FMO DATABASE

FMODB ID: R9M18

Calculation Name: 1U4Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U4Q

Chain ID: A

ChEMBL ID:

UniProt ID: P07751

Base Structure: X-ray

Registration Date: 2023-06-22

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	318
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3622013.85863
FMO2-HF: Nuclear repulsion	3495299.860307
FMO2-HF: Total energy	-126713.998323
FMO2-MP2: Total energy	-127087.698989

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:1662:ALA)

Summations of interaction energy for fragment #1(A:1662:ALA)

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.
-5.404	-5.533	6.703	-2.539	-4.033	0.01

Interaction energy analysis for fragmet #1(A:1662:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.005

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	1664	LYS	1	0.985	0.989	3.790	1.311	2.804	-0.027	-0.789	-0.677	0.002
4	A	1665	GLN	0	0.062	0.054	7.062	0.190	0.190	0.000	0.000	0.000	0.000
5	A	1666	GLN	0	0.056	0.025	2.522	-3.223	-5.333	6.597	-1.616	-2.870	0.009
6	A	1667	ASN	0	-0.025	-0.007	2.980	-1.706	-1.218	0.133	-0.134	-0.486	-0.001
7	A	1668	PHE	0	0.034	0.027	5.821	-0.412	-0.412	0.000	0.000	0.000	0.000
8	A	1669	ASN	0	-0.045	-0.034	9.233	-0.490	-0.490	0.000	0.000	0.000	0.000
9	A	1670	THR	0	-0.059	-0.040	6.776	-0.229	-0.229	0.000	0.000	0.000	0.000
10	A	1671	GLY	0	0.057	0.022	9.023	-0.239	-0.239	0.000	0.000	0.000	0.000
11	A	1672	ILE	0	-0.030	-0.023	10.744	-0.135	-0.135	0.000	0.000	0.000	0.000
12	A	1673	LYS	1	0.949	0.974	11.404	-1.004	-1.004	0.000	0.000	0.000	0.000
13	A	1674	ASP	-1	-0.896	-0.939	11.250	0.454	0.454	0.000	0.000	0.000	0.000
14	A	1675	PHE	0	-0.034	-0.034	14.431	-0.080	-0.080	0.000	0.000	0.000	0.000
15	A	1676	ASP	-1	-0.847	-0.929	16.721	0.331	0.331	0.000	0.000	0.000	0.000
16	A	1677	PHE	0	-0.047	-0.012	17.708	-0.036	-0.036	0.000	0.000	0.000	0.000
17	A	1678	TRP	0	0.025	0.002	18.886	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	1679	LEU	0	-0.019	-0.007	20.472	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	1680	SER	0	0.011	0.000	22.275	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	1681	GLU	-1	-0.936	-0.945	22.845	0.122	0.122	0.000	0.000	0.000	0.000
21	A	1682	VAL	0	-0.001	-0.012	24.563	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	1683	GLU	-1	-0.812	-0.901	26.112	0.158	0.158	0.000	0.000	0.000	0.000
23	A	1684	ALA	0	-0.006	-0.002	28.177	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	1685	LEU	0	-0.011	-0.001	28.146	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	1686	LEU	0	-0.105	-0.049	30.082	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	1687	ALA	0	-0.010	0.003	32.847	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	1688	SER	0	-0.076	-0.027	34.695	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	1689	GLU	-1	-0.892	-0.959	37.102	0.065	0.065	0.000	0.000	0.000	0.000
29	A	1690	ASP	-1	-0.859	-0.925	40.238	0.040	0.040	0.000	0.000	0.000	0.000
30	A	1691	TYR	0	-0.013	-0.025	39.971	0.001	0.001	0.000	0.000	0.000	0.000
31	A	1692	GLY	0	0.016	0.016	43.655	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	1693	LYS	1	0.905	0.952	45.912	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	1694	ASP	-1	-0.773	-0.867	48.902	0.025	0.025	0.000	0.000	0.000	0.000
34	A	1695	LEU	0	0.078	0.023	48.593	0.001	0.001	0.000	0.000	0.000	0.000
35	A	1696	ALA	0	-0.011	0.023	47.340	0.000	0.000	0.000	0.000	0.000	0.000
36	A	1697	SER	0	-0.015	-0.039	44.759	0.001	0.001	0.000	0.000	0.000	0.000
37	A	1698	VAL	0	0.068	0.053	43.416	0.002	0.002	0.000	0.000	0.000	0.000
38	A	1699	ASN	0	-0.006	-0.019	42.808	0.000	0.000	0.000	0.000	0.000	0.000
39	A	1700	ASN	0	-0.047	-0.021	41.089	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	1701	LEU	0	-0.024	-0.007	39.188	0.001	0.001	0.000	0.000	0.000	0.000
41	A	1702	LEU	0	0.021	0.006	38.119	0.003	0.003	0.000	0.000	0.000	0.000
42	A	1703	LYS	1	0.897	0.955	37.289	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	1704	LYS	1	0.933	0.957	33.821	-0.043	-0.043	0.000	0.000	0.000	0.000
44	A	1705	HIS	0	-0.021	-0.036	33.613	0.008	0.008	0.000	0.000	0.000	0.000
45	A	1706	GLN	0	0.005	0.013	33.531	0.000	0.000	0.000	0.000	0.000	0.000
46	A	1707	LEU	0	-0.031	-0.014	30.804	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	1708	LEU	0	0.033	0.026	27.792	0.000	0.000	0.000	0.000	0.000	0.000
48	A	1709	GLU	-1	-0.791	-0.874	28.365	0.047	0.047	0.000	0.000	0.000	0.000
49	A	1710	ALA	0	-0.002	0.005	28.882	0.001	0.001	0.000	0.000	0.000	0.000
50	A	1711	ASP	-1	-0.826	-0.909	23.529	0.079	0.079	0.000	0.000	0.000	0.000
51	A	1712	ILE	0	-0.007	-0.013	24.001	0.006	0.006	0.000	0.000	0.000	0.000
52	A	1713	SER	0	-0.022	-0.009	24.574	0.005	0.005	0.000	0.000	0.000	0.000
53	A	1714	ALA	0	-0.011	-0.003	22.759	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	1715	HIS	1	0.786	0.895	19.236	-0.113	-0.113	0.000	0.000	0.000	0.000
55	A	1716	GLU	-1	-0.793	-0.896	20.060	0.080	0.080	0.000	0.000	0.000	0.000
56	A	1717	ASP	-1	-0.882	-0.924	18.511	0.000	0.000	0.000	0.000	0.000	0.000
57	A	1718	ARG	1	0.888	0.924	12.780	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	1719	LEU	0	0.027	0.033	15.978	0.037	0.037	0.000	0.000	0.000	0.000
59	A	1720	LYS	1	0.898	0.953	18.532	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	1721	ASP	-1	-0.805	-0.885	12.684	0.072	0.072	0.000	0.000	0.000	0.000
61	A	1722	LEU	0	-0.009	0.000	12.130	0.030	0.030	0.000	0.000	0.000	0.000
62	A	1723	ASN	0	-0.008	-0.035	14.537	0.062	0.062	0.000	0.000	0.000	0.000
63	A	1724	SER	0	-0.001	0.009	15.171	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	1725	GLN	0	-0.072	-0.064	9.982	0.187	0.187	0.000	0.000	0.000	0.000
65	A	1726	ALA	0	0.026	0.018	13.056	0.053	0.053	0.000	0.000	0.000	0.000
66	A	1727	ASP	-1	-0.765	-0.848	15.448	0.169	0.169	0.000	0.000	0.000	0.000
67	A	1728	SER	0	-0.063	-0.030	13.297	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	1729	LEU	0	-0.088	-0.051	10.267	0.023	0.023	0.000	0.000	0.000	0.000
69	A	1730	MET	0	0.004	0.015	14.264	0.006	0.006	0.000	0.000	0.000	0.000
70	A	1731	THR	0	-0.059	-0.012	16.902	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	1732	SER	0	-0.026	-0.021	14.217	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	1733	SER	0	0.049	0.016	16.404	0.030	0.030	0.000	0.000	0.000	0.000
73	A	1734	ALA	0	-0.076	-0.026	13.706	0.004	0.004	0.000	0.000	0.000	0.000
74	A	1735	PHE	0	-0.015	-0.010	13.261	0.084	0.084	0.000	0.000	0.000	0.000
75	A	1736	ASP	-1	-0.813	-0.913	15.870	0.309	0.309	0.000	0.000	0.000	0.000
76	A	1737	THR	0	0.017	0.004	17.061	0.051	0.051	0.000	0.000	0.000	0.000
77	A	1738	SER	0	-0.003	-0.017	18.119	0.012	0.012	0.000	0.000	0.000	0.000
78	A	1739	GLN	0	0.030	0.032	15.622	0.032	0.032	0.000	0.000	0.000	0.000
79	A	1740	VAL	0	0.015	-0.013	13.625	0.007	0.007	0.000	0.000	0.000	0.000
80	A	1741	LYS	1	0.798	0.896	16.618	-0.252	-0.252	0.000	0.000	0.000	0.000
81	A	1742	ASP	-1	-0.855	-0.935	20.223	0.346	0.346	0.000	0.000	0.000	0.000
82	A	1743	LYS	1	0.928	0.981	14.421	-0.755	-0.755	0.000	0.000	0.000	0.000
83	A	1744	ARG	1	0.778	0.852	17.992	-0.235	-0.235	0.000	0.000	0.000	0.000
84	A	1745	GLU	-1	-0.871	-0.922	19.205	0.167	0.167	0.000	0.000	0.000	0.000
85	A	1746	THR	0	0.016	0.013	21.275	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	1747	ILE	0	0.002	0.005	17.107	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	1748	ASN	0	0.001	0.014	21.225	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	1749	GLY	0	0.016	0.018	23.364	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	1750	ARG	1	0.799	0.853	21.585	-0.254	-0.254	0.000	0.000	0.000	0.000
90	A	1751	PHE	0	-0.019	-0.012	23.000	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	1752	GLN	0	-0.016	-0.017	25.013	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	1753	ARG	1	0.874	0.911	28.250	-0.145	-0.145	0.000	0.000	0.000	0.000
93	A	1754	ILE	0	0.035	0.023	24.945	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	1755	LYS	1	0.860	0.948	27.454	-0.084	-0.084	0.000	0.000	0.000	0.000
95	A	1756	SER	0	-0.014	0.004	30.474	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	1757	MET	0	0.021	0.016	30.687	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	1758	ALA	0	0.045	0.031	31.482	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	1759	ALA	0	-0.025	-0.015	33.560	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	1760	ALA	0	-0.008	-0.010	36.166	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	1761	ARG	1	0.891	0.934	35.531	-0.061	-0.061	0.000	0.000	0.000	0.000
101	A	1762	ARG	1	0.890	0.921	35.717	-0.038	-0.038	0.000	0.000	0.000	0.000
102	A	1763	ALA	0	-0.015	0.006	38.907	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	1764	LYS	1	0.944	0.985	41.723	-0.051	-0.051	0.000	0.000	0.000	0.000
104	A	1765	LEU	0	0.031	0.019	38.942	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	1766	ASN	0	-0.082	-0.051	41.693	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	1767	GLU	-1	-0.908	-0.945	44.843	0.036	0.036	0.000	0.000	0.000	0.000
107	A	1768	SER	0	0.003	-0.024	45.982	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	1769	HIS	0	-0.004	-0.001	46.218	0.000	0.000	0.000	0.000	0.000	0.000
109	A	1770	ARG	1	0.967	0.984	46.551	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	1771	LEU	0	0.004	0.022	50.804	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	1772	HIS	0	0.044	0.013	49.164	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	1773	GLN	0	-0.081	-0.031	52.280	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	1774	PHE	0	0.007	0.004	53.799	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	1775	PHE	0	0.003	-0.017	54.513	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	1776	ARG	1	0.811	0.910	55.829	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	1777	ASP	-1	-0.837	-0.926	57.694	0.014	0.014	0.000	0.000	0.000	0.000
117	A	1778	MET	0	-0.055	-0.018	60.335	0.000	0.000	0.000	0.000	0.000	0.000
118	A	1779	ASP	-1	-0.878	-0.951	59.427	0.018	0.018	0.000	0.000	0.000	0.000
119	A	1780	ASP	-1	-0.830	-0.888	61.297	0.012	0.012	0.000	0.000	0.000	0.000
120	A	1781	GLU	-1	-0.785	-0.877	64.073	0.011	0.011	0.000	0.000	0.000	0.000
121	A	1782	GLU	-1	-0.824	-0.879	64.314	0.017	0.017	0.000	0.000	0.000	0.000
122	A	1783	SER	0	-0.131	-0.070	66.054	0.000	0.000	0.000	0.000	0.000	0.000
123	A	1784	TRP	0	0.072	0.035	67.947	0.000	0.000	0.000	0.000	0.000	0.000
124	A	1785	ILE	0	0.013	0.000	69.644	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	1786	LYS	1	0.956	0.967	66.773	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	1787	GLU	-1	-0.883	-0.927	72.162	0.008	0.008	0.000	0.000	0.000	0.000
127	A	1788	LYS	1	0.805	0.891	73.977	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	1789	LYS	1	0.759	0.865	73.232	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	1790	LEU	0	0.007	0.021	75.503	0.000	0.000	0.000	0.000	0.000	0.000
130	A	1791	LEU	0	-0.052	-0.015	78.020	0.000	0.000	0.000	0.000	0.000	0.000
131	A	1792	VAL	0	-0.037	-0.026	80.319	0.000	0.000	0.000	0.000	0.000	0.000
132	A	1793	SER	0	-0.004	-0.003	79.982	0.000	0.000	0.000	0.000	0.000	0.000
133	A	1794	SER	0	-0.050	-0.012	82.652	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1795	GLU	-1	-0.891	-0.944	85.281	0.009	0.009	0.000	0.000	0.000	0.000
135	A	1796	ASP	-1	-0.912	-0.953	88.558	0.006	0.006	0.000	0.000	0.000	0.000
136	A	1797	TYR	0	0.050	0.011	89.509	0.000	0.000	0.000	0.000	0.000	0.000
137	A	1798	GLY	0	0.001	0.003	93.397	0.000	0.000	0.000	0.000	0.000	0.000
138	A	1799	ARG	1	0.929	0.957	94.824	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	1800	ASP	-1	-0.802	-0.898	98.974	0.005	0.005	0.000	0.000	0.000	0.000
140	A	1801	LEU	0	0.081	0.036	99.480	0.000	0.000	0.000	0.000	0.000	0.000
141	A	1802	THR	0	0.046	0.029	98.669	0.000	0.000	0.000	0.000	0.000	0.000
142	A	1803	GLY	0	0.000	-0.002	96.429	0.000	0.000	0.000	0.000	0.000	0.000
143	A	1804	VAL	0	-0.013	-0.012	95.053	0.000	0.000	0.000	0.000	0.000	0.000
144	A	1805	GLN	0	0.028	0.010	94.626	0.000	0.000	0.000	0.000	0.000	0.000
145	A	1806	ASN	0	-0.090	-0.051	93.091	0.000	0.000	0.000	0.000	0.000	0.000
146	A	1807	LEU	0	-0.049	-0.018	89.764	0.000	0.000	0.000	0.000	0.000	0.000
147	A	1808	ARG	1	0.886	0.931	89.859	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	1809	LYS	1	0.933	0.978	90.237	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	1810	LYS	1	0.867	0.934	86.868	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	1811	HIS	0	0.040	0.024	84.692	0.000	0.000	0.000	0.000	0.000	0.000
151	A	1812	LYS	1	0.849	0.910	85.644	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	1813	ARG	1	0.943	0.967	84.254	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	1814	LEU	0	0.029	0.033	79.925	0.000	0.000	0.000	0.000	0.000	0.000
154	A	1815	GLU	-1	-0.776	-0.894	80.870	0.009	0.009	0.000	0.000	0.000	0.000
155	A	1816	ALA	0	-0.020	0.001	81.601	0.000	0.000	0.000	0.000	0.000	0.000
156	A	1817	GLU	-1	-0.871	-0.934	77.557	0.008	0.008	0.000	0.000	0.000	0.000
157	A	1818	LEU	0	-0.008	-0.010	76.538	0.000	0.000	0.000	0.000	0.000	0.000
158	A	1819	ALA	0	-0.007	0.001	76.644	0.000	0.000	0.000	0.000	0.000	0.000
159	A	1820	ALA	0	-0.041	-0.024	77.172	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1821	HIS	1	0.813	0.876	69.353	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	1822	GLU	-1	-0.782	-0.875	72.237	0.012	0.012	0.000	0.000	0.000	0.000
162	A	1823	PRO	0	0.010	-0.002	71.582	0.001	0.001	0.000	0.000	0.000	0.000
163	A	1824	ALA	0	-0.009	0.009	68.090	0.000	0.000	0.000	0.000	0.000	0.000
164	A	1825	ILE	0	-0.004	0.000	67.363	0.001	0.001	0.000	0.000	0.000	0.000
165	A	1826	GLN	0	-0.048	-0.041	67.904	0.000	0.000	0.000	0.000	0.000	0.000
166	A	1827	GLY	0	0.066	0.042	65.966	0.001	0.001	0.000	0.000	0.000	0.000
167	A	1828	VAL	0	0.004	0.027	62.683	0.001	0.001	0.000	0.000	0.000	0.000
168	A	1829	LEU	0	0.025	0.005	62.966	0.001	0.001	0.000	0.000	0.000	0.000
169	A	1830	ASP	-1	-0.873	-0.930	63.904	0.017	0.017	0.000	0.000	0.000	0.000
170	A	1831	THR	0	-0.063	-0.052	58.699	0.001	0.001	0.000	0.000	0.000	0.000
171	A	1832	GLY	0	0.034	0.008	59.222	0.001	0.001	0.000	0.000	0.000	0.000
172	A	1833	LYS	1	0.851	0.916	59.322	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	1834	LYS	1	0.867	0.927	55.729	-0.023	-0.023	0.000	0.000	0.000	0.000
174	A	1835	LEU	0	0.007	0.008	53.693	0.001	0.001	0.000	0.000	0.000	0.000
175	A	1836	SER	0	-0.017	-0.020	55.003	0.002	0.002	0.000	0.000	0.000	0.000
176	A	1837	ASP	-1	-0.938	-0.950	56.645	0.026	0.026	0.000	0.000	0.000	0.000
177	A	1838	ASP	-1	-0.936	-0.949	52.300	0.027	0.027	0.000	0.000	0.000	0.000
178	A	1839	ASN	0	-0.065	-0.055	51.335	0.002	0.002	0.000	0.000	0.000	0.000
179	A	1840	THR	0	0.010	0.018	50.436	0.001	0.001	0.000	0.000	0.000	0.000
180	A	1841	ILE	0	-0.035	-0.048	45.189	0.000	0.000	0.000	0.000	0.000	0.000
181	A	1842	GLY	0	-0.034	0.006	49.322	0.001	0.001	0.000	0.000	0.000	0.000
182	A	1843	LYS	1	0.927	0.946	52.346	-0.035	-0.035	0.000	0.000	0.000	0.000
183	A	1844	GLU	-1	-0.830	-0.924	55.100	0.032	0.032	0.000	0.000	0.000	0.000
184	A	1845	GLU	-1	-0.938	-0.952	54.970	0.027	0.027	0.000	0.000	0.000	0.000
185	A	1846	ILE	0	0.014	0.006	55.693	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	1847	GLN	0	-0.039	-0.025	58.486	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	1848	GLN	0	-0.042	-0.024	58.829	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	1849	ARG	1	0.839	0.908	59.216	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	1850	LEU	0	0.022	0.023	61.334	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	1851	ALA	0	-0.008	0.008	64.155	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	1852	GLN	0	0.038	0.013	64.070	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1853	PHE	0	-0.024	-0.015	65.207	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	1854	VAL	0	-0.002	-0.010	67.201	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	1855	ASP	-1	-0.844	-0.905	70.048	0.017	0.017	0.000	0.000	0.000	0.000
195	A	1856	HIS	0	-0.077	-0.048	67.472	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	1857	TRP	0	0.027	0.007	71.580	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	1858	LYS	1	0.861	0.906	73.292	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	1859	GLU	-1	-0.822	-0.884	75.208	0.014	0.014	0.000	0.000	0.000	0.000
199	A	1860	LEU	0	-0.046	-0.011	74.960	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	1861	LYS	1	0.872	0.921	76.469	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	1862	GLN	0	-0.049	-0.016	79.053	0.000	0.000	0.000	0.000	0.000	0.000
202	A	1863	LEU	0	0.005	-0.011	78.741	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1864	ALA	0	0.012	-0.006	81.555	0.000	0.000	0.000	0.000	0.000	0.000
204	A	1865	ALA	0	-0.007	0.005	83.332	0.000	0.000	0.000	0.000	0.000	0.000
205	A	1866	ALA	0	0.015	0.002	85.508	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1867	ARG	1	0.868	0.929	85.644	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	1868	GLY	0	0.001	-0.008	87.389	0.000	0.000	0.000	0.000	0.000	0.000
208	A	1869	GLN	0	-0.019	-0.023	89.210	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1870	ARG	1	0.917	0.973	90.909	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	1871	LEU	0	-0.034	-0.031	89.498	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1872	GLU	-1	-0.872	-0.907	93.343	0.007	0.007	0.000	0.000	0.000	0.000
212	A	1873	GLU	-1	-0.727	-0.841	95.087	0.008	0.008	0.000	0.000	0.000	0.000
213	A	1874	SER	0	-0.024	-0.025	95.848	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1875	LEU	0	-0.038	-0.014	97.331	0.000	0.000	0.000	0.000	0.000	0.000
215	A	1876	GLU	-1	-0.805	-0.909	99.081	0.007	0.007	0.000	0.000	0.000	0.000
216	A	1877	TYR	0	0.020	-0.002	100.785	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1878	GLN	0	-0.029	-0.018	99.850	0.000	0.000	0.000	0.000	0.000	0.000
218	A	1879	GLN	0	-0.039	-0.014	102.968	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1880	PHE	0	-0.009	-0.002	105.012	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1881	VAL	0	-0.018	-0.019	105.141	0.000	0.000	0.000	0.000	0.000	0.000
221	A	1882	ALA	0	-0.025	-0.017	106.621	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1883	ASN	0	0.047	0.021	108.471	0.000	0.000	0.000	0.000	0.000	0.000
223	A	1884	VAL	0	-0.016	0.001	110.760	0.000	0.000	0.000	0.000	0.000	0.000
224	A	1885	GLU	-1	-0.861	-0.948	109.704	0.005	0.005	0.000	0.000	0.000	0.000
225	A	1886	GLU	-1	-0.936	-0.952	112.923	0.004	0.004	0.000	0.000	0.000	0.000
226	A	1887	GLU	-1	-0.769	-0.854	114.600	0.004	0.004	0.000	0.000	0.000	0.000
227	A	1888	GLU	-1	-0.807	-0.903	115.197	0.005	0.005	0.000	0.000	0.000	0.000
228	A	1889	ALA	0	-0.005	0.012	116.243	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1890	TRP	0	-0.013	-0.013	118.205	0.000	0.000	0.000	0.000	0.000	0.000
230	A	1891	ILE	0	0.009	0.004	119.853	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1892	ASN	0	-0.045	-0.029	119.189	0.000	0.000	0.000	0.000	0.000	0.000
232	A	1893	GLU	-1	-0.842	-0.907	122.416	0.003	0.003	0.000	0.000	0.000	0.000
233	A	1894	LYS	1	0.832	0.910	124.356	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	1895	MET	0	-0.037	-0.014	125.203	0.000	0.000	0.000	0.000	0.000	0.000
235	A	1896	THR	0	-0.050	-0.021	125.910	0.000	0.000	0.000	0.000	0.000	0.000
236	A	1897	LEU	0	-0.020	-0.003	128.488	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1898	VAL	0	0.019	0.009	130.648	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1899	ALA	0	-0.077	-0.034	131.019	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1900	SER	0	-0.063	-0.039	132.970	0.000	0.000	0.000	0.000	0.000	0.000
240	A	1901	GLU	-1	-0.828	-0.893	135.711	0.003	0.003	0.000	0.000	0.000	0.000
241	A	1902	ASP	-1	-0.870	-0.927	138.557	0.003	0.003	0.000	0.000	0.000	0.000
242	A	1903	TYR	0	0.031	-0.016	141.017	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1904	GLY	0	-0.059	-0.023	143.606	0.000	0.000	0.000	0.000	0.000	0.000
244	A	1905	ASP	-1	-0.887	-0.946	145.568	0.002	0.002	0.000	0.000	0.000	0.000
245	A	1906	THR	0	-0.019	-0.019	148.487	0.000	0.000	0.000	0.000	0.000	0.000
246	A	1907	LEU	0	0.029	0.010	148.379	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1908	ALA	0	-0.027	-0.019	147.868	0.000	0.000	0.000	0.000	0.000	0.000
248	A	1909	ALA	0	0.032	0.010	144.177	0.000	0.000	0.000	0.000	0.000	0.000
249	A	1910	ILE	0	0.100	0.062	143.264	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1911	GLN	0	0.020	0.026	142.339	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1912	GLY	0	-0.012	0.001	142.105	0.000	0.000	0.000	0.000	0.000	0.000
252	A	1913	LEU	0	-0.027	-0.010	138.384	0.000	0.000	0.000	0.000	0.000	0.000
253	A	1914	LEU	0	0.056	0.020	138.496	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1915	LYS	1	0.917	0.976	138.858	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	1916	LYS	1	0.895	0.935	135.272	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	1917	HIS	0	-0.020	-0.011	134.443	0.000	0.000	0.000	0.000	0.000	0.000
257	A	1918	GLU	-1	-0.877	-0.958	134.930	0.003	0.003	0.000	0.000	0.000	0.000
258	A	1919	ALA	0	-0.065	-0.027	133.461	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1920	PHE	0	-0.002	0.009	128.151	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1921	GLU	-1	-0.782	-0.904	130.218	0.004	0.004	0.000	0.000	0.000	0.000
261	A	1922	THR	0	-0.087	-0.037	130.704	0.000	0.000	0.000	0.000	0.000	0.000
262	A	1923	ASP	-1	-0.839	-0.925	125.798	0.004	0.004	0.000	0.000	0.000	0.000
263	A	1924	PHE	0	0.009	-0.014	124.905	0.000	0.000	0.000	0.000	0.000	0.000
264	A	1925	THR	0	-0.054	-0.018	125.922	0.000	0.000	0.000	0.000	0.000	0.000
265	A	1926	VAL	0	0.010	-0.001	122.799	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1927	HIS	1	0.844	0.903	120.492	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	1928	LYS	1	0.789	0.888	121.007	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	1929	ASP	-1	-0.869	-0.932	121.680	0.005	0.005	0.000	0.000	0.000	0.000
269	A	1930	ARG	1	0.827	0.892	116.825	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	1931	VAL	0	-0.011	-0.004	116.598	0.000	0.000	0.000	0.000	0.000	0.000
271	A	1932	ASN	0	-0.011	0.004	116.519	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1933	ASP	-1	-0.865	-0.917	114.435	0.005	0.005	0.000	0.000	0.000	0.000
273	A	1934	VAL	0	-0.052	-0.020	111.767	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1935	CYS	0	-0.053	-0.038	111.657	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1936	ALA	0	0.025	0.030	111.964	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1937	ASN	0	-0.028	-0.025	107.063	0.000	0.000	0.000	0.000	0.000	0.000
277	A	1938	GLY	0	0.031	0.001	107.847	0.000	0.000	0.000	0.000	0.000	0.000
278	A	1939	GLU	-1	-0.845	-0.967	107.483	0.007	0.007	0.000	0.000	0.000	0.000
279	A	1940	ASP	-1	-0.826	-0.905	105.411	0.007	0.007	0.000	0.000	0.000	0.000
280	A	1941	LEU	0	-0.023	-0.015	102.697	0.000	0.000	0.000	0.000	0.000	0.000
281	A	1942	ILE	0	-0.034	-0.020	102.991	0.000	0.000	0.000	0.000	0.000	0.000
282	A	1943	LYS	1	0.798	0.901	103.822	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	1944	LYS	1	0.705	0.857	100.379	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	1945	ASN	0	-0.030	-0.007	98.543	0.000	0.000	0.000	0.000	0.000	0.000
285	A	1946	ASN	0	0.033	0.033	98.424	0.000	0.000	0.000	0.000	0.000	0.000
286	A	1947	HIS	0	-0.008	-0.023	95.285	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1948	HIS	1	0.803	0.903	97.870	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	1949	VAL	0	0.092	0.050	101.185	0.000	0.000	0.000	0.000	0.000	0.000
289	A	1950	GLU	-1	-0.910	-0.952	101.933	0.007	0.007	0.000	0.000	0.000	0.000
290	A	1951	ASN	0	-0.025	-0.026	102.542	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1952	ILE	0	0.025	0.036	103.833	0.000	0.000	0.000	0.000	0.000	0.000
292	A	1953	THR	0	0.031	0.024	107.274	0.000	0.000	0.000	0.000	0.000	0.000
293	A	1954	ALA	0	-0.024	-0.011	108.744	0.000	0.000	0.000	0.000	0.000	0.000
294	A	1955	LYS	1	0.863	0.913	107.594	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	1956	MET	0	-0.010	0.029	110.401	0.000	0.000	0.000	0.000	0.000	0.000
296	A	1957	LYS	1	0.919	0.960	113.224	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	1958	GLY	0	-0.035	-0.017	114.276	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1959	LEU	0	0.044	0.032	114.941	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1960	LYS	1	0.934	0.946	114.934	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	1961	GLY	0	-0.003	0.014	118.848	0.000	0.000	0.000	0.000	0.000	0.000
301	A	1962	LYS	1	0.868	0.922	115.644	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	1963	VAL	0	0.003	0.003	120.593	0.000	0.000	0.000	0.000	0.000	0.000
303	A	1964	SER	0	-0.037	-0.013	123.064	0.000	0.000	0.000	0.000	0.000	0.000
304	A	1965	ASP	-1	-0.917	-0.964	123.276	0.005	0.005	0.000	0.000	0.000	0.000
305	A	1966	LEU	0	-0.015	-0.024	124.910	0.000	0.000	0.000	0.000	0.000	0.000
306	A	1967	GLU	-1	-0.831	-0.906	126.987	0.004	0.004	0.000	0.000	0.000	0.000
307	A	1968	LYS	1	0.844	0.950	128.933	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	1969	ALA	0	-0.039	-0.035	130.186	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1970	ALA	0	0.022	0.003	130.822	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1971	ALA	0	0.029	0.020	132.633	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1972	GLN	0	0.008	-0.002	134.493	0.000	0.000	0.000	0.000	0.000	0.000
312	A	1973	ARG	1	0.905	0.974	135.565	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	1974	LYS	1	0.862	0.924	137.023	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	1975	ALA	0	-0.035	-0.023	138.848	0.000	0.000	0.000	0.000	0.000	0.000
315	A	1976	LYS	1	0.792	0.894	140.559	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	1977	LEU	0	-0.031	-0.011	138.592	0.000	0.000	0.000	0.000	0.000	0.000
317	A	1978	ASP	-1	-0.934	-0.951	142.127	0.003	0.003	0.000	0.000	0.000	0.000
318	A	1979	GLU	-1	-1.006	-0.995	144.215	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1662:ALA)