FMO DATABASE

FMODB ID: YMNQ2

Calculation Name: 4M5D-B-Xray549

Preferred Name:

Target Type:

Ligand Name: triethylene glycol

Ligand 3-letter code: PGE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4M5D

Chain ID: B

ChEMBL ID:

UniProt ID: P25368

Base Structure: X-ray

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	173
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1689041.894309
FMO2-HF: Nuclear repulsion	1619073.135268
FMO2-HF: Total energy	-69968.759041
FMO2-MP2: Total energy	-70171.876158

3D Structure Molmil

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(B:3:ILE)

Summations of interaction energy for fragment #1(B:3:ILE)

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.
-7.173	-2.113	2.655	-2.577	-5.138	-0.009

Interaction energy analysis for fragmet #1(B:3:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.798 / q_NPA : 0.870

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	B	5	ASP	-1	-0.921	-0.962	2.983	-51.493	-48.638	0.010	-1.176	-1.688	-0.005
4	B	6	ILE	0	-0.074	-0.026	2.444	7.897	9.101	2.264	-1.039	-2.429	-0.003
5	B	7	SER	0	0.024	0.021	5.161	2.459	2.523	-0.001	-0.003	-0.060	0.000
34	B	36	PHE	0	-0.014	-0.015	3.970	-1.398	-1.192	0.001	-0.026	-0.181	0.000
132	B	148	HIS	0	0.016	0.015	2.316	2.370	3.101	0.381	-0.333	-0.780	-0.001
6	B	8	ALA	0	0.015	-0.008	8.778	3.325	3.325	0.000	0.000	0.000	0.000
7	B	9	MET	0	0.008	0.019	6.529	-1.790	-1.790	0.000	0.000	0.000	0.000
8	B	10	LYS	1	0.979	0.980	10.752	20.746	20.746	0.000	0.000	0.000	0.000
9	B	11	ASN	0	0.032	0.015	13.286	0.486	0.486	0.000	0.000	0.000	0.000
10	B	12	GLY	0	0.005	0.001	14.815	1.270	1.270	0.000	0.000	0.000	0.000
11	B	13	PHE	0	-0.027	-0.007	13.176	0.903	0.903	0.000	0.000	0.000	0.000
12	B	14	ILE	0	-0.018	-0.005	12.227	-1.611	-1.611	0.000	0.000	0.000	0.000
13	B	15	VAL	0	0.004	0.002	6.315	1.229	1.229	0.000	0.000	0.000	0.000
14	B	16	VAL	0	-0.015	-0.022	9.749	-0.003	-0.003	0.000	0.000	0.000	0.000
15	B	17	PRO	0	0.015	0.017	6.720	0.654	0.654	0.000	0.000	0.000	0.000
16	B	18	PHE	0	0.010	0.014	9.055	1.446	1.446	0.000	0.000	0.000	0.000
17	B	19	LYS	1	0.908	0.953	11.104	18.008	18.008	0.000	0.000	0.000	0.000
18	B	20	LEU	0	-0.019	-0.007	12.301	1.133	1.133	0.000	0.000	0.000	0.000
19	B	21	PRO	0	-0.010	0.015	14.768	-0.065	-0.065	0.000	0.000	0.000	0.000
20	B	22	ASP	-1	-0.801	-0.905	18.152	-15.240	-15.240	0.000	0.000	0.000	0.000
21	B	23	HIS	0	-0.006	-0.026	19.771	0.456	0.456	0.000	0.000	0.000	0.000
22	B	24	LYS	1	0.936	0.967	21.597	10.427	10.427	0.000	0.000	0.000	0.000
23	B	25	ALA	0	-0.020	-0.008	23.071	0.298	0.298	0.000	0.000	0.000	0.000
24	B	26	LEU	0	0.005	0.014	18.089	-0.120	-0.120	0.000	0.000	0.000	0.000
25	B	27	PRO	0	-0.010	0.028	15.474	-0.260	-0.260	0.000	0.000	0.000	0.000
26	B	28	LYS	1	0.794	0.862	17.147	17.051	17.051	0.000	0.000	0.000	0.000
27	B	29	SER	0	0.030	-0.004	18.002	-0.597	-0.597	0.000	0.000	0.000	0.000
28	B	30	GLN	0	-0.101	-0.050	16.096	0.681	0.681	0.000	0.000	0.000	0.000
29	B	31	GLU	-1	-0.795	-0.855	13.992	-18.210	-18.210	0.000	0.000	0.000	0.000
30	B	32	ALA	0	0.001	-0.011	10.611	-0.407	-0.407	0.000	0.000	0.000	0.000
31	B	33	SER	0	-0.024	-0.022	10.063	0.088	0.088	0.000	0.000	0.000	0.000
32	B	34	LEU	0	-0.021	-0.015	5.722	0.018	0.018	0.000	0.000	0.000	0.000
33	B	35	HIS	0	0.006	0.008	9.560	0.409	0.409	0.000	0.000	0.000	0.000
35	B	37	MET	0	0.012	0.049	9.311	1.487	1.487	0.000	0.000	0.000	0.000
36	B	38	PHE	0	-0.021	-0.019	7.924	-1.802	-1.802	0.000	0.000	0.000	0.000
37	B	39	ALA	0	0.035	0.017	12.812	1.399	1.399	0.000	0.000	0.000	0.000
38	B	40	LYS	1	0.833	0.912	15.753	14.522	14.522	0.000	0.000	0.000	0.000
39	B	41	ARG	1	0.960	0.985	18.423	13.840	13.840	0.000	0.000	0.000	0.000
40	B	42	HIS	0	-0.013	-0.008	22.137	-0.638	-0.638	0.000	0.000	0.000	0.000
41	B	43	GLN	0	-0.074	-0.038	24.462	-0.037	-0.037	0.000	0.000	0.000	0.000
42	B	44	SER	0	0.003	-0.018	27.101	0.146	0.146	0.000	0.000	0.000	0.000
43	B	45	SER	0	-0.004	0.000	30.328	0.001	0.001	0.000	0.000	0.000	0.000
44	B	46	ASN	0	-0.005	-0.005	32.991	0.147	0.147	0.000	0.000	0.000	0.000
45	B	47	SER	0	0.030	0.013	33.738	-0.237	-0.237	0.000	0.000	0.000	0.000
46	B	48	ASN	0	0.078	0.044	33.903	0.070	0.070	0.000	0.000	0.000	0.000
47	B	49	GLU	-1	-0.741	-0.828	29.787	-10.114	-10.114	0.000	0.000	0.000	0.000
48	B	50	SER	0	0.007	-0.004	29.576	-0.387	-0.387	0.000	0.000	0.000	0.000
49	B	51	ASP	-1	-0.842	-0.931	28.513	-10.029	-10.029	0.000	0.000	0.000	0.000
50	B	52	CYS	0	-0.012	0.009	25.812	-0.114	-0.114	0.000	0.000	0.000	0.000
51	B	53	LEU	0	-0.044	-0.032	19.781	-0.339	-0.339	0.000	0.000	0.000	0.000
52	B	54	PHE	0	0.004	0.004	19.687	0.042	0.042	0.000	0.000	0.000	0.000
53	B	55	LEU	0	-0.021	-0.017	17.528	-0.932	-0.932	0.000	0.000	0.000	0.000
54	B	56	VAL	0	0.029	-0.005	14.721	0.644	0.644	0.000	0.000	0.000	0.000
55	B	57	ASN	0	0.005	-0.002	12.030	-0.149	-0.149	0.000	0.000	0.000	0.000
56	B	58	LEU	0	0.018	0.017	14.658	-0.958	-0.958	0.000	0.000	0.000	0.000
57	B	59	PRO	0	-0.018	0.000	14.933	-0.105	-0.105	0.000	0.000	0.000	0.000
58	B	60	LEU	0	0.011	0.019	17.002	0.641	0.641	0.000	0.000	0.000	0.000
59	B	61	LEU	0	-0.031	-0.033	19.877	0.109	0.109	0.000	0.000	0.000	0.000
60	B	62	SER	0	-0.037	-0.020	19.875	0.063	0.063	0.000	0.000	0.000	0.000
61	B	63	ASN	0	0.059	0.029	22.430	0.097	0.097	0.000	0.000	0.000	0.000
62	B	64	ILE	0	0.063	0.020	24.614	-0.369	-0.369	0.000	0.000	0.000	0.000
63	B	65	GLU	-1	-0.920	-0.951	26.306	-10.264	-10.264	0.000	0.000	0.000	0.000
64	B	66	HIS	1	0.826	0.898	21.160	12.065	12.065	0.000	0.000	0.000	0.000
65	B	67	MET	0	0.014	0.017	19.055	-0.628	-0.628	0.000	0.000	0.000	0.000
66	B	68	LYS	1	0.875	0.934	22.848	9.799	9.799	0.000	0.000	0.000	0.000
67	B	69	LYS	1	0.962	0.993	22.518	12.281	12.281	0.000	0.000	0.000	0.000
68	B	70	PHE	0	0.014	0.004	15.653	-0.190	-0.190	0.000	0.000	0.000	0.000
69	B	71	VAL	0	0.034	0.003	20.491	-0.397	-0.397	0.000	0.000	0.000	0.000
70	B	72	GLY	0	0.066	0.043	22.381	0.061	0.061	0.000	0.000	0.000	0.000
71	B	73	GLN	0	-0.030	-0.020	19.732	0.134	0.134	0.000	0.000	0.000	0.000
72	B	74	LEU	0	-0.059	-0.026	16.697	-0.365	-0.365	0.000	0.000	0.000	0.000
73	B	75	CYS	0	-0.063	-0.035	20.535	0.030	0.030	0.000	0.000	0.000	0.000
74	B	76	GLY	0	0.025	0.014	24.239	0.192	0.192	0.000	0.000	0.000	0.000
75	B	77	LYS	1	0.806	0.905	16.310	17.086	17.086	0.000	0.000	0.000	0.000
76	B	78	TYR	0	-0.061	-0.061	16.227	-0.561	-0.561	0.000	0.000	0.000	0.000
77	B	79	ASP	-1	-0.918	-0.936	22.794	-10.606	-10.606	0.000	0.000	0.000	0.000
78	B	80	THR	0	-0.009	0.001	23.850	0.210	0.210	0.000	0.000	0.000	0.000
79	B	81	VAL	0	0.020	0.002	26.926	0.073	0.073	0.000	0.000	0.000	0.000
80	B	82	SER	0	-0.050	-0.057	25.449	-0.068	-0.068	0.000	0.000	0.000	0.000
81	B	83	HIS	0	0.052	0.029	27.478	-0.173	-0.173	0.000	0.000	0.000	0.000
82	B	84	VAL	0	0.005	0.001	25.088	0.041	0.041	0.000	0.000	0.000	0.000
83	B	85	GLU	-1	-0.880	-0.950	28.056	-8.755	-8.755	0.000	0.000	0.000	0.000
84	B	86	GLU	-1	-0.896	-0.963	29.413	-9.076	-9.076	0.000	0.000	0.000	0.000
85	B	87	LEU	0	-0.060	-0.036	23.315	-0.446	-0.446	0.000	0.000	0.000	0.000
86	B	88	LEU	0	0.049	0.031	27.067	0.168	0.168	0.000	0.000	0.000	0.000
87	B	89	TYR	0	-0.047	-0.068	26.277	-0.447	-0.447	0.000	0.000	0.000	0.000
88	B	90	ASN	0	0.020	0.017	23.432	-0.646	-0.646	0.000	0.000	0.000	0.000
89	B	91	ASP	-1	-0.763	-0.864	25.717	-9.800	-9.800	0.000	0.000	0.000	0.000
90	B	92	GLU	-1	-0.842	-0.920	22.171	-12.472	-12.472	0.000	0.000	0.000	0.000
91	B	93	PHE	0	-0.029	-0.036	24.390	-0.246	-0.246	0.000	0.000	0.000	0.000
92	B	94	GLY	0	-0.029	-0.001	27.033	0.090	0.090	0.000	0.000	0.000	0.000
93	B	95	LEU	0	-0.050	-0.024	28.453	0.224	0.224	0.000	0.000	0.000	0.000
94	B	96	HIS	0	-0.048	-0.045	31.036	0.487	0.487	0.000	0.000	0.000	0.000
95	B	97	GLU	-1	-0.966	-0.980	27.387	-10.557	-10.557	0.000	0.000	0.000	0.000
96	B	98	VAL	0	-0.031	-0.024	30.790	-0.038	-0.038	0.000	0.000	0.000	0.000
97	B	99	ASP	-1	-0.833	-0.908	34.277	-7.589	-7.589	0.000	0.000	0.000	0.000
98	B	100	LEU	0	0.006	-0.012	37.250	0.104	0.104	0.000	0.000	0.000	0.000
99	B	101	SER	0	0.025	0.030	40.120	0.213	0.213	0.000	0.000	0.000	0.000
100	B	102	ALA	0	-0.025	-0.014	39.941	0.147	0.147	0.000	0.000	0.000	0.000
101	B	103	LEU	0	-0.091	-0.047	37.971	0.066	0.066	0.000	0.000	0.000	0.000
102	B	104	THR	0	-0.110	-0.071	42.352	0.107	0.107	0.000	0.000	0.000	0.000
103	B	105	SER	-1	-0.950	-0.946	45.721	-6.248	-6.248	0.000	0.000	0.000	0.000
104	B	120	PRO	1	0.855	0.913	21.845	12.322	12.322	0.000	0.000	0.000	0.000
105	B	121	ARG	1	1.052	1.041	23.002	11.195	11.195	0.000	0.000	0.000	0.000
106	B	122	ASN	0	-0.005	-0.015	16.391	-0.253	-0.253	0.000	0.000	0.000	0.000
107	B	123	THR	0	-0.085	-0.042	18.611	-0.785	-0.785	0.000	0.000	0.000	0.000
108	B	124	ALA	0	0.047	0.035	20.599	0.511	0.511	0.000	0.000	0.000	0.000
109	B	125	LEU	0	-0.009	0.000	22.119	-0.557	-0.557	0.000	0.000	0.000	0.000
110	B	126	LEU	0	-0.026	-0.010	21.653	0.280	0.280	0.000	0.000	0.000	0.000
111	B	127	LYS	1	0.895	0.949	24.425	9.173	9.173	0.000	0.000	0.000	0.000
112	B	128	PHE	0	-0.065	-0.046	22.725	-0.194	-0.194	0.000	0.000	0.000	0.000
113	B	129	VAL	0	0.043	0.020	28.705	0.134	0.134	0.000	0.000	0.000	0.000
114	B	130	ASP	-1	-0.804	-0.878	31.091	-9.311	-9.311	0.000	0.000	0.000	0.000
115	B	131	ALA	0	0.062	0.025	29.888	-0.380	-0.380	0.000	0.000	0.000	0.000
116	B	132	ALA	0	-0.046	-0.019	28.876	-0.405	-0.405	0.000	0.000	0.000	0.000
117	B	133	SER	0	0.008	-0.004	28.030	-0.468	-0.468	0.000	0.000	0.000	0.000
118	B	134	ILE	0	-0.010	0.038	24.010	-0.617	-0.617	0.000	0.000	0.000	0.000
119	B	135	ASN	0	-0.044	-0.025	23.875	-0.973	-0.973	0.000	0.000	0.000	0.000
120	B	136	ASN	0	-0.027	-0.021	23.890	-0.745	-0.745	0.000	0.000	0.000	0.000
121	B	137	CYS	0	0.017	0.022	20.123	-0.662	-0.662	0.000	0.000	0.000	0.000
122	B	138	TRP	0	-0.010	-0.002	17.326	-0.993	-0.993	0.000	0.000	0.000	0.000
123	B	139	ASN	0	-0.007	-0.030	18.956	-1.369	-1.369	0.000	0.000	0.000	0.000
124	B	140	ALA	0	0.016	0.030	19.419	-0.488	-0.488	0.000	0.000	0.000	0.000
125	B	141	LEU	0	0.032	0.014	15.178	-1.034	-1.034	0.000	0.000	0.000	0.000
126	B	142	LYS	1	0.923	0.976	14.328	13.975	13.975	0.000	0.000	0.000	0.000
127	B	143	LYS	1	0.882	0.954	14.587	13.876	13.876	0.000	0.000	0.000	0.000
128	B	144	TYR	0	0.017	-0.004	12.044	-0.801	-0.801	0.000	0.000	0.000	0.000
129	B	145	SER	0	-0.004	-0.005	10.103	-1.680	-1.680	0.000	0.000	0.000	0.000
130	B	146	ASN	0	-0.071	-0.054	9.103	-5.029	-5.029	0.000	0.000	0.000	0.000
131	B	147	LEU	0	0.009	0.017	11.070	-0.811	-0.811	0.000	0.000	0.000	0.000
133	B	149	ALA	0	0.033	0.013	6.339	-1.210	-1.210	0.000	0.000	0.000	0.000
134	B	150	LYS	1	0.804	0.921	7.577	30.008	30.008	0.000	0.000	0.000	0.000
135	B	151	HIS	0	0.035	0.011	11.284	0.658	0.658	0.000	0.000	0.000	0.000
136	B	152	PRO	0	0.056	0.037	8.322	1.788	1.788	0.000	0.000	0.000	0.000
137	B	153	ASN	0	0.002	-0.011	10.334	0.830	0.830	0.000	0.000	0.000	0.000
138	B	154	GLU	-1	-0.901	-0.950	13.681	-16.685	-16.685	0.000	0.000	0.000	0.000
139	B	155	LEU	0	-0.042	0.003	8.116	0.727	0.727	0.000	0.000	0.000	0.000
140	B	156	PHE	0	0.002	-0.024	12.797	0.928	0.928	0.000	0.000	0.000	0.000
141	B	157	GLU	-1	-0.852	-0.921	14.076	-15.856	-15.856	0.000	0.000	0.000	0.000
142	B	158	TRP	0	-0.027	-0.012	15.660	0.681	0.681	0.000	0.000	0.000	0.000
143	B	159	THR	0	-0.025	-0.025	17.267	0.095	0.095	0.000	0.000	0.000	0.000
144	B	160	TYR	0	-0.001	0.005	15.721	0.341	0.341	0.000	0.000	0.000	0.000
145	B	161	THR	0	-0.022	0.004	21.593	0.447	0.447	0.000	0.000	0.000	0.000
146	B	162	THR	0	0.015	-0.003	24.658	-0.299	-0.299	0.000	0.000	0.000	0.000
147	B	163	PRO	0	0.003	0.004	26.505	0.351	0.351	0.000	0.000	0.000	0.000
148	B	164	SER	0	0.043	0.035	29.569	0.004	0.004	0.000	0.000	0.000	0.000
149	B	165	PHE	0	0.063	0.018	32.594	0.015	0.015	0.000	0.000	0.000	0.000
150	B	166	THR	0	0.012	-0.008	35.191	0.068	0.068	0.000	0.000	0.000	0.000
151	B	167	THR	0	-0.006	-0.003	31.762	0.082	0.082	0.000	0.000	0.000	0.000
152	B	168	PHE	0	0.029	0.010	28.536	0.052	0.052	0.000	0.000	0.000	0.000
153	B	169	VAL	0	-0.004	-0.006	34.532	0.131	0.131	0.000	0.000	0.000	0.000
154	B	170	ASN	0	0.010	0.001	37.082	0.401	0.401	0.000	0.000	0.000	0.000
155	B	171	PHE	0	0.003	0.011	32.203	0.089	0.089	0.000	0.000	0.000	0.000
156	B	172	TYR	0	-0.021	-0.001	37.957	0.031	0.031	0.000	0.000	0.000	0.000
157	B	173	LYS	1	0.822	0.914	40.701	7.457	7.457	0.000	0.000	0.000	0.000
158	B	174	PRO	0	0.000	-0.003	43.423	-0.049	-0.049	0.000	0.000	0.000	0.000
159	B	175	LEU	0	0.034	0.024	42.911	-0.094	-0.094	0.000	0.000	0.000	0.000
160	B	176	ASP	-1	-0.870	-0.928	45.812	-6.157	-6.157	0.000	0.000	0.000	0.000
161	B	177	ILE	0	0.029	-0.008	47.776	0.018	0.018	0.000	0.000	0.000	0.000
162	B	178	ASP	-1	-0.859	-0.916	51.101	-5.582	-5.582	0.000	0.000	0.000	0.000
163	B	179	TYR	0	-0.004	-0.011	45.897	-0.009	-0.009	0.000	0.000	0.000	0.000
164	B	180	LEU	0	-0.021	-0.001	47.565	-0.008	-0.008	0.000	0.000	0.000	0.000
165	B	181	LYS	1	0.814	0.904	49.576	5.604	5.604	0.000	0.000	0.000	0.000
166	B	182	GLU	-1	-0.867	-0.938	51.170	-5.628	-5.628	0.000	0.000	0.000	0.000
167	B	183	ASP	-1	-0.887	-0.923	47.540	-6.443	-6.443	0.000	0.000	0.000	0.000
168	B	184	ILE	0	-0.022	-0.011	49.469	0.047	0.047	0.000	0.000	0.000	0.000
169	B	185	HIS	0	-0.098	-0.064	52.191	0.185	0.185	0.000	0.000	0.000	0.000
170	B	186	THR	0	-0.058	-0.044	51.635	0.037	0.037	0.000	0.000	0.000	0.000
171	B	187	HIS	0	-0.065	-0.040	46.724	-0.025	-0.025	0.000	0.000	0.000	0.000
172	B	188	MET	0	-0.124	-0.054	52.001	0.014	0.014	0.000	0.000	0.000	0.000
173	B	189	ALA	-1	-0.966	-0.955	55.364	-5.292	-5.292	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ILE)