FMO DATABASE

FMODB ID: 2J56R

Calculation Name: 5IFH-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IFH

Chain ID: H

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	176
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1658470.247344
FMO2-HF: Nuclear repulsion	1590292.145943
FMO2-HF: Total energy	-68178.101401
FMO2-MP2: Total energy	-68374.968563

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(H:2:VAL)

Summations of interaction energy for fragment #1(H:2:VAL)

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.
-8.279	-4.986	14.324	-6.057	-11.558	-0.034

Interaction energy analysis for fragmet #1(H:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.070 / q_NPA : -0.038

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	H	4	LEU	0	-0.001	-0.011	3.809	-0.810	1.692	-0.039	-1.283	-1.180	0.001
4	H	5	VAL	0	0.029	0.016	6.563	-0.140	-0.140	0.000	0.000	0.000	0.000
5	H	6	GLU	-1	-0.764	-0.865	10.183	-0.114	-0.114	0.000	0.000	0.000	0.000
6	H	7	SER	0	-0.037	-0.021	13.154	0.019	0.019	0.000	0.000	0.000	0.000
7	H	8	GLY	0	0.033	0.005	16.733	-0.003	-0.003	0.000	0.000	0.000	0.000
8	H	9	GLY	0	-0.003	0.015	19.533	-0.008	-0.008	0.000	0.000	0.000	0.000
9	H	10	GLY	0	0.035	0.005	21.178	0.008	0.008	0.000	0.000	0.000	0.000
10	H	11	LEU	0	-0.052	-0.013	24.659	-0.009	-0.009	0.000	0.000	0.000	0.000
11	H	12	VAL	0	-0.005	-0.005	26.986	0.008	0.008	0.000	0.000	0.000	0.000
12	H	13	LYS	1	0.873	0.942	29.817	-0.018	-0.018	0.000	0.000	0.000	0.000
13	H	14	PRO	0	0.040	0.006	32.419	0.002	0.002	0.000	0.000	0.000	0.000
14	H	15	GLY	0	-0.039	-0.013	32.990	0.002	0.002	0.000	0.000	0.000	0.000
15	H	16	GLY	0	-0.024	0.002	31.852	0.004	0.004	0.000	0.000	0.000	0.000
16	H	17	SER	0	-0.028	-0.053	28.451	-0.005	-0.005	0.000	0.000	0.000	0.000
17	H	18	LEU	0	-0.025	-0.013	23.215	0.002	0.002	0.000	0.000	0.000	0.000
18	H	19	ARG	1	0.882	0.965	20.426	-0.134	-0.134	0.000	0.000	0.000	0.000
19	H	20	LEU	0	0.008	0.020	17.566	0.007	0.007	0.000	0.000	0.000	0.000
20	H	21	SER	0	-0.014	-0.018	15.814	0.019	0.019	0.000	0.000	0.000	0.000
21	H	22	CYS	0	-0.059	-0.028	10.092	0.035	0.035	0.000	0.000	0.000	0.000
22	H	23	ALA	0	-0.009	0.006	10.177	0.043	0.043	0.000	0.000	0.000	0.000
23	H	24	ALA	0	0.024	0.008	6.200	-0.071	-0.071	0.000	0.000	0.000	0.000
24	H	25	SER	0	-0.026	-0.017	4.399	0.071	0.272	-0.001	-0.076	-0.123	0.000
25	H	26	GLY	0	0.090	0.038	2.152	0.408	0.003	8.263	-4.815	-3.043	-0.018
26	H	27	PHE	0	-0.018	-0.013	2.305	-4.493	-4.667	4.239	0.792	-4.856	-0.015
27	H	28	THR	0	0.003	-0.001	3.932	-0.107	0.028	0.005	-0.051	-0.090	0.000
28	H	29	PHE	0	0.080	0.037	7.517	-0.169	-0.169	0.000	0.000	0.000	0.000
29	H	30	ARG	1	0.972	0.977	8.397	-0.398	-0.398	0.000	0.000	0.000	0.000
30	H	31	SER	0	-0.051	-0.029	9.356	-0.048	-0.048	0.000	0.000	0.000	0.000
31	H	32	TYR	0	0.035	0.032	6.448	-0.006	-0.006	0.000	0.000	0.000	0.000
32	H	33	SER	0	-0.014	-0.009	9.640	0.067	0.067	0.000	0.000	0.000	0.000
33	H	34	MET	0	-0.040	-0.004	7.889	0.001	0.001	0.000	0.000	0.000	0.000
34	H	35	ASN	0	-0.026	-0.014	11.211	0.038	0.038	0.000	0.000	0.000	0.000
35	H	36	TRP	0	0.019	0.004	12.690	-0.012	-0.012	0.000	0.000	0.000	0.000
36	H	37	VAL	0	-0.003	0.001	14.461	0.006	0.006	0.000	0.000	0.000	0.000
37	H	38	ARG	1	0.794	0.879	16.144	0.056	0.056	0.000	0.000	0.000	0.000
38	H	39	GLN	0	0.037	0.016	18.816	-0.029	-0.029	0.000	0.000	0.000	0.000
39	H	40	ALA	0	0.037	0.033	20.828	0.006	0.006	0.000	0.000	0.000	0.000
40	H	41	PRO	0	0.056	0.009	24.181	-0.012	-0.012	0.000	0.000	0.000	0.000
41	H	42	GLY	0	0.023	0.018	24.808	0.007	0.007	0.000	0.000	0.000	0.000
42	H	43	LYS	1	0.838	0.923	24.988	0.095	0.095	0.000	0.000	0.000	0.000
43	H	44	GLY	0	0.048	0.025	22.756	-0.013	-0.013	0.000	0.000	0.000	0.000
44	H	45	LEU	0	-0.009	-0.003	16.251	0.011	0.011	0.000	0.000	0.000	0.000
45	H	46	GLU	-1	-0.802	-0.876	19.881	-0.068	-0.068	0.000	0.000	0.000	0.000
46	H	47	TRP	0	-0.014	-0.016	16.856	0.002	0.002	0.000	0.000	0.000	0.000
47	H	48	VAL	0	-0.012	0.000	18.509	0.015	0.015	0.000	0.000	0.000	0.000
48	H	49	SER	0	-0.009	-0.033	18.329	0.020	0.020	0.000	0.000	0.000	0.000
49	H	50	SER	0	0.009	-0.002	15.741	-0.017	-0.017	0.000	0.000	0.000	0.000
50	H	51	ILE	0	-0.035	-0.007	14.596	0.015	0.015	0.000	0.000	0.000	0.000
51	H	52	ILE	0	0.020	0.012	14.599	-0.001	-0.001	0.000	0.000	0.000	0.000
52	H	53	SER	0	0.027	0.019	12.705	0.025	0.025	0.000	0.000	0.000	0.000
53	H	54	SER	0	-0.051	-0.017	14.739	-0.021	-0.021	0.000	0.000	0.000	0.000
54	H	55	SER	0	-0.003	-0.017	17.468	0.008	0.008	0.000	0.000	0.000	0.000
55	H	56	SER	0	-0.053	-0.018	18.228	0.010	0.010	0.000	0.000	0.000	0.000
56	H	57	TYR	0	0.036	0.022	19.154	-0.001	-0.001	0.000	0.000	0.000	0.000
57	H	58	ILE	0	0.000	-0.010	19.593	-0.002	-0.002	0.000	0.000	0.000	0.000
58	H	59	TYR	0	0.001	0.009	19.844	-0.005	-0.005	0.000	0.000	0.000	0.000
59	H	60	TYR	0	0.014	0.001	21.281	0.005	0.005	0.000	0.000	0.000	0.000
60	H	61	ALA	0	0.075	0.049	23.181	-0.003	-0.003	0.000	0.000	0.000	0.000
61	H	62	ASP	-1	-0.854	-0.938	24.756	-0.030	-0.030	0.000	0.000	0.000	0.000
62	H	63	SER	0	-0.048	-0.004	26.228	0.007	0.007	0.000	0.000	0.000	0.000
63	H	64	VAL	0	-0.007	-0.017	23.336	0.004	0.004	0.000	0.000	0.000	0.000
64	H	65	LYS	1	0.898	0.947	26.772	0.035	0.035	0.000	0.000	0.000	0.000
65	H	66	GLY	0	0.008	0.007	28.160	-0.001	-0.001	0.000	0.000	0.000	0.000
66	H	67	ARG	1	0.702	0.827	27.975	0.015	0.015	0.000	0.000	0.000	0.000
67	H	68	PHE	0	0.015	-0.007	22.355	0.008	0.008	0.000	0.000	0.000	0.000
68	H	69	THR	0	-0.035	-0.017	23.170	0.001	0.001	0.000	0.000	0.000	0.000
69	H	70	ILE	0	0.011	0.031	15.758	0.011	0.011	0.000	0.000	0.000	0.000
70	H	71	SER	0	-0.019	-0.021	17.968	0.009	0.009	0.000	0.000	0.000	0.000
71	H	72	ARG	1	0.853	0.930	11.002	-0.200	-0.200	0.000	0.000	0.000	0.000
72	H	73	ASP	-1	-0.797	-0.885	14.932	0.317	0.317	0.000	0.000	0.000	0.000
73	H	74	ASN	0	-0.023	-0.043	13.314	0.071	0.071	0.000	0.000	0.000	0.000
74	H	75	ALA	0	0.007	0.024	13.464	0.062	0.062	0.000	0.000	0.000	0.000
75	H	76	LYS	1	0.847	0.914	14.027	-0.307	-0.307	0.000	0.000	0.000	0.000
76	H	77	ASN	0	-0.036	-0.004	8.761	-0.062	-0.062	0.000	0.000	0.000	0.000
77	H	78	SER	0	0.060	0.044	10.115	0.031	0.031	0.000	0.000	0.000	0.000
78	H	79	LEU	0	0.005	-0.001	11.628	-0.032	-0.032	0.000	0.000	0.000	0.000
79	H	80	TYR	0	-0.029	-0.043	13.670	-0.012	-0.012	0.000	0.000	0.000	0.000
80	H	81	LEU	0	0.029	-0.001	17.193	-0.018	-0.018	0.000	0.000	0.000	0.000
81	H	82	GLN	0	-0.022	-0.005	19.400	0.011	0.011	0.000	0.000	0.000	0.000
82	H	83	MET	0	-0.017	0.004	22.317	-0.014	-0.014	0.000	0.000	0.000	0.000
83	H	84	ASN	0	0.074	0.044	24.972	0.008	0.008	0.000	0.000	0.000	0.000
84	H	85	SER	0	0.042	0.016	28.771	-0.005	-0.005	0.000	0.000	0.000	0.000
85	H	86	LEU	0	-0.016	0.021	25.880	-0.007	-0.007	0.000	0.000	0.000	0.000
86	H	87	ARG	1	0.949	0.970	29.731	0.022	0.022	0.000	0.000	0.000	0.000
87	H	88	ALA	0	0.058	0.023	29.920	-0.001	-0.001	0.000	0.000	0.000	0.000
88	H	89	GLU	-1	-0.860	-0.947	29.750	-0.031	-0.031	0.000	0.000	0.000	0.000
89	H	90	ASP	-1	-0.762	-0.842	25.748	-0.029	-0.029	0.000	0.000	0.000	0.000
90	H	91	THR	0	-0.001	0.021	24.772	0.001	0.001	0.000	0.000	0.000	0.000
91	H	92	ALA	0	-0.020	-0.013	21.743	-0.009	-0.009	0.000	0.000	0.000	0.000
92	H	93	LEU	0	-0.024	0.007	16.857	0.021	0.021	0.000	0.000	0.000	0.000
93	H	94	TYR	0	-0.044	-0.050	17.064	-0.016	-0.016	0.000	0.000	0.000	0.000
94	H	95	TYR	0	0.013	-0.010	12.279	0.006	0.006	0.000	0.000	0.000	0.000
95	H	97	ALA	0	0.060	0.021	8.222	-0.106	-0.106	0.000	0.000	0.000	0.000
96	H	98	ARG	1	0.774	0.856	3.274	-0.156	0.697	0.165	-0.248	-0.770	-0.001
97	H	99	ASP	-1	-0.860	-0.922	7.950	-0.372	-0.372	0.000	0.000	0.000	0.000
98	H	100	GLN	0	0.036	0.025	9.822	0.035	0.035	0.000	0.000	0.000	0.000
99	H	101	ASN	0	-0.043	-0.016	12.886	-0.026	-0.026	0.000	0.000	0.000	0.000
100	H	102	ALA	0	0.006	-0.011	12.385	0.006	0.006	0.000	0.000	0.000	0.000
101	H	103	MET	0	-0.012	0.008	10.029	-0.011	-0.011	0.000	0.000	0.000	0.000
102	H	104	ASP	-1	-0.747	-0.841	5.160	-1.200	-1.126	-0.001	0.000	-0.072	0.000
103	H	105	VAL	0	-0.034	-0.012	2.387	-0.765	-0.658	1.693	-0.376	-1.424	-0.001
104	H	106	TRP	0	-0.007	-0.027	5.458	0.372	0.372	0.000	0.000	0.000	0.000
105	H	107	GLY	0	0.034	0.028	6.962	-0.263	-0.263	0.000	0.000	0.000	0.000
106	H	108	GLN	0	-0.058	-0.042	8.826	0.021	0.021	0.000	0.000	0.000	0.000
107	H	109	GLY	0	0.018	0.018	11.984	0.039	0.039	0.000	0.000	0.000	0.000
108	H	110	THR	0	-0.051	-0.027	13.950	0.034	0.034	0.000	0.000	0.000	0.000
109	H	111	THR	0	0.025	0.000	17.162	-0.013	-0.013	0.000	0.000	0.000	0.000
110	H	112	VAL	0	-0.017	0.001	20.715	0.020	0.020	0.000	0.000	0.000	0.000
111	H	113	THR	0	-0.032	-0.024	23.271	-0.012	-0.012	0.000	0.000	0.000	0.000
112	H	114	VAL	0	-0.006	-0.001	26.900	0.009	0.009	0.000	0.000	0.000	0.000
113	H	115	SER	0	0.014	-0.014	29.618	-0.005	-0.005	0.000	0.000	0.000	0.000
114	H	116	SER	0	0.040	0.007	32.947	0.005	0.005	0.000	0.000	0.000	0.000
115	H	117	ASP	-1	-0.871	-0.897	35.015	-0.006	-0.006	0.000	0.000	0.000	0.000
116	H	118	SER	0	-0.031	-0.035	34.791	0.002	0.002	0.000	0.000	0.000	0.000
117	H	119	ALA	0	0.025	0.019	31.849	-0.003	-0.003	0.000	0.000	0.000	0.000
118	H	120	SER	0	-0.034	-0.026	33.230	0.001	0.001	0.000	0.000	0.000	0.000
119	H	121	ALA	0	-0.001	-0.001	32.819	-0.002	-0.002	0.000	0.000	0.000	0.000
120	H	122	PRO	0	0.009	0.018	31.569	-0.002	-0.002	0.000	0.000	0.000	0.000
121	H	123	THR	0	-0.010	-0.003	34.577	0.006	0.006	0.000	0.000	0.000	0.000
122	H	124	LEU	0	-0.006	-0.015	33.533	-0.003	-0.003	0.000	0.000	0.000	0.000
123	H	125	PHE	0	-0.025	-0.017	37.723	0.003	0.003	0.000	0.000	0.000	0.000
124	H	126	PRO	0	0.005	0.010	39.472	-0.003	-0.003	0.000	0.000	0.000	0.000
125	H	127	LEU	0	-0.012	0.001	38.906	0.000	0.000	0.000	0.000	0.000	0.000
126	H	128	VAL	0	0.013	-0.008	41.451	0.000	0.000	0.000	0.000	0.000	0.000
127	H	129	SER	0	0.026	0.027	43.694	-0.001	-0.001	0.000	0.000	0.000	0.000
128	H	142	VAL	0	-0.025	-0.017	37.429	0.000	0.000	0.000	0.000	0.000	0.000
129	H	143	GLY	0	0.047	0.014	36.964	-0.004	-0.004	0.000	0.000	0.000	0.000
130	H	144	CYS	0	-0.060	-0.022	32.752	0.003	0.003	0.000	0.000	0.000	0.000
131	H	145	LEU	0	0.020	0.021	35.548	-0.004	-0.004	0.000	0.000	0.000	0.000
132	H	146	ALA	0	0.032	0.025	33.527	0.005	0.005	0.000	0.000	0.000	0.000
133	H	147	GLN	0	0.014	0.004	35.566	-0.007	-0.007	0.000	0.000	0.000	0.000
134	H	148	ASP	-1	-0.822	-0.932	36.621	-0.003	-0.003	0.000	0.000	0.000	0.000
135	H	149	PHE	0	-0.034	0.017	29.917	0.006	0.006	0.000	0.000	0.000	0.000
136	H	150	LEU	0	-0.027	0.001	31.217	-0.006	-0.006	0.000	0.000	0.000	0.000
137	H	151	PRO	0	0.063	0.009	26.675	0.007	0.007	0.000	0.000	0.000	0.000
138	H	152	ASP	-1	-0.792	-0.886	27.579	-0.043	-0.043	0.000	0.000	0.000	0.000
139	H	153	SER	0	-0.066	-0.038	23.586	-0.007	-0.007	0.000	0.000	0.000	0.000
140	H	154	ILE	0	0.002	0.011	25.188	0.012	0.012	0.000	0.000	0.000	0.000
141	H	155	THR	0	-0.013	0.011	22.318	-0.015	-0.015	0.000	0.000	0.000	0.000
142	H	156	PHE	0	0.022	-0.006	25.370	0.011	0.011	0.000	0.000	0.000	0.000
143	H	157	SER	0	-0.035	-0.006	25.552	-0.001	-0.001	0.000	0.000	0.000	0.000
144	H	158	TRP	0	0.058	0.011	27.315	0.005	0.005	0.000	0.000	0.000	0.000
145	H	171	GLY	0	-0.016	-0.022	27.901	0.003	0.003	0.000	0.000	0.000	0.000
146	H	172	PHE	0	-0.019	-0.004	28.936	-0.007	-0.007	0.000	0.000	0.000	0.000
147	H	173	PRO	0	-0.011	0.003	28.502	0.003	0.003	0.000	0.000	0.000	0.000
148	H	174	SER	0	-0.032	-0.044	29.019	0.006	0.006	0.000	0.000	0.000	0.000
149	H	175	VAL	0	-0.037	-0.008	31.163	-0.004	-0.004	0.000	0.000	0.000	0.000
150	H	176	LEU	0	-0.021	-0.008	33.628	0.004	0.004	0.000	0.000	0.000	0.000
151	H	177	ARG	1	0.897	0.926	35.474	0.019	0.019	0.000	0.000	0.000	0.000
152	H	178	GLY	0	0.038	0.022	38.988	0.002	0.002	0.000	0.000	0.000	0.000
153	H	179	GLY	0	0.023	0.015	37.037	0.003	0.003	0.000	0.000	0.000	0.000
154	H	180	LYS	1	0.832	0.915	35.054	0.001	0.001	0.000	0.000	0.000	0.000
155	H	181	TYR	0	0.051	0.023	30.250	-0.001	-0.001	0.000	0.000	0.000	0.000
156	H	182	ALA	0	-0.044	-0.016	33.902	0.005	0.005	0.000	0.000	0.000	0.000
157	H	183	ALA	0	0.029	0.013	31.128	-0.006	-0.006	0.000	0.000	0.000	0.000
158	H	184	THR	0	0.023	0.004	33.134	0.007	0.007	0.000	0.000	0.000	0.000
159	H	185	SER	0	-0.009	0.013	30.268	-0.004	-0.004	0.000	0.000	0.000	0.000
160	H	186	GLN	0	0.027	-0.011	32.386	0.001	0.001	0.000	0.000	0.000	0.000
161	H	187	VAL	0	-0.007	0.021	31.546	-0.004	-0.004	0.000	0.000	0.000	0.000
162	H	203	VAL	0	-0.043	-0.030	33.404	0.000	0.000	0.000	0.000	0.000	0.000
163	H	205	LYS	1	0.880	0.922	29.569	-0.039	-0.039	0.000	0.000	0.000	0.000
164	H	206	VAL	0	0.021	0.023	28.475	-0.006	-0.006	0.000	0.000	0.000	0.000
165	H	207	GLN	0	-0.035	-0.046	23.772	0.002	0.002	0.000	0.000	0.000	0.000
166	H	208	HIS	0	0.041	0.005	26.272	-0.004	-0.004	0.000	0.000	0.000	0.000
167	H	209	PRO	0	0.020	0.019	24.821	0.009	0.009	0.000	0.000	0.000	0.000
168	H	210	ASN	0	-0.018	-0.013	26.588	0.004	0.004	0.000	0.000	0.000	0.000
169	H	211	GLY	0	-0.017	-0.016	29.664	0.002	0.002	0.000	0.000	0.000	0.000
170	H	212	ASN	0	-0.035	-0.003	26.116	-0.002	-0.002	0.000	0.000	0.000	0.000
171	H	213	LYS	1	0.953	0.987	30.213	-0.027	-0.027	0.000	0.000	0.000	0.000
172	H	214	GLU	-1	-0.838	-0.900	32.070	0.038	0.038	0.000	0.000	0.000	0.000
173	H	215	LYS	1	0.917	0.957	34.212	-0.009	-0.009	0.000	0.000	0.000	0.000
174	H	216	ASN	0	0.000	0.003	36.584	-0.001	-0.001	0.000	0.000	0.000	0.000
175	H	217	VAL	0	0.014	0.005	37.316	-0.001	-0.001	0.000	0.000	0.000	0.000
176	H	218	PRO	0	0.012	0.026	40.036	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:2:VAL)