FMO DATABASE

FMODB ID: 3JKVL

Calculation Name: 4XCM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XCM

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLM7

Base Structure: X-ray

Registration Date: 2023-09-22

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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1621414.611675
FMO2-HF: Nuclear repulsion	1555048.118484
FMO2-HF: Total energy	-66366.49319
FMO2-MP2: Total energy	-66563.435796

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:17:ALA)

Summations of interaction energy for fragment #1(A:17:ALA)

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.
-0.995	2.626	0.254	-1.706	-2.168	-0.001

Interaction energy analysis for fragmet #1(A:17:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.004

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	19	TYR	0	-0.063	-0.068	3.795	0.750	2.712	-0.033	-1.110	-0.819	0.001
4	A	20	THR	0	-0.019	-0.002	6.654	-0.346	-0.346	0.000	0.000	0.000	0.000
5	A	21	VAL	0	-0.042	-0.013	10.369	0.056	0.056	0.000	0.000	0.000	0.000
6	A	22	ALA	0	0.042	0.015	12.938	0.021	0.021	0.000	0.000	0.000	0.000
7	A	23	PRO	0	-0.010	-0.017	15.440	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	24	GLY	0	0.028	0.009	19.021	0.011	0.011	0.000	0.000	0.000	0.000
9	A	25	ASP	-1	-0.827	-0.849	13.488	0.119	0.119	0.000	0.000	0.000	0.000
10	A	26	THR	0	0.011	-0.007	15.544	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	27	LEU	0	0.082	0.023	12.974	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	28	TYR	0	-0.001	0.001	13.843	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	29	SER	0	0.012	0.003	14.821	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	30	ILE	0	0.035	0.025	8.963	0.019	0.019	0.000	0.000	0.000	0.000
15	A	31	ALA	0	0.005	0.000	9.953	-0.051	-0.051	0.000	0.000	0.000	0.000
16	A	32	ARG	1	0.919	0.968	11.387	0.010	0.010	0.000	0.000	0.000	0.000
17	A	33	ARG	1	0.902	0.968	9.221	-0.352	-0.352	0.000	0.000	0.000	0.000
18	A	34	TYR	0	-0.055	-0.045	5.751	0.260	0.260	0.000	0.000	0.000	0.000
19	A	35	GLY	0	-0.008	0.018	8.479	-0.155	-0.155	0.000	0.000	0.000	0.000
20	A	36	THR	0	0.024	0.025	8.873	0.000	0.000	0.000	0.000	0.000	0.000
21	A	37	THR	0	0.008	-0.013	11.380	0.096	0.096	0.000	0.000	0.000	0.000
22	A	38	VAL	0	0.027	-0.008	12.957	-0.062	-0.062	0.000	0.000	0.000	0.000
23	A	39	GLU	-1	-0.914	-0.946	14.761	-0.318	-0.318	0.000	0.000	0.000	0.000
24	A	40	GLU	-1	-0.806	-0.885	10.323	-0.866	-0.866	0.000	0.000	0.000	0.000
25	A	41	LEU	0	0.013	0.014	8.261	-0.099	-0.099	0.000	0.000	0.000	0.000
26	A	42	MET	0	-0.024	0.000	11.276	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	43	ARG	1	0.861	0.903	11.391	0.632	0.632	0.000	0.000	0.000	0.000
28	A	44	LEU	0	-0.072	-0.033	6.322	0.038	0.038	0.000	0.000	0.000	0.000
29	A	45	ASN	0	-0.074	-0.044	8.537	-0.126	-0.126	0.000	0.000	0.000	0.000
30	A	46	GLY	0	-0.004	0.016	11.445	0.074	0.074	0.000	0.000	0.000	0.000
31	A	47	LEU	0	-0.045	-0.018	13.886	0.053	0.053	0.000	0.000	0.000	0.000
32	A	48	GLU	-1	-0.906	-0.949	16.499	-0.197	-0.197	0.000	0.000	0.000	0.000
33	A	49	SER	0	-0.051	-0.032	19.344	0.032	0.032	0.000	0.000	0.000	0.000
34	A	50	PHE	0	0.011	-0.019	18.667	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	51	LEU	0	-0.046	-0.014	19.175	0.013	0.013	0.000	0.000	0.000	0.000
36	A	52	LEU	0	0.043	0.012	13.842	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	53	GLN	0	-0.023	0.004	17.790	0.016	0.016	0.000	0.000	0.000	0.000
38	A	54	PRO	0	0.021	-0.006	16.653	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	55	GLY	0	-0.010	0.001	14.645	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	56	GLN	0	0.002	0.011	13.087	0.035	0.035	0.000	0.000	0.000	0.000
41	A	57	VAL	0	-0.010	-0.011	7.914	0.043	0.043	0.000	0.000	0.000	0.000
42	A	58	LEU	0	-0.033	-0.013	8.545	-0.073	-0.073	0.000	0.000	0.000	0.000
43	A	59	LYS	1	0.972	0.965	5.059	0.744	0.744	0.000	0.000	0.000	0.000
44	A	60	LEU	0	-0.009	-0.004	2.629	-0.313	0.888	0.283	-0.487	-0.996	-0.001
45	A	61	PRO	0	-0.014	0.008	3.857	-0.934	-0.476	0.004	-0.109	-0.353	-0.001
46	A	117	PRO	0	0.009	-0.011	8.950	0.059	0.059	0.000	0.000	0.000	0.000
47	A	118	PRO	0	-0.065	-0.027	12.153	-0.060	-0.060	0.000	0.000	0.000	0.000
48	A	119	PRO	0	0.037	0.015	13.014	0.002	0.002	0.000	0.000	0.000	0.000
49	A	120	PRO	0	0.021	0.008	16.281	0.014	0.014	0.000	0.000	0.000	0.000
50	A	121	GLU	-1	-0.907	-0.952	18.810	0.008	0.008	0.000	0.000	0.000	0.000
51	A	122	PRO	0	-0.073	-0.033	20.882	0.002	0.002	0.000	0.000	0.000	0.000
52	A	123	GLU	-1	-0.821	-0.892	24.185	0.030	0.030	0.000	0.000	0.000	0.000
53	A	124	ALA	0	-0.040	-0.040	26.230	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	125	LEU	0	-0.008	0.002	28.036	0.006	0.006	0.000	0.000	0.000	0.000
55	A	126	ASP	-1	-0.825	-0.919	29.146	0.026	0.026	0.000	0.000	0.000	0.000
56	A	127	PRO	0	-0.030	-0.026	28.958	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	128	GLU	-1	-0.949	-0.961	31.940	0.023	0.023	0.000	0.000	0.000	0.000
58	A	129	SER	0	-0.046	-0.022	33.364	0.002	0.002	0.000	0.000	0.000	0.000
59	A	130	PRO	0	0.012	-0.004	35.185	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	131	LEU	0	0.049	0.028	36.565	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	132	LEU	0	0.035	0.020	32.502	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	133	ARG	1	0.992	0.984	36.566	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	134	ALA	0	0.014	0.020	38.666	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	135	VAL	0	-0.008	-0.011	38.181	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	136	LEU	0	-0.040	-0.041	34.987	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	137	ARG	1	0.843	0.940	39.427	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	138	TYR	0	-0.024	-0.022	42.948	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	139	LEU	0	-0.004	0.018	37.133	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	140	GLY	0	-0.005	0.004	41.452	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	141	VAL	0	-0.019	-0.026	43.269	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	142	PRO	0	-0.074	-0.038	46.593	0.000	0.000	0.000	0.000	0.000	0.000
72	A	143	TYR	0	0.009	-0.002	48.167	0.001	0.001	0.000	0.000	0.000	0.000
73	A	144	LYS	1	0.937	0.960	50.063	0.012	0.012	0.000	0.000	0.000	0.000
74	A	145	TYR	0	0.009	-0.008	53.578	0.001	0.001	0.000	0.000	0.000	0.000
75	A	146	GLY	0	0.008	-0.006	55.269	0.001	0.001	0.000	0.000	0.000	0.000
76	A	147	ALA	0	-0.033	-0.011	58.357	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	148	ASN	0	-0.004	-0.008	59.650	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	149	SER	0	-0.052	-0.026	55.523	0.000	0.000	0.000	0.000	0.000	0.000
79	A	150	PRO	0	0.051	0.028	55.870	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	151	LEU	0	0.101	0.038	48.218	0.001	0.001	0.000	0.000	0.000	0.000
81	A	152	ALA	0	-0.014	-0.010	51.122	0.000	0.000	0.000	0.000	0.000	0.000
82	A	153	LEU	0	-0.052	-0.020	52.479	0.001	0.001	0.000	0.000	0.000	0.000
83	A	154	ASP	-1	-0.746	-0.851	50.948	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	155	CYS	0	-0.074	-0.007	47.006	0.000	0.000	0.000	0.000	0.000	0.000
85	A	156	SER	0	0.009	-0.005	47.454	0.000	0.000	0.000	0.000	0.000	0.000
86	A	157	ALA	0	-0.013	-0.001	49.540	0.001	0.001	0.000	0.000	0.000	0.000
87	A	158	PHE	0	-0.007	-0.003	42.301	0.001	0.001	0.000	0.000	0.000	0.000
88	A	159	VAL	0	0.009	0.001	43.932	0.001	0.001	0.000	0.000	0.000	0.000
89	A	160	ALA	0	0.009	-0.004	46.140	0.002	0.002	0.000	0.000	0.000	0.000
90	A	161	GLN	0	-0.016	0.002	48.179	0.001	0.001	0.000	0.000	0.000	0.000
91	A	162	VAL	0	0.012	0.006	41.928	0.001	0.001	0.000	0.000	0.000	0.000
92	A	163	TYR	0	-0.034	-0.045	40.827	0.002	0.002	0.000	0.000	0.000	0.000
93	A	164	ALA	0	0.026	0.026	45.608	0.002	0.002	0.000	0.000	0.000	0.000
94	A	165	GLU	-1	-0.873	-0.925	45.188	0.004	0.004	0.000	0.000	0.000	0.000
95	A	166	LEU	0	-0.076	-0.051	40.727	0.001	0.001	0.000	0.000	0.000	0.000
96	A	167	GLY	0	-0.022	0.009	45.089	0.002	0.002	0.000	0.000	0.000	0.000
97	A	168	VAL	0	-0.039	-0.016	44.701	0.001	0.001	0.000	0.000	0.000	0.000
98	A	169	ALA	0	-0.004	0.002	47.909	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	170	LEU	0	0.024	-0.010	46.245	0.000	0.000	0.000	0.000	0.000	0.000
100	A	171	PRO	0	-0.020	0.003	50.692	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	172	ARG	1	1.003	1.006	52.040	0.000	0.000	0.000	0.000	0.000	0.000
102	A	173	THR	0	-0.016	-0.010	52.723	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	174	THR	0	0.080	0.025	48.775	0.001	0.001	0.000	0.000	0.000	0.000
104	A	175	LYS	1	0.975	0.997	50.588	0.006	0.006	0.000	0.000	0.000	0.000
105	A	176	GLU	-1	-0.851	-0.922	52.551	0.000	0.000	0.000	0.000	0.000	0.000
106	A	177	GLN	0	-0.027	-0.026	48.148	0.000	0.000	0.000	0.000	0.000	0.000
107	A	178	TYR	0	-0.043	-0.032	45.796	0.001	0.001	0.000	0.000	0.000	0.000
108	A	179	GLN	0	-0.053	-0.043	49.052	0.000	0.000	0.000	0.000	0.000	0.000
109	A	180	ALA	0	-0.022	0.003	51.264	0.001	0.001	0.000	0.000	0.000	0.000
110	A	181	PHE	0	-0.018	0.006	46.170	0.001	0.001	0.000	0.000	0.000	0.000
111	A	182	PRO	0	0.007	0.010	44.682	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	183	PRO	0	0.001	-0.031	43.843	0.000	0.000	0.000	0.000	0.000	0.000
113	A	184	VAL	0	-0.046	-0.003	37.458	0.002	0.002	0.000	0.000	0.000	0.000
114	A	185	GLU	-1	-0.956	-0.973	36.605	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	186	ALA	0	0.018	0.004	32.893	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	187	PRO	0	-0.062	-0.017	34.458	0.003	0.003	0.000	0.000	0.000	0.000
117	A	188	ARG	1	0.858	0.898	32.350	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	189	PRO	0	-0.041	-0.034	30.741	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	190	GLY	0	0.045	0.030	33.828	0.004	0.004	0.000	0.000	0.000	0.000
120	A	191	ASP	-1	-0.824	-0.892	37.156	0.009	0.009	0.000	0.000	0.000	0.000
121	A	192	LEU	0	-0.015	-0.006	39.092	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	193	VAL	0	-0.045	-0.016	37.632	0.000	0.000	0.000	0.000	0.000	0.000
123	A	194	PHE	0	0.038	0.005	41.029	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	195	PHE	0	-0.008	-0.020	39.597	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	196	SER	0	-0.040	-0.032	45.067	0.001	0.001	0.000	0.000	0.000	0.000
126	A	197	PHE	0	-0.051	-0.047	44.075	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	198	GLY	0	0.005	0.009	48.486	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	199	GLY	0	-0.047	-0.020	50.141	0.000	0.000	0.000	0.000	0.000	0.000
129	A	200	LYS	1	0.889	0.942	51.158	0.015	0.015	0.000	0.000	0.000	0.000
130	A	201	GLU	-1	-0.882	-0.942	52.908	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	202	VAL	0	-0.014	-0.001	47.931	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	203	ASP	-1	-0.813	-0.892	49.456	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	204	HIS	0	0.014	0.012	44.315	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	205	VAL	0	0.013	0.002	44.614	0.000	0.000	0.000	0.000	0.000	0.000
135	A	206	GLY	0	-0.007	-0.003	41.508	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	207	ILE	0	0.012	0.008	38.234	0.002	0.002	0.000	0.000	0.000	0.000
137	A	208	TYR	0	-0.012	0.019	30.727	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	209	LEU	0	0.002	-0.014	33.170	0.003	0.003	0.000	0.000	0.000	0.000
139	A	210	GLY	0	0.038	0.024	30.209	0.004	0.004	0.000	0.000	0.000	0.000
140	A	211	ARG	1	0.950	0.956	23.694	0.007	0.007	0.000	0.000	0.000	0.000
141	A	212	GLY	0	0.065	0.029	27.999	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	213	VAL	0	-0.022	0.010	30.574	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	214	PHE	0	0.007	-0.007	32.888	0.005	0.005	0.000	0.000	0.000	0.000
144	A	215	ALA	0	0.021	0.019	36.392	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	216	HIS	1	0.813	0.891	38.986	0.022	0.022	0.000	0.000	0.000	0.000
146	A	217	ALA	0	0.070	0.046	42.513	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	218	SER	0	-0.038	-0.022	43.388	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	219	SER	0	0.063	-0.002	45.371	0.001	0.001	0.000	0.000	0.000	0.000
149	A	220	TYR	0	0.005	0.013	42.951	0.001	0.001	0.000	0.000	0.000	0.000
150	A	221	GLY	0	0.006	0.001	47.649	0.000	0.000	0.000	0.000	0.000	0.000
151	A	222	SER	0	-0.024	-0.017	48.413	0.001	0.001	0.000	0.000	0.000	0.000
152	A	223	ARG	1	0.884	0.960	44.835	0.021	0.021	0.000	0.000	0.000	0.000
153	A	224	VAL	0	-0.014	0.023	41.206	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	225	VAL	0	0.017	0.012	39.341	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	226	ILE	0	0.024	-0.004	33.775	0.002	0.002	0.000	0.000	0.000	0.000
156	A	227	GLU	-1	-0.853	-0.893	35.243	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	228	SER	0	0.041	0.015	31.161	0.004	0.004	0.000	0.000	0.000	0.000
158	A	229	LEU	0	0.002	-0.030	33.590	0.000	0.000	0.000	0.000	0.000	0.000
159	A	230	GLU	-1	-0.985	-0.990	29.141	-0.042	-0.042	0.000	0.000	0.000	0.000
160	A	231	ALA	0	0.000	0.018	33.223	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	232	PRO	0	0.021	-0.008	35.243	0.004	0.004	0.000	0.000	0.000	0.000
162	A	233	PHE	0	-0.001	-0.008	37.666	0.002	0.002	0.000	0.000	0.000	0.000
163	A	234	TYR	0	0.011	-0.035	37.773	0.003	0.003	0.000	0.000	0.000	0.000
164	A	235	ARG	1	0.971	0.993	31.450	0.039	0.039	0.000	0.000	0.000	0.000
165	A	236	LYS	1	0.896	0.961	38.418	0.038	0.038	0.000	0.000	0.000	0.000
166	A	237	VAL	0	-0.033	0.000	41.948	0.002	0.002	0.000	0.000	0.000	0.000
167	A	238	TYR	0	0.046	0.031	38.717	0.003	0.003	0.000	0.000	0.000	0.000
168	A	239	ARG	1	0.908	0.948	42.025	0.016	0.016	0.000	0.000	0.000	0.000
169	A	240	GLY	0	0.040	0.043	41.329	0.002	0.002	0.000	0.000	0.000	0.000
170	A	241	ALA	0	0.012	0.007	39.150	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	242	ARG	1	0.838	0.932	41.174	0.002	0.002	0.000	0.000	0.000	0.000
172	A	243	ARG	1	0.980	1.005	36.482	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	244	VAL	0	0.018	0.006	42.168	0.000	0.000	0.000	0.000	0.000	0.000
174	A	245	MET	0	0.005	0.005	40.556	0.000	0.000	0.000	0.000	0.000	0.000
175	A	246	ALA	0	-0.013	0.006	38.408	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ALA)