FMO DATABASE

FMODB ID: QY93Y

Calculation Name: 1L0B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L0B

Chain ID: A

ChEMBL ID:

UniProt ID: O54952

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	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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2174552.610106
FMO2-HF: Nuclear repulsion	2096249.186463
FMO2-HF: Total energy	-78303.423644
FMO2-MP2: Total energy	-78528.982133

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:1591:ARG)

Summations of interaction energy for fragment #1(A:1591:ARG)

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.
-141.2	-144.773	25.692	-12.57	-9.55	-0.147

Interaction energy analysis for fragmet #1(A:1591:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.807 / q_NPA : 0.873

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	1593	GLU	-1	-0.850	-0.921	1.737	-137.745	-141.318	25.692	-12.570	-9.550	-0.147
4	A	1594	ARG	1	0.909	0.949	6.042	31.721	31.721	0.000	0.000	0.000	0.000
5	A	1595	ASP	-1	-0.877	-0.906	8.894	-22.565	-22.565	0.000	0.000	0.000	0.000
6	A	1596	ILE	0	-0.042	-0.032	11.208	0.217	0.217	0.000	0.000	0.000	0.000
7	A	1597	SER	0	0.029	0.029	13.266	1.951	1.951	0.000	0.000	0.000	0.000
8	A	1598	MET	0	-0.050	-0.026	15.236	-0.457	-0.457	0.000	0.000	0.000	0.000
9	A	1599	VAL	0	0.031	0.043	17.366	0.845	0.845	0.000	0.000	0.000	0.000
10	A	1600	VAL	0	0.020	-0.001	19.790	-0.387	-0.387	0.000	0.000	0.000	0.000
11	A	1601	SER	0	0.035	0.002	22.371	0.549	0.549	0.000	0.000	0.000	0.000
12	A	1602	GLY	0	0.044	0.014	24.072	-0.106	-0.106	0.000	0.000	0.000	0.000
13	A	1603	LEU	0	-0.050	-0.001	24.411	0.142	0.142	0.000	0.000	0.000	0.000
14	A	1604	THR	0	0.003	-0.029	28.149	0.313	0.313	0.000	0.000	0.000	0.000
15	A	1605	PRO	0	0.095	0.030	30.649	-0.256	-0.256	0.000	0.000	0.000	0.000
16	A	1606	LYS	1	0.969	0.984	31.799	8.637	8.637	0.000	0.000	0.000	0.000
17	A	1607	GLU	-1	-0.737	-0.820	28.085	-10.830	-10.830	0.000	0.000	0.000	0.000
18	A	1608	VAL	0	0.017	0.011	27.122	-0.445	-0.445	0.000	0.000	0.000	0.000
19	A	1609	MET	0	-0.011	-0.013	27.486	-0.210	-0.210	0.000	0.000	0.000	0.000
20	A	1610	ILE	0	-0.083	-0.034	26.617	-0.091	-0.091	0.000	0.000	0.000	0.000
21	A	1611	VAL	0	0.014	0.005	22.264	-0.303	-0.303	0.000	0.000	0.000	0.000
22	A	1612	GLN	0	0.012	-0.001	24.153	-0.143	-0.143	0.000	0.000	0.000	0.000
23	A	1613	LYS	1	1.002	1.000	25.852	9.622	9.622	0.000	0.000	0.000	0.000
24	A	1614	PHE	0	-0.024	-0.006	18.525	0.014	0.014	0.000	0.000	0.000	0.000
25	A	1615	ALA	0	0.018	0.003	21.015	-0.427	-0.427	0.000	0.000	0.000	0.000
26	A	1616	GLU	-1	-0.923	-0.951	21.659	-11.373	-11.373	0.000	0.000	0.000	0.000
27	A	1617	LYS	1	0.859	0.932	22.943	12.589	12.589	0.000	0.000	0.000	0.000
28	A	1618	TYR	0	-0.040	-0.022	18.272	0.220	0.220	0.000	0.000	0.000	0.000
29	A	1619	ARG	1	0.944	0.982	17.104	14.959	14.959	0.000	0.000	0.000	0.000
30	A	1620	LEU	0	-0.028	-0.004	15.580	-0.845	-0.845	0.000	0.000	0.000	0.000
31	A	1621	ALA	0	0.039	0.021	17.612	0.916	0.916	0.000	0.000	0.000	0.000
32	A	1622	LEU	0	-0.034	-0.028	18.775	-0.519	-0.519	0.000	0.000	0.000	0.000
33	A	1623	THR	0	-0.008	-0.003	20.584	0.510	0.510	0.000	0.000	0.000	0.000
34	A	1624	ASP	-1	-0.904	-0.959	22.560	-11.581	-11.581	0.000	0.000	0.000	0.000
35	A	1625	VAL	0	0.018	0.008	23.577	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	1626	ILE	0	-0.046	-0.011	17.754	-0.430	-0.430	0.000	0.000	0.000	0.000
37	A	1627	THR	0	-0.016	-0.031	18.890	0.316	0.316	0.000	0.000	0.000	0.000
38	A	1628	GLU	-1	-0.940	-0.968	16.694	-16.854	-16.854	0.000	0.000	0.000	0.000
39	A	1629	GLU	-1	-0.836	-0.920	14.512	-18.067	-18.067	0.000	0.000	0.000	0.000
40	A	1630	THR	0	-0.057	-0.007	13.857	-1.002	-1.002	0.000	0.000	0.000	0.000
41	A	1631	THR	0	0.033	-0.003	10.346	-0.684	-0.684	0.000	0.000	0.000	0.000
42	A	1632	HIS	0	0.016	0.018	10.194	-1.165	-1.165	0.000	0.000	0.000	0.000
43	A	1633	VAL	0	0.029	0.017	13.978	1.263	1.263	0.000	0.000	0.000	0.000
44	A	1634	ILE	0	-0.032	-0.012	16.709	-0.275	-0.275	0.000	0.000	0.000	0.000
45	A	1635	ILE	0	0.003	-0.013	19.343	0.809	0.809	0.000	0.000	0.000	0.000
46	A	1636	LYS	1	0.855	0.911	22.021	10.622	10.622	0.000	0.000	0.000	0.000
47	A	1637	THR	0	-0.023	0.014	21.793	-0.325	-0.325	0.000	0.000	0.000	0.000
48	A	1638	ASP	-1	-0.856	-0.919	25.128	-11.462	-11.462	0.000	0.000	0.000	0.000
49	A	1639	ALA	0	-0.010	-0.030	26.016	-0.452	-0.452	0.000	0.000	0.000	0.000
50	A	1640	GLU	-1	-0.873	-0.930	25.441	-12.877	-12.877	0.000	0.000	0.000	0.000
51	A	1641	PHE	0	-0.061	-0.033	20.388	-0.613	-0.613	0.000	0.000	0.000	0.000
52	A	1642	VAL	0	0.046	0.037	21.868	-0.687	-0.687	0.000	0.000	0.000	0.000
53	A	1643	CYS	0	-0.058	-0.034	22.796	0.155	0.155	0.000	0.000	0.000	0.000
54	A	1644	GLU	-1	-0.841	-0.909	24.822	-10.472	-10.472	0.000	0.000	0.000	0.000
55	A	1645	ARG	1	0.829	0.892	25.160	11.221	11.221	0.000	0.000	0.000	0.000
56	A	1646	THR	0	-0.016	-0.023	24.190	0.273	0.273	0.000	0.000	0.000	0.000
57	A	1647	LEU	0	0.083	0.038	24.080	-0.418	-0.418	0.000	0.000	0.000	0.000
58	A	1648	LYS	1	0.874	0.927	21.027	12.383	12.383	0.000	0.000	0.000	0.000
59	A	1649	TYR	0	-0.031	-0.018	19.679	-1.254	-1.254	0.000	0.000	0.000	0.000
60	A	1650	PHE	0	0.050	0.010	19.091	-0.817	-0.817	0.000	0.000	0.000	0.000
61	A	1651	LEU	0	0.005	-0.006	19.162	-0.743	-0.743	0.000	0.000	0.000	0.000
62	A	1652	GLY	0	-0.006	-0.016	16.170	-0.901	-0.901	0.000	0.000	0.000	0.000
63	A	1653	ILE	0	-0.025	-0.016	14.712	-1.640	-1.640	0.000	0.000	0.000	0.000
64	A	1654	ALA	0	0.035	0.028	14.629	-1.187	-1.187	0.000	0.000	0.000	0.000
65	A	1655	GLY	0	-0.037	-0.006	14.035	-0.384	-0.384	0.000	0.000	0.000	0.000
66	A	1656	GLY	0	0.015	0.015	10.468	-1.698	-1.698	0.000	0.000	0.000	0.000
67	A	1657	LYS	1	0.795	0.896	9.585	19.133	19.133	0.000	0.000	0.000	0.000
68	A	1658	TRP	0	0.022	0.014	7.082	0.600	0.600	0.000	0.000	0.000	0.000
69	A	1659	ILE	0	0.005	0.013	11.698	1.603	1.603	0.000	0.000	0.000	0.000
70	A	1660	VAL	0	-0.004	-0.008	14.189	-0.311	-0.311	0.000	0.000	0.000	0.000
71	A	1661	SER	0	0.067	0.037	16.799	1.010	1.010	0.000	0.000	0.000	0.000
72	A	1662	TYR	0	0.054	0.006	20.273	-0.128	-0.128	0.000	0.000	0.000	0.000
73	A	1663	SER	0	0.001	-0.014	22.427	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	1664	TRP	0	0.042	0.005	15.158	0.336	0.336	0.000	0.000	0.000	0.000
75	A	1665	VAL	0	-0.029	0.007	19.834	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	1666	ILE	0	-0.015	-0.011	21.763	0.350	0.350	0.000	0.000	0.000	0.000
77	A	1667	LYS	1	0.950	0.979	21.460	14.168	14.168	0.000	0.000	0.000	0.000
78	A	1668	SER	0	-0.031	-0.045	19.121	0.243	0.243	0.000	0.000	0.000	0.000
79	A	1669	ILE	0	-0.020	-0.006	21.150	0.272	0.272	0.000	0.000	0.000	0.000
80	A	1670	GLN	0	-0.084	-0.035	24.458	0.495	0.495	0.000	0.000	0.000	0.000
81	A	1671	GLU	-1	-0.858	-0.932	21.597	-13.443	-13.443	0.000	0.000	0.000	0.000
82	A	1672	ARG	1	0.866	0.934	23.331	10.528	10.528	0.000	0.000	0.000	0.000
83	A	1673	LYS	1	0.896	0.953	18.488	14.369	14.369	0.000	0.000	0.000	0.000
84	A	1674	LEU	0	0.027	0.024	14.849	0.177	0.177	0.000	0.000	0.000	0.000
85	A	1675	LEU	0	-0.009	0.001	15.329	-0.831	-0.831	0.000	0.000	0.000	0.000
86	A	1676	SER	0	0.049	0.036	10.214	-1.548	-1.548	0.000	0.000	0.000	0.000
87	A	1677	VAL	0	0.038	0.018	10.684	1.050	1.050	0.000	0.000	0.000	0.000
88	A	1678	HIS	1	0.912	0.936	7.211	32.629	32.629	0.000	0.000	0.000	0.000
89	A	1679	GLU	-1	-0.890	-0.942	12.396	-19.631	-19.631	0.000	0.000	0.000	0.000
90	A	1680	PHE	0	-0.049	-0.025	15.575	1.397	1.397	0.000	0.000	0.000	0.000
91	A	1681	GLU	-1	-0.814	-0.893	12.155	-25.166	-25.166	0.000	0.000	0.000	0.000
92	A	1682	VAL	0	-0.051	-0.032	15.731	0.837	0.837	0.000	0.000	0.000	0.000
93	A	1683	LYS	1	0.863	0.936	17.138	13.411	13.411	0.000	0.000	0.000	0.000
94	A	1684	GLY	0	0.006	-0.001	19.325	-0.042	-0.042	0.000	0.000	0.000	0.000
95	A	1685	ASP	-1	-0.743	-0.849	21.517	-12.730	-12.730	0.000	0.000	0.000	0.000
96	A	1686	VAL	0	0.007	-0.019	24.469	0.113	0.113	0.000	0.000	0.000	0.000
97	A	1687	VAL	0	-0.049	-0.005	27.259	0.381	0.381	0.000	0.000	0.000	0.000
98	A	1688	THR	0	-0.046	-0.016	23.111	0.007	0.007	0.000	0.000	0.000	0.000
99	A	1689	GLY	0	0.009	0.020	25.880	0.102	0.102	0.000	0.000	0.000	0.000
100	A	1690	SER	0	0.015	-0.016	22.776	-0.415	-0.415	0.000	0.000	0.000	0.000
101	A	1691	ASN	0	-0.002	-0.014	21.861	-0.737	-0.737	0.000	0.000	0.000	0.000
102	A	1692	HIS	0	-0.013	-0.007	20.939	-0.653	-0.653	0.000	0.000	0.000	0.000
103	A	1693	GLN	0	-0.018	0.001	16.263	-1.675	-1.675	0.000	0.000	0.000	0.000
104	A	1694	GLY	0	0.059	0.040	15.940	-1.062	-1.062	0.000	0.000	0.000	0.000
105	A	1695	PRO	0	0.001	-0.009	14.952	-0.953	-0.953	0.000	0.000	0.000	0.000
106	A	1696	ARG	1	0.834	0.915	11.306	22.601	22.601	0.000	0.000	0.000	0.000
107	A	1697	ARG	1	0.829	0.925	10.902	15.843	15.843	0.000	0.000	0.000	0.000
108	A	1698	SER	0	-0.011	-0.006	11.737	-1.395	-1.395	0.000	0.000	0.000	0.000
109	A	1699	ARG	1	0.784	0.875	7.004	32.349	32.349	0.000	0.000	0.000	0.000
110	A	1700	GLU	-1	-0.844	-0.904	6.689	-32.665	-32.665	0.000	0.000	0.000	0.000
111	A	1701	SER	0	-0.095	-0.056	7.284	-1.444	-1.444	0.000	0.000	0.000	0.000
112	A	1702	GLN	0	-0.128	-0.037	8.826	0.160	0.160	0.000	0.000	0.000	0.000
113	A	1703	GLU	-1	-0.693	-0.765	6.390	-27.529	-27.529	0.000	0.000	0.000	0.000
114	A	1704	LYS	1	0.819	0.879	10.501	22.432	22.432	0.000	0.000	0.000	0.000
115	A	1705	LEU	0	-0.151	-0.150	15.350	0.714	0.714	0.000	0.000	0.000	0.000
116	A	1706	PHE	0	-0.035	-0.037	19.379	0.657	0.657	0.000	0.000	0.000	0.000
117	A	1707	GLU	-1	-0.911	-0.948	18.647	-15.377	-15.377	0.000	0.000	0.000	0.000
118	A	1708	GLY	0	0.012	0.012	22.246	0.273	0.273	0.000	0.000	0.000	0.000
119	A	1709	LEU	0	-0.034	-0.006	25.583	0.578	0.578	0.000	0.000	0.000	0.000
120	A	1710	GLN	0	-0.029	-0.015	27.448	-0.217	-0.217	0.000	0.000	0.000	0.000
121	A	1711	ILE	0	0.008	-0.004	26.441	0.249	0.249	0.000	0.000	0.000	0.000
122	A	1712	TYR	0	-0.042	-0.032	30.473	-0.092	-0.092	0.000	0.000	0.000	0.000
123	A	1713	CYS	0	-0.042	-0.006	30.236	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	1714	CYS	0	0.016	0.013	33.399	0.205	0.205	0.000	0.000	0.000	0.000
125	A	1715	GLU	-1	-0.842	-0.920	37.136	-8.131	-8.131	0.000	0.000	0.000	0.000
126	A	1716	PRO	0	-0.025	-0.002	37.672	-0.084	-0.084	0.000	0.000	0.000	0.000
127	A	1717	PHE	0	-0.013	-0.017	32.136	-0.176	-0.176	0.000	0.000	0.000	0.000
128	A	1718	THR	0	-0.028	-0.009	36.107	0.001	0.001	0.000	0.000	0.000	0.000
129	A	1719	ASN	0	-0.047	-0.017	31.096	-0.204	-0.204	0.000	0.000	0.000	0.000
130	A	1720	MET	0	0.024	0.028	27.046	-0.141	-0.141	0.000	0.000	0.000	0.000
131	A	1721	PRO	0	0.027	0.008	30.345	0.193	0.193	0.000	0.000	0.000	0.000
132	A	1722	LYS	1	0.904	0.927	30.711	8.816	8.816	0.000	0.000	0.000	0.000
133	A	1723	ASP	-1	-0.926	-0.969	30.430	-10.588	-10.588	0.000	0.000	0.000	0.000
134	A	1724	GLU	-1	-0.873	-0.954	25.285	-12.639	-12.639	0.000	0.000	0.000	0.000
135	A	1725	LEU	0	-0.031	0.001	25.688	-0.559	-0.559	0.000	0.000	0.000	0.000
136	A	1726	GLU	-1	-0.757	-0.879	26.150	-10.311	-10.311	0.000	0.000	0.000	0.000
137	A	1727	ARG	1	0.937	0.989	20.249	14.083	14.083	0.000	0.000	0.000	0.000
138	A	1728	MET	0	-0.026	-0.017	21.639	-0.669	-0.669	0.000	0.000	0.000	0.000
139	A	1729	LEU	0	0.023	0.004	21.392	-0.606	-0.606	0.000	0.000	0.000	0.000
140	A	1730	GLN	0	0.039	0.028	19.762	-0.208	-0.208	0.000	0.000	0.000	0.000
141	A	1731	LEU	0	-0.060	-0.021	17.030	-0.586	-0.586	0.000	0.000	0.000	0.000
142	A	1732	CYS	0	-0.054	-0.031	17.457	-1.178	-1.178	0.000	0.000	0.000	0.000
143	A	1733	GLY	0	0.042	0.010	19.160	0.019	0.019	0.000	0.000	0.000	0.000
144	A	1734	ALA	0	-0.016	0.014	20.547	0.365	0.365	0.000	0.000	0.000	0.000
145	A	1735	SER	0	-0.012	0.002	24.200	-0.240	-0.240	0.000	0.000	0.000	0.000
146	A	1736	VAL	0	-0.041	-0.038	25.977	0.312	0.312	0.000	0.000	0.000	0.000
147	A	1737	VAL	0	-0.032	-0.023	28.590	0.180	0.180	0.000	0.000	0.000	0.000
148	A	1738	LYS	1	0.879	0.915	29.884	10.277	10.277	0.000	0.000	0.000	0.000
149	A	1739	GLU	-1	-0.942	-0.968	34.282	-7.646	-7.646	0.000	0.000	0.000	0.000
150	A	1740	LEU	0	-0.030	0.008	36.886	-0.099	-0.099	0.000	0.000	0.000	0.000
151	A	1741	PRO	0	-0.008	-0.018	39.770	0.140	0.140	0.000	0.000	0.000	0.000
152	A	1742	LEU	0	0.082	0.035	34.285	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	1743	LEU	0	0.007	0.002	38.242	-0.042	-0.042	0.000	0.000	0.000	0.000
154	A	1744	THR	0	0.003	-0.007	39.011	-0.200	-0.200	0.000	0.000	0.000	0.000
155	A	1745	ARG	1	0.871	0.930	34.054	8.668	8.668	0.000	0.000	0.000	0.000
156	A	1746	ASP	-1	-0.848	-0.904	33.825	-8.979	-8.979	0.000	0.000	0.000	0.000
157	A	1747	THR	0	-0.024	-0.032	29.641	-0.056	-0.056	0.000	0.000	0.000	0.000
158	A	1748	GLY	0	-0.010	0.006	32.776	-0.059	-0.059	0.000	0.000	0.000	0.000
159	A	1749	ALA	0	-0.032	0.001	30.707	0.117	0.117	0.000	0.000	0.000	0.000
160	A	1750	HIS	0	0.031	0.009	32.779	0.245	0.245	0.000	0.000	0.000	0.000
161	A	1751	PRO	0	-0.009	-0.004	33.412	-0.169	-0.169	0.000	0.000	0.000	0.000
162	A	1752	ILE	0	0.001	0.010	29.477	0.183	0.183	0.000	0.000	0.000	0.000
163	A	1753	VAL	0	-0.036	-0.020	33.033	-0.129	-0.129	0.000	0.000	0.000	0.000
164	A	1754	LEU	0	0.010	0.013	29.097	0.069	0.069	0.000	0.000	0.000	0.000
165	A	1755	VAL	0	0.009	-0.009	33.726	0.175	0.175	0.000	0.000	0.000	0.000
166	A	1756	GLN	0	0.023	0.013	35.425	-0.105	-0.105	0.000	0.000	0.000	0.000
167	A	1776	ARG	1	0.936	0.966	35.993	8.102	8.102	0.000	0.000	0.000	0.000
168	A	1777	LEU	0	-0.010	0.004	36.402	-0.141	-0.141	0.000	0.000	0.000	0.000
169	A	1778	VAL	0	0.000	-0.012	31.868	0.046	0.046	0.000	0.000	0.000	0.000
170	A	1779	MET	0	0.029	0.021	33.966	0.038	0.038	0.000	0.000	0.000	0.000
171	A	1780	TRP	0	0.088	0.023	29.089	-0.497	-0.497	0.000	0.000	0.000	0.000
172	A	1781	ASP	-1	-0.874	-0.931	29.299	-10.067	-10.067	0.000	0.000	0.000	0.000
173	A	1782	TRP	0	0.000	-0.009	26.532	-0.375	-0.375	0.000	0.000	0.000	0.000
174	A	1783	VAL	0	-0.024	-0.013	24.709	-0.520	-0.520	0.000	0.000	0.000	0.000
175	A	1784	LEU	0	0.001	-0.001	24.204	-0.673	-0.673	0.000	0.000	0.000	0.000
176	A	1785	ASP	-1	-0.744	-0.848	23.949	-11.707	-11.707	0.000	0.000	0.000	0.000
177	A	1786	SER	0	-0.030	-0.014	22.802	-0.436	-0.436	0.000	0.000	0.000	0.000
178	A	1787	ILE	0	0.012	0.006	18.845	-0.778	-0.778	0.000	0.000	0.000	0.000
179	A	1788	SER	0	-0.061	-0.016	19.161	-0.682	-0.682	0.000	0.000	0.000	0.000
180	A	1789	VAL	0	-0.017	-0.018	19.778	-0.495	-0.495	0.000	0.000	0.000	0.000
181	A	1790	TYR	0	0.002	0.003	14.110	-0.299	-0.299	0.000	0.000	0.000	0.000
182	A	1791	ARG	1	0.929	0.955	17.817	14.016	14.016	0.000	0.000	0.000	0.000
183	A	1792	CYS	0	0.017	0.030	20.433	0.550	0.550	0.000	0.000	0.000	0.000
184	A	1793	ARG	1	0.873	0.944	23.125	11.533	11.533	0.000	0.000	0.000	0.000
185	A	1794	ASP	-1	-0.862	-0.926	26.198	-9.779	-9.779	0.000	0.000	0.000	0.000
186	A	1795	LEU	0	0.032	-0.005	29.533	0.109	0.109	0.000	0.000	0.000	0.000
187	A	1796	ASP	-1	-0.875	-0.924	31.751	-8.412	-8.412	0.000	0.000	0.000	0.000
188	A	1797	ALA	0	-0.064	-0.029	32.744	0.220	0.220	0.000	0.000	0.000	0.000
189	A	1798	TYR	0	-0.053	-0.066	29.294	-0.067	-0.067	0.000	0.000	0.000	0.000
190	A	1799	LEU	0	-0.029	0.010	34.393	0.044	0.044	0.000	0.000	0.000	0.000
191	A	1800	VAL	0	0.005	-0.001	37.063	0.147	0.147	0.000	0.000	0.000	0.000
192	A	1801	GLN	0	-0.045	-0.014	39.902	0.195	0.195	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:1591:ARG)