FMO DATABASE

FMODB ID: P4JGN

Calculation Name: 1I1J-A-Xray18

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I1J

Chain ID: A

ChEMBL ID:

UniProt ID: Q16674

Base Structure: X-ray

Registration Date: 2018-06-04

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	176
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-995128.101988
FMO2-HF: Nuclear repulsion	946743.465584
FMO2-HF: Total energy	-48384.636404
FMO2-MP2: Total energy	-48520.58144

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:0:ACE)

Summations of interaction energy for fragment #1(A:0:ACE)

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.
0.204	1.121	-0.012	-0.367	-0.538	-0.001

Interaction energy analysis for fragmet #1(A:0:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.015

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	2	PRO	0	-0.003	0.008	3.812	0.914	1.831	-0.012	-0.367	-0.538	-0.001
4	A	3	MET	0	0.007	0.016	5.277	0.217	0.217	0.000	0.000	0.000	0.000
5	A	4	PRO	0	0.012	0.015	5.083	0.035	0.035	0.000	0.000	0.000	0.000
6	A	5	LYS	1	0.865	0.950	7.409	-0.226	-0.226	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.002	0.023	10.993	0.080	0.080	0.000	0.000	0.000	0.000
8	A	7	ALA	0	-0.020	-0.012	13.419	0.032	0.032	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.877	-0.906	12.774	0.317	0.317	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.809	0.888	15.198	-0.145	-0.145	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.845	0.921	18.959	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.033	-0.009	21.665	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	17	CYS	0	-0.129	-0.063	25.448	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	13	ALA	0	0.005	0.003	27.760	0.003	0.003	0.000	0.000	0.000	0.000
15	A	14	ASP	-1	-0.799	-0.936	30.161	0.023	0.023	0.000	0.000	0.000	0.000
16	A	15	GLN	0	0.015	-0.001	27.815	0.003	0.003	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.874	-0.930	27.073	0.019	0.019	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.029	0.020	28.151	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.037	0.039	31.024	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.007	0.027	31.805	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.006	-0.012	28.326	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.051	-0.029	32.328	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	MET	0	0.025	0.042	33.589	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.014	-0.003	32.626	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.023	0.013	34.751	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.004	0.004	32.179	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.003	0.002	32.806	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.044	-0.021	30.215	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.820	-0.910	30.479	0.013	0.013	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.017	-0.022	20.503	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	MET	0	0.066	0.044	23.924	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.032	-0.005	21.692	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.025	0.024	17.646	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.701	-0.840	14.901	-0.055	-0.055	0.000	0.000	0.000	0.000
35	A	106	CYS	0	-0.039	0.003	16.980	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.868	0.902	12.032	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.057	-0.028	15.774	0.019	0.019	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.018	0.025	20.897	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.050	-0.025	24.640	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.002	0.015	26.835	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.059	0.045	29.658	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.888	0.916	32.678	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.021	0.029	35.052	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.069	0.045	32.927	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.004	0.014	35.065	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.027	-0.010	29.250	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.006	-0.008	32.141	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.026	-0.015	27.739	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.028	0.003	27.496	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.025	-0.020	22.783	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.842	0.916	24.247	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.007	0.004	17.339	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.929	0.953	19.708	-0.120	-0.120	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.025	0.004	18.020	0.020	0.020	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.981	0.960	9.563	-0.747	-0.747	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.102	0.067	15.671	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.882	0.961	16.804	-0.212	-0.212	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.014	0.016	18.999	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.017	0.007	17.920	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	60	TRP	0	0.020	0.000	21.368	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.012	0.007	23.183	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.033	0.007	24.089	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.011	0.002	26.881	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.003	-0.005	29.587	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.008	0.016	32.103	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.007	0.016	35.870	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.916	-0.959	37.775	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.066	-0.022	40.493	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	TYR	0	0.017	-0.021	42.160	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.034	0.012	41.817	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.825	-0.883	38.262	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.001	-0.006	32.932	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.057	-0.010	31.480	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.035	-0.002	31.193	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.852	0.918	22.345	0.029	0.029	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.007	0.016	24.762	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.020	-0.018	22.241	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.022	0.003	18.990	0.015	0.015	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.024	0.007	21.724	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.042	0.027	22.041	0.009	0.009	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.025	0.032	23.560	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.042	0.005	25.995	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.049	-0.013	26.551	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.003	0.018	29.161	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.895	0.933	31.548	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.750	-0.851	32.184	0.046	0.046	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.728	-0.794	35.002	0.027	0.027	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.022	-0.002	37.643	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.004	0.012	35.688	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.044	0.004	35.622	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.850	0.907	35.036	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.023	0.031	34.262	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.082	0.043	30.185	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.841	0.911	29.605	-0.033	-0.033	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.016	0.006	28.095	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.777	-0.854	23.593	0.112	0.112	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.046	0.022	22.840	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.869	0.932	18.680	-0.034	-0.034	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.007	-0.028	15.560	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.855	-0.946	17.126	0.038	0.038	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.919	0.934	13.962	0.099	0.099	0.000	0.000	0.000	0.000
102	A	102	TRP	0	0.068	0.024	16.078	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.806	-0.861	17.394	0.036	0.036	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.025	-0.039	13.916	0.013	0.013	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.008	-0.005	15.359	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	107	NME	0	0.018	0.034	19.668	0.003	0.003	0.000	0.000	0.000	0.000
107	A	108	HOH	0	-0.001	-0.004	39.150	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	HOH	0	0.005	-0.003	24.529	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	HOH	0	0.005	0.008	23.532	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	111	HOH	0	0.008	0.004	28.792	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	HOH	0	0.016	0.010	28.914	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	HOH	0	-0.033	-0.030	23.094	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	114	HOH	0	0.016	0.017	39.707	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	HOH	0	-0.020	-0.018	36.196	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	HOH	0	-0.028	-0.010	29.801	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	HOH	0	0.021	0.017	45.373	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	HOH	0	0.023	0.014	28.567	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	119	HOH	0	-0.065	-0.050	30.531	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	120	HOH	0	-0.024	-0.018	40.001	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	HOH	0	0.001	-0.006	11.278	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	HOH	0	0.005	-0.005	35.765	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	HOH	0	-0.022	-0.025	32.171	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	HOH	0	0.005	0.002	35.962	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	HOH	0	-0.044	-0.033	34.150	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	HOH	0	0.001	-0.019	37.384	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	HOH	0	-0.002	-0.003	22.280	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	HOH	0	-0.011	-0.018	39.849	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	129	HOH	0	-0.032	-0.023	26.825	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	HOH	0	-0.022	-0.022	27.645	0.001	0.001	0.000	0.000	0.000	0.000
130	A	132	HOH	0	0.016	-0.003	30.415	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	133	HOH	0	-0.060	-0.033	41.409	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	HOH	0	-0.006	-0.009	30.527	0.001	0.001	0.000	0.000	0.000	0.000
133	A	137	HOH	0	-0.014	-0.019	36.522	0.001	0.001	0.000	0.000	0.000	0.000
134	A	138	HOH	0	-0.009	-0.005	22.369	0.003	0.003	0.000	0.000	0.000	0.000
135	A	139	HOH	0	0.004	-0.001	41.481	0.000	0.000	0.000	0.000	0.000	0.000
136	A	140	HOH	0	-0.027	-0.037	41.082	0.000	0.000	0.000	0.000	0.000	0.000
137	A	141	HOH	0	0.012	0.004	40.468	0.001	0.001	0.000	0.000	0.000	0.000
138	A	142	HOH	0	0.036	0.020	24.533	0.001	0.001	0.000	0.000	0.000	0.000
139	A	145	HOH	0	-0.035	-0.020	45.608	0.000	0.000	0.000	0.000	0.000	0.000
140	A	147	HOH	0	-0.012	-0.017	39.414	0.000	0.000	0.000	0.000	0.000	0.000
141	A	149	HOH	0	-0.017	-0.013	34.650	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	150	HOH	0	0.063	0.047	33.228	0.000	0.000	0.000	0.000	0.000	0.000
143	A	153	HOH	0	0.004	-0.003	10.099	-0.036	-0.036	0.000	0.000	0.000	0.000
144	A	154	HOH	0	-0.015	-0.022	18.817	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	155	HOH	0	-0.012	-0.020	33.830	0.001	0.001	0.000	0.000	0.000	0.000
146	A	157	HOH	0	-0.054	-0.036	40.723	0.000	0.000	0.000	0.000	0.000	0.000
147	A	158	HOH	0	0.033	0.021	26.119	0.001	0.001	0.000	0.000	0.000	0.000
148	A	160	HOH	0	-0.031	-0.026	24.273	0.002	0.002	0.000	0.000	0.000	0.000
149	A	161	HOH	0	0.014	0.012	29.816	0.000	0.000	0.000	0.000	0.000	0.000
150	A	162	HOH	0	-0.021	-0.017	37.157	0.000	0.000	0.000	0.000	0.000	0.000
151	A	163	HOH	0	-0.040	-0.023	36.887	0.001	0.001	0.000	0.000	0.000	0.000
152	A	164	HOH	0	0.012	0.014	16.637	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	166	HOH	0	-0.003	-0.007	23.885	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	168	HOH	0	-0.007	-0.021	20.910	0.004	0.004	0.000	0.000	0.000	0.000
155	A	169	HOH	0	-0.004	-0.008	33.170	0.001	0.001	0.000	0.000	0.000	0.000
156	A	170	HOH	0	-0.013	-0.008	22.013	0.002	0.002	0.000	0.000	0.000	0.000
157	A	174	HOH	0	-0.038	-0.033	36.029	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	175	HOH	0	-0.032	-0.022	31.202	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	176	HOH	0	0.025	0.018	47.148	0.000	0.000	0.000	0.000	0.000	0.000
160	A	178	HOH	0	0.035	0.028	39.397	0.000	0.000	0.000	0.000	0.000	0.000
161	A	180	HOH	0	0.060	0.037	23.256	0.004	0.004	0.000	0.000	0.000	0.000
162	A	182	HOH	0	-0.039	-0.029	13.491	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	184	HOH	0	-0.022	-0.026	15.212	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	186	HOH	0	-0.025	-0.023	32.590	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	187	HOH	0	-0.010	-0.002	28.625	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	188	HOH	0	-0.018	-0.011	30.417	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	189	HOH	0	-0.017	-0.014	40.827	0.000	0.000	0.000	0.000	0.000	0.000
168	A	193	HOH	0	-0.023	-0.002	20.640	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	198	HOH	0	0.028	0.023	39.446	0.001	0.001	0.000	0.000	0.000	0.000
170	A	200	HOH	0	-0.042	-0.023	33.106	0.002	0.002	0.000	0.000	0.000	0.000
171	A	206	HOH	0	-0.005	0.005	39.761	0.001	0.001	0.000	0.000	0.000	0.000
172	A	207	HOH	0	-0.050	-0.032	13.334	0.014	0.014	0.000	0.000	0.000	0.000
173	A	211	HOH	0	-0.031	-0.018	42.861	0.000	0.000	0.000	0.000	0.000	0.000
174	A	214	HOH	0	-0.045	-0.039	38.665	0.000	0.000	0.000	0.000	0.000	0.000
175	A	217	HOH	0	-0.011	-0.007	39.907	0.001	0.001	0.000	0.000	0.000	0.000
176	A	218	HOH	0	-0.057	-0.045	20.495	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE)