FMO DATABASE

FMODB ID: L7JV9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1804995.367731
FMO2-HF: Nuclear repulsion	1728740.869936
FMO2-HF: Total energy	-76254.497794
FMO2-MP2: Total energy	-76479.160032

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.
-5.938	-3.291	0.157	-1.358	-1.447	0.002

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 : 0.033 / q_NPA : 0.007

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	0.126	0.047	3.799	-1.356	-0.290	-0.010	-0.692	-0.365	0.003
4	A	1693	PHE	0	-0.025	-0.002	6.500	0.191	0.191	0.000	0.000	0.000	0.000
5	A	1694	GLN	0	-0.024	-0.025	3.164	-0.935	-0.250	0.086	-0.304	-0.467	0.002
6	A	1695	LEU	0	0.068	0.060	4.213	-0.499	-0.347	-0.001	-0.024	-0.127	0.000
7	A	1696	LYS	1	0.836	0.922	5.356	0.440	0.494	-0.001	-0.001	-0.052	0.000
8	A	1697	ARG	1	0.924	0.966	7.998	-0.243	-0.243	0.000	0.000	0.000	0.000
9	A	1698	GLU	-1	-0.940	-0.970	5.628	-1.321	-1.321	0.000	0.000	0.000	0.000
10	A	1699	THR	0	-0.012	-0.028	8.385	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	1700	ASP	-1	-0.822	-0.890	10.702	-0.057	-0.057	0.000	0.000	0.000	0.000
12	A	1701	ASP	-1	-0.930	-0.983	11.693	0.221	0.221	0.000	0.000	0.000	0.000
13	A	1702	LEU	0	-0.086	-0.034	12.405	0.021	0.021	0.000	0.000	0.000	0.000
14	A	1703	GLU	-1	-0.804	-0.915	14.146	-0.231	-0.231	0.000	0.000	0.000	0.000
15	A	1704	GLN	0	-0.059	-0.023	16.235	0.015	0.015	0.000	0.000	0.000	0.000
16	A	1705	TRP	0	-0.041	-0.035	16.928	0.007	0.007	0.000	0.000	0.000	0.000
17	A	1706	ILE	0	0.008	-0.007	17.238	0.010	0.010	0.000	0.000	0.000	0.000
18	A	1707	SER	0	0.057	0.029	20.105	0.008	0.008	0.000	0.000	0.000	0.000
19	A	1708	GLU	-1	-0.950	-0.975	20.738	0.014	0.014	0.000	0.000	0.000	0.000
20	A	1709	LYS	1	0.789	0.905	21.048	0.040	0.040	0.000	0.000	0.000	0.000
21	A	1710	GLU	-1	-0.802	-0.910	23.392	-0.090	-0.090	0.000	0.000	0.000	0.000
22	A	1711	LEU	0	-0.026	0.006	26.252	0.005	0.005	0.000	0.000	0.000	0.000
23	A	1712	VAL	0	-0.086	-0.040	27.542	0.004	0.004	0.000	0.000	0.000	0.000
24	A	1713	ALA	0	-0.048	-0.033	28.088	0.003	0.003	0.000	0.000	0.000	0.000
25	A	1714	SER	0	0.040	0.011	29.761	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	1715	SER	0	-0.070	-0.020	32.103	0.004	0.004	0.000	0.000	0.000	0.000
27	A	1716	PRO	0	0.035	0.015	34.655	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	1717	GLU	-1	-0.862	-0.913	37.922	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	1718	MET	0	0.014	0.010	37.506	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	1719	GLY	0	-0.003	-0.004	41.384	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	1720	GLN	0	-0.073	-0.061	43.663	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	1721	ASP	-1	-0.825	-0.906	46.900	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	1722	PHE	0	0.033	0.000	46.800	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	1723	ASP	-1	-0.910	-0.924	46.253	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	1724	HIS	0	0.041	0.031	41.513	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	1725	VAL	0	-0.020	-0.013	42.165	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	1726	THR	0	-0.015	-0.027	41.535	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	1727	LEU	0	-0.022	-0.010	40.421	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	1728	LEU	0	-0.078	-0.029	37.816	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	1729	ARG	1	0.815	0.900	36.704	0.022	0.022	0.000	0.000	0.000	0.000
41	A	1730	ASP	-1	-0.823	-0.897	36.501	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	1731	LYS	1	0.969	0.987	32.483	0.005	0.005	0.000	0.000	0.000	0.000
43	A	1732	PHE	0	0.004	-0.007	30.666	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	1733	ARG	1	0.888	0.936	31.483	0.041	0.041	0.000	0.000	0.000	0.000
45	A	1734	ASP	-1	-0.815	-0.889	30.773	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	1735	PHE	0	-0.005	0.002	26.112	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	1736	ALA	0	0.014	0.005	26.795	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	1737	ARG	1	0.752	0.863	26.425	0.027	0.027	0.000	0.000	0.000	0.000
49	A	1738	GLU	-1	-0.897	-0.948	24.647	-0.033	-0.033	0.000	0.000	0.000	0.000
50	A	1739	THR	0	-0.019	-0.016	22.361	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	1740	GLY	0	0.044	0.016	21.475	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	1741	ALA	0	-0.043	-0.019	21.309	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	1742	ILE	0	-0.006	-0.011	17.561	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	1743	GLY	0	0.009	-0.007	16.955	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	1744	GLN	0	-0.005	0.000	16.709	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	1745	GLU	-1	-0.936	-0.955	14.235	-0.210	-0.210	0.000	0.000	0.000	0.000
57	A	1746	ARG	1	0.934	0.969	12.211	0.067	0.067	0.000	0.000	0.000	0.000
58	A	1747	VAL	0	0.062	0.035	11.943	-0.106	-0.106	0.000	0.000	0.000	0.000
59	A	1748	ASP	-1	-0.856	-0.905	13.333	-0.393	-0.393	0.000	0.000	0.000	0.000
60	A	1749	ASN	0	-0.108	-0.059	9.312	-0.123	-0.123	0.000	0.000	0.000	0.000
61	A	1750	VAL	0	0.028	0.021	8.460	-0.244	-0.244	0.000	0.000	0.000	0.000
62	A	1751	ASN	0	-0.006	-0.014	9.696	-0.128	-0.128	0.000	0.000	0.000	0.000
63	A	1752	ALA	0	0.045	0.019	11.140	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	1753	PHE	0	-0.090	-0.054	3.217	-0.680	0.010	0.083	-0.337	-0.436	-0.003
65	A	1754	ILE	0	0.028	0.014	8.252	-0.112	-0.112	0.000	0.000	0.000	0.000
66	A	1755	GLU	-1	-0.829	-0.919	10.094	-0.417	-0.417	0.000	0.000	0.000	0.000
67	A	1756	ARG	1	0.932	0.976	8.393	0.935	0.935	0.000	0.000	0.000	0.000
68	A	1757	LEU	0	-0.058	-0.021	6.044	0.102	0.102	0.000	0.000	0.000	0.000
69	A	1758	ILE	0	-0.011	-0.011	10.009	0.118	0.118	0.000	0.000	0.000	0.000
70	A	1759	ASP	-1	-0.910	-0.942	13.581	-0.381	-0.381	0.000	0.000	0.000	0.000
71	A	1760	ALA	0	-0.149	-0.071	11.631	0.069	0.069	0.000	0.000	0.000	0.000
72	A	1761	GLY	0	-0.024	-0.014	13.750	0.035	0.035	0.000	0.000	0.000	0.000
73	A	1762	HIS	0	-0.042	-0.015	9.236	0.067	0.067	0.000	0.000	0.000	0.000
74	A	1763	SER	0	-0.026	-0.046	12.913	0.024	0.024	0.000	0.000	0.000	0.000
75	A	1764	GLU	-1	-0.907	-0.942	12.085	-0.345	-0.345	0.000	0.000	0.000	0.000
76	A	1765	ALA	0	0.009	-0.002	13.765	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	1766	ALA	0	-0.008	-0.004	14.705	0.003	0.003	0.000	0.000	0.000	0.000
78	A	1767	THR	0	0.020	0.007	13.562	0.035	0.035	0.000	0.000	0.000	0.000
79	A	1768	ILE	0	-0.022	-0.009	9.764	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	1769	ALA	0	0.026	0.011	12.687	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	1770	GLU	-1	-0.920	-0.944	15.611	-0.238	-0.238	0.000	0.000	0.000	0.000
82	A	1771	TRP	0	-0.039	-0.036	8.591	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	1772	LYS	1	0.813	0.913	13.461	0.484	0.484	0.000	0.000	0.000	0.000
84	A	1773	ASP	-1	-0.939	-0.976	14.536	-0.288	-0.288	0.000	0.000	0.000	0.000
85	A	1774	GLY	0	0.031	0.025	17.638	0.029	0.029	0.000	0.000	0.000	0.000
86	A	1775	LEU	0	0.022	0.012	12.671	0.022	0.022	0.000	0.000	0.000	0.000
87	A	1776	ASN	0	-0.074	-0.059	16.519	0.029	0.029	0.000	0.000	0.000	0.000
88	A	1777	GLU	-1	-0.962	-0.970	18.734	-0.143	-0.143	0.000	0.000	0.000	0.000
89	A	1778	MET	0	0.053	0.030	19.229	0.017	0.017	0.000	0.000	0.000	0.000
90	A	1779	TRP	0	-0.064	-0.034	18.676	0.027	0.027	0.000	0.000	0.000	0.000
91	A	1780	ALA	0	-0.010	-0.007	20.745	0.017	0.017	0.000	0.000	0.000	0.000
92	A	1781	ASP	-1	-0.843	-0.911	23.867	-0.106	-0.106	0.000	0.000	0.000	0.000
93	A	1782	LEU	0	-0.065	-0.036	21.775	0.016	0.016	0.000	0.000	0.000	0.000
94	A	1783	LEU	0	-0.046	-0.033	22.939	0.015	0.015	0.000	0.000	0.000	0.000
95	A	1784	GLU	-1	-0.926	-0.949	26.192	-0.081	-0.081	0.000	0.000	0.000	0.000
96	A	1785	LEU	0	0.017	0.009	27.709	0.011	0.011	0.000	0.000	0.000	0.000
97	A	1786	ILE	0	-0.049	-0.032	25.735	0.011	0.011	0.000	0.000	0.000	0.000
98	A	1787	ASP	-1	-0.901	-0.929	29.848	-0.065	-0.065	0.000	0.000	0.000	0.000
99	A	1788	THR	0	0.024	-0.003	32.093	0.007	0.007	0.000	0.000	0.000	0.000
100	A	1789	ARG	1	0.839	0.908	32.904	0.038	0.038	0.000	0.000	0.000	0.000
101	A	1790	MET	0	-0.006	0.008	31.590	0.006	0.006	0.000	0.000	0.000	0.000
102	A	1791	GLN	0	-0.044	-0.028	35.242	0.008	0.008	0.000	0.000	0.000	0.000
103	A	1792	LEU	0	-0.011	-0.005	37.474	0.004	0.004	0.000	0.000	0.000	0.000
104	A	1793	LEU	0	-0.008	-0.011	35.872	0.004	0.004	0.000	0.000	0.000	0.000
105	A	1794	ALA	0	-0.026	-0.002	39.577	0.003	0.003	0.000	0.000	0.000	0.000
106	A	1795	ALA	0	0.009	0.004	41.356	0.002	0.002	0.000	0.000	0.000	0.000
107	A	1796	SER	0	-0.028	-0.030	42.885	0.003	0.003	0.000	0.000	0.000	0.000
108	A	1797	TYR	0	-0.003	-0.006	42.922	0.002	0.002	0.000	0.000	0.000	0.000
109	A	1798	ASP	-1	-0.753	-0.863	44.879	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	1799	LEU	0	-0.016	0.006	47.362	0.001	0.001	0.000	0.000	0.000	0.000
111	A	1800	HIS	0	-0.017	-0.021	46.433	0.003	0.003	0.000	0.000	0.000	0.000
112	A	1801	ARG	1	0.859	0.936	48.669	0.024	0.024	0.000	0.000	0.000	0.000
113	A	1802	TYR	0	-0.062	-0.031	50.485	0.001	0.001	0.000	0.000	0.000	0.000
114	A	1803	PHE	0	0.036	0.002	52.428	0.001	0.001	0.000	0.000	0.000	0.000
115	A	1804	TYR	0	-0.086	-0.045	52.681	0.001	0.001	0.000	0.000	0.000	0.000
116	A	1805	THR	0	-0.015	-0.035	53.935	0.000	0.000	0.000	0.000	0.000	0.000
117	A	1806	GLY	0	0.040	0.019	56.300	0.001	0.001	0.000	0.000	0.000	0.000
118	A	1807	ALA	0	-0.043	-0.014	58.297	0.001	0.001	0.000	0.000	0.000	0.000
119	A	1808	GLU	-1	-0.885	-0.926	57.055	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	1809	ILE	0	0.000	-0.016	59.499	0.000	0.000	0.000	0.000	0.000	0.000
121	A	1810	LEU	0	-0.042	-0.012	62.167	0.000	0.000	0.000	0.000	0.000	0.000
122	A	1811	GLY	0	-0.007	-0.003	63.551	0.001	0.001	0.000	0.000	0.000	0.000
123	A	1812	LEU	0	-0.031	-0.019	61.601	0.000	0.000	0.000	0.000	0.000	0.000
124	A	1813	ILE	0	-0.005	-0.008	65.715	0.000	0.000	0.000	0.000	0.000	0.000
125	A	1814	ASP	-1	-0.868	-0.916	68.086	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	1815	GLU	-1	-0.882	-0.931	68.434	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	1816	LYS	1	0.769	0.867	69.854	0.009	0.009	0.000	0.000	0.000	0.000
128	A	1817	HIS	0	-0.009	-0.002	71.851	0.000	0.000	0.000	0.000	0.000	0.000
129	A	1818	ARG	1	0.750	0.837	69.105	0.007	0.007	0.000	0.000	0.000	0.000
130	A	1819	GLU	-1	-0.919	-0.940	73.416	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	1820	LEU	0	0.013	0.016	76.807	0.000	0.000	0.000	0.000	0.000	0.000
132	A	1821	PRO	0	-0.073	-0.036	78.791	0.000	0.000	0.000	0.000	0.000	0.000
133	A	1835	HIS	0	0.106	0.058	81.128	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1836	ARG	1	0.902	0.921	81.128	0.005	0.005	0.000	0.000	0.000	0.000
135	A	1837	VAL	0	0.009	0.001	76.119	0.000	0.000	0.000	0.000	0.000	0.000
136	A	1838	HIS	0	0.026	0.016	76.503	0.000	0.000	0.000	0.000	0.000	0.000
137	A	1839	THR	0	0.034	0.013	75.906	0.000	0.000	0.000	0.000	0.000	0.000
138	A	1840	ALA	0	-0.062	-0.034	72.407	0.000	0.000	0.000	0.000	0.000	0.000
139	A	1841	PHE	0	0.062	0.029	71.753	0.000	0.000	0.000	0.000	0.000	0.000
140	A	1842	GLU	-1	-0.892	-0.940	72.810	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	1843	ARG	1	0.894	0.935	69.336	0.009	0.009	0.000	0.000	0.000	0.000
142	A	1844	GLU	-1	-0.879	-0.908	67.442	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	1845	LEU	0	0.059	0.030	67.782	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	1846	HIS	0	-0.003	-0.005	67.398	0.000	0.000	0.000	0.000	0.000	0.000
145	A	1847	LEU	0	-0.019	-0.008	61.795	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	1848	LEU	0	0.063	0.035	63.883	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	1849	GLY	0	0.056	0.033	64.645	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	1850	VAL	0	-0.054	-0.034	61.313	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	1851	GLN	0	0.011	0.004	59.102	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	1852	VAL	0	-0.023	-0.013	60.520	0.000	0.000	0.000	0.000	0.000	0.000
151	A	1853	GLN	0	-0.053	-0.021	61.070	0.000	0.000	0.000	0.000	0.000	0.000
152	A	1854	GLN	0	-0.044	-0.022	55.726	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	1855	PHE	0	-0.012	-0.001	56.966	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	1856	GLN	0	0.026	-0.004	57.922	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	1857	ASP	-1	-0.863	-0.910	56.796	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	1858	VAL	0	-0.098	-0.052	52.371	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	1859	ALA	0	0.042	0.022	54.124	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	1860	THR	0	-0.048	-0.020	55.909	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	1861	ARG	1	0.854	0.917	48.453	0.028	0.028	0.000	0.000	0.000	0.000
160	A	1862	LEU	0	-0.014	-0.004	49.584	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	1863	GLN	0	-0.004	-0.010	51.534	0.000	0.000	0.000	0.000	0.000	0.000
162	A	1864	THR	0	-0.100	-0.048	51.410	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	1865	ALA	0	-0.024	-0.013	47.498	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	1866	TYR	0	-0.042	-0.028	46.986	0.000	0.000	0.000	0.000	0.000	0.000
165	A	1867	ALA	0	0.057	0.020	50.982	0.000	0.000	0.000	0.000	0.000	0.000
166	A	1868	GLY	0	-0.025	-0.021	53.598	0.000	0.000	0.000	0.000	0.000	0.000
167	A	1869	GLU	-1	-0.860	-0.938	54.600	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	1870	LYS	1	0.938	0.979	47.140	0.023	0.023	0.000	0.000	0.000	0.000
169	A	1871	ALA	0	-0.002	0.008	53.604	0.000	0.000	0.000	0.000	0.000	0.000
170	A	1872	GLU	-1	-0.783	-0.886	55.322	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	1873	ALA	0	-0.004	0.011	55.559	0.001	0.001	0.000	0.000	0.000	0.000
172	A	1874	ILE	0	-0.059	-0.032	52.225	0.000	0.000	0.000	0.000	0.000	0.000
173	A	1875	GLN	0	-0.013	0.004	56.725	0.000	0.000	0.000	0.000	0.000	0.000
174	A	1876	ASN	0	-0.063	-0.042	60.001	0.001	0.001	0.000	0.000	0.000	0.000
175	A	1877	LYS	1	0.816	0.897	58.504	0.013	0.013	0.000	0.000	0.000	0.000
176	A	1878	GLU	-1	-0.851	-0.914	59.903	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	1879	GLN	0	0.016	0.008	61.568	0.001	0.001	0.000	0.000	0.000	0.000
178	A	1880	GLU	-1	-0.843	-0.896	63.547	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	1881	VAL	0	-0.007	-0.009	61.651	0.001	0.001	0.000	0.000	0.000	0.000
180	A	1882	SER	0	-0.026	-0.035	64.886	0.000	0.000	0.000	0.000	0.000	0.000
181	A	1883	ALA	0	-0.009	0.001	66.907	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1884	ALA	0	-0.002	0.007	67.596	0.001	0.001	0.000	0.000	0.000	0.000
183	A	1885	TRP	0	0.017	0.005	67.511	0.000	0.000	0.000	0.000	0.000	0.000
184	A	1886	GLN	0	-0.031	-0.016	69.583	0.000	0.000	0.000	0.000	0.000	0.000
185	A	1887	ALA	0	-0.002	-0.003	72.372	0.000	0.000	0.000	0.000	0.000	0.000
186	A	1888	LEU	0	0.015	0.021	70.812	0.000	0.000	0.000	0.000	0.000	0.000
187	A	1889	LEU	0	-0.052	-0.046	71.751	0.000	0.000	0.000	0.000	0.000	0.000
188	A	1890	ASP	-1	-0.999	-0.983	75.022	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	1891	ALA	0	0.010	0.012	77.122	0.000	0.000	0.000	0.000	0.000	0.000
190	A	1892	CYS	0	-0.130	-0.039	76.721	0.000	0.000	0.000	0.000	0.000	0.000
191	A	1893	ALA	0	-0.039	-0.028	79.020	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)