FMO DATABASE

FMODB ID: LZ4R9

Calculation Name: 5GW0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GW0

Chain ID: A

ChEMBL ID:

UniProt ID: P57768

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	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	173
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1709384.04021
FMO2-HF: Nuclear repulsion	1637550.520829
FMO2-HF: Total energy	-71833.519381
FMO2-MP2: Total energy	-72043.259304

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:106:ARG)

Summations of interaction energy for fragment #1(A:106: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.
-37.235	-33.549	0.809	-1.751	-2.743	0.003

Interaction energy analysis for fragmet #1(A:106:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.966 / q_NPA : 0.971

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	108	SER	0	0.023	0.006	3.832	3.000	4.531	-0.018	-0.676	-0.837	0.001
4	A	109	THR	0	-0.015	-0.016	6.677	0.268	0.268	0.000	0.000	0.000	0.000
5	A	110	PRO	0	0.001	0.016	7.703	1.381	1.381	0.000	0.000	0.000	0.000
6	A	111	THR	0	-0.044	-0.018	10.826	0.971	0.971	0.000	0.000	0.000	0.000
7	A	112	ILE	0	-0.026	-0.032	14.276	0.223	0.223	0.000	0.000	0.000	0.000
8	A	113	LEU	0	-0.057	-0.006	17.484	0.485	0.485	0.000	0.000	0.000	0.000
9	A	114	GLY	0	0.027	-0.021	20.217	0.602	0.602	0.000	0.000	0.000	0.000
10	A	115	TYR	0	-0.043	-0.009	22.335	-0.295	-0.295	0.000	0.000	0.000	0.000
11	A	116	GLU	-1	-0.922	-0.967	24.825	-9.940	-9.940	0.000	0.000	0.000	0.000
12	A	117	VAL	0	-0.062	-0.026	27.537	-0.148	-0.148	0.000	0.000	0.000	0.000
13	A	118	MET	0	0.034	0.034	27.495	0.248	0.248	0.000	0.000	0.000	0.000
14	A	119	GLU	-1	-0.963	-1.007	31.017	-7.721	-7.721	0.000	0.000	0.000	0.000
15	A	120	GLU	-1	-0.889	-0.934	31.937	-8.936	-8.936	0.000	0.000	0.000	0.000
16	A	121	ARG	1	0.874	0.932	35.509	7.297	7.297	0.000	0.000	0.000	0.000
17	A	122	ALA	0	0.040	0.023	36.023	0.190	0.190	0.000	0.000	0.000	0.000
18	A	123	LYS	1	0.955	0.977	33.649	7.784	7.784	0.000	0.000	0.000	0.000
19	A	124	PHE	0	-0.006	0.004	27.179	-0.119	-0.119	0.000	0.000	0.000	0.000
20	A	125	THR	0	0.025	0.010	25.665	0.093	0.093	0.000	0.000	0.000	0.000
21	A	126	VAL	0	-0.013	0.002	23.212	-0.269	-0.269	0.000	0.000	0.000	0.000
22	A	127	TYR	0	-0.004	-0.016	19.974	0.310	0.310	0.000	0.000	0.000	0.000
23	A	128	LYS	1	0.973	0.992	19.834	11.355	11.355	0.000	0.000	0.000	0.000
24	A	129	ILE	0	-0.001	0.004	13.654	0.046	0.046	0.000	0.000	0.000	0.000
25	A	130	LEU	0	0.017	0.011	14.428	-0.127	-0.127	0.000	0.000	0.000	0.000
26	A	131	VAL	0	0.008	0.007	9.333	-1.034	-1.034	0.000	0.000	0.000	0.000
27	A	132	LYS	1	0.979	0.988	10.040	21.437	21.437	0.000	0.000	0.000	0.000
28	A	133	LYS	1	0.963	1.002	6.367	28.180	28.180	0.000	0.000	0.000	0.000
29	A	134	THR	0	-0.036	-0.028	7.140	-4.057	-4.057	0.000	0.000	0.000	0.000
30	A	135	PRO	0	-0.036	-0.041	8.726	1.362	1.362	0.000	0.000	0.000	0.000
31	A	136	GLU	-1	-0.980	-0.971	11.906	-17.644	-17.644	0.000	0.000	0.000	0.000
32	A	137	GLU	-1	-0.824	-0.893	12.792	-18.155	-18.155	0.000	0.000	0.000	0.000
33	A	138	SER	0	-0.142	-0.085	12.476	-1.686	-1.686	0.000	0.000	0.000	0.000
34	A	139	TRP	0	0.084	0.035	9.112	0.245	0.245	0.000	0.000	0.000	0.000
35	A	140	VAL	0	0.002	-0.020	14.713	-0.536	-0.536	0.000	0.000	0.000	0.000
36	A	141	VAL	0	0.019	0.028	14.197	0.408	0.408	0.000	0.000	0.000	0.000
37	A	142	PHE	0	0.007	-0.003	17.089	0.022	0.022	0.000	0.000	0.000	0.000
38	A	143	ARG	1	0.860	0.953	14.811	16.061	16.061	0.000	0.000	0.000	0.000
39	A	144	ARG	1	1.006	1.040	19.668	10.685	10.685	0.000	0.000	0.000	0.000
40	A	145	TYR	0	-0.032	-0.058	20.986	-0.283	-0.283	0.000	0.000	0.000	0.000
41	A	146	THR	0	0.022	-0.003	21.587	-0.286	-0.286	0.000	0.000	0.000	0.000
42	A	147	ASP	-1	-0.761	-0.874	18.729	-12.732	-12.732	0.000	0.000	0.000	0.000
43	A	148	PHE	0	0.023	0.008	16.147	-0.531	-0.531	0.000	0.000	0.000	0.000
44	A	149	SER	0	-0.050	-0.029	18.032	-0.075	-0.075	0.000	0.000	0.000	0.000
45	A	150	ARG	1	0.989	0.991	19.836	11.910	11.910	0.000	0.000	0.000	0.000
46	A	151	LEU	0	0.021	0.026	12.411	-0.118	-0.118	0.000	0.000	0.000	0.000
47	A	152	ASN	0	0.043	0.006	16.345	-0.564	-0.564	0.000	0.000	0.000	0.000
48	A	153	ASP	-1	-0.960	-0.986	17.332	-11.968	-11.968	0.000	0.000	0.000	0.000
49	A	154	LYS	1	0.935	0.973	16.207	14.008	14.008	0.000	0.000	0.000	0.000
50	A	155	LEU	0	-0.014	-0.010	11.802	-0.204	-0.204	0.000	0.000	0.000	0.000
51	A	156	LYS	1	0.900	0.948	15.773	11.902	11.902	0.000	0.000	0.000	0.000
52	A	157	GLU	-1	-0.960	-0.965	19.142	-12.214	-12.214	0.000	0.000	0.000	0.000
53	A	158	MET	0	-0.037	-0.030	14.127	0.158	0.158	0.000	0.000	0.000	0.000
54	A	159	PHE	0	-0.016	-0.019	11.296	-0.675	-0.675	0.000	0.000	0.000	0.000
55	A	160	PRO	0	0.057	0.048	16.597	0.189	0.189	0.000	0.000	0.000	0.000
56	A	161	GLY	0	-0.066	-0.034	18.955	0.452	0.452	0.000	0.000	0.000	0.000
57	A	162	PHE	0	0.006	-0.009	12.433	-0.298	-0.298	0.000	0.000	0.000	0.000
58	A	163	ARG	1	0.936	0.977	17.286	11.727	11.727	0.000	0.000	0.000	0.000
59	A	164	LEU	0	0.009	0.009	12.452	-0.045	-0.045	0.000	0.000	0.000	0.000
60	A	165	ALA	0	-0.023	-0.014	16.993	0.616	0.616	0.000	0.000	0.000	0.000
61	A	166	LEU	0	0.018	0.026	18.602	-0.344	-0.344	0.000	0.000	0.000	0.000
62	A	167	PRO	0	0.001	0.025	20.539	0.499	0.499	0.000	0.000	0.000	0.000
63	A	168	PRO	0	0.032	0.044	23.735	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	169	LYS	1	0.971	0.984	26.456	10.017	10.017	0.000	0.000	0.000	0.000
65	A	170	ARG	1	0.895	0.934	28.827	8.862	8.862	0.000	0.000	0.000	0.000
66	A	171	TRP	0	0.010	0.012	31.162	-0.088	-0.088	0.000	0.000	0.000	0.000
67	A	172	PHE	0	-0.005	-0.008	34.495	0.106	0.106	0.000	0.000	0.000	0.000
68	A	173	LYS	1	0.965	0.989	35.599	7.815	7.815	0.000	0.000	0.000	0.000
69	A	174	ASP	-1	-0.835	-0.929	35.690	-8.154	-8.154	0.000	0.000	0.000	0.000
70	A	175	ASN	0	-0.017	-0.017	31.314	-0.393	-0.393	0.000	0.000	0.000	0.000
71	A	176	TYR	0	-0.024	-0.027	30.813	-0.181	-0.181	0.000	0.000	0.000	0.000
72	A	177	ASN	0	0.031	0.026	33.060	0.032	0.032	0.000	0.000	0.000	0.000
73	A	178	ALA	0	0.075	0.038	31.796	-0.260	-0.260	0.000	0.000	0.000	0.000
74	A	179	ASP	-1	-0.849	-0.914	30.551	-8.757	-8.757	0.000	0.000	0.000	0.000
75	A	180	PHE	0	-0.110	-0.058	28.680	-0.287	-0.287	0.000	0.000	0.000	0.000
76	A	181	LEU	0	0.002	-0.012	26.946	-0.346	-0.346	0.000	0.000	0.000	0.000
77	A	182	GLU	-1	-0.926	-0.946	25.760	-10.888	-10.888	0.000	0.000	0.000	0.000
78	A	183	ASP	-1	-0.912	-0.957	24.832	-10.809	-10.809	0.000	0.000	0.000	0.000
79	A	184	ARG	1	0.845	0.934	23.856	10.233	10.233	0.000	0.000	0.000	0.000
80	A	185	GLN	0	0.056	0.014	20.784	-0.118	-0.118	0.000	0.000	0.000	0.000
81	A	186	LEU	0	0.013	0.006	20.098	-0.799	-0.799	0.000	0.000	0.000	0.000
82	A	187	GLY	0	-0.002	-0.012	19.360	-0.612	-0.612	0.000	0.000	0.000	0.000
83	A	188	LEU	0	-0.048	-0.022	18.161	-0.460	-0.460	0.000	0.000	0.000	0.000
84	A	189	GLN	0	0.093	0.054	14.774	-0.975	-0.975	0.000	0.000	0.000	0.000
85	A	190	ALA	0	0.008	0.005	14.368	-1.050	-1.050	0.000	0.000	0.000	0.000
86	A	191	PHE	0	-0.068	-0.037	13.949	-0.943	-0.943	0.000	0.000	0.000	0.000
87	A	192	LEU	0	0.044	0.007	11.503	-0.845	-0.845	0.000	0.000	0.000	0.000
88	A	193	GLN	0	0.012	0.019	9.919	-1.484	-1.484	0.000	0.000	0.000	0.000
89	A	194	ASN	0	-0.060	-0.050	9.519	-1.725	-1.725	0.000	0.000	0.000	0.000
90	A	195	LEU	0	-0.042	-0.005	9.040	-0.495	-0.495	0.000	0.000	0.000	0.000
91	A	196	VAL	0	0.010	-0.018	4.701	-1.178	-1.111	-0.001	-0.002	-0.064	0.000
92	A	197	ALA	0	-0.031	-0.005	4.958	-2.983	-2.872	-0.001	-0.002	-0.107	0.000
93	A	198	HIS	0	0.003	0.019	7.375	-1.012	-1.012	0.000	0.000	0.000	0.000
94	A	199	LYS	1	0.971	0.970	4.807	27.815	27.815	0.000	0.000	0.000	0.000
95	A	200	ASP	-1	-0.899	-0.945	6.035	-26.255	-26.255	0.000	0.000	0.000	0.000
96	A	201	ILE	0	-0.003	-0.008	8.076	-0.200	-0.200	0.000	0.000	0.000	0.000
97	A	202	ALA	0	-0.011	0.008	3.949	-0.074	0.076	0.001	-0.042	-0.110	0.000
98	A	203	ASN	0	-0.082	-0.051	2.751	-8.356	-6.656	0.830	-1.012	-1.518	0.002
99	A	204	CYS	0	-0.008	0.017	5.099	1.538	1.536	-0.001	-0.002	0.006	0.000
100	A	205	LEU	0	0.063	0.025	8.578	-0.799	-0.799	0.000	0.000	0.000	0.000
101	A	206	ALA	0	0.057	0.016	10.915	-0.136	-0.136	0.000	0.000	0.000	0.000
102	A	207	VAL	0	-0.032	-0.006	7.258	0.844	0.844	0.000	0.000	0.000	0.000
103	A	208	ARG	1	0.883	0.941	3.690	35.620	35.749	-0.001	-0.015	-0.113	0.000
104	A	209	GLU	-1	-0.895	-0.943	8.713	-16.940	-16.940	0.000	0.000	0.000	0.000
105	A	210	PHE	0	-0.016	-0.008	11.641	0.680	0.680	0.000	0.000	0.000	0.000
106	A	211	LEU	0	-0.032	-0.023	7.540	0.614	0.614	0.000	0.000	0.000	0.000
107	A	212	CYS	0	0.018	0.028	10.992	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	213	LEU	0	-0.081	-0.050	4.967	-1.185	-1.185	0.000	0.000	0.000	0.000
109	A	214	ASP	-1	-0.961	-0.974	9.048	-28.064	-28.064	0.000	0.000	0.000	0.000
110	A	215	ASP	-1	-0.934	-0.972	11.195	-18.185	-18.185	0.000	0.000	0.000	0.000
111	A	216	PRO	0	-0.071	-0.024	12.231	0.911	0.911	0.000	0.000	0.000	0.000
112	A	217	PRO	0	0.035	0.017	14.650	0.391	0.391	0.000	0.000	0.000	0.000
113	A	218	GLY	0	0.054	0.036	17.349	0.442	0.442	0.000	0.000	0.000	0.000
114	A	219	PRO	0	-0.028	-0.024	19.047	0.347	0.347	0.000	0.000	0.000	0.000
115	A	220	PHE	0	-0.039	-0.025	22.042	0.192	0.192	0.000	0.000	0.000	0.000
116	A	221	ASP	-1	-0.823	-0.907	21.315	-12.625	-12.625	0.000	0.000	0.000	0.000
117	A	222	SER	0	-0.055	-0.027	20.359	0.142	0.142	0.000	0.000	0.000	0.000
118	A	223	LEU	0	-0.013	-0.024	21.458	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	224	GLU	-1	-0.918	-0.942	24.063	-10.496	-10.496	0.000	0.000	0.000	0.000
120	A	225	GLU	-1	-0.881	-0.956	17.902	-15.097	-15.097	0.000	0.000	0.000	0.000
121	A	226	SER	0	-0.017	-0.056	20.522	-0.109	-0.109	0.000	0.000	0.000	0.000
122	A	227	ARG	1	0.921	0.971	21.793	10.478	10.478	0.000	0.000	0.000	0.000
123	A	228	ALA	0	-0.054	-0.018	22.860	0.297	0.297	0.000	0.000	0.000	0.000
124	A	229	PHE	0	-0.038	-0.010	16.593	-0.070	-0.070	0.000	0.000	0.000	0.000
125	A	230	CYS	0	-0.111	-0.065	21.292	0.011	0.011	0.000	0.000	0.000	0.000
126	A	231	GLU	-1	-0.770	-0.806	22.641	-10.498	-10.498	0.000	0.000	0.000	0.000
127	A	232	THR	0	-0.049	-0.069	25.018	0.092	0.092	0.000	0.000	0.000	0.000
128	A	233	LEU	0	-0.030	-0.036	28.220	-0.069	-0.069	0.000	0.000	0.000	0.000
129	A	234	GLU	-1	-0.831	-0.923	30.356	-8.754	-8.754	0.000	0.000	0.000	0.000
130	A	235	GLU	-1	-0.820	-0.895	27.976	-9.976	-9.976	0.000	0.000	0.000	0.000
131	A	236	THR	0	-0.046	-0.065	26.667	0.014	0.014	0.000	0.000	0.000	0.000
132	A	237	ASN	0	-0.040	-0.034	29.112	0.061	0.061	0.000	0.000	0.000	0.000
133	A	238	TYR	0	0.032	0.024	31.129	0.256	0.256	0.000	0.000	0.000	0.000
134	A	239	ARG	1	0.857	0.908	25.513	10.598	10.598	0.000	0.000	0.000	0.000
135	A	240	LEU	0	-0.039	-0.016	29.816	0.090	0.090	0.000	0.000	0.000	0.000
136	A	241	GLN	0	0.010	0.012	32.312	0.146	0.146	0.000	0.000	0.000	0.000
137	A	242	LYS	1	0.910	0.967	32.322	8.350	8.350	0.000	0.000	0.000	0.000
138	A	243	GLU	-1	-0.933	-0.972	28.578	-9.539	-9.539	0.000	0.000	0.000	0.000
139	A	244	LEU	0	-0.012	-0.005	33.256	0.137	0.137	0.000	0.000	0.000	0.000
140	A	245	LEU	0	0.003	0.003	36.488	0.186	0.186	0.000	0.000	0.000	0.000
141	A	246	GLU	-1	-0.892	-0.963	33.637	-8.058	-8.058	0.000	0.000	0.000	0.000
142	A	247	LYS	1	0.967	0.978	31.206	9.018	9.018	0.000	0.000	0.000	0.000
143	A	248	GLN	0	-0.023	-0.007	36.906	0.090	0.090	0.000	0.000	0.000	0.000
144	A	249	LYS	1	0.918	0.960	37.681	7.918	7.918	0.000	0.000	0.000	0.000
145	A	250	GLU	-1	-0.931	-0.959	35.195	-8.225	-8.225	0.000	0.000	0.000	0.000
146	A	251	MET	0	-0.005	0.006	39.382	0.239	0.239	0.000	0.000	0.000	0.000
147	A	252	GLU	-1	-0.995	-1.006	41.684	-6.262	-6.262	0.000	0.000	0.000	0.000
148	A	253	SER	0	0.061	0.030	41.752	0.175	0.175	0.000	0.000	0.000	0.000
149	A	254	LEU	0	-0.004	-0.001	39.918	0.122	0.122	0.000	0.000	0.000	0.000
150	A	255	LYS	1	0.899	0.944	43.926	6.644	6.644	0.000	0.000	0.000	0.000
151	A	256	LYS	1	0.993	0.997	47.193	6.096	6.096	0.000	0.000	0.000	0.000
152	A	257	LEU	0	0.023	0.020	44.119	0.106	0.106	0.000	0.000	0.000	0.000
153	A	258	LEU	0	-0.046	-0.022	46.935	0.079	0.079	0.000	0.000	0.000	0.000
154	A	259	SER	0	-0.030	-0.013	49.048	0.131	0.131	0.000	0.000	0.000	0.000
155	A	260	GLU	-1	-0.901	-0.956	49.911	-6.004	-6.004	0.000	0.000	0.000	0.000
156	A	261	LYS	1	0.916	0.951	46.869	6.493	6.493	0.000	0.000	0.000	0.000
157	A	262	GLN	0	-0.038	-0.011	52.122	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	263	LEU	0	0.050	0.031	54.615	0.099	0.099	0.000	0.000	0.000	0.000
159	A	264	HIS	0	-0.013	-0.012	54.980	0.107	0.107	0.000	0.000	0.000	0.000
160	A	265	ILE	0	0.006	-0.006	53.601	0.062	0.062	0.000	0.000	0.000	0.000
161	A	266	ASP	-1	-0.820	-0.897	57.469	-5.133	-5.133	0.000	0.000	0.000	0.000
162	A	267	THR	0	-0.073	-0.035	60.109	0.126	0.126	0.000	0.000	0.000	0.000
163	A	268	LEU	0	-0.043	-0.033	56.978	0.091	0.091	0.000	0.000	0.000	0.000
164	A	269	GLU	-1	-0.908	-0.955	61.013	-4.977	-4.977	0.000	0.000	0.000	0.000
165	A	270	ASN	0	-0.046	-0.027	63.104	0.133	0.133	0.000	0.000	0.000	0.000
166	A	271	ARG	1	0.932	0.967	63.962	4.788	4.788	0.000	0.000	0.000	0.000
167	A	272	ILE	0	0.016	0.004	61.808	0.063	0.063	0.000	0.000	0.000	0.000
168	A	273	ARG	1	0.949	0.974	64.985	4.749	4.749	0.000	0.000	0.000	0.000
169	A	274	THR	0	-0.028	0.004	68.875	0.078	0.078	0.000	0.000	0.000	0.000
170	A	275	LEU	0	-0.001	-0.009	66.972	0.038	0.038	0.000	0.000	0.000	0.000
171	A	276	SER	0	-0.117	-0.051	69.671	0.049	0.049	0.000	0.000	0.000	0.000
172	A	277	LEU	0	-0.041	-0.018	71.372	0.047	0.047	0.000	0.000	0.000	0.000
173	A	278	GLU	-1	-0.983	-0.978	73.749	-4.178	-4.178	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:106:ARG)