FMO DATABASE

FMODB ID: VK2J1

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	OptHSide
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	-1556386.738737
FMO2-HF: Nuclear repulsion	1490302.003085
FMO2-HF: Total energy	-66084.735652
FMO2-MP2: Total energy	-66281.704881

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.
-292.759	-302.191	48.436	-21.311	-17.695	0.206

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 : -0.805 / q_NPA : -0.880

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	0.055	0.032	3.637	10.960	13.693	0.041	-1.296	-1.478	0.003
4	A	4	LYS	1	0.857	0.955	1.730	-114.065	-119.541	16.086	-6.206	-4.404	0.074
5	A	5	ASP	-1	-0.833	-0.918	7.041	29.665	29.665	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.005	0.012	10.744	-0.821	-0.821	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.855	-0.914	12.643	18.260	18.260	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.031	-0.041	16.258	0.107	0.107	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.001	-0.018	19.591	-0.361	-0.361	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.881	-0.944	22.211	13.543	13.543	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.002	0.004	25.525	-0.094	-0.094	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.002	0.019	27.157	-0.520	-0.520	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.835	-0.889	29.820	9.146	9.146	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.031	-0.033	30.427	0.061	0.061	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.021	-0.027	26.111	0.114	0.114	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.010	0.014	22.441	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.018	0.033	21.540	0.501	0.501	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.006	-0.004	16.282	0.432	0.432	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.931	0.949	14.712	-19.480	-19.480	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.036	-0.010	8.891	-0.492	-0.492	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.896	0.934	7.113	-31.031	-31.031	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.931	0.961	6.836	-27.119	-27.119	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.046	-0.022	2.715	0.944	3.308	0.950	-1.447	-1.868	0.013
24	A	24	VAL	0	0.025	0.007	1.766	-19.058	-24.652	13.528	-4.178	-3.756	0.045
25	A	25	ALA	0	-0.060	-0.022	2.558	-15.488	-13.493	1.053	-1.299	-1.749	0.008
26	A	26	LYS	1	0.981	1.001	3.948	-27.172	-27.078	0.002	0.000	-0.096	0.000
27	A	27	PHE	0	-0.133	-0.092	6.040	1.919	1.919	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.853	-0.919	8.027	19.125	19.125	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.854	0.925	10.612	-19.938	-19.938	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.026	-0.006	8.141	4.749	4.749	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.827	0.900	11.807	-20.082	-20.082	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.017	-0.012	13.364	1.515	1.515	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.019	-0.026	15.846	-0.875	-0.875	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.018	0.004	17.731	0.708	0.708	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.013	-0.018	20.441	-0.484	-0.484	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.044	0.035	23.258	0.073	0.073	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.066	0.024	26.638	0.103	0.103	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.048	-0.015	28.741	-0.227	-0.227	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.003	-0.003	26.304	-0.143	-0.143	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.878	0.959	26.454	-11.246	-11.246	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.988	0.986	19.920	-14.383	-14.383	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.027	0.000	22.514	-0.840	-0.840	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.798	-0.883	18.821	16.458	16.458	0.000	0.000	0.000	0.000
44	A	44	MET	0	0.025	0.019	18.461	-0.777	-0.777	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.867	-0.911	16.123	18.534	18.534	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.033	-0.016	14.675	-0.765	-0.765	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.078	0.032	14.248	1.420	1.420	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.024	0.001	10.442	0.996	0.996	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.941	-0.974	11.768	20.499	20.499	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.008	0.014	13.878	-0.961	-0.961	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.030	-0.025	10.630	1.528	1.528	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.002	-0.012	13.026	-0.344	-0.344	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.024	-0.001	16.365	-0.235	-0.235	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.027	0.033	18.738	0.147	0.147	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.006	0.009	20.878	-0.227	-0.227	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.904	0.924	22.744	-13.470	-13.470	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.009	0.003	26.440	0.185	0.185	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.068	-0.008	24.705	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.833	-0.912	28.987	10.060	10.060	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.053	0.040	30.792	0.305	0.305	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.026	0.000	32.008	-0.161	-0.161	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.083	-0.038	28.640	-0.217	-0.217	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.876	-0.944	24.723	13.316	13.316	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.022	-0.021	23.012	-0.088	-0.088	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.035	-0.003	18.657	0.510	0.510	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.011	-0.009	16.630	-0.096	-0.096	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.007	-0.012	13.654	0.532	0.532	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.025	0.030	10.377	-0.748	-0.748	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.067	-0.033	8.185	2.468	2.468	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.079	0.041	5.307	-2.126	-2.126	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.798	-0.893	6.809	22.646	22.646	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.898	0.911	1.876	-72.485	-78.475	16.772	-6.752	-4.030	0.063
73	A	73	GLY	0	0.055	0.021	7.804	-1.055	-1.055	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.987	1.007	11.391	-17.680	-17.680	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.052	-0.024	7.949	-0.799	-0.799	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.895	0.938	8.071	-18.716	-18.716	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.037	-0.017	3.966	0.210	0.474	0.005	-0.124	-0.146	0.000
78	A	78	LYS	1	0.935	0.966	5.132	-35.887	-35.709	-0.001	-0.009	-0.168	0.000
79	A	79	PRO	0	0.024	-0.004	7.005	2.987	2.987	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.024	-0.022	7.657	0.806	0.806	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.040	-0.038	10.265	-1.180	-1.180	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.036	0.034	14.003	0.312	0.312	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.873	0.937	16.790	-14.809	-14.809	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.042	0.032	20.534	0.231	0.231	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.023	0.006	22.734	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.083	-0.065	26.454	0.129	0.129	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.049	0.035	28.691	-0.168	-0.168	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.003	-0.017	31.666	-0.082	-0.082	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.023	0.007	35.114	0.023	0.023	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.028	0.002	37.314	-0.198	-0.198	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.029	-0.019	39.943	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.897	0.930	40.601	-7.921	-7.921	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.030	0.018	44.344	0.010	0.010	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.015	0.018	47.710	-0.095	-0.095	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.026	-0.013	49.950	-0.093	-0.093	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.013	-0.013	52.585	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.029	-0.042	56.869	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.822	-0.875	60.306	5.360	5.360	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.023	0.000	59.939	0.013	0.013	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.035	-0.010	63.408	-0.106	-0.106	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.896	-0.948	65.227	4.708	4.708	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.030	-0.042	65.100	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.029	-0.015	62.437	0.039	0.039	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.002	0.008	59.174	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.058	-0.044	58.017	0.075	0.075	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.002	0.020	52.403	0.020	0.020	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.017	-0.009	53.313	-0.039	-0.039	0.000	0.000	0.000	0.000
108	A	108	TRP	0	0.000	-0.001	47.323	-0.034	-0.034	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.019	0.013	46.387	-0.063	-0.063	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.026	0.008	45.392	0.177	0.177	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.014	0.033	39.952	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.913	0.948	39.323	-7.954	-7.954	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.011	-0.005	35.945	0.266	0.266	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.953	0.987	37.943	-8.569	-8.569	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.021	0.005	38.841	0.201	0.201	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.802	-0.882	40.491	8.023	8.023	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.041	-0.020	43.144	-0.238	-0.238	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.051	0.020	43.814	0.217	0.217	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.857	0.901	40.947	-7.956	-7.956	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.004	0.002	46.253	0.075	0.075	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.001	0.001	47.167	-0.102	-0.102	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.011	-0.012	49.618	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.013	0.005	50.723	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.034	0.036	53.662	0.042	0.042	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.040	0.007	52.483	0.076	0.076	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.014	0.001	53.821	0.049	0.049	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.042	-0.015	52.840	0.016	0.016	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.008	-0.004	52.633	-0.142	-0.142	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.018	-0.008	51.304	0.124	0.124	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.013	-0.019	48.126	-0.114	-0.114	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.028	0.006	51.346	-0.135	-0.135	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.006	-0.008	47.361	0.022	0.022	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.007	-0.001	50.697	-0.097	-0.097	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.003	0.000	47.300	0.159	0.159	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.073	-0.040	49.106	-0.192	-0.192	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.809	-0.909	48.609	6.814	6.814	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.062	0.035	46.241	-0.060	-0.060	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.078	-0.043	47.059	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.886	0.951	49.648	-6.124	-6.124	0.000	0.000	0.000	0.000
140	A	140	THR	0	0.031	0.014	49.941	0.136	0.136	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.910	0.951	51.481	-5.801	-5.801	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.035	-0.025	53.530	-0.052	-0.052	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.965	0.999	55.725	-5.345	-5.345	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.006	0.013	54.636	0.048	0.048	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.013	-0.017	58.724	-0.111	-0.111	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.942	0.960	60.849	-5.143	-5.143	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.007	0.015	58.549	0.035	0.035	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.029	0.029	62.298	-0.105	-0.105	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.066	0.032	63.645	0.067	0.067	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.006	0.009	64.810	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.009	-0.010	59.423	0.010	0.010	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.872	-0.929	56.689	5.638	5.638	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.025	-0.032	55.432	0.031	0.031	0.000	0.000	0.000	0.000
154	A	154	ASN	0	0.007	0.006	49.286	0.058	0.058	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.039	-0.026	50.767	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.028	0.005	45.320	0.105	0.105	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.042	-0.009	45.843	-0.119	-0.119	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.041	0.034	40.356	0.090	0.090	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.015	-0.015	39.868	-0.307	-0.307	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.019	0.007	39.604	0.183	0.183	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.799	0.884	36.009	-8.745	-8.745	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.037	-0.019	36.882	0.278	0.278	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.021	-0.023	34.766	-0.229	-0.229	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.929	-0.943	31.915	10.362	10.362	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.849	-0.935	35.397	7.901	7.901	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.033	-0.012	36.158	0.105	0.105	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.875	-0.922	35.185	8.977	8.977	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.028	-0.013	37.866	-0.188	-0.188	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.031	-0.003	41.391	0.039	0.039	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.003	-0.025	43.983	-0.084	-0.084	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.001	-0.001	47.175	0.005	0.005	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.006	0.013	50.588	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.083	-0.042	53.719	-0.062	-0.062	0.000	0.000	0.000	0.000
174	A	174	LYS	1	1.000	1.008	56.668	-5.707	-5.707	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.015	-0.010	60.101	-0.065	-0.065	0.000	0.000	0.000	0.000

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