FMO DATABASE

FMODB ID: J2J29

Calculation Name: 2IBO-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IBO

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2025-07-10

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	174
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-596414.937447
FMO2-HF: Nuclear repulsion	561456.670631
FMO2-HF: Total energy	-34958.266816
FMO2-MP2: Total energy	-35059.741079

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.
-9.087	-5.204	1.834	-2.86	-2.855	-0.017

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 : 0.219 / q_NPA : 0.091

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].
4	A	2	LYS	1	0.832	1.064	4.568	2.624	2.832	-0.001	-0.078	-0.129	0.000
5	A	3	ALA	0	0.098	-0.125	3.908	1.429	2.421	-0.009	-0.533	-0.450	0.002
6	A	3	ALA	0	-0.047	0.129	5.517	0.251	0.251	0.000	0.000	0.000	0.000
7	A	4	SER	0	-0.006	-0.047	6.591	-0.426	-0.426	0.000	0.000	0.000	0.000
8	A	4	SER	0	-0.075	0.028	10.514	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	5	ILE	0	0.051	-0.131	10.291	0.220	0.220	0.000	0.000	0.000	0.000
10	A	5	ILE	0	-0.046	0.128	10.648	0.013	0.013	0.000	0.000	0.000	0.000
11	A	6	ALA	0	0.116	-0.073	12.949	-0.110	-0.110	0.000	0.000	0.000	0.000
12	A	6	ALA	0	-0.111	0.108	16.557	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	7	LEU	0	0.104	-0.116	16.656	0.062	0.062	0.000	0.000	0.000	0.000
14	A	7	LEU	0	-0.064	0.121	17.661	0.004	0.004	0.000	0.000	0.000	0.000
15	A	8	GLN	0	0.171	-0.101	19.083	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	8	GLN	0	-0.068	0.129	23.050	0.015	0.015	0.000	0.000	0.000	0.000
17	A	9	VAL	0	0.031	-0.131	22.833	0.028	0.028	0.000	0.000	0.000	0.000
18	A	9	VAL	0	-0.017	0.150	22.773	0.000	0.000	0.000	0.000	0.000	0.000
19	A	10	LEU	0	-0.008	-0.135	24.959	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	10	LEU	0	-0.105	0.094	27.146	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	11	PRO	0	0.048	-0.050	28.427	0.008	0.008	0.000	0.000	0.000	0.000
22	A	12	LEU	0	0.044	-0.031	30.366	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	12	LEU	0	-0.113	0.101	31.304	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	13	VAL	0	0.066	-0.157	33.473	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	13	VAL	0	-0.015	0.176	33.684	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	14	GLN	0	0.038	-0.086	35.763	0.001	0.001	0.000	0.000	0.000	0.000
27	A	14	GLN	0	-0.142	0.049	39.541	0.001	0.001	0.000	0.000	0.000	0.000
28	A	15	GLY	0	0.087	-0.069	36.739	0.003	0.003	0.000	0.000	0.000	0.000
29	A	16	ILE	0	0.119	-0.006	36.531	0.005	0.005	0.000	0.000	0.000	0.000
30	A	16	ILE	0	-0.057	0.109	38.306	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	17	ASP	0	0.090	-0.115	35.992	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	17	ASP	-1	-0.905	-0.849	35.897	0.091	0.091	0.000	0.000	0.000	0.000
33	A	18	ARG	0	0.117	-0.070	32.651	0.007	0.007	0.000	0.000	0.000	0.000
34	A	18	ARG	1	0.787	1.027	32.091	-0.119	-0.119	0.000	0.000	0.000	0.000
35	A	19	ILE	0	0.030	-0.118	31.511	0.010	0.010	0.000	0.000	0.000	0.000
36	A	19	ILE	0	-0.091	0.095	34.189	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	20	ALA	0	0.113	-0.066	31.919	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	20	ALA	0	-0.054	0.125	32.967	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	21	VAL	0	0.068	-0.067	29.168	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	21	VAL	0	-0.045	0.097	28.256	0.003	0.003	0.000	0.000	0.000	0.000
41	A	22	ILE	0	0.071	-0.069	27.057	0.015	0.015	0.000	0.000	0.000	0.000
42	A	22	ILE	0	-0.116	0.053	27.145	0.000	0.000	0.000	0.000	0.000	0.000
43	A	23	ASP	0	0.103	-0.132	26.637	0.007	0.007	0.000	0.000	0.000	0.000
44	A	23	ASP	-1	-1.032	-0.851	30.087	0.066	0.066	0.000	0.000	0.000	0.000
45	A	24	GLN	0	0.044	-0.121	27.054	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	24	GLN	0	-0.089	0.097	27.188	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	25	VAL	0	0.104	-0.090	23.394	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	25	VAL	0	-0.118	0.103	21.671	0.006	0.006	0.000	0.000	0.000	0.000
49	A	26	ILE	0	0.050	-0.107	22.145	0.016	0.016	0.000	0.000	0.000	0.000
50	A	26	ILE	0	-0.094	0.085	22.950	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	27	ALA	0	0.127	-0.092	22.712	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	27	ALA	0	-0.081	0.114	26.113	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	28	TYR	0	0.034	-0.118	22.107	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	28	TYR	0	-0.052	0.116	17.367	0.012	0.012	0.000	0.000	0.000	0.000
55	A	29	LEU	0	0.045	-0.089	18.552	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	29	LEU	0	-0.118	0.083	17.731	0.008	0.008	0.000	0.000	0.000	0.000
57	A	30	GLN	0	0.133	-0.091	18.497	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	30	GLN	0	-0.109	0.065	22.404	0.002	0.002	0.000	0.000	0.000	0.000
59	A	31	THR	0	-0.023	-0.062	20.383	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	31	THR	0	-0.103	0.019	19.742	0.002	0.002	0.000	0.000	0.000	0.000
61	A	32	GLN	0	0.033	-0.092	16.054	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	32	GLN	0	-0.030	0.092	15.047	0.034	0.034	0.000	0.000	0.000	0.000
63	A	33	GLU	0	0.039	-0.111	15.374	0.003	0.003	0.000	0.000	0.000	0.000
64	A	33	GLU	-1	-1.066	-0.867	14.605	-0.145	-0.145	0.000	0.000	0.000	0.000
65	A	34	VAL	0	0.077	-0.107	12.840	-0.096	-0.096	0.000	0.000	0.000	0.000
66	A	34	VAL	0	-0.065	0.094	11.414	0.024	0.024	0.000	0.000	0.000	0.000
67	A	35	THR	0	0.050	-0.074	12.940	0.048	0.048	0.000	0.000	0.000	0.000
68	A	35	THR	0	-0.059	0.071	13.223	0.001	0.001	0.000	0.000	0.000	0.000
69	A	36	MET	0	0.123	-0.089	14.489	0.037	0.037	0.000	0.000	0.000	0.000
70	A	36	MET	0	-0.089	0.102	17.032	0.012	0.012	0.000	0.000	0.000	0.000
71	A	37	VAL	0	0.054	-0.143	17.244	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	37	VAL	0	-0.069	0.116	17.723	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	38	VAL	0	0.075	-0.110	19.865	0.034	0.034	0.000	0.000	0.000	0.000
74	A	38	VAL	0	-0.047	0.139	22.427	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	39	THR	0	-0.069	-0.083	22.618	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	39	THR	0	-0.039	0.009	21.259	0.002	0.002	0.000	0.000	0.000	0.000
77	A	40	PRO	0	0.021	-0.098	23.991	0.010	0.010	0.000	0.000	0.000	0.000
78	A	41	PHE	0	0.021	-0.012	25.262	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	41	PHE	0	-0.103	0.072	25.337	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	42	GLU	0	0.114	-0.085	21.442	0.013	0.013	0.000	0.000	0.000	0.000
81	A	42	GLU	-1	-0.908	-0.806	20.377	0.214	0.214	0.000	0.000	0.000	0.000
82	A	43	THR	0	-0.062	-0.101	20.187	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	43	THR	0	0.034	0.095	18.601	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	44	VAL	0	0.073	-0.084	16.559	0.072	0.072	0.000	0.000	0.000	0.000
85	A	44	VAL	0	-0.093	0.086	15.293	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	45	LEU	0	0.113	-0.084	13.769	-0.085	-0.085	0.000	0.000	0.000	0.000
87	A	45	LEU	0	-0.074	0.114	13.120	0.016	0.016	0.000	0.000	0.000	0.000
88	A	46	GLU	0	0.078	-0.147	10.515	0.143	0.143	0.000	0.000	0.000	0.000
89	A	46	GLU	-1	-0.945	-0.812	9.954	-0.567	-0.567	0.000	0.000	0.000	0.000
90	A	47	GLY	0	0.042	-0.086	7.956	-0.036	-0.036	0.000	0.000	0.000	0.000
91	A	48	GLU	0	0.109	-0.007	3.880	-0.291	-0.230	0.001	-0.062	0.001	0.000
92	A	48	GLU	-1	-0.963	-0.834	2.484	-6.915	-5.240	1.828	-1.774	-1.729	-0.020
93	A	49	PHE	0	0.091	-0.090	3.421	-1.159	-0.599	0.014	-0.306	-0.267	0.001
94	A	49	PHE	0	-0.065	0.064	4.123	0.160	0.423	0.007	-0.098	-0.172	0.000
95	A	50	ASP	0	0.087	-0.129	4.740	-0.743	-0.650	-0.002	-0.004	-0.087	0.000
96	A	50	ASP	-1	-1.029	-0.848	5.891	2.621	2.621	0.000	0.000	0.000	0.000
97	A	51	GLU	0	0.063	-0.112	6.797	-0.196	-0.196	0.000	0.000	0.000	0.000
98	A	51	GLU	-1	-0.948	-0.839	7.462	-0.317	-0.317	0.000	0.000	0.000	0.000
99	A	52	LEU	0	0.099	-0.099	8.088	-0.205	-0.205	0.000	0.000	0.000	0.000
100	A	52	LEU	0	-0.094	0.112	8.218	0.043	0.043	0.000	0.000	0.000	0.000
101	A	53	MET	0	0.046	-0.120	9.245	-0.243	-0.243	0.000	0.000	0.000	0.000
102	A	53	MET	0	-0.111	0.110	9.136	-0.057	-0.057	0.000	0.000	0.000	0.000
103	A	54	ARG	0	0.117	-0.102	10.902	-0.129	-0.129	0.000	0.000	0.000	0.000
104	A	54	ARG	1	0.798	1.051	11.490	-0.338	-0.338	0.000	0.000	0.000	0.000
105	A	55	ILE	0	0.051	-0.094	12.445	-0.069	-0.069	0.000	0.000	0.000	0.000
106	A	55	ILE	0	-0.083	0.104	12.382	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	56	LEU	0	0.117	-0.080	13.642	-0.107	-0.107	0.000	0.000	0.000	0.000
108	A	56	LEU	0	-0.118	0.075	14.156	0.014	0.014	0.000	0.000	0.000	0.000
109	A	57	LYS	0	0.077	-0.103	15.261	-0.071	-0.071	0.000	0.000	0.000	0.000
110	A	57	LYS	1	0.825	1.056	16.105	-0.498	-0.498	0.000	0.000	0.000	0.000
111	A	58	GLU	0	0.112	-0.099	16.948	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	58	GLU	-1	-1.016	-0.859	17.393	0.250	0.250	0.000	0.000	0.000	0.000
113	A	59	ALA	0	0.164	-0.062	18.137	-0.045	-0.045	0.000	0.000	0.000	0.000
114	A	59	ALA	0	-0.101	0.073	18.473	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	60	LEU	0	0.047	-0.102	19.659	-0.048	-0.048	0.000	0.000	0.000	0.000
116	A	60	LEU	0	-0.121	0.063	19.240	0.004	0.004	0.000	0.000	0.000	0.000
117	A	61	GLU	0	0.043	-0.129	21.326	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	61	GLU	-1	-0.991	-0.846	20.986	0.349	0.349	0.000	0.000	0.000	0.000
119	A	62	VAL	0	0.048	-0.111	22.723	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	62	VAL	0	-0.067	0.097	22.609	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	63	ALA	0	0.100	-0.073	24.131	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	63	ALA	0	-0.104	0.063	24.552	0.002	0.002	0.000	0.000	0.000	0.000
123	A	64	GLY	0	-0.096	-0.144	25.597	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	65	GLN	0	0.061	0.006	27.500	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	65	GLN	0	-0.116	0.086	28.203	0.009	0.009	0.000	0.000	0.000	0.000
126	A	66	GLU	0	0.062	-0.123	29.429	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	66	GLU	-1	-0.908	-0.830	29.547	0.115	0.115	0.000	0.000	0.000	0.000
128	A	67	ALA	0	0.053	-0.133	30.960	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	67	ALA	0	-0.106	0.074	30.671	0.000	0.000	0.000	0.000	0.000	0.000
130	A	68	ASP	0	0.119	-0.073	31.202	0.012	0.012	0.000	0.000	0.000	0.000
131	A	68	ASP	-1	-1.036	-0.868	34.652	0.138	0.138	0.000	0.000	0.000	0.000
132	A	69	ASN	0	0.047	-0.097	31.368	0.012	0.012	0.000	0.000	0.000	0.000
133	A	69	ASN	0	-0.181	0.050	32.496	0.008	0.008	0.000	0.000	0.000	0.000
134	A	70	VAL	0	0.109	-0.130	27.467	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	70	VAL	0	-0.041	0.153	25.783	0.001	0.001	0.000	0.000	0.000	0.000
136	A	71	PHE	0	0.129	-0.079	26.397	0.021	0.021	0.000	0.000	0.000	0.000
137	A	71	PHE	0	-0.126	0.081	25.664	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	72	ALA	0	0.027	-0.114	22.561	-0.029	-0.029	0.000	0.000	0.000	0.000
139	A	72	ALA	0	-0.035	0.119	21.806	0.006	0.006	0.000	0.000	0.000	0.000
140	A	73	ASN	0	0.038	-0.080	21.906	0.023	0.023	0.000	0.000	0.000	0.000
141	A	73	ASN	0	-0.114	0.054	22.082	0.014	0.014	0.000	0.000	0.000	0.000
142	A	74	VAL	0	0.060	-0.123	17.420	-0.046	-0.046	0.000	0.000	0.000	0.000
143	A	74	VAL	0	-0.026	0.130	15.403	0.013	0.013	0.000	0.000	0.000	0.000
144	A	75	LYS	0	-0.006	-0.126	16.096	0.025	0.025	0.000	0.000	0.000	0.000
145	A	75	LYS	1	0.814	1.036	15.955	-0.249	-0.249	0.000	0.000	0.000	0.000
146	A	76	ILE	0	0.140	-0.092	11.967	-0.088	-0.088	0.000	0.000	0.000	0.000
147	A	76	ILE	0	-0.059	0.117	9.903	0.033	0.033	0.000	0.000	0.000	0.000
148	A	77	ASN	0	-0.010	-0.124	10.383	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	77	ASN	0	-0.085	0.092	10.777	-0.223	-0.223	0.000	0.000	0.000	0.000
150	A	78	VAL	0	0.069	-0.113	6.317	-0.396	-0.396	0.000	0.000	0.000	0.000
151	A	78	VAL	0	-0.024	0.124	5.526	0.096	0.096	0.000	0.000	0.000	0.000
152	A	79	GLY	0	-0.002	-0.085	4.558	-0.288	-0.220	-0.002	-0.004	-0.062	0.000
153	A	80	GLU	0	0.080	0.000	5.375	-0.637	-0.674	-0.002	-0.001	0.040	0.000
154	A	80	GLU	-1	-1.016	-0.857	6.302	-2.352	-2.352	0.000	0.000	0.000	0.000
155	A	81	ILE	0	0.004	-0.164	7.367	0.155	0.155	0.000	0.000	0.000	0.000
156	A	81	ILE	0	-0.099	0.113	7.330	0.040	0.040	0.000	0.000	0.000	0.000
157	A	82	LEU	0	0.092	-0.083	9.381	-0.298	-0.298	0.000	0.000	0.000	0.000
158	A	82	LEU	0	-0.077	0.081	12.702	0.034	0.034	0.000	0.000	0.000	0.000
159	A	83	SER	0	0.091	-0.086	11.835	0.100	0.100	0.000	0.000	0.000	0.000
160	A	83	SER	0	-0.014	0.090	12.105	0.033	0.033	0.000	0.000	0.000	0.000
161	A	84	ILE	0	0.027	-0.117	12.715	0.084	0.084	0.000	0.000	0.000	0.000
162	A	84	ILE	0	-0.028	0.116	13.702	0.012	0.012	0.000	0.000	0.000	0.000
163	A	85	ASP	0	0.107	-0.118	15.407	0.069	0.069	0.000	0.000	0.000	0.000
164	A	85	ASP	-1	-1.028	-0.839	16.494	-0.326	-0.326	0.000	0.000	0.000	0.000
165	A	86	GLU	0	0.106	-0.093	15.966	0.051	0.051	0.000	0.000	0.000	0.000
166	A	86	GLU	-1	-0.988	-0.838	13.529	-0.692	-0.692	0.000	0.000	0.000	0.000
167	A	87	LYS	0	0.024	-0.101	16.380	0.031	0.031	0.000	0.000	0.000	0.000
168	A	87	LYS	1	0.788	1.000	12.399	0.030	0.030	0.000	0.000	0.000	0.000
169	A	88	LEU	0	-0.029	-0.168	17.856	0.038	0.038	0.000	0.000	0.000	0.000
170	A	88	LEU	0	-0.028	0.141	19.513	0.006	0.006	0.000	0.000	0.000	0.000
171	A	89	GLU	0	0.064	-0.096	20.305	0.029	0.029	0.000	0.000	0.000	0.000
172	A	89	GLU	-1	-1.034	-0.837	20.716	-0.168	-0.168	0.000	0.000	0.000	0.000
173	A	90	LYS	0	-0.039	-0.138	21.605	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	90	LYS	1	0.875	0.964	18.792	0.054	0.054	0.000	0.000	0.000	0.000

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