FMO DATABASE

FMODB ID: YNQJ2

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	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	175
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1555257.466935
FMO2-HF: Nuclear repulsion	1489174.06346
FMO2-HF: Total energy	-66083.403474
FMO2-MP2: Total energy	-66280.443483

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.
-249.453	-257.54	40.431	-18.022	-14.318	0.151

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 : -0.869 / q_NPA : -0.911

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	0.049	0.039	3.820	8.086	10.596	-0.009	-1.200	-1.300	0.003
4	A	4	LYS	1	0.960	1.010	4.317	-57.884	-57.584	-0.001	-0.037	-0.262	0.000
5	A	5	ASP	-1	-0.908	-0.969	7.291	27.518	27.518	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.012	0.011	10.974	-0.674	-0.674	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.926	-0.964	12.749	17.784	17.784	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.034	-0.034	16.306	0.142	0.142	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.007	-0.003	19.563	-0.373	-0.373	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.928	-0.973	22.179	12.987	12.987	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.015	-0.006	25.388	-0.088	-0.088	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.026	0.039	27.132	-0.556	-0.556	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.864	-0.928	29.799	9.074	9.074	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.028	-0.018	30.445	0.083	0.083	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.035	-0.037	26.038	0.228	0.228	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.071	0.035	22.309	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.011	0.024	21.443	0.513	0.513	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.011	-0.003	16.277	0.394	0.394	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.993	0.997	14.632	-19.181	-19.181	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.027	-0.006	8.788	-0.507	-0.507	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.949	0.973	6.964	-30.822	-30.822	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.941	0.978	6.673	-27.903	-27.903	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.051	-0.020	2.691	0.405	3.008	0.963	-1.625	-1.942	0.014
24	A	24	VAL	0	0.031	0.009	1.765	-22.586	-27.174	13.659	-4.752	-4.319	0.056
25	A	25	ALA	0	-0.067	-0.027	2.568	-16.222	-13.885	0.859	-1.440	-1.755	0.010
26	A	26	LYS	1	0.987	0.998	4.005	-28.274	-28.164	0.002	0.002	-0.113	0.000
27	A	27	PHE	0	-0.128	-0.084	6.065	2.035	2.035	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.851	-0.923	8.058	19.671	19.671	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.914	0.970	10.695	-19.658	-19.658	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.002	0.001	8.114	4.833	4.833	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.941	1.000	11.697	-19.416	-19.416	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.009	-0.010	13.366	1.429	1.429	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.025	-0.026	15.846	-0.804	-0.804	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.029	0.008	17.731	0.664	0.664	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.017	-0.020	20.441	-0.451	-0.451	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.052	0.040	23.258	0.088	0.088	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.072	0.022	26.638	0.082	0.082	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.049	-0.018	28.773	-0.233	-0.233	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.006	-0.001	26.304	-0.136	-0.136	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.900	0.970	26.454	-10.969	-10.969	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.958	0.974	19.794	-14.023	-14.023	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.018	0.002	22.516	-0.686	-0.686	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.911	-0.975	18.635	16.337	16.337	0.000	0.000	0.000	0.000
44	A	44	MET	0	0.023	0.011	18.545	-0.786	-0.786	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.890	-0.932	16.210	18.286	18.286	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.040	-0.021	14.344	-0.803	-0.803	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.086	0.032	14.045	1.369	1.369	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.018	-0.001	10.413	1.005	1.005	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.980	-0.989	11.777	20.178	20.178	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.014	0.006	13.866	-0.964	-0.964	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.037	-0.024	10.776	1.280	1.280	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.028	-0.003	13.009	-0.042	-0.042	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.013	0.002	16.347	-0.178	-0.178	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.002	0.017	18.729	0.084	0.084	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.005	-0.004	20.437	-0.154	-0.154	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.952	0.952	22.739	-13.050	-13.050	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.010	0.004	26.437	0.177	0.177	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.099	-0.028	24.629	0.009	0.009	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.860	-0.931	28.987	9.684	9.684	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.038	0.032	30.846	0.296	0.296	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.027	0.005	32.294	-0.151	-0.151	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.085	-0.040	28.520	-0.216	-0.216	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.935	-0.968	25.067	12.820	12.820	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.016	0.003	22.893	-0.197	-0.197	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.052	-0.016	18.664	0.490	0.490	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.008	-0.011	16.524	-0.083	-0.083	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.008	-0.017	13.580	0.446	0.446	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.021	0.031	10.413	-0.741	-0.741	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.063	-0.031	8.054	2.142	2.142	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.069	0.036	5.371	-2.019	-2.019	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.885	-0.953	6.900	22.650	22.650	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.895	0.900	1.792	-72.631	-84.393	24.955	-8.862	-4.330	0.068
73	A	73	GLY	0	0.063	0.036	7.871	-0.940	-0.940	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.986	1.006	11.457	-17.811	-17.811	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.083	-0.041	7.935	-0.763	-0.763	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.941	0.978	8.156	-19.086	-19.086	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.013	0.003	4.026	-0.179	0.037	0.004	-0.099	-0.120	0.000
78	A	78	LYS	1	0.925	0.977	5.132	-35.543	-35.356	-0.001	-0.009	-0.177	0.000
79	A	79	PRO	0	0.016	-0.007	7.047	2.604	2.604	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.055	-0.063	8.100	0.554	0.554	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.038	-0.040	10.282	-1.333	-1.333	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.033	0.034	14.020	0.295	0.295	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.937	0.965	17.148	-15.323	-15.323	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.061	0.043	20.858	0.246	0.246	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.010	-0.001	23.124	0.048	0.048	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.066	-0.052	26.816	0.108	0.108	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.068	0.044	28.802	-0.156	-0.156	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.007	-0.013	31.756	-0.073	-0.073	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.026	0.005	35.268	0.022	0.022	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.054	0.022	37.302	-0.221	-0.221	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.063	-0.034	39.924	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.933	0.946	40.920	-7.792	-7.792	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.020	0.013	44.330	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.019	0.017	47.694	-0.093	-0.093	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.028	-0.011	49.931	-0.097	-0.097	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.013	-0.015	52.682	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.011	-0.009	56.849	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.868	-0.941	60.287	5.270	5.270	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.027	0.000	59.899	0.014	0.014	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.050	-0.023	63.385	-0.104	-0.104	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.906	-0.954	65.200	4.692	4.692	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.016	-0.009	65.088	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.042	-0.022	62.408	0.036	0.036	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.022	0.020	59.157	-0.037	-0.037	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.039	-0.009	58.029	0.071	0.071	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.010	0.024	52.361	0.017	0.017	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.045	-0.032	53.266	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	108	TRP	0	0.030	0.008	47.427	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.033	0.011	46.277	-0.039	-0.039	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.012	-0.005	45.457	0.167	0.167	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.023	0.038	40.016	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.922	0.954	39.320	-7.937	-7.937	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.059	0.013	37.272	0.363	0.363	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.932	0.978	37.949	-8.541	-8.541	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.012	-0.007	39.191	0.208	0.208	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.859	-0.922	41.333	7.869	7.869	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.051	-0.030	43.544	-0.232	-0.232	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.063	0.022	44.094	0.212	0.212	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.919	0.948	41.663	-7.776	-7.776	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.001	0.006	46.273	0.076	0.076	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.008	0.002	46.818	-0.139	-0.139	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.020	-0.007	49.586	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.013	0.007	50.868	-0.053	-0.053	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.020	0.028	53.627	0.039	0.039	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.042	0.010	52.854	0.075	0.075	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.023	-0.009	53.785	0.048	0.048	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.037	-0.010	52.802	0.016	0.016	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.012	-0.002	52.589	-0.140	-0.140	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.025	-0.014	51.274	0.118	0.118	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.023	-0.021	48.135	-0.112	-0.112	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.001	0.015	51.308	-0.100	-0.100	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.012	-0.006	47.748	0.029	0.029	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.000	0.001	50.785	-0.094	-0.094	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.013	-0.009	47.478	0.156	0.156	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.058	-0.031	49.388	-0.187	-0.187	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.868	-0.959	48.935	6.801	6.801	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.079	0.040	46.655	-0.062	-0.062	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.057	-0.010	47.445	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.884	0.952	49.963	-6.063	-6.063	0.000	0.000	0.000	0.000
140	A	140	THR	0	0.017	0.012	50.156	0.087	0.087	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.957	0.967	51.602	-5.765	-5.765	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.034	-0.022	53.792	-0.053	-0.053	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.963	1.000	55.817	-5.349	-5.349	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.000	0.011	54.661	0.046	0.046	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.033	-0.006	58.713	-0.110	-0.110	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.929	0.951	60.836	-5.118	-5.118	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.030	0.001	58.619	0.033	0.033	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.016	0.016	62.260	-0.096	-0.096	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.068	0.020	63.613	0.067	0.067	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.000	0.007	64.779	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.035	-0.021	59.458	0.008	0.008	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.866	-0.924	56.665	5.612	5.612	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.023	-0.034	55.418	0.028	0.028	0.000	0.000	0.000	0.000
154	A	154	ASN	0	0.010	0.008	50.063	0.057	0.057	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.045	-0.029	50.484	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.021	0.008	45.314	0.147	0.147	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.033	-0.011	45.719	-0.120	-0.120	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.051	0.040	40.425	0.080	0.080	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.012	-0.012	39.980	-0.307	-0.307	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.014	0.008	39.889	0.174	0.174	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.931	0.957	36.028	-8.936	-8.936	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.060	-0.023	37.334	0.283	0.283	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.018	-0.022	35.366	-0.221	-0.221	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.939	-0.948	32.045	10.213	10.213	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.915	-0.986	35.764	7.952	7.952	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.035	-0.015	36.142	0.117	0.117	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.889	-0.929	35.125	8.954	8.954	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.043	-0.025	37.840	-0.187	-0.187	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.022	0.007	41.366	0.035	0.035	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.010	-0.027	43.959	-0.102	-0.102	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.001	-0.004	47.149	0.007	0.007	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.017	0.019	50.564	0.005	0.005	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.084	-0.039	53.693	-0.061	-0.061	0.000	0.000	0.000	0.000
174	A	174	LYS	1	1.006	1.013	56.641	-5.628	-5.628	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.010	0.002	60.075	-0.068	-0.068	0.000	0.000	0.000	0.000

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