FMO DATABASE

FMODB ID: R93J8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2172695.335417
FMO2-HF: Nuclear repulsion	2094393.251643
FMO2-HF: Total energy	-78302.083774
FMO2-MP2: Total energy	-78527.708873

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.
-74.205	-71.054	0.015	-1.349	-1.817	-0.004

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 : 0.946 / q_NPA : 0.963

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	-0.966	-1.001	3.533	-71.752	-68.601	0.015	-1.349	-1.817	-0.004
4	A	1594	ARG	1	0.912	0.950	6.230	28.130	28.130	0.000	0.000	0.000	0.000
5	A	1595	ASP	-1	-0.866	-0.894	9.515	-21.630	-21.630	0.000	0.000	0.000	0.000
6	A	1596	ILE	0	-0.053	-0.038	11.385	0.157	0.157	0.000	0.000	0.000	0.000
7	A	1597	SER	0	0.020	0.025	13.373	1.762	1.762	0.000	0.000	0.000	0.000
8	A	1598	MET	0	-0.045	-0.031	16.469	-0.465	-0.465	0.000	0.000	0.000	0.000
9	A	1599	VAL	0	0.035	0.051	18.312	0.806	0.806	0.000	0.000	0.000	0.000
10	A	1600	VAL	0	0.019	0.002	20.405	-0.427	-0.427	0.000	0.000	0.000	0.000
11	A	1601	SER	0	0.026	-0.014	22.672	0.495	0.495	0.000	0.000	0.000	0.000
12	A	1602	GLY	0	0.024	0.006	24.335	-0.132	-0.132	0.000	0.000	0.000	0.000
13	A	1603	LEU	0	-0.038	0.004	24.432	0.087	0.087	0.000	0.000	0.000	0.000
14	A	1604	THR	0	0.013	0.002	28.261	0.320	0.320	0.000	0.000	0.000	0.000
15	A	1605	PRO	0	0.106	0.031	30.936	-0.250	-0.250	0.000	0.000	0.000	0.000
16	A	1606	LYS	1	0.971	0.986	32.129	8.653	8.653	0.000	0.000	0.000	0.000
17	A	1607	GLU	-1	-0.812	-0.899	28.101	-10.778	-10.778	0.000	0.000	0.000	0.000
18	A	1608	VAL	0	0.028	0.014	27.544	-0.443	-0.443	0.000	0.000	0.000	0.000
19	A	1609	MET	0	-0.021	-0.017	27.620	-0.205	-0.205	0.000	0.000	0.000	0.000
20	A	1610	ILE	0	-0.076	-0.031	26.258	-0.083	-0.083	0.000	0.000	0.000	0.000
21	A	1611	VAL	0	0.006	0.003	22.283	-0.302	-0.302	0.000	0.000	0.000	0.000
22	A	1612	GLN	0	0.016	-0.006	23.884	-0.060	-0.060	0.000	0.000	0.000	0.000
23	A	1613	LYS	1	1.003	0.999	25.560	9.510	9.510	0.000	0.000	0.000	0.000
24	A	1614	PHE	0	-0.027	-0.006	18.564	0.006	0.006	0.000	0.000	0.000	0.000
25	A	1615	ALA	0	0.031	0.009	20.724	-0.419	-0.419	0.000	0.000	0.000	0.000
26	A	1616	GLU	-1	-0.921	-0.954	21.358	-11.207	-11.207	0.000	0.000	0.000	0.000
27	A	1617	LYS	1	0.883	0.949	22.696	12.042	12.042	0.000	0.000	0.000	0.000
28	A	1618	TYR	0	-0.062	-0.037	17.953	0.122	0.122	0.000	0.000	0.000	0.000
29	A	1619	ARG	1	0.939	0.977	17.337	14.224	14.224	0.000	0.000	0.000	0.000
30	A	1620	LEU	0	-0.027	-0.004	15.368	-0.788	-0.788	0.000	0.000	0.000	0.000
31	A	1621	ALA	0	0.047	0.026	17.583	0.862	0.862	0.000	0.000	0.000	0.000
32	A	1622	LEU	0	-0.038	-0.026	19.090	-0.532	-0.532	0.000	0.000	0.000	0.000
33	A	1623	THR	0	-0.030	-0.024	21.644	0.458	0.458	0.000	0.000	0.000	0.000
34	A	1624	ASP	-1	-0.911	-0.960	23.767	-11.301	-11.301	0.000	0.000	0.000	0.000
35	A	1625	VAL	0	0.016	0.002	24.747	-0.040	-0.040	0.000	0.000	0.000	0.000
36	A	1626	ILE	0	-0.041	-0.006	18.906	-0.399	-0.399	0.000	0.000	0.000	0.000
37	A	1627	THR	0	0.026	0.010	20.319	0.278	0.278	0.000	0.000	0.000	0.000
38	A	1628	GLU	-1	-0.930	-0.969	18.441	-16.078	-16.078	0.000	0.000	0.000	0.000
39	A	1629	GLU	-1	-0.899	-0.969	16.466	-17.492	-17.492	0.000	0.000	0.000	0.000
40	A	1630	THR	0	-0.056	-0.004	15.594	-0.840	-0.840	0.000	0.000	0.000	0.000
41	A	1631	THR	0	0.019	-0.046	11.585	-0.671	-0.671	0.000	0.000	0.000	0.000
42	A	1632	HIS	0	0.023	0.048	10.893	-0.709	-0.709	0.000	0.000	0.000	0.000
43	A	1633	VAL	0	0.028	0.011	14.625	1.219	1.219	0.000	0.000	0.000	0.000
44	A	1634	ILE	0	-0.041	-0.013	17.047	-0.346	-0.346	0.000	0.000	0.000	0.000
45	A	1635	ILE	0	0.013	-0.011	19.480	0.782	0.782	0.000	0.000	0.000	0.000
46	A	1636	LYS	1	0.906	0.960	21.885	10.583	10.583	0.000	0.000	0.000	0.000
47	A	1637	THR	0	-0.023	0.017	20.964	-0.333	-0.333	0.000	0.000	0.000	0.000
48	A	1638	ASP	-1	-0.838	-0.906	24.380	-11.527	-11.527	0.000	0.000	0.000	0.000
49	A	1639	ALA	0	-0.018	-0.038	24.952	-0.471	-0.471	0.000	0.000	0.000	0.000
50	A	1640	GLU	-1	-0.936	-0.955	24.191	-12.229	-12.229	0.000	0.000	0.000	0.000
51	A	1641	PHE	0	-0.083	-0.047	19.536	-0.690	-0.690	0.000	0.000	0.000	0.000
52	A	1642	VAL	0	0.056	0.041	20.787	-0.718	-0.718	0.000	0.000	0.000	0.000
53	A	1643	CYS	0	-0.052	-0.030	22.125	0.155	0.155	0.000	0.000	0.000	0.000
54	A	1644	GLU	-1	-0.875	-0.928	24.092	-10.225	-10.225	0.000	0.000	0.000	0.000
55	A	1645	ARG	1	0.842	0.915	24.873	11.201	11.201	0.000	0.000	0.000	0.000
56	A	1646	THR	0	0.007	-0.007	24.107	0.279	0.279	0.000	0.000	0.000	0.000
57	A	1647	LEU	0	0.077	0.035	24.103	-0.432	-0.432	0.000	0.000	0.000	0.000
58	A	1648	LYS	1	0.912	0.951	21.437	12.113	12.113	0.000	0.000	0.000	0.000
59	A	1649	TYR	0	-0.027	-0.009	19.375	-1.191	-1.191	0.000	0.000	0.000	0.000
60	A	1650	PHE	0	0.046	0.007	19.119	-0.785	-0.785	0.000	0.000	0.000	0.000
61	A	1651	LEU	0	0.017	0.001	19.517	-0.687	-0.687	0.000	0.000	0.000	0.000
62	A	1652	GLY	0	-0.011	-0.018	16.633	-0.834	-0.834	0.000	0.000	0.000	0.000
63	A	1653	ILE	0	-0.024	-0.013	15.017	-1.541	-1.541	0.000	0.000	0.000	0.000
64	A	1654	ALA	0	0.028	0.028	15.034	-1.173	-1.173	0.000	0.000	0.000	0.000
65	A	1655	GLY	0	-0.029	-0.014	14.828	-0.366	-0.366	0.000	0.000	0.000	0.000
66	A	1656	GLY	0	0.024	0.018	11.093	-1.485	-1.485	0.000	0.000	0.000	0.000
67	A	1657	LYS	1	0.780	0.899	9.920	18.307	18.307	0.000	0.000	0.000	0.000
68	A	1658	TRP	0	0.035	0.018	6.794	0.551	0.551	0.000	0.000	0.000	0.000
69	A	1659	ILE	0	0.007	0.015	11.657	1.596	1.596	0.000	0.000	0.000	0.000
70	A	1660	VAL	0	-0.009	-0.015	13.825	-0.465	-0.465	0.000	0.000	0.000	0.000
71	A	1661	SER	0	0.054	0.019	16.411	1.029	1.029	0.000	0.000	0.000	0.000
72	A	1662	TYR	0	0.047	0.007	19.819	-0.127	-0.127	0.000	0.000	0.000	0.000
73	A	1663	SER	0	0.018	-0.032	21.444	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	1664	TRP	0	0.037	0.001	15.285	0.282	0.282	0.000	0.000	0.000	0.000
75	A	1665	VAL	0	-0.039	-0.018	19.703	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	1666	ILE	0	-0.031	0.017	21.584	0.323	0.323	0.000	0.000	0.000	0.000
77	A	1667	LYS	1	0.984	0.987	21.534	14.008	14.008	0.000	0.000	0.000	0.000
78	A	1668	SER	0	-0.039	-0.019	19.060	0.180	0.180	0.000	0.000	0.000	0.000
79	A	1669	ILE	0	-0.001	0.005	21.007	0.271	0.271	0.000	0.000	0.000	0.000
80	A	1670	GLN	0	-0.093	-0.043	24.288	0.588	0.588	0.000	0.000	0.000	0.000
81	A	1671	GLU	-1	-0.899	-0.942	21.596	-12.383	-12.383	0.000	0.000	0.000	0.000
82	A	1672	ARG	1	0.834	0.919	23.160	10.607	10.607	0.000	0.000	0.000	0.000
83	A	1673	LYS	1	0.935	0.979	18.071	14.720	14.720	0.000	0.000	0.000	0.000
84	A	1674	LEU	0	0.069	0.042	14.667	0.143	0.143	0.000	0.000	0.000	0.000
85	A	1675	LEU	0	-0.017	-0.009	15.154	-0.854	-0.854	0.000	0.000	0.000	0.000
86	A	1676	SER	0	0.051	0.046	10.124	-1.384	-1.384	0.000	0.000	0.000	0.000
87	A	1677	VAL	0	0.055	0.020	10.559	0.946	0.946	0.000	0.000	0.000	0.000
88	A	1678	HIS	1	0.914	0.925	6.645	34.386	34.386	0.000	0.000	0.000	0.000
89	A	1679	GLU	-1	-0.932	-0.961	11.873	-18.306	-18.306	0.000	0.000	0.000	0.000
90	A	1680	PHE	0	-0.047	-0.009	14.966	1.317	1.317	0.000	0.000	0.000	0.000
91	A	1681	GLU	-1	-0.821	-0.885	11.274	-25.431	-25.431	0.000	0.000	0.000	0.000
92	A	1682	VAL	0	-0.043	-0.025	14.675	0.766	0.766	0.000	0.000	0.000	0.000
93	A	1683	LYS	1	0.917	0.954	16.171	14.909	14.909	0.000	0.000	0.000	0.000
94	A	1684	GLY	0	0.017	0.010	18.261	-0.073	-0.073	0.000	0.000	0.000	0.000
95	A	1685	ASP	-1	-0.745	-0.852	20.725	-12.734	-12.734	0.000	0.000	0.000	0.000
96	A	1686	VAL	0	0.018	-0.015	23.812	0.093	0.093	0.000	0.000	0.000	0.000
97	A	1687	VAL	0	-0.057	-0.009	26.668	0.371	0.371	0.000	0.000	0.000	0.000
98	A	1688	THR	0	-0.052	-0.034	22.687	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	1689	GLY	0	0.003	0.020	25.238	0.091	0.091	0.000	0.000	0.000	0.000
100	A	1690	SER	0	0.031	-0.005	21.709	-0.411	-0.411	0.000	0.000	0.000	0.000
101	A	1691	ASN	0	-0.002	-0.015	20.701	-0.913	-0.913	0.000	0.000	0.000	0.000
102	A	1692	HIS	0	-0.010	-0.005	20.124	-0.725	-0.725	0.000	0.000	0.000	0.000
103	A	1693	GLN	0	-0.017	0.015	15.182	-1.783	-1.783	0.000	0.000	0.000	0.000
104	A	1694	GLY	0	0.067	0.043	15.203	-1.107	-1.107	0.000	0.000	0.000	0.000
105	A	1695	PRO	0	0.000	-0.008	14.459	-0.989	-0.989	0.000	0.000	0.000	0.000
106	A	1696	ARG	1	0.934	0.969	10.257	22.425	22.425	0.000	0.000	0.000	0.000
107	A	1697	ARG	1	0.878	0.957	10.322	16.040	16.040	0.000	0.000	0.000	0.000
108	A	1698	SER	0	-0.020	-0.001	11.449	-1.648	-1.648	0.000	0.000	0.000	0.000
109	A	1699	ARG	1	0.823	0.889	6.386	32.045	32.045	0.000	0.000	0.000	0.000
110	A	1700	GLU	-1	-0.984	-1.004	6.340	-34.858	-34.858	0.000	0.000	0.000	0.000
111	A	1701	SER	0	-0.104	-0.073	6.821	-1.500	-1.500	0.000	0.000	0.000	0.000
112	A	1702	GLN	0	-0.104	-0.023	8.988	0.686	0.686	0.000	0.000	0.000	0.000
113	A	1703	GLU	-1	-0.702	-0.759	6.734	-27.446	-27.446	0.000	0.000	0.000	0.000
114	A	1704	LYS	1	0.832	0.887	10.846	22.063	22.063	0.000	0.000	0.000	0.000
115	A	1705	LEU	0	-0.158	-0.168	15.628	0.669	0.669	0.000	0.000	0.000	0.000
116	A	1706	PHE	0	-0.041	-0.033	19.524	0.630	0.630	0.000	0.000	0.000	0.000
117	A	1707	GLU	-1	-0.917	-0.951	18.959	-15.145	-15.145	0.000	0.000	0.000	0.000
118	A	1708	GLY	0	0.008	0.011	22.519	0.250	0.250	0.000	0.000	0.000	0.000
119	A	1709	LEU	0	-0.030	-0.003	25.769	0.550	0.550	0.000	0.000	0.000	0.000
120	A	1710	GLN	0	0.007	0.011	27.849	-0.162	-0.162	0.000	0.000	0.000	0.000
121	A	1711	ILE	0	0.010	0.003	27.055	0.237	0.237	0.000	0.000	0.000	0.000
122	A	1712	TYR	0	-0.065	-0.036	30.947	-0.107	-0.107	0.000	0.000	0.000	0.000
123	A	1713	CYS	0	-0.040	-0.012	31.085	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	1714	CYS	0	0.031	0.013	34.018	0.193	0.193	0.000	0.000	0.000	0.000
125	A	1715	GLU	-1	-0.876	-0.940	37.744	-7.921	-7.921	0.000	0.000	0.000	0.000
126	A	1716	PRO	0	-0.039	-0.003	38.371	-0.078	-0.078	0.000	0.000	0.000	0.000
127	A	1717	PHE	0	0.006	-0.010	32.920	-0.192	-0.192	0.000	0.000	0.000	0.000
128	A	1718	THR	0	-0.029	-0.011	36.199	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	1719	ASN	0	-0.069	-0.017	31.808	-0.072	-0.072	0.000	0.000	0.000	0.000
130	A	1720	MET	0	0.027	0.016	27.563	-0.159	-0.159	0.000	0.000	0.000	0.000
131	A	1721	PRO	0	0.020	0.013	30.781	0.202	0.202	0.000	0.000	0.000	0.000
132	A	1722	LYS	1	0.997	0.986	31.381	8.795	8.795	0.000	0.000	0.000	0.000
133	A	1723	ASP	-1	-0.937	-0.976	30.595	-10.497	-10.497	0.000	0.000	0.000	0.000
134	A	1724	GLU	-1	-0.858	-0.941	26.465	-12.121	-12.121	0.000	0.000	0.000	0.000
135	A	1725	LEU	0	-0.032	0.003	26.449	-0.547	-0.547	0.000	0.000	0.000	0.000
136	A	1726	GLU	-1	-0.841	-0.945	26.865	-10.231	-10.231	0.000	0.000	0.000	0.000
137	A	1727	ARG	1	0.962	1.001	20.925	13.603	13.603	0.000	0.000	0.000	0.000
138	A	1728	MET	0	-0.019	-0.022	22.419	-0.617	-0.617	0.000	0.000	0.000	0.000
139	A	1729	LEU	0	0.007	0.000	22.080	-0.598	-0.598	0.000	0.000	0.000	0.000
140	A	1730	GLN	0	0.008	0.014	20.837	-0.336	-0.336	0.000	0.000	0.000	0.000
141	A	1731	LEU	0	-0.027	-0.007	17.639	-0.544	-0.544	0.000	0.000	0.000	0.000
142	A	1732	CYS	0	-0.068	-0.033	18.160	-1.152	-1.152	0.000	0.000	0.000	0.000
143	A	1733	GLY	0	0.041	0.011	19.702	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	1734	ALA	0	-0.014	0.011	21.100	0.347	0.347	0.000	0.000	0.000	0.000
145	A	1735	SER	0	-0.025	0.000	24.721	-0.033	-0.033	0.000	0.000	0.000	0.000
146	A	1736	VAL	0	-0.041	-0.039	26.683	0.294	0.294	0.000	0.000	0.000	0.000
147	A	1737	VAL	0	-0.022	-0.017	29.284	0.163	0.163	0.000	0.000	0.000	0.000
148	A	1738	LYS	1	0.886	0.929	30.381	10.188	10.188	0.000	0.000	0.000	0.000
149	A	1739	GLU	-1	-0.924	-0.960	35.077	-7.529	-7.529	0.000	0.000	0.000	0.000
150	A	1740	LEU	0	-0.036	0.007	37.707	-0.104	-0.104	0.000	0.000	0.000	0.000
151	A	1741	PRO	0	-0.010	-0.017	40.398	0.134	0.134	0.000	0.000	0.000	0.000
152	A	1742	LEU	0	0.090	0.034	34.978	-0.027	-0.027	0.000	0.000	0.000	0.000
153	A	1743	LEU	0	0.007	0.007	38.839	-0.036	-0.036	0.000	0.000	0.000	0.000
154	A	1744	THR	0	0.004	-0.013	39.536	-0.189	-0.189	0.000	0.000	0.000	0.000
155	A	1745	ARG	1	0.862	0.929	34.727	8.581	8.581	0.000	0.000	0.000	0.000
156	A	1746	ASP	-1	-0.871	-0.930	34.421	-8.848	-8.848	0.000	0.000	0.000	0.000
157	A	1747	THR	0	-0.031	-0.021	30.131	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	1748	GLY	0	-0.002	0.001	33.195	-0.066	-0.066	0.000	0.000	0.000	0.000
159	A	1749	ALA	0	-0.037	-0.002	30.917	0.114	0.114	0.000	0.000	0.000	0.000
160	A	1750	HIS	0	0.034	0.003	33.013	0.282	0.282	0.000	0.000	0.000	0.000
161	A	1751	PRO	0	-0.014	-0.003	33.700	-0.172	-0.172	0.000	0.000	0.000	0.000
162	A	1752	ILE	0	0.004	0.013	29.813	0.166	0.166	0.000	0.000	0.000	0.000
163	A	1753	VAL	0	-0.041	-0.026	33.442	-0.117	-0.117	0.000	0.000	0.000	0.000
164	A	1754	LEU	0	0.014	0.010	29.543	0.057	0.057	0.000	0.000	0.000	0.000
165	A	1755	VAL	0	0.014	-0.004	34.145	0.173	0.173	0.000	0.000	0.000	0.000
166	A	1756	GLN	0	0.022	0.011	35.335	-0.087	-0.087	0.000	0.000	0.000	0.000
167	A	1776	ARG	1	0.931	0.966	36.144	8.027	8.027	0.000	0.000	0.000	0.000
168	A	1777	LEU	0	-0.010	0.007	36.680	-0.128	-0.128	0.000	0.000	0.000	0.000
169	A	1778	VAL	0	-0.006	-0.011	31.848	0.040	0.040	0.000	0.000	0.000	0.000
170	A	1779	MET	0	0.043	0.019	34.388	0.035	0.035	0.000	0.000	0.000	0.000
171	A	1780	TRP	0	0.100	0.027	29.852	-0.442	-0.442	0.000	0.000	0.000	0.000
172	A	1781	ASP	-1	-0.888	-0.934	29.617	-10.007	-10.007	0.000	0.000	0.000	0.000
173	A	1782	TRP	0	0.006	-0.014	26.679	-0.375	-0.375	0.000	0.000	0.000	0.000
174	A	1783	VAL	0	-0.009	0.028	24.941	-0.541	-0.541	0.000	0.000	0.000	0.000
175	A	1784	LEU	0	-0.012	-0.011	24.472	-0.650	-0.650	0.000	0.000	0.000	0.000
176	A	1785	ASP	-1	-0.732	-0.830	23.997	-11.641	-11.641	0.000	0.000	0.000	0.000
177	A	1786	SER	0	-0.058	-0.065	22.992	-0.423	-0.423	0.000	0.000	0.000	0.000
178	A	1787	ILE	0	0.009	0.005	19.049	-0.799	-0.799	0.000	0.000	0.000	0.000
179	A	1788	SER	0	-0.073	-0.025	19.193	-0.705	-0.705	0.000	0.000	0.000	0.000
180	A	1789	VAL	0	-0.018	-0.014	19.489	-0.541	-0.541	0.000	0.000	0.000	0.000
181	A	1790	TYR	0	-0.018	-0.008	14.131	-0.415	-0.415	0.000	0.000	0.000	0.000
182	A	1791	ARG	1	0.918	0.946	17.595	14.321	14.321	0.000	0.000	0.000	0.000
183	A	1792	CYS	0	0.022	0.031	20.232	0.571	0.571	0.000	0.000	0.000	0.000
184	A	1793	ARG	1	0.880	0.931	23.033	11.528	11.528	0.000	0.000	0.000	0.000
185	A	1794	ASP	-1	-0.856	-0.916	26.027	-9.773	-9.773	0.000	0.000	0.000	0.000
186	A	1795	LEU	0	0.038	-0.012	29.309	0.117	0.117	0.000	0.000	0.000	0.000
187	A	1796	ASP	-1	-0.882	-0.916	31.680	-8.506	-8.506	0.000	0.000	0.000	0.000
188	A	1797	ALA	0	-0.061	-0.032	32.588	0.222	0.222	0.000	0.000	0.000	0.000
189	A	1798	TYR	0	-0.063	-0.066	29.307	-0.084	-0.084	0.000	0.000	0.000	0.000
190	A	1799	LEU	0	-0.028	0.011	34.399	0.046	0.046	0.000	0.000	0.000	0.000
191	A	1800	VAL	0	0.013	0.005	37.112	0.142	0.142	0.000	0.000	0.000	0.000
192	A	1801	GLN	0	-0.047	-0.017	40.028	0.199	0.199	0.000	0.000	0.000	0.000

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