FMO DATABASE

FMODB ID: 72ZLK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1656935.545048
FMO2-HF: Nuclear repulsion	1588758.073196
FMO2-HF: Total energy	-68177.471852
FMO2-MP2: Total energy	-68374.313469

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.
-8.287	-5.898	16.64	-6.486	-12.542	-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 : -0.062 / q_NPA : -0.037

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	-0.026	-0.017	3.809	-0.653	1.828	-0.040	-1.257	-1.184	0.002
4	H	5	VAL	0	0.030	0.021	6.558	-0.157	-0.157	0.000	0.000	0.000	0.000
5	H	6	GLU	-1	-0.765	-0.874	10.148	-0.145	-0.145	0.000	0.000	0.000	0.000
6	H	7	SER	0	-0.045	-0.027	13.136	0.018	0.018	0.000	0.000	0.000	0.000
7	H	8	GLY	0	0.022	0.003	16.719	0.001	0.001	0.000	0.000	0.000	0.000
8	H	9	GLY	0	-0.001	0.016	19.499	-0.005	-0.005	0.000	0.000	0.000	0.000
9	H	10	GLY	0	0.031	0.002	21.147	0.008	0.008	0.000	0.000	0.000	0.000
10	H	11	LEU	0	-0.042	-0.007	24.608	-0.009	-0.009	0.000	0.000	0.000	0.000
11	H	12	VAL	0	-0.005	-0.004	27.071	0.009	0.009	0.000	0.000	0.000	0.000
12	H	13	LYS	1	0.927	0.980	29.799	-0.011	-0.011	0.000	0.000	0.000	0.000
13	H	14	PRO	0	0.035	0.006	32.425	0.003	0.003	0.000	0.000	0.000	0.000
14	H	15	GLY	0	-0.034	-0.010	33.012	0.002	0.002	0.000	0.000	0.000	0.000
15	H	16	GLY	0	-0.023	0.000	31.878	0.005	0.005	0.000	0.000	0.000	0.000
16	H	17	SER	0	-0.035	-0.038	28.440	-0.003	-0.003	0.000	0.000	0.000	0.000
17	H	18	LEU	0	-0.009	-0.008	23.399	0.002	0.002	0.000	0.000	0.000	0.000
18	H	19	ARG	1	0.924	0.988	20.494	-0.136	-0.136	0.000	0.000	0.000	0.000
19	H	20	LEU	0	-0.001	0.015	17.543	0.005	0.005	0.000	0.000	0.000	0.000
20	H	21	SER	0	-0.013	-0.018	15.225	0.027	0.027	0.000	0.000	0.000	0.000
21	H	22	CYS	0	-0.075	-0.028	10.033	0.036	0.036	0.000	0.000	0.000	0.000
22	H	23	ALA	0	0.009	0.007	10.157	0.056	0.056	0.000	0.000	0.000	0.000
23	H	24	ALA	0	0.027	0.009	5.972	-0.094	-0.094	0.000	0.000	0.000	0.000
24	H	25	SER	0	-0.032	-0.019	4.387	0.156	0.370	-0.001	-0.081	-0.131	0.000
25	H	26	GLY	0	0.100	0.043	2.165	-0.019	-0.284	8.301	-4.887	-3.149	-0.019
26	H	27	PHE	0	-0.027	-0.016	2.159	-3.751	-5.060	6.208	0.519	-5.418	-0.014
27	H	28	THR	0	0.009	-0.003	3.746	-0.227	-0.094	0.010	-0.035	-0.109	0.000
28	H	29	PHE	0	0.077	0.035	7.412	-0.180	-0.180	0.000	0.000	0.000	0.000
29	H	30	ARG	1	0.978	0.980	8.463	-0.488	-0.488	0.000	0.000	0.000	0.000
30	H	31	SER	0	-0.051	-0.027	9.451	-0.064	-0.064	0.000	0.000	0.000	0.000
31	H	32	TYR	0	0.034	0.029	6.449	0.027	0.027	0.000	0.000	0.000	0.000
32	H	33	SER	0	-0.010	-0.005	9.766	0.057	0.057	0.000	0.000	0.000	0.000
33	H	34	MET	0	-0.043	0.000	7.632	0.009	0.009	0.000	0.000	0.000	0.000
34	H	35	ASN	0	-0.018	0.005	11.344	0.039	0.039	0.000	0.000	0.000	0.000
35	H	36	TRP	0	0.025	0.010	12.774	-0.017	-0.017	0.000	0.000	0.000	0.000
36	H	37	VAL	0	0.006	0.002	14.435	0.010	0.010	0.000	0.000	0.000	0.000
37	H	38	ARG	1	0.803	0.904	16.114	0.063	0.063	0.000	0.000	0.000	0.000
38	H	39	GLN	0	0.026	0.005	18.725	-0.027	-0.027	0.000	0.000	0.000	0.000
39	H	40	ALA	0	0.041	0.032	20.738	0.005	0.005	0.000	0.000	0.000	0.000
40	H	41	PRO	0	0.038	0.000	24.061	-0.013	-0.013	0.000	0.000	0.000	0.000
41	H	42	GLY	0	0.012	0.011	24.655	0.008	0.008	0.000	0.000	0.000	0.000
42	H	43	LYS	1	0.872	0.944	24.860	0.101	0.101	0.000	0.000	0.000	0.000
43	H	44	GLY	0	0.044	0.020	22.636	-0.014	-0.014	0.000	0.000	0.000	0.000
44	H	45	LEU	0	-0.012	-0.006	16.251	0.011	0.011	0.000	0.000	0.000	0.000
45	H	46	GLU	-1	-0.799	-0.888	19.835	-0.075	-0.075	0.000	0.000	0.000	0.000
46	H	47	TRP	0	-0.024	-0.027	16.965	-0.003	-0.003	0.000	0.000	0.000	0.000
47	H	48	VAL	0	-0.010	0.000	18.553	0.016	0.016	0.000	0.000	0.000	0.000
48	H	49	SER	0	-0.006	-0.034	18.406	0.022	0.022	0.000	0.000	0.000	0.000
49	H	50	SER	0	0.001	-0.002	15.982	-0.018	-0.018	0.000	0.000	0.000	0.000
50	H	51	ILE	0	-0.021	0.003	14.424	0.014	0.014	0.000	0.000	0.000	0.000
51	H	52	ILE	0	0.013	0.005	14.553	0.003	0.003	0.000	0.000	0.000	0.000
52	H	53	SER	0	0.033	0.020	12.828	0.021	0.021	0.000	0.000	0.000	0.000
53	H	54	SER	0	-0.062	-0.023	14.836	-0.025	-0.025	0.000	0.000	0.000	0.000
54	H	55	SER	0	0.019	-0.005	17.604	0.007	0.007	0.000	0.000	0.000	0.000
55	H	56	SER	0	-0.051	-0.016	18.227	0.007	0.007	0.000	0.000	0.000	0.000
56	H	57	TYR	0	0.019	0.013	19.171	-0.003	-0.003	0.000	0.000	0.000	0.000
57	H	58	ILE	0	-0.001	-0.008	19.555	-0.002	-0.002	0.000	0.000	0.000	0.000
58	H	59	TYR	0	-0.001	0.007	19.833	-0.006	-0.006	0.000	0.000	0.000	0.000
59	H	60	TYR	0	-0.004	-0.011	21.126	0.005	0.005	0.000	0.000	0.000	0.000
60	H	61	ALA	0	0.080	0.054	23.290	-0.002	-0.002	0.000	0.000	0.000	0.000
61	H	62	ASP	-1	-0.897	-0.965	24.831	-0.030	-0.030	0.000	0.000	0.000	0.000
62	H	63	SER	0	-0.065	-0.019	26.632	0.006	0.006	0.000	0.000	0.000	0.000
63	H	64	VAL	0	-0.029	-0.029	23.497	0.003	0.003	0.000	0.000	0.000	0.000
64	H	65	LYS	1	0.994	1.001	26.841	0.024	0.024	0.000	0.000	0.000	0.000
65	H	66	GLY	0	-0.009	-0.001	28.102	-0.001	-0.001	0.000	0.000	0.000	0.000
66	H	67	ARG	1	0.776	0.881	28.175	0.016	0.016	0.000	0.000	0.000	0.000
67	H	68	PHE	0	0.018	0.002	22.338	0.007	0.007	0.000	0.000	0.000	0.000
68	H	69	THR	0	-0.037	-0.016	22.788	0.002	0.002	0.000	0.000	0.000	0.000
69	H	70	ILE	0	0.001	0.024	15.484	0.010	0.010	0.000	0.000	0.000	0.000
70	H	71	SER	0	-0.021	-0.021	17.762	0.011	0.011	0.000	0.000	0.000	0.000
71	H	72	ARG	1	0.874	0.945	10.989	-0.255	-0.255	0.000	0.000	0.000	0.000
72	H	73	ASP	-1	-0.870	-0.934	14.775	0.307	0.307	0.000	0.000	0.000	0.000
73	H	74	ASN	0	-0.028	-0.041	13.287	0.080	0.080	0.000	0.000	0.000	0.000
74	H	75	ALA	0	0.009	0.023	13.462	0.071	0.071	0.000	0.000	0.000	0.000
75	H	76	LYS	1	0.929	0.966	14.064	-0.314	-0.314	0.000	0.000	0.000	0.000
76	H	77	ASN	0	-0.042	-0.006	7.890	-0.109	-0.109	0.000	0.000	0.000	0.000
77	H	78	SER	0	0.025	0.020	10.101	0.043	0.043	0.000	0.000	0.000	0.000
78	H	79	LEU	0	0.007	-0.012	11.638	-0.026	-0.026	0.000	0.000	0.000	0.000
79	H	80	TYR	0	-0.023	-0.024	13.437	-0.004	-0.004	0.000	0.000	0.000	0.000
80	H	81	LEU	0	0.032	0.003	16.927	-0.015	-0.015	0.000	0.000	0.000	0.000
81	H	82	GLN	0	-0.039	-0.027	19.252	0.008	0.008	0.000	0.000	0.000	0.000
82	H	83	MET	0	-0.024	0.002	22.419	-0.013	-0.013	0.000	0.000	0.000	0.000
83	H	84	ASN	0	0.096	0.051	24.988	0.006	0.006	0.000	0.000	0.000	0.000
84	H	85	SER	0	0.010	0.001	28.766	-0.006	-0.006	0.000	0.000	0.000	0.000
85	H	86	LEU	0	-0.013	0.011	25.949	-0.006	-0.006	0.000	0.000	0.000	0.000
86	H	87	ARG	1	1.004	0.999	29.737	0.023	0.023	0.000	0.000	0.000	0.000
87	H	88	ALA	0	0.064	0.025	29.904	-0.002	-0.002	0.000	0.000	0.000	0.000
88	H	89	GLU	-1	-0.905	-0.968	29.652	-0.039	-0.039	0.000	0.000	0.000	0.000
89	H	90	ASP	-1	-0.817	-0.887	25.817	-0.035	-0.035	0.000	0.000	0.000	0.000
90	H	91	THR	0	-0.033	-0.001	24.743	0.000	0.000	0.000	0.000	0.000	0.000
91	H	92	ALA	0	-0.017	-0.013	21.670	-0.009	-0.009	0.000	0.000	0.000	0.000
92	H	93	LEU	0	-0.018	0.012	16.553	0.021	0.021	0.000	0.000	0.000	0.000
93	H	94	TYR	0	-0.045	-0.049	17.040	-0.014	-0.014	0.000	0.000	0.000	0.000
94	H	95	TYR	0	0.014	-0.002	12.235	0.001	0.001	0.000	0.000	0.000	0.000
95	H	97	ALA	0	0.057	0.017	8.247	-0.122	-0.122	0.000	0.000	0.000	0.000
96	H	98	ARG	1	0.824	0.903	3.200	-0.657	0.349	0.505	-0.385	-1.126	-0.002
97	H	99	ASP	-1	-0.871	-0.912	7.963	-0.327	-0.327	0.000	0.000	0.000	0.000
98	H	100	GLN	0	-0.005	-0.014	9.762	0.022	0.022	0.000	0.000	0.000	0.000
99	H	101	ASN	0	-0.033	-0.011	12.864	-0.022	-0.022	0.000	0.000	0.000	0.000
100	H	102	ALA	0	0.003	-0.017	12.352	0.001	0.001	0.000	0.000	0.000	0.000
101	H	103	MET	0	-0.013	0.005	9.987	-0.006	-0.006	0.000	0.000	0.000	0.000
102	H	104	ASP	-1	-0.763	-0.881	5.546	-0.879	-0.879	0.000	0.000	0.000	0.000
103	H	105	VAL	0	-0.055	-0.025	2.384	-0.809	-0.724	1.658	-0.360	-1.383	-0.001
104	H	106	TRP	0	0.003	-0.016	5.386	0.346	0.390	-0.001	0.000	-0.042	0.000
105	H	107	GLY	0	0.032	0.026	6.798	-0.306	-0.306	0.000	0.000	0.000	0.000
106	H	108	GLN	0	-0.055	-0.046	8.708	0.060	0.060	0.000	0.000	0.000	0.000
107	H	109	GLY	0	0.022	0.031	11.860	0.050	0.050	0.000	0.000	0.000	0.000
108	H	110	THR	0	-0.048	-0.019	13.850	0.033	0.033	0.000	0.000	0.000	0.000
109	H	111	THR	0	0.028	-0.003	17.083	-0.010	-0.010	0.000	0.000	0.000	0.000
110	H	112	VAL	0	-0.014	0.004	20.628	0.020	0.020	0.000	0.000	0.000	0.000
111	H	113	THR	0	-0.028	-0.023	23.220	-0.012	-0.012	0.000	0.000	0.000	0.000
112	H	114	VAL	0	-0.003	0.006	26.835	0.010	0.010	0.000	0.000	0.000	0.000
113	H	115	SER	0	0.028	0.001	29.578	-0.004	-0.004	0.000	0.000	0.000	0.000
114	H	116	SER	0	0.019	-0.007	32.892	0.005	0.005	0.000	0.000	0.000	0.000
115	H	117	ASP	-1	-0.920	-0.943	35.055	-0.014	-0.014	0.000	0.000	0.000	0.000
116	H	118	SER	0	-0.043	-0.037	34.727	0.002	0.002	0.000	0.000	0.000	0.000
117	H	119	ALA	0	0.009	0.007	31.821	-0.003	-0.003	0.000	0.000	0.000	0.000
118	H	120	SER	0	-0.030	-0.016	33.137	0.002	0.002	0.000	0.000	0.000	0.000
119	H	121	ALA	0	-0.003	-0.004	32.699	-0.003	-0.003	0.000	0.000	0.000	0.000
120	H	122	PRO	0	0.011	0.017	31.435	-0.001	-0.001	0.000	0.000	0.000	0.000
121	H	123	THR	0	-0.008	0.000	34.427	0.006	0.006	0.000	0.000	0.000	0.000
122	H	124	LEU	0	-0.025	-0.021	33.571	-0.003	-0.003	0.000	0.000	0.000	0.000
123	H	125	PHE	0	-0.008	-0.006	37.634	0.004	0.004	0.000	0.000	0.000	0.000
124	H	126	PRO	0	-0.011	0.002	39.389	-0.003	-0.003	0.000	0.000	0.000	0.000
125	H	127	LEU	0	-0.017	0.000	38.682	0.000	0.000	0.000	0.000	0.000	0.000
126	H	128	VAL	0	0.017	-0.003	41.375	0.000	0.000	0.000	0.000	0.000	0.000
127	H	129	SER	0	0.022	0.023	43.635	0.000	0.000	0.000	0.000	0.000	0.000
128	H	142	VAL	0	-0.011	-0.011	37.133	0.001	0.001	0.000	0.000	0.000	0.000
129	H	143	GLY	0	0.031	0.007	36.892	-0.005	-0.005	0.000	0.000	0.000	0.000
130	H	144	CYS	0	-0.072	-0.027	32.668	0.002	0.002	0.000	0.000	0.000	0.000
131	H	145	LEU	0	0.013	0.020	35.470	-0.005	-0.005	0.000	0.000	0.000	0.000
132	H	146	ALA	0	0.037	0.030	33.326	0.005	0.005	0.000	0.000	0.000	0.000
133	H	147	GLN	0	-0.016	-0.025	35.378	-0.006	-0.006	0.000	0.000	0.000	0.000
134	H	148	ASP	-1	-0.833	-0.936	36.463	-0.012	-0.012	0.000	0.000	0.000	0.000
135	H	149	PHE	0	-0.052	0.004	29.751	0.005	0.005	0.000	0.000	0.000	0.000
136	H	150	LEU	0	-0.018	0.004	31.088	-0.007	-0.007	0.000	0.000	0.000	0.000
137	H	151	PRO	0	0.059	0.007	26.614	0.007	0.007	0.000	0.000	0.000	0.000
138	H	152	ASP	-1	-0.810	-0.912	27.456	-0.065	-0.065	0.000	0.000	0.000	0.000
139	H	153	SER	0	-0.069	-0.035	23.555	-0.008	-0.008	0.000	0.000	0.000	0.000
140	H	154	ILE	0	0.009	0.014	25.037	0.012	0.012	0.000	0.000	0.000	0.000
141	H	155	THR	0	-0.022	0.004	22.232	-0.017	-0.017	0.000	0.000	0.000	0.000
142	H	156	PHE	0	0.025	-0.004	25.286	0.013	0.013	0.000	0.000	0.000	0.000
143	H	157	SER	0	-0.060	-0.025	25.517	-0.003	-0.003	0.000	0.000	0.000	0.000
144	H	158	TRP	0	0.055	0.007	27.232	0.007	0.007	0.000	0.000	0.000	0.000
145	H	171	GLY	0	-0.007	-0.021	27.834	0.004	0.004	0.000	0.000	0.000	0.000
146	H	172	PHE	0	-0.028	-0.004	28.871	-0.007	-0.007	0.000	0.000	0.000	0.000
147	H	173	PRO	0	-0.004	0.007	28.342	0.002	0.002	0.000	0.000	0.000	0.000
148	H	174	SER	0	-0.018	-0.027	28.817	0.007	0.007	0.000	0.000	0.000	0.000
149	H	175	VAL	0	-0.030	-0.001	30.961	-0.004	-0.004	0.000	0.000	0.000	0.000
150	H	176	LEU	0	-0.015	-0.012	33.573	0.004	0.004	0.000	0.000	0.000	0.000
151	H	177	ARG	1	0.928	0.947	35.307	0.032	0.032	0.000	0.000	0.000	0.000
152	H	178	GLY	0	0.038	0.022	38.825	0.002	0.002	0.000	0.000	0.000	0.000
153	H	179	GLY	0	0.030	0.020	36.911	0.003	0.003	0.000	0.000	0.000	0.000
154	H	180	LYS	1	0.866	0.936	34.932	0.011	0.011	0.000	0.000	0.000	0.000
155	H	181	TYR	0	0.040	0.020	30.420	-0.002	-0.002	0.000	0.000	0.000	0.000
156	H	182	ALA	0	-0.052	-0.023	33.740	0.006	0.006	0.000	0.000	0.000	0.000
157	H	183	ALA	0	0.030	0.015	30.924	-0.006	-0.006	0.000	0.000	0.000	0.000
158	H	184	THR	0	0.027	0.005	32.928	0.008	0.008	0.000	0.000	0.000	0.000
159	H	185	SER	0	-0.018	0.015	30.321	-0.005	-0.005	0.000	0.000	0.000	0.000
160	H	186	GLN	0	0.030	-0.011	32.320	0.002	0.002	0.000	0.000	0.000	0.000
161	H	187	VAL	0	-0.010	0.017	31.589	-0.005	-0.005	0.000	0.000	0.000	0.000
162	H	203	VAL	0	-0.033	-0.025	33.065	0.000	0.000	0.000	0.000	0.000	0.000
163	H	205	LYS	1	0.971	0.982	29.499	-0.020	-0.020	0.000	0.000	0.000	0.000
164	H	206	VAL	0	0.021	0.021	28.409	-0.007	-0.007	0.000	0.000	0.000	0.000
165	H	207	GLN	0	-0.019	-0.025	23.838	0.003	0.003	0.000	0.000	0.000	0.000
166	H	208	HIS	0	0.049	0.013	26.181	-0.005	-0.005	0.000	0.000	0.000	0.000
167	H	209	PRO	0	0.018	0.019	24.841	0.010	0.010	0.000	0.000	0.000	0.000
168	H	210	ASN	0	-0.008	-0.011	26.504	0.005	0.005	0.000	0.000	0.000	0.000
169	H	211	GLY	0	-0.035	-0.024	29.645	0.004	0.004	0.000	0.000	0.000	0.000
170	H	212	ASN	0	-0.026	-0.006	25.970	-0.004	-0.004	0.000	0.000	0.000	0.000
171	H	213	LYS	1	0.949	0.986	30.115	-0.013	-0.013	0.000	0.000	0.000	0.000
172	H	214	GLU	-1	-0.898	-0.952	31.976	0.017	0.017	0.000	0.000	0.000	0.000
173	H	215	LYS	1	0.942	0.975	34.119	0.002	0.002	0.000	0.000	0.000	0.000
174	H	216	ASN	0	-0.006	-0.002	36.496	-0.001	-0.001	0.000	0.000	0.000	0.000
175	H	217	VAL	0	0.020	0.007	37.372	-0.001	-0.001	0.000	0.000	0.000	0.000
176	H	218	PRO	0	0.007	0.021	39.954	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)