FMO DATABASE

FMODB ID: ZYQQN

Calculation Name: 5J09-J-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J09

Chain ID: J

ChEMBL ID:

UniProt ID: A0A023

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptAll
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	176
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1857544.870762
FMO2-HF: Nuclear repulsion	1788048.505524
FMO2-HF: Total energy	-69496.365237
FMO2-MP2: Total energy	-69703.912327

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(J:46:ARG)

Summations of interaction energy for fragment #1(J:46:ARG)

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.
102.878	110.667	15.405	-8.515	-14.679	-0.076

Interaction energy analysis for fragmet #1(J:46:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.956 / q_NPA : 0.978

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	J	48	TYR	0	0.006	0.005	1.837	-45.519	-41.269	14.857	-7.206	-11.901	-0.066
4	J	49	THR	0	-0.061	-0.064	3.978	9.480	9.648	0.000	-0.037	-0.131	0.000
5	J	50	LEU	0	0.062	0.050	6.864	-0.904	-0.904	0.000	0.000	0.000	0.000
6	J	51	ARG	1	0.933	0.973	9.870	20.762	20.762	0.000	0.000	0.000	0.000
7	J	52	LEU	0	0.052	0.041	12.719	0.916	0.916	0.000	0.000	0.000	0.000
8	J	53	THR	0	-0.057	-0.061	15.715	0.235	0.235	0.000	0.000	0.000	0.000
9	J	54	ARG	1	0.925	0.982	19.274	12.625	12.625	0.000	0.000	0.000	0.000
10	J	55	GLN	0	0.028	-0.007	22.959	-0.395	-0.395	0.000	0.000	0.000	0.000
11	J	56	PHE	0	0.011	0.007	26.454	-0.012	-0.012	0.000	0.000	0.000	0.000
12	J	57	GLN	0	0.033	0.022	30.043	0.038	0.038	0.000	0.000	0.000	0.000
13	J	58	PHE	0	-0.016	-0.014	33.083	-0.117	-0.117	0.000	0.000	0.000	0.000
14	J	59	LYS	1	0.932	0.958	34.940	7.608	7.608	0.000	0.000	0.000	0.000
15	J	60	ILE	0	-0.024	0.014	37.646	-0.066	-0.066	0.000	0.000	0.000	0.000
16	J	61	ASN	0	0.011	-0.015	40.898	0.058	0.058	0.000	0.000	0.000	0.000
17	J	62	LYS	1	0.878	0.944	44.296	6.179	6.179	0.000	0.000	0.000	0.000
18	J	63	GLN	0	0.030	0.013	47.454	0.008	0.008	0.000	0.000	0.000	0.000
19	J	64	THR	0	-0.050	-0.031	49.592	0.067	0.067	0.000	0.000	0.000	0.000
20	J	65	THR	0	0.024	-0.002	50.604	0.140	0.140	0.000	0.000	0.000	0.000
21	J	66	SER	0	0.001	-0.016	52.791	-0.035	-0.035	0.000	0.000	0.000	0.000
22	J	67	VAL	0	0.010	0.009	53.725	-0.030	-0.030	0.000	0.000	0.000	0.000
23	J	68	GLY	0	0.031	0.030	53.563	0.114	0.114	0.000	0.000	0.000	0.000
24	J	69	ASN	0	-0.071	-0.026	54.184	0.054	0.054	0.000	0.000	0.000	0.000
25	J	70	LEU	0	-0.010	-0.001	47.207	-0.108	-0.108	0.000	0.000	0.000	0.000
26	J	71	ILE	0	-0.003	0.011	47.995	0.031	0.031	0.000	0.000	0.000	0.000
27	J	72	PHE	0	-0.029	-0.025	42.736	-0.142	-0.142	0.000	0.000	0.000	0.000
28	J	73	ASN	0	0.017	0.014	41.887	0.052	0.052	0.000	0.000	0.000	0.000
29	J	74	ALA	0	-0.026	-0.022	37.326	-0.126	-0.126	0.000	0.000	0.000	0.000
30	J	75	ASP	-1	-0.760	-0.860	34.867	-8.717	-8.717	0.000	0.000	0.000	0.000
31	J	76	TYR	0	-0.045	-0.024	30.846	-0.296	-0.296	0.000	0.000	0.000	0.000
32	J	77	ILE	0	-0.007	-0.002	26.013	-0.041	-0.041	0.000	0.000	0.000	0.000
33	J	78	THR	0	-0.001	0.000	26.323	-0.227	-0.227	0.000	0.000	0.000	0.000
34	J	79	PHE	0	-0.039	-0.027	21.320	-0.073	-0.073	0.000	0.000	0.000	0.000
35	J	80	ALA	0	0.030	0.028	21.288	0.084	0.084	0.000	0.000	0.000	0.000
36	J	81	LEU	0	0.014	0.006	15.150	-0.106	-0.106	0.000	0.000	0.000	0.000
37	J	82	ASP	-1	-0.722	-0.876	18.773	-14.327	-14.327	0.000	0.000	0.000	0.000
38	J	83	ASP	-1	-0.811	-0.863	21.530	-12.437	-12.437	0.000	0.000	0.000	0.000
39	J	84	PHE	0	-0.090	-0.066	18.562	0.403	0.403	0.000	0.000	0.000	0.000
40	J	85	LEU	0	-0.012	-0.001	15.980	-0.544	-0.544	0.000	0.000	0.000	0.000
41	J	86	GLN	0	0.002	0.018	19.527	-0.094	-0.094	0.000	0.000	0.000	0.000
42	J	87	ALA	0	-0.001	0.004	20.483	0.398	0.398	0.000	0.000	0.000	0.000
43	J	88	VAL	0	-0.043	-0.025	14.692	-0.701	-0.701	0.000	0.000	0.000	0.000
44	J	89	PRO	0	0.058	0.044	15.967	0.514	0.514	0.000	0.000	0.000	0.000
45	J	90	ASN	0	0.037	0.002	16.345	-1.791	-1.791	0.000	0.000	0.000	0.000
46	J	91	PRO	0	0.042	0.004	12.084	-0.126	-0.126	0.000	0.000	0.000	0.000
47	J	92	HIS	0	0.040	0.032	12.740	-1.487	-1.487	0.000	0.000	0.000	0.000
48	J	93	THR	0	-0.047	-0.026	14.814	0.124	0.124	0.000	0.000	0.000	0.000
49	J	94	LEU	0	-0.017	0.005	9.483	-0.649	-0.649	0.000	0.000	0.000	0.000
50	J	95	ASN	0	0.010	0.003	9.461	1.606	1.606	0.000	0.000	0.000	0.000
51	J	96	PHE	0	-0.091	-0.048	5.206	-2.244	-2.244	0.000	0.000	0.000	0.000
52	J	97	GLU	-1	-0.824	-0.899	9.450	-17.951	-17.951	0.000	0.000	0.000	0.000
53	J	98	ASP	-1	-0.856	-0.908	9.905	-19.873	-19.873	0.000	0.000	0.000	0.000
54	J	99	TYR	0	-0.041	-0.053	10.348	-2.698	-2.698	0.000	0.000	0.000	0.000
55	J	100	ARG	1	0.895	0.937	9.976	23.948	23.948	0.000	0.000	0.000	0.000
56	J	101	ILE	0	0.001	0.014	12.878	-1.420	-1.420	0.000	0.000	0.000	0.000
57	J	102	LYS	1	0.913	0.982	11.496	21.796	21.796	0.000	0.000	0.000	0.000
58	J	103	LEU	0	-0.059	-0.045	13.992	0.921	0.921	0.000	0.000	0.000	0.000
59	J	104	ALA	0	0.021	0.021	16.218	-0.661	-0.661	0.000	0.000	0.000	0.000
60	J	105	LYS	1	0.882	0.935	18.639	15.518	15.518	0.000	0.000	0.000	0.000
61	J	106	MET	0	0.024	0.036	21.282	-0.189	-0.189	0.000	0.000	0.000	0.000
62	J	107	GLU	-1	-0.826	-0.897	24.721	-11.682	-11.682	0.000	0.000	0.000	0.000
63	J	108	MET	0	-0.018	0.021	26.786	-0.105	-0.105	0.000	0.000	0.000	0.000
64	J	109	ARG	1	0.830	0.901	28.755	10.170	10.170	0.000	0.000	0.000	0.000
65	J	110	PRO	0	0.072	0.043	32.711	-0.064	-0.064	0.000	0.000	0.000	0.000
66	J	111	THR	0	-0.010	-0.015	35.472	-0.098	-0.098	0.000	0.000	0.000	0.000
67	J	112	GLY	0	-0.002	-0.006	37.465	0.150	0.150	0.000	0.000	0.000	0.000
68	J	113	GLY	0	0.018	0.016	40.547	0.172	0.172	0.000	0.000	0.000	0.000
69	J	114	HIS	0	-0.068	-0.028	40.693	0.116	0.116	0.000	0.000	0.000	0.000
70	J	115	TYR	0	0.040	0.023	40.961	-0.202	-0.202	0.000	0.000	0.000	0.000
71	J	116	THR	0	-0.007	-0.015	37.395	0.091	0.091	0.000	0.000	0.000	0.000
72	J	117	VAL	0	0.001	-0.003	40.543	-0.062	-0.062	0.000	0.000	0.000	0.000
73	J	118	GLN	0	0.013	0.024	43.732	0.151	0.151	0.000	0.000	0.000	0.000
74	J	119	SER	0	-0.007	-0.008	43.713	-0.216	-0.216	0.000	0.000	0.000	0.000
75	J	120	ASP	-1	-0.795	-0.891	43.008	-6.955	-6.955	0.000	0.000	0.000	0.000
76	J	121	GLY	0	0.035	0.018	43.939	-0.057	-0.057	0.000	0.000	0.000	0.000
77	J	122	PHE	0	-0.055	-0.055	39.962	-0.204	-0.204	0.000	0.000	0.000	0.000
78	J	123	GLY	0	0.087	0.057	39.041	0.188	0.188	0.000	0.000	0.000	0.000
79	J	124	HIS	0	-0.081	-0.057	36.066	-0.157	-0.157	0.000	0.000	0.000	0.000
80	J	125	THR	0	0.007	0.015	30.831	-0.230	-0.230	0.000	0.000	0.000	0.000
81	J	126	ALA	0	0.046	0.016	31.348	0.041	0.041	0.000	0.000	0.000	0.000
82	J	127	VAL	0	-0.037	-0.031	25.198	-0.277	-0.277	0.000	0.000	0.000	0.000
83	J	128	ILE	0	0.011	0.015	28.431	0.127	0.127	0.000	0.000	0.000	0.000
84	J	129	GLN	0	-0.081	-0.051	22.964	0.083	0.083	0.000	0.000	0.000	0.000
85	J	130	ASP	-1	-0.769	-0.864	26.497	-9.848	-9.848	0.000	0.000	0.000	0.000
86	J	131	SER	0	0.074	0.024	29.132	0.018	0.018	0.000	0.000	0.000	0.000
87	J	132	ARG	1	0.894	0.940	31.541	9.449	9.449	0.000	0.000	0.000	0.000
88	J	133	ILE	0	-0.042	-0.018	29.535	0.185	0.185	0.000	0.000	0.000	0.000
89	J	134	THR	0	-0.010	-0.028	33.297	0.195	0.195	0.000	0.000	0.000	0.000
90	J	135	ARG	1	0.915	0.973	35.137	8.012	8.012	0.000	0.000	0.000	0.000
91	J	136	PHE	0	-0.041	-0.030	35.500	0.208	0.208	0.000	0.000	0.000	0.000
92	J	137	LYS	1	0.832	0.908	35.445	8.674	8.674	0.000	0.000	0.000	0.000
93	J	138	THR	0	-0.036	-0.020	38.184	0.030	0.030	0.000	0.000	0.000	0.000
94	J	139	THR	0	-0.011	-0.007	41.761	0.034	0.034	0.000	0.000	0.000	0.000
95	J	140	ALA	0	-0.012	-0.003	44.374	0.158	0.158	0.000	0.000	0.000	0.000
96	J	141	ASP	-1	-0.790	-0.861	45.893	-6.693	-6.693	0.000	0.000	0.000	0.000
97	J	142	GLN	0	-0.029	-0.021	43.539	-0.086	-0.086	0.000	0.000	0.000	0.000
98	J	143	THR	0	0.063	0.011	47.471	-0.042	-0.042	0.000	0.000	0.000	0.000
99	J	144	GLN	0	-0.007	0.008	46.020	0.112	0.112	0.000	0.000	0.000	0.000
100	J	145	ASP	-1	-0.734	-0.828	39.927	-8.048	-8.048	0.000	0.000	0.000	0.000
101	J	146	PRO	0	0.000	0.000	39.664	-0.041	-0.041	0.000	0.000	0.000	0.000
102	J	147	LEU	0	-0.046	-0.041	34.591	-0.174	-0.174	0.000	0.000	0.000	0.000
103	J	148	ALA	0	-0.038	-0.012	37.064	-0.192	-0.192	0.000	0.000	0.000	0.000
104	J	149	PRO	0	0.007	0.003	38.995	-0.063	-0.063	0.000	0.000	0.000	0.000
105	J	150	PHE	0	-0.042	-0.016	33.679	-0.070	-0.070	0.000	0.000	0.000	0.000
106	J	151	ASP	-1	-0.827	-0.912	31.095	-9.687	-9.687	0.000	0.000	0.000	0.000
107	J	152	GLY	0	-0.046	-0.023	30.579	-0.236	-0.236	0.000	0.000	0.000	0.000
108	J	153	ALA	0	0.032	0.038	31.373	-0.300	-0.300	0.000	0.000	0.000	0.000
109	J	154	LYS	1	0.855	0.915	28.710	10.151	10.151	0.000	0.000	0.000	0.000
110	J	155	LYS	1	0.967	0.995	33.596	7.884	7.884	0.000	0.000	0.000	0.000
111	J	156	TRP	0	-0.083	-0.022	33.898	-0.313	-0.313	0.000	0.000	0.000	0.000
112	J	157	PHE	0	0.056	0.010	35.888	0.183	0.183	0.000	0.000	0.000	0.000
113	J	158	VAL	0	0.078	0.043	37.604	-0.220	-0.220	0.000	0.000	0.000	0.000
114	J	159	SER	0	-0.011	0.005	38.487	-0.239	-0.239	0.000	0.000	0.000	0.000
115	J	160	ARG	1	0.944	0.969	36.178	7.774	7.774	0.000	0.000	0.000	0.000
116	J	161	GLY	0	0.001	0.014	33.611	-0.287	-0.287	0.000	0.000	0.000	0.000
117	J	162	PHE	0	-0.031	-0.024	28.753	-0.044	-0.044	0.000	0.000	0.000	0.000
118	J	163	LYS	1	0.853	0.900	23.687	11.850	11.850	0.000	0.000	0.000	0.000
119	J	164	ARG	1	0.812	0.906	25.667	10.758	10.758	0.000	0.000	0.000	0.000
120	J	165	LEU	0	0.009	0.005	19.329	-0.348	-0.348	0.000	0.000	0.000	0.000
121	J	166	LEU	0	-0.012	-0.003	21.119	0.556	0.556	0.000	0.000	0.000	0.000
122	J	167	ARG	1	0.961	0.970	18.256	13.432	13.432	0.000	0.000	0.000	0.000
123	J	168	PRO	0	0.010	0.025	19.259	0.430	0.430	0.000	0.000	0.000	0.000
124	J	169	LYS	1	0.948	0.968	18.558	13.773	13.773	0.000	0.000	0.000	0.000
125	J	170	PRO	0	0.008	0.011	19.150	0.761	0.761	0.000	0.000	0.000	0.000
126	J	189	ASN	0	0.129	0.050	13.271	0.394	0.394	0.000	0.000	0.000	0.000
127	J	190	SER	0	0.012	-0.005	16.182	-0.093	-0.093	0.000	0.000	0.000	0.000
128	J	191	ALA	0	0.008	0.007	17.214	-0.325	-0.325	0.000	0.000	0.000	0.000
129	J	192	ARG	1	0.926	0.971	15.809	14.161	14.161	0.000	0.000	0.000	0.000
130	J	193	THR	0	-0.057	-0.039	13.204	-0.554	-0.554	0.000	0.000	0.000	0.000
131	J	194	GLY	0	0.009	-0.005	14.109	-1.099	-1.099	0.000	0.000	0.000	0.000
132	J	195	TRP	0	-0.054	-0.020	7.684	-0.841	-0.841	0.000	0.000	0.000	0.000
133	J	196	ILE	0	0.005	0.012	13.043	1.324	1.324	0.000	0.000	0.000	0.000
134	J	197	PRO	0	0.083	0.043	14.265	-1.078	-1.078	0.000	0.000	0.000	0.000
135	J	198	LEU	0	-0.013	-0.009	12.017	0.772	0.772	0.000	0.000	0.000	0.000
136	J	199	GLN	0	0.035	0.018	15.977	1.450	1.450	0.000	0.000	0.000	0.000
137	J	200	GLY	0	-0.008	0.002	19.412	0.611	0.611	0.000	0.000	0.000	0.000
138	J	201	GLY	0	0.055	0.033	21.250	0.664	0.664	0.000	0.000	0.000	0.000
139	J	202	PRO	0	0.021	0.008	23.752	-0.420	-0.420	0.000	0.000	0.000	0.000
140	J	203	ASN	0	-0.033	-0.037	25.270	0.398	0.398	0.000	0.000	0.000	0.000
141	J	204	SER	0	0.035	0.015	22.181	0.103	0.103	0.000	0.000	0.000	0.000
142	J	205	ALA	0	0.006	0.024	22.838	-0.153	-0.153	0.000	0.000	0.000	0.000
143	J	206	GLY	0	0.041	0.021	19.597	0.100	0.100	0.000	0.000	0.000	0.000
144	J	207	THR	0	-0.059	-0.050	17.295	-0.430	-0.430	0.000	0.000	0.000	0.000
145	J	208	LYS	1	0.899	0.954	19.784	11.529	11.529	0.000	0.000	0.000	0.000
146	J	209	VAL	0	-0.006	0.013	21.003	0.575	0.575	0.000	0.000	0.000	0.000
147	J	210	ARG	1	0.801	0.885	22.511	11.588	11.588	0.000	0.000	0.000	0.000
148	J	211	HIS	0	-0.037	-0.018	19.053	-0.575	-0.575	0.000	0.000	0.000	0.000
149	J	212	TYR	0	0.047	0.012	23.534	0.181	0.181	0.000	0.000	0.000	0.000
150	J	213	GLY	0	0.101	0.018	24.791	-0.391	-0.391	0.000	0.000	0.000	0.000
151	J	214	ILE	0	-0.102	-0.033	26.272	-0.111	-0.111	0.000	0.000	0.000	0.000
152	J	215	ALA	0	0.047	0.030	28.191	0.065	0.065	0.000	0.000	0.000	0.000
153	J	216	PHE	0	-0.011	-0.027	31.816	-0.164	-0.164	0.000	0.000	0.000	0.000
154	J	217	SER	0	0.055	-0.005	34.088	0.030	0.030	0.000	0.000	0.000	0.000
155	J	218	PHE	0	-0.033	-0.028	37.370	-0.186	-0.186	0.000	0.000	0.000	0.000
156	J	219	PRO	0	0.041	0.036	40.362	0.066	0.066	0.000	0.000	0.000	0.000
157	J	220	GLN	0	0.000	-0.017	43.378	-0.192	-0.192	0.000	0.000	0.000	0.000
158	J	221	PRO	0	0.005	0.018	43.264	0.125	0.125	0.000	0.000	0.000	0.000
159	J	222	GLU	-1	-0.832	-0.923	46.102	-5.995	-5.995	0.000	0.000	0.000	0.000
160	J	223	GLN	0	-0.003	-0.004	47.337	0.086	0.086	0.000	0.000	0.000	0.000
161	J	224	THR	0	-0.012	-0.010	43.426	-0.114	-0.114	0.000	0.000	0.000	0.000
162	J	225	ILE	0	0.036	0.053	39.403	-0.060	-0.060	0.000	0.000	0.000	0.000
163	J	226	THR	0	-0.014	-0.018	37.785	-0.073	-0.073	0.000	0.000	0.000	0.000
164	J	227	TYR	0	-0.014	-0.036	33.910	-0.031	-0.031	0.000	0.000	0.000	0.000
165	J	228	VAL	0	0.018	0.015	29.540	-0.039	-0.039	0.000	0.000	0.000	0.000
166	J	229	THR	0	0.008	-0.004	27.789	0.015	0.015	0.000	0.000	0.000	0.000
167	J	230	LYS	1	0.930	0.966	22.441	12.714	12.714	0.000	0.000	0.000	0.000
168	J	231	LEU	0	0.019	0.028	22.508	-0.007	-0.007	0.000	0.000	0.000	0.000
169	J	232	THR	0	-0.084	-0.053	16.553	-0.133	-0.133	0.000	0.000	0.000	0.000
170	J	233	LEU	0	0.011	0.015	15.933	0.281	0.281	0.000	0.000	0.000	0.000
171	J	234	TYR	0	0.002	-0.012	12.248	-0.098	-0.098	0.000	0.000	0.000	0.000
172	J	235	VAL	0	0.018	0.011	12.046	0.045	0.045	0.000	0.000	0.000	0.000
173	J	236	GLN	0	0.018	0.011	8.181	-0.478	-0.478	0.000	0.000	0.000	0.000
174	J	237	PHE	0	0.059	0.023	7.249	3.561	3.561	0.000	0.000	0.000	0.000
175	J	238	ARG	1	0.821	0.885	4.552	18.314	18.439	-0.001	-0.045	-0.078	0.000
176	J	239	GLN	0	0.110	0.076	2.457	-10.883	-7.637	0.549	-1.227	-2.569	-0.010

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Interactive mode: IFIE and PIEDA for fragment #1(J:46:ARG)