FMO DATABASE

FMODB ID: ZY73N

Calculation Name: 1IQV-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 1IQV

Chain ID: A

ChEMBL ID:
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UniProt ID: O59230

Base Structure: X-ray

Registration Date: 2023-03-13

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	166
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1692985.690573
FMO2-HF: Nuclear repulsion	1627511.875104
FMO2-HF: Total energy	-65473.815469
FMO2-MP2: Total energy	-65665.952419

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:18:ILE)

Summations of interaction energy for fragment #1(A:18:ILE)

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.
-6.587	-5.376	9.464	-5.137	-5.538	0

Interaction energy analysis for fragmet #1(A:18:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : -0.010

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	20	VAL	0	0.039	0.012	3.375	1.319	2.528	-0.008	-0.265	-0.935	0.004
4	A	21	MET	0	-0.062	-0.025	6.068	-0.164	-0.164	0.000	0.000	0.000	0.000
5	A	22	GLY	0	0.024	0.013	5.643	-0.283	-0.283	0.000	0.000	0.000	0.000
6	A	23	ARG	1	0.792	0.882	6.661	-0.436	-0.436	0.000	0.000	0.000	0.000
7	A	24	TRP	0	-0.021	-0.022	7.992	-0.112	-0.112	0.000	0.000	0.000	0.000
8	A	25	SER	0	0.066	0.040	6.205	-0.229	-0.229	0.000	0.000	0.000	0.000
9	A	26	THR	0	-0.040	-0.062	6.333	0.248	0.248	0.000	0.000	0.000	0.000
10	A	27	GLU	-1	-0.914	-0.940	7.361	-1.465	-1.465	0.000	0.000	0.000	0.000
11	A	28	ASP	-1	-0.859	-0.906	8.859	-0.601	-0.601	0.000	0.000	0.000	0.000
12	A	29	VAL	0	-0.133	-0.063	11.294	0.134	0.134	0.000	0.000	0.000	0.000
13	A	30	GLU	-1	-0.868	-0.952	13.106	-0.326	-0.326	0.000	0.000	0.000	0.000
14	A	31	VAL	0	-0.051	-0.014	15.091	0.036	0.036	0.000	0.000	0.000	0.000
15	A	32	LYS	1	0.855	0.919	17.728	0.255	0.255	0.000	0.000	0.000	0.000
16	A	33	ASP	-1	-0.779	-0.827	21.292	-0.095	-0.095	0.000	0.000	0.000	0.000
17	A	34	PRO	0	0.030	-0.009	21.657	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	35	SER	0	-0.053	-0.061	22.773	0.001	0.001	0.000	0.000	0.000	0.000
19	A	36	LEU	0	-0.026	-0.033	19.870	0.011	0.011	0.000	0.000	0.000	0.000
20	A	37	LYS	1	0.956	0.985	16.098	0.330	0.330	0.000	0.000	0.000	0.000
21	A	38	PRO	0	-0.010	-0.005	16.614	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	39	TYR	0	-0.010	-0.011	17.180	0.004	0.004	0.000	0.000	0.000	0.000
23	A	40	ILE	0	-0.038	-0.014	13.359	0.039	0.039	0.000	0.000	0.000	0.000
24	A	41	ASN	0	0.003	-0.007	9.189	-0.155	-0.155	0.000	0.000	0.000	0.000
25	A	42	LEU	0	-0.040	-0.024	8.815	0.092	0.092	0.000	0.000	0.000	0.000
26	A	43	GLU	-1	-0.797	-0.874	6.110	-1.360	-1.360	0.000	0.000	0.000	0.000
27	A	44	PRO	0	-0.067	-0.020	1.823	0.709	-0.683	8.979	-4.569	-3.019	-0.006
28	A	45	ARG	1	0.966	0.975	2.575	-3.621	-2.227	0.493	-0.303	-1.584	0.002
29	A	64	VAL	0	0.010	0.019	12.905	0.024	0.024	0.000	0.000	0.000	0.000
30	A	65	HIS	1	0.971	0.987	7.271	-0.040	-0.040	0.000	0.000	0.000	0.000
31	A	66	ILE	0	0.088	0.034	10.542	0.097	0.097	0.000	0.000	0.000	0.000
32	A	67	VAL	0	0.065	0.044	9.475	0.035	0.035	0.000	0.000	0.000	0.000
33	A	68	GLU	-1	-0.913	-0.964	8.182	0.586	0.586	0.000	0.000	0.000	0.000
34	A	69	ARG	1	0.874	0.935	11.801	-0.055	-0.055	0.000	0.000	0.000	0.000
35	A	70	LEU	0	0.049	0.029	14.634	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	71	ILE	0	0.029	0.011	11.984	0.004	0.004	0.000	0.000	0.000	0.000
37	A	72	ASN	0	-0.022	-0.018	14.967	0.009	0.009	0.000	0.000	0.000	0.000
38	A	73	LYS	1	0.771	0.871	17.802	-0.115	-0.115	0.000	0.000	0.000	0.000
39	A	74	VAL	0	0.019	0.013	18.928	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	75	MET	0	-0.055	-0.028	17.499	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	76	ARG	1	0.844	0.928	21.064	-0.145	-0.145	0.000	0.000	0.000	0.000
42	A	77	SER	0	-0.013	0.010	23.906	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	78	GLY	0	0.023	0.001	25.167	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	79	GLY	0	0.019	0.023	25.262	0.014	0.014	0.000	0.000	0.000	0.000
45	A	80	SER	0	-0.034	-0.012	27.091	0.008	0.008	0.000	0.000	0.000	0.000
46	A	98	SER	0	0.109	0.051	19.879	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	99	LYS	1	0.987	0.967	21.330	-0.179	-0.179	0.000	0.000	0.000	0.000
48	A	100	LYS	1	1.006	0.996	13.543	-0.578	-0.578	0.000	0.000	0.000	0.000
49	A	101	VAL	0	0.059	0.031	16.400	0.028	0.028	0.000	0.000	0.000	0.000
50	A	102	ARG	1	0.990	1.003	17.486	-0.224	-0.224	0.000	0.000	0.000	0.000
51	A	103	ALA	0	0.027	0.015	17.888	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	104	TYR	0	-0.019	-0.011	10.065	0.086	0.086	0.000	0.000	0.000	0.000
53	A	105	GLU	-1	-0.855	-0.953	15.170	0.548	0.548	0.000	0.000	0.000	0.000
54	A	106	VAL	0	-0.042	-0.003	17.271	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	107	VAL	0	0.010	-0.001	14.045	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	108	LYS	1	0.931	0.971	11.383	-0.624	-0.624	0.000	0.000	0.000	0.000
57	A	109	GLU	-1	-0.901	-0.961	15.082	0.158	0.158	0.000	0.000	0.000	0.000
58	A	110	ALA	0	0.029	0.013	18.327	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	111	PHE	0	-0.002	-0.013	11.688	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	112	LYS	1	0.928	0.970	15.200	-0.331	-0.331	0.000	0.000	0.000	0.000
61	A	113	ILE	0	0.002	0.013	17.600	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	114	ILE	0	0.006	-0.002	18.168	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	115	GLU	-1	-0.832	-0.888	15.245	-0.054	-0.054	0.000	0.000	0.000	0.000
64	A	116	LYS	1	0.899	0.954	19.035	-0.045	-0.045	0.000	0.000	0.000	0.000
65	A	117	ARG	1	0.949	0.975	21.897	-0.053	-0.053	0.000	0.000	0.000	0.000
66	A	118	THR	0	-0.035	-0.019	21.146	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	119	GLY	0	0.030	0.016	21.410	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	120	LYS	1	0.904	0.961	18.786	0.076	0.076	0.000	0.000	0.000	0.000
69	A	121	ASN	0	0.074	0.032	11.016	0.109	0.109	0.000	0.000	0.000	0.000
70	A	122	PRO	0	0.031	0.004	13.511	0.001	0.001	0.000	0.000	0.000	0.000
71	A	123	ILE	0	-0.004	-0.002	9.228	0.040	0.040	0.000	0.000	0.000	0.000
72	A	124	GLN	0	0.033	0.028	13.482	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	125	VAL	0	-0.009	0.001	15.688	0.020	0.020	0.000	0.000	0.000	0.000
74	A	126	LEU	0	-0.021	-0.012	14.034	0.021	0.021	0.000	0.000	0.000	0.000
75	A	127	VAL	0	-0.001	-0.002	14.728	0.017	0.017	0.000	0.000	0.000	0.000
76	A	128	TRP	0	0.056	0.034	17.529	0.019	0.019	0.000	0.000	0.000	0.000
77	A	129	ALA	0	-0.016	-0.009	20.550	0.012	0.012	0.000	0.000	0.000	0.000
78	A	130	ILE	0	-0.056	-0.041	16.793	0.014	0.014	0.000	0.000	0.000	0.000
79	A	131	GLU	-1	-0.868	-0.962	20.328	-0.150	-0.150	0.000	0.000	0.000	0.000
80	A	132	ASN	0	-0.038	-0.011	22.731	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	133	ALA	0	-0.035	-0.029	24.100	0.008	0.008	0.000	0.000	0.000	0.000
82	A	134	ALA	0	-0.027	-0.006	23.336	0.010	0.010	0.000	0.000	0.000	0.000
83	A	135	PRO	0	-0.036	-0.002	25.384	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	136	ARG	1	0.874	0.900	28.105	0.047	0.047	0.000	0.000	0.000	0.000
85	A	137	GLH	0	-0.059	-0.053	29.886	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	138	ASP	-1	-0.845	-0.931	31.106	0.007	0.007	0.000	0.000	0.000	0.000
87	A	139	THR	0	-0.057	-0.019	33.470	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	140	THR	0	-0.035	-0.005	35.818	0.005	0.005	0.000	0.000	0.000	0.000
89	A	141	SER	0	-0.018	-0.026	37.986	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	142	VAL	0	0.012	0.002	40.945	0.002	0.002	0.000	0.000	0.000	0.000
91	A	143	MET	0	-0.059	-0.020	44.033	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	144	PHE	0	0.018	0.026	46.548	0.002	0.002	0.000	0.000	0.000	0.000
93	A	145	GLY	0	0.032	0.012	49.448	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	146	GLY	0	0.027	0.007	52.484	0.001	0.001	0.000	0.000	0.000	0.000
95	A	147	ILE	0	-0.012	-0.004	49.680	0.000	0.000	0.000	0.000	0.000	0.000
96	A	148	ARG	1	0.902	0.919	42.498	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	149	TYR	0	0.020	0.010	45.829	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	150	HIS	0	0.017	0.037	40.389	0.003	0.003	0.000	0.000	0.000	0.000
99	A	151	VAL	0	0.060	0.034	40.763	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	152	ALA	0	0.040	0.029	37.967	0.002	0.002	0.000	0.000	0.000	0.000
101	A	153	VAL	0	-0.053	-0.031	33.971	0.000	0.000	0.000	0.000	0.000	0.000
102	A	154	ASP	-1	-0.902	-0.950	30.582	-0.032	-0.032	0.000	0.000	0.000	0.000
103	A	155	ILE	0	-0.062	-0.017	27.207	0.007	0.007	0.000	0.000	0.000	0.000
104	A	156	SER	0	0.065	0.028	25.403	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	157	PRO	0	0.097	0.032	22.175	0.006	0.006	0.000	0.000	0.000	0.000
106	A	158	LEU	0	0.033	0.002	18.109	0.005	0.005	0.000	0.000	0.000	0.000
107	A	159	ARG	1	0.947	0.986	21.294	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	160	ARG	1	0.886	0.951	23.561	0.070	0.070	0.000	0.000	0.000	0.000
109	A	161	LEU	0	0.024	0.012	17.303	0.008	0.008	0.000	0.000	0.000	0.000
110	A	162	ASP	-1	-0.851	-0.902	20.835	0.089	0.089	0.000	0.000	0.000	0.000
111	A	163	VAL	0	0.001	-0.001	21.709	0.015	0.015	0.000	0.000	0.000	0.000
112	A	164	ALA	0	0.052	0.034	21.931	0.008	0.008	0.000	0.000	0.000	0.000
113	A	165	LEU	0	-0.007	-0.021	16.798	0.013	0.013	0.000	0.000	0.000	0.000
114	A	166	ARG	1	0.857	0.927	20.954	-0.052	-0.052	0.000	0.000	0.000	0.000
115	A	167	ASN	0	0.063	0.018	23.722	0.015	0.015	0.000	0.000	0.000	0.000
116	A	168	ILE	0	0.021	0.032	21.003	0.003	0.003	0.000	0.000	0.000	0.000
117	A	169	ALA	0	-0.017	-0.011	21.737	0.007	0.007	0.000	0.000	0.000	0.000
118	A	170	LEU	0	-0.019	-0.015	23.509	0.005	0.005	0.000	0.000	0.000	0.000
119	A	171	GLY	0	0.048	0.029	27.064	0.000	0.000	0.000	0.000	0.000	0.000
120	A	172	ALA	0	-0.039	-0.015	24.501	0.000	0.000	0.000	0.000	0.000	0.000
121	A	173	SER	0	-0.008	-0.015	26.402	0.004	0.004	0.000	0.000	0.000	0.000
122	A	174	ALA	0	0.016	0.011	27.688	0.000	0.000	0.000	0.000	0.000	0.000
123	A	175	LYS	1	0.743	0.861	27.044	-0.053	-0.053	0.000	0.000	0.000	0.000
124	A	176	CYS	0	-0.050	-0.004	28.039	0.002	0.002	0.000	0.000	0.000	0.000
125	A	177	TYR	0	-0.005	0.000	30.166	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	178	ARG	1	0.974	0.998	32.774	-0.048	-0.048	0.000	0.000	0.000	0.000
127	A	179	THR	0	-0.073	-0.048	32.473	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	180	LYS	1	0.965	0.975	34.053	-0.051	-0.051	0.000	0.000	0.000	0.000
129	A	181	MET	0	0.002	0.031	29.013	0.001	0.001	0.000	0.000	0.000	0.000
130	A	182	SER	0	0.013	0.005	26.115	0.010	0.010	0.000	0.000	0.000	0.000
131	A	183	PHE	0	0.031	-0.013	23.686	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	184	ALA	0	0.021	0.006	21.487	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	185	GLU	-1	-0.836	-0.926	22.731	0.080	0.080	0.000	0.000	0.000	0.000
134	A	186	ALA	0	0.020	0.027	25.288	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	187	LEU	0	0.034	0.002	18.841	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	188	ALA	0	0.006	0.001	21.573	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	189	GLU	-1	-0.838	-0.917	22.527	0.023	0.023	0.000	0.000	0.000	0.000
138	A	190	GLU	-1	-0.833	-0.925	24.586	0.019	0.019	0.000	0.000	0.000	0.000
139	A	191	ILE	0	-0.020	-0.010	18.520	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	192	ILE	0	0.021	0.005	22.634	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	193	LEU	0	-0.013	0.011	24.417	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	194	ALA	0	0.011	0.015	24.259	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	195	ALA	0	-0.019	-0.011	22.425	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	196	ASN	0	-0.085	-0.048	24.359	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	197	LYS	1	0.896	0.964	27.729	0.066	0.066	0.000	0.000	0.000	0.000
146	A	198	ASP	-1	-0.795	-0.892	29.685	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	199	PRO	0	0.010	-0.008	31.284	0.005	0.005	0.000	0.000	0.000	0.000
148	A	200	LYS	1	0.931	0.962	32.660	0.001	0.001	0.000	0.000	0.000	0.000
149	A	201	SER	0	-0.061	-0.017	27.680	0.005	0.005	0.000	0.000	0.000	0.000
150	A	202	TYR	0	0.020	0.008	28.635	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	203	ALA	0	-0.013	-0.020	25.889	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	204	TYR	0	0.007	0.002	27.895	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	205	SER	0	0.007	0.002	29.304	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	206	LYS	1	0.918	0.952	30.414	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	207	LYS	1	0.850	0.953	28.270	0.036	0.036	0.000	0.000	0.000	0.000
156	A	208	LEU	0	-0.035	-0.025	30.706	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	209	GLU	-1	-0.951	-0.980	33.939	0.012	0.012	0.000	0.000	0.000	0.000
158	A	210	ILE	0	-0.007	-0.003	30.617	0.000	0.000	0.000	0.000	0.000	0.000
159	A	211	GLU	-1	-0.728	-0.861	31.263	-0.038	-0.038	0.000	0.000	0.000	0.000
160	A	212	ARG	1	0.956	1.005	35.028	0.004	0.004	0.000	0.000	0.000	0.000
161	A	213	ILE	0	0.021	0.003	37.978	0.000	0.000	0.000	0.000	0.000	0.000
162	A	214	ALA	0	0.007	0.002	36.082	0.000	0.000	0.000	0.000	0.000	0.000
163	A	215	GLU	-1	-0.863	-0.902	37.528	-0.030	-0.030	0.000	0.000	0.000	0.000
164	A	216	SER	0	-0.036	-0.013	39.855	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	217	SER	0	-0.097	-0.052	41.005	0.002	0.002	0.000	0.000	0.000	0.000
166	A	218	ARG	1	0.891	0.950	36.834	0.028	0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:ILE)