FMO DATABASE

FMODB ID: ZY21N

Calculation Name: 5B26-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5B26

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Z2G6

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	175
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1671594.421419
FMO2-HF: Nuclear repulsion	1603882.027655
FMO2-HF: Total energy	-67712.393765
FMO2-MP2: Total energy	-67909.817771

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:351:ACE )

Summations of interaction energy for fragment #1(A:351:ACE )

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.
1.234	4.091	2.694	-2.922	-2.628	-0.019

Interaction energy analysis for fragmet #1(A:351:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.018

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	353	GLU	-1	-0.915	-0.957	3.454	0.462	1.633	0.002	-0.594	-0.579	0.000
4	A	354	GLU	-1	-0.912	-0.980	2.486	2.467	4.120	2.692	-2.297	-2.047	-0.019
5	A	355	ASP	-1	-0.812	-0.905	4.476	-2.778	-2.745	0.000	-0.031	-0.002	0.000
6	A	356	LEU	0	-0.043	-0.020	6.279	0.372	0.372	0.000	0.000	0.000	0.000
7	A	357	ILE	0	-0.037	-0.010	7.315	0.154	0.154	0.000	0.000	0.000	0.000
8	A	358	GLN	0	0.027	0.019	8.441	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	359	TYR	0	-0.015	-0.007	10.200	0.071	0.071	0.000	0.000	0.000	0.000
10	A	360	TYR	0	0.009	-0.008	12.209	0.066	0.066	0.000	0.000	0.000	0.000
11	A	361	GLN	0	-0.009	-0.012	11.885	0.016	0.016	0.000	0.000	0.000	0.000
12	A	362	PHE	0	0.008	0.011	14.222	0.029	0.029	0.000	0.000	0.000	0.000
13	A	363	LEU	0	-0.011	-0.018	16.041	0.025	0.025	0.000	0.000	0.000	0.000
14	A	364	ALA	0	-0.033	-0.012	17.828	0.021	0.021	0.000	0.000	0.000	0.000
15	A	365	GLU	-1	-0.974	-0.982	18.047	-0.082	-0.082	0.000	0.000	0.000	0.000
16	A	366	LYS	1	0.859	0.935	20.287	0.123	0.123	0.000	0.000	0.000	0.000
17	A	367	GLY	0	-0.013	-0.001	22.460	0.003	0.003	0.000	0.000	0.000	0.000
18	A	368	ASP	-1	-0.884	-0.934	20.905	-0.111	-0.111	0.000	0.000	0.000	0.000
19	A	369	VAL	0	0.053	0.010	22.441	0.004	0.004	0.000	0.000	0.000	0.000
20	A	370	GLN	0	0.007	-0.010	21.707	0.006	0.006	0.000	0.000	0.000	0.000
21	A	371	ALA	0	-0.001	0.016	17.987	0.005	0.005	0.000	0.000	0.000	0.000
22	A	372	GLN	0	-0.007	-0.001	19.139	0.013	0.013	0.000	0.000	0.000	0.000
23	A	373	VAL	0	-0.013	-0.008	21.282	0.012	0.012	0.000	0.000	0.000	0.000
24	A	374	GLY	0	-0.005	-0.002	19.003	0.011	0.011	0.000	0.000	0.000	0.000
25	A	375	LEU	0	-0.011	-0.012	13.884	0.016	0.016	0.000	0.000	0.000	0.000
26	A	376	GLY	0	0.043	0.025	17.610	0.020	0.020	0.000	0.000	0.000	0.000
27	A	377	GLN	0	-0.024	-0.015	20.068	0.016	0.016	0.000	0.000	0.000	0.000
28	A	378	LEU	0	-0.035	-0.027	13.467	0.011	0.011	0.000	0.000	0.000	0.000
29	A	379	HIS	0	-0.070	-0.020	15.348	0.002	0.002	0.000	0.000	0.000	0.000
30	A	380	LEU	0	-0.009	-0.002	18.659	0.009	0.009	0.000	0.000	0.000	0.000
31	A	381	HIS	0	-0.004	-0.007	20.056	0.007	0.007	0.000	0.000	0.000	0.000
32	A	382	GLY	0	-0.015	0.019	16.847	0.012	0.012	0.000	0.000	0.000	0.000
33	A	383	GLY	0	-0.035	-0.033	15.046	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	384	ARG	1	0.913	0.946	11.354	0.084	0.084	0.000	0.000	0.000	0.000
35	A	385	GLY	0	0.107	0.062	8.574	0.054	0.054	0.000	0.000	0.000	0.000
36	A	386	VAL	0	-0.100	-0.039	9.455	0.032	0.032	0.000	0.000	0.000	0.000
37	A	387	GLU	-1	-0.886	-0.941	12.479	0.163	0.163	0.000	0.000	0.000	0.000
38	A	388	GLN	0	-0.006	-0.017	15.108	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	389	ASN	0	-0.002	-0.011	18.745	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	390	HIS	0	0.128	0.031	20.669	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	391	GLN	0	-0.001	0.024	23.369	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	392	ARG	1	0.959	0.974	14.928	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	393	ALA	0	-0.015	0.010	21.661	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	394	PHE	0	0.061	0.031	22.823	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	395	ASP	-1	-0.871	-0.924	23.578	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	396	TYR	0	-0.018	-0.016	16.938	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	397	PHE	0	-0.009	-0.010	23.550	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	398	ASN	0	-0.037	-0.044	26.480	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	399	LEU	0	-0.044	-0.010	23.621	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	400	ALA	0	0.048	0.021	25.517	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	401	ALA	0	-0.061	-0.038	27.444	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	402	ASN	0	-0.045	-0.029	30.830	0.002	0.002	0.000	0.000	0.000	0.000
53	A	403	ALA	0	-0.015	0.010	29.240	0.000	0.000	0.000	0.000	0.000	0.000
54	A	404	GLY	0	-0.005	0.004	31.234	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	405	ASN	0	0.016	0.006	27.540	0.004	0.004	0.000	0.000	0.000	0.000
56	A	406	SER	0	0.064	0.012	30.631	0.003	0.003	0.000	0.000	0.000	0.000
57	A	407	HIS	0	0.043	0.018	27.225	0.007	0.007	0.000	0.000	0.000	0.000
58	A	408	ALA	0	0.000	0.020	27.627	0.005	0.005	0.000	0.000	0.000	0.000
59	A	409	MET	0	-0.019	0.004	28.509	0.005	0.005	0.000	0.000	0.000	0.000
60	A	410	ALA	0	0.022	0.010	30.829	0.004	0.004	0.000	0.000	0.000	0.000
61	A	411	PHE	0	-0.007	-0.003	24.912	0.004	0.004	0.000	0.000	0.000	0.000
62	A	412	LEU	0	0.007	0.016	29.135	0.005	0.005	0.000	0.000	0.000	0.000
63	A	413	GLY	0	0.028	0.005	31.099	0.003	0.003	0.000	0.000	0.000	0.000
64	A	414	LYS	1	0.865	0.937	29.990	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	415	MET	0	0.021	0.009	26.511	0.000	0.000	0.000	0.000	0.000	0.000
66	A	416	TYR	0	0.045	0.030	31.209	0.001	0.001	0.000	0.000	0.000	0.000
67	A	417	SER	0	-0.092	-0.061	34.746	0.001	0.001	0.000	0.000	0.000	0.000
68	A	418	GLU	-1	-0.960	-0.986	31.434	0.028	0.028	0.000	0.000	0.000	0.000
69	A	419	GLY	0	0.002	0.000	32.910	0.001	0.001	0.000	0.000	0.000	0.000
70	A	420	SER	0	-0.043	-0.022	29.196	0.002	0.002	0.000	0.000	0.000	0.000
71	A	421	ASP	-1	-0.875	-0.939	29.469	0.043	0.043	0.000	0.000	0.000	0.000
72	A	422	ILE	0	-0.054	-0.024	26.828	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	423	VAL	0	-0.013	-0.004	29.735	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	424	PRO	0	0.012	0.018	32.376	0.001	0.001	0.000	0.000	0.000	0.000
75	A	425	GLN	0	-0.052	-0.033	35.956	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	426	SER	0	0.054	0.026	37.573	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	427	ASN	0	-0.033	-0.025	39.097	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	428	GLU	-1	-0.795	-0.901	40.701	0.001	0.001	0.000	0.000	0.000	0.000
79	A	429	THR	0	-0.055	-0.026	37.358	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	430	ALA	0	-0.001	0.006	36.723	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	431	LEU	0	-0.023	-0.006	37.755	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	432	HIS	0	-0.001	0.011	37.880	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	433	TYR	0	0.003	-0.008	34.262	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	434	PHE	0	-0.004	0.000	33.862	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	435	LYS	1	0.872	0.951	37.517	0.007	0.007	0.000	0.000	0.000	0.000
86	A	436	LYS	1	0.940	0.980	36.391	0.015	0.015	0.000	0.000	0.000	0.000
87	A	437	ALA	0	0.013	-0.002	34.448	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	438	ALA	0	-0.043	-0.024	36.032	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	439	ASP	-1	-0.892	-0.948	38.880	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	440	MET	0	-0.066	-0.037	34.395	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	441	GLY	0	-0.017	0.003	36.932	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	442	ASN	0	-0.010	-0.016	30.662	0.003	0.003	0.000	0.000	0.000	0.000
93	A	443	PRO	0	0.041	0.019	32.584	0.003	0.003	0.000	0.000	0.000	0.000
94	A	444	VAL	0	0.029	0.017	30.218	0.003	0.003	0.000	0.000	0.000	0.000
95	A	445	GLY	0	0.032	0.015	33.651	0.003	0.003	0.000	0.000	0.000	0.000
96	A	446	GLN	0	-0.011	-0.012	36.170	0.002	0.002	0.000	0.000	0.000	0.000
97	A	447	SER	0	0.039	0.013	36.164	0.001	0.001	0.000	0.000	0.000	0.000
98	A	448	GLY	0	-0.009	0.005	37.161	0.002	0.002	0.000	0.000	0.000	0.000
99	A	449	LEU	0	-0.003	-0.011	38.155	0.001	0.001	0.000	0.000	0.000	0.000
100	A	450	GLY	0	0.004	0.003	41.124	0.001	0.001	0.000	0.000	0.000	0.000
101	A	451	MET	0	-0.007	-0.016	38.576	0.001	0.001	0.000	0.000	0.000	0.000
102	A	452	ALA	0	-0.025	0.004	41.822	0.001	0.001	0.000	0.000	0.000	0.000
103	A	453	TYR	0	0.023	0.003	43.528	0.000	0.000	0.000	0.000	0.000	0.000
104	A	454	LEU	0	-0.044	-0.018	44.018	0.000	0.000	0.000	0.000	0.000	0.000
105	A	455	TYR	0	-0.037	-0.043	42.624	0.001	0.001	0.000	0.000	0.000	0.000
106	A	456	GLY	0	0.009	0.015	46.711	0.001	0.001	0.000	0.000	0.000	0.000
107	A	457	ARG	1	0.890	0.946	39.324	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	458	GLY	0	0.051	0.034	44.526	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	459	VAL	0	-0.005	-0.003	46.202	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	460	GLN	0	-0.004	0.001	48.390	0.001	0.001	0.000	0.000	0.000	0.000
111	A	461	VAL	0	0.015	0.003	49.962	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	462	ASN	0	0.017	0.009	50.125	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	463	TYR	0	0.075	0.034	49.756	0.000	0.000	0.000	0.000	0.000	0.000
114	A	464	ASP	-1	-0.881	-0.932	50.031	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	465	LEU	0	-0.065	-0.041	47.761	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	466	ALA	0	0.004	0.013	45.511	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	467	LEU	0	0.020	0.014	45.108	0.000	0.000	0.000	0.000	0.000	0.000
118	A	468	LYS	1	0.951	0.968	46.121	0.003	0.003	0.000	0.000	0.000	0.000
119	A	469	TYR	0	-0.043	-0.017	42.153	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	470	PHE	0	0.033	0.006	40.365	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	471	GLN	0	-0.025	-0.016	41.452	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	472	LYS	1	0.938	0.973	41.202	0.009	0.009	0.000	0.000	0.000	0.000
123	A	473	ALA	0	0.035	0.021	36.986	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	474	ALA	0	-0.041	-0.023	37.309	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	475	GLU	-1	-0.961	-0.986	38.665	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	476	GLN	0	-0.101	-0.041	34.972	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	477	GLY	0	-0.008	0.005	34.283	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	478	TRP	0	-0.002	-0.003	29.352	0.001	0.001	0.000	0.000	0.000	0.000
129	A	479	VAL	0	0.073	0.027	32.318	0.001	0.001	0.000	0.000	0.000	0.000
130	A	480	ASP	-1	-0.875	-0.947	33.982	0.010	0.010	0.000	0.000	0.000	0.000
131	A	481	GLY	0	0.037	0.026	35.702	0.000	0.000	0.000	0.000	0.000	0.000
132	A	482	GLN	0	-0.038	-0.024	36.970	0.002	0.002	0.000	0.000	0.000	0.000
133	A	483	LEU	0	0.007	0.011	36.257	0.000	0.000	0.000	0.000	0.000	0.000
134	A	484	GLN	0	-0.025	-0.008	38.811	0.000	0.000	0.000	0.000	0.000	0.000
135	A	485	LEU	0	-0.018	0.002	41.857	0.000	0.000	0.000	0.000	0.000	0.000
136	A	486	GLY	0	0.010	0.005	43.101	0.000	0.000	0.000	0.000	0.000	0.000
137	A	487	SER	0	-0.005	0.000	43.880	0.000	0.000	0.000	0.000	0.000	0.000
138	A	488	MET	0	-0.024	-0.008	45.621	0.000	0.000	0.000	0.000	0.000	0.000
139	A	489	TYR	0	0.030	0.013	47.256	0.000	0.000	0.000	0.000	0.000	0.000
140	A	490	TYR	0	0.012	-0.012	47.842	0.000	0.000	0.000	0.000	0.000	0.000
141	A	491	ASN	0	-0.052	-0.045	47.749	0.001	0.001	0.000	0.000	0.000	0.000
142	A	492	GLY	0	-0.021	0.003	51.308	0.000	0.000	0.000	0.000	0.000	0.000
143	A	493	ILE	0	-0.015	0.011	48.331	0.000	0.000	0.000	0.000	0.000	0.000
144	A	494	GLY	0	-0.005	-0.023	51.073	0.000	0.000	0.000	0.000	0.000	0.000
145	A	495	VAL	0	-0.018	0.006	52.055	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	496	LYN	0	0.024	0.022	54.731	0.001	0.001	0.000	0.000	0.000	0.000
147	A	497	ARG	1	0.904	0.950	52.002	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	498	ASP	-1	-0.870	-0.932	52.032	0.000	0.000	0.000	0.000	0.000	0.000
149	A	499	TYR	0	-0.005	-0.022	50.966	0.000	0.000	0.000	0.000	0.000	0.000
150	A	500	LYS	1	0.988	0.992	50.128	0.001	0.001	0.000	0.000	0.000	0.000
151	A	501	GLN	0	0.010	0.021	48.641	0.000	0.000	0.000	0.000	0.000	0.000
152	A	502	ALA	0	-0.029	-0.008	46.689	0.000	0.000	0.000	0.000	0.000	0.000
153	A	503	LEU	0	0.011	-0.004	45.354	0.000	0.000	0.000	0.000	0.000	0.000
154	A	504	LYS	1	0.934	0.985	44.218	0.005	0.005	0.000	0.000	0.000	0.000
155	A	505	TYR	0	0.011	-0.005	41.700	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	506	PHE	0	0.038	0.008	40.598	0.000	0.000	0.000	0.000	0.000	0.000
157	A	507	ASN	0	-0.025	0.003	40.098	0.002	0.002	0.000	0.000	0.000	0.000
158	A	508	LEU	0	-0.005	0.022	38.361	0.000	0.000	0.000	0.000	0.000	0.000
159	A	509	ALA	0	0.025	0.014	36.228	0.000	0.000	0.000	0.000	0.000	0.000
160	A	510	SER	0	-0.104	-0.064	35.124	0.001	0.001	0.000	0.000	0.000	0.000
161	A	511	GLN	0	-0.012	-0.014	35.181	0.001	0.001	0.000	0.000	0.000	0.000
162	A	512	GLY	0	0.013	0.013	31.667	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	513	GLY	0	-0.002	-0.008	31.887	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	514	HIS	0	0.037	-0.007	33.630	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	515	ILE	0	0.015	0.021	34.418	0.001	0.001	0.000	0.000	0.000	0.000
166	A	516	LEU	0	-0.023	-0.029	32.411	0.001	0.001	0.000	0.000	0.000	0.000
167	A	517	ALA	0	-0.004	0.007	30.174	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	518	PHE	0	0.043	0.020	28.716	0.000	0.000	0.000	0.000	0.000	0.000
169	A	519	TYR	0	-0.007	-0.009	28.008	0.002	0.002	0.000	0.000	0.000	0.000
170	A	520	ASN	0	-0.003	0.004	25.720	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	521	LEU	0	-0.034	-0.023	24.053	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	522	ALA	0	-0.018	0.005	23.881	0.006	0.006	0.000	0.000	0.000	0.000
173	A	523	GLN	0	-0.047	-0.028	21.118	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	524	MET	0	-0.045	-0.005	19.475	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	525	NME	0	0.003	0.009	15.842	0.012	0.012	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:351:ACE )