FMO DATABASE

FMODB ID: QYM8Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3625216.62482
FMO2-HF: Nuclear repulsion	3498501.139293
FMO2-HF: Total energy	-126715.485526
FMO2-MP2: Total energy	-127088.880967

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.
-11.119	-15.176	12.509	-4.287	-4.166	0.027

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 : 0.050 / q_NPA : 0.025

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	0.948	0.960	3.873	0.545	1.817	-0.017	-0.688	-0.568	0.002
4	A	1665	GLN	0	0.042	0.037	7.232	-0.048	-0.048	0.000	0.000	0.000	0.000
5	A	1666	GLN	0	0.060	0.015	2.013	-9.751	-15.539	12.501	-3.451	-3.263	0.026
6	A	1667	ASN	0	-0.063	-0.023	3.378	-0.751	-0.292	0.025	-0.148	-0.335	-0.001
7	A	1668	PHE	0	0.067	0.043	6.056	-0.129	-0.129	0.000	0.000	0.000	0.000
8	A	1669	ASN	0	-0.044	-0.043	9.370	-0.285	-0.285	0.000	0.000	0.000	0.000
9	A	1670	THR	0	-0.079	-0.048	7.036	-0.061	-0.061	0.000	0.000	0.000	0.000
10	A	1671	GLY	0	0.072	0.027	9.376	-0.136	-0.136	0.000	0.000	0.000	0.000
11	A	1672	ILE	0	-0.012	-0.005	11.255	-0.076	-0.076	0.000	0.000	0.000	0.000
12	A	1673	LYS	1	0.931	0.986	10.472	-0.886	-0.886	0.000	0.000	0.000	0.000
13	A	1674	ASP	-1	-0.876	-0.941	11.456	0.285	0.285	0.000	0.000	0.000	0.000
14	A	1675	PHE	0	-0.026	-0.020	14.882	-0.056	-0.056	0.000	0.000	0.000	0.000
15	A	1676	ASP	-1	-0.803	-0.911	17.136	0.230	0.230	0.000	0.000	0.000	0.000
16	A	1677	PHE	0	-0.036	0.003	18.155	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	1678	TRP	0	0.030	0.007	19.254	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	1679	LEU	0	-0.032	-0.013	20.583	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	1680	SER	0	-0.019	-0.022	22.540	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	1681	GLU	-1	-0.946	-0.959	23.039	0.065	0.065	0.000	0.000	0.000	0.000
21	A	1682	VAL	0	0.008	-0.010	24.942	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	1683	GLU	-1	-0.804	-0.886	26.515	0.108	0.108	0.000	0.000	0.000	0.000
23	A	1684	ALA	0	-0.015	0.003	28.493	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	1685	LEU	0	-0.038	-0.020	28.275	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	1686	LEU	0	-0.075	-0.048	30.265	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	1687	ALA	0	-0.018	0.006	33.073	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	1688	SER	0	-0.085	-0.016	34.933	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	1689	GLU	-1	-0.847	-0.948	37.353	0.041	0.041	0.000	0.000	0.000	0.000
29	A	1690	ASP	-1	-0.843	-0.915	41.021	0.020	0.020	0.000	0.000	0.000	0.000
30	A	1691	TYR	0	-0.021	-0.021	40.084	0.000	0.000	0.000	0.000	0.000	0.000
31	A	1692	GLY	0	0.000	0.008	43.888	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	1693	LYS	1	0.900	0.942	46.133	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	1694	ASP	-1	-0.755	-0.847	49.089	0.010	0.010	0.000	0.000	0.000	0.000
34	A	1695	LEU	0	0.086	0.041	48.712	0.000	0.000	0.000	0.000	0.000	0.000
35	A	1696	ALA	0	-0.005	0.020	47.787	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	1697	SER	0	-0.011	-0.033	45.036	0.000	0.000	0.000	0.000	0.000	0.000
37	A	1698	VAL	0	0.047	0.029	43.807	0.000	0.000	0.000	0.000	0.000	0.000
38	A	1699	ASN	0	-0.016	-0.022	43.291	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	1700	ASN	0	-0.067	-0.036	41.391	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	1701	LEU	0	0.004	0.017	39.446	0.000	0.000	0.000	0.000	0.000	0.000
41	A	1702	LEU	0	0.016	0.008	38.482	0.001	0.001	0.000	0.000	0.000	0.000
42	A	1703	LYS	1	0.888	0.946	37.641	0.004	0.004	0.000	0.000	0.000	0.000
43	A	1704	LYS	1	0.930	0.958	34.044	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	1705	HIS	0	-0.013	-0.024	33.868	0.005	0.005	0.000	0.000	0.000	0.000
45	A	1706	GLN	0	0.009	0.005	33.571	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	1707	LEU	0	-0.026	-0.017	31.277	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	1708	LEU	0	0.029	0.028	28.198	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	1709	GLU	-1	-0.782	-0.874	28.832	0.005	0.005	0.000	0.000	0.000	0.000
49	A	1710	ALA	0	-0.007	0.005	29.199	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	1711	ASP	-1	-0.812	-0.908	23.843	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	1712	ILE	0	-0.007	-0.007	24.355	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	1713	SER	0	-0.009	-0.011	24.843	0.001	0.001	0.000	0.000	0.000	0.000
53	A	1714	ALA	0	-0.026	-0.009	23.106	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	1715	HIS	1	0.814	0.913	19.528	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	1716	GLU	-1	-0.800	-0.888	20.240	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	1717	ASP	-1	-0.879	-0.942	19.121	-0.092	-0.092	0.000	0.000	0.000	0.000
57	A	1718	ARG	1	0.878	0.912	11.832	0.220	0.220	0.000	0.000	0.000	0.000
58	A	1719	LEU	0	0.038	0.037	16.346	0.023	0.023	0.000	0.000	0.000	0.000
59	A	1720	LYS	1	0.866	0.936	18.560	0.058	0.058	0.000	0.000	0.000	0.000
60	A	1721	ASP	-1	-0.811	-0.864	12.908	-0.195	-0.195	0.000	0.000	0.000	0.000
61	A	1722	LEU	0	0.012	0.009	12.274	0.012	0.012	0.000	0.000	0.000	0.000
62	A	1723	ASN	0	-0.021	-0.030	14.787	0.061	0.061	0.000	0.000	0.000	0.000
63	A	1724	SER	0	0.027	0.011	15.685	0.015	0.015	0.000	0.000	0.000	0.000
64	A	1725	GLN	0	-0.086	-0.064	9.834	0.114	0.114	0.000	0.000	0.000	0.000
65	A	1726	ALA	0	0.048	0.037	13.168	0.058	0.058	0.000	0.000	0.000	0.000
66	A	1727	ASP	-1	-0.784	-0.857	15.425	0.100	0.100	0.000	0.000	0.000	0.000
67	A	1728	SER	0	-0.061	-0.037	12.878	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	1729	LEU	0	-0.059	-0.016	10.431	0.030	0.030	0.000	0.000	0.000	0.000
69	A	1730	MET	0	0.012	0.010	14.263	0.022	0.022	0.000	0.000	0.000	0.000
70	A	1731	THR	0	-0.069	-0.018	16.969	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	1732	SER	0	-0.047	-0.045	14.078	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	1733	SER	0	0.031	0.014	15.953	0.053	0.053	0.000	0.000	0.000	0.000
73	A	1734	ALA	0	-0.044	-0.013	13.703	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	1735	PHE	0	-0.017	-0.010	13.512	0.116	0.116	0.000	0.000	0.000	0.000
75	A	1736	ASP	-1	-0.792	-0.898	16.121	0.293	0.293	0.000	0.000	0.000	0.000
76	A	1737	THR	0	0.018	0.009	17.414	0.035	0.035	0.000	0.000	0.000	0.000
77	A	1738	SER	0	0.018	-0.004	18.766	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	1739	GLN	0	0.011	0.013	16.200	0.031	0.031	0.000	0.000	0.000	0.000
79	A	1740	VAL	0	-0.006	-0.017	13.997	0.056	0.056	0.000	0.000	0.000	0.000
80	A	1741	LYS	1	0.794	0.884	17.026	-0.199	-0.199	0.000	0.000	0.000	0.000
81	A	1742	ASP	-1	-0.825	-0.917	20.162	0.304	0.304	0.000	0.000	0.000	0.000
82	A	1743	LYS	1	0.865	0.945	14.742	-0.650	-0.650	0.000	0.000	0.000	0.000
83	A	1744	ARG	1	0.806	0.864	17.875	-0.138	-0.138	0.000	0.000	0.000	0.000
84	A	1745	GLU	-1	-0.852	-0.902	19.190	0.117	0.117	0.000	0.000	0.000	0.000
85	A	1746	THR	0	-0.003	-0.010	21.203	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	1747	ILE	0	0.002	0.001	17.097	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	1748	ASN	0	-0.006	0.005	21.212	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	1749	GLY	0	0.014	0.014	23.584	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	1750	ARG	1	0.761	0.844	21.847	-0.175	-0.175	0.000	0.000	0.000	0.000
90	A	1751	PHE	0	0.015	0.003	23.102	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	1752	GLN	0	-0.025	-0.011	25.378	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	1753	ARG	1	0.858	0.895	28.663	-0.096	-0.096	0.000	0.000	0.000	0.000
93	A	1754	ILE	0	0.024	0.020	25.069	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	1755	LYS	1	0.877	0.935	27.884	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	1756	SER	0	-0.036	-0.006	30.595	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	1757	MET	0	0.012	0.007	30.904	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	1758	ALA	0	0.050	0.035	31.803	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	1759	ALA	0	-0.022	-0.006	33.880	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	1760	ALA	0	0.003	0.000	36.426	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	1761	ARG	1	0.895	0.948	35.762	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	1762	ARG	1	0.906	0.928	36.269	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	1763	ALA	0	-0.024	-0.003	39.055	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	1764	LYS	1	0.944	0.983	41.837	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	1765	LEU	0	0.014	0.010	39.044	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	1766	ASN	0	-0.087	-0.060	41.788	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	1767	GLU	-1	-0.909	-0.956	44.961	0.017	0.017	0.000	0.000	0.000	0.000
107	A	1768	SER	0	0.018	-0.015	46.193	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	1769	HIS	0	-0.007	-0.003	46.631	0.000	0.000	0.000	0.000	0.000	0.000
109	A	1770	ARG	1	0.945	0.975	46.476	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	1771	LEU	0	0.000	0.018	50.859	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	1772	HIS	0	0.015	-0.009	49.301	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	1773	GLN	0	-0.112	-0.056	52.579	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	1774	PHE	0	0.032	0.022	54.245	0.000	0.000	0.000	0.000	0.000	0.000
114	A	1775	PHE	0	0.025	-0.005	54.465	0.000	0.000	0.000	0.000	0.000	0.000
115	A	1776	ARG	1	0.777	0.883	56.392	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	1777	ASP	-1	-0.811	-0.902	58.263	0.001	0.001	0.000	0.000	0.000	0.000
117	A	1778	MET	0	-0.043	-0.016	60.611	0.000	0.000	0.000	0.000	0.000	0.000
118	A	1779	ASP	-1	-0.859	-0.941	59.909	0.007	0.007	0.000	0.000	0.000	0.000
119	A	1780	ASP	-1	-0.832	-0.882	61.552	0.001	0.001	0.000	0.000	0.000	0.000
120	A	1781	GLU	-1	-0.788	-0.860	64.326	0.002	0.002	0.000	0.000	0.000	0.000
121	A	1782	GLU	-1	-0.831	-0.890	64.605	0.008	0.008	0.000	0.000	0.000	0.000
122	A	1783	SER	0	-0.104	-0.053	66.399	0.000	0.000	0.000	0.000	0.000	0.000
123	A	1784	TRP	0	0.062	0.029	68.307	0.000	0.000	0.000	0.000	0.000	0.000
124	A	1785	ILE	0	0.007	-0.004	69.832	0.000	0.000	0.000	0.000	0.000	0.000
125	A	1786	LYS	1	0.874	0.920	67.332	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	1787	GLU	-1	-0.854	-0.911	72.537	0.001	0.001	0.000	0.000	0.000	0.000
127	A	1788	LYS	1	0.775	0.868	74.352	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	1789	LYS	1	0.775	0.865	73.642	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	1790	LEU	0	0.008	0.022	76.261	0.000	0.000	0.000	0.000	0.000	0.000
130	A	1791	LEU	0	-0.050	-0.018	78.404	0.000	0.000	0.000	0.000	0.000	0.000
131	A	1792	VAL	0	-0.034	-0.022	80.442	0.000	0.000	0.000	0.000	0.000	0.000
132	A	1793	SER	0	-0.038	-0.028	80.186	0.000	0.000	0.000	0.000	0.000	0.000
133	A	1794	SER	0	-0.045	-0.012	82.798	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1795	GLU	-1	-0.813	-0.899	85.529	0.004	0.004	0.000	0.000	0.000	0.000
135	A	1796	ASP	-1	-0.921	-0.955	88.855	0.002	0.002	0.000	0.000	0.000	0.000
136	A	1797	TYR	0	0.016	-0.021	89.363	0.000	0.000	0.000	0.000	0.000	0.000
137	A	1798	GLY	0	0.005	0.006	93.769	0.000	0.000	0.000	0.000	0.000	0.000
138	A	1799	ARG	1	0.942	0.968	94.947	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	1800	ASP	-1	-0.811	-0.898	99.164	0.001	0.001	0.000	0.000	0.000	0.000
140	A	1801	LEU	0	0.076	0.033	99.660	0.000	0.000	0.000	0.000	0.000	0.000
141	A	1802	THR	0	0.036	0.019	98.975	0.000	0.000	0.000	0.000	0.000	0.000
142	A	1803	GLY	0	0.004	0.000	96.458	0.000	0.000	0.000	0.000	0.000	0.000
143	A	1804	VAL	0	0.014	0.006	95.210	0.000	0.000	0.000	0.000	0.000	0.000
144	A	1805	GLN	0	-0.004	0.004	95.066	0.000	0.000	0.000	0.000	0.000	0.000
145	A	1806	ASN	0	-0.072	-0.060	93.501	0.000	0.000	0.000	0.000	0.000	0.000
146	A	1807	LEU	0	-0.068	-0.022	90.229	0.000	0.000	0.000	0.000	0.000	0.000
147	A	1808	ARG	1	0.902	0.937	90.234	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	1809	LYS	1	0.909	0.970	90.409	0.001	0.001	0.000	0.000	0.000	0.000
149	A	1810	LYS	1	0.878	0.941	87.317	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	1811	HIS	0	0.034	0.026	84.777	0.000	0.000	0.000	0.000	0.000	0.000
151	A	1812	LYS	1	0.836	0.902	85.718	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	1813	ARG	1	0.951	0.966	84.638	0.000	0.000	0.000	0.000	0.000	0.000
153	A	1814	LEU	0	0.038	0.037	80.039	0.000	0.000	0.000	0.000	0.000	0.000
154	A	1815	GLU	-1	-0.778	-0.896	81.078	0.003	0.003	0.000	0.000	0.000	0.000
155	A	1816	ALA	0	-0.018	-0.004	81.700	0.000	0.000	0.000	0.000	0.000	0.000
156	A	1817	GLU	-1	-0.865	-0.928	77.506	0.000	0.000	0.000	0.000	0.000	0.000
157	A	1818	LEU	0	-0.030	-0.016	77.029	0.000	0.000	0.000	0.000	0.000	0.000
158	A	1819	ALA	0	0.004	-0.004	77.049	0.000	0.000	0.000	0.000	0.000	0.000
159	A	1820	ALA	0	-0.035	-0.018	77.679	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1821	HIS	1	0.813	0.880	69.915	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	1822	GLU	-1	-0.754	-0.859	72.608	0.004	0.004	0.000	0.000	0.000	0.000
162	A	1823	PRO	0	0.004	-0.003	72.059	0.000	0.000	0.000	0.000	0.000	0.000
163	A	1824	ALA	0	-0.007	0.012	68.549	0.000	0.000	0.000	0.000	0.000	0.000
164	A	1825	ILE	0	0.016	0.010	67.653	0.000	0.000	0.000	0.000	0.000	0.000
165	A	1826	GLN	0	-0.059	-0.046	68.146	0.000	0.000	0.000	0.000	0.000	0.000
166	A	1827	GLY	0	0.059	0.031	66.243	0.001	0.001	0.000	0.000	0.000	0.000
167	A	1828	VAL	0	0.004	0.018	63.031	0.000	0.000	0.000	0.000	0.000	0.000
168	A	1829	LEU	0	0.023	0.003	63.399	0.001	0.001	0.000	0.000	0.000	0.000
169	A	1830	ASP	-1	-0.890	-0.930	64.470	0.006	0.006	0.000	0.000	0.000	0.000
170	A	1831	THR	0	-0.045	-0.035	58.896	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1832	GLY	0	0.034	0.007	59.497	0.001	0.001	0.000	0.000	0.000	0.000
172	A	1833	LYS	1	0.847	0.913	59.705	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	1834	LYS	1	0.870	0.933	55.792	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	1835	LEU	0	0.005	0.007	53.964	0.001	0.001	0.000	0.000	0.000	0.000
175	A	1836	SER	0	0.037	0.018	55.114	0.002	0.002	0.000	0.000	0.000	0.000
176	A	1837	ASP	-1	-0.931	-0.960	56.732	0.013	0.013	0.000	0.000	0.000	0.000
177	A	1838	ASP	-1	-0.905	-0.938	52.678	0.011	0.011	0.000	0.000	0.000	0.000
178	A	1839	ASN	0	-0.110	-0.067	51.987	0.002	0.002	0.000	0.000	0.000	0.000
179	A	1840	THR	0	-0.028	-0.014	50.739	0.001	0.001	0.000	0.000	0.000	0.000
180	A	1841	ILE	0	-0.043	-0.047	45.798	0.000	0.000	0.000	0.000	0.000	0.000
181	A	1842	GLY	0	0.003	0.027	49.934	0.001	0.001	0.000	0.000	0.000	0.000
182	A	1843	LYS	1	0.890	0.934	52.943	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	1844	GLU	-1	-0.793	-0.905	55.537	0.020	0.020	0.000	0.000	0.000	0.000
184	A	1845	GLU	-1	-0.949	-0.945	55.538	0.015	0.015	0.000	0.000	0.000	0.000
185	A	1846	ILE	0	0.000	-0.003	56.095	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	1847	GLN	0	-0.024	-0.012	58.866	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	1848	GLN	0	-0.033	-0.023	58.944	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	1849	ARG	1	0.828	0.892	59.435	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	1850	LEU	0	0.000	0.003	62.000	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	1851	ALA	0	-0.004	0.003	64.469	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	1852	GLN	0	0.023	0.016	64.547	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1853	PHE	0	0.015	0.009	65.784	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	1854	VAL	0	0.017	0.002	67.788	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	1855	ASP	-1	-0.851	-0.912	70.346	0.009	0.009	0.000	0.000	0.000	0.000
195	A	1856	HIS	0	-0.040	-0.031	67.887	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1857	TRP	0	0.032	0.006	71.856	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	1858	LYS	1	0.812	0.887	73.643	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	1859	GLU	-1	-0.802	-0.876	75.187	0.007	0.007	0.000	0.000	0.000	0.000
199	A	1860	LEU	0	-0.048	-0.009	75.122	0.000	0.000	0.000	0.000	0.000	0.000
200	A	1861	LYS	1	0.861	0.914	76.363	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	1862	GLN	0	-0.041	-0.020	79.314	0.000	0.000	0.000	0.000	0.000	0.000
202	A	1863	LEU	0	0.020	0.011	79.275	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1864	ALA	0	0.005	0.000	81.565	0.000	0.000	0.000	0.000	0.000	0.000
204	A	1865	ALA	0	0.006	0.006	83.455	0.000	0.000	0.000	0.000	0.000	0.000
205	A	1866	ALA	0	-0.002	0.005	85.772	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1867	ARG	1	0.862	0.930	85.770	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	1868	GLY	0	0.005	-0.002	87.588	0.000	0.000	0.000	0.000	0.000	0.000
208	A	1869	GLN	0	-0.003	-0.029	89.375	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1870	ARG	1	0.911	0.956	91.118	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	1871	LEU	0	-0.026	-0.022	89.769	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1872	GLU	-1	-0.882	-0.922	93.542	0.002	0.002	0.000	0.000	0.000	0.000
212	A	1873	GLU	-1	-0.738	-0.832	94.989	0.004	0.004	0.000	0.000	0.000	0.000
213	A	1874	SER	0	0.006	-0.014	96.146	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1875	LEU	0	-0.047	-0.011	97.688	0.000	0.000	0.000	0.000	0.000	0.000
215	A	1876	GLU	-1	-0.806	-0.905	99.484	0.003	0.003	0.000	0.000	0.000	0.000
216	A	1877	TYR	0	0.024	0.008	101.191	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1878	GLN	0	-0.028	-0.021	100.213	0.000	0.000	0.000	0.000	0.000	0.000
218	A	1879	GLN	0	-0.057	-0.026	103.338	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1880	PHE	0	0.003	-0.001	105.435	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1881	VAL	0	0.000	-0.007	105.708	0.000	0.000	0.000	0.000	0.000	0.000
221	A	1882	ALA	0	-0.023	-0.007	107.056	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1883	ASN	0	-0.005	-0.010	108.903	0.000	0.000	0.000	0.000	0.000	0.000
223	A	1884	VAL	0	0.007	0.019	111.104	0.000	0.000	0.000	0.000	0.000	0.000
224	A	1885	GLU	-1	-0.797	-0.895	110.169	0.002	0.002	0.000	0.000	0.000	0.000
225	A	1886	GLU	-1	-0.887	-0.908	113.216	0.001	0.001	0.000	0.000	0.000	0.000
226	A	1887	GLU	-1	-0.755	-0.842	115.024	0.001	0.001	0.000	0.000	0.000	0.000
227	A	1888	GLU	-1	-0.809	-0.897	115.524	0.002	0.002	0.000	0.000	0.000	0.000
228	A	1889	ALA	0	-0.004	0.003	116.707	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1890	TRP	0	-0.023	-0.019	118.623	0.000	0.000	0.000	0.000	0.000	0.000
230	A	1891	ILE	0	0.014	0.003	120.032	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1892	ASN	0	-0.038	-0.024	119.970	0.000	0.000	0.000	0.000	0.000	0.000
232	A	1893	GLU	-1	-0.853	-0.909	122.946	0.000	0.000	0.000	0.000	0.000	0.000
233	A	1894	LYS	1	0.828	0.913	124.769	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	1895	MET	0	-0.028	-0.010	125.909	0.000	0.000	0.000	0.000	0.000	0.000
235	A	1896	THR	0	-0.056	-0.029	126.004	0.000	0.000	0.000	0.000	0.000	0.000
236	A	1897	LEU	0	-0.037	-0.017	128.687	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1898	VAL	0	-0.012	-0.004	131.006	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1899	ALA	0	-0.010	-0.005	131.620	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1900	SER	0	-0.075	-0.043	133.503	0.000	0.000	0.000	0.000	0.000	0.000
240	A	1901	GLU	-1	-0.796	-0.887	135.781	0.001	0.001	0.000	0.000	0.000	0.000
241	A	1902	ASP	-1	-0.883	-0.929	138.480	0.001	0.001	0.000	0.000	0.000	0.000
242	A	1903	TYR	0	0.007	-0.027	141.197	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1904	GLY	0	-0.035	-0.006	143.882	0.000	0.000	0.000	0.000	0.000	0.000
244	A	1905	ASP	-1	-0.880	-0.932	145.819	0.000	0.000	0.000	0.000	0.000	0.000
245	A	1906	THR	0	-0.028	-0.032	148.895	0.000	0.000	0.000	0.000	0.000	0.000
246	A	1907	LEU	0	0.025	0.008	148.670	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1908	ALA	0	-0.015	-0.012	148.122	0.000	0.000	0.000	0.000	0.000	0.000
248	A	1909	ALA	0	0.017	0.018	144.726	0.000	0.000	0.000	0.000	0.000	0.000
249	A	1910	ILE	0	0.074	0.053	143.765	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1911	GLN	0	0.004	-0.004	143.248	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1912	GLY	0	-0.020	-0.010	142.491	0.000	0.000	0.000	0.000	0.000	0.000
252	A	1913	LEU	0	-0.011	-0.009	138.834	0.000	0.000	0.000	0.000	0.000	0.000
253	A	1914	LEU	0	0.038	0.031	138.885	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1915	LYS	1	0.915	0.959	139.260	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1916	LYS	1	0.888	0.939	135.146	0.000	0.000	0.000	0.000	0.000	0.000
256	A	1917	HIS	0	0.000	0.005	134.852	0.000	0.000	0.000	0.000	0.000	0.000
257	A	1918	GLU	-1	-0.814	-0.944	134.910	0.001	0.001	0.000	0.000	0.000	0.000
258	A	1919	ALA	0	-0.060	-0.019	133.654	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1920	PHE	0	0.011	0.018	128.679	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1921	GLU	-1	-0.756	-0.882	130.367	0.001	0.001	0.000	0.000	0.000	0.000
261	A	1922	THR	0	-0.103	-0.041	130.791	0.000	0.000	0.000	0.000	0.000	0.000
262	A	1923	ASP	-1	-0.820	-0.918	125.899	0.001	0.001	0.000	0.000	0.000	0.000
263	A	1924	PHE	0	0.018	-0.009	125.607	0.000	0.000	0.000	0.000	0.000	0.000
264	A	1925	THR	0	-0.056	-0.034	126.313	0.000	0.000	0.000	0.000	0.000	0.000
265	A	1926	VAL	0	0.002	-0.004	123.104	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1927	HIS	1	0.810	0.892	120.699	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	1928	LYS	1	0.818	0.893	121.453	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	1929	ASP	-1	-0.875	-0.919	122.083	0.002	0.002	0.000	0.000	0.000	0.000
269	A	1930	ARG	1	0.799	0.857	116.788	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	1931	VAL	0	-0.011	-0.009	117.216	0.000	0.000	0.000	0.000	0.000	0.000
271	A	1932	ASN	0	-0.017	-0.005	117.069	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1933	ASP	-1	-0.877	-0.924	114.860	0.002	0.002	0.000	0.000	0.000	0.000
273	A	1934	VAL	0	-0.069	-0.035	112.292	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1935	CYS	0	-0.085	-0.057	112.126	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1936	ALA	0	0.034	0.017	112.297	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1937	ASN	0	0.001	-0.005	107.352	0.000	0.000	0.000	0.000	0.000	0.000
277	A	1938	GLY	0	0.041	0.014	108.111	0.000	0.000	0.000	0.000	0.000	0.000
278	A	1939	GLU	-1	-0.813	-0.930	108.019	0.003	0.003	0.000	0.000	0.000	0.000
279	A	1940	ASP	-1	-0.845	-0.912	105.933	0.003	0.003	0.000	0.000	0.000	0.000
280	A	1941	LEU	0	-0.032	-0.024	103.413	0.000	0.000	0.000	0.000	0.000	0.000
281	A	1942	ILE	0	-0.031	-0.014	103.494	0.000	0.000	0.000	0.000	0.000	0.000
282	A	1943	LYS	1	0.813	0.905	104.139	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	1944	LYS	1	0.749	0.876	100.921	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	1945	ASN	0	-0.059	-0.024	99.012	0.000	0.000	0.000	0.000	0.000	0.000
285	A	1946	ASN	0	0.002	0.007	98.857	0.000	0.000	0.000	0.000	0.000	0.000
286	A	1947	HIS	0	-0.018	-0.035	95.608	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1948	HIS	1	0.811	0.915	98.252	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	1949	VAL	0	0.074	0.040	101.610	0.000	0.000	0.000	0.000	0.000	0.000
289	A	1950	GLU	-1	-0.888	-0.927	102.549	0.004	0.004	0.000	0.000	0.000	0.000
290	A	1951	ASN	0	-0.033	-0.025	102.460	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1952	ILE	0	0.011	0.015	103.803	0.000	0.000	0.000	0.000	0.000	0.000
292	A	1953	THR	0	0.011	0.002	107.501	0.000	0.000	0.000	0.000	0.000	0.000
293	A	1954	ALA	0	-0.042	-0.021	108.913	0.000	0.000	0.000	0.000	0.000	0.000
294	A	1955	LYS	1	0.802	0.875	108.595	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	1956	MET	0	0.000	0.029	110.505	0.000	0.000	0.000	0.000	0.000	0.000
296	A	1957	LYS	1	0.928	0.970	113.459	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	1958	GLY	0	-0.025	-0.013	114.459	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1959	LEU	0	0.043	0.023	115.239	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1960	LYS	1	0.893	0.923	115.259	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	1961	GLY	0	-0.021	0.005	119.091	0.000	0.000	0.000	0.000	0.000	0.000
301	A	1962	LYS	1	0.851	0.905	115.833	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	1963	VAL	0	0.030	0.017	121.002	0.000	0.000	0.000	0.000	0.000	0.000
303	A	1964	SER	0	-0.026	-0.017	123.398	0.000	0.000	0.000	0.000	0.000	0.000
304	A	1965	ASP	-1	-0.946	-0.978	123.447	0.002	0.002	0.000	0.000	0.000	0.000
305	A	1966	LEU	0	0.001	-0.006	125.086	0.000	0.000	0.000	0.000	0.000	0.000
306	A	1967	GLU	-1	-0.839	-0.902	127.281	0.002	0.002	0.000	0.000	0.000	0.000
307	A	1968	LYS	1	0.878	0.947	129.530	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	1969	ALA	0	-0.027	-0.017	130.256	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1970	ALA	0	0.013	0.003	131.241	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1971	ALA	0	0.027	0.013	133.088	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1972	GLN	0	-0.022	-0.016	134.493	0.000	0.000	0.000	0.000	0.000	0.000
312	A	1973	ARG	1	0.851	0.955	135.946	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	1974	LYS	1	0.839	0.917	137.242	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	1975	ALA	0	0.003	-0.003	138.974	0.000	0.000	0.000	0.000	0.000	0.000
315	A	1976	LYS	1	0.791	0.887	140.683	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	1977	LEU	0	-0.050	-0.020	138.602	0.000	0.000	0.000	0.000	0.000	0.000
317	A	1978	ASP	-1	-0.879	-0.928	142.375	0.001	0.001	0.000	0.000	0.000	0.000
318	A	1979	GLU	-1	-1.028	-0.997	144.747	0.001	0.001	0.000	0.000	0.000	0.000

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