FMO DATABASE

FMODB ID: G5ZJ1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1774227.437558
FMO2-HF: Nuclear repulsion	1705688.807788
FMO2-HF: Total energy	-68538.62977
FMO2-MP2: Total energy	-68736.614203

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.
-18.096	-12.013	6.073	-6.03	-6.125	-0.052

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 : -0.090 / q_NPA : -0.068

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	-0.943	-0.968	3.835	-1.685	0.737	-0.033	-1.303	-1.086	0.000
4	A	2	ARG	1	0.925	0.954	6.834	-1.220	-1.220	0.000	0.000	0.000	0.000
5	A	3	ARG	1	0.866	0.921	10.595	0.396	0.396	0.000	0.000	0.000	0.000
6	A	4	LEU	0	0.045	0.038	13.231	0.058	0.058	0.000	0.000	0.000	0.000
7	A	5	CYS	0	-0.090	-0.041	15.884	-0.124	-0.124	0.000	0.000	0.000	0.000
8	A	6	ALA	0	0.038	0.026	17.981	0.058	0.058	0.000	0.000	0.000	0.000
9	A	7	ILE	0	-0.004	-0.010	17.268	-0.051	-0.051	0.000	0.000	0.000	0.000
10	A	8	LEU	0	0.007	0.013	20.307	0.032	0.032	0.000	0.000	0.000	0.000
11	A	9	ALA	0	0.002	-0.001	21.500	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	10	ALA	0	0.037	0.003	23.235	0.009	0.009	0.000	0.000	0.000	0.000
13	A	11	ASP	-1	-0.794	-0.870	25.126	-0.064	-0.064	0.000	0.000	0.000	0.000
14	A	12	MET	0	-0.056	-0.025	27.718	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	13	ALA	0	-0.024	-0.012	31.035	0.013	0.013	0.000	0.000	0.000	0.000
16	A	14	GLY	0	-0.011	-0.009	34.052	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	15	TYR	0	-0.048	-0.057	35.725	0.000	0.000	0.000	0.000	0.000	0.000
18	A	16	SER	0	0.035	0.019	36.900	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	17	ARG	1	1.003	0.977	30.167	0.040	0.040	0.000	0.000	0.000	0.000
20	A	18	LEU	0	0.022	0.021	37.222	0.000	0.000	0.000	0.000	0.000	0.000
21	A	19	MET	0	-0.081	-0.033	40.360	0.003	0.003	0.000	0.000	0.000	0.000
22	A	20	GLU	-1	-0.955	-0.971	40.834	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	21	ARG	1	0.867	0.919	40.639	0.037	0.037	0.000	0.000	0.000	0.000
24	A	22	ASN	0	-0.046	-0.021	36.956	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	23	GLU	-1	-0.775	-0.875	38.001	-0.051	-0.051	0.000	0.000	0.000	0.000
26	A	24	THR	0	0.016	0.003	37.254	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	25	ASP	-1	-0.894	-0.939	37.630	-0.094	-0.094	0.000	0.000	0.000	0.000
28	A	26	VAL	0	0.026	0.010	36.537	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	27	LEU	0	-0.027	-0.029	32.792	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	28	ASN	0	-0.007	-0.022	33.319	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	29	ARG	1	0.870	0.924	34.834	0.077	0.077	0.000	0.000	0.000	0.000
32	A	30	GLN	0	0.055	0.047	28.228	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	31	LYS	1	0.830	0.921	29.909	0.143	0.143	0.000	0.000	0.000	0.000
34	A	32	LEU	0	-0.002	0.001	30.558	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	33	TYR	0	0.050	-0.002	32.364	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	34	ARG	1	0.830	0.904	21.912	0.295	0.295	0.000	0.000	0.000	0.000
37	A	35	ARG	1	0.926	0.957	26.403	0.252	0.252	0.000	0.000	0.000	0.000
38	A	36	GLU	-1	-0.827	-0.886	29.235	-0.172	-0.172	0.000	0.000	0.000	0.000
39	A	37	LEU	0	-0.022	0.003	31.033	0.002	0.002	0.000	0.000	0.000	0.000
40	A	38	ILE	0	0.005	-0.010	25.726	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	39	ASP	-1	-0.835	-0.902	24.523	-0.333	-0.333	0.000	0.000	0.000	0.000
42	A	40	PRO	0	-0.027	-0.014	25.302	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	41	ALA	0	0.090	0.066	27.552	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	42	ILE	0	-0.043	-0.041	21.830	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	43	ALA	0	-0.023	-0.008	23.247	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	44	GLN	0	-0.034	-0.019	24.265	0.003	0.003	0.000	0.000	0.000	0.000
47	A	45	ALA	0	-0.022	0.003	25.887	0.005	0.005	0.000	0.000	0.000	0.000
48	A	46	GLY	0	-0.032	-0.024	22.650	0.014	0.014	0.000	0.000	0.000	0.000
49	A	47	GLY	0	-0.021	-0.004	20.416	-0.044	-0.044	0.000	0.000	0.000	0.000
50	A	48	GLN	0	-0.008	-0.006	14.414	-0.082	-0.082	0.000	0.000	0.000	0.000
51	A	49	ILE	0	0.007	-0.005	17.684	0.050	0.050	0.000	0.000	0.000	0.000
52	A	50	VAL	0	-0.052	-0.021	12.451	-0.094	-0.094	0.000	0.000	0.000	0.000
53	A	51	LYS	1	0.856	0.906	13.587	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	52	THR	0	-0.053	-0.023	16.405	0.049	0.049	0.000	0.000	0.000	0.000
55	A	53	THR	0	-0.048	-0.027	17.190	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	54	GLY	0	-0.008	-0.009	20.178	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	55	ASP	-1	-0.938	-0.966	20.916	0.068	0.068	0.000	0.000	0.000	0.000
58	A	56	GLY	0	0.038	0.036	22.892	0.004	0.004	0.000	0.000	0.000	0.000
59	A	57	MET	0	-0.062	-0.038	20.885	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	58	LEU	0	0.006	0.010	15.774	0.046	0.046	0.000	0.000	0.000	0.000
61	A	59	ALA	0	0.014	0.011	17.975	-0.078	-0.078	0.000	0.000	0.000	0.000
62	A	60	ARG	1	0.895	0.936	12.102	0.894	0.894	0.000	0.000	0.000	0.000
63	A	61	PHE	0	0.040	0.018	18.380	-0.064	-0.064	0.000	0.000	0.000	0.000
64	A	62	ASP	-1	-0.773	-0.875	17.278	-0.446	-0.446	0.000	0.000	0.000	0.000
65	A	63	THR	0	-0.046	-0.017	19.933	0.051	0.051	0.000	0.000	0.000	0.000
66	A	64	ALA	0	0.066	0.022	23.304	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	65	GLN	0	0.019	0.000	25.376	0.007	0.007	0.000	0.000	0.000	0.000
68	A	66	ALA	0	-0.017	-0.003	24.665	0.005	0.005	0.000	0.000	0.000	0.000
69	A	67	ALA	0	0.050	0.030	23.894	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	68	LEU	0	0.015	0.005	25.644	0.002	0.002	0.000	0.000	0.000	0.000
71	A	69	ARG	1	0.957	0.967	29.240	0.129	0.129	0.000	0.000	0.000	0.000
72	A	70	CYS	0	-0.002	0.040	26.849	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	71	ALA	0	0.023	-0.003	28.318	0.001	0.001	0.000	0.000	0.000	0.000
74	A	72	LEU	0	-0.013	-0.008	29.808	0.007	0.007	0.000	0.000	0.000	0.000
75	A	73	GLU	-1	-0.927	-0.955	31.179	-0.186	-0.186	0.000	0.000	0.000	0.000
76	A	74	ILE	0	-0.031	-0.036	27.754	0.002	0.002	0.000	0.000	0.000	0.000
77	A	75	GLN	0	-0.050	-0.045	32.254	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	76	GLN	0	-0.010	-0.010	34.583	0.002	0.002	0.000	0.000	0.000	0.000
79	A	77	ALA	0	0.012	0.025	35.356	0.004	0.004	0.000	0.000	0.000	0.000
80	A	78	MET	0	-0.056	-0.033	33.877	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	79	GLN	0	-0.032	-0.009	37.018	0.005	0.005	0.000	0.000	0.000	0.000
82	A	80	GLN	0	0.018	0.010	40.256	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	81	ARG	1	0.792	0.852	37.435	0.134	0.134	0.000	0.000	0.000	0.000
84	A	82	GLU	-1	-0.733	-0.811	38.726	-0.087	-0.087	0.000	0.000	0.000	0.000
85	A	83	GLU	-1	-0.931	-0.972	41.761	-0.063	-0.063	0.000	0.000	0.000	0.000
86	A	84	ASP	-1	-0.920	-0.953	45.032	-0.063	-0.063	0.000	0.000	0.000	0.000
87	A	85	THR	0	-0.074	-0.020	42.946	0.001	0.001	0.000	0.000	0.000	0.000
88	A	86	PRO	0	0.032	0.017	45.830	0.003	0.003	0.000	0.000	0.000	0.000
89	A	87	ARG	1	1.017	0.987	44.554	0.022	0.022	0.000	0.000	0.000	0.000
90	A	88	LYS	1	0.891	0.941	43.537	0.024	0.024	0.000	0.000	0.000	0.000
91	A	89	GLU	-1	-0.916	-0.951	42.830	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	90	ARG	1	0.871	0.970	40.590	0.049	0.049	0.000	0.000	0.000	0.000
93	A	91	ILE	0	-0.051	-0.019	34.630	0.004	0.004	0.000	0.000	0.000	0.000
94	A	92	GLN	0	0.004	-0.007	35.705	0.002	0.002	0.000	0.000	0.000	0.000
95	A	93	TYR	0	0.026	-0.006	29.581	0.001	0.001	0.000	0.000	0.000	0.000
96	A	94	ARG	1	0.767	0.896	29.105	0.025	0.025	0.000	0.000	0.000	0.000
97	A	95	ILE	0	0.030	-0.001	26.949	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	96	GLY	0	0.006	0.026	26.718	0.014	0.014	0.000	0.000	0.000	0.000
99	A	97	ILE	0	-0.009	-0.004	24.678	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	98	ASN	0	-0.051	-0.022	21.791	0.017	0.017	0.000	0.000	0.000	0.000
101	A	99	ILE	0	0.025	0.001	21.478	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	100	GLY	0	-0.006	-0.018	19.789	0.036	0.036	0.000	0.000	0.000	0.000
103	A	101	ASP	-1	-0.891	-0.932	15.801	0.270	0.270	0.000	0.000	0.000	0.000
104	A	102	ILE	0	-0.125	-0.060	13.168	0.065	0.065	0.000	0.000	0.000	0.000
105	A	103	VAL	0	0.000	-0.018	7.883	-0.094	-0.094	0.000	0.000	0.000	0.000
106	A	104	LEU	0	-0.038	-0.014	8.729	-0.102	-0.102	0.000	0.000	0.000	0.000
107	A	105	GLU	-1	-0.934	-0.989	2.858	8.871	10.348	0.478	-0.669	-1.286	0.004
108	A	106	ASP	-1	-0.850	-0.909	1.960	-25.303	-23.158	5.629	-4.054	-3.720	-0.056
109	A	107	GLY	0	-0.056	-0.031	4.931	0.993	1.032	-0.001	-0.004	-0.033	0.000
110	A	108	ASP	-1	-0.772	-0.861	7.897	0.244	0.244	0.000	0.000	0.000	0.000
111	A	109	ILE	0	-0.039	-0.026	9.183	0.037	0.037	0.000	0.000	0.000	0.000
112	A	110	PHE	0	0.014	0.010	7.752	0.131	0.131	0.000	0.000	0.000	0.000
113	A	111	GLY	0	0.067	0.020	12.363	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	112	ASP	-1	-0.891	-0.947	15.220	0.412	0.412	0.000	0.000	0.000	0.000
115	A	113	ALA	0	-0.020	-0.015	18.652	-0.056	-0.056	0.000	0.000	0.000	0.000
116	A	114	VAL	0	0.067	0.044	14.915	-0.069	-0.069	0.000	0.000	0.000	0.000
117	A	115	ASN	0	-0.010	-0.008	18.379	-0.056	-0.056	0.000	0.000	0.000	0.000
118	A	116	VAL	0	-0.032	-0.023	20.510	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	117	ALA	0	0.020	0.019	21.316	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	118	ALA	0	0.041	0.014	21.451	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	119	ARG	1	0.901	0.959	23.448	-0.112	-0.112	0.000	0.000	0.000	0.000
122	A	120	LEU	0	-0.020	-0.014	26.203	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	121	GLU	-1	-0.761	-0.875	25.932	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	122	ALA	0	-0.043	-0.013	27.753	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	123	ILE	0	-0.116	-0.063	29.528	0.003	0.003	0.000	0.000	0.000	0.000
126	A	124	SER	0	0.010	0.005	31.319	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	125	GLU	-1	-0.916	-0.943	33.050	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	126	PRO	0	-0.023	-0.041	35.027	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	127	GLY	0	-0.044	-0.026	34.832	0.002	0.002	0.000	0.000	0.000	0.000
130	A	128	ALA	0	-0.007	0.018	35.188	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	129	ILE	0	-0.006	0.005	30.059	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	130	CYS	0	-0.034	0.015	30.859	0.012	0.012	0.000	0.000	0.000	0.000
133	A	131	VAL	0	0.003	-0.011	28.780	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	132	SER	0	0.015	-0.021	26.009	0.006	0.006	0.000	0.000	0.000	0.000
135	A	133	ASP	-1	-0.803	-0.901	28.922	0.065	0.065	0.000	0.000	0.000	0.000
136	A	134	ILE	0	0.012	0.007	25.200	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	135	VAL	0	-0.013	-0.001	26.019	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	136	HIS	0	0.035	0.030	28.388	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	137	GLN	0	-0.059	-0.030	30.965	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	138	ILE	0	-0.049	-0.022	25.975	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	139	THR	0	-0.069	-0.063	29.136	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	140	GLN	0	0.013	0.025	31.784	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	141	ASP	-1	-0.891	-0.937	35.212	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	142	ARG	1	0.758	0.869	31.607	0.044	0.044	0.000	0.000	0.000	0.000
145	A	143	VAL	0	-0.032	-0.011	33.563	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	144	SER	0	-0.012	-0.002	36.312	0.006	0.006	0.000	0.000	0.000	0.000
147	A	145	GLU	-1	-0.846	-0.914	37.483	-0.066	-0.066	0.000	0.000	0.000	0.000
148	A	146	PRO	0	0.019	0.017	38.605	0.004	0.004	0.000	0.000	0.000	0.000
149	A	147	PHE	0	0.005	-0.015	33.453	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	148	THR	0	-0.031	-0.015	38.502	0.003	0.003	0.000	0.000	0.000	0.000
151	A	149	ASP	-1	-0.826	-0.890	37.636	0.063	0.063	0.000	0.000	0.000	0.000
152	A	150	LEU	0	0.034	0.016	35.590	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	151	GLY	0	-0.024	0.005	37.488	0.005	0.005	0.000	0.000	0.000	0.000
154	A	152	LEU	0	-0.068	-0.044	33.913	0.005	0.005	0.000	0.000	0.000	0.000
155	A	153	GLN	0	0.078	0.044	30.871	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	154	LYS	1	0.844	0.917	28.644	-0.221	-0.221	0.000	0.000	0.000	0.000
157	A	155	VAL	0	0.051	0.015	24.779	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	156	LYS	1	0.982	0.987	23.634	-0.254	-0.254	0.000	0.000	0.000	0.000
159	A	157	ASN	0	-0.033	-0.035	21.916	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	158	ILE	0	0.086	0.077	21.991	0.035	0.035	0.000	0.000	0.000	0.000
161	A	159	THR	0	-0.038	-0.016	25.097	-0.033	-0.033	0.000	0.000	0.000	0.000
162	A	160	ARG	1	0.960	0.974	27.510	-0.276	-0.276	0.000	0.000	0.000	0.000
163	A	161	PRO	0	0.002	0.001	28.178	0.007	0.007	0.000	0.000	0.000	0.000
164	A	162	ILE	0	0.001	-0.002	26.165	0.004	0.004	0.000	0.000	0.000	0.000
165	A	163	ARG	1	0.846	0.909	30.137	-0.082	-0.082	0.000	0.000	0.000	0.000
166	A	164	VAL	0	-0.016	-0.015	30.588	0.000	0.000	0.000	0.000	0.000	0.000
167	A	165	TRP	0	-0.003	-0.006	32.739	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	166	GLN	0	0.016	-0.017	33.479	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	167	TRP	0	0.050	0.037	35.383	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	168	VAL	0	-0.012	-0.016	36.540	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	169	PRO	0	0.032	0.014	38.110	0.000	0.000	0.000	0.000	0.000	0.000
172	A	170	ASP	-1	-0.943	-0.973	40.627	-0.042	-0.042	0.000	0.000	0.000	0.000
173	A	171	ALA	0	-0.074	-0.023	42.820	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:ASN)