FMO DATABASE

FMODB ID: K9163

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2178337.662135
FMO2-HF: Nuclear repulsion	2100032.74711
FMO2-HF: Total energy	-78304.915025
FMO2-MP2: Total energy	-78530.302487

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.
-150.024	-156.517	30.408	-13.496	-10.42	-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 : 0.813 / q_NPA : 0.862

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	-0.843	-0.898	1.678	-140.695	-147.188	30.408	-13.496	-10.420	-0.147
4	A	1594	ARG	1	0.832	0.904	5.873	31.666	31.666	0.000	0.000	0.000	0.000
5	A	1595	ASP	-1	-0.882	-0.927	8.551	-23.378	-23.378	0.000	0.000	0.000	0.000
6	A	1596	ILE	0	-0.031	-0.015	11.058	-0.077	-0.077	0.000	0.000	0.000	0.000
7	A	1597	SER	0	0.014	0.014	12.773	2.080	2.080	0.000	0.000	0.000	0.000
8	A	1598	MET	0	-0.046	-0.015	14.633	-0.630	-0.630	0.000	0.000	0.000	0.000
9	A	1599	VAL	0	0.058	0.053	16.867	0.997	0.997	0.000	0.000	0.000	0.000
10	A	1600	VAL	0	0.011	-0.006	19.512	-0.356	-0.356	0.000	0.000	0.000	0.000
11	A	1601	SER	0	0.053	0.016	22.286	0.575	0.575	0.000	0.000	0.000	0.000
12	A	1602	GLY	0	0.040	0.007	24.127	-0.121	-0.121	0.000	0.000	0.000	0.000
13	A	1603	LEU	0	-0.054	-0.001	24.239	0.200	0.200	0.000	0.000	0.000	0.000
14	A	1604	THR	0	-0.002	-0.031	28.100	0.311	0.311	0.000	0.000	0.000	0.000
15	A	1605	PRO	0	0.072	0.014	30.503	-0.265	-0.265	0.000	0.000	0.000	0.000
16	A	1606	LYS	1	0.972	0.982	31.499	8.677	8.677	0.000	0.000	0.000	0.000
17	A	1607	GLU	-1	-0.755	-0.824	27.951	-10.926	-10.926	0.000	0.000	0.000	0.000
18	A	1608	VAL	0	0.038	0.022	26.732	-0.453	-0.453	0.000	0.000	0.000	0.000
19	A	1609	MET	0	0.006	0.001	27.061	-0.214	-0.214	0.000	0.000	0.000	0.000
20	A	1610	ILE	0	-0.071	-0.021	26.185	-0.098	-0.098	0.000	0.000	0.000	0.000
21	A	1611	VAL	0	0.022	0.002	21.844	-0.323	-0.323	0.000	0.000	0.000	0.000
22	A	1612	GLN	0	0.003	0.003	23.567	-0.182	-0.182	0.000	0.000	0.000	0.000
23	A	1613	LYS	1	1.001	0.994	25.080	9.688	9.688	0.000	0.000	0.000	0.000
24	A	1614	PHE	0	-0.030	-0.010	17.997	0.056	0.056	0.000	0.000	0.000	0.000
25	A	1615	ALA	0	0.013	0.002	20.402	-0.412	-0.412	0.000	0.000	0.000	0.000
26	A	1616	GLU	-1	-0.929	-0.958	21.172	-11.453	-11.453	0.000	0.000	0.000	0.000
27	A	1617	LYS	1	0.856	0.940	22.372	12.858	12.858	0.000	0.000	0.000	0.000
28	A	1618	TYR	0	-0.052	-0.035	17.987	0.167	0.167	0.000	0.000	0.000	0.000
29	A	1619	ARG	1	0.924	0.966	16.547	15.827	15.827	0.000	0.000	0.000	0.000
30	A	1620	LEU	0	-0.023	0.000	15.123	-0.789	-0.789	0.000	0.000	0.000	0.000
31	A	1621	ALA	0	0.035	0.023	16.997	0.968	0.968	0.000	0.000	0.000	0.000
32	A	1622	LEU	0	-0.036	-0.024	18.167	-0.568	-0.568	0.000	0.000	0.000	0.000
33	A	1623	THR	0	-0.011	-0.006	19.829	0.550	0.550	0.000	0.000	0.000	0.000
34	A	1624	ASP	-1	-0.856	-0.934	22.033	-11.873	-11.873	0.000	0.000	0.000	0.000
35	A	1625	VAL	0	0.024	0.000	22.842	0.049	0.049	0.000	0.000	0.000	0.000
36	A	1626	ILE	0	-0.038	-0.012	17.144	-0.455	-0.455	0.000	0.000	0.000	0.000
37	A	1627	THR	0	-0.025	-0.021	17.978	0.116	0.116	0.000	0.000	0.000	0.000
38	A	1628	GLU	-1	-0.865	-0.928	16.349	-17.526	-17.526	0.000	0.000	0.000	0.000
39	A	1629	GLU	-1	-0.792	-0.898	13.880	-18.581	-18.581	0.000	0.000	0.000	0.000
40	A	1630	THR	0	-0.061	-0.009	12.999	-1.581	-1.581	0.000	0.000	0.000	0.000
41	A	1631	THR	0	0.035	-0.003	9.626	-0.400	-0.400	0.000	0.000	0.000	0.000
42	A	1632	HIS	0	0.015	0.018	10.157	-1.264	-1.264	0.000	0.000	0.000	0.000
43	A	1633	VAL	0	0.015	0.006	13.760	1.203	1.203	0.000	0.000	0.000	0.000
44	A	1634	ILE	0	-0.017	0.005	16.685	-0.119	-0.119	0.000	0.000	0.000	0.000
45	A	1635	ILE	0	-0.018	-0.019	19.335	0.816	0.816	0.000	0.000	0.000	0.000
46	A	1636	LYS	1	0.851	0.907	22.060	10.745	10.745	0.000	0.000	0.000	0.000
47	A	1637	THR	0	-0.019	0.000	22.125	-0.478	-0.478	0.000	0.000	0.000	0.000
48	A	1638	ASP	-1	-0.819	-0.905	25.349	-11.575	-11.575	0.000	0.000	0.000	0.000
49	A	1639	ALA	0	-0.027	-0.021	26.290	-0.439	-0.439	0.000	0.000	0.000	0.000
50	A	1640	GLU	-1	-0.793	-0.883	25.334	-13.175	-13.175	0.000	0.000	0.000	0.000
51	A	1641	PHE	0	-0.039	-0.010	20.438	-0.639	-0.639	0.000	0.000	0.000	0.000
52	A	1642	VAL	0	0.026	0.030	21.833	-0.734	-0.734	0.000	0.000	0.000	0.000
53	A	1643	CYS	0	-0.037	-0.027	22.667	0.166	0.166	0.000	0.000	0.000	0.000
54	A	1644	GLU	-1	-0.853	-0.913	24.740	-10.523	-10.523	0.000	0.000	0.000	0.000
55	A	1645	ARG	1	0.844	0.890	24.985	11.195	11.195	0.000	0.000	0.000	0.000
56	A	1646	THR	0	-0.044	-0.034	24.084	0.185	0.185	0.000	0.000	0.000	0.000
57	A	1647	LEU	0	0.062	0.023	23.908	-0.423	-0.423	0.000	0.000	0.000	0.000
58	A	1648	LYS	1	0.811	0.903	21.263	12.292	12.292	0.000	0.000	0.000	0.000
59	A	1649	TYR	0	-0.017	-0.035	19.705	-1.282	-1.282	0.000	0.000	0.000	0.000
60	A	1650	PHE	0	0.030	0.006	18.920	-0.869	-0.869	0.000	0.000	0.000	0.000
61	A	1651	LEU	0	0.021	0.002	18.970	-0.723	-0.723	0.000	0.000	0.000	0.000
62	A	1652	GLY	0	-0.006	-0.007	15.928	-0.895	-0.895	0.000	0.000	0.000	0.000
63	A	1653	ILE	0	-0.018	-0.004	14.419	-1.685	-1.685	0.000	0.000	0.000	0.000
64	A	1654	ALA	0	0.043	0.019	14.532	-1.117	-1.117	0.000	0.000	0.000	0.000
65	A	1655	GLY	0	-0.009	0.015	13.634	-0.134	-0.134	0.000	0.000	0.000	0.000
66	A	1656	GLY	0	-0.001	0.003	10.174	-1.575	-1.575	0.000	0.000	0.000	0.000
67	A	1657	LYS	1	0.811	0.909	9.435	19.457	19.457	0.000	0.000	0.000	0.000
68	A	1658	TRP	0	0.015	0.005	7.072	1.073	1.073	0.000	0.000	0.000	0.000
69	A	1659	ILE	0	0.017	0.018	11.737	1.659	1.659	0.000	0.000	0.000	0.000
70	A	1660	VAL	0	-0.009	-0.006	14.338	-0.262	-0.262	0.000	0.000	0.000	0.000
71	A	1661	SER	0	0.058	0.031	16.989	1.017	1.017	0.000	0.000	0.000	0.000
72	A	1662	TYR	0	0.030	-0.012	20.335	-0.193	-0.193	0.000	0.000	0.000	0.000
73	A	1663	SER	0	0.004	-0.023	22.251	0.087	0.087	0.000	0.000	0.000	0.000
74	A	1664	TRP	0	0.019	-0.008	14.659	0.408	0.408	0.000	0.000	0.000	0.000
75	A	1665	VAL	0	-0.006	0.030	19.741	0.151	0.151	0.000	0.000	0.000	0.000
76	A	1666	ILE	0	0.010	0.003	21.572	0.349	0.349	0.000	0.000	0.000	0.000
77	A	1667	LYS	1	0.912	0.950	21.019	14.216	14.216	0.000	0.000	0.000	0.000
78	A	1668	SER	0	-0.003	-0.035	18.925	0.213	0.213	0.000	0.000	0.000	0.000
79	A	1669	ILE	0	-0.011	0.009	21.003	0.234	0.234	0.000	0.000	0.000	0.000
80	A	1670	GLN	0	-0.061	-0.029	24.368	0.375	0.375	0.000	0.000	0.000	0.000
81	A	1671	GLU	-1	-0.835	-0.905	21.256	-13.588	-13.588	0.000	0.000	0.000	0.000
82	A	1672	ARG	1	0.877	0.934	23.006	10.432	10.432	0.000	0.000	0.000	0.000
83	A	1673	LYS	1	0.877	0.944	18.732	14.459	14.459	0.000	0.000	0.000	0.000
84	A	1674	LEU	0	0.021	0.013	14.520	0.133	0.133	0.000	0.000	0.000	0.000
85	A	1675	LEU	0	-0.008	0.003	15.441	-0.705	-0.705	0.000	0.000	0.000	0.000
86	A	1676	SER	0	0.015	0.006	10.599	-1.691	-1.691	0.000	0.000	0.000	0.000
87	A	1677	VAL	0	0.029	0.016	10.153	1.255	1.255	0.000	0.000	0.000	0.000
88	A	1678	HIS	1	0.891	0.932	6.976	30.333	30.333	0.000	0.000	0.000	0.000
89	A	1679	GLU	-1	-0.840	-0.917	12.181	-21.038	-21.038	0.000	0.000	0.000	0.000
90	A	1680	PHE	0	-0.030	-0.007	15.435	1.501	1.501	0.000	0.000	0.000	0.000
91	A	1681	GLU	-1	-0.814	-0.897	11.996	-25.706	-25.706	0.000	0.000	0.000	0.000
92	A	1682	VAL	0	-0.061	-0.033	15.909	0.862	0.862	0.000	0.000	0.000	0.000
93	A	1683	LYS	1	0.814	0.906	17.357	13.414	13.414	0.000	0.000	0.000	0.000
94	A	1684	GLY	0	0.004	0.000	19.404	-0.105	-0.105	0.000	0.000	0.000	0.000
95	A	1685	ASP	-1	-0.734	-0.850	21.438	-12.740	-12.740	0.000	0.000	0.000	0.000
96	A	1686	VAL	0	0.011	-0.011	24.551	0.130	0.130	0.000	0.000	0.000	0.000
97	A	1687	VAL	0	-0.034	0.002	27.422	0.403	0.403	0.000	0.000	0.000	0.000
98	A	1688	THR	0	-0.047	-0.018	23.108	0.031	0.031	0.000	0.000	0.000	0.000
99	A	1689	GLY	0	0.011	0.010	26.020	0.158	0.158	0.000	0.000	0.000	0.000
100	A	1690	SER	0	-0.015	-0.035	23.028	-0.418	-0.418	0.000	0.000	0.000	0.000
101	A	1691	ASN	0	-0.018	-0.018	22.046	-0.788	-0.788	0.000	0.000	0.000	0.000
102	A	1692	HIS	0	-0.008	-0.002	21.247	-0.692	-0.692	0.000	0.000	0.000	0.000
103	A	1693	GLN	0	-0.024	-0.002	16.437	-1.694	-1.694	0.000	0.000	0.000	0.000
104	A	1694	GLY	0	0.049	0.046	16.003	-1.209	-1.209	0.000	0.000	0.000	0.000
105	A	1695	PRO	0	0.007	-0.008	15.137	-0.908	-0.908	0.000	0.000	0.000	0.000
106	A	1696	ARG	1	0.804	0.894	11.546	22.707	22.707	0.000	0.000	0.000	0.000
107	A	1697	ARG	1	0.837	0.912	11.193	16.241	16.241	0.000	0.000	0.000	0.000
108	A	1698	SER	0	-0.010	0.004	12.042	-1.295	-1.295	0.000	0.000	0.000	0.000
109	A	1699	ARG	1	0.795	0.865	6.966	32.965	32.965	0.000	0.000	0.000	0.000
110	A	1700	GLU	-1	-0.842	-0.885	6.981	-34.004	-34.004	0.000	0.000	0.000	0.000
111	A	1701	SER	0	-0.085	-0.063	8.257	0.200	0.200	0.000	0.000	0.000	0.000
112	A	1702	GLN	0	-0.041	-0.019	8.841	1.260	1.260	0.000	0.000	0.000	0.000
113	A	1703	GLU	-1	-0.933	-0.965	7.981	-27.292	-27.292	0.000	0.000	0.000	0.000
114	A	1704	LYS	1	0.762	0.901	11.532	20.615	20.615	0.000	0.000	0.000	0.000
115	A	1705	LEU	0	-0.027	-0.001	15.098	0.025	0.025	0.000	0.000	0.000	0.000
116	A	1706	PHE	0	-0.008	-0.030	18.416	0.582	0.582	0.000	0.000	0.000	0.000
117	A	1707	GLU	-1	-0.904	-0.950	18.268	-15.581	-15.581	0.000	0.000	0.000	0.000
118	A	1708	GLY	0	0.004	0.009	21.835	0.318	0.318	0.000	0.000	0.000	0.000
119	A	1709	LEU	0	-0.023	-0.010	25.196	0.604	0.604	0.000	0.000	0.000	0.000
120	A	1710	GLN	0	-0.026	-0.023	27.094	-0.205	-0.205	0.000	0.000	0.000	0.000
121	A	1711	ILE	0	-0.010	-0.005	26.054	0.178	0.178	0.000	0.000	0.000	0.000
122	A	1712	TYR	0	-0.032	-0.026	30.039	-0.105	-0.105	0.000	0.000	0.000	0.000
123	A	1713	CYS	0	-0.047	-0.008	29.488	0.029	0.029	0.000	0.000	0.000	0.000
124	A	1714	CYS	0	-0.016	-0.008	32.794	0.202	0.202	0.000	0.000	0.000	0.000
125	A	1715	GLU	-1	-0.793	-0.895	36.598	-8.362	-8.362	0.000	0.000	0.000	0.000
126	A	1716	PRO	0	-0.020	-0.002	37.630	-0.053	-0.053	0.000	0.000	0.000	0.000
127	A	1717	PHE	0	-0.013	-0.013	31.602	-0.161	-0.161	0.000	0.000	0.000	0.000
128	A	1718	THR	0	-0.023	-0.027	35.266	0.070	0.070	0.000	0.000	0.000	0.000
129	A	1719	ASN	0	-0.053	-0.015	30.707	-0.191	-0.191	0.000	0.000	0.000	0.000
130	A	1720	MET	0	0.013	0.014	26.775	-0.279	-0.279	0.000	0.000	0.000	0.000
131	A	1721	PRO	0	0.015	0.010	29.944	0.170	0.170	0.000	0.000	0.000	0.000
132	A	1722	LYS	1	0.898	0.939	30.149	8.829	8.829	0.000	0.000	0.000	0.000
133	A	1723	ASP	-1	-0.880	-0.949	29.728	-10.780	-10.780	0.000	0.000	0.000	0.000
134	A	1724	GLU	-1	-0.858	-0.939	25.006	-12.854	-12.854	0.000	0.000	0.000	0.000
135	A	1725	LEU	0	-0.017	0.000	25.186	-0.587	-0.587	0.000	0.000	0.000	0.000
136	A	1726	GLU	-1	-0.755	-0.877	25.704	-10.314	-10.314	0.000	0.000	0.000	0.000
137	A	1727	ARG	1	0.875	0.939	19.509	14.578	14.578	0.000	0.000	0.000	0.000
138	A	1728	MET	0	-0.032	-0.012	21.299	-0.700	-0.700	0.000	0.000	0.000	0.000
139	A	1729	LEU	0	0.029	0.003	20.955	-0.655	-0.655	0.000	0.000	0.000	0.000
140	A	1730	GLN	0	0.046	0.029	19.091	-0.252	-0.252	0.000	0.000	0.000	0.000
141	A	1731	LEU	0	-0.070	-0.031	16.540	-0.570	-0.570	0.000	0.000	0.000	0.000
142	A	1732	CYS	0	-0.020	-0.002	16.844	-1.264	-1.264	0.000	0.000	0.000	0.000
143	A	1733	GLY	0	0.033	0.008	18.799	-0.174	-0.174	0.000	0.000	0.000	0.000
144	A	1734	ALA	0	-0.021	0.003	20.030	0.373	0.373	0.000	0.000	0.000	0.000
145	A	1735	SER	0	0.004	-0.001	23.766	-0.218	-0.218	0.000	0.000	0.000	0.000
146	A	1736	VAL	0	-0.039	-0.028	25.219	0.446	0.446	0.000	0.000	0.000	0.000
147	A	1737	VAL	0	-0.028	-0.008	27.915	0.173	0.173	0.000	0.000	0.000	0.000
148	A	1738	LYS	1	0.856	0.910	29.661	10.331	10.331	0.000	0.000	0.000	0.000
149	A	1739	GLU	-1	-0.957	-0.972	33.500	-7.735	-7.735	0.000	0.000	0.000	0.000
150	A	1740	LEU	0	-0.013	0.000	36.466	-0.131	-0.131	0.000	0.000	0.000	0.000
151	A	1741	PRO	0	-0.020	-0.013	39.182	0.161	0.161	0.000	0.000	0.000	0.000
152	A	1742	LEU	0	0.063	0.023	33.687	0.019	0.019	0.000	0.000	0.000	0.000
153	A	1743	LEU	0	0.009	0.005	37.716	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	1744	THR	0	-0.012	-0.011	38.765	-0.203	-0.203	0.000	0.000	0.000	0.000
155	A	1745	ARG	1	0.880	0.936	33.657	8.709	8.709	0.000	0.000	0.000	0.000
156	A	1746	ASP	-1	-0.822	-0.890	33.438	-9.041	-9.041	0.000	0.000	0.000	0.000
157	A	1747	THR	0	-0.034	-0.030	29.677	-0.126	-0.126	0.000	0.000	0.000	0.000
158	A	1748	GLY	0	-0.029	-0.006	32.401	-0.127	-0.127	0.000	0.000	0.000	0.000
159	A	1749	ALA	0	-0.002	0.009	30.275	0.142	0.142	0.000	0.000	0.000	0.000
160	A	1750	HIS	0	0.017	0.009	32.310	0.158	0.158	0.000	0.000	0.000	0.000
161	A	1751	PRO	0	-0.009	0.008	32.863	-0.182	-0.182	0.000	0.000	0.000	0.000
162	A	1752	ILE	0	-0.003	-0.008	29.173	0.267	0.267	0.000	0.000	0.000	0.000
163	A	1753	VAL	0	-0.031	-0.012	32.625	-0.171	-0.171	0.000	0.000	0.000	0.000
164	A	1754	LEU	0	0.022	0.012	28.881	0.067	0.067	0.000	0.000	0.000	0.000
165	A	1755	VAL	0	0.012	-0.001	33.551	0.161	0.161	0.000	0.000	0.000	0.000
166	A	1756	GLN	0	0.017	0.026	35.009	-0.078	-0.078	0.000	0.000	0.000	0.000
167	A	1776	ARG	1	0.936	0.960	36.383	8.194	8.194	0.000	0.000	0.000	0.000
168	A	1777	LEU	0	-0.010	0.002	36.607	-0.119	-0.119	0.000	0.000	0.000	0.000
169	A	1778	VAL	0	0.018	0.004	32.052	0.099	0.099	0.000	0.000	0.000	0.000
170	A	1779	MET	0	0.010	0.005	33.900	0.026	0.026	0.000	0.000	0.000	0.000
171	A	1780	TRP	0	0.048	0.008	28.863	-0.498	-0.498	0.000	0.000	0.000	0.000
172	A	1781	ASP	-1	-0.859	-0.934	29.091	-10.143	-10.143	0.000	0.000	0.000	0.000
173	A	1782	TRP	0	0.004	0.001	26.733	-0.427	-0.427	0.000	0.000	0.000	0.000
174	A	1783	VAL	0	-0.006	0.007	24.362	-0.517	-0.517	0.000	0.000	0.000	0.000
175	A	1784	LEU	0	0.006	0.001	23.907	-0.687	-0.687	0.000	0.000	0.000	0.000
176	A	1785	ASP	-1	-0.748	-0.851	23.742	-11.809	-11.809	0.000	0.000	0.000	0.000
177	A	1786	SER	0	-0.023	-0.006	22.742	-0.494	-0.494	0.000	0.000	0.000	0.000
178	A	1787	ILE	0	-0.001	0.006	18.673	-0.799	-0.799	0.000	0.000	0.000	0.000
179	A	1788	SER	0	-0.059	-0.028	19.017	-0.692	-0.692	0.000	0.000	0.000	0.000
180	A	1789	VAL	0	-0.008	-0.016	19.838	-0.370	-0.370	0.000	0.000	0.000	0.000
181	A	1790	TYR	0	0.020	0.006	13.782	0.034	0.034	0.000	0.000	0.000	0.000
182	A	1791	ARG	1	0.926	0.961	17.618	13.921	13.921	0.000	0.000	0.000	0.000
183	A	1792	CYS	0	0.016	0.020	20.384	0.614	0.614	0.000	0.000	0.000	0.000
184	A	1793	ARG	1	0.874	0.943	23.122	11.400	11.400	0.000	0.000	0.000	0.000
185	A	1794	ASP	-1	-0.850	-0.926	26.296	-9.715	-9.715	0.000	0.000	0.000	0.000
186	A	1795	LEU	0	0.028	0.006	29.743	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	1796	ASP	-1	-0.870	-0.946	31.893	-8.393	-8.393	0.000	0.000	0.000	0.000
188	A	1797	ALA	0	-0.088	-0.038	32.444	0.218	0.218	0.000	0.000	0.000	0.000
189	A	1798	TYR	0	-0.047	-0.049	29.253	-0.077	-0.077	0.000	0.000	0.000	0.000
190	A	1799	LEU	0	-0.045	0.005	34.356	0.044	0.044	0.000	0.000	0.000	0.000
191	A	1800	VAL	0	-0.004	-0.012	36.825	0.123	0.123	0.000	0.000	0.000	0.000
192	A	1801	GLN	0	-0.050	-0.012	39.828	0.195	0.195	0.000	0.000	0.000	0.000

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