FMO DATABASE

FMODB ID: Z6L2N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3620681.15289
FMO2-HF: Nuclear repulsion	3493971.083686
FMO2-HF: Total energy	-126710.069204
FMO2-MP2: Total energy	-127084.006434

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.
-6.55	-6.894	6.552	-2.526	-3.683	0.017

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 : 0.024 / q_NPA : 0.007

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	0.975	0.985	3.790	1.087	2.605	-0.028	-0.813	-0.678	0.003
4	A	1665	GLN	0	0.049	0.038	7.058	0.087	0.087	0.000	0.000	0.000	0.000
5	A	1666	GLN	0	0.018	0.001	2.369	-4.271	-6.459	6.578	-1.664	-2.727	0.014
6	A	1667	ASN	0	0.023	0.006	4.063	-1.051	-0.725	0.002	-0.049	-0.278	0.000
7	A	1668	PHE	0	-0.024	0.003	5.828	-0.456	-0.456	0.000	0.000	0.000	0.000
8	A	1669	ASN	0	-0.003	-0.007	9.250	-0.526	-0.526	0.000	0.000	0.000	0.000
9	A	1670	THR	0	-0.036	-0.016	6.747	-0.272	-0.272	0.000	0.000	0.000	0.000
10	A	1671	GLY	0	0.063	0.026	9.036	-0.233	-0.233	0.000	0.000	0.000	0.000
11	A	1672	ILE	0	-0.035	-0.021	10.747	-0.126	-0.126	0.000	0.000	0.000	0.000
12	A	1673	LYS	1	0.949	0.970	11.846	-0.898	-0.898	0.000	0.000	0.000	0.000
13	A	1674	ASP	-1	-0.892	-0.940	11.196	0.432	0.432	0.000	0.000	0.000	0.000
14	A	1675	PHE	0	-0.037	-0.032	14.437	-0.077	-0.077	0.000	0.000	0.000	0.000
15	A	1676	ASP	-1	-0.891	-0.963	16.729	0.348	0.348	0.000	0.000	0.000	0.000
16	A	1677	PHE	0	-0.056	-0.020	17.707	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	1678	TRP	0	0.027	0.008	18.890	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	1679	LEU	0	-0.024	-0.013	20.351	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	1680	SER	0	0.042	0.015	22.621	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	1681	GLU	-1	-0.955	-0.948	23.106	0.109	0.109	0.000	0.000	0.000	0.000
21	A	1682	VAL	0	0.002	-0.014	24.657	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	1683	GLU	-1	-0.868	-0.931	26.261	0.162	0.162	0.000	0.000	0.000	0.000
23	A	1684	ALA	0	-0.007	-0.005	28.183	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	1685	LEU	0	-0.009	-0.003	28.056	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	1686	LEU	0	-0.113	-0.052	30.166	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	1687	ALA	0	-0.017	-0.001	32.849	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	1688	SER	0	-0.076	-0.028	34.701	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	1689	GLU	-1	-0.890	-0.954	37.105	0.062	0.062	0.000	0.000	0.000	0.000
29	A	1690	ASP	-1	-0.895	-0.936	40.237	0.037	0.037	0.000	0.000	0.000	0.000
30	A	1691	TYR	0	0.012	-0.035	40.507	0.001	0.001	0.000	0.000	0.000	0.000
31	A	1692	GLY	0	0.011	0.008	43.654	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	1693	LYS	1	0.912	0.954	45.911	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	1694	ASP	-1	-0.781	-0.896	48.904	0.021	0.021	0.000	0.000	0.000	0.000
34	A	1695	LEU	0	0.082	0.025	48.589	0.001	0.001	0.000	0.000	0.000	0.000
35	A	1696	ALA	0	-0.028	0.028	47.334	0.000	0.000	0.000	0.000	0.000	0.000
36	A	1697	SER	0	0.010	-0.009	44.754	0.001	0.001	0.000	0.000	0.000	0.000
37	A	1698	VAL	0	0.071	0.056	43.411	0.002	0.002	0.000	0.000	0.000	0.000
38	A	1699	ASN	0	-0.018	-0.025	42.803	0.000	0.000	0.000	0.000	0.000	0.000
39	A	1700	ASN	0	-0.073	-0.035	41.093	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	1701	LEU	0	-0.046	-0.019	39.187	0.001	0.001	0.000	0.000	0.000	0.000
41	A	1702	LEU	0	0.032	0.010	38.114	0.003	0.003	0.000	0.000	0.000	0.000
42	A	1703	LYS	1	0.941	0.979	37.167	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	1704	LYS	1	0.932	0.952	33.925	-0.038	-0.038	0.000	0.000	0.000	0.000
44	A	1705	HIS	0	-0.018	-0.017	33.607	0.007	0.007	0.000	0.000	0.000	0.000
45	A	1706	GLN	0	0.009	0.019	33.525	0.001	0.001	0.000	0.000	0.000	0.000
46	A	1707	LEU	0	-0.038	-0.016	30.787	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	1708	LEU	0	0.035	0.029	27.891	0.000	0.000	0.000	0.000	0.000	0.000
48	A	1709	GLU	-1	-0.817	-0.929	28.358	0.043	0.043	0.000	0.000	0.000	0.000
49	A	1710	ALA	0	-0.030	-0.005	28.873	0.001	0.001	0.000	0.000	0.000	0.000
50	A	1711	ASP	-1	-0.860	-0.924	23.908	0.063	0.063	0.000	0.000	0.000	0.000
51	A	1712	ILE	0	-0.023	-0.036	23.993	0.006	0.006	0.000	0.000	0.000	0.000
52	A	1713	SER	0	-0.042	-0.013	24.567	0.005	0.005	0.000	0.000	0.000	0.000
53	A	1714	ALA	0	0.050	0.026	22.683	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	1715	HIS	1	0.818	0.911	18.814	-0.107	-0.107	0.000	0.000	0.000	0.000
55	A	1716	GLU	-1	-0.892	-0.956	20.052	0.072	0.072	0.000	0.000	0.000	0.000
56	A	1717	ASP	-1	-0.879	-0.924	18.300	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	1718	ARG	1	0.919	0.950	12.651	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	1719	LEU	0	0.042	0.034	15.971	0.037	0.037	0.000	0.000	0.000	0.000
59	A	1720	LYS	1	0.919	0.962	18.527	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	1721	ASP	-1	-0.913	-0.963	12.288	0.023	0.023	0.000	0.000	0.000	0.000
61	A	1722	LEU	0	0.003	0.003	12.131	0.042	0.042	0.000	0.000	0.000	0.000
62	A	1723	ASN	0	-0.007	-0.019	14.534	0.087	0.087	0.000	0.000	0.000	0.000
63	A	1724	SER	0	0.022	0.030	15.145	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	1725	GLN	0	-0.002	-0.022	9.115	-0.048	-0.048	0.000	0.000	0.000	0.000
65	A	1726	ALA	0	0.002	0.010	13.052	0.056	0.056	0.000	0.000	0.000	0.000
66	A	1727	ASP	-1	-0.826	-0.898	15.451	0.171	0.171	0.000	0.000	0.000	0.000
67	A	1728	SER	0	-0.055	-0.030	13.543	0.001	0.001	0.000	0.000	0.000	0.000
68	A	1729	LEU	0	-0.093	-0.058	10.241	0.029	0.029	0.000	0.000	0.000	0.000
69	A	1730	MET	0	0.002	0.005	14.288	0.009	0.009	0.000	0.000	0.000	0.000
70	A	1731	THR	0	-0.061	-0.007	16.937	-0.040	-0.040	0.000	0.000	0.000	0.000
71	A	1732	SER	0	-0.028	-0.018	14.298	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	1733	SER	0	0.055	0.014	16.448	0.028	0.028	0.000	0.000	0.000	0.000
73	A	1734	ALA	0	-0.072	-0.023	13.732	0.001	0.001	0.000	0.000	0.000	0.000
74	A	1735	PHE	0	-0.005	0.004	12.838	0.075	0.075	0.000	0.000	0.000	0.000
75	A	1736	ASP	-1	-0.846	-0.930	15.904	0.319	0.319	0.000	0.000	0.000	0.000
76	A	1737	THR	0	0.019	-0.008	17.074	0.048	0.048	0.000	0.000	0.000	0.000
77	A	1738	SER	0	0.007	-0.009	18.119	0.007	0.007	0.000	0.000	0.000	0.000
78	A	1739	GLN	0	0.064	0.057	15.813	-0.050	-0.050	0.000	0.000	0.000	0.000
79	A	1740	VAL	0	-0.039	-0.038	13.957	0.008	0.008	0.000	0.000	0.000	0.000
80	A	1741	LYS	1	0.917	0.968	16.618	-0.260	-0.260	0.000	0.000	0.000	0.000
81	A	1742	ASP	-1	-0.846	-0.925	20.223	0.347	0.347	0.000	0.000	0.000	0.000
82	A	1743	LYS	1	0.948	0.991	13.681	-0.845	-0.845	0.000	0.000	0.000	0.000
83	A	1744	ARG	1	0.850	0.903	18.122	-0.257	-0.257	0.000	0.000	0.000	0.000
84	A	1745	GLU	-1	-0.977	-0.995	19.212	0.164	0.164	0.000	0.000	0.000	0.000
85	A	1746	THR	0	0.015	0.015	21.264	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	1747	ILE	0	-0.007	-0.003	17.185	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	1748	ASN	0	-0.011	0.007	21.194	-0.040	-0.040	0.000	0.000	0.000	0.000
88	A	1749	GLY	0	0.009	0.014	23.366	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	1750	ARG	1	0.813	0.863	21.545	-0.249	-0.249	0.000	0.000	0.000	0.000
90	A	1751	PHE	0	-0.025	-0.008	22.897	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	1752	GLN	0	-0.015	-0.019	25.014	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	1753	ARG	1	0.982	0.981	28.256	-0.136	-0.136	0.000	0.000	0.000	0.000
93	A	1754	ILE	0	0.047	0.021	25.187	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	1755	LYS	1	0.890	0.971	27.350	-0.084	-0.084	0.000	0.000	0.000	0.000
95	A	1756	SER	0	-0.013	0.002	30.472	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	1757	MET	0	0.014	0.016	30.604	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	1758	ALA	0	0.045	0.034	31.484	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	1759	ALA	0	-0.024	-0.015	33.559	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	1760	ALA	0	-0.011	-0.012	36.163	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	1761	ARG	1	0.915	0.952	35.492	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	1762	ARG	1	0.912	0.955	36.049	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	1763	ALA	0	-0.026	-0.007	38.903	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	1764	LYS	1	0.917	0.965	41.722	-0.050	-0.050	0.000	0.000	0.000	0.000
104	A	1765	LEU	0	0.028	0.020	38.944	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	1766	ASN	0	-0.028	-0.016	41.858	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	1767	GLU	-1	-0.892	-0.905	44.838	0.033	0.033	0.000	0.000	0.000	0.000
107	A	1768	SER	0	-0.002	-0.028	46.022	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	1769	HIS	0	0.005	0.004	46.240	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	1770	ARG	1	0.973	0.984	46.738	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	1771	LEU	0	0.008	0.028	50.799	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	1772	HIS	0	0.051	0.014	49.068	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	1773	GLN	0	-0.053	-0.011	52.225	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	1774	PHE	0	0.005	-0.002	53.793	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	1775	PHE	0	0.006	-0.021	54.876	0.000	0.000	0.000	0.000	0.000	0.000
115	A	1776	ARG	1	0.884	0.974	55.713	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	1777	ASP	-1	-0.858	-0.942	57.689	0.012	0.012	0.000	0.000	0.000	0.000
117	A	1778	MET	0	-0.065	-0.019	60.332	0.000	0.000	0.000	0.000	0.000	0.000
118	A	1779	ASP	-1	-0.902	-0.969	59.123	0.016	0.016	0.000	0.000	0.000	0.000
119	A	1780	ASP	-1	-0.911	-0.947	61.453	0.010	0.010	0.000	0.000	0.000	0.000
120	A	1781	GLU	-1	-0.802	-0.905	64.067	0.010	0.010	0.000	0.000	0.000	0.000
121	A	1782	GLU	-1	-0.847	-0.929	64.289	0.016	0.016	0.000	0.000	0.000	0.000
122	A	1783	SER	0	-0.118	-0.063	66.030	0.000	0.000	0.000	0.000	0.000	0.000
123	A	1784	TRP	0	0.088	0.041	67.943	0.000	0.000	0.000	0.000	0.000	0.000
124	A	1785	ILE	0	-0.006	-0.016	69.735	0.000	0.000	0.000	0.000	0.000	0.000
125	A	1786	LYS	1	0.935	0.961	67.249	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	1787	GLU	-1	-0.941	-0.955	72.147	0.007	0.007	0.000	0.000	0.000	0.000
127	A	1788	LYS	1	0.859	0.931	73.972	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	1789	LYS	1	0.835	0.936	73.140	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	1790	LEU	0	0.017	0.051	74.979	0.000	0.000	0.000	0.000	0.000	0.000
130	A	1791	LEU	0	-0.047	-0.012	78.016	0.000	0.000	0.000	0.000	0.000	0.000
131	A	1792	VAL	0	-0.051	-0.022	80.315	0.000	0.000	0.000	0.000	0.000	0.000
132	A	1793	SER	0	-0.025	-0.042	79.941	0.000	0.000	0.000	0.000	0.000	0.000
133	A	1794	SER	0	-0.059	-0.017	82.649	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1795	GLU	-1	-0.903	-0.959	85.277	0.009	0.009	0.000	0.000	0.000	0.000
135	A	1796	ASP	-1	-0.929	-0.961	88.560	0.005	0.005	0.000	0.000	0.000	0.000
136	A	1797	TYR	0	0.008	-0.004	89.721	0.000	0.000	0.000	0.000	0.000	0.000
137	A	1798	GLY	0	-0.003	0.001	93.393	0.000	0.000	0.000	0.000	0.000	0.000
138	A	1799	ARG	1	0.934	0.954	95.202	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	1800	ASP	-1	-0.831	-0.914	98.969	0.004	0.004	0.000	0.000	0.000	0.000
140	A	1801	LEU	0	0.063	0.034	99.474	0.000	0.000	0.000	0.000	0.000	0.000
141	A	1802	THR	0	0.041	0.025	98.568	0.000	0.000	0.000	0.000	0.000	0.000
142	A	1803	GLY	0	-0.005	0.000	96.423	0.000	0.000	0.000	0.000	0.000	0.000
143	A	1804	VAL	0	-0.022	-0.011	95.047	0.000	0.000	0.000	0.000	0.000	0.000
144	A	1805	GLN	0	0.025	0.007	94.620	0.000	0.000	0.000	0.000	0.000	0.000
145	A	1806	ASN	0	-0.018	-0.011	93.001	0.000	0.000	0.000	0.000	0.000	0.000
146	A	1807	LEU	0	-0.082	-0.024	89.960	0.000	0.000	0.000	0.000	0.000	0.000
147	A	1808	ARG	1	0.976	0.997	89.853	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	1809	LYS	1	0.942	0.982	90.231	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	1810	LYS	1	0.876	0.926	86.949	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	1811	HIS	0	0.069	0.047	84.621	0.000	0.000	0.000	0.000	0.000	0.000
151	A	1812	LYS	1	0.901	0.953	85.638	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	1813	ARG	1	0.937	0.966	84.296	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	1814	LEU	0	0.033	0.040	80.042	0.000	0.000	0.000	0.000	0.000	0.000
154	A	1815	GLU	-1	-0.856	-0.951	80.863	0.008	0.008	0.000	0.000	0.000	0.000
155	A	1816	ALA	0	-0.023	0.001	81.595	0.000	0.000	0.000	0.000	0.000	0.000
156	A	1817	GLU	-1	-0.882	-0.954	77.849	0.007	0.007	0.000	0.000	0.000	0.000
157	A	1818	LEU	0	-0.017	-0.018	76.699	0.000	0.000	0.000	0.000	0.000	0.000
158	A	1819	ALA	0	0.000	0.009	76.638	0.000	0.000	0.000	0.000	0.000	0.000
159	A	1820	ALA	0	-0.035	-0.018	77.143	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1821	HIS	1	0.813	0.894	69.498	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	1822	GLU	-1	-0.918	-0.952	72.231	0.011	0.011	0.000	0.000	0.000	0.000
162	A	1823	PRO	0	0.016	-0.001	71.704	0.001	0.001	0.000	0.000	0.000	0.000
163	A	1824	ALA	0	-0.003	0.010	68.061	0.000	0.000	0.000	0.000	0.000	0.000
164	A	1825	ILE	0	-0.011	-0.004	67.357	0.001	0.001	0.000	0.000	0.000	0.000
165	A	1826	GLN	0	-0.009	-0.013	67.900	0.000	0.000	0.000	0.000	0.000	0.000
166	A	1827	GLY	0	0.072	0.044	65.963	0.001	0.001	0.000	0.000	0.000	0.000
167	A	1828	VAL	0	0.003	0.018	62.850	0.001	0.001	0.000	0.000	0.000	0.000
168	A	1829	LEU	0	-0.006	-0.010	62.962	0.001	0.001	0.000	0.000	0.000	0.000
169	A	1830	ASP	-1	-0.915	-0.970	63.901	0.016	0.016	0.000	0.000	0.000	0.000
170	A	1831	THR	0	-0.044	-0.026	58.668	0.001	0.001	0.000	0.000	0.000	0.000
171	A	1832	GLY	0	0.025	0.002	59.218	0.001	0.001	0.000	0.000	0.000	0.000
172	A	1833	LYS	1	0.859	0.926	59.320	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	1834	LYS	1	0.877	0.939	56.066	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	1835	LEU	0	-0.002	0.007	53.705	0.001	0.001	0.000	0.000	0.000	0.000
175	A	1836	SER	0	-0.070	-0.057	55.001	0.002	0.002	0.000	0.000	0.000	0.000
176	A	1837	ASP	-1	-0.913	-0.942	56.645	0.025	0.025	0.000	0.000	0.000	0.000
177	A	1838	ASP	-1	-0.943	-0.960	52.294	0.026	0.026	0.000	0.000	0.000	0.000
178	A	1839	ASN	0	-0.051	-0.047	51.189	0.000	0.000	0.000	0.000	0.000	0.000
179	A	1840	THR	0	0.045	0.007	50.547	0.001	0.001	0.000	0.000	0.000	0.000
180	A	1841	ILE	0	-0.084	-0.068	45.230	0.001	0.001	0.000	0.000	0.000	0.000
181	A	1842	GLY	0	-0.032	0.008	49.323	0.001	0.001	0.000	0.000	0.000	0.000
182	A	1843	LYS	1	1.000	0.994	52.347	-0.033	-0.033	0.000	0.000	0.000	0.000
183	A	1844	GLU	-1	-0.921	-0.983	54.679	0.031	0.031	0.000	0.000	0.000	0.000
184	A	1845	GLU	-1	-0.947	-0.967	54.880	0.026	0.026	0.000	0.000	0.000	0.000
185	A	1846	ILE	0	0.010	0.004	55.334	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	1847	GLN	0	0.014	0.024	58.486	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	1848	GLN	0	-0.056	-0.027	59.031	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	1849	ARG	1	0.868	0.945	59.252	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	1850	LEU	0	0.030	0.025	61.430	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	1851	ALA	0	-0.013	0.004	64.154	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	1852	GLN	0	0.053	0.013	64.133	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	1853	PHE	0	-0.025	-0.006	65.190	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	1854	VAL	0	-0.014	-0.015	67.199	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	1855	ASP	-1	-0.918	-0.955	70.047	0.016	0.016	0.000	0.000	0.000	0.000
195	A	1856	HIS	0	-0.051	-0.021	67.716	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	1857	TRP	0	0.042	0.017	71.560	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	1858	LYS	1	0.946	0.950	73.289	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	1859	GLU	-1	-0.872	-0.930	75.256	0.012	0.012	0.000	0.000	0.000	0.000
199	A	1860	LEU	0	-0.030	-0.006	75.018	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	1861	LYS	1	0.957	0.974	76.329	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	1862	GLN	0	-0.051	-0.016	79.021	0.000	0.000	0.000	0.000	0.000	0.000
202	A	1863	LEU	0	0.015	-0.006	78.623	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1864	ALA	0	0.004	-0.009	81.612	0.000	0.000	0.000	0.000	0.000	0.000
204	A	1865	ALA	0	0.015	0.010	83.328	0.000	0.000	0.000	0.000	0.000	0.000
205	A	1866	ALA	0	0.017	-0.004	85.505	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1867	ARG	1	0.920	0.953	85.790	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	1868	GLY	0	-0.018	-0.029	87.382	0.000	0.000	0.000	0.000	0.000	0.000
208	A	1869	GLN	0	0.017	0.016	89.206	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1870	ARG	1	0.967	0.997	90.901	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	1871	LEU	0	-0.035	-0.033	89.553	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1872	GLU	-1	-0.973	-0.977	93.339	0.007	0.007	0.000	0.000	0.000	0.000
212	A	1873	GLU	-1	-0.828	-0.911	95.328	0.007	0.007	0.000	0.000	0.000	0.000
213	A	1874	SER	0	-0.018	-0.011	95.420	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1875	LEU	0	-0.030	-0.021	97.388	0.000	0.000	0.000	0.000	0.000	0.000
215	A	1876	GLU	-1	-0.864	-0.941	99.077	0.006	0.006	0.000	0.000	0.000	0.000
216	A	1877	TYR	0	0.019	-0.001	100.800	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1878	GLN	0	-0.017	-0.012	100.207	0.000	0.000	0.000	0.000	0.000	0.000
218	A	1879	GLN	0	-0.011	-0.008	102.963	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1880	PHE	0	-0.043	-0.006	105.007	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1881	VAL	0	-0.021	-0.027	105.034	0.000	0.000	0.000	0.000	0.000	0.000
221	A	1882	ALA	0	0.003	-0.005	106.656	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1883	ASN	0	0.060	0.024	108.465	0.000	0.000	0.000	0.000	0.000	0.000
223	A	1884	VAL	0	-0.065	-0.018	110.754	0.000	0.000	0.000	0.000	0.000	0.000
224	A	1885	GLU	-1	-0.942	-0.989	109.669	0.004	0.004	0.000	0.000	0.000	0.000
225	A	1886	GLU	-1	-0.985	-0.978	112.805	0.004	0.004	0.000	0.000	0.000	0.000
226	A	1887	GLU	-1	-0.853	-0.938	114.595	0.004	0.004	0.000	0.000	0.000	0.000
227	A	1888	GLU	-1	-0.885	-0.965	114.329	0.004	0.004	0.000	0.000	0.000	0.000
228	A	1889	ALA	0	0.019	0.025	116.282	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1890	TRP	0	0.037	0.016	118.199	0.000	0.000	0.000	0.000	0.000	0.000
230	A	1891	ILE	0	-0.004	-0.010	119.958	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1892	ASN	0	-0.048	-0.029	118.974	0.000	0.000	0.000	0.000	0.000	0.000
232	A	1893	GLU	-1	-0.914	-0.946	122.411	0.003	0.003	0.000	0.000	0.000	0.000
233	A	1894	LYS	1	0.875	0.939	124.350	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	1895	MET	0	-0.016	-0.007	125.066	0.000	0.000	0.000	0.000	0.000	0.000
235	A	1896	THR	0	-0.037	-0.012	125.907	0.000	0.000	0.000	0.000	0.000	0.000
236	A	1897	LEU	0	-0.021	-0.009	128.483	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1898	VAL	0	0.013	0.008	130.473	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1899	ALA	0	-0.069	-0.034	131.007	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1900	SER	0	-0.031	-0.007	132.965	0.000	0.000	0.000	0.000	0.000	0.000
240	A	1901	GLU	-1	-1.002	-1.012	135.706	0.003	0.003	0.000	0.000	0.000	0.000
241	A	1902	ASP	-1	-0.923	-0.973	138.510	0.002	0.002	0.000	0.000	0.000	0.000
242	A	1903	TYR	0	0.085	0.023	140.789	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1904	GLY	0	-0.060	-0.023	143.600	0.000	0.000	0.000	0.000	0.000	0.000
244	A	1905	ASP	-1	-0.906	-0.958	145.562	0.002	0.002	0.000	0.000	0.000	0.000
245	A	1906	THR	0	-0.007	-0.009	148.488	0.000	0.000	0.000	0.000	0.000	0.000
246	A	1907	LEU	0	0.043	0.017	148.373	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1908	ALA	0	-0.023	-0.020	147.774	0.000	0.000	0.000	0.000	0.000	0.000
248	A	1909	ALA	0	0.020	0.005	144.104	0.000	0.000	0.000	0.000	0.000	0.000
249	A	1910	ILE	0	0.107	0.059	143.258	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1911	GLN	0	0.034	0.036	142.611	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1912	GLY	0	-0.031	-0.006	142.099	0.000	0.000	0.000	0.000	0.000	0.000
252	A	1913	LEU	0	-0.010	-0.005	138.904	0.000	0.000	0.000	0.000	0.000	0.000
253	A	1914	LEU	0	0.044	0.015	138.490	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1915	LYS	1	0.929	0.979	139.025	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	1916	LYS	1	0.881	0.931	135.378	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	1917	HIS	0	-0.031	-0.012	134.559	0.000	0.000	0.000	0.000	0.000	0.000
257	A	1918	GLU	-1	-0.896	-0.959	134.925	0.003	0.003	0.000	0.000	0.000	0.000
258	A	1919	ALA	0	-0.039	-0.018	133.408	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1920	PHE	0	0.020	0.035	128.062	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1921	GLU	-1	-0.835	-0.930	130.213	0.003	0.003	0.000	0.000	0.000	0.000
261	A	1922	THR	0	-0.094	-0.054	130.700	0.000	0.000	0.000	0.000	0.000	0.000
262	A	1923	ASP	-1	-0.893	-0.945	127.043	0.003	0.003	0.000	0.000	0.000	0.000
263	A	1924	PHE	0	-0.019	-0.031	124.569	0.000	0.000	0.000	0.000	0.000	0.000
264	A	1925	THR	0	-0.040	-0.024	125.918	0.000	0.000	0.000	0.000	0.000	0.000
265	A	1926	VAL	0	0.005	-0.001	122.780	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1927	HIS	1	0.877	0.923	120.671	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	1928	LYS	1	0.850	0.947	121.003	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	1929	ASP	-1	-0.954	-0.968	120.897	0.004	0.004	0.000	0.000	0.000	0.000
269	A	1930	ARG	1	0.999	1.001	117.603	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	1931	VAL	0	-0.033	-0.011	116.594	0.000	0.000	0.000	0.000	0.000	0.000
271	A	1932	ASN	0	-0.002	-0.005	116.516	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1933	ASP	-1	-0.853	-0.912	114.519	0.005	0.005	0.000	0.000	0.000	0.000
273	A	1934	VAL	0	-0.035	-0.008	111.749	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1935	CYS	0	-0.010	-0.008	111.654	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1936	ALA	0	0.016	0.032	111.962	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1937	ASN	0	-0.020	-0.022	107.245	0.000	0.000	0.000	0.000	0.000	0.000
277	A	1938	GLY	0	0.038	0.004	107.844	0.000	0.000	0.000	0.000	0.000	0.000
278	A	1939	GLU	-1	-0.886	-0.977	107.481	0.006	0.006	0.000	0.000	0.000	0.000
279	A	1940	ASP	-1	-0.926	-0.958	105.299	0.007	0.007	0.000	0.000	0.000	0.000
280	A	1941	LEU	0	-0.019	-0.017	102.939	0.000	0.000	0.000	0.000	0.000	0.000
281	A	1942	ILE	0	-0.049	-0.029	102.990	0.000	0.000	0.000	0.000	0.000	0.000
282	A	1943	LYS	1	0.923	0.973	103.821	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	1944	LYS	1	0.735	0.870	100.255	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	1945	ASN	0	-0.010	0.005	98.252	0.000	0.000	0.000	0.000	0.000	0.000
285	A	1946	ASN	0	0.075	0.063	98.422	0.000	0.000	0.000	0.000	0.000	0.000
286	A	1947	HIS	0	0.004	-0.017	95.501	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1948	HIS	1	0.797	0.892	97.737	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	1949	VAL	0	0.106	0.051	101.167	0.000	0.000	0.000	0.000	0.000	0.000
289	A	1950	GLU	-1	-0.917	-0.957	102.144	0.007	0.007	0.000	0.000	0.000	0.000
290	A	1951	ASN	0	-0.041	-0.032	102.732	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1952	ILE	0	0.020	0.044	103.930	0.000	0.000	0.000	0.000	0.000	0.000
292	A	1953	THR	0	0.054	0.035	107.272	0.000	0.000	0.000	0.000	0.000	0.000
293	A	1954	ALA	0	-0.033	-0.016	108.763	0.000	0.000	0.000	0.000	0.000	0.000
294	A	1955	LYS	1	0.927	0.947	106.572	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	1956	MET	0	0.012	0.033	109.873	0.000	0.000	0.000	0.000	0.000	0.000
296	A	1957	LYS	1	0.916	0.957	113.225	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	1958	GLY	0	-0.040	-0.022	114.273	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1959	LEU	0	0.056	0.040	114.843	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1960	LYS	1	0.949	0.943	116.908	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	1961	GLY	0	-0.002	0.010	118.845	0.000	0.000	0.000	0.000	0.000	0.000
301	A	1962	LYS	1	0.958	0.981	115.987	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	1963	VAL	0	-0.008	0.002	120.532	0.000	0.000	0.000	0.000	0.000	0.000
303	A	1964	SER	0	-0.038	-0.013	123.061	0.000	0.000	0.000	0.000	0.000	0.000
304	A	1965	ASP	-1	-0.920	-0.969	123.292	0.004	0.004	0.000	0.000	0.000	0.000
305	A	1966	LEU	0	-0.010	-0.020	125.057	0.000	0.000	0.000	0.000	0.000	0.000
306	A	1967	GLU	-1	-0.886	-0.948	127.084	0.004	0.004	0.000	0.000	0.000	0.000
307	A	1968	LYS	1	0.883	0.969	128.928	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	1969	ALA	0	-0.049	-0.038	130.184	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1970	ALA	0	0.026	0.007	130.824	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1971	ALA	0	0.043	0.024	132.629	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1972	GLN	0	0.004	-0.006	134.766	0.000	0.000	0.000	0.000	0.000	0.000
312	A	1973	ARG	1	0.923	0.988	135.521	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	1974	LYS	1	0.907	0.945	137.019	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	1975	ALA	0	-0.047	-0.023	138.844	0.000	0.000	0.000	0.000	0.000	0.000
315	A	1976	LYS	1	0.880	0.963	140.276	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	1977	LEU	0	-0.018	-0.006	138.558	0.000	0.000	0.000	0.000	0.000	0.000
317	A	1978	ASP	-1	-0.973	-0.991	142.503	0.003	0.003	0.000	0.000	0.000	0.000
318	A	1979	GLU	-1	-0.996	-0.974	144.211	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)