FMO DATABASE

FMODB ID: R8198

Calculation Name: 3ENP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ENP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y3C4

Base Structure: X-ray

Registration Date: 2023-09-20

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	-1867731.707421
FMO2-HF: Nuclear repulsion	1798606.63814
FMO2-HF: Total energy	-69125.069281
FMO2-MP2: Total energy	-69325.628618

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.
-12.347	-11.514	17.889	-7.686	-11.035	-0.063

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 : -0.047 / q_NPA : -0.027

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	3	LEU	0	-0.029	-0.010	3.848	0.225	3.251	0.086	-1.457	-1.656	0.001
4	A	4	THR	0	-0.011	-0.025	6.841	-0.283	-0.283	0.000	0.000	0.000	0.000
5	A	5	HIS	0	-0.027	-0.016	9.827	0.110	0.110	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.015	0.010	13.251	-0.033	-0.033	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.008	0.002	16.769	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.874	-0.918	19.938	-0.055	-0.055	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.036	-0.020	22.577	0.007	0.007	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.058	-0.031	22.951	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.064	0.028	20.302	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.765	-0.883	19.367	-0.080	-0.080	0.000	0.000	0.000	0.000
13	A	13	CYS	0	-0.114	-0.058	19.665	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.786	0.885	13.928	0.138	0.138	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.001	-0.002	13.450	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.016	0.015	8.529	0.068	0.068	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.027	-0.008	8.406	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.043	0.016	4.324	-0.636	-0.543	-0.001	-0.015	-0.077	0.000
19	A	19	LEU	0	-0.024	-0.005	4.039	0.938	1.078	-0.001	-0.020	-0.119	0.000
20	A	20	PHE	0	0.031	0.012	4.470	-0.609	-0.491	-0.001	-0.011	-0.106	0.000
21	A	21	LYS	1	0.834	0.915	7.224	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.819	-0.904	9.681	0.200	0.200	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.043	-0.006	11.189	0.020	0.020	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.816	0.886	13.570	-0.067	-0.067	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.048	0.022	15.224	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.043	0.030	16.681	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.011	0.004	17.548	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.816	-0.900	19.815	-0.064	-0.064	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.039	-0.012	13.628	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.878	0.928	17.520	0.105	0.105	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.759	0.851	20.005	0.074	0.074	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.885	0.934	16.349	0.132	0.132	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.010	0.007	18.304	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.113	-0.057	19.985	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.866	-0.913	23.358	-0.074	-0.074	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.014	0.010	21.631	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.040	-0.027	20.967	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.034	-0.016	13.362	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.879	-0.926	14.477	-0.205	-0.205	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.000	-0.008	14.376	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.076	-0.055	15.091	0.047	0.047	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.013	0.009	13.291	-0.074	-0.074	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.002	-0.017	13.598	0.064	0.064	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.051	0.041	13.496	-0.059	-0.059	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.018	-0.003	11.177	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.041	-0.032	13.254	0.035	0.035	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.013	-0.005	16.342	0.030	0.030	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.038	-0.018	13.592	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.020	-0.004	14.942	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.845	-0.917	13.819	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.005	-0.008	10.332	-0.039	-0.039	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.039	0.017	12.974	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.022	0.006	16.383	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.004	-0.011	12.770	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.018	0.014	14.137	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.036	0.031	17.411	0.012	0.012	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.014	-0.002	19.064	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.007	-0.011	17.544	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.008	-0.016	19.691	0.011	0.011	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.861	0.951	22.375	0.080	0.080	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.011	-0.009	21.994	0.007	0.007	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.029	0.000	21.027	0.006	0.006	0.000	0.000	0.000	0.000
63	A	63	HIS	0	-0.020	-0.022	24.066	0.013	0.013	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.024	0.000	27.249	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.015	-0.026	24.980	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.832	0.926	24.720	0.090	0.090	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.022	0.029	28.928	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.014	0.007	30.940	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.791	0.871	31.173	0.059	0.059	0.000	0.000	0.000	0.000
70	A	70	MET	0	-0.020	0.026	26.332	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.854	0.912	29.036	0.068	0.068	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.076	-0.063	26.278	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.966	0.973	27.471	0.077	0.077	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.038	0.013	23.172	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.102	0.057	20.469	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.025	0.016	18.588	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.037	-0.006	19.839	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.747	-0.852	22.644	-0.096	-0.096	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.042	0.024	17.118	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.009	0.001	18.313	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.038	-0.032	20.585	0.014	0.014	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.037	-0.039	22.873	0.019	0.019	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.038	0.041	17.013	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.039	0.008	21.514	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.018	0.012	24.520	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.020	-0.021	27.440	0.008	0.008	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.039	-0.009	28.847	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.014	0.031	31.250	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.095	0.041	27.745	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.031	-0.027	27.412	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.853	-0.891	28.083	-0.062	-0.062	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.070	0.037	24.586	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.015	-0.002	22.814	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.834	0.909	23.344	0.066	0.066	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.838	0.909	22.864	0.078	0.078	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.057	0.024	19.049	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.014	0.020	17.873	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.025	0.009	15.011	0.017	0.017	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.057	-0.064	18.175	0.026	0.026	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.012	-0.017	19.622	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.024	-0.016	20.993	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.798	-0.848	15.966	-0.134	-0.134	0.000	0.000	0.000	0.000
103	A	103	THR	0	0.053	0.023	15.320	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.056	-0.039	11.127	0.039	0.039	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.013	-0.001	10.295	0.033	0.033	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.009	0.011	8.043	-0.191	-0.191	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.008	0.009	8.886	0.188	0.188	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.001	-0.003	9.389	-0.190	-0.190	0.000	0.000	0.000	0.000
109	A	109	TYR	0	0.004	-0.002	9.322	0.054	0.054	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.023	-0.019	13.801	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.838	-0.897	14.254	-0.190	-0.190	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.779	-0.893	17.622	-0.086	-0.086	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.005	-0.003	20.686	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.894	-0.925	22.243	-0.078	-0.078	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.777	0.863	21.011	0.103	0.103	0.000	0.000	0.000	0.000
116	A	116	GLN	0	0.056	0.037	16.363	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.016	-0.009	13.486	0.010	0.010	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.020	-0.019	12.232	-0.041	-0.041	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.029	-0.022	5.996	0.105	0.105	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.785	-0.883	9.165	-0.190	-0.190	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.027	0.011	10.188	0.020	0.020	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.002	0.007	10.240	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.022	-0.021	5.309	-0.046	-0.046	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.069	-0.046	8.808	0.059	0.059	0.000	0.000	0.000	0.000
125	A	125	GLN	0	0.025	0.032	12.212	0.037	0.037	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.054	-0.027	9.951	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.893	-0.937	11.735	0.078	0.078	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.006	-0.024	11.326	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	129	HIS	0	0.020	0.033	7.131	-0.090	-0.090	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.028	0.015	2.042	-6.947	-7.656	6.967	-3.237	-3.020	-0.035
131	A	131	VAL	0	-0.012	-0.012	3.374	1.467	2.570	0.042	-0.337	-0.808	0.000
132	A	132	SER	0	0.026	0.009	2.018	-8.464	-9.473	10.639	-4.888	-4.742	-0.029
133	A	133	LEU	0	0.057	0.019	2.976	2.265	0.336	0.158	2.279	-0.507	0.000
134	A	134	LYS	1	0.922	0.961	5.267	-0.613	-0.613	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.017	-0.014	6.775	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.036	0.022	8.539	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.010	-0.014	10.309	0.022	0.022	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.883	-0.920	11.456	0.206	0.206	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.039	-0.027	10.136	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.039	0.016	14.180	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.064	0.030	16.102	0.033	0.033	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.077	0.023	19.666	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.001	-0.005	21.871	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.815	-0.899	21.903	-0.053	-0.053	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.022	0.013	19.650	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.827	0.907	22.738	0.014	0.014	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.796	0.891	26.292	0.049	0.049	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.064	-0.035	23.072	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.010	-0.017	21.059	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.838	0.930	26.594	0.049	0.049	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.041	0.041	24.780	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.027	0.016	29.353	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.004	-0.007	29.779	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.032	-0.021	30.446	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.834	-0.914	26.016	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.798	-0.869	26.685	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.026	-0.018	23.745	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.008	-0.009	17.538	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.012	0.019	20.955	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.059	0.007	21.871	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.030	-0.013	22.794	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.007	0.002	18.153	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.852	-0.923	21.741	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.012	-0.004	24.758	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.039	-0.025	20.966	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.045	0.015	20.610	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	167	CYS	0	-0.015	0.002	24.464	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.810	0.906	26.648	0.041	0.041	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.055	-0.018	20.577	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.050	-0.036	26.189	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.054	-0.047	28.526	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.813	0.929	26.790	0.086	0.086	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.874	-0.926	30.820	-0.062	-0.062	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.018	0.023	32.650	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.002	0.010	34.434	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:1:MET)