FMO DATABASE

FMODB ID: 7639K

Calculation Name: 2QKO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QKO

Chain ID: A

ChEMBL ID:

UniProt ID: Q0S912

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	-1695915.999309
FMO2-HF: Nuclear repulsion	1628642.93618
FMO2-HF: Total energy	-67273.063129
FMO2-MP2: Total energy	-67471.979003

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:5:PRO)

Summations of interaction energy for fragment #1(A:5:PRO)

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.
-11.281	-4.437	1.36	-3.106	-5.099	0.007

Interaction energy analysis for fragmet #1(A:5:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.020

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	7	ARG	1	0.941	0.960	2.650	-0.460	2.124	0.131	-1.158	-1.558	-0.002
4	A	8	ARG	1	0.939	0.987	2.851	-5.190	-2.922	0.267	-0.848	-1.686	0.004
5	A	9	ALA	0	0.034	0.014	4.810	-1.097	-0.910	-0.001	-0.032	-0.154	0.000
6	A	10	ALA	0	-0.004	-0.006	6.565	-0.074	-0.074	0.000	0.000	0.000	0.000
7	A	11	LEU	0	0.007	0.003	6.921	-0.092	-0.092	0.000	0.000	0.000	0.000
8	A	12	VAL	0	-0.015	-0.006	8.460	-0.147	-0.147	0.000	0.000	0.000	0.000
9	A	13	ASN	0	0.049	0.017	10.623	-0.122	-0.122	0.000	0.000	0.000	0.000
10	A	14	ALA	0	0.031	0.036	12.193	-0.054	-0.054	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.008	-0.004	13.309	-0.055	-0.055	0.000	0.000	0.000	0.000
12	A	16	ILE	0	-0.012	-0.010	13.754	-0.062	-0.062	0.000	0.000	0.000	0.000
13	A	17	GLU	-1	-0.791	-0.887	16.612	0.108	0.108	0.000	0.000	0.000	0.000
14	A	18	VAL	0	0.007	-0.003	17.864	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	19	LEU	0	-0.080	-0.038	17.645	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	20	ALA	0	-0.013	-0.009	20.883	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.753	0.868	20.708	-0.231	-0.231	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.901	-0.928	23.538	0.181	0.181	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.022	0.008	23.850	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	24	ALA	0	-0.067	-0.044	22.648	0.027	0.027	0.000	0.000	0.000	0.000
21	A	25	ARG	1	0.767	0.844	23.116	-0.157	-0.157	0.000	0.000	0.000	0.000
22	A	26	GLY	0	0.045	0.030	24.360	0.006	0.006	0.000	0.000	0.000	0.000
23	A	27	LEU	0	0.011	0.029	16.812	0.025	0.025	0.000	0.000	0.000	0.000
24	A	28	THR	0	-0.021	-0.018	19.688	0.013	0.013	0.000	0.000	0.000	0.000
25	A	29	PHE	0	0.053	0.017	14.603	0.010	0.010	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.965	0.979	16.850	-0.271	-0.271	0.000	0.000	0.000	0.000
27	A	31	ALA	0	0.059	0.021	19.037	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	32	VAL	0	0.011	0.008	13.158	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.815	-0.918	13.532	0.746	0.746	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.042	-0.014	15.492	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.843	-0.894	16.593	0.201	0.201	0.000	0.000	0.000	0.000
32	A	36	ALA	0	-0.016	0.007	11.832	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	37	ASN	0	-0.003	-0.016	10.913	0.008	0.008	0.000	0.000	0.000	0.000
34	A	38	VAL	0	-0.075	-0.040	9.061	-0.067	-0.067	0.000	0.000	0.000	0.000
35	A	39	PRO	0	0.079	0.038	12.287	0.114	0.114	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.899	0.954	14.513	-0.246	-0.246	0.000	0.000	0.000	0.000
37	A	41	GLY	0	0.024	0.010	14.366	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	42	THR	0	-0.059	-0.033	8.913	0.005	0.005	0.000	0.000	0.000	0.000
39	A	43	ALA	0	0.043	0.015	11.022	0.224	0.224	0.000	0.000	0.000	0.000
40	A	44	SER	0	-0.017	-0.009	11.832	0.114	0.114	0.000	0.000	0.000	0.000
41	A	45	ASN	0	-0.069	-0.035	10.492	-0.108	-0.108	0.000	0.000	0.000	0.000
42	A	46	TYR	0	-0.039	-0.023	2.488	-4.979	-3.174	0.963	-1.068	-1.701	0.005
43	A	47	PHE	0	-0.020	-0.006	8.799	0.319	0.319	0.000	0.000	0.000	0.000
44	A	48	PRO	0	0.010	0.025	11.387	-0.164	-0.164	0.000	0.000	0.000	0.000
45	A	49	SER	0	0.041	0.009	14.435	-0.102	-0.102	0.000	0.000	0.000	0.000
46	A	50	ARG	1	0.908	0.946	15.925	-0.281	-0.281	0.000	0.000	0.000	0.000
47	A	51	ASP	-1	-0.867	-0.937	17.723	0.359	0.359	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.866	-0.936	12.368	1.031	1.031	0.000	0.000	0.000	0.000
49	A	53	LEU	0	-0.015	-0.002	12.656	0.074	0.074	0.000	0.000	0.000	0.000
50	A	54	PHE	0	-0.042	-0.039	13.794	0.001	0.001	0.000	0.000	0.000	0.000
51	A	55	ASP	-1	-0.807	-0.877	14.402	0.394	0.394	0.000	0.000	0.000	0.000
52	A	56	GLN	0	0.036	0.029	7.576	0.191	0.191	0.000	0.000	0.000	0.000
53	A	57	VAL	0	0.012	-0.006	11.678	-0.083	-0.083	0.000	0.000	0.000	0.000
54	A	58	GLY	0	0.019	0.010	13.585	-0.089	-0.089	0.000	0.000	0.000	0.000
55	A	59	LYS	1	0.858	0.918	12.286	-0.250	-0.250	0.000	0.000	0.000	0.000
56	A	60	ARG	1	0.779	0.850	6.960	-0.174	-0.174	0.000	0.000	0.000	0.000
57	A	61	ILE	0	-0.021	0.001	12.472	-0.074	-0.074	0.000	0.000	0.000	0.000
58	A	62	HIS	0	0.015	-0.014	15.744	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	63	GLU	-1	-0.819	-0.853	11.033	-0.078	-0.078	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.749	0.858	15.142	-0.156	-0.156	0.000	0.000	0.000	0.000
61	A	65	LEU	0	-0.017	0.012	16.815	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	81	ASN	0	0.024	-0.006	37.852	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	82	LEU	0	0.022	0.008	38.390	0.000	0.000	0.000	0.000	0.000	0.000
64	A	83	GLU	-1	-0.896	-0.959	39.505	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	84	LEU	0	0.038	0.033	33.828	0.000	0.000	0.000	0.000	0.000	0.000
66	A	85	ALA	0	0.000	-0.001	34.487	0.000	0.000	0.000	0.000	0.000	0.000
67	A	86	ILE	0	-0.017	-0.010	34.815	0.003	0.003	0.000	0.000	0.000	0.000
68	A	87	GLU	-1	-0.886	-0.941	35.801	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	88	TYR	0	-0.058	-0.024	26.614	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	89	MET	0	-0.005	-0.005	31.064	0.003	0.003	0.000	0.000	0.000	0.000
71	A	90	GLN	0	-0.007	-0.023	32.566	0.002	0.002	0.000	0.000	0.000	0.000
72	A	91	GLY	0	0.024	0.025	31.763	0.002	0.002	0.000	0.000	0.000	0.000
73	A	92	LEU	0	-0.085	-0.050	25.730	0.000	0.000	0.000	0.000	0.000	0.000
74	A	93	PHE	0	-0.017	-0.015	28.522	0.007	0.007	0.000	0.000	0.000	0.000
75	A	94	GLY	0	0.067	0.041	31.131	0.004	0.004	0.000	0.000	0.000	0.000
76	A	95	ARG	1	0.751	0.856	21.806	0.032	0.032	0.000	0.000	0.000	0.000
77	A	96	ILE	0	0.025	0.034	25.994	0.005	0.005	0.000	0.000	0.000	0.000
78	A	97	THR	0	0.027	-0.006	26.735	0.011	0.011	0.000	0.000	0.000	0.000
79	A	98	ARG	1	0.910	0.974	22.517	0.034	0.034	0.000	0.000	0.000	0.000
80	A	99	ASP	-1	-0.845	-0.905	22.177	0.004	0.004	0.000	0.000	0.000	0.000
81	A	100	ARG	1	0.942	0.978	23.130	-0.056	-0.056	0.000	0.000	0.000	0.000
82	A	101	THR	0	0.000	-0.008	19.880	0.003	0.003	0.000	0.000	0.000	0.000
83	A	102	GLY	0	0.029	0.015	19.446	0.025	0.025	0.000	0.000	0.000	0.000
84	A	103	TYR	0	0.074	0.015	20.319	0.018	0.018	0.000	0.000	0.000	0.000
85	A	104	LEU	0	0.023	0.013	23.533	0.007	0.007	0.000	0.000	0.000	0.000
86	A	105	ALA	0	0.009	0.012	19.315	0.011	0.011	0.000	0.000	0.000	0.000
87	A	106	LEU	0	-0.009	0.009	20.725	0.020	0.020	0.000	0.000	0.000	0.000
88	A	107	GLN	0	0.014	0.000	21.837	0.006	0.006	0.000	0.000	0.000	0.000
89	A	108	GLU	-1	-0.716	-0.831	23.124	0.187	0.187	0.000	0.000	0.000	0.000
90	A	109	LEU	0	-0.022	-0.015	17.556	0.011	0.011	0.000	0.000	0.000	0.000
91	A	110	ARG	1	0.904	0.956	22.093	-0.101	-0.101	0.000	0.000	0.000	0.000
92	A	111	LEU	0	0.005	0.002	25.060	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	112	GLU	-1	-0.810	-0.892	22.468	0.246	0.246	0.000	0.000	0.000	0.000
94	A	113	ALA	0	0.017	0.021	23.408	0.006	0.006	0.000	0.000	0.000	0.000
95	A	114	VAL	0	-0.025	-0.003	24.648	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	115	ARG	1	0.847	0.911	26.679	-0.193	-0.193	0.000	0.000	0.000	0.000
97	A	116	ARG	1	0.802	0.892	21.287	-0.313	-0.313	0.000	0.000	0.000	0.000
98	A	117	PRO	0	0.006	-0.014	23.626	0.004	0.004	0.000	0.000	0.000	0.000
99	A	118	GLU	-1	-0.875	-0.931	18.852	0.258	0.258	0.000	0.000	0.000	0.000
100	A	119	LEU	0	0.037	0.030	18.439	0.003	0.003	0.000	0.000	0.000	0.000
101	A	120	ARG	1	0.859	0.922	20.311	-0.176	-0.176	0.000	0.000	0.000	0.000
102	A	121	THR	0	-0.012	0.015	21.300	-0.031	-0.031	0.000	0.000	0.000	0.000
103	A	122	THR	0	-0.034	-0.036	15.702	-0.047	-0.047	0.000	0.000	0.000	0.000
104	A	123	LEU	0	-0.004	-0.004	18.853	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	124	THR	0	-0.041	-0.037	20.344	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	125	ARG	1	0.925	0.982	19.547	-0.183	-0.183	0.000	0.000	0.000	0.000
107	A	126	THR	0	0.057	0.031	17.141	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	127	ILE	0	0.011	0.018	19.410	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	128	SER	0	-0.027	-0.024	22.657	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	129	GLU	-1	-0.952	-0.968	19.051	0.053	0.053	0.000	0.000	0.000	0.000
111	A	130	ASN	0	-0.026	-0.018	20.763	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	131	LEU	0	0.037	0.031	22.669	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	132	LYS	1	0.911	0.946	24.962	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	133	ARG	1	0.863	0.918	19.215	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	134	ASP	-1	-0.824	-0.903	25.775	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	135	ILE	0	-0.063	-0.033	27.845	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	136	GLY	0	-0.012	-0.010	29.481	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	137	PHE	0	0.032	0.014	27.844	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	138	HIS	0	-0.010	-0.024	29.882	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	139	LEU	0	-0.067	-0.027	33.070	0.000	0.000	0.000	0.000	0.000	0.000
121	A	140	ASP	-1	-0.915	-0.952	31.510	-0.039	-0.039	0.000	0.000	0.000	0.000
122	A	141	SER	0	-0.107	-0.057	33.157	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	142	GLY	0	-0.025	-0.010	34.730	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	143	LEU	0	-0.067	-0.022	34.801	0.002	0.002	0.000	0.000	0.000	0.000
125	A	144	PRO	0	0.015	0.017	38.587	0.001	0.001	0.000	0.000	0.000	0.000
126	A	145	GLY	0	0.069	0.029	39.310	0.000	0.000	0.000	0.000	0.000	0.000
127	A	146	ASP	-1	-0.776	-0.876	38.966	0.006	0.006	0.000	0.000	0.000	0.000
128	A	147	ARG	1	0.939	0.955	32.693	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	148	SER	0	-0.049	-0.048	35.611	0.004	0.004	0.000	0.000	0.000	0.000
130	A	149	THR	0	0.006	0.008	36.687	0.002	0.002	0.000	0.000	0.000	0.000
131	A	150	VAL	0	0.039	0.021	31.110	0.002	0.002	0.000	0.000	0.000	0.000
132	A	151	LEU	0	-0.047	-0.018	32.135	0.004	0.004	0.000	0.000	0.000	0.000
133	A	152	MET	0	0.002	0.017	33.961	0.004	0.004	0.000	0.000	0.000	0.000
134	A	153	LEU	0	0.032	0.013	33.583	0.003	0.003	0.000	0.000	0.000	0.000
135	A	154	TYR	0	0.011	0.004	26.130	0.006	0.006	0.000	0.000	0.000	0.000
136	A	155	LEU	0	-0.043	-0.028	30.940	0.007	0.007	0.000	0.000	0.000	0.000
137	A	156	ALA	0	0.007	0.011	33.170	0.004	0.004	0.000	0.000	0.000	0.000
138	A	157	MET	0	0.049	0.024	31.107	0.002	0.002	0.000	0.000	0.000	0.000
139	A	158	ASN	0	-0.083	-0.055	27.601	0.013	0.013	0.000	0.000	0.000	0.000
140	A	159	ALA	0	-0.007	-0.007	30.289	0.006	0.006	0.000	0.000	0.000	0.000
141	A	160	LEU	0	0.015	0.021	33.266	0.002	0.002	0.000	0.000	0.000	0.000
142	A	161	ILE	0	0.012	-0.009	27.395	0.001	0.001	0.000	0.000	0.000	0.000
143	A	162	VAL	0	0.001	-0.015	28.849	0.005	0.005	0.000	0.000	0.000	0.000
144	A	163	GLU	-1	-0.871	-0.922	30.983	0.055	0.055	0.000	0.000	0.000	0.000
145	A	164	HIS	0	0.023	0.016	31.873	0.001	0.001	0.000	0.000	0.000	0.000
146	A	165	LEU	0	-0.075	-0.044	27.035	0.002	0.002	0.000	0.000	0.000	0.000
147	A	166	THR	0	-0.096	-0.065	30.844	0.006	0.006	0.000	0.000	0.000	0.000
148	A	167	LEU	0	-0.023	-0.004	32.994	0.001	0.001	0.000	0.000	0.000	0.000
149	A	168	PRO	0	0.054	0.030	34.801	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	169	GLY	0	-0.006	-0.002	37.129	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	170	VAL	0	-0.046	-0.016	39.456	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	171	LEU	0	-0.024	-0.026	36.804	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	172	GLU	-1	-0.932	-0.943	40.890	0.023	0.023	0.000	0.000	0.000	0.000
154	A	173	GLY	0	-0.030	-0.010	42.542	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	174	VAL	0	-0.078	-0.046	41.705	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	175	ASP	-1	-0.790	-0.883	42.351	0.003	0.003	0.000	0.000	0.000	0.000
157	A	176	THR	0	0.014	-0.017	37.741	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	177	GLU	-1	-0.909	-0.938	38.807	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	178	ARG	1	0.935	0.959	39.998	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	179	LEU	0	-0.037	-0.006	39.465	0.000	0.000	0.000	0.000	0.000	0.000
161	A	180	VAL	0	0.003	-0.010	35.629	0.001	0.001	0.000	0.000	0.000	0.000
162	A	181	ALA	0	0.046	0.027	38.621	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	182	ASP	-1	-0.824	-0.894	41.020	0.004	0.004	0.000	0.000	0.000	0.000
164	A	183	LEU	0	-0.066	-0.032	36.260	0.000	0.000	0.000	0.000	0.000	0.000
165	A	184	VAL	0	0.019	0.004	36.353	0.001	0.001	0.000	0.000	0.000	0.000
166	A	185	THR	0	-0.028	-0.032	39.124	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	186	ARG	1	0.784	0.876	42.741	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	187	ALA	0	-0.015	0.001	38.664	0.001	0.001	0.000	0.000	0.000	0.000
169	A	188	VAL	0	-0.005	0.004	38.940	0.000	0.000	0.000	0.000	0.000	0.000
170	A	189	ALA	0	-0.028	0.005	41.168	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	190	THR	0	-0.011	-0.016	42.857	0.001	0.001	0.000	0.000	0.000	0.000
172	A	191	PRO	0	-0.035	-0.005	45.510	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	192	ASP	-1	-0.888	-0.935	47.669	0.005	0.005	0.000	0.000	0.000	0.000
174	A	193	ALA	0	-0.083	-0.045	47.224	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:PRO)