FMO DATABASE

FMODB ID: 6NR9Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1662731.264028
FMO2-HF: Nuclear repulsion	1594552.947362
FMO2-HF: Total energy	-68178.316666
FMO2-MP2: Total energy	-68375.303025

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.
-11.708	-4.649	10.83	-6.163	-11.725	-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 : -0.060 / q_NPA : -0.031

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	-0.006	-0.006	3.879	-0.423	1.576	-0.024	-1.029	-0.946	0.001
4	H	5	VAL	0	0.025	0.009	6.656	-0.098	-0.098	0.000	0.000	0.000	0.000
5	H	6	GLU	-1	-0.768	-0.875	10.323	-0.135	-0.135	0.000	0.000	0.000	0.000
6	H	7	SER	0	-0.044	-0.030	13.378	0.034	0.034	0.000	0.000	0.000	0.000
7	H	8	GLY	0	0.041	0.008	16.949	-0.011	-0.011	0.000	0.000	0.000	0.000
8	H	9	GLY	0	0.014	0.019	19.729	-0.010	-0.010	0.000	0.000	0.000	0.000
9	H	10	GLY	0	-0.009	-0.015	21.372	0.014	0.014	0.000	0.000	0.000	0.000
10	H	11	LEU	0	-0.056	-0.025	24.994	-0.011	-0.011	0.000	0.000	0.000	0.000
11	H	12	VAL	0	-0.015	-0.006	27.465	0.007	0.007	0.000	0.000	0.000	0.000
12	H	13	LYS	1	0.849	0.918	30.266	-0.014	-0.014	0.000	0.000	0.000	0.000
13	H	14	PRO	0	0.016	-0.005	32.958	0.002	0.002	0.000	0.000	0.000	0.000
14	H	15	GLY	0	-0.015	0.001	33.596	0.002	0.002	0.000	0.000	0.000	0.000
15	H	16	GLY	0	-0.008	0.004	32.213	0.003	0.003	0.000	0.000	0.000	0.000
16	H	17	SER	0	-0.018	-0.037	28.440	-0.006	-0.006	0.000	0.000	0.000	0.000
17	H	18	LEU	0	-0.039	-0.012	23.404	0.002	0.002	0.000	0.000	0.000	0.000
18	H	19	ARG	1	0.857	0.934	20.520	-0.098	-0.098	0.000	0.000	0.000	0.000
19	H	20	LEU	0	0.019	0.031	17.728	0.011	0.011	0.000	0.000	0.000	0.000
20	H	21	SER	0	-0.005	-0.017	16.067	0.016	0.016	0.000	0.000	0.000	0.000
21	H	22	CYS	0	-0.082	-0.029	10.328	0.023	0.023	0.000	0.000	0.000	0.000
22	H	23	ALA	0	0.019	0.026	10.268	0.029	0.029	0.000	0.000	0.000	0.000
23	H	24	ALA	0	0.019	0.001	6.403	-0.125	-0.125	0.000	0.000	0.000	0.000
24	H	25	SER	0	-0.034	-0.017	4.600	0.273	0.429	-0.001	-0.051	-0.104	0.000
25	H	26	GLY	0	0.083	0.028	2.428	-1.997	-0.244	4.408	-3.432	-2.729	-0.014
26	H	27	PHE	0	-0.014	-0.006	2.378	-5.757	-3.984	3.471	-0.716	-4.528	-0.015
27	H	28	THR	0	0.011	0.001	4.157	-0.050	0.045	0.001	-0.038	-0.058	0.000
28	H	29	PHE	0	0.064	0.033	7.287	-0.168	-0.168	0.000	0.000	0.000	0.000
29	H	30	ARG	1	0.984	0.981	8.113	-0.343	-0.343	0.000	0.000	0.000	0.000
30	H	31	SER	0	-0.043	-0.025	9.297	-0.037	-0.037	0.000	0.000	0.000	0.000
31	H	32	TYR	0	0.019	0.021	5.974	0.010	0.010	0.000	0.000	0.000	0.000
32	H	33	SER	0	0.010	-0.003	9.420	0.063	0.063	0.000	0.000	0.000	0.000
33	H	34	MET	0	-0.054	-0.010	8.108	-0.011	-0.011	0.000	0.000	0.000	0.000
34	H	35	ASN	0	-0.013	-0.001	10.939	0.046	0.046	0.000	0.000	0.000	0.000
35	H	36	TRP	0	0.013	0.006	12.580	-0.016	-0.016	0.000	0.000	0.000	0.000
36	H	37	VAL	0	-0.012	-0.006	14.453	0.006	0.006	0.000	0.000	0.000	0.000
37	H	38	ARG	1	0.786	0.867	16.446	0.068	0.068	0.000	0.000	0.000	0.000
38	H	39	GLN	0	0.022	0.019	19.029	-0.025	-0.025	0.000	0.000	0.000	0.000
39	H	40	ALA	0	0.046	0.034	20.968	0.009	0.009	0.000	0.000	0.000	0.000
40	H	41	PRO	0	0.018	-0.013	24.471	-0.011	-0.011	0.000	0.000	0.000	0.000
41	H	42	GLY	0	0.024	0.026	24.968	0.005	0.005	0.000	0.000	0.000	0.000
42	H	43	LYS	1	0.860	0.936	24.683	0.096	0.096	0.000	0.000	0.000	0.000
43	H	44	GLY	0	0.062	0.031	22.734	-0.013	-0.013	0.000	0.000	0.000	0.000
44	H	45	LEU	0	-0.009	-0.003	16.266	0.009	0.009	0.000	0.000	0.000	0.000
45	H	46	GLU	-1	-0.787	-0.850	20.266	-0.074	-0.074	0.000	0.000	0.000	0.000
46	H	47	TRP	0	-0.008	-0.018	16.848	0.002	0.002	0.000	0.000	0.000	0.000
47	H	48	VAL	0	-0.009	0.002	18.519	0.016	0.016	0.000	0.000	0.000	0.000
48	H	49	SER	0	-0.010	-0.038	18.307	0.022	0.022	0.000	0.000	0.000	0.000
49	H	50	SER	0	0.002	-0.009	15.511	-0.017	-0.017	0.000	0.000	0.000	0.000
50	H	51	ILE	0	-0.044	-0.017	14.634	0.017	0.017	0.000	0.000	0.000	0.000
51	H	52	ILE	0	0.028	0.018	14.422	-0.004	-0.004	0.000	0.000	0.000	0.000
52	H	53	SER	0	0.023	0.017	12.298	0.025	0.025	0.000	0.000	0.000	0.000
53	H	54	SER	0	-0.036	-0.036	14.336	-0.017	-0.017	0.000	0.000	0.000	0.000
54	H	55	SER	0	-0.004	0.009	17.252	0.010	0.010	0.000	0.000	0.000	0.000
55	H	56	SER	0	-0.058	-0.022	17.893	0.007	0.007	0.000	0.000	0.000	0.000
56	H	57	TYR	0	0.036	0.021	18.890	0.001	0.001	0.000	0.000	0.000	0.000
57	H	58	ILE	0	0.007	0.001	19.250	-0.003	-0.003	0.000	0.000	0.000	0.000
58	H	59	TYR	0	0.002	0.006	19.624	-0.003	-0.003	0.000	0.000	0.000	0.000
59	H	60	TYR	0	0.026	0.015	21.100	0.002	0.002	0.000	0.000	0.000	0.000
60	H	61	ALA	0	0.071	0.047	22.980	0.000	0.000	0.000	0.000	0.000	0.000
61	H	62	ASP	-1	-0.839	-0.925	24.621	-0.041	-0.041	0.000	0.000	0.000	0.000
62	H	63	SER	0	-0.022	-0.008	25.592	0.006	0.006	0.000	0.000	0.000	0.000
63	H	64	VAL	0	-0.017	-0.018	23.181	0.005	0.005	0.000	0.000	0.000	0.000
64	H	65	LYS	1	0.843	0.913	26.647	0.052	0.052	0.000	0.000	0.000	0.000
65	H	66	GLY	0	0.002	0.006	27.829	0.001	0.001	0.000	0.000	0.000	0.000
66	H	67	ARG	1	0.701	0.827	28.077	0.026	0.026	0.000	0.000	0.000	0.000
67	H	68	PHE	0	0.011	-0.009	22.571	0.007	0.007	0.000	0.000	0.000	0.000
68	H	69	THR	0	-0.048	-0.032	23.529	0.001	0.001	0.000	0.000	0.000	0.000
69	H	70	ILE	0	0.009	0.024	15.787	0.012	0.012	0.000	0.000	0.000	0.000
70	H	71	SER	0	-0.006	-0.014	18.324	0.011	0.011	0.000	0.000	0.000	0.000
71	H	72	ARG	1	0.813	0.906	10.743	-0.128	-0.128	0.000	0.000	0.000	0.000
72	H	73	ASP	-1	-0.796	-0.875	15.016	0.276	0.276	0.000	0.000	0.000	0.000
73	H	74	ASN	0	0.004	-0.023	13.331	0.058	0.058	0.000	0.000	0.000	0.000
74	H	75	ALA	0	-0.003	0.012	13.950	0.040	0.040	0.000	0.000	0.000	0.000
75	H	76	LYS	1	0.843	0.909	14.168	-0.252	-0.252	0.000	0.000	0.000	0.000
76	H	77	ASN	0	-0.013	0.006	8.877	-0.063	-0.063	0.000	0.000	0.000	0.000
77	H	78	SER	0	0.058	0.025	10.149	0.036	0.036	0.000	0.000	0.000	0.000
78	H	79	LEU	0	-0.010	0.000	11.722	-0.033	-0.033	0.000	0.000	0.000	0.000
79	H	80	TYR	0	-0.014	-0.033	13.839	-0.001	-0.001	0.000	0.000	0.000	0.000
80	H	81	LEU	0	0.018	0.007	17.214	-0.018	-0.018	0.000	0.000	0.000	0.000
81	H	82	GLN	0	0.006	0.017	19.527	0.013	0.013	0.000	0.000	0.000	0.000
82	H	83	MET	0	-0.019	-0.001	22.539	-0.015	-0.015	0.000	0.000	0.000	0.000
83	H	84	ASN	0	0.061	0.025	25.205	0.012	0.012	0.000	0.000	0.000	0.000
84	H	85	SER	0	0.030	0.020	29.034	-0.004	-0.004	0.000	0.000	0.000	0.000
85	H	86	LEU	0	-0.017	0.015	26.094	-0.006	-0.006	0.000	0.000	0.000	0.000
86	H	87	ARG	1	0.920	0.948	29.901	0.030	0.030	0.000	0.000	0.000	0.000
87	H	88	ALA	0	0.062	0.035	30.048	-0.002	-0.002	0.000	0.000	0.000	0.000
88	H	89	GLU	-1	-0.835	-0.930	29.863	-0.036	-0.036	0.000	0.000	0.000	0.000
89	H	90	ASP	-1	-0.765	-0.833	25.868	-0.038	-0.038	0.000	0.000	0.000	0.000
90	H	91	THR	0	-0.016	0.005	24.997	0.001	0.001	0.000	0.000	0.000	0.000
91	H	92	ALA	0	-0.012	-0.014	21.902	-0.008	-0.008	0.000	0.000	0.000	0.000
92	H	93	LEU	0	-0.021	0.017	17.178	0.020	0.020	0.000	0.000	0.000	0.000
93	H	94	TYR	0	-0.025	-0.046	17.422	-0.016	-0.016	0.000	0.000	0.000	0.000
94	H	95	TYR	0	0.024	0.000	12.440	0.014	0.014	0.000	0.000	0.000	0.000
95	H	97	ALA	0	0.050	0.012	8.226	-0.102	-0.102	0.000	0.000	0.000	0.000
96	H	98	ARG	1	0.779	0.848	2.978	-0.307	0.752	1.036	-0.468	-1.626	-0.005
97	H	99	ASP	-1	-0.845	-0.914	7.687	-0.439	-0.439	0.000	0.000	0.000	0.000
98	H	100	GLN	0	0.016	0.014	9.566	0.053	0.053	0.000	0.000	0.000	0.000
99	H	101	ASN	0	-0.026	-0.013	12.810	-0.023	-0.023	0.000	0.000	0.000	0.000
100	H	102	ALA	0	0.010	-0.010	12.424	0.012	0.012	0.000	0.000	0.000	0.000
101	H	103	MET	0	-0.037	0.003	9.847	-0.023	-0.023	0.000	0.000	0.000	0.000
102	H	104	ASP	-1	-0.731	-0.828	4.656	-1.521	-1.412	-0.001	-0.007	-0.101	0.000
103	H	105	VAL	0	-0.036	-0.012	2.289	-0.731	-0.670	1.941	-0.422	-1.580	-0.001
104	H	106	TRP	0	-0.006	-0.028	5.271	0.345	0.399	-0.001	0.000	-0.053	0.000
105	H	107	GLY	0	0.021	0.022	6.864	-0.256	-0.256	0.000	0.000	0.000	0.000
106	H	108	GLN	0	-0.053	-0.036	9.031	-0.028	-0.028	0.000	0.000	0.000	0.000
107	H	109	GLY	0	0.002	0.005	12.431	0.024	0.024	0.000	0.000	0.000	0.000
108	H	110	THR	0	-0.048	-0.028	14.535	0.036	0.036	0.000	0.000	0.000	0.000
109	H	111	THR	0	0.037	0.009	17.607	-0.014	-0.014	0.000	0.000	0.000	0.000
110	H	112	VAL	0	-0.005	0.007	21.170	0.019	0.019	0.000	0.000	0.000	0.000
111	H	113	THR	0	-0.017	-0.013	23.732	-0.011	-0.011	0.000	0.000	0.000	0.000
112	H	114	VAL	0	-0.004	-0.002	27.386	0.008	0.008	0.000	0.000	0.000	0.000
113	H	115	SER	0	0.016	-0.029	30.009	-0.004	-0.004	0.000	0.000	0.000	0.000
114	H	116	SER	0	0.036	0.001	33.465	0.004	0.004	0.000	0.000	0.000	0.000
115	H	117	ASP	-1	-0.850	-0.866	34.893	-0.007	-0.007	0.000	0.000	0.000	0.000
116	H	118	SER	0	-0.010	-0.017	35.368	0.002	0.002	0.000	0.000	0.000	0.000
117	H	119	ALA	0	0.013	0.013	32.019	-0.003	-0.003	0.000	0.000	0.000	0.000
118	H	120	SER	0	-0.036	-0.036	33.315	0.001	0.001	0.000	0.000	0.000	0.000
119	H	121	ALA	0	0.008	0.014	32.808	-0.002	-0.002	0.000	0.000	0.000	0.000
120	H	122	PRO	0	-0.002	0.008	31.599	-0.003	-0.003	0.000	0.000	0.000	0.000
121	H	123	THR	0	0.000	0.008	34.702	0.005	0.005	0.000	0.000	0.000	0.000
122	H	124	LEU	0	0.014	-0.003	33.804	-0.003	-0.003	0.000	0.000	0.000	0.000
123	H	125	PHE	0	-0.010	-0.006	38.083	0.003	0.003	0.000	0.000	0.000	0.000
124	H	126	PRO	0	0.017	0.018	39.451	-0.002	-0.002	0.000	0.000	0.000	0.000
125	H	127	LEU	0	-0.019	-0.003	38.790	-0.001	-0.001	0.000	0.000	0.000	0.000
126	H	128	VAL	0	0.018	-0.007	41.485	0.001	0.001	0.000	0.000	0.000	0.000
127	H	129	SER	0	0.022	0.027	43.834	-0.001	-0.001	0.000	0.000	0.000	0.000
128	H	142	VAL	0	-0.015	-0.014	37.967	0.000	0.000	0.000	0.000	0.000	0.000
129	H	143	GLY	0	0.041	0.010	36.833	-0.003	-0.003	0.000	0.000	0.000	0.000
130	H	144	CYS	0	-0.064	-0.006	33.171	0.004	0.004	0.000	0.000	0.000	0.000
131	H	145	LEU	0	0.023	0.036	35.454	-0.003	-0.003	0.000	0.000	0.000	0.000
132	H	146	ALA	0	0.018	0.001	33.688	0.005	0.005	0.000	0.000	0.000	0.000
133	H	147	GLN	0	-0.001	-0.010	35.696	-0.007	-0.007	0.000	0.000	0.000	0.000
134	H	148	ASP	-1	-0.758	-0.876	36.743	-0.001	-0.001	0.000	0.000	0.000	0.000
135	H	149	PHE	0	-0.016	0.035	30.270	0.005	0.005	0.000	0.000	0.000	0.000
136	H	150	LEU	0	-0.008	-0.003	31.645	-0.005	-0.005	0.000	0.000	0.000	0.000
137	H	151	PRO	0	0.078	0.027	27.154	0.006	0.006	0.000	0.000	0.000	0.000
138	H	152	ASP	-1	-0.813	-0.888	27.832	-0.034	-0.034	0.000	0.000	0.000	0.000
139	H	153	SER	0	-0.064	-0.042	24.531	-0.005	-0.005	0.000	0.000	0.000	0.000
140	H	154	ILE	0	0.020	0.021	25.739	0.012	0.012	0.000	0.000	0.000	0.000
141	H	155	THR	0	-0.048	-0.015	22.896	-0.010	-0.010	0.000	0.000	0.000	0.000
142	H	156	PHE	0	0.039	0.004	25.953	0.008	0.008	0.000	0.000	0.000	0.000
143	H	157	SER	0	-0.018	-0.007	26.065	0.002	0.002	0.000	0.000	0.000	0.000
144	H	158	TRP	0	0.055	0.022	27.935	0.004	0.004	0.000	0.000	0.000	0.000
145	H	171	GLY	0	0.013	0.003	28.572	0.004	0.004	0.000	0.000	0.000	0.000
146	H	172	PHE	0	-0.026	0.005	29.408	-0.007	-0.007	0.000	0.000	0.000	0.000
147	H	173	PRO	0	-0.009	-0.001	28.718	0.003	0.003	0.000	0.000	0.000	0.000
148	H	174	SER	0	-0.041	-0.055	29.277	0.006	0.006	0.000	0.000	0.000	0.000
149	H	175	VAL	0	-0.031	-0.010	31.406	-0.005	-0.005	0.000	0.000	0.000	0.000
150	H	176	LEU	0	-0.030	-0.002	34.095	0.005	0.005	0.000	0.000	0.000	0.000
151	H	177	ARG	1	0.843	0.879	35.609	0.012	0.012	0.000	0.000	0.000	0.000
152	H	178	GLY	0	0.017	0.011	39.226	0.002	0.002	0.000	0.000	0.000	0.000
153	H	179	GLY	0	0.046	0.030	37.410	0.002	0.002	0.000	0.000	0.000	0.000
154	H	180	LYS	1	0.799	0.895	35.370	-0.001	-0.001	0.000	0.000	0.000	0.000
155	H	181	TYR	0	0.048	0.015	30.739	-0.002	-0.002	0.000	0.000	0.000	0.000
156	H	182	ALA	0	-0.033	-0.008	34.339	0.005	0.005	0.000	0.000	0.000	0.000
157	H	183	ALA	0	0.058	0.034	31.490	-0.005	-0.005	0.000	0.000	0.000	0.000
158	H	184	THR	0	-0.015	-0.027	33.070	0.005	0.005	0.000	0.000	0.000	0.000
159	H	185	SER	0	-0.003	0.003	30.702	-0.003	-0.003	0.000	0.000	0.000	0.000
160	H	186	GLN	0	0.026	-0.011	32.798	0.001	0.001	0.000	0.000	0.000	0.000
161	H	187	VAL	0	-0.010	0.021	32.078	-0.003	-0.003	0.000	0.000	0.000	0.000
162	H	203	VAL	0	-0.013	-0.018	33.945	0.000	0.000	0.000	0.000	0.000	0.000
163	H	205	LYS	1	0.882	0.919	29.597	-0.049	-0.049	0.000	0.000	0.000	0.000
164	H	206	VAL	0	0.014	0.021	28.740	-0.005	-0.005	0.000	0.000	0.000	0.000
165	H	207	GLN	0	-0.021	-0.028	23.953	0.002	0.002	0.000	0.000	0.000	0.000
166	H	208	HIS	0	0.061	0.012	26.808	-0.005	-0.005	0.000	0.000	0.000	0.000
167	H	209	PRO	0	0.008	0.019	25.049	0.009	0.009	0.000	0.000	0.000	0.000
168	H	210	ASN	0	-0.022	-0.015	26.831	0.002	0.002	0.000	0.000	0.000	0.000
169	H	211	GLY	0	0.004	-0.003	29.701	0.001	0.001	0.000	0.000	0.000	0.000
170	H	212	ASN	0	-0.047	-0.029	26.439	-0.002	-0.002	0.000	0.000	0.000	0.000
171	H	213	LYS	1	0.928	0.978	30.380	-0.033	-0.033	0.000	0.000	0.000	0.000
172	H	214	GLU	-1	-0.843	-0.909	32.326	0.047	0.047	0.000	0.000	0.000	0.000
173	H	215	LYS	1	0.870	0.925	34.822	-0.016	-0.016	0.000	0.000	0.000	0.000
174	H	216	ASN	0	0.002	0.006	37.195	0.000	0.000	0.000	0.000	0.000	0.000
175	H	217	VAL	0	0.011	0.005	37.532	-0.002	-0.002	0.000	0.000	0.000	0.000
176	H	218	PRO	0	-0.004	0.015	40.178	0.001	0.001	0.000	0.000	0.000	0.000

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