FMO DATABASE

FMODB ID: 1752Z

Calculation Name: 4X2H-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4X2H

Chain ID: B

ChEMBL ID:

UniProt ID: G0SET4

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptH
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	175
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1856773.993928
FMO2-HF: Nuclear repulsion	1786523.69595
FMO2-HF: Total energy	-70250.297978
FMO2-MP2: Total energy	-70455.46709

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(B:2:LEU)

Summations of interaction energy for fragment #1(B:2:LEU)

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.
-16.736	-11.954	1.698	-1.358	-5.122	0.007

Interaction energy analysis for fragmet #1(B:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.019

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	B	4	ARG	1	1.030	1.004	3.063	-9.324	-7.057	0.158	-0.401	-2.024	0.007
4	B	5	ARG	1	0.932	0.971	2.887	-4.297	-3.108	0.163	-0.387	-0.964	0.001
5	B	6	TYR	0	0.024	0.019	2.294	-2.199	-0.873	1.377	-0.570	-2.134	-0.001
6	B	7	ALA	0	-0.001	0.008	6.471	-0.200	-0.200	0.000	0.000	0.000	0.000
7	B	8	ALA	0	0.027	0.009	8.094	-0.225	-0.225	0.000	0.000	0.000	0.000
8	B	9	LYS	1	0.992	0.997	8.731	-0.383	-0.383	0.000	0.000	0.000	0.000
9	B	10	SER	0	-0.014	-0.002	10.483	-0.120	-0.120	0.000	0.000	0.000	0.000
10	B	11	PHE	0	-0.029	-0.021	12.289	-0.078	-0.078	0.000	0.000	0.000	0.000
11	B	12	VAL	0	0.047	0.025	13.421	-0.073	-0.073	0.000	0.000	0.000	0.000
12	B	13	GLU	-1	-0.967	-0.973	14.600	0.110	0.110	0.000	0.000	0.000	0.000
13	B	14	TRP	0	-0.075	-0.035	16.442	-0.035	-0.035	0.000	0.000	0.000	0.000
14	B	15	TYR	0	0.077	0.022	18.035	-0.037	-0.037	0.000	0.000	0.000	0.000
15	B	16	TYR	0	0.016	-0.050	17.795	-0.011	-0.011	0.000	0.000	0.000	0.000
16	B	17	ARG	1	0.943	0.988	17.904	-0.176	-0.176	0.000	0.000	0.000	0.000
17	B	18	GLN	0	-0.039	-0.020	21.764	-0.041	-0.041	0.000	0.000	0.000	0.000
18	B	19	ILE	0	0.029	0.032	23.634	-0.019	-0.019	0.000	0.000	0.000	0.000
19	B	20	ASN	0	-0.014	-0.006	23.836	-0.020	-0.020	0.000	0.000	0.000	0.000
20	B	21	GLU	-1	-0.907	-0.939	25.864	0.089	0.089	0.000	0.000	0.000	0.000
21	B	22	ASN	0	-0.082	-0.043	28.465	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	23	LYS	1	0.846	0.915	26.639	-0.107	-0.107	0.000	0.000	0.000	0.000
23	B	24	PRO	0	-0.016	0.002	27.814	0.011	0.011	0.000	0.000	0.000	0.000
24	B	25	VAL	0	0.010	-0.011	23.435	0.003	0.003	0.000	0.000	0.000	0.000
25	B	26	ALA	0	0.051	0.026	23.984	0.024	0.024	0.000	0.000	0.000	0.000
26	B	27	SER	0	-0.060	-0.029	23.509	0.015	0.015	0.000	0.000	0.000	0.000
27	B	28	GLY	0	-0.034	-0.023	20.466	0.003	0.003	0.000	0.000	0.000	0.000
28	B	29	TYR	0	-0.020	-0.015	20.346	0.051	0.051	0.000	0.000	0.000	0.000
29	B	30	VAL	0	-0.014	-0.016	21.075	-0.020	-0.020	0.000	0.000	0.000	0.000
30	B	31	ASN	0	0.040	0.023	23.246	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	32	ASN	0	-0.021	0.000	26.020	-0.018	-0.018	0.000	0.000	0.000	0.000
32	B	33	ASN	0	-0.005	0.001	21.455	-0.007	-0.007	0.000	0.000	0.000	0.000
33	B	34	ALA	0	0.027	0.024	24.699	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	35	THR	0	-0.026	-0.055	22.473	-0.008	-0.008	0.000	0.000	0.000	0.000
35	B	36	TYR	0	-0.043	-0.072	18.188	0.004	0.004	0.000	0.000	0.000	0.000
36	B	37	THR	0	0.008	0.008	24.859	0.001	0.001	0.000	0.000	0.000	0.000
37	B	38	LYS	1	0.911	0.961	28.140	-0.087	-0.087	0.000	0.000	0.000	0.000
38	B	39	ALA	0	-0.053	-0.032	26.163	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	40	GLY	0	0.019	0.024	28.154	0.002	0.002	0.000	0.000	0.000	0.000
40	B	41	HIS	0	-0.105	-0.077	22.782	0.034	0.034	0.000	0.000	0.000	0.000
41	B	42	PRO	0	0.008	0.021	25.896	-0.013	-0.013	0.000	0.000	0.000	0.000
42	B	43	PRO	0	0.021	0.009	26.917	0.015	0.015	0.000	0.000	0.000	0.000
43	B	44	ALA	0	0.002	-0.007	24.497	0.014	0.014	0.000	0.000	0.000	0.000
44	B	45	ASP	-1	-0.969	-0.965	24.975	0.269	0.269	0.000	0.000	0.000	0.000
45	B	46	ILE	0	0.037	0.015	25.168	0.035	0.035	0.000	0.000	0.000	0.000
46	B	47	THR	0	-0.048	-0.018	26.743	-0.022	-0.022	0.000	0.000	0.000	0.000
47	B	48	ILE	0	0.040	0.016	27.204	0.021	0.021	0.000	0.000	0.000	0.000
48	B	49	ASN	0	0.016	-0.006	28.952	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	50	GLY	0	-0.056	-0.039	30.309	-0.013	-0.013	0.000	0.000	0.000	0.000
50	B	51	ARG	1	0.907	0.957	32.086	-0.167	-0.167	0.000	0.000	0.000	0.000
51	B	52	VAL	0	0.016	0.007	31.177	0.012	0.012	0.000	0.000	0.000	0.000
52	B	53	VAL	0	-0.039	-0.020	30.528	-0.016	-0.016	0.000	0.000	0.000	0.000
53	B	54	ALA	0	0.029	0.021	31.003	0.011	0.011	0.000	0.000	0.000	0.000
54	B	55	THR	0	0.010	-0.001	30.753	0.003	0.003	0.000	0.000	0.000	0.000
55	B	56	PRO	0	0.027	0.003	26.887	0.002	0.002	0.000	0.000	0.000	0.000
56	B	57	GLU	-1	-0.802	-0.900	28.815	0.162	0.162	0.000	0.000	0.000	0.000
57	B	58	GLU	-1	-0.851	-0.913	31.792	0.146	0.146	0.000	0.000	0.000	0.000
58	B	59	TRP	0	0.030	-0.008	25.168	-0.009	-0.009	0.000	0.000	0.000	0.000
59	B	60	ASP	-1	-0.738	-0.889	28.565	0.181	0.181	0.000	0.000	0.000	0.000
60	B	61	THR	0	-0.121	-0.055	30.737	-0.012	-0.012	0.000	0.000	0.000	0.000
61	B	62	MET	0	0.016	0.017	32.242	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	63	LEU	0	-0.015	0.004	27.098	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	64	LYS	1	0.877	0.932	31.654	-0.125	-0.125	0.000	0.000	0.000	0.000
64	B	65	GLU	-1	-0.899	-0.954	34.501	0.118	0.118	0.000	0.000	0.000	0.000
65	B	66	GLN	0	-0.018	0.006	31.004	0.000	0.000	0.000	0.000	0.000	0.000
66	B	67	ARG	1	0.884	0.945	30.145	-0.139	-0.139	0.000	0.000	0.000	0.000
67	B	68	ALA	0	-0.020	0.002	35.347	-0.010	-0.010	0.000	0.000	0.000	0.000
68	B	76	SER	0	0.027	0.004	41.814	0.002	0.002	0.000	0.000	0.000	0.000
69	B	77	THR	0	-0.030	-0.020	43.434	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	78	LEU	0	-0.017	0.003	38.335	0.001	0.001	0.000	0.000	0.000	0.000
71	B	79	PRO	0	0.029	0.031	41.867	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	80	ILE	0	0.042	0.002	42.066	0.003	0.003	0.000	0.000	0.000	0.000
73	B	81	GLY	0	0.007	0.001	39.541	0.000	0.000	0.000	0.000	0.000	0.000
74	B	82	ARG	1	0.849	0.925	37.237	-0.077	-0.077	0.000	0.000	0.000	0.000
75	B	83	LYS	1	0.857	0.924	29.410	-0.125	-0.125	0.000	0.000	0.000	0.000
76	B	84	PRO	0	0.008	0.001	34.725	0.005	0.005	0.000	0.000	0.000	0.000
77	B	85	VAL	0	0.034	0.019	29.605	0.003	0.003	0.000	0.000	0.000	0.000
78	B	86	ARG	1	0.719	0.842	26.917	-0.147	-0.147	0.000	0.000	0.000	0.000
79	B	87	TYR	0	-0.025	0.003	23.640	0.009	0.009	0.000	0.000	0.000	0.000
80	B	88	ASP	-1	-0.773	-0.859	22.911	0.173	0.173	0.000	0.000	0.000	0.000
81	B	89	VAL	0	-0.043	-0.033	16.539	0.018	0.018	0.000	0.000	0.000	0.000
82	B	90	ASP	-1	-0.851	-0.925	19.261	0.255	0.255	0.000	0.000	0.000	0.000
83	B	91	CYS	0	-0.088	-0.048	15.368	0.018	0.018	0.000	0.000	0.000	0.000
84	B	92	PHE	0	0.007	-0.007	9.209	0.008	0.008	0.000	0.000	0.000	0.000
85	B	93	ASP	-1	-0.926	-0.950	10.522	1.552	1.552	0.000	0.000	0.000	0.000
86	B	94	VAL	0	0.016	0.005	7.194	0.046	0.046	0.000	0.000	0.000	0.000
87	B	95	HIS	1	0.863	0.928	8.547	-0.972	-0.972	0.000	0.000	0.000	0.000
88	B	96	VAL	0	0.008	0.001	6.809	-0.020	-0.020	0.000	0.000	0.000	0.000
89	B	97	ILE	0	0.002	-0.003	9.713	-0.117	-0.117	0.000	0.000	0.000	0.000
90	B	98	ASN	0	0.046	0.014	12.583	-0.152	-0.152	0.000	0.000	0.000	0.000
91	B	99	ALA	0	-0.001	0.001	9.724	0.087	0.087	0.000	0.000	0.000	0.000
92	B	100	ASP	-1	-0.776	-0.870	11.152	0.155	0.155	0.000	0.000	0.000	0.000
93	B	101	TYR	0	-0.011	0.003	13.886	-0.061	-0.061	0.000	0.000	0.000	0.000
94	B	102	ARG	1	0.968	0.961	15.858	-0.217	-0.217	0.000	0.000	0.000	0.000
95	B	103	PHE	0	0.016	0.024	19.026	-0.034	-0.034	0.000	0.000	0.000	0.000
96	B	104	ALA	0	0.034	0.008	20.844	0.016	0.016	0.000	0.000	0.000	0.000
97	B	105	ALA	0	-0.017	0.002	18.731	-0.012	-0.012	0.000	0.000	0.000	0.000
98	B	106	PRO	0	-0.011	-0.007	18.937	-0.023	-0.023	0.000	0.000	0.000	0.000
99	B	107	GLN	0	0.095	0.042	19.902	0.005	0.005	0.000	0.000	0.000	0.000
100	B	108	ARG	1	1.009	0.997	18.778	0.013	0.013	0.000	0.000	0.000	0.000
101	B	109	MET	0	-0.051	-0.016	13.254	-0.039	-0.039	0.000	0.000	0.000	0.000
102	B	110	ILE	0	-0.041	-0.028	15.311	0.009	0.009	0.000	0.000	0.000	0.000
103	B	111	GLU	-1	-0.981	-0.979	16.852	-0.098	-0.098	0.000	0.000	0.000	0.000
104	B	112	GLN	0	-0.006	-0.008	14.616	-0.011	-0.011	0.000	0.000	0.000	0.000
105	B	113	HIS	1	0.760	0.876	10.401	0.198	0.198	0.000	0.000	0.000	0.000
106	B	114	ALA	0	0.114	0.062	11.882	0.120	0.120	0.000	0.000	0.000	0.000
107	B	115	PRO	0	0.008	-0.014	10.985	0.001	0.001	0.000	0.000	0.000	0.000
108	B	116	THR	0	-0.007	-0.005	8.260	0.334	0.334	0.000	0.000	0.000	0.000
109	B	117	ASP	-1	-0.840	-0.919	6.668	-0.936	-0.936	0.000	0.000	0.000	0.000
110	B	118	GLY	0	-0.055	-0.021	5.146	-0.149	-0.149	0.000	0.000	0.000	0.000
111	B	119	VAL	0	0.043	0.055	6.207	0.152	0.152	0.000	0.000	0.000	0.000
112	B	120	ARG	1	0.782	0.884	9.068	-0.099	-0.099	0.000	0.000	0.000	0.000
113	B	121	MET	0	-0.061	-0.023	6.751	0.594	0.594	0.000	0.000	0.000	0.000
114	B	122	MET	0	0.029	0.031	10.702	-0.105	-0.105	0.000	0.000	0.000	0.000
115	B	123	MET	0	-0.080	-0.045	9.152	0.416	0.416	0.000	0.000	0.000	0.000
116	B	124	ALA	0	0.046	0.033	12.010	-0.220	-0.220	0.000	0.000	0.000	0.000
117	B	125	LEU	0	-0.047	-0.025	11.623	0.234	0.234	0.000	0.000	0.000	0.000
118	B	126	THR	0	0.010	0.012	13.865	-0.164	-0.164	0.000	0.000	0.000	0.000
119	B	127	VAL	0	0.026	-0.009	14.813	0.091	0.091	0.000	0.000	0.000	0.000
120	B	128	SER	0	-0.001	0.007	17.139	-0.044	-0.044	0.000	0.000	0.000	0.000
121	B	129	GLY	0	0.073	0.041	19.462	0.014	0.014	0.000	0.000	0.000	0.000
122	B	130	SER	0	-0.032	-0.001	22.165	-0.017	-0.017	0.000	0.000	0.000	0.000
123	B	131	VAL	0	-0.035	-0.012	25.578	0.005	0.005	0.000	0.000	0.000	0.000
124	B	132	TYR	0	-0.012	-0.017	26.846	-0.012	-0.012	0.000	0.000	0.000	0.000
125	B	133	PHE	0	0.011	-0.007	30.909	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	134	GLY	0	0.061	0.014	34.200	-0.005	-0.005	0.000	0.000	0.000	0.000
127	B	135	ALA	0	0.007	0.030	32.791	-0.006	-0.006	0.000	0.000	0.000	0.000
128	B	136	SER	0	-0.035	-0.077	34.768	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	137	PRO	0	-0.066	-0.044	32.037	0.007	0.007	0.000	0.000	0.000	0.000
130	B	138	ARG	1	0.919	0.951	29.503	-0.053	-0.053	0.000	0.000	0.000	0.000
131	B	139	SER	0	0.027	0.044	30.510	0.002	0.002	0.000	0.000	0.000	0.000
132	B	140	THR	0	-0.003	-0.015	27.746	0.005	0.005	0.000	0.000	0.000	0.000
133	B	141	ASP	-1	-0.882	-0.949	31.000	0.096	0.096	0.000	0.000	0.000	0.000
134	B	142	ASP	-1	-0.743	-0.807	34.521	0.086	0.086	0.000	0.000	0.000	0.000
135	B	143	TYR	0	-0.048	-0.031	33.367	0.000	0.000	0.000	0.000	0.000	0.000
136	B	144	VAL	0	-0.019	0.006	35.912	-0.004	-0.004	0.000	0.000	0.000	0.000
137	B	145	ILE	0	-0.005	-0.010	34.292	0.001	0.001	0.000	0.000	0.000	0.000
138	B	146	LYS	1	0.961	0.992	28.345	-0.170	-0.170	0.000	0.000	0.000	0.000
139	B	147	GLN	0	-0.047	-0.018	29.922	0.003	0.003	0.000	0.000	0.000	0.000
140	B	148	HIS	0	0.037	0.027	23.438	0.010	0.010	0.000	0.000	0.000	0.000
141	B	149	PHE	0	-0.022	-0.023	20.819	-0.009	-0.009	0.000	0.000	0.000	0.000
142	B	150	ASN	0	0.005	-0.014	20.610	0.051	0.051	0.000	0.000	0.000	0.000
143	B	151	ASP	-1	-0.752	-0.841	19.839	0.346	0.346	0.000	0.000	0.000	0.000
144	B	152	VAL	0	-0.043	-0.020	18.283	0.061	0.061	0.000	0.000	0.000	0.000
145	B	153	PHE	0	0.030	-0.006	16.476	-0.053	-0.053	0.000	0.000	0.000	0.000
146	B	154	ILE	0	0.001	0.006	16.286	0.116	0.116	0.000	0.000	0.000	0.000
147	B	155	LEU	0	-0.040	-0.018	12.748	-0.069	-0.069	0.000	0.000	0.000	0.000
148	B	156	VAL	0	0.035	0.021	14.619	0.114	0.114	0.000	0.000	0.000	0.000
149	B	157	PRO	0	0.010	0.005	13.485	-0.025	-0.025	0.000	0.000	0.000	0.000
150	B	158	ASN	0	0.036	0.036	15.016	-0.062	-0.062	0.000	0.000	0.000	0.000
151	B	159	TRP	0	0.053	0.001	15.115	-0.036	-0.036	0.000	0.000	0.000	0.000
152	B	160	ASP	-1	-0.827	-0.865	18.373	0.080	0.080	0.000	0.000	0.000	0.000
153	B	161	VAL	0	-0.056	-0.022	15.425	-0.030	-0.030	0.000	0.000	0.000	0.000
154	B	162	LEU	0	-0.035	-0.021	11.308	-0.048	-0.048	0.000	0.000	0.000	0.000
155	B	163	GLU	-1	-0.834	-0.898	11.092	-0.225	-0.225	0.000	0.000	0.000	0.000
156	B	164	LYS	1	0.876	0.946	14.794	-0.034	-0.034	0.000	0.000	0.000	0.000
157	B	165	PRO	0	0.031	0.014	18.391	-0.007	-0.007	0.000	0.000	0.000	0.000
158	B	166	GLY	0	0.011	-0.003	19.479	0.016	0.016	0.000	0.000	0.000	0.000
159	B	167	ALA	0	-0.031	-0.006	17.988	0.014	0.014	0.000	0.000	0.000	0.000
160	B	168	ARG	1	0.943	0.972	17.643	0.099	0.099	0.000	0.000	0.000	0.000
161	B	169	SER	0	-0.008	0.003	17.602	0.010	0.010	0.000	0.000	0.000	0.000
162	B	170	GLY	0	0.059	0.026	18.887	-0.006	-0.006	0.000	0.000	0.000	0.000
163	B	171	ARG	1	0.907	0.965	13.384	-0.392	-0.392	0.000	0.000	0.000	0.000
164	B	172	LYS	1	1.003	0.994	10.032	-0.009	-0.009	0.000	0.000	0.000	0.000
165	B	173	TYR	0	-0.027	-0.029	9.387	0.036	0.036	0.000	0.000	0.000	0.000
166	B	174	LEU	0	-0.033	-0.011	14.444	-0.026	-0.026	0.000	0.000	0.000	0.000
167	B	175	ILE	0	0.001	0.000	17.798	0.074	0.074	0.000	0.000	0.000	0.000
168	B	176	ALA	0	0.012	0.008	19.329	-0.052	-0.052	0.000	0.000	0.000	0.000
169	B	177	SER	0	-0.009	-0.006	20.331	-0.033	-0.033	0.000	0.000	0.000	0.000
170	B	178	HIS	0	-0.027	-0.020	20.519	0.045	0.045	0.000	0.000	0.000	0.000
171	B	179	LYS	1	0.924	0.975	22.270	-0.387	-0.387	0.000	0.000	0.000	0.000
172	B	180	TYR	0	0.057	0.029	23.022	0.023	0.023	0.000	0.000	0.000	0.000
173	B	181	ARG	1	0.905	0.953	25.126	-0.269	-0.269	0.000	0.000	0.000	0.000
174	B	182	ALA	0	0.050	0.035	26.116	0.015	0.015	0.000	0.000	0.000	0.000
175	B	183	TYR	0	0.000	0.011	26.358	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:LEU)