FMO DATABASE

FMODB ID: 6Y3NZ

Calculation Name: 3ENP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ENP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y3C4

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	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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1859679.717272
FMO2-HF: Nuclear repulsion	1790557.525103
FMO2-HF: Total energy	-69122.192169
FMO2-MP2: Total energy	-69322.980799

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:1:MET)

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

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.
-4.231	-2.103	11.988	-4.758	-9.359	-0.008

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.038

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	3	LEU	0	-0.008	-0.011	3.884	0.046	2.068	0.087	-0.818	-1.291	-0.003
4	A	4	THR	0	-0.029	-0.017	6.853	-0.155	-0.155	0.000	0.000	0.000	0.000
5	A	5	HIS	0	-0.004	0.003	9.734	-0.049	-0.049	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.082	0.052	13.168	0.036	0.036	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.064	-0.040	16.539	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.967	-0.984	19.497	0.073	0.073	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.013	-0.012	22.203	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.036	-0.022	22.920	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.052	0.031	19.961	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.862	-0.937	18.905	0.131	0.131	0.000	0.000	0.000	0.000
13	A	13	CYS	0	-0.062	-0.028	19.198	0.015	0.015	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.926	0.968	13.287	-0.278	-0.278	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.017	-0.008	13.459	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.011	0.002	8.240	0.052	0.052	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.035	-0.016	8.436	-0.081	-0.081	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.035	0.011	5.143	-0.102	-0.102	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.035	-0.008	4.253	-0.038	0.054	-0.001	-0.007	-0.084	0.000
20	A	20	PHE	0	0.029	0.006	4.633	0.185	0.313	-0.001	-0.006	-0.121	0.000
21	A	21	LYS	1	0.903	0.960	7.286	0.261	0.261	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.900	-0.952	9.639	0.030	0.030	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.055	-0.027	11.333	0.041	0.041	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.959	0.967	13.689	-0.108	-0.108	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.050	0.029	15.868	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.072	0.046	16.682	0.018	0.018	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.013	-0.017	17.697	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.859	-0.929	20.544	0.140	0.140	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.023	-0.011	14.201	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.929	0.971	18.328	-0.091	-0.091	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.782	0.884	20.481	-0.146	-0.146	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.972	0.981	17.988	-0.277	-0.277	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.019	0.016	19.215	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.107	-0.061	20.734	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.898	-0.955	24.383	0.139	0.139	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.021	0.033	22.567	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.055	-0.023	22.050	0.014	0.014	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.057	-0.027	14.424	0.026	0.026	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.844	-0.907	15.913	0.318	0.318	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.003	-0.019	14.918	0.036	0.036	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.089	-0.052	15.463	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.018	0.002	13.974	0.015	0.015	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.004	-0.023	13.754	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.037	0.011	13.584	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.023	0.007	11.030	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.053	-0.022	13.177	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.004	-0.012	15.976	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.036	-0.016	13.194	0.018	0.018	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.010	0.001	14.456	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.845	-0.928	13.700	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.031	0.013	10.295	0.010	0.010	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.011	0.009	12.951	0.029	0.029	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.047	0.017	16.176	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.010	-0.017	12.715	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.006	0.006	14.026	0.015	0.015	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.021	0.028	17.303	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.005	0.003	18.909	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.016	0.012	17.471	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.064	0.019	19.596	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.939	0.988	22.168	-0.065	-0.065	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.020	-0.017	22.152	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.035	0.011	21.355	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	HIS	0	-0.005	-0.012	24.376	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.009	0.005	27.271	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.000	-0.016	25.428	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.825	0.910	25.394	-0.123	-0.123	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.025	-0.009	29.520	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.026	0.001	31.368	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.914	0.959	31.879	-0.061	-0.061	0.000	0.000	0.000	0.000
70	A	70	MET	0	-0.043	0.002	26.537	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.907	0.939	28.949	-0.062	-0.062	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.063	-0.067	26.416	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.959	0.961	28.032	-0.091	-0.091	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.024	0.002	23.768	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.126	0.066	20.964	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.027	0.019	18.863	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.011	-0.011	20.138	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.760	-0.824	22.778	0.079	0.079	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.019	0.015	17.090	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.003	-0.001	18.255	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.049	-0.031	20.293	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.079	-0.064	22.135	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.032	0.038	17.054	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.031	0.022	21.498	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.058	0.021	24.583	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.033	-0.007	27.620	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.099	0.044	29.058	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.019	0.007	31.277	0.007	0.007	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.106	0.044	27.782	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.056	-0.030	27.443	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.951	-1.007	27.707	0.037	0.037	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.038	0.023	24.872	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.038	0.008	22.789	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.897	0.970	22.444	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.926	0.967	23.108	-0.028	-0.028	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.045	0.021	19.086	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.018	0.024	18.065	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.012	0.015	15.171	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.076	-0.063	18.357	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.009	-0.031	19.865	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.011	-0.005	21.083	0.013	0.013	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.797	-0.870	16.241	0.040	0.040	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.003	-0.012	15.366	0.011	0.011	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.018	-0.011	11.553	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.007	-0.004	10.501	0.010	0.010	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.027	0.019	8.129	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.002	0.000	9.133	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.000	-0.001	9.957	0.027	0.027	0.000	0.000	0.000	0.000
109	A	109	TYR	0	0.035	0.013	10.287	0.051	0.051	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.001	-0.007	14.157	0.019	0.019	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.909	-0.940	14.128	0.481	0.481	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.782	-0.855	17.719	0.128	0.128	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.057	-0.063	20.502	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.869	-0.904	22.279	0.114	0.114	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.794	0.870	21.212	-0.165	-0.165	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.052	-0.048	17.344	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.027	0.045	13.507	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.015	-0.020	12.685	0.090	0.090	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.048	-0.043	6.928	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.832	-0.902	10.293	0.767	0.767	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.054	0.045	11.180	-0.059	-0.059	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.001	0.015	11.211	-0.041	-0.041	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.027	-0.026	6.687	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.080	-0.060	10.376	-0.099	-0.099	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.021	0.008	13.518	-0.120	-0.120	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.073	-0.036	10.489	-0.111	-0.111	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.884	-0.918	12.580	0.288	0.288	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.087	-0.079	11.531	-0.079	-0.079	0.000	0.000	0.000	0.000
129	A	129	HIS	0	0.048	0.038	5.977	0.312	0.312	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.005	0.005	2.629	-0.706	-0.244	1.626	-0.906	-1.182	0.006
131	A	131	VAL	0	-0.034	-0.009	3.504	-1.711	-0.464	0.044	-0.566	-0.725	-0.003
132	A	132	SER	0	-0.014	-0.014	2.136	-6.034	-5.690	10.081	-5.103	-5.323	-0.010
133	A	133	LEU	0	0.110	0.037	2.971	2.570	0.403	0.152	2.648	-0.633	0.002
134	A	134	LYS	1	0.886	0.955	5.079	0.267	0.267	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.031	0.017	6.525	0.176	0.176	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.016	0.011	8.321	0.051	0.051	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.002	-0.016	10.088	0.051	0.051	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.947	-0.972	11.142	-0.324	-0.324	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.037	-0.011	9.744	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.078	-0.009	13.838	0.044	0.044	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.067	0.026	15.932	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.097	0.035	19.520	0.012	0.012	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.009	-0.010	21.573	0.007	0.007	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.868	-0.923	21.905	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.031	0.027	19.395	0.008	0.008	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.820	0.895	22.546	0.034	0.034	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.822	0.908	26.045	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.078	-0.044	22.630	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.012	-0.025	21.141	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.893	0.967	26.646	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.055	0.052	24.873	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.041	0.027	29.347	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.061	0.014	29.784	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.079	-0.031	29.921	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.850	-0.914	26.191	-0.034	-0.034	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.883	-0.937	26.686	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.001	0.042	23.146	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.070	0.034	17.175	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.009	0.004	20.585	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.086	-0.004	21.559	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.052	-0.043	22.646	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.005	-0.003	17.942	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.846	-0.909	21.626	0.012	0.012	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.016	-0.012	24.645	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.046	-0.024	20.754	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.009	-0.001	20.496	0.007	0.007	0.000	0.000	0.000	0.000
167	A	167	CYS	0	-0.018	-0.006	24.369	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.804	0.879	26.303	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.074	-0.038	20.506	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.048	-0.016	25.983	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.073	-0.044	28.441	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.789	0.917	26.539	-0.053	-0.053	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.998	-1.011	30.899	0.047	0.047	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.034	0.016	32.694	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.032	0.006	34.619	0.000	0.000	0.000	0.000	0.000	0.000

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