FMO DATABASE

FMODB ID: 9MGR2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1807151.325708
FMO2-HF: Nuclear repulsion	1730896.367583
FMO2-HF: Total energy	-76254.958125
FMO2-MP2: Total energy	-76479.435644

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.
-6.321	-3.567	0.615	-1.452	-1.919	0

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 : 0.046 / q_NPA : 0.011

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	0.098	0.036	3.810	-1.216	-0.283	-0.005	-0.514	-0.414	0.001
4	A	1693	PHE	0	-0.018	0.003	6.525	0.168	0.168	0.000	0.000	0.000	0.000
5	A	1694	GLN	0	-0.009	-0.013	2.523	-1.428	-0.592	0.443	-0.496	-0.784	0.002
6	A	1695	LEU	0	0.039	0.043	4.107	-0.530	-0.362	-0.001	-0.031	-0.136	0.000
7	A	1696	LYS	1	0.918	0.977	5.364	0.601	0.652	-0.001	-0.001	-0.050	0.000
8	A	1697	ARG	1	0.815	0.907	7.473	0.005	0.005	0.000	0.000	0.000	0.000
9	A	1698	GLU	-1	-0.938	-0.980	5.984	-1.452	-1.452	0.000	0.000	0.000	0.000
10	A	1699	THR	0	0.009	-0.002	8.207	0.061	0.061	0.000	0.000	0.000	0.000
11	A	1700	ASP	-1	-0.801	-0.886	10.923	-0.062	-0.062	0.000	0.000	0.000	0.000
12	A	1701	ASP	-1	-0.925	-0.974	11.383	0.060	0.060	0.000	0.000	0.000	0.000
13	A	1702	LEU	0	-0.070	-0.034	12.562	0.019	0.019	0.000	0.000	0.000	0.000
14	A	1703	GLU	-1	-0.832	-0.926	14.265	-0.251	-0.251	0.000	0.000	0.000	0.000
15	A	1704	GLN	0	-0.066	-0.023	16.361	0.027	0.027	0.000	0.000	0.000	0.000
16	A	1705	TRP	0	-0.011	-0.005	16.666	0.010	0.010	0.000	0.000	0.000	0.000
17	A	1706	ILE	0	0.026	0.012	17.390	0.016	0.016	0.000	0.000	0.000	0.000
18	A	1707	SER	0	0.078	0.028	20.119	0.016	0.016	0.000	0.000	0.000	0.000
19	A	1708	GLU	-1	-0.931	-0.953	20.118	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	1709	LYS	1	0.767	0.869	20.358	0.092	0.092	0.000	0.000	0.000	0.000
21	A	1710	GLU	-1	-0.802	-0.911	23.060	-0.112	-0.112	0.000	0.000	0.000	0.000
22	A	1711	LEU	0	-0.023	0.008	26.268	0.008	0.008	0.000	0.000	0.000	0.000
23	A	1712	VAL	0	-0.071	-0.035	27.782	0.006	0.006	0.000	0.000	0.000	0.000
24	A	1713	ALA	0	-0.029	-0.020	28.390	0.005	0.005	0.000	0.000	0.000	0.000
25	A	1714	SER	0	0.012	-0.008	29.804	0.001	0.001	0.000	0.000	0.000	0.000
26	A	1715	SER	0	-0.050	-0.009	32.175	0.005	0.005	0.000	0.000	0.000	0.000
27	A	1716	PRO	0	0.030	0.010	34.597	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	1717	GLU	-1	-0.861	-0.917	37.855	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	1718	MET	0	0.018	0.015	37.174	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	1719	GLY	0	-0.006	0.000	41.135	0.000	0.000	0.000	0.000	0.000	0.000
31	A	1720	GLN	0	-0.073	-0.054	43.657	0.000	0.000	0.000	0.000	0.000	0.000
32	A	1721	ASP	-1	-0.836	-0.914	46.939	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	1722	PHE	0	0.025	0.002	46.892	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	1723	ASP	-1	-0.909	-0.930	45.896	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	1724	HIS	0	0.038	0.022	41.866	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	1725	VAL	0	-0.004	-0.006	42.298	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	1726	THR	0	-0.032	-0.025	41.621	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	1727	LEU	0	-0.014	-0.013	40.298	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	1728	LEU	0	-0.070	-0.022	37.784	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	1729	ARG	1	0.813	0.885	36.773	0.030	0.030	0.000	0.000	0.000	0.000
41	A	1730	ASP	-1	-0.814	-0.879	36.408	-0.037	-0.037	0.000	0.000	0.000	0.000
42	A	1731	LYS	1	0.986	0.993	32.685	0.020	0.020	0.000	0.000	0.000	0.000
43	A	1732	PHE	0	0.005	-0.002	31.050	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	1733	ARG	1	0.889	0.933	31.707	0.049	0.049	0.000	0.000	0.000	0.000
45	A	1734	ASP	-1	-0.846	-0.908	30.968	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	1735	PHE	0	-0.014	-0.007	26.352	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	1736	ALA	0	0.024	0.017	26.900	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	1737	ARG	1	0.707	0.825	26.729	0.042	0.042	0.000	0.000	0.000	0.000
49	A	1738	GLU	-1	-0.826	-0.895	24.528	-0.063	-0.063	0.000	0.000	0.000	0.000
50	A	1739	THR	0	-0.035	-0.023	22.579	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	1740	GLY	0	0.029	0.013	21.776	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	1741	ALA	0	-0.028	-0.016	21.695	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	1742	ILE	0	-0.010	-0.012	17.622	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	1743	GLY	0	0.011	0.002	17.050	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	1744	GLN	0	-0.006	-0.004	16.930	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	1745	GLU	-1	-0.951	-0.964	14.611	-0.234	-0.234	0.000	0.000	0.000	0.000
57	A	1746	ARG	1	0.879	0.934	11.738	0.180	0.180	0.000	0.000	0.000	0.000
58	A	1747	VAL	0	0.055	0.030	12.329	-0.104	-0.104	0.000	0.000	0.000	0.000
59	A	1748	ASP	-1	-0.848	-0.903	14.084	-0.361	-0.361	0.000	0.000	0.000	0.000
60	A	1749	ASN	0	-0.117	-0.068	9.919	-0.079	-0.079	0.000	0.000	0.000	0.000
61	A	1750	VAL	0	0.037	0.026	8.762	-0.177	-0.177	0.000	0.000	0.000	0.000
62	A	1751	ASN	0	-0.001	-0.004	10.225	-0.097	-0.097	0.000	0.000	0.000	0.000
63	A	1752	ALA	0	0.067	0.036	11.517	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	1753	PHE	0	-0.120	-0.074	3.019	-0.744	0.022	0.179	-0.410	-0.535	-0.003
65	A	1754	ILE	0	0.027	0.007	8.230	-0.091	-0.091	0.000	0.000	0.000	0.000
66	A	1755	GLU	-1	-0.841	-0.919	10.189	-0.400	-0.400	0.000	0.000	0.000	0.000
67	A	1756	ARG	1	0.949	0.980	8.578	0.769	0.769	0.000	0.000	0.000	0.000
68	A	1757	LEU	0	-0.057	-0.019	6.171	0.051	0.051	0.000	0.000	0.000	0.000
69	A	1758	ILE	0	-0.011	-0.007	10.231	0.099	0.099	0.000	0.000	0.000	0.000
70	A	1759	ASP	-1	-0.927	-0.958	13.928	-0.356	-0.356	0.000	0.000	0.000	0.000
71	A	1760	ALA	0	-0.123	-0.061	11.700	0.059	0.059	0.000	0.000	0.000	0.000
72	A	1761	GLY	0	-0.029	-0.011	13.778	0.028	0.028	0.000	0.000	0.000	0.000
73	A	1762	HIS	0	-0.030	-0.008	9.679	0.061	0.061	0.000	0.000	0.000	0.000
74	A	1763	SER	0	-0.032	-0.047	13.306	0.020	0.020	0.000	0.000	0.000	0.000
75	A	1764	GLU	-1	-0.870	-0.922	11.820	-0.336	-0.336	0.000	0.000	0.000	0.000
76	A	1765	ALA	0	0.001	0.005	13.672	-0.037	-0.037	0.000	0.000	0.000	0.000
77	A	1766	ALA	0	-0.004	-0.006	14.574	0.005	0.005	0.000	0.000	0.000	0.000
78	A	1767	THR	0	-0.015	-0.018	14.021	0.025	0.025	0.000	0.000	0.000	0.000
79	A	1768	ILE	0	-0.016	-0.011	9.737	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	1769	ALA	0	0.010	0.006	12.862	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	1770	GLU	-1	-0.934	-0.963	15.826	-0.240	-0.240	0.000	0.000	0.000	0.000
82	A	1771	TRP	0	-0.028	-0.028	8.997	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	1772	LYS	1	0.800	0.900	14.206	0.443	0.443	0.000	0.000	0.000	0.000
84	A	1773	ASP	-1	-0.876	-0.946	14.935	-0.301	-0.301	0.000	0.000	0.000	0.000
85	A	1774	GLY	0	0.025	0.025	18.005	0.030	0.030	0.000	0.000	0.000	0.000
86	A	1775	LEU	0	0.014	0.004	13.113	0.023	0.023	0.000	0.000	0.000	0.000
87	A	1776	ASN	0	-0.075	-0.046	16.988	0.021	0.021	0.000	0.000	0.000	0.000
88	A	1777	GLU	-1	-0.979	-0.971	19.342	-0.149	-0.149	0.000	0.000	0.000	0.000
89	A	1778	MET	0	0.052	0.022	19.768	0.010	0.010	0.000	0.000	0.000	0.000
90	A	1779	TRP	0	-0.065	-0.036	19.129	0.021	0.021	0.000	0.000	0.000	0.000
91	A	1780	ALA	0	-0.012	-0.006	21.196	0.016	0.016	0.000	0.000	0.000	0.000
92	A	1781	ASP	-1	-0.852	-0.917	24.501	-0.116	-0.116	0.000	0.000	0.000	0.000
93	A	1782	LEU	0	-0.059	-0.032	21.956	0.015	0.015	0.000	0.000	0.000	0.000
94	A	1783	LEU	0	-0.034	-0.018	23.503	0.015	0.015	0.000	0.000	0.000	0.000
95	A	1784	GLU	-1	-0.919	-0.951	26.643	-0.086	-0.086	0.000	0.000	0.000	0.000
96	A	1785	LEU	0	-0.001	0.005	27.863	0.011	0.011	0.000	0.000	0.000	0.000
97	A	1786	ILE	0	-0.040	-0.028	25.908	0.011	0.011	0.000	0.000	0.000	0.000
98	A	1787	ASP	-1	-0.889	-0.924	30.084	-0.071	-0.071	0.000	0.000	0.000	0.000
99	A	1788	THR	0	0.019	-0.005	32.559	0.008	0.008	0.000	0.000	0.000	0.000
100	A	1789	ARG	1	0.820	0.898	33.034	0.050	0.050	0.000	0.000	0.000	0.000
101	A	1790	MET	0	0.001	0.010	31.990	0.006	0.006	0.000	0.000	0.000	0.000
102	A	1791	GLN	0	-0.058	-0.043	35.630	0.009	0.009	0.000	0.000	0.000	0.000
103	A	1792	LEU	0	-0.010	-0.004	37.748	0.005	0.005	0.000	0.000	0.000	0.000
104	A	1793	LEU	0	-0.007	-0.007	36.032	0.004	0.004	0.000	0.000	0.000	0.000
105	A	1794	ALA	0	-0.034	-0.006	39.834	0.003	0.003	0.000	0.000	0.000	0.000
106	A	1795	ALA	0	0.020	0.002	41.646	0.003	0.003	0.000	0.000	0.000	0.000
107	A	1796	SER	0	-0.031	-0.023	43.062	0.003	0.003	0.000	0.000	0.000	0.000
108	A	1797	TYR	0	0.006	-0.008	43.150	0.002	0.002	0.000	0.000	0.000	0.000
109	A	1798	ASP	-1	-0.761	-0.853	45.071	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	1799	LEU	0	0.014	0.018	47.616	0.001	0.001	0.000	0.000	0.000	0.000
111	A	1800	HIS	0	-0.031	-0.023	46.669	0.003	0.003	0.000	0.000	0.000	0.000
112	A	1801	ARG	1	0.853	0.926	48.778	0.029	0.029	0.000	0.000	0.000	0.000
113	A	1802	TYR	0	-0.069	-0.019	50.648	0.001	0.001	0.000	0.000	0.000	0.000
114	A	1803	PHE	0	0.038	-0.005	52.441	0.001	0.001	0.000	0.000	0.000	0.000
115	A	1804	TYR	0	-0.094	-0.056	53.006	0.001	0.001	0.000	0.000	0.000	0.000
116	A	1805	THR	0	-0.016	-0.044	54.035	0.001	0.001	0.000	0.000	0.000	0.000
117	A	1806	GLY	0	0.044	0.020	56.454	0.001	0.001	0.000	0.000	0.000	0.000
118	A	1807	ALA	0	-0.045	-0.017	58.468	0.001	0.001	0.000	0.000	0.000	0.000
119	A	1808	GLU	-1	-0.904	-0.929	57.276	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	1809	ILE	0	0.013	0.001	59.592	0.001	0.001	0.000	0.000	0.000	0.000
121	A	1810	LEU	0	-0.010	0.000	62.362	0.001	0.001	0.000	0.000	0.000	0.000
122	A	1811	GLY	0	-0.016	0.000	63.659	0.001	0.001	0.000	0.000	0.000	0.000
123	A	1812	LEU	0	-0.038	-0.021	61.856	0.001	0.001	0.000	0.000	0.000	0.000
124	A	1813	ILE	0	-0.007	-0.014	65.897	0.000	0.000	0.000	0.000	0.000	0.000
125	A	1814	ASP	-1	-0.876	-0.921	68.216	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	1815	GLU	-1	-0.844	-0.907	68.743	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	1816	LYS	1	0.748	0.853	70.153	0.012	0.012	0.000	0.000	0.000	0.000
128	A	1817	HIS	0	-0.001	0.010	72.074	0.000	0.000	0.000	0.000	0.000	0.000
129	A	1818	ARG	1	0.726	0.827	68.882	0.010	0.010	0.000	0.000	0.000	0.000
130	A	1819	GLU	-1	-0.928	-0.942	73.628	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	1820	LEU	0	0.018	0.008	76.875	0.000	0.000	0.000	0.000	0.000	0.000
132	A	1821	PRO	0	-0.075	-0.032	78.764	0.000	0.000	0.000	0.000	0.000	0.000
133	A	1835	HIS	0	0.123	0.060	81.308	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1836	ARG	1	0.900	0.929	81.336	0.007	0.007	0.000	0.000	0.000	0.000
135	A	1837	VAL	0	0.028	0.005	76.574	0.000	0.000	0.000	0.000	0.000	0.000
136	A	1838	HIS	0	-0.021	0.000	76.587	0.000	0.000	0.000	0.000	0.000	0.000
137	A	1839	THR	0	0.050	0.011	76.251	0.000	0.000	0.000	0.000	0.000	0.000
138	A	1840	ALA	0	-0.073	-0.032	72.522	0.000	0.000	0.000	0.000	0.000	0.000
139	A	1841	PHE	0	0.070	0.035	72.027	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	1842	GLU	-1	-0.856	-0.917	72.750	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	1843	ARG	1	0.889	0.933	69.770	0.012	0.012	0.000	0.000	0.000	0.000
142	A	1844	GLU	-1	-0.864	-0.915	67.708	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	1845	LEU	0	0.059	0.036	67.945	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	1846	HIS	0	-0.018	-0.012	67.825	0.000	0.000	0.000	0.000	0.000	0.000
145	A	1847	LEU	0	-0.038	-0.022	62.142	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	1848	LEU	0	0.047	0.021	64.314	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	1849	GLY	0	0.055	0.028	65.057	0.000	0.000	0.000	0.000	0.000	0.000
148	A	1850	VAL	0	-0.076	-0.035	61.468	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	1851	GLN	0	-0.010	-0.007	59.336	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	1852	VAL	0	0.012	0.002	60.718	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	1853	GLN	0	-0.045	-0.020	61.310	0.000	0.000	0.000	0.000	0.000	0.000
152	A	1854	GLN	0	-0.035	-0.020	55.904	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	1855	PHE	0	0.001	0.004	57.317	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	1856	GLN	0	0.037	0.005	58.192	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	1857	ASP	-1	-0.869	-0.911	57.024	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	1858	VAL	0	-0.077	-0.041	52.801	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	1859	ALA	0	0.048	0.023	54.268	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	1860	THR	0	-0.044	-0.019	56.093	0.000	0.000	0.000	0.000	0.000	0.000
159	A	1861	ARG	1	0.846	0.898	49.131	0.032	0.032	0.000	0.000	0.000	0.000
160	A	1862	LEU	0	-0.013	0.004	49.641	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	1863	GLN	0	-0.023	-0.031	51.856	0.000	0.000	0.000	0.000	0.000	0.000
162	A	1864	THR	0	-0.109	-0.055	51.579	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	1865	ALA	0	-0.011	0.000	47.539	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	1866	TYR	0	-0.043	-0.033	46.889	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	1867	ALA	0	0.043	0.016	50.865	0.000	0.000	0.000	0.000	0.000	0.000
166	A	1868	GLY	0	-0.015	-0.015	53.412	0.000	0.000	0.000	0.000	0.000	0.000
167	A	1869	GLU	-1	-0.871	-0.937	54.459	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	1870	LYS	1	0.926	0.977	47.124	0.030	0.030	0.000	0.000	0.000	0.000
169	A	1871	ALA	0	-0.007	0.009	53.657	0.000	0.000	0.000	0.000	0.000	0.000
170	A	1872	GLU	-1	-0.783	-0.882	55.663	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	1873	ALA	0	-0.003	0.008	55.789	0.001	0.001	0.000	0.000	0.000	0.000
172	A	1874	ILE	0	-0.065	-0.030	52.581	0.001	0.001	0.000	0.000	0.000	0.000
173	A	1875	GLN	0	-0.011	-0.004	57.085	0.000	0.000	0.000	0.000	0.000	0.000
174	A	1876	ASN	0	-0.065	-0.047	60.459	0.001	0.001	0.000	0.000	0.000	0.000
175	A	1877	LYS	1	0.813	0.884	58.589	0.017	0.017	0.000	0.000	0.000	0.000
176	A	1878	GLU	-1	-0.846	-0.903	60.257	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	1879	GLN	0	0.017	0.012	61.840	0.001	0.001	0.000	0.000	0.000	0.000
178	A	1880	GLU	-1	-0.837	-0.895	63.480	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	1881	VAL	0	-0.004	-0.001	61.920	0.001	0.001	0.000	0.000	0.000	0.000
180	A	1882	SER	0	-0.034	-0.042	65.106	0.000	0.000	0.000	0.000	0.000	0.000
181	A	1883	ALA	0	-0.011	0.000	67.185	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1884	ALA	0	0.008	0.008	67.864	0.001	0.001	0.000	0.000	0.000	0.000
183	A	1885	TRP	0	0.017	0.007	67.694	0.001	0.001	0.000	0.000	0.000	0.000
184	A	1886	GLN	0	-0.022	-0.015	69.766	0.000	0.000	0.000	0.000	0.000	0.000
185	A	1887	ALA	0	-0.007	-0.006	72.760	0.000	0.000	0.000	0.000	0.000	0.000
186	A	1888	LEU	0	0.020	0.018	70.743	0.000	0.000	0.000	0.000	0.000	0.000
187	A	1889	LEU	0	-0.028	-0.026	72.110	0.000	0.000	0.000	0.000	0.000	0.000
188	A	1890	ASP	-1	-0.990	-0.982	75.370	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	1891	ALA	0	-0.013	-0.004	77.436	0.000	0.000	0.000	0.000	0.000	0.000
190	A	1892	CYS	0	-0.123	-0.049	76.503	0.000	0.000	0.000	0.000	0.000	0.000
191	A	1893	ALA	0	-0.069	-0.030	79.097	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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