FMO DATABASE

FMODB ID: MV15Z

Calculation Name: 3NNC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NNC

Chain ID: A

ChEMBL ID:

UniProt ID: Q92879

Base Structure: X-ray

Registration Date: 2023-09-19

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	175
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1586581.068375
FMO2-HF: Nuclear repulsion	1514442.834677
FMO2-HF: Total energy	-72138.233699
FMO2-MP2: Total energy	-72338.088271

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:13:SER)

Summations of interaction energy for fragment #1(A:13:SER)

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.
-11.299	-6.997	6.051	-4.08	-6.271	0.012

Interaction energy analysis for fragmet #1(A:13:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.028

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	15	ALA	0	0.016	0.005	3.872	-0.687	0.638	0.001	-0.752	-0.574	0.000
4	A	16	ILE	0	-0.036	-0.017	5.902	0.853	0.853	0.000	0.000	0.000	0.000
5	A	17	LYS	1	0.820	0.913	7.645	-0.701	-0.701	0.000	0.000	0.000	0.000
6	A	18	MET	0	0.002	0.016	10.130	0.140	0.140	0.000	0.000	0.000	0.000
7	A	19	PHE	0	-0.012	-0.025	12.429	-0.103	-0.103	0.000	0.000	0.000	0.000
8	A	20	VAL	0	0.016	-0.001	16.045	0.026	0.026	0.000	0.000	0.000	0.000
9	A	21	GLY	0	0.010	0.002	18.383	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	22	GLN	0	0.001	-0.001	22.082	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	23	VAL	0	0.033	0.020	22.053	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	24	PRO	0	0.033	0.009	24.952	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	25	ARG	1	0.877	0.919	28.138	-0.142	-0.142	0.000	0.000	0.000	0.000
14	A	26	THR	0	0.012	-0.001	30.085	0.001	0.001	0.000	0.000	0.000	0.000
15	A	27	TRP	0	-0.004	0.002	22.385	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	28	SER	0	-0.035	-0.040	26.014	0.005	0.005	0.000	0.000	0.000	0.000
17	A	29	GLU	-1	-0.724	-0.860	21.915	0.175	0.175	0.000	0.000	0.000	0.000
18	A	30	LYS	1	0.860	0.942	21.250	-0.070	-0.070	0.000	0.000	0.000	0.000
19	A	31	ASP	-1	-0.792	-0.864	22.208	0.096	0.096	0.000	0.000	0.000	0.000
20	A	32	LEU	0	0.016	-0.005	19.569	0.006	0.006	0.000	0.000	0.000	0.000
21	A	33	ARG	1	0.818	0.916	15.596	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	34	GLU	-1	-0.846	-0.940	17.685	0.067	0.067	0.000	0.000	0.000	0.000
23	A	35	LEU	0	-0.070	-0.015	18.539	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	36	PHE	0	0.033	-0.009	14.125	0.018	0.018	0.000	0.000	0.000	0.000
25	A	37	GLU	-1	-0.769	-0.886	13.633	0.045	0.045	0.000	0.000	0.000	0.000
26	A	38	GLN	0	-0.104	-0.049	14.212	-0.065	-0.065	0.000	0.000	0.000	0.000
27	A	39	TYR	0	-0.028	-0.016	11.955	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	40	GLY	0	0.011	0.005	9.201	0.040	0.040	0.000	0.000	0.000	0.000
29	A	41	ALA	0	-0.004	0.007	10.000	0.078	0.078	0.000	0.000	0.000	0.000
30	A	42	VAL	0	-0.021	-0.019	9.909	0.075	0.075	0.000	0.000	0.000	0.000
31	A	43	TYR	0	-0.014	0.009	12.073	-0.062	-0.062	0.000	0.000	0.000	0.000
32	A	44	GLU	-1	-0.814	-0.886	13.652	0.345	0.345	0.000	0.000	0.000	0.000
33	A	45	ILE	0	0.005	0.005	15.596	0.053	0.053	0.000	0.000	0.000	0.000
34	A	46	ASN	0	-0.076	-0.043	18.374	-0.040	-0.040	0.000	0.000	0.000	0.000
35	A	47	VAL	0	0.027	0.009	20.605	0.026	0.026	0.000	0.000	0.000	0.000
36	A	48	LEU	0	-0.011	0.010	20.840	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	49	ARG	1	0.808	0.862	24.540	-0.174	-0.174	0.000	0.000	0.000	0.000
38	A	50	ASP	-1	-0.827	-0.891	28.253	0.149	0.149	0.000	0.000	0.000	0.000
39	A	51	ARG	1	0.938	0.942	31.163	-0.129	-0.129	0.000	0.000	0.000	0.000
40	A	52	SER	0	-0.018	-0.012	34.135	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	53	GLN	0	-0.018	-0.004	36.801	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	54	ASN	0	0.001	0.019	37.434	0.006	0.006	0.000	0.000	0.000	0.000
43	A	55	PRO	0	0.011	0.008	36.785	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	56	PRO	0	0.019	-0.013	32.645	0.004	0.004	0.000	0.000	0.000	0.000
45	A	57	GLN	0	0.015	0.030	32.460	0.002	0.002	0.000	0.000	0.000	0.000
46	A	58	SER	0	0.047	0.035	27.203	0.014	0.014	0.000	0.000	0.000	0.000
47	A	59	LYS	1	0.880	0.904	26.861	-0.182	-0.182	0.000	0.000	0.000	0.000
48	A	60	GLY	0	0.003	0.012	26.987	0.002	0.002	0.000	0.000	0.000	0.000
49	A	61	CYS	0	-0.059	-0.022	22.054	0.009	0.009	0.000	0.000	0.000	0.000
50	A	62	CYS	0	-0.033	-0.005	19.581	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	63	PHE	0	0.019	0.001	16.029	0.039	0.039	0.000	0.000	0.000	0.000
52	A	64	VAL	0	0.016	0.010	12.962	-0.064	-0.064	0.000	0.000	0.000	0.000
53	A	65	THR	0	-0.043	-0.023	11.110	0.153	0.153	0.000	0.000	0.000	0.000
54	A	66	PHE	0	0.055	0.024	7.848	-0.123	-0.123	0.000	0.000	0.000	0.000
55	A	67	TYR	0	0.034	-0.003	7.610	0.201	0.201	0.000	0.000	0.000	0.000
56	A	68	THR	0	-0.012	0.007	2.121	-0.982	-0.340	1.238	-0.790	-1.090	0.002
57	A	69	ARG	1	0.807	0.877	2.188	-2.740	-1.636	2.652	-1.240	-2.515	-0.001
58	A	70	LYS	1	0.816	0.894	2.489	-5.218	-4.178	2.144	-1.187	-1.996	0.010
59	A	71	ALA	0	0.051	0.030	4.206	-1.304	-1.113	0.016	-0.111	-0.096	0.001
60	A	72	ALA	0	0.006	0.006	6.562	-0.305	-0.305	0.000	0.000	0.000	0.000
61	A	73	LEU	0	0.013	0.010	7.125	-0.389	-0.389	0.000	0.000	0.000	0.000
62	A	74	GLU	-1	-0.811	-0.886	8.036	-0.307	-0.307	0.000	0.000	0.000	0.000
63	A	75	ALA	0	0.023	0.005	10.361	-0.151	-0.151	0.000	0.000	0.000	0.000
64	A	76	GLN	0	-0.074	-0.052	11.446	0.007	0.007	0.000	0.000	0.000	0.000
65	A	77	ASN	0	0.001	-0.017	11.373	-0.089	-0.089	0.000	0.000	0.000	0.000
66	A	78	ALA	0	-0.007	0.014	14.406	-0.067	-0.067	0.000	0.000	0.000	0.000
67	A	79	LEU	0	-0.044	-0.031	16.098	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	80	HIS	0	0.012	0.019	16.243	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	81	ASN	0	-0.062	-0.045	18.241	-0.041	-0.041	0.000	0.000	0.000	0.000
70	A	82	MET	0	0.024	0.030	19.229	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	83	LYS	1	0.938	0.971	20.898	-0.159	-0.159	0.000	0.000	0.000	0.000
72	A	84	VAL	0	0.003	0.022	23.223	0.019	0.019	0.000	0.000	0.000	0.000
73	A	85	LEU	0	-0.003	0.008	22.563	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	86	PRO	0	0.004	-0.017	26.557	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	87	GLY	0	0.027	0.018	29.941	0.003	0.003	0.000	0.000	0.000	0.000
76	A	88	MET	0	-0.076	-0.007	27.107	0.004	0.004	0.000	0.000	0.000	0.000
77	A	89	HIS	0	-0.034	-0.034	30.342	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	90	HIS	0	0.026	0.021	26.929	0.003	0.003	0.000	0.000	0.000	0.000
79	A	91	PRO	0	0.004	0.009	23.503	0.000	0.000	0.000	0.000	0.000	0.000
80	A	92	ILE	0	0.021	0.002	18.818	0.012	0.012	0.000	0.000	0.000	0.000
81	A	93	GLN	0	-0.038	-0.011	19.844	0.027	0.027	0.000	0.000	0.000	0.000
82	A	94	MET	0	-0.023	-0.011	13.734	0.026	0.026	0.000	0.000	0.000	0.000
83	A	95	LYS	1	0.832	0.916	13.534	-0.518	-0.518	0.000	0.000	0.000	0.000
84	A	96	PRO	0	0.097	0.034	9.837	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	97	ALA	0	0.005	0.008	12.013	-0.141	-0.141	0.000	0.000	0.000	0.000
86	A	98	ASP	-1	-0.810	-0.897	14.031	0.542	0.542	0.000	0.000	0.000	0.000
87	A	99	SER	0	0.022	0.007	14.379	-0.032	-0.032	0.000	0.000	0.000	0.000
88	A	100	GLU	-1	-0.802	-0.880	9.018	1.591	1.591	0.000	0.000	0.000	0.000
89	A	101	LYS	1	0.813	0.900	12.116	-0.384	-0.384	0.000	0.000	0.000	0.000
90	A	102	ASN	0	0.067	0.043	11.685	-0.162	-0.162	0.000	0.000	0.000	0.000
91	A	103	ASN	0	0.012	-0.007	14.359	-0.147	-0.147	0.000	0.000	0.000	0.000
92	A	104	ALA	0	0.028	0.026	16.545	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	105	VAL	0	0.012	0.006	18.945	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	106	GLU	-1	-0.868	-0.953	21.580	0.312	0.312	0.000	0.000	0.000	0.000
95	A	107	ASP	-1	-0.854	-0.898	21.702	0.258	0.258	0.000	0.000	0.000	0.000
96	A	108	ARG	1	0.684	0.798	18.542	-0.346	-0.346	0.000	0.000	0.000	0.000
97	A	109	LYS	1	0.784	0.895	23.326	-0.218	-0.218	0.000	0.000	0.000	0.000
98	A	110	LEU	0	0.019	0.013	26.278	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	111	PHE	0	-0.016	-0.020	29.639	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	112	ILE	0	0.012	0.007	32.235	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	113	GLY	0	0.014	-0.008	35.596	0.000	0.000	0.000	0.000	0.000	0.000
102	A	114	MET	0	-0.041	0.003	39.355	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	115	ILE	0	0.048	0.022	37.702	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	116	SER	0	0.041	0.003	41.746	0.000	0.000	0.000	0.000	0.000	0.000
105	A	117	LYS	1	0.867	0.921	42.867	-0.062	-0.062	0.000	0.000	0.000	0.000
106	A	118	LYS	1	0.879	0.916	44.386	-0.042	-0.042	0.000	0.000	0.000	0.000
107	A	119	CYS	0	-0.043	0.012	39.378	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	120	THR	0	0.003	-0.022	37.562	0.005	0.005	0.000	0.000	0.000	0.000
109	A	121	GLU	-1	-0.778	-0.872	30.498	0.103	0.103	0.000	0.000	0.000	0.000
110	A	122	ASN	0	0.012	-0.012	33.471	0.003	0.003	0.000	0.000	0.000	0.000
111	A	123	ASP	-1	-0.769	-0.870	34.431	0.058	0.058	0.000	0.000	0.000	0.000
112	A	124	ILE	0	0.011	-0.001	32.870	0.000	0.000	0.000	0.000	0.000	0.000
113	A	125	ARG	1	0.838	0.905	26.186	-0.107	-0.107	0.000	0.000	0.000	0.000
114	A	126	VAL	0	0.021	0.009	31.221	0.001	0.001	0.000	0.000	0.000	0.000
115	A	127	MET	0	-0.042	-0.021	33.364	0.000	0.000	0.000	0.000	0.000	0.000
116	A	128	PHE	0	0.015	0.006	30.211	0.002	0.002	0.000	0.000	0.000	0.000
117	A	129	SER	0	-0.010	-0.017	28.446	0.004	0.004	0.000	0.000	0.000	0.000
118	A	130	SER	0	-0.010	0.000	28.316	0.000	0.000	0.000	0.000	0.000	0.000
119	A	131	PHE	0	-0.035	-0.019	28.401	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	132	GLY	0	0.019	-0.024	24.534	0.013	0.013	0.000	0.000	0.000	0.000
121	A	133	GLN	0	0.024	0.016	20.123	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	134	ILE	0	-0.003	-0.006	22.950	0.021	0.021	0.000	0.000	0.000	0.000
123	A	135	GLU	-1	-0.795	-0.871	19.831	0.280	0.280	0.000	0.000	0.000	0.000
124	A	136	GLU	-1	-0.851	-0.895	22.788	0.182	0.182	0.000	0.000	0.000	0.000
125	A	137	CYS	0	-0.026	-0.002	25.994	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	138	ARG	1	0.872	0.919	29.709	-0.113	-0.113	0.000	0.000	0.000	0.000
127	A	139	ILE	0	0.014	0.008	32.388	0.002	0.002	0.000	0.000	0.000	0.000
128	A	140	LEU	0	-0.019	0.007	34.969	0.000	0.000	0.000	0.000	0.000	0.000
129	A	141	ARG	1	0.891	0.930	37.778	-0.076	-0.076	0.000	0.000	0.000	0.000
130	A	142	GLY	0	0.001	0.007	40.745	0.004	0.004	0.000	0.000	0.000	0.000
131	A	143	PRO	0	0.003	0.003	42.965	0.002	0.002	0.000	0.000	0.000	0.000
132	A	144	ASP	-1	-0.862	-0.932	44.527	0.058	0.058	0.000	0.000	0.000	0.000
133	A	145	GLY	0	0.008	0.013	42.767	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	146	LEU	0	0.006	0.001	43.114	0.002	0.002	0.000	0.000	0.000	0.000
135	A	147	SER	0	0.005	0.015	41.662	0.005	0.005	0.000	0.000	0.000	0.000
136	A	148	ARG	1	0.955	0.954	40.803	-0.086	-0.086	0.000	0.000	0.000	0.000
137	A	149	GLY	0	-0.034	-0.012	42.089	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	150	CYS	0	-0.042	-0.016	38.049	0.001	0.001	0.000	0.000	0.000	0.000
139	A	151	ALA	0	0.002	-0.005	34.289	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	152	PHE	0	0.015	0.015	29.878	0.004	0.004	0.000	0.000	0.000	0.000
141	A	153	VAL	0	0.025	0.003	27.779	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	154	THR	0	-0.045	-0.025	22.527	0.004	0.004	0.000	0.000	0.000	0.000
143	A	155	PHE	0	0.056	0.033	23.334	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	156	THR	0	0.033	0.010	17.779	0.017	0.017	0.000	0.000	0.000	0.000
145	A	157	THR	0	0.010	0.001	17.196	0.039	0.039	0.000	0.000	0.000	0.000
146	A	158	ARG	1	0.882	0.924	19.785	-0.263	-0.263	0.000	0.000	0.000	0.000
147	A	159	ALA	0	0.008	0.008	21.764	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	160	MET	0	-0.034	0.036	21.225	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	161	ALA	0	0.056	0.041	24.625	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	162	GLN	0	-0.006	-0.018	26.301	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	163	THR	0	-0.036	-0.027	26.907	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	164	ALA	0	0.025	0.010	28.938	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	165	ILE	0	-0.034	-0.019	30.105	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	166	LYS	1	0.881	0.937	32.245	-0.100	-0.100	0.000	0.000	0.000	0.000
155	A	167	ALA	0	0.011	0.015	33.586	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	168	MET	0	0.005	0.006	34.272	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	169	HIS	0	0.007	0.011	36.213	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	170	GLN	0	-0.071	-0.048	37.856	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	171	ALA	0	0.011	0.024	39.517	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	172	GLN	0	0.004	0.001	40.961	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	173	THR	0	0.013	0.016	43.396	0.004	0.004	0.000	0.000	0.000	0.000
162	A	174	MET	0	-0.007	0.016	41.355	0.000	0.000	0.000	0.000	0.000	0.000
163	A	175	GLU	-1	-0.771	-0.889	45.646	0.043	0.043	0.000	0.000	0.000	0.000
164	A	176	GLY	0	-0.001	-0.003	47.308	0.002	0.002	0.000	0.000	0.000	0.000
165	A	177	CYS	0	-0.107	-0.024	45.448	0.003	0.003	0.000	0.000	0.000	0.000
166	A	178	SER	0	0.035	0.010	47.821	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	179	SER	0	-0.024	-0.025	46.421	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	180	PRO	0	0.017	0.006	44.067	0.001	0.001	0.000	0.000	0.000	0.000
169	A	181	MET	0	0.004	0.004	38.084	0.004	0.004	0.000	0.000	0.000	0.000
170	A	182	VAL	0	-0.009	0.002	37.726	0.001	0.001	0.000	0.000	0.000	0.000
171	A	183	VAL	0	-0.014	-0.013	33.237	0.003	0.003	0.000	0.000	0.000	0.000
172	A	184	LYS	1	0.810	0.892	33.380	-0.127	-0.127	0.000	0.000	0.000	0.000
173	A	185	PHE	0	0.041	0.008	25.716	0.002	0.002	0.000	0.000	0.000	0.000
174	A	186	ALA	0	-0.033	-0.022	29.099	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	187	ASP	-1	-0.824	-0.876	29.981	0.145	0.145	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:SER)