368	0.012	0.012	0.000	0.000	0.000	0.000
11	A	1700	ASP	-1	-0.813	-0.895	10.688	-0.098	-0.098	0.000	0.000	0.000	0.000
12	A	1701	ASP	-1	-0.946	-0.984	11.596	0.176	0.176	0.000	0.000	0.000	0.000
13	A	1702	LEU	0	-0.078	-0.034	12.464	0.027	0.027	0.000	0.000	0.000	0.000
14	A	1703	GLU	-1	-0.810	-0.922	14.142	-0.256	-0.256	0.000	0.000	0.000	0.000
15	A	1704	GLN	0	-0.017	0.005	16.221	0.012	0.012	0.000	0.000	0.000	0.000
16	A	1705	TRP	0	-0.071	-0.048	16.909	0.013	0.013	0.000	0.000	0.000	0.000
17	A	1706	ILE	0	-0.014	-0.017	17.285	0.011	0.011	0.000	0.000	0.000	0.000
18	A	1707	SER	0	0.036	0.025	20.103	0.010	0.010	0.000	0.000	0.000	0.000
19	A	1708	GLU	-1	-0.987	-0.997	21.171	0.006	0.006	0.000	0.000	0.000	0.000
20	A	1709	LYS	1	0.864	0.937	22.008	0.052	0.052	0.000	0.000	0.000	0.000
21	A	1710	GLU	-1	-0.818	-0.919	23.911	-0.102	-0.102	0.000	0.000	0.000	0.000
22	A	1711	LEU	0	-0.016	-0.002	26.250	0.006	0.006	0.000	0.000	0.000	0.000
23	A	1712	VAL	0	-0.105	-0.046	27.454	0.006	0.006	0.000	0.000	0.000	0.000
24	A	1713	ALA	0	-0.052	-0.036	28.148	0.003	0.003	0.000	0.000	0.000	0.000
25	A	1714	SER	0	0.048	0.029	29.871	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	1715	SER	0	-0.100	-0.031	32.102	0.004	0.004	0.000	0.000	0.000	0.000
27	A	1716	PRO	0	0.041	0.004	34.654	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	1717	GLU	-1	-0.867	-0.923	37.909	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	1718	MET	0	0.008	-0.003	37.729	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	1719	GLY	0	0.012	0.004	41.391	0.000	0.000	0.000	0.000	0.000	0.000
31	A	1720	GLN	0	-0.047	-0.037	43.669	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	1721	ASP	-1	-0.840	-0.917	46.901	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	1722	PHE	0	0.030	-0.003	46.811	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	1723	ASP	-1	-0.903	-0.913	46.422	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	1724	HIS	0	0.037	0.044	41.515	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	1725	VAL	0	-0.027	-0.017	42.238	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	1726	THR	0	-0.042	-0.046	41.551	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	1727	LEU	0	-0.008	-0.005	40.335	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	1728	LEU	0	-0.076	-0.032	37.651	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	1729	ARG	1	0.876	0.959	36.718	0.025	0.025	0.000	0.000	0.000	0.000
41	A	1730	ASP	-1	-0.871	-0.947	36.521	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	1731	LYS	1	0.965	0.979	32.761	0.010	0.010	0.000	0.000	0.000	0.000
43	A	1732	PHE	0	0.004	-0.004	30.635	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	1733	ARG	1	0.901	0.942	31.502	0.044	0.044	0.000	0.000	0.000	0.000
45	A	1734	ASP	-1	-0.873	-0.932	30.767	-0.032	-0.032	0.000	0.000	0.000	0.000
46	A	1735	PHE	0	0.013	0.008	26.167	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	1736	ALA	0	0.019	0.016	26.815	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	1737	ARG	1	0.858	0.942	26.450	0.033	0.033	0.000	0.000	0.000	0.000
49	A	1738	GLU	-1	-0.972	-0.992	24.621	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	1739	THR	0	-0.024	-0.032	22.393	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	1740	GLY	0	0.043	0.018	21.498	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	1741	ALA	0	-0.037	-0.017	21.339	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	1742	ILE	0	-0.005	-0.008	17.554	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	1743	GLY	0	0.005	-0.011	16.983	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	1744	GLN	0	-0.006	-0.010	16.734	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	1745	GLU	-1	-0.941	-0.954	14.292	-0.214	-0.214	0.000	0.000	0.000	0.000
57	A	1746	ARG	1	0.893	0.947	12.460	0.086	0.086	0.000	0.000	0.000	0.000
58	A	1747	VAL	0	0.053	0.030	11.970	-0.111	-0.111	0.000	0.000	0.000	0.000
59	A	1748	ASP	-1	-0.846	-0.901	13.362	-0.400	-0.400	0.000	0.000	0.000	0.000
60	A	1749	ASN	0	-0.048	-0.021	9.337	-0.078	-0.078	0.000	0.000	0.000	0.000
61	A	1750	VAL	0	0.010	0.011	8.436	-0.250	-0.250	0.000	0.000	0.000	0.000
62	A	1751	ASN	0	-0.043	-0.028	9.722	-0.116	-0.116	0.000	0.000	0.000	0.000
63	A	1752	ALA	0	0.076	0.034	11.089	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	1753	PHE	0	-0.097	-0.062	3.357	-0.572	-0.105	0.043	-0.219	-0.290	-0.001
65	A	1754	ILE	0	0.013	0.006	8.251	-0.111	-0.111	0.000	0.000	0.000	0.000
66	A	1755	GLU	-1	-0.873	-0.951	10.093	-0.436	-0.436	0.000	0.000	0.000	0.000
67	A	1756	ARG	1	0.927	0.981	8.418	0.933	0.933	0.000	0.000	0.000	0.000
68	A	1757	LEU	0	-0.057	-0.021	6.086	0.099	0.099	0.000	0.000	0.000	0.000
69	A	1758	ILE	0	-0.010	-0.011	10.009	0.118	0.118	0.000	0.000	0.000	0.000
70	A	1759	ASP	-1	-0.910	-0.940	13.581	-0.387	-0.387	0.000	0.000	0.000	0.000
71	A	1760	ALA	0	-0.147	-0.072	11.664	0.070	0.070	0.000	0.000	0.000	0.000
72	A	1761	GLY	0	-0.025	-0.015	13.751	0.035	0.035	0.000	0.000	0.000	0.000
73	A	1762	HIS	0	-0.031	-0.004	9.065	0.103	0.103	0.000	0.000	0.000	0.000
74	A	1763	SER	0	-0.004	-0.015	12.913	0.027	0.027	0.000	0.000	0.000	0.000
75	A	1764	GLU	-1	-0.943	-0.986	12.105	-0.364	-0.364	0.000	0.000	0.000	0.000
76	A	1765	ALA	0	0.009	-0.004	13.763	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	1766	ALA	0	-0.006	-0.001	14.704	0.002	0.002	0.000	0.000	0.000	0.000
78	A	1767	THR	0	0.030	0.015	12.940	0.037	0.037	0.000	0.000	0.000	0.000
79	A	1768	ILE	0	-0.049	-0.019	9.787	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	1769	ALA	0	0.025	0.008	12.674	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	1770	GLU	-1	-0.923	-0.938	15.608	-0.251	-0.251	0.000	0.000	0.000	0.000
82	A	1771	TRP	0	-0.020	-0.032	8.462	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	1772	LYS	1	0.904	0.966	13.462	0.477	0.477	0.000	0.000	0.000	0.000
84	A	1773	ASP	-1	-0.960	-0.983	14.538	-0.301	-0.301	0.000	0.000	0.000	0.000
85	A	1774	GLY	0	0.031	0.023	17.634	0.030	0.030	0.000	0.000	0.000	0.000
86	A	1775	LEU	0	0.030	0.019	12.776	0.022	0.022	0.000	0.000	0.000	0.000
87	A	1776	ASN	0	-0.084	-0.073	16.518	0.026	0.026	0.000	0.000	0.000	0.000
88	A	1777	GLU	-1	-0.961	-0.968	18.743	-0.152	-0.152	0.000	0.000	0.000	0.000
89	A	1778	MET	0	0.051	0.035	19.235	0.016	0.016	0.000	0.000	0.000	0.000
90	A	1779	TRP	0	-0.078	-0.038	18.721	0.027	0.027	0.000	0.000	0.000	0.000
91	A	1780	ALA	0	-0.010	-0.011	20.755	0.018	0.018	0.000	0.000	0.000	0.000
92	A	1781	ASP	-1	-0.822	-0.898	23.879	-0.122	-0.122	0.000	0.000	0.000	0.000
93	A	1782	LEU	0	-0.049	-0.033	21.881	0.017	0.017	0.000	0.000	0.000	0.000
94	A	1783	LEU	0	-0.050	-0.037	23.057	0.017	0.017	0.000	0.000	0.000	0.000
95	A	1784	GLU	-1	-0.927	-0.949	26.208	-0.088	-0.088	0.000	0.000	0.000	0.000
96	A	1785	LEU	0	0.015	0.001	27.518	0.012	0.012	0.000	0.000	0.000	0.000
97	A	1786	ILE	0	-0.064	-0.040	25.687	0.012	0.012	0.000	0.000	0.000	0.000
98	A	1787	ASP	-1	-0.913	-0.937	29.862	-0.069	-0.069	0.000	0.000	0.000	0.000
99	A	1788	THR	0	0.047	0.015	32.111	0.008	0.008	0.000	0.000	0.000	0.000
100	A	1789	ARG	1	0.866	0.939	32.888	0.043	0.043	0.000	0.000	0.000	0.000
101	A	1790	MET	0	-0.033	-0.007	31.615	0.006	0.006	0.000	0.000	0.000	0.000
102	A	1791	GLN	0	-0.045	-0.027	35.260	0.008	0.008	0.000	0.000	0.000	0.000
103	A	1792	LEU	0	-0.008	-0.004	37.578	0.005	0.005	0.000	0.000	0.000	0.000
104	A	1793	LEU	0	-0.004	-0.012	35.925	0.004	0.004	0.000	0.000	0.000	0.000
105	A	1794	ALA	0	-0.037	-0.006	39.602	0.003	0.003	0.000	0.000	0.000	0.000
106	A	1795	ALA	0	0.027	0.018	41.375	0.002	0.002	0.000	0.000	0.000	0.000
107	A	1796	SER	0	-0.032	-0.043	42.823	0.003	0.003	0.000	0.000	0.000	0.000
108	A	1797	TYR	0	-0.005	-0.002	42.963	0.002	0.002	0.000	0.000	0.000	0.000
109	A	1798	ASP	-1	-0.886	-0.964	44.897	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	1799	LEU	0	-0.035	-0.005	47.376	0.002	0.002	0.000	0.000	0.000	0.000
111	A	1800	HIS	0	-0.008	-0.014	46.360	0.003	0.003	0.000	0.000	0.000	0.000
112	A	1801	ARG	1	0.902	0.980	48.573	0.026	0.026	0.000	0.000	0.000	0.000
113	A	1802	TYR	0	-0.077	-0.047	50.504	0.001	0.001	0.000	0.000	0.000	0.000
114	A	1803	PHE	0	0.043	0.001	52.539	0.001	0.001	0.000	0.000	0.000	0.000
115	A	1804	TYR	0	-0.029	-0.004	52.619	0.001	0.001	0.000	0.000	0.000	0.000
116	A	1805	THR	0	-0.004	-0.017	54.024	0.001	0.001	0.000	0.000	0.000	0.000
117	A	1806	GLY	0	0.036	0.021	56.321	0.001	0.001	0.000	0.000	0.000	0.000
118	A	1807	ALA	0	-0.032	-0.010	58.311	0.001	0.001	0.000	0.000	0.000	0.000
119	A	1808	GLU	-1	-0.940	-0.964	57.008	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	1809	ILE	0	-0.004	-0.020	59.632	0.001	0.001	0.000	0.000	0.000	0.000
121	A	1810	LEU	0	-0.042	-0.013	62.276	0.000	0.000	0.000	0.000	0.000	0.000
122	A	1811	GLY	0	0.006	0.004	63.569	0.001	0.001	0.000	0.000	0.000	0.000
123	A	1812	LEU	0	-0.036	-0.022	61.545	0.001	0.001	0.000	0.000	0.000	0.000
124	A	1813	ILE	0	-0.017	-0.012	65.738	0.000	0.000	0.000	0.000	0.000	0.000
125	A	1814	ASP	-1	-0.909	-0.945	68.106	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	1815	GLU	-1	-0.897	-0.959	68.404	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	1816	LYS	1	0.841	0.954	69.571	0.010	0.010	0.000	0.000	0.000	0.000
128	A	1817	HIS	0	-0.023	-0.011	71.875	0.000	0.000	0.000	0.000	0.000	0.000
129	A	1818	ARG	1	0.788	0.885	69.163	0.007	0.007	0.000	0.000	0.000	0.000
130	A	1819	GLU	-1	-0.960	-0.964	72.900	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	1820	LEU	0	0.007	0.012	76.831	0.000	0.000	0.000	0.000	0.000	0.000
132	A	1821	PRO	0	-0.073	-0.036	78.790	0.000	0.000	0.000	0.000	0.000	0.000
133	A	1835	HIS	0	0.085	0.033	81.156	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1836	ARG	1	0.926	0.946	81.117	0.005	0.005	0.000	0.000	0.000	0.000
135	A	1837	VAL	0	0.014	0.007	76.176	0.000	0.000	0.000	0.000	0.000	0.000
136	A	1838	HIS	0	0.019	0.013	76.535	0.000	0.000	0.000	0.000	0.000	0.000
137	A	1839	THR	0	0.015	-0.001	75.907	0.000	0.000	0.000	0.000	0.000	0.000
138	A	1840	ALA	0	-0.058	-0.029	72.407	0.000	0.000	0.000	0.000	0.000	0.000
139	A	1841	PHE	0	0.098	0.042	71.784	0.000	0.000	0.000	0.000	0.000	0.000
140	A	1842	GLU	-1	-0.886	-0.939	72.840	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	1843	ARG	1	0.917	0.941	69.366	0.010	0.010	0.000	0.000	0.000	0.000
142	A	1844	GLU	-1	-0.926	-0.944	67.689	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	1845	LEU	0	0.032	0.008	67.812	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	1846	HIS	0	0.021	-0.003	67.473	0.000	0.000	0.000	0.000	0.000	0.000
145	A	1847	LEU	0	-0.026	-0.010	61.901	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	1848	LEU	0	0.061	0.034	63.838	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	1849	GLY	0	0.044	0.031	64.672	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	1850	VAL	0	-0.040	-0.027	61.296	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	1851	GLN	0	0.025	0.011	59.459	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	1852	VAL	0	-0.030	-0.018	60.546	0.000	0.000	0.000	0.000	0.000	0.000
151	A	1853	GLN	0	-0.046	-0.008	61.454	0.000	0.000	0.000	0.000	0.000	0.000
152	A	1854	GLN	0	-0.006	0.001	54.833	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	1855	PHE	0	-0.036	-0.022	56.803	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	1856	GLN	0	0.021	-0.004	57.943	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	1857	ASP	-1	-0.862	-0.919	56.816	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	1858	VAL	0	-0.130	-0.068	52.418	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	1859	ALA	0	0.053	0.024	54.144	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	1860	THR	0	-0.044	-0.007	55.927	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	1861	ARG	1	0.946	0.973	48.514	0.030	0.030	0.000	0.000	0.000	0.000
160	A	1862	LEU	0	-0.029	-0.015	49.617	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	1863	GLN	0	0.013	-0.006	51.549	0.000	0.000	0.000	0.000	0.000	0.000
162	A	1864	THR	0	-0.101	-0.040	51.219	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	1865	ALA	0	-0.011	-0.007	47.521	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	1866	TYR	0	-0.040	-0.027	47.240	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	1867	ALA	0	0.055	0.019	50.991	0.000	0.000	0.000	0.000	0.000	0.000
166	A	1868	GLY	0	-0.028	-0.023	53.604	0.000	0.000	0.000	0.000	0.000	0.000
167	A	1869	GLU	-1	-0.861	-0.935	54.643	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	1870	LYS	1	0.933	0.972	47.083	0.026	0.026	0.000	0.000	0.000	0.000
169	A	1871	ALA	0	0.003	0.009	53.610	0.000	0.000	0.000	0.000	0.000	0.000
170	A	1872	GLU	-1	-0.858	-0.926	55.331	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	1873	ALA	0	-0.019	-0.004	55.548	0.001	0.001	0.000	0.000	0.000	0.000
172	A	1874	ILE	0	-0.056	-0.038	52.272	0.001	0.001	0.000	0.000	0.000	0.000
173	A	1875	GLN	0	0.000	0.020	56.738	0.000	0.000	0.000	0.000	0.000	0.000
174	A	1876	ASN	0	0.025	0.016	60.014	0.001	0.001	0.000	0.000	0.000	0.000
175	A	1877	LYS	1	0.850	0.940	58.408	0.015	0.015	0.000	0.000	0.000	0.000
176	A	1878	GLU	-1	-0.805	-0.887	59.898	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	1879	GLN	0	0.036	0.012	61.584	0.001	0.001	0.000	0.000	0.000	0.000
178	A	1880	GLU	-1	-0.936	-0.959	63.708	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	1881	VAL	0	-0.003	-0.010	61.670	0.001	0.001	0.000	0.000	0.000	0.000
180	A	1882	SER	0	-0.048	-0.062	64.896	0.000	0.000	0.000	0.000	0.000	0.000
181	A	1883	ALA	0	-0.003	0.004	66.926	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1884	ALA	0	0.000	0.009	67.640	0.001	0.001	0.000	0.000	0.000	0.000
183	A	1885	TRP	0	0.015	0.001	67.565	0.001	0.001	0.000	0.000	0.000	0.000
184	A	1886	GLN	0	-0.018	-0.012	69.605	0.000	0.000	0.000	0.000	0.000	0.000
185	A	1887	ALA	0	0.000	-0.004	72.393	0.000	0.000	0.000	0.000	0.000	0.000
186	A	1888	LEU	0	0.005	0.017	70.707	0.000	0.000	0.000	0.000	0.000	0.000
187	A	1889	LEU	0	-0.069	-0.055	71.572	0.000	0.000	0.000	0.000	0.000	0.000
188	A	1890	ASP	-1	-1.002	-0.982	75.046	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	1891	ALA	0	0.033	0.021	77.177	0.000	0.000	0.000	0.000	0.000	0.000
190	A	1892	CYS	0	-0.129	-0.042	77.043	0.000	0.000	0.000	0.000	0.000	0.000
191	A	1893	ALA	0	-0.045	-0.029	79.045	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1690:GLY)