FMO DATABASE

FMODB ID: YZLR2

Calculation Name: 1W30-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1W30

Chain ID: A

ChEMBL ID:

UniProt ID: P9WHK3

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	174
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1696689.983535
FMO2-HF: Nuclear repulsion	1632132.610813
FMO2-HF: Total energy	-64557.372722
FMO2-MP2: Total energy	-64750.06742

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:12:GLU)

Summations of interaction energy for fragment #1(A:12:GLU)

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.
-172.687	-187.822	46.44	-17.568	-13.737	0.124

Interaction energy analysis for fragmet #1(A:12:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.845 / q_NPA : -0.906

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	14	ARG	1	0.949	0.965	3.813	-26.237	-24.249	-0.023	-1.065	-0.900	0.006
4	A	15	GLU	-1	-0.937	-0.967	6.789	18.561	18.561	0.000	0.000	0.000	0.000
5	A	16	LEU	0	0.010	0.006	9.647	-0.454	-0.454	0.000	0.000	0.000	0.000
6	A	17	MET	0	-0.042	-0.012	12.547	-1.226	-1.226	0.000	0.000	0.000	0.000
7	A	18	SER	0	0.126	0.060	15.671	-0.072	-0.072	0.000	0.000	0.000	0.000
8	A	19	ALA	0	0.052	-0.003	17.277	-0.413	-0.413	0.000	0.000	0.000	0.000
9	A	20	ALA	0	0.015	0.009	19.667	-0.500	-0.500	0.000	0.000	0.000	0.000
10	A	21	ASN	0	0.024	0.027	18.775	0.234	0.234	0.000	0.000	0.000	0.000
11	A	22	VAL	0	-0.006	0.028	18.639	-0.382	-0.382	0.000	0.000	0.000	0.000
12	A	23	GLY	0	0.067	0.027	21.431	-0.382	-0.382	0.000	0.000	0.000	0.000
13	A	24	ARG	1	0.947	0.985	24.583	-10.890	-10.890	0.000	0.000	0.000	0.000
14	A	25	THR	0	-0.041	-0.022	21.957	-0.252	-0.252	0.000	0.000	0.000	0.000
15	A	26	ILE	0	0.007	-0.008	23.623	-0.167	-0.167	0.000	0.000	0.000	0.000
16	A	27	SER	0	0.032	0.023	26.518	-0.364	-0.364	0.000	0.000	0.000	0.000
17	A	28	ARG	1	0.805	0.910	24.111	-11.980	-11.980	0.000	0.000	0.000	0.000
18	A	29	ILE	0	-0.007	-0.015	24.567	-0.183	-0.183	0.000	0.000	0.000	0.000
19	A	30	ALA	0	0.027	0.009	29.077	-0.226	-0.226	0.000	0.000	0.000	0.000
20	A	31	HIS	0	-0.027	-0.016	32.178	-0.427	-0.427	0.000	0.000	0.000	0.000
21	A	32	GLN	0	0.044	0.031	29.143	0.232	0.232	0.000	0.000	0.000	0.000
22	A	33	ILE	0	-0.022	-0.014	30.906	-0.123	-0.123	0.000	0.000	0.000	0.000
23	A	34	ILE	0	0.009	0.031	34.449	-0.148	-0.148	0.000	0.000	0.000	0.000
24	A	35	GLU	-1	-0.904	-0.951	35.209	8.530	8.530	0.000	0.000	0.000	0.000
25	A	36	LYS	1	0.802	0.892	33.137	-9.327	-9.327	0.000	0.000	0.000	0.000
26	A	37	THR	0	-0.121	-0.097	36.718	-0.140	-0.140	0.000	0.000	0.000	0.000
27	A	38	ALA	0	0.053	0.029	39.547	-0.123	-0.123	0.000	0.000	0.000	0.000
28	A	39	LEU	0	-0.064	-0.032	38.568	-0.138	-0.138	0.000	0.000	0.000	0.000
29	A	40	ASP	-1	-0.890	-0.933	41.627	7.474	7.474	0.000	0.000	0.000	0.000
30	A	41	ASP	-1	-0.978	-0.978	44.169	6.727	6.727	0.000	0.000	0.000	0.000
31	A	42	PRO	0	-0.062	-0.045	46.935	0.006	0.006	0.000	0.000	0.000	0.000
32	A	43	VAL	0	0.034	0.009	48.168	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	44	GLY	0	-0.003	-0.008	49.615	-0.156	-0.156	0.000	0.000	0.000	0.000
34	A	45	PRO	0	-0.029	-0.010	49.323	0.112	0.112	0.000	0.000	0.000	0.000
35	A	46	ASP	-1	-0.899	-0.950	46.939	6.641	6.641	0.000	0.000	0.000	0.000
36	A	47	ALA	0	-0.013	0.020	45.127	0.133	0.133	0.000	0.000	0.000	0.000
37	A	48	PRO	0	-0.041	-0.004	41.830	-0.098	-0.098	0.000	0.000	0.000	0.000
38	A	49	ARG	1	0.883	0.927	43.115	-6.955	-6.955	0.000	0.000	0.000	0.000
39	A	50	VAL	0	0.049	0.019	37.426	0.097	0.097	0.000	0.000	0.000	0.000
40	A	51	VAL	0	-0.037	-0.021	36.966	-0.035	-0.035	0.000	0.000	0.000	0.000
41	A	52	LEU	0	-0.006	0.004	32.336	0.195	0.195	0.000	0.000	0.000	0.000
42	A	53	LEU	0	-0.022	-0.006	32.699	-0.088	-0.088	0.000	0.000	0.000	0.000
43	A	54	GLY	0	0.016	0.011	28.654	0.275	0.275	0.000	0.000	0.000	0.000
44	A	55	ILE	0	0.031	0.012	25.138	-0.342	-0.342	0.000	0.000	0.000	0.000
45	A	56	PRO	0	-0.041	0.012	25.184	0.482	0.482	0.000	0.000	0.000	0.000
46	A	57	THR	0	-0.014	-0.018	22.056	0.185	0.185	0.000	0.000	0.000	0.000
47	A	58	ARG	1	0.791	0.829	17.030	-15.931	-15.931	0.000	0.000	0.000	0.000
48	A	59	GLY	0	0.111	0.065	22.470	-0.117	-0.117	0.000	0.000	0.000	0.000
49	A	60	VAL	0	-0.019	0.001	24.821	-0.326	-0.326	0.000	0.000	0.000	0.000
50	A	61	THR	0	-0.015	0.015	24.590	-0.197	-0.197	0.000	0.000	0.000	0.000
51	A	62	LEU	0	0.018	0.014	23.113	-0.159	-0.159	0.000	0.000	0.000	0.000
52	A	63	ALA	0	0.061	0.027	26.238	-0.213	-0.213	0.000	0.000	0.000	0.000
53	A	64	ASN	0	0.000	-0.003	29.585	-0.395	-0.395	0.000	0.000	0.000	0.000
54	A	65	ARG	1	0.674	0.780	23.103	-11.943	-11.943	0.000	0.000	0.000	0.000
55	A	66	LEU	0	0.020	0.007	27.857	-0.107	-0.107	0.000	0.000	0.000	0.000
56	A	67	ALA	0	0.019	0.021	30.973	-0.213	-0.213	0.000	0.000	0.000	0.000
57	A	68	GLY	0	0.002	0.005	33.112	-0.244	-0.244	0.000	0.000	0.000	0.000
58	A	69	ASN	0	-0.060	-0.052	30.070	0.165	0.165	0.000	0.000	0.000	0.000
59	A	70	ILE	0	0.021	0.008	33.563	-0.126	-0.126	0.000	0.000	0.000	0.000
60	A	71	THR	0	-0.027	-0.028	36.045	-0.228	-0.228	0.000	0.000	0.000	0.000
61	A	72	GLU	-1	-0.903	-0.926	33.910	8.702	8.702	0.000	0.000	0.000	0.000
62	A	73	TYR	0	-0.124	-0.062	32.446	0.125	0.125	0.000	0.000	0.000	0.000
63	A	74	SER	0	0.026	-0.003	38.286	-0.133	-0.133	0.000	0.000	0.000	0.000
64	A	75	GLY	0	-0.006	-0.003	41.099	-0.198	-0.198	0.000	0.000	0.000	0.000
65	A	76	ILE	0	0.005	0.011	40.787	-0.125	-0.125	0.000	0.000	0.000	0.000
66	A	77	HIS	0	-0.018	0.009	40.230	0.302	0.302	0.000	0.000	0.000	0.000
67	A	78	VAL	0	0.010	0.020	36.682	-0.117	-0.117	0.000	0.000	0.000	0.000
68	A	79	GLY	0	0.019	0.008	38.526	0.074	0.074	0.000	0.000	0.000	0.000
69	A	80	HIS	0	-0.030	-0.040	33.545	0.036	0.036	0.000	0.000	0.000	0.000
70	A	81	GLY	0	0.035	0.016	34.030	-0.209	-0.209	0.000	0.000	0.000	0.000
71	A	82	ALA	0	-0.086	-0.034	30.990	0.356	0.356	0.000	0.000	0.000	0.000
72	A	83	LEU	0	0.023	0.008	30.899	-0.300	-0.300	0.000	0.000	0.000	0.000
73	A	84	ASP	-1	-0.818	-0.897	29.664	10.314	10.314	0.000	0.000	0.000	0.000
74	A	85	ILE	0	-0.007	-0.005	25.596	-0.170	-0.170	0.000	0.000	0.000	0.000
75	A	86	THR	0	-0.109	-0.086	28.565	0.283	0.283	0.000	0.000	0.000	0.000
76	A	87	LEU	0	-0.009	-0.007	29.561	0.092	0.092	0.000	0.000	0.000	0.000
77	A	88	TYR	0	-0.058	-0.053	31.243	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	89	ARG	1	0.903	0.985	23.671	-11.510	-11.510	0.000	0.000	0.000	0.000
79	A	90	ASP	-1	-0.868	-0.924	26.849	11.280	11.280	0.000	0.000	0.000	0.000
80	A	99	PRO	0	0.002	-0.032	24.386	0.015	0.015	0.000	0.000	0.000	0.000
81	A	100	LEU	0	-0.060	-0.012	23.839	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	101	ALA	0	0.022	0.016	27.533	-0.306	-0.306	0.000	0.000	0.000	0.000
83	A	102	SER	0	0.066	0.038	29.963	0.070	0.070	0.000	0.000	0.000	0.000
84	A	103	THR	0	-0.010	-0.010	33.087	0.204	0.204	0.000	0.000	0.000	0.000
85	A	104	SER	0	-0.056	-0.020	34.692	-0.293	-0.293	0.000	0.000	0.000	0.000
86	A	105	ILE	0	0.044	0.020	36.170	0.188	0.188	0.000	0.000	0.000	0.000
87	A	106	PRO	0	0.032	0.024	37.892	-0.135	-0.135	0.000	0.000	0.000	0.000
88	A	107	ALA	0	0.037	0.010	40.698	-0.089	-0.089	0.000	0.000	0.000	0.000
89	A	108	GLY	0	0.014	0.006	44.455	0.009	0.009	0.000	0.000	0.000	0.000
90	A	109	GLY	0	0.007	0.014	42.624	-0.058	-0.058	0.000	0.000	0.000	0.000
91	A	110	ILE	0	-0.027	-0.031	38.786	0.070	0.070	0.000	0.000	0.000	0.000
92	A	111	ASP	-1	-0.805	-0.882	42.179	6.902	6.902	0.000	0.000	0.000	0.000
93	A	112	ASP	-1	-0.838	-0.902	45.293	6.627	6.627	0.000	0.000	0.000	0.000
94	A	113	ALA	0	-0.050	-0.004	41.463	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	114	LEU	0	-0.001	0.005	36.978	0.046	0.046	0.000	0.000	0.000	0.000
96	A	115	VAL	0	0.008	-0.004	34.786	0.060	0.060	0.000	0.000	0.000	0.000
97	A	116	ILE	0	-0.002	0.006	31.239	0.142	0.142	0.000	0.000	0.000	0.000
98	A	117	LEU	0	0.030	0.019	29.671	0.068	0.068	0.000	0.000	0.000	0.000
99	A	118	VAL	0	-0.009	-0.012	26.299	0.236	0.236	0.000	0.000	0.000	0.000
100	A	119	ASP	-1	-0.830	-0.944	22.911	12.843	12.843	0.000	0.000	0.000	0.000
101	A	120	ASP	-1	-0.882	-0.960	18.605	15.398	15.398	0.000	0.000	0.000	0.000
102	A	121	VAL	0	-0.018	-0.018	15.809	0.472	0.472	0.000	0.000	0.000	0.000
103	A	122	LEU	0	-0.020	0.007	19.087	-0.471	-0.471	0.000	0.000	0.000	0.000
104	A	123	TYR	0	0.045	0.010	14.520	0.624	0.624	0.000	0.000	0.000	0.000
105	A	124	SER	0	0.073	0.040	19.187	-0.454	-0.454	0.000	0.000	0.000	0.000
106	A	125	GLY	0	0.042	0.015	21.783	-0.483	-0.483	0.000	0.000	0.000	0.000
107	A	126	ARG	1	0.857	0.908	23.601	-12.650	-12.650	0.000	0.000	0.000	0.000
108	A	127	SER	0	0.037	0.018	22.314	-0.389	-0.389	0.000	0.000	0.000	0.000
109	A	128	VAL	0	0.034	0.019	25.301	-0.345	-0.345	0.000	0.000	0.000	0.000
110	A	129	ARG	1	0.861	0.917	27.696	-9.898	-9.898	0.000	0.000	0.000	0.000
111	A	130	SER	0	-0.006	-0.027	28.212	-0.204	-0.204	0.000	0.000	0.000	0.000
112	A	131	ALA	0	0.007	0.005	29.230	-0.293	-0.293	0.000	0.000	0.000	0.000
113	A	132	LEU	0	-0.015	-0.019	31.004	-0.310	-0.310	0.000	0.000	0.000	0.000
114	A	133	ASP	-1	-0.809	-0.870	33.365	8.693	8.693	0.000	0.000	0.000	0.000
115	A	134	ALA	0	0.051	0.023	33.144	-0.240	-0.240	0.000	0.000	0.000	0.000
116	A	135	LEU	0	-0.003	-0.016	34.645	-0.197	-0.197	0.000	0.000	0.000	0.000
117	A	136	ARG	1	0.817	0.910	36.768	-8.394	-8.394	0.000	0.000	0.000	0.000
118	A	137	ASP	-1	-0.844	-0.879	38.711	7.669	7.669	0.000	0.000	0.000	0.000
119	A	138	VAL	0	-0.110	-0.044	37.703	-0.131	-0.131	0.000	0.000	0.000	0.000
120	A	139	GLY	0	0.043	0.011	40.749	-0.202	-0.202	0.000	0.000	0.000	0.000
121	A	140	ARG	1	0.857	0.917	41.748	-6.935	-6.935	0.000	0.000	0.000	0.000
122	A	141	PRO	0	-0.015	0.008	38.913	-0.147	-0.147	0.000	0.000	0.000	0.000
123	A	142	ARG	1	0.809	0.870	42.004	-6.817	-6.817	0.000	0.000	0.000	0.000
124	A	143	ALA	0	-0.051	-0.028	39.032	0.018	0.018	0.000	0.000	0.000	0.000
125	A	144	VAL	0	0.008	0.000	33.739	0.016	0.016	0.000	0.000	0.000	0.000
126	A	145	GLN	0	0.004	0.023	32.976	0.177	0.177	0.000	0.000	0.000	0.000
127	A	146	LEU	0	-0.017	-0.003	26.003	0.083	0.083	0.000	0.000	0.000	0.000
128	A	147	ALA	0	0.017	0.009	27.535	0.053	0.053	0.000	0.000	0.000	0.000
129	A	148	VAL	0	0.016	-0.001	22.227	0.084	0.084	0.000	0.000	0.000	0.000
130	A	149	LEU	0	-0.007	0.003	19.041	-0.045	-0.045	0.000	0.000	0.000	0.000
131	A	150	VAL	0	-0.031	-0.024	15.189	0.331	0.331	0.000	0.000	0.000	0.000
132	A	151	ASP	-1	-0.745	-0.822	18.644	14.286	14.286	0.000	0.000	0.000	0.000
133	A	152	ARG	1	0.816	0.884	11.676	-22.402	-22.402	0.000	0.000	0.000	0.000
134	A	153	GLY	0	0.012	0.008	15.856	0.990	0.990	0.000	0.000	0.000	0.000
135	A	154	HIS	0	-0.066	-0.072	14.492	-0.785	-0.785	0.000	0.000	0.000	0.000
136	A	155	ARG	1	0.753	0.857	19.328	-14.251	-14.251	0.000	0.000	0.000	0.000
137	A	156	GLU	-1	-0.851	-0.921	21.297	14.311	14.311	0.000	0.000	0.000	0.000
138	A	157	LEU	0	-0.009	0.002	24.860	-0.549	-0.549	0.000	0.000	0.000	0.000
139	A	158	PRO	0	0.013	0.017	27.115	0.399	0.399	0.000	0.000	0.000	0.000
140	A	159	LEU	0	-0.014	-0.009	27.163	-0.307	-0.307	0.000	0.000	0.000	0.000
141	A	160	ARG	1	0.863	0.886	26.483	-9.506	-9.506	0.000	0.000	0.000	0.000
142	A	161	ALA	0	0.002	0.016	25.316	-0.355	-0.355	0.000	0.000	0.000	0.000
143	A	162	ASP	-1	-0.811	-0.876	27.251	9.525	9.525	0.000	0.000	0.000	0.000
144	A	163	TYR	0	0.005	-0.003	28.081	-0.057	-0.057	0.000	0.000	0.000	0.000
145	A	164	VAL	0	0.050	0.023	21.970	0.278	0.278	0.000	0.000	0.000	0.000
146	A	165	GLY	0	-0.011	-0.005	22.066	-0.254	-0.254	0.000	0.000	0.000	0.000
147	A	166	LYS	1	0.861	0.912	15.461	-17.888	-17.888	0.000	0.000	0.000	0.000
148	A	167	ASN	0	0.040	0.023	18.847	0.223	0.223	0.000	0.000	0.000	0.000
149	A	168	VAL	0	-0.040	-0.034	12.346	0.288	0.288	0.000	0.000	0.000	0.000
150	A	169	PRO	0	0.042	0.019	14.198	0.196	0.196	0.000	0.000	0.000	0.000
151	A	170	THR	0	-0.011	0.012	10.975	1.444	1.444	0.000	0.000	0.000	0.000
152	A	171	SER	0	0.008	-0.006	8.584	-1.919	-1.919	0.000	0.000	0.000	0.000
153	A	172	ARG	1	0.906	0.922	11.017	-17.155	-17.155	0.000	0.000	0.000	0.000
154	A	173	SER	0	-0.040	-0.002	7.802	0.947	0.947	0.000	0.000	0.000	0.000
155	A	174	GLU	-1	-0.809	-0.861	6.020	40.450	40.450	0.000	0.000	0.000	0.000
156	A	175	SER	0	-0.018	0.002	7.734	-4.814	-4.814	0.000	0.000	0.000	0.000
157	A	176	VAL	0	0.004	-0.003	8.698	1.893	1.893	0.000	0.000	0.000	0.000
158	A	177	HIS	0	-0.042	-0.018	7.730	-2.416	-2.416	0.000	0.000	0.000	0.000
159	A	178	VAL	0	0.037	0.025	12.411	0.229	0.229	0.000	0.000	0.000	0.000
160	A	179	ARG	1	0.803	0.914	13.007	-18.827	-18.827	0.000	0.000	0.000	0.000
161	A	180	LEU	0	0.059	0.015	16.691	-0.285	-0.285	0.000	0.000	0.000	0.000
162	A	181	ARG	1	0.927	0.948	20.316	-11.609	-11.609	0.000	0.000	0.000	0.000
163	A	182	GLU	-1	-0.777	-0.860	21.967	11.755	11.755	0.000	0.000	0.000	0.000
164	A	183	HIS	1	0.839	0.906	20.551	-12.406	-12.406	0.000	0.000	0.000	0.000
165	A	184	ASP	-1	-0.724	-0.836	16.500	15.984	15.984	0.000	0.000	0.000	0.000
166	A	185	GLY	0	0.015	0.031	17.540	0.547	0.547	0.000	0.000	0.000	0.000
167	A	186	ARG	1	0.907	0.933	16.265	-15.391	-15.391	0.000	0.000	0.000	0.000
168	A	187	ASP	-1	-0.748	-0.833	17.719	13.213	13.213	0.000	0.000	0.000	0.000
169	A	188	GLY	0	0.029	0.008	15.480	0.196	0.196	0.000	0.000	0.000	0.000
170	A	189	VAL	0	-0.022	-0.004	12.783	-0.204	-0.204	0.000	0.000	0.000	0.000
171	A	190	VAL	0	-0.021	-0.003	7.491	0.378	0.378	0.000	0.000	0.000	0.000
172	A	191	ILE	0	0.034	0.019	5.599	-1.659	-1.659	0.000	0.000	0.000	0.000
173	A	192	SER	0	-0.054	-0.036	4.313	0.211	0.363	-0.001	-0.071	-0.080	0.000
174	A	193	ARG	1	0.931	0.964	1.708	-125.735	-143.010	46.464	-16.432	-12.757	0.118

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLU)