FMO DATABASE

FMODB ID: 1N8MZ

Calculation Name: 3MR7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MR7

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LP28

Base Structure: X-ray

Registration Date: 2023-09-23

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	173
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1774429.862066
FMO2-HF: Nuclear repulsion	1705892.498386
FMO2-HF: Total energy	-68537.363679
FMO2-MP2: Total energy	-68735.537685

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:-1:ASN)

Summations of interaction energy for fragment #1(A:-1:ASN)

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.
3.388	8.861	1.068	-2.709	-3.834	0.002

Interaction energy analysis for fragmet #1(A:-1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.040

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	1	GLU	-1	-0.960	-0.969	3.835	-1.069	1.090	-0.031	-1.160	-0.968	-0.001
4	A	2	ARG	1	0.917	0.950	6.754	-0.815	-0.815	0.000	0.000	0.000	0.000
5	A	3	ARG	1	0.935	0.966	10.514	-0.466	-0.466	0.000	0.000	0.000	0.000
6	A	4	LEU	0	0.040	0.038	13.159	0.030	0.030	0.000	0.000	0.000	0.000
7	A	5	CYS	0	-0.062	-0.036	15.944	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	6	ALA	0	0.031	0.024	17.916	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	7	ILE	0	-0.014	-0.011	17.297	0.009	0.009	0.000	0.000	0.000	0.000
10	A	8	LEU	0	0.018	0.015	19.941	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	9	ALA	0	-0.018	-0.003	21.436	0.021	0.021	0.000	0.000	0.000	0.000
12	A	10	ALA	0	0.040	0.001	23.171	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	11	ASP	-1	-0.838	-0.901	25.315	0.161	0.161	0.000	0.000	0.000	0.000
14	A	12	MET	0	-0.076	-0.040	27.922	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	13	ALA	0	-0.026	-0.006	31.317	0.002	0.002	0.000	0.000	0.000	0.000
16	A	14	GLY	0	-0.027	-0.020	34.262	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	15	TYR	0	-0.038	-0.080	36.063	0.001	0.001	0.000	0.000	0.000	0.000
18	A	16	SER	0	0.038	0.022	37.266	0.001	0.001	0.000	0.000	0.000	0.000
19	A	17	ARG	1	1.014	0.978	30.345	-0.095	-0.095	0.000	0.000	0.000	0.000
20	A	18	LEU	0	0.011	0.014	37.696	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	19	MET	0	-0.076	-0.027	40.785	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	20	GLU	-1	-0.961	-0.973	41.431	0.039	0.039	0.000	0.000	0.000	0.000
23	A	21	ARG	1	0.874	0.944	41.221	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	22	ASN	0	-0.026	-0.009	37.384	0.006	0.006	0.000	0.000	0.000	0.000
25	A	23	GLU	-1	-0.803	-0.913	38.698	0.046	0.046	0.000	0.000	0.000	0.000
26	A	24	THR	0	0.004	-0.002	37.823	0.003	0.003	0.000	0.000	0.000	0.000
27	A	25	ASP	-1	-0.874	-0.923	38.368	0.036	0.036	0.000	0.000	0.000	0.000
28	A	26	VAL	0	0.018	0.007	37.010	0.002	0.002	0.000	0.000	0.000	0.000
29	A	27	LEU	0	-0.038	-0.039	33.605	0.005	0.005	0.000	0.000	0.000	0.000
30	A	28	ASN	0	-0.030	-0.032	34.007	0.005	0.005	0.000	0.000	0.000	0.000
31	A	29	ARG	1	0.881	0.932	35.538	-0.053	-0.053	0.000	0.000	0.000	0.000
32	A	30	GLN	0	0.077	0.085	28.706	0.004	0.004	0.000	0.000	0.000	0.000
33	A	31	LYS	1	0.880	0.943	30.447	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	32	LEU	0	0.015	0.014	31.236	0.001	0.001	0.000	0.000	0.000	0.000
35	A	33	TYR	0	0.060	0.020	32.972	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	34	ARG	1	0.823	0.904	22.354	-0.135	-0.135	0.000	0.000	0.000	0.000
37	A	35	ARG	1	0.911	0.942	27.741	-0.057	-0.057	0.000	0.000	0.000	0.000
38	A	36	GLU	-1	-0.865	-0.934	29.868	0.048	0.048	0.000	0.000	0.000	0.000
39	A	37	LEU	0	-0.018	0.006	31.538	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	38	ILE	0	-0.008	-0.013	26.009	0.004	0.004	0.000	0.000	0.000	0.000
41	A	39	ASP	-1	-0.833	-0.899	24.919	0.127	0.127	0.000	0.000	0.000	0.000
42	A	40	PRO	0	-0.032	-0.015	25.708	0.004	0.004	0.000	0.000	0.000	0.000
43	A	41	ALA	0	0.100	0.073	27.857	0.001	0.001	0.000	0.000	0.000	0.000
44	A	42	ILE	0	-0.042	-0.043	22.057	0.008	0.008	0.000	0.000	0.000	0.000
45	A	43	ALA	0	-0.023	-0.009	23.509	0.008	0.008	0.000	0.000	0.000	0.000
46	A	44	GLN	0	-0.032	-0.017	24.543	0.000	0.000	0.000	0.000	0.000	0.000
47	A	45	ALA	0	-0.029	0.003	25.827	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	46	GLY	0	-0.030	-0.025	22.682	0.010	0.010	0.000	0.000	0.000	0.000
49	A	47	GLY	0	-0.024	-0.002	20.376	0.016	0.016	0.000	0.000	0.000	0.000
50	A	48	GLN	0	-0.030	-0.027	13.903	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	49	ILE	0	0.006	-0.003	17.797	0.034	0.034	0.000	0.000	0.000	0.000
52	A	50	VAL	0	-0.070	-0.027	12.873	0.003	0.003	0.000	0.000	0.000	0.000
53	A	51	LYS	1	0.870	0.927	13.906	-0.587	-0.587	0.000	0.000	0.000	0.000
54	A	52	THR	0	-0.042	-0.022	16.875	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	53	THR	0	-0.029	-0.016	17.589	0.000	0.000	0.000	0.000	0.000	0.000
56	A	54	GLY	0	-0.018	-0.013	20.656	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	55	ASP	-1	-0.931	-0.959	21.206	0.244	0.244	0.000	0.000	0.000	0.000
58	A	56	GLY	0	0.047	0.041	23.257	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	57	MET	0	-0.077	-0.044	21.223	0.020	0.020	0.000	0.000	0.000	0.000
60	A	58	LEU	0	0.013	0.010	16.004	0.003	0.003	0.000	0.000	0.000	0.000
61	A	59	ALA	0	0.016	0.011	18.146	0.015	0.015	0.000	0.000	0.000	0.000
62	A	60	ARG	1	0.917	0.966	12.503	-0.451	-0.451	0.000	0.000	0.000	0.000
63	A	61	PHE	0	0.048	0.017	18.205	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	62	ASP	-1	-0.834	-0.919	17.476	0.246	0.246	0.000	0.000	0.000	0.000
65	A	63	THR	0	-0.058	-0.028	19.889	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	64	ALA	0	0.062	0.018	23.255	0.006	0.006	0.000	0.000	0.000	0.000
67	A	65	GLN	0	0.022	0.000	25.319	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	66	ALA	0	-0.006	0.011	24.718	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	67	ALA	0	0.048	0.032	23.611	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	68	LEU	0	0.007	0.003	25.399	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	69	ARG	1	0.960	0.965	28.960	-0.106	-0.106	0.000	0.000	0.000	0.000
72	A	70	CYS	0	0.000	0.042	26.686	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	71	ALA	0	0.028	0.003	28.251	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	72	LEU	0	-0.004	-0.007	29.749	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	73	GLU	-1	-0.926	-0.952	31.359	0.082	0.082	0.000	0.000	0.000	0.000
76	A	74	ILE	0	-0.032	-0.036	27.958	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	75	GLN	0	-0.042	-0.029	32.320	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	76	GLN	0	-0.029	-0.027	34.649	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	77	ALA	0	0.009	0.021	35.660	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	78	MET	0	-0.053	-0.030	34.078	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	79	GLN	0	-0.027	-0.007	37.244	0.000	0.000	0.000	0.000	0.000	0.000
82	A	80	GLN	0	0.017	0.005	40.418	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	81	ARG	1	0.824	0.900	37.527	-0.056	-0.056	0.000	0.000	0.000	0.000
84	A	82	GLU	-1	-0.740	-0.822	39.185	0.056	0.056	0.000	0.000	0.000	0.000
85	A	83	GLU	-1	-0.936	-0.975	42.097	0.048	0.048	0.000	0.000	0.000	0.000
86	A	84	ASP	-1	-0.919	-0.951	45.307	0.039	0.039	0.000	0.000	0.000	0.000
87	A	85	THR	0	-0.070	-0.016	43.484	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	86	PRO	0	0.032	0.010	46.221	0.002	0.002	0.000	0.000	0.000	0.000
89	A	87	ARG	1	1.028	0.989	45.134	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	88	LYS	1	0.861	0.929	43.792	-0.045	-0.045	0.000	0.000	0.000	0.000
91	A	89	GLU	-1	-0.911	-0.944	43.216	0.045	0.045	0.000	0.000	0.000	0.000
92	A	90	ARG	1	0.858	0.984	40.925	-0.056	-0.056	0.000	0.000	0.000	0.000
93	A	91	ILE	0	-0.045	-0.021	34.992	0.003	0.003	0.000	0.000	0.000	0.000
94	A	92	GLN	0	0.001	-0.016	35.932	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	93	TYR	0	0.005	-0.039	30.127	0.000	0.000	0.000	0.000	0.000	0.000
96	A	94	ARG	1	0.841	0.947	29.746	-0.146	-0.146	0.000	0.000	0.000	0.000
97	A	95	ILE	0	0.031	-0.002	26.816	0.009	0.009	0.000	0.000	0.000	0.000
98	A	96	GLY	0	0.001	0.021	26.578	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	97	ILE	0	0.003	-0.001	24.338	0.016	0.016	0.000	0.000	0.000	0.000
100	A	98	ASN	0	-0.038	-0.017	21.898	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	99	ILE	0	0.013	-0.012	21.285	0.005	0.005	0.000	0.000	0.000	0.000
102	A	100	GLY	0	-0.012	-0.017	19.726	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	101	ASP	-1	-0.881	-0.925	15.728	0.437	0.437	0.000	0.000	0.000	0.000
104	A	102	ILE	0	-0.104	-0.053	12.761	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	103	VAL	0	-0.018	-0.026	7.868	-0.083	-0.083	0.000	0.000	0.000	0.000
106	A	104	LEU	0	-0.052	-0.025	8.425	-0.115	-0.115	0.000	0.000	0.000	0.000
107	A	105	GLU	-1	-0.927	-0.987	2.667	2.629	4.406	0.849	-0.869	-1.758	0.005
108	A	106	ASP	-1	-0.878	-0.919	3.394	4.114	5.628	0.251	-0.681	-1.085	-0.002
109	A	107	GLY	0	-0.069	-0.038	5.498	-0.800	-0.777	-0.001	0.001	-0.023	0.000
110	A	108	ASP	-1	-0.800	-0.888	8.073	0.506	0.506	0.000	0.000	0.000	0.000
111	A	109	ILE	0	-0.032	-0.038	8.965	0.245	0.245	0.000	0.000	0.000	0.000
112	A	110	PHE	0	0.008	0.008	7.998	-0.206	-0.206	0.000	0.000	0.000	0.000
113	A	111	GLY	0	0.061	0.016	12.454	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	112	ASP	-1	-0.890	-0.946	15.463	0.365	0.365	0.000	0.000	0.000	0.000
115	A	113	ALA	0	-0.029	-0.015	18.421	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	114	VAL	0	0.070	0.041	14.875	-0.043	-0.043	0.000	0.000	0.000	0.000
117	A	115	ASN	0	-0.004	-0.006	18.291	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	116	VAL	0	-0.033	-0.026	20.594	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	117	ALA	0	0.020	0.018	21.085	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	118	ALA	0	0.043	0.017	21.354	-0.026	-0.026	0.000	0.000	0.000	0.000
121	A	119	ARG	1	0.901	0.957	23.290	-0.200	-0.200	0.000	0.000	0.000	0.000
122	A	120	LEU	0	-0.027	-0.015	26.084	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	121	GLU	-1	-0.762	-0.882	25.893	0.163	0.163	0.000	0.000	0.000	0.000
124	A	122	ALA	0	-0.046	-0.013	27.579	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	123	ILE	0	-0.100	-0.064	29.408	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	124	SER	0	0.002	-0.005	31.181	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	125	GLU	-1	-0.959	-0.970	32.854	0.091	0.091	0.000	0.000	0.000	0.000
128	A	126	PRO	0	-0.035	-0.049	35.069	0.004	0.004	0.000	0.000	0.000	0.000
129	A	127	GLY	0	-0.045	-0.019	34.879	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	128	ALA	0	-0.001	0.018	35.155	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	129	ILE	0	-0.007	0.003	29.962	0.007	0.007	0.000	0.000	0.000	0.000
132	A	130	CYS	0	-0.054	0.009	30.588	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	131	VAL	0	0.014	-0.003	28.453	0.015	0.015	0.000	0.000	0.000	0.000
134	A	132	SER	0	0.005	-0.018	25.939	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	133	ASP	-1	-0.796	-0.909	28.743	0.148	0.148	0.000	0.000	0.000	0.000
136	A	134	ILE	0	-0.007	0.004	24.846	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	135	VAL	0	-0.009	0.000	25.837	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	136	HIS	0	0.038	0.036	28.188	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	137	GLN	0	-0.049	-0.014	30.904	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	138	ILE	0	-0.042	-0.011	25.999	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	139	THR	0	-0.089	-0.083	29.100	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	140	GLN	0	0.011	0.021	31.723	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	141	ASP	-1	-0.879	-0.933	35.162	0.092	0.092	0.000	0.000	0.000	0.000
144	A	142	ARG	1	0.755	0.870	31.609	-0.102	-0.102	0.000	0.000	0.000	0.000
145	A	143	VAL	0	-0.036	-0.011	33.286	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	144	SER	0	-0.001	0.012	36.259	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	145	GLU	-1	-0.858	-0.930	37.152	0.085	0.085	0.000	0.000	0.000	0.000
148	A	146	PRO	0	0.018	0.020	38.219	0.005	0.005	0.000	0.000	0.000	0.000
149	A	147	PHE	0	0.004	-0.014	33.161	0.004	0.004	0.000	0.000	0.000	0.000
150	A	148	THR	0	-0.026	-0.013	38.123	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	149	ASP	-1	-0.869	-0.927	37.468	0.123	0.123	0.000	0.000	0.000	0.000
152	A	150	LEU	0	0.045	0.016	35.468	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	151	GLY	0	-0.053	-0.008	37.511	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	152	LEU	0	-0.089	-0.051	34.199	0.008	0.008	0.000	0.000	0.000	0.000
155	A	153	GLN	0	0.093	0.054	30.864	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	154	LYS	1	0.839	0.914	28.632	-0.184	-0.184	0.000	0.000	0.000	0.000
157	A	155	VAL	0	0.058	0.020	24.977	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	156	LYS	1	0.984	0.982	24.682	-0.220	-0.220	0.000	0.000	0.000	0.000
159	A	157	ASN	0	-0.041	-0.038	22.819	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	158	ILE	0	0.094	0.083	22.218	0.014	0.014	0.000	0.000	0.000	0.000
161	A	159	THR	0	-0.027	-0.014	25.565	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	160	ARG	1	0.947	0.971	27.690	-0.208	-0.208	0.000	0.000	0.000	0.000
163	A	161	PRO	0	0.016	0.003	28.472	0.012	0.012	0.000	0.000	0.000	0.000
164	A	162	ILE	0	0.005	0.004	26.359	0.003	0.003	0.000	0.000	0.000	0.000
165	A	163	ARG	1	0.903	0.950	30.258	-0.134	-0.134	0.000	0.000	0.000	0.000
166	A	164	VAL	0	-0.012	-0.015	30.459	0.011	0.011	0.000	0.000	0.000	0.000
167	A	165	TRP	0	0.004	-0.001	32.531	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	166	GLN	0	0.067	0.014	33.188	0.014	0.014	0.000	0.000	0.000	0.000
169	A	167	TRP	0	0.046	0.032	35.136	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	168	VAL	0	-0.011	-0.016	36.321	0.005	0.005	0.000	0.000	0.000	0.000
171	A	169	PRO	0	0.032	0.011	37.898	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	170	ASP	-1	-0.934	-0.965	40.526	0.066	0.066	0.000	0.000	0.000	0.000
173	A	171	ALA	0	-0.084	-0.028	42.843	-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:-1:ASN)