FMO DATABASE

FMODB ID: 16J8Z

Calculation Name: 1QR4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QR4

Chain ID: A

ChEMBL ID:

UniProt ID: P10039

Base Structure: X-ray

Registration Date: 2023-09-26

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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1558666.516877
FMO2-HF: Nuclear repulsion	1492580.915824
FMO2-HF: Total energy	-66085.601054
FMO2-MP2: Total energy	-66282.573093

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:ASP)

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

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.
-287.283	-296.592	41.464	-15.823	-16.332	0.167

Interaction energy analysis for fragmet #1(A:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.757 / q_NPA : -0.879

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	PRO	0	0.079	0.056	3.548	11.645	14.432	0.068	-1.376	-1.479	0.002
4	A	4	LYS	1	0.812	0.917	1.712	-110.815	-117.887	16.534	-5.496	-3.966	0.065
5	A	5	ASP	-1	-0.804	-0.906	7.299	29.916	29.916	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.035	-0.004	10.941	-1.047	-1.047	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.839	-0.901	12.567	18.087	18.087	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.041	-0.045	16.266	0.172	0.172	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.010	-0.010	19.734	-0.355	-0.355	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.856	-0.911	22.771	13.482	13.482	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.002	0.008	25.878	-0.111	-0.111	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.006	0.003	27.551	-0.543	-0.543	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.833	-0.894	29.933	9.133	9.133	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.031	-0.036	30.537	0.023	0.023	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.007	-0.027	26.535	0.095	0.095	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.003	0.006	22.790	-0.098	-0.098	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.022	0.003	21.997	0.739	0.739	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.015	0.005	16.783	0.334	0.334	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.897	0.942	15.122	-19.669	-19.669	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.024	-0.004	9.161	-0.681	-0.681	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.886	0.934	7.643	-30.556	-30.556	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.929	0.950	6.693	-29.119	-29.119	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.061	-0.027	2.787	-0.168	2.103	1.133	-1.473	-1.931	0.017
24	A	24	VAL	0	0.030	0.017	1.781	-18.283	-24.770	12.956	-3.296	-3.173	0.039
25	A	25	ALA	0	-0.041	-0.016	2.283	-18.955	-17.006	2.919	-2.004	-2.864	0.023
26	A	26	LYS	1	0.867	0.926	3.858	-28.517	-28.424	0.001	0.009	-0.104	0.000
27	A	27	PHE	0	-0.095	-0.062	5.885	2.216	2.216	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.826	-0.917	7.788	22.544	22.544	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.833	0.883	10.635	-21.273	-21.273	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.020	-0.014	8.150	4.604	4.604	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.850	0.917	11.669	-20.489	-20.489	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.004	0.006	13.315	1.641	1.641	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.027	-0.025	15.976	-0.928	-0.928	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.010	0.006	18.012	0.729	0.729	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.003	-0.002	20.796	-0.496	-0.496	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.076	0.057	23.673	0.114	0.114	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.036	-0.002	27.062	0.051	0.051	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.031	-0.008	29.190	-0.174	-0.174	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.016	0.016	26.591	-0.183	-0.183	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.874	0.942	26.311	-11.070	-11.070	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.893	0.942	19.660	-14.396	-14.396	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.027	-0.005	22.782	-0.972	-0.972	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.800	-0.896	19.607	16.375	16.375	0.000	0.000	0.000	0.000
44	A	44	MET	0	0.019	0.022	18.947	-0.724	-0.724	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.823	-0.883	16.163	19.273	19.273	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.006	-0.006	14.762	-0.941	-0.941	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.050	0.027	14.235	1.713	1.713	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.040	0.013	10.899	0.947	0.947	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.886	-0.931	11.233	21.945	21.945	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.027	-0.003	13.724	-0.174	-0.174	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.006	-0.016	10.791	1.915	1.915	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.013	-0.022	13.091	-0.361	-0.361	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.006	-0.014	16.313	-0.304	-0.304	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.052	0.043	18.820	0.050	0.050	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.019	0.021	20.820	-0.214	-0.214	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.890	0.916	22.791	-13.747	-13.747	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.014	0.011	26.472	0.207	0.207	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.063	-0.008	25.038	0.092	0.092	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.796	-0.871	29.229	10.115	10.115	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.072	0.053	30.851	0.294	0.294	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.029	0.005	32.689	-0.225	-0.225	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.094	-0.035	29.015	-0.187	-0.187	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.841	-0.912	24.739	13.379	13.379	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.026	-0.044	23.256	-0.107	-0.107	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.023	-0.002	19.290	0.401	0.401	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.009	-0.001	16.970	-0.178	-0.178	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.008	-0.010	13.784	0.452	0.452	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.026	0.029	10.525	-0.719	-0.719	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.068	-0.033	8.608	2.203	2.203	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.051	0.022	5.867	-1.241	-1.241	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.764	-0.868	7.991	23.295	23.295	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.880	0.921	2.214	-72.022	-75.189	7.855	-2.110	-2.578	0.021
73	A	73	GLY	0	0.058	0.044	8.925	-0.775	-0.775	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.941	0.971	12.430	-18.185	-18.185	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.022	-0.006	8.388	-1.241	-1.241	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.874	0.927	8.902	-19.640	-19.640	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.038	-0.014	4.489	0.417	0.558	-0.001	-0.067	-0.073	0.000
78	A	78	LYS	1	0.940	0.963	4.580	-34.337	-34.161	-0.001	-0.010	-0.164	0.000
79	A	79	PRO	0	0.021	0.007	6.530	3.668	3.668	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.049	-0.031	7.480	0.480	0.480	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.001	-0.014	10.367	-0.448	-0.448	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.016	0.023	14.104	0.233	0.233	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.821	0.881	16.876	-14.029	-14.029	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.039	0.025	20.671	0.370	0.370	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.014	0.003	22.926	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.049	-0.035	26.611	0.069	0.069	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.045	0.041	28.987	-0.178	-0.178	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.014	-0.019	31.947	-0.069	-0.069	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.004	0.002	35.344	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.048	-0.016	37.258	-0.219	-0.219	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.044	-0.024	39.881	-0.061	-0.061	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.897	0.938	40.350	-8.006	-8.006	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.037	0.025	44.095	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.010	0.001	47.435	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.040	-0.024	50.153	-0.088	-0.088	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.034	-0.004	53.032	0.013	0.013	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.034	-0.048	57.124	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.802	-0.858	60.506	5.362	5.362	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.018	-0.003	60.219	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.023	-0.006	63.717	-0.106	-0.106	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.905	-0.952	65.105	4.725	4.725	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.028	-0.023	65.229	-0.031	-0.031	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.029	-0.029	62.480	0.033	0.033	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.011	0.021	59.585	-0.034	-0.034	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.088	-0.067	57.805	0.061	0.061	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.013	0.017	52.473	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.026	-0.009	53.344	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	108	TRP	0	0.006	0.017	47.405	-0.058	-0.058	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.006	0.006	46.302	-0.096	-0.096	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.010	0.004	45.259	0.169	0.169	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.013	0.039	39.693	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.911	0.944	39.241	-7.937	-7.937	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.011	-0.022	35.639	0.242	0.242	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.877	0.940	37.566	-8.347	-8.347	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.029	0.015	38.581	0.193	0.193	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.810	-0.888	40.338	8.009	8.009	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.048	-0.025	43.180	-0.217	-0.217	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.024	-0.003	43.729	0.233	0.233	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.833	0.889	40.853	-7.935	-7.935	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.016	0.019	46.291	0.069	0.069	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.002	-0.003	47.645	-0.022	-0.022	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.010	-0.013	50.015	0.011	0.011	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.015	0.016	51.164	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.027	0.030	54.080	0.024	0.024	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.031	-0.005	52.805	0.100	0.100	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.023	-0.003	54.495	0.038	0.038	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.013	0.010	53.124	0.035	0.035	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.013	-0.013	52.964	-0.150	-0.150	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.005	-0.005	51.732	0.121	0.121	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.018	-0.010	48.530	-0.120	-0.120	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.026	0.005	51.699	-0.106	-0.106	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.008	-0.011	47.709	0.094	0.094	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.019	-0.008	50.686	-0.115	-0.115	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.021	0.013	47.012	0.156	0.156	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.073	-0.040	48.789	-0.198	-0.198	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.770	-0.873	48.339	6.781	6.781	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.049	0.031	46.055	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.067	-0.045	46.843	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.880	0.945	49.671	-6.092	-6.092	0.000	0.000	0.000	0.000
140	A	140	THR	0	0.025	0.011	50.297	0.101	0.101	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.896	0.952	51.363	-5.764	-5.764	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.032	-0.021	53.551	-0.061	-0.061	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.971	0.997	55.656	-5.285	-5.285	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.006	0.008	54.547	0.062	0.062	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.011	-0.015	58.700	-0.102	-0.102	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.944	0.967	61.068	-5.142	-5.142	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.007	0.024	58.865	0.025	0.025	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.039	0.018	62.332	-0.106	-0.106	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.059	0.033	63.862	0.070	0.070	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.000	0.011	65.754	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.019	-0.019	59.832	0.021	0.021	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.859	-0.938	57.086	5.626	5.626	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.009	-0.005	55.755	0.038	0.038	0.000	0.000	0.000	0.000
154	A	154	ASN	0	0.012	0.009	49.089	0.049	0.049	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.027	-0.023	51.188	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.017	-0.010	45.801	0.111	0.111	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.061	-0.034	46.056	-0.131	-0.131	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.033	0.043	40.462	0.079	0.079	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.030	-0.028	39.970	-0.303	-0.303	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.023	0.012	39.707	0.191	0.191	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.855	0.902	35.770	-8.751	-8.751	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.029	-0.020	36.941	0.276	0.276	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.040	-0.025	34.983	-0.195	-0.195	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.885	-0.921	32.026	10.313	10.313	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.837	-0.924	35.422	7.780	7.780	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.020	-0.014	36.172	0.150	0.150	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.855	-0.923	35.615	8.923	8.923	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.038	-0.004	38.169	-0.195	-0.195	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.012	0.013	41.925	0.027	0.027	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.009	-0.024	44.144	-0.076	-0.076	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.004	-0.003	47.354	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.009	0.004	50.802	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.064	-0.031	54.194	-0.070	-0.070	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.970	0.995	57.297	-5.719	-5.719	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.042	-0.019	60.568	-0.047	-0.047	0.000	0.000	0.000	0.000

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