FMO DATABASE

FMODB ID: 66QQZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1857768.809795
FMO2-HF: Nuclear repulsion	1788272.72134
FMO2-HF: Total energy	-69496.088455
FMO2-MP2: Total energy	-69703.66122

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.
122.353	131.493	6.589	-4.859	-10.872	-0.035

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 : 0.976 / q_NPA : 0.995

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	-0.027	-0.023	2.556	-24.489	-17.821	6.294	-4.076	-8.887	-0.030
4	J	49	THR	0	-0.020	-0.029	4.517	9.106	9.231	-0.001	-0.013	-0.111	0.000
5	J	50	LEU	0	0.043	0.033	7.490	-1.021	-1.021	0.000	0.000	0.000	0.000
6	J	51	ARG	1	0.923	0.964	10.189	20.311	20.311	0.000	0.000	0.000	0.000
7	J	52	LEU	0	0.036	0.029	13.164	0.331	0.331	0.000	0.000	0.000	0.000
8	J	53	THR	0	-0.085	-0.075	16.450	0.362	0.362	0.000	0.000	0.000	0.000
9	J	54	ARG	1	0.958	1.003	19.941	12.338	12.338	0.000	0.000	0.000	0.000
10	J	55	GLN	0	0.020	-0.013	23.551	-0.445	-0.445	0.000	0.000	0.000	0.000
11	J	56	PHE	0	0.004	0.005	26.918	0.025	0.025	0.000	0.000	0.000	0.000
12	J	57	GLN	0	0.029	0.019	30.478	0.003	0.003	0.000	0.000	0.000	0.000
13	J	58	PHE	0	-0.011	-0.007	33.669	-0.071	-0.071	0.000	0.000	0.000	0.000
14	J	59	LYS	1	0.967	0.977	35.486	7.512	7.512	0.000	0.000	0.000	0.000
15	J	60	ILE	0	0.001	0.025	38.277	-0.044	-0.044	0.000	0.000	0.000	0.000
16	J	61	ASN	0	-0.011	-0.015	41.328	0.068	0.068	0.000	0.000	0.000	0.000
17	J	62	LYS	1	0.901	0.950	44.827	6.174	6.174	0.000	0.000	0.000	0.000
18	J	63	GLN	0	-0.005	-0.012	47.859	-0.029	-0.029	0.000	0.000	0.000	0.000
19	J	64	THR	0	-0.042	-0.025	49.977	0.079	0.079	0.000	0.000	0.000	0.000
20	J	65	THR	0	0.021	0.022	51.783	0.121	0.121	0.000	0.000	0.000	0.000
21	J	66	SER	0	0.023	-0.003	53.357	-0.039	-0.039	0.000	0.000	0.000	0.000
22	J	67	VAL	0	0.016	0.009	54.034	-0.058	-0.058	0.000	0.000	0.000	0.000
23	J	68	GLY	0	0.039	0.028	54.483	0.115	0.115	0.000	0.000	0.000	0.000
24	J	69	ASN	0	-0.075	-0.030	54.350	0.067	0.067	0.000	0.000	0.000	0.000
25	J	70	LEU	0	0.006	0.013	47.363	-0.101	-0.101	0.000	0.000	0.000	0.000
26	J	71	ILE	0	0.004	0.008	48.171	0.031	0.031	0.000	0.000	0.000	0.000
27	J	72	PHE	0	-0.026	-0.027	42.909	-0.146	-0.146	0.000	0.000	0.000	0.000
28	J	73	ASN	0	0.015	0.006	42.372	0.033	0.033	0.000	0.000	0.000	0.000
29	J	74	ALA	0	-0.028	-0.025	37.777	-0.128	-0.128	0.000	0.000	0.000	0.000
30	J	75	ASP	-1	-0.758	-0.861	35.424	-8.619	-8.619	0.000	0.000	0.000	0.000
31	J	76	TYR	0	-0.035	-0.019	31.258	-0.286	-0.286	0.000	0.000	0.000	0.000
32	J	77	ILE	0	-0.011	0.001	26.688	-0.036	-0.036	0.000	0.000	0.000	0.000
33	J	78	THR	0	-0.013	-0.004	26.726	-0.245	-0.245	0.000	0.000	0.000	0.000
34	J	79	PHE	0	-0.032	-0.031	21.740	-0.112	-0.112	0.000	0.000	0.000	0.000
35	J	80	ALA	0	0.055	0.036	21.625	-0.030	-0.030	0.000	0.000	0.000	0.000
36	J	81	LEU	0	0.010	0.012	15.280	-0.036	-0.036	0.000	0.000	0.000	0.000
37	J	82	ASP	-1	-0.741	-0.882	19.288	-13.871	-13.871	0.000	0.000	0.000	0.000
38	J	83	ASP	-1	-0.808	-0.870	21.971	-12.023	-12.023	0.000	0.000	0.000	0.000
39	J	84	PHE	0	-0.114	-0.083	19.123	0.374	0.374	0.000	0.000	0.000	0.000
40	J	85	LEU	0	0.004	0.004	16.269	-0.688	-0.688	0.000	0.000	0.000	0.000
41	J	86	GLN	0	0.020	0.027	20.028	-0.041	-0.041	0.000	0.000	0.000	0.000
42	J	87	ALA	0	-0.013	-0.008	20.547	0.211	0.211	0.000	0.000	0.000	0.000
43	J	88	VAL	0	-0.043	-0.019	14.974	-0.628	-0.628	0.000	0.000	0.000	0.000
44	J	89	PRO	0	0.057	0.041	15.988	0.563	0.563	0.000	0.000	0.000	0.000
45	J	90	ASN	0	0.043	0.009	16.701	-1.577	-1.577	0.000	0.000	0.000	0.000
46	J	91	PRO	0	0.025	-0.008	11.936	-0.255	-0.255	0.000	0.000	0.000	0.000
47	J	92	HIS	0	0.038	0.018	12.712	-1.622	-1.622	0.000	0.000	0.000	0.000
48	J	93	THR	0	-0.041	-0.012	14.867	-0.104	-0.104	0.000	0.000	0.000	0.000
49	J	94	LEU	0	-0.011	0.005	9.725	-0.683	-0.683	0.000	0.000	0.000	0.000
50	J	95	ASN	0	0.024	0.020	10.025	1.776	1.776	0.000	0.000	0.000	0.000
51	J	96	PHE	0	-0.100	-0.061	5.223	-2.278	-2.278	0.000	0.000	0.000	0.000
52	J	97	GLU	-1	-0.844	-0.904	9.491	-17.863	-17.863	0.000	0.000	0.000	0.000
53	J	98	ASP	-1	-0.838	-0.906	9.845	-19.066	-19.066	0.000	0.000	0.000	0.000
54	J	99	TYR	0	-0.055	-0.064	10.211	-2.546	-2.546	0.000	0.000	0.000	0.000
55	J	100	ARG	1	0.892	0.950	9.788	23.236	23.236	0.000	0.000	0.000	0.000
56	J	101	ILE	0	0.017	0.027	12.821	-1.491	-1.491	0.000	0.000	0.000	0.000
57	J	102	LYS	1	0.901	0.978	12.138	20.889	20.889	0.000	0.000	0.000	0.000
58	J	103	LEU	0	-0.058	-0.049	14.385	0.988	0.988	0.000	0.000	0.000	0.000
59	J	104	ALA	0	0.035	0.031	16.852	-0.564	-0.564	0.000	0.000	0.000	0.000
60	J	105	LYS	1	0.888	0.938	18.880	15.488	15.488	0.000	0.000	0.000	0.000
61	J	106	MET	0	0.024	0.036	21.864	-0.183	-0.183	0.000	0.000	0.000	0.000
62	J	107	GLU	-1	-0.818	-0.893	25.334	-11.620	-11.620	0.000	0.000	0.000	0.000
63	J	108	MET	0	-0.017	0.025	27.171	-0.100	-0.100	0.000	0.000	0.000	0.000
64	J	109	ARG	1	0.860	0.918	28.797	10.234	10.234	0.000	0.000	0.000	0.000
65	J	110	PRO	0	0.049	0.034	32.815	-0.079	-0.079	0.000	0.000	0.000	0.000
66	J	111	THR	0	0.008	-0.013	35.481	-0.076	-0.076	0.000	0.000	0.000	0.000
67	J	112	GLY	0	-0.011	-0.008	37.475	0.154	0.154	0.000	0.000	0.000	0.000
68	J	113	GLY	0	0.005	0.008	40.414	0.170	0.170	0.000	0.000	0.000	0.000
69	J	114	HIS	0	-0.049	-0.008	40.714	0.123	0.123	0.000	0.000	0.000	0.000
70	J	115	TYR	0	0.032	0.018	41.258	-0.170	-0.170	0.000	0.000	0.000	0.000
71	J	116	THR	0	0.018	-0.006	37.858	0.063	0.063	0.000	0.000	0.000	0.000
72	J	117	VAL	0	-0.040	-0.021	40.988	-0.035	-0.035	0.000	0.000	0.000	0.000
73	J	118	GLN	0	0.000	0.014	44.125	0.147	0.147	0.000	0.000	0.000	0.000
74	J	119	SER	0	-0.035	-0.022	44.418	-0.182	-0.182	0.000	0.000	0.000	0.000
75	J	120	ASP	-1	-0.768	-0.891	43.355	-6.911	-6.911	0.000	0.000	0.000	0.000
76	J	121	GLY	0	0.017	0.013	44.201	-0.053	-0.053	0.000	0.000	0.000	0.000
77	J	122	PHE	0	-0.042	-0.050	40.095	-0.201	-0.201	0.000	0.000	0.000	0.000
78	J	123	GLY	0	0.086	0.063	39.293	0.175	0.175	0.000	0.000	0.000	0.000
79	J	124	HIS	0	-0.066	-0.066	36.265	-0.129	-0.129	0.000	0.000	0.000	0.000
80	J	125	THR	0	0.007	0.018	31.017	-0.199	-0.199	0.000	0.000	0.000	0.000
81	J	126	ALA	0	0.043	0.010	31.622	0.029	0.029	0.000	0.000	0.000	0.000
82	J	127	VAL	0	-0.041	-0.026	25.210	-0.210	-0.210	0.000	0.000	0.000	0.000
83	J	128	ILE	0	0.026	0.020	28.558	0.133	0.133	0.000	0.000	0.000	0.000
84	J	129	GLN	0	-0.083	-0.051	22.907	0.063	0.063	0.000	0.000	0.000	0.000
85	J	130	ASP	-1	-0.741	-0.850	26.536	-9.669	-9.669	0.000	0.000	0.000	0.000
86	J	131	SER	0	0.053	0.011	28.935	0.012	0.012	0.000	0.000	0.000	0.000
87	J	132	ARG	1	0.891	0.938	31.496	9.251	9.251	0.000	0.000	0.000	0.000
88	J	133	ILE	0	-0.050	-0.020	29.973	0.199	0.199	0.000	0.000	0.000	0.000
89	J	134	THR	0	-0.006	-0.032	32.753	0.186	0.186	0.000	0.000	0.000	0.000
90	J	135	ARG	1	0.932	0.984	34.957	7.934	7.934	0.000	0.000	0.000	0.000
91	J	136	PHE	0	-0.055	-0.036	35.821	0.199	0.199	0.000	0.000	0.000	0.000
92	J	137	LYS	1	0.818	0.905	36.154	8.506	8.506	0.000	0.000	0.000	0.000
93	J	138	THR	0	-0.039	-0.016	38.635	0.032	0.032	0.000	0.000	0.000	0.000
94	J	139	THR	0	0.018	0.004	42.115	0.031	0.031	0.000	0.000	0.000	0.000
95	J	140	ALA	0	-0.030	-0.006	44.971	0.136	0.136	0.000	0.000	0.000	0.000
96	J	141	ASP	-1	-0.815	-0.895	46.111	-6.681	-6.681	0.000	0.000	0.000	0.000
97	J	142	GLN	0	-0.037	-0.027	43.677	-0.064	-0.064	0.000	0.000	0.000	0.000
98	J	143	THR	0	0.075	0.030	47.737	-0.068	-0.068	0.000	0.000	0.000	0.000
99	J	144	GLN	0	-0.014	-0.001	46.327	0.098	0.098	0.000	0.000	0.000	0.000
100	J	145	ASP	-1	-0.748	-0.840	40.432	-7.928	-7.928	0.000	0.000	0.000	0.000
101	J	146	PRO	0	-0.012	-0.005	40.154	-0.059	-0.059	0.000	0.000	0.000	0.000
102	J	147	LEU	0	-0.034	-0.031	34.839	-0.153	-0.153	0.000	0.000	0.000	0.000
103	J	148	ALA	0	-0.042	-0.003	37.279	-0.181	-0.181	0.000	0.000	0.000	0.000
104	J	149	PRO	0	0.005	-0.005	38.775	-0.078	-0.078	0.000	0.000	0.000	0.000
105	J	150	PHE	0	-0.050	-0.020	33.707	-0.079	-0.079	0.000	0.000	0.000	0.000
106	J	151	ASP	-1	-0.855	-0.930	31.008	-9.487	-9.487	0.000	0.000	0.000	0.000
107	J	152	GLY	0	-0.016	-0.002	30.769	-0.276	-0.276	0.000	0.000	0.000	0.000
108	J	153	ALA	0	-0.004	0.016	31.689	-0.312	-0.312	0.000	0.000	0.000	0.000
109	J	154	LYS	1	0.881	0.934	28.661	10.153	10.153	0.000	0.000	0.000	0.000
110	J	155	LYS	1	0.971	0.998	33.907	7.903	7.903	0.000	0.000	0.000	0.000
111	J	156	TRP	0	-0.091	-0.025	34.270	-0.334	-0.334	0.000	0.000	0.000	0.000
112	J	157	PHE	0	0.040	0.007	36.230	0.181	0.181	0.000	0.000	0.000	0.000
113	J	158	VAL	0	0.086	0.050	37.820	-0.237	-0.237	0.000	0.000	0.000	0.000
114	J	159	SER	0	0.015	0.026	38.851	-0.222	-0.222	0.000	0.000	0.000	0.000
115	J	160	ARG	1	0.940	0.959	36.210	7.808	7.808	0.000	0.000	0.000	0.000
116	J	161	GLY	0	0.010	0.010	33.879	-0.280	-0.280	0.000	0.000	0.000	0.000
117	J	162	PHE	0	-0.035	-0.028	29.073	-0.020	-0.020	0.000	0.000	0.000	0.000
118	J	163	LYS	1	0.838	0.900	23.577	11.952	11.952	0.000	0.000	0.000	0.000
119	J	164	ARG	1	0.821	0.910	26.176	10.592	10.592	0.000	0.000	0.000	0.000
120	J	165	LEU	0	-0.008	-0.005	19.839	-0.360	-0.360	0.000	0.000	0.000	0.000
121	J	166	LEU	0	-0.005	0.000	21.565	0.498	0.498	0.000	0.000	0.000	0.000
122	J	167	ARG	1	0.966	0.977	18.212	13.100	13.100	0.000	0.000	0.000	0.000
123	J	168	PRO	0	-0.009	0.011	19.421	0.486	0.486	0.000	0.000	0.000	0.000
124	J	169	LYS	1	0.974	0.975	17.991	13.728	13.728	0.000	0.000	0.000	0.000
125	J	170	PRO	0	0.044	0.044	18.760	0.524	0.524	0.000	0.000	0.000	0.000
126	J	189	ASN	0	0.127	0.047	13.105	0.420	0.420	0.000	0.000	0.000	0.000
127	J	190	SER	0	0.022	-0.003	16.141	-0.137	-0.137	0.000	0.000	0.000	0.000
128	J	191	ALA	0	0.002	0.007	17.161	-0.226	-0.226	0.000	0.000	0.000	0.000
129	J	192	ARG	1	0.934	0.981	16.016	13.860	13.860	0.000	0.000	0.000	0.000
130	J	193	THR	0	-0.071	-0.048	12.874	-0.570	-0.570	0.000	0.000	0.000	0.000
131	J	194	GLY	0	0.010	-0.014	14.343	-0.777	-0.777	0.000	0.000	0.000	0.000
132	J	195	TRP	0	-0.070	-0.032	7.541	-0.668	-0.668	0.000	0.000	0.000	0.000
133	J	196	ILE	0	-0.005	0.014	13.023	1.188	1.188	0.000	0.000	0.000	0.000
134	J	197	PRO	0	0.093	0.045	14.230	-1.067	-1.067	0.000	0.000	0.000	0.000
135	J	198	LEU	0	-0.004	-0.011	12.111	0.750	0.750	0.000	0.000	0.000	0.000
136	J	199	GLN	0	0.027	0.018	16.177	1.119	1.119	0.000	0.000	0.000	0.000
137	J	200	GLY	0	0.005	0.004	19.564	0.563	0.563	0.000	0.000	0.000	0.000
138	J	201	GLY	0	0.067	0.039	21.417	0.631	0.631	0.000	0.000	0.000	0.000
139	J	202	PRO	0	0.001	0.001	23.916	-0.419	-0.419	0.000	0.000	0.000	0.000
140	J	203	ASN	0	-0.030	-0.035	25.364	0.391	0.391	0.000	0.000	0.000	0.000
141	J	204	SER	0	0.029	-0.002	22.281	0.126	0.126	0.000	0.000	0.000	0.000
142	J	205	ALA	0	0.020	0.029	22.828	-0.116	-0.116	0.000	0.000	0.000	0.000
143	J	206	GLY	0	0.042	0.025	19.234	0.085	0.085	0.000	0.000	0.000	0.000
144	J	207	THR	0	-0.055	-0.034	17.298	-0.365	-0.365	0.000	0.000	0.000	0.000
145	J	208	LYS	1	0.898	0.963	19.658	11.424	11.424	0.000	0.000	0.000	0.000
146	J	209	VAL	0	-0.027	0.008	20.590	0.583	0.583	0.000	0.000	0.000	0.000
147	J	210	ARG	1	0.790	0.865	22.212	11.372	11.372	0.000	0.000	0.000	0.000
148	J	211	HIS	0	-0.038	-0.030	18.717	-0.550	-0.550	0.000	0.000	0.000	0.000
149	J	212	TYR	0	0.029	0.013	23.302	0.189	0.189	0.000	0.000	0.000	0.000
150	J	213	GLY	0	0.107	0.022	24.619	-0.400	-0.400	0.000	0.000	0.000	0.000
151	J	214	ILE	0	-0.110	-0.036	26.851	-0.060	-0.060	0.000	0.000	0.000	0.000
152	J	215	ALA	0	0.057	0.032	28.692	0.040	0.040	0.000	0.000	0.000	0.000
153	J	216	PHE	0	-0.021	-0.035	32.409	-0.170	-0.170	0.000	0.000	0.000	0.000
154	J	217	SER	0	0.050	0.000	34.568	0.024	0.024	0.000	0.000	0.000	0.000
155	J	218	PHE	0	-0.015	-0.026	38.008	-0.184	-0.184	0.000	0.000	0.000	0.000
156	J	219	PRO	0	0.016	0.022	40.823	0.064	0.064	0.000	0.000	0.000	0.000
157	J	220	GLN	0	-0.021	-0.019	44.076	-0.156	-0.156	0.000	0.000	0.000	0.000
158	J	221	PRO	0	0.022	0.024	43.920	0.114	0.114	0.000	0.000	0.000	0.000
159	J	222	GLU	-1	-0.822	-0.914	46.764	-5.962	-5.962	0.000	0.000	0.000	0.000
160	J	223	GLN	0	-0.002	-0.006	47.688	0.079	0.079	0.000	0.000	0.000	0.000
161	J	224	THR	0	-0.012	-0.011	43.517	-0.102	-0.102	0.000	0.000	0.000	0.000
162	J	225	ILE	0	0.022	0.039	39.569	-0.030	-0.030	0.000	0.000	0.000	0.000
163	J	226	THR	0	-0.014	-0.015	37.533	-0.094	-0.094	0.000	0.000	0.000	0.000
164	J	227	TYR	0	-0.020	-0.034	34.052	-0.056	-0.056	0.000	0.000	0.000	0.000
165	J	228	VAL	0	0.019	0.006	29.673	-0.032	-0.032	0.000	0.000	0.000	0.000
166	J	229	THR	0	0.003	-0.004	27.939	-0.042	-0.042	0.000	0.000	0.000	0.000
167	J	230	LYS	1	0.937	0.974	22.400	12.887	12.887	0.000	0.000	0.000	0.000
168	J	231	LEU	0	0.015	0.022	23.213	-0.053	-0.053	0.000	0.000	0.000	0.000
169	J	232	THR	0	-0.094	-0.052	17.078	-0.310	-0.310	0.000	0.000	0.000	0.000
170	J	233	LEU	0	0.037	0.029	16.761	0.251	0.251	0.000	0.000	0.000	0.000
171	J	234	TYR	0	-0.002	-0.011	12.873	-0.199	-0.199	0.000	0.000	0.000	0.000
172	J	235	VAL	0	0.019	0.008	12.218	0.566	0.566	0.000	0.000	0.000	0.000
173	J	236	GLN	0	0.008	0.001	8.567	-0.609	-0.609	0.000	0.000	0.000	0.000
174	J	237	PHE	0	0.078	0.030	7.109	3.433	3.433	0.000	0.000	0.000	0.000
175	J	238	ARG	1	0.818	0.906	4.415	16.969	17.092	-0.001	-0.055	-0.067	0.000
176	J	239	GLN	0	0.097	0.064	2.580	-8.551	-6.327	0.297	-0.715	-1.807	-0.005

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