FMO DATABASE

FMODB ID: JLL99

Calculation Name: 5B4N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5B4N

Chain ID: A

ChEMBL ID:

UniProt ID: Q80UW2

Base Structure: X-ray

Registration Date: 2023-06-21

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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1903977.219197
FMO2-HF: Nuclear repulsion	1833652.118564
FMO2-HF: Total energy	-70325.100633
FMO2-MP2: Total energy	-70533.217155

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:125:ARG)

Summations of interaction energy for fragment #1(A:125: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.
-337.292	-336.32	31.274	-14.469	-17.78	-0.171

Interaction energy analysis for fragmet #1(A:125:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.800 / q_NPA : 0.881

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	127	LEU	0	0.048	0.022	2.421	-4.733	-1.198	0.838	-1.409	-2.965	-0.001
4	A	128	LEU	0	-0.050	-0.002	4.581	3.204	3.388	-0.001	-0.016	-0.167	0.000
5	A	129	ARG	1	0.775	0.848	7.311	21.473	21.473	0.000	0.000	0.000	0.000
6	A	130	ASN	0	-0.042	-0.035	9.487	1.961	1.961	0.000	0.000	0.000	0.000
7	A	131	PRO	0	0.032	0.009	8.429	1.649	1.649	0.000	0.000	0.000	0.000
8	A	132	CYS	0	-0.069	-0.043	11.539	0.867	0.867	0.000	0.000	0.000	0.000
9	A	133	GLY	0	0.071	0.052	14.297	1.000	1.000	0.000	0.000	0.000	0.000
10	A	134	GLU	-1	-0.849	-0.922	13.527	-14.879	-14.879	0.000	0.000	0.000	0.000
11	A	135	GLU	-1	-0.895	-0.920	12.057	-21.843	-21.843	0.000	0.000	0.000	0.000
12	A	136	ASP	-1	-0.861	-0.945	16.397	-13.091	-13.091	0.000	0.000	0.000	0.000
13	A	137	LEU	0	-0.025	-0.018	18.152	-0.634	-0.634	0.000	0.000	0.000	0.000
14	A	138	GLU	-1	-0.802	-0.874	16.164	-18.576	-18.576	0.000	0.000	0.000	0.000
15	A	139	GLY	0	-0.002	-0.013	13.901	-0.911	-0.911	0.000	0.000	0.000	0.000
16	A	140	TRP	0	-0.071	-0.043	13.164	-0.739	-0.739	0.000	0.000	0.000	0.000
17	A	141	SER	0	-0.018	0.002	16.685	0.756	0.756	0.000	0.000	0.000	0.000
18	A	142	LEU	0	-0.029	-0.023	19.433	0.096	0.096	0.000	0.000	0.000	0.000
19	A	143	ASP	-1	-0.765	-0.874	22.648	-11.651	-11.651	0.000	0.000	0.000	0.000
20	A	144	VAL	0	0.022	-0.015	25.537	0.072	0.072	0.000	0.000	0.000	0.000
21	A	145	ASN	0	-0.064	-0.029	28.217	0.139	0.139	0.000	0.000	0.000	0.000
22	A	146	GLY	0	0.057	0.044	26.032	0.183	0.183	0.000	0.000	0.000	0.000
23	A	147	GLY	0	0.021	-0.014	25.175	-0.170	-0.170	0.000	0.000	0.000	0.000
24	A	148	ASP	-1	-0.890	-0.935	26.230	-9.982	-9.982	0.000	0.000	0.000	0.000
25	A	149	GLY	0	-0.021	-0.018	27.070	0.306	0.306	0.000	0.000	0.000	0.000
26	A	150	TRP	0	-0.049	-0.023	21.700	-0.182	-0.182	0.000	0.000	0.000	0.000
27	A	151	LYS	1	0.955	0.985	24.739	10.585	10.585	0.000	0.000	0.000	0.000
28	A	152	VAL	0	0.013	0.020	19.557	-0.250	-0.250	0.000	0.000	0.000	0.000
29	A	153	GLU	-1	-0.943	-0.964	21.926	-10.203	-10.203	0.000	0.000	0.000	0.000
30	A	154	GLU	-1	-0.916	-0.968	21.198	-12.374	-12.374	0.000	0.000	0.000	0.000
31	A	155	LEU	0	-0.076	-0.020	18.156	0.474	0.474	0.000	0.000	0.000	0.000
32	A	156	SER	0	0.027	0.012	22.121	0.027	0.027	0.000	0.000	0.000	0.000
33	A	157	ARG	1	0.965	0.956	23.275	9.709	9.709	0.000	0.000	0.000	0.000
34	A	158	ASP	-1	-0.827	-0.913	23.445	-9.732	-9.732	0.000	0.000	0.000	0.000
35	A	159	GLN	0	0.086	0.048	22.096	-0.247	-0.247	0.000	0.000	0.000	0.000
36	A	160	ARG	1	0.929	0.969	18.067	12.062	12.062	0.000	0.000	0.000	0.000
37	A	161	LYS	1	0.807	0.900	18.877	9.455	9.455	0.000	0.000	0.000	0.000
38	A	162	GLU	-1	-0.865	-0.935	20.093	-11.015	-11.015	0.000	0.000	0.000	0.000
39	A	163	PHE	0	-0.002	0.002	14.687	-0.244	-0.244	0.000	0.000	0.000	0.000
40	A	164	PRO	0	0.021	0.016	11.791	0.236	0.236	0.000	0.000	0.000	0.000
41	A	165	ASN	0	0.006	0.008	9.233	0.947	0.947	0.000	0.000	0.000	0.000
42	A	166	ASP	-1	-0.856	-0.922	13.149	-14.395	-14.395	0.000	0.000	0.000	0.000
43	A	167	GLN	0	-0.084	-0.061	10.663	-0.136	-0.136	0.000	0.000	0.000	0.000
44	A	168	VAL	0	0.010	0.022	12.352	-0.474	-0.474	0.000	0.000	0.000	0.000
45	A	169	LYS	1	0.820	0.890	14.276	16.870	16.870	0.000	0.000	0.000	0.000
46	A	170	LYS	1	0.908	0.961	16.492	14.682	14.682	0.000	0.000	0.000	0.000
47	A	171	TYR	0	-0.011	0.001	17.172	-0.291	-0.291	0.000	0.000	0.000	0.000
48	A	172	PHE	0	0.054	0.050	15.426	0.562	0.562	0.000	0.000	0.000	0.000
49	A	173	VAL	0	-0.032	-0.028	20.617	0.183	0.183	0.000	0.000	0.000	0.000
50	A	174	THR	0	0.021	0.022	24.188	0.027	0.027	0.000	0.000	0.000	0.000
51	A	175	SER	0	-0.063	-0.057	26.188	0.319	0.319	0.000	0.000	0.000	0.000
52	A	176	TYR	0	0.040	0.005	29.166	0.488	0.488	0.000	0.000	0.000	0.000
53	A	177	TYR	0	-0.052	-0.046	29.240	-0.307	-0.307	0.000	0.000	0.000	0.000
54	A	178	THR	0	0.003	0.013	29.508	-0.089	-0.089	0.000	0.000	0.000	0.000
55	A	179	CYS	0	-0.067	0.009	25.797	-0.126	-0.126	0.000	0.000	0.000	0.000
56	A	180	ARG	1	0.787	0.870	22.200	12.972	12.972	0.000	0.000	0.000	0.000
57	A	181	LYS	1	0.806	0.926	16.339	17.012	17.012	0.000	0.000	0.000	0.000
58	A	182	ALA	0	0.000	-0.013	17.320	-0.088	-0.088	0.000	0.000	0.000	0.000
59	A	183	GLN	0	0.016	0.028	10.598	-2.390	-2.390	0.000	0.000	0.000	0.000
60	A	184	VAL	0	0.008	-0.007	13.323	0.409	0.409	0.000	0.000	0.000	0.000
61	A	185	ILE	0	0.011	0.014	7.070	-0.443	-0.443	0.000	0.000	0.000	0.000
62	A	186	ASP	-1	-0.800	-0.899	8.825	-28.306	-28.306	0.000	0.000	0.000	0.000
63	A	187	LEU	0	-0.005	-0.012	6.556	-5.815	-5.815	0.000	0.000	0.000	0.000
64	A	188	GLN	0	0.044	0.022	5.741	-7.050	-7.050	0.000	0.000	0.000	0.000
65	A	189	ALA	0	-0.038	-0.015	6.621	-3.018	-3.018	0.000	0.000	0.000	0.000
66	A	190	GLU	-1	-0.917	-0.955	1.998	-100.058	-98.912	7.091	-3.742	-4.495	-0.051
67	A	191	GLY	0	-0.036	-0.014	1.799	-50.146	-54.362	16.530	-6.943	-5.372	-0.094
68	A	192	TYR	0	-0.040	-0.026	2.088	-9.552	-9.814	6.797	-2.200	-4.335	-0.024
69	A	193	TRP	0	0.049	0.016	5.713	3.013	3.013	0.000	0.000	0.000	0.000
70	A	194	GLU	-1	-0.819	-0.919	9.104	-19.422	-19.422	0.000	0.000	0.000	0.000
71	A	195	GLU	-1	-0.914	-0.925	12.497	-17.258	-17.258	0.000	0.000	0.000	0.000
72	A	196	LEU	0	-0.034	-0.005	7.281	0.675	0.675	0.000	0.000	0.000	0.000
73	A	197	LEU	0	0.014	0.008	8.541	0.525	0.525	0.000	0.000	0.000	0.000
74	A	198	ASP	-1	-0.783	-0.861	11.814	-18.516	-18.516	0.000	0.000	0.000	0.000
75	A	199	THR	0	-0.031	-0.033	15.081	1.236	1.236	0.000	0.000	0.000	0.000
76	A	200	THR	0	-0.095	-0.051	12.091	0.657	0.657	0.000	0.000	0.000	0.000
77	A	201	GLN	0	-0.070	-0.014	13.409	1.512	1.512	0.000	0.000	0.000	0.000
78	A	202	PRO	0	-0.002	0.019	8.669	0.555	0.555	0.000	0.000	0.000	0.000
79	A	203	ALA	0	0.052	0.021	10.685	-0.090	-0.090	0.000	0.000	0.000	0.000
80	A	204	ILE	0	0.023	0.037	9.100	-3.363	-3.363	0.000	0.000	0.000	0.000
81	A	205	VAL	0	-0.042	-0.007	7.880	3.144	3.144	0.000	0.000	0.000	0.000
82	A	206	VAL	0	-0.014	-0.017	8.588	-2.091	-2.091	0.000	0.000	0.000	0.000
83	A	207	LYS	1	0.846	0.913	9.358	20.214	20.214	0.000	0.000	0.000	0.000
84	A	208	ASP	-1	-0.733	-0.813	12.148	-17.526	-17.526	0.000	0.000	0.000	0.000
85	A	209	TRP	0	0.004	0.009	13.193	1.145	1.145	0.000	0.000	0.000	0.000
86	A	210	TYR	0	0.056	0.024	17.135	0.292	0.292	0.000	0.000	0.000	0.000
87	A	211	SER	0	-0.024	-0.027	20.595	0.208	0.208	0.000	0.000	0.000	0.000
88	A	212	GLY	0	0.031	0.020	23.899	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	213	ARG	1	0.850	0.901	26.537	10.007	10.007	0.000	0.000	0.000	0.000
90	A	214	PRO	0	-0.033	-0.014	29.075	0.089	0.089	0.000	0.000	0.000	0.000
91	A	215	ASP	-1	-0.849	-0.923	31.976	-7.893	-7.893	0.000	0.000	0.000	0.000
92	A	216	CYS	0	-0.109	-0.059	33.553	0.289	0.289	0.000	0.000	0.000	0.000
93	A	217	GLY	0	0.010	0.003	32.250	-0.243	-0.243	0.000	0.000	0.000	0.000
94	A	218	SER	0	-0.024	-0.018	28.142	0.158	0.158	0.000	0.000	0.000	0.000
95	A	219	LYS	1	0.817	0.914	28.748	9.299	9.299	0.000	0.000	0.000	0.000
96	A	220	TYR	0	-0.029	-0.052	18.356	0.100	0.100	0.000	0.000	0.000	0.000
97	A	221	GLN	0	-0.012	-0.015	23.289	0.719	0.719	0.000	0.000	0.000	0.000
98	A	222	LEU	0	0.014	0.020	16.407	-0.227	-0.227	0.000	0.000	0.000	0.000
99	A	223	THR	0	-0.036	-0.016	19.724	0.722	0.722	0.000	0.000	0.000	0.000
100	A	224	VAL	0	0.017	0.010	14.100	-0.666	-0.666	0.000	0.000	0.000	0.000
101	A	225	ARG	1	0.821	0.884	16.929	15.006	15.006	0.000	0.000	0.000	0.000
102	A	226	LEU	0	0.013	0.022	13.287	-1.470	-1.470	0.000	0.000	0.000	0.000
103	A	227	LEU	0	-0.012	-0.014	15.351	1.441	1.441	0.000	0.000	0.000	0.000
104	A	228	SER	0	0.041	0.003	15.426	-1.676	-1.676	0.000	0.000	0.000	0.000
105	A	229	GLU	-1	-0.842	-0.944	15.192	-21.253	-21.253	0.000	0.000	0.000	0.000
106	A	230	ASN	0	-0.119	-0.057	17.744	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	231	GLU	-1	-0.982	-0.995	18.525	-15.299	-15.299	0.000	0.000	0.000	0.000
108	A	232	ASP	-1	-0.849	-0.881	20.313	-13.436	-13.436	0.000	0.000	0.000	0.000
109	A	233	VAL	0	-0.047	-0.047	20.241	-0.951	-0.951	0.000	0.000	0.000	0.000
110	A	234	LEU	0	-0.008	0.014	17.357	0.679	0.679	0.000	0.000	0.000	0.000
111	A	235	ALA	0	-0.005	0.000	18.135	0.338	0.338	0.000	0.000	0.000	0.000
112	A	236	GLU	-1	-0.800	-0.896	19.670	-14.298	-14.298	0.000	0.000	0.000	0.000
113	A	237	PHE	0	-0.008	0.012	17.281	0.617	0.617	0.000	0.000	0.000	0.000
114	A	238	GLN	0	-0.048	-0.052	19.878	-0.100	-0.100	0.000	0.000	0.000	0.000
115	A	239	PRO	0	-0.024	0.015	20.652	0.573	0.573	0.000	0.000	0.000	0.000
116	A	240	ASP	-1	-0.879	-0.940	23.549	-10.560	-10.560	0.000	0.000	0.000	0.000
117	A	241	PRO	0	-0.012	-0.004	25.488	-0.241	-0.241	0.000	0.000	0.000	0.000
118	A	242	ALA	0	-0.002	0.015	24.509	0.245	0.245	0.000	0.000	0.000	0.000
119	A	243	THR	0	-0.034	-0.025	26.610	0.213	0.213	0.000	0.000	0.000	0.000
120	A	244	ILE	0	-0.055	-0.020	25.661	0.062	0.062	0.000	0.000	0.000	0.000
121	A	245	GLN	0	0.011	-0.019	29.173	0.257	0.257	0.000	0.000	0.000	0.000
122	A	246	GLN	0	0.057	0.050	31.796	-0.324	-0.324	0.000	0.000	0.000	0.000
123	A	247	LYS	1	0.865	0.928	31.738	8.596	8.596	0.000	0.000	0.000	0.000
124	A	248	SER	0	0.085	0.056	33.717	-0.056	-0.056	0.000	0.000	0.000	0.000
125	A	249	ASP	-1	-0.929	-0.965	29.787	-9.150	-9.150	0.000	0.000	0.000	0.000
126	A	250	ALA	0	-0.031	-0.024	26.994	0.038	0.038	0.000	0.000	0.000	0.000
127	A	251	LYS	1	0.836	0.921	24.867	10.009	10.009	0.000	0.000	0.000	0.000
128	A	252	TRP	0	-0.019	0.002	19.481	-0.168	-0.168	0.000	0.000	0.000	0.000
129	A	253	ARG	1	0.844	0.936	20.958	10.982	10.982	0.000	0.000	0.000	0.000
130	A	254	GLU	-1	-0.795	-0.888	13.186	-16.959	-16.959	0.000	0.000	0.000	0.000
131	A	255	ILE	0	-0.074	-0.040	16.447	0.715	0.715	0.000	0.000	0.000	0.000
132	A	256	SER	0	0.020	-0.001	13.487	-1.105	-1.105	0.000	0.000	0.000	0.000
133	A	257	HIS	0	-0.021	0.003	13.680	1.786	1.786	0.000	0.000	0.000	0.000
134	A	258	THR	0	0.008	0.005	12.046	-1.470	-1.470	0.000	0.000	0.000	0.000
135	A	259	PHE	0	-0.011	0.002	13.173	1.451	1.451	0.000	0.000	0.000	0.000
136	A	260	ILE	0	0.023	-0.013	13.822	-1.669	-1.669	0.000	0.000	0.000	0.000
137	A	261	ASP	-1	-0.920	-0.958	16.294	-14.963	-14.963	0.000	0.000	0.000	0.000
138	A	262	TYR	0	-0.067	-0.052	11.502	0.766	0.766	0.000	0.000	0.000	0.000
139	A	263	GLY	0	-0.006	0.012	18.094	0.554	0.554	0.000	0.000	0.000	0.000
140	A	264	PRO	0	-0.034	-0.029	17.113	-0.991	-0.991	0.000	0.000	0.000	0.000
141	A	265	GLY	0	0.013	-0.004	16.598	0.592	0.592	0.000	0.000	0.000	0.000
142	A	266	VAL	0	-0.025	-0.009	12.179	-0.230	-0.230	0.000	0.000	0.000	0.000
143	A	267	ARG	1	0.713	0.808	11.780	19.756	19.756	0.000	0.000	0.000	0.000
144	A	268	PHE	0	0.015	0.011	11.041	-2.865	-2.865	0.000	0.000	0.000	0.000
145	A	269	VAL	0	-0.007	0.005	10.469	1.457	1.457	0.000	0.000	0.000	0.000
146	A	270	ARG	1	0.900	0.956	12.737	15.639	15.639	0.000	0.000	0.000	0.000
147	A	271	PHE	0	-0.006	-0.012	13.134	0.669	0.669	0.000	0.000	0.000	0.000
148	A	272	GLU	-1	-0.795	-0.882	15.172	-14.047	-14.047	0.000	0.000	0.000	0.000
149	A	273	HIS	0	-0.021	-0.012	16.557	0.176	0.176	0.000	0.000	0.000	0.000
150	A	274	GLY	0	0.057	0.029	20.051	0.041	0.041	0.000	0.000	0.000	0.000
151	A	275	GLY	0	0.000	-0.006	22.919	0.136	0.136	0.000	0.000	0.000	0.000
152	A	276	VAL	0	-0.047	-0.020	26.308	-0.289	-0.289	0.000	0.000	0.000	0.000
153	A	277	ASP	-1	-0.881	-0.949	28.519	-9.903	-9.903	0.000	0.000	0.000	0.000
154	A	278	THR	0	0.025	0.009	30.274	0.195	0.195	0.000	0.000	0.000	0.000
155	A	279	HIS	0	-0.014	0.002	33.959	-0.101	-0.101	0.000	0.000	0.000	0.000
156	A	280	TYR	0	-0.042	-0.028	36.874	0.297	0.297	0.000	0.000	0.000	0.000
157	A	281	TRP	0	0.022	0.023	34.868	-0.165	-0.165	0.000	0.000	0.000	0.000
158	A	282	ALA	0	0.014	-0.006	37.590	0.215	0.215	0.000	0.000	0.000	0.000
159	A	283	GLY	0	-0.035	-0.012	38.177	0.088	0.088	0.000	0.000	0.000	0.000
160	A	284	TRP	0	-0.008	-0.017	32.790	-0.099	-0.099	0.000	0.000	0.000	0.000
161	A	285	TYR	0	0.073	0.034	30.737	-0.140	-0.140	0.000	0.000	0.000	0.000
162	A	286	GLY	0	0.064	0.039	28.243	-0.109	-0.109	0.000	0.000	0.000	0.000
163	A	287	PRO	0	-0.025	0.001	23.613	0.313	0.313	0.000	0.000	0.000	0.000
164	A	288	ARG	1	0.850	0.943	22.398	10.932	10.932	0.000	0.000	0.000	0.000
165	A	289	VAL	0	0.006	-0.011	18.130	0.061	0.061	0.000	0.000	0.000	0.000
166	A	290	THR	0	0.005	-0.025	15.733	-0.290	-0.290	0.000	0.000	0.000	0.000
167	A	291	ASN	0	-0.025	-0.030	10.893	-0.616	-0.616	0.000	0.000	0.000	0.000
168	A	292	SER	0	-0.003	0.004	11.449	-0.239	-0.239	0.000	0.000	0.000	0.000
169	A	293	SER	0	-0.025	-0.031	7.031	-1.166	-1.166	0.000	0.000	0.000	0.000
170	A	294	VAL	0	0.032	0.021	7.420	2.348	2.348	0.000	0.000	0.000	0.000
171	A	295	TRP	0	-0.041	-0.027	3.138	-4.290	-3.771	0.020	-0.156	-0.384	-0.001
172	A	296	VAL	0	0.010	0.010	4.837	5.336	5.336	0.000	0.000	0.000	0.000
173	A	297	GLU	-1	-0.897	-0.958	5.179	-31.584	-31.518	-0.001	-0.003	-0.062	0.000
174	A	298	PRO	0	-0.048	-0.013	5.575	0.587	0.587	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:125:ARG)