FMO DATABASE

FMODB ID: LJ439

Calculation Name: 2W8M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W8M

Chain ID: A

ChEMBL ID:

UniProt ID: Q6TRV5

Base Structure: X-ray

Registration Date: 2023-06-20

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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2002250.803674
FMO2-HF: Nuclear repulsion	1930800.077904
FMO2-HF: Total energy	-71450.72577
FMO2-MP2: Total energy	-71665.577698

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:19:ILE)

Summations of interaction energy for fragment #1(A:19:ILE)

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.
-1.916	0.668	0.127	-0.865	-1.844	0.003

Interaction energy analysis for fragmet #1(A:19:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.017

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	21	PRO	0	0.006	-0.001	3.818	-1.557	0.273	-0.015	-0.736	-1.079	0.003
4	A	22	THR	0	0.024	0.013	5.372	0.356	0.416	-0.001	-0.003	-0.055	0.000
5	A	23	VAL	0	0.044	0.008	8.177	-0.124	-0.124	0.000	0.000	0.000	0.000
6	A	24	GLY	0	0.025	0.022	10.557	-0.031	-0.031	0.000	0.000	0.000	0.000
7	A	25	LEU	0	0.073	0.040	2.762	-0.615	-0.083	0.143	-0.106	-0.570	0.000
8	A	26	GLY	0	-0.009	-0.007	7.493	-0.073	-0.073	0.000	0.000	0.000	0.000
9	A	27	ARG	1	0.808	0.870	9.099	0.107	0.107	0.000	0.000	0.000	0.000
10	A	28	GLU	-1	-0.865	-0.942	9.019	-0.072	-0.072	0.000	0.000	0.000	0.000
11	A	29	TYR	0	-0.004	-0.007	3.833	-0.108	0.054	0.000	-0.020	-0.140	0.000
12	A	30	LEU	0	-0.042	0.002	9.802	0.021	0.021	0.000	0.000	0.000	0.000
13	A	31	VAL	0	-0.009	-0.012	13.189	0.022	0.022	0.000	0.000	0.000	0.000
14	A	32	LEU	0	0.017	0.011	10.414	0.017	0.017	0.000	0.000	0.000	0.000
15	A	33	GLY	0	0.038	0.014	13.296	0.012	0.012	0.000	0.000	0.000	0.000
16	A	34	LYS	1	0.879	0.937	14.845	0.158	0.158	0.000	0.000	0.000	0.000
17	A	35	LEU	0	0.013	0.018	16.885	0.018	0.018	0.000	0.000	0.000	0.000
18	A	36	LEU	0	0.037	0.015	14.760	0.016	0.016	0.000	0.000	0.000	0.000
19	A	37	ILE	0	0.013	0.021	18.496	0.016	0.016	0.000	0.000	0.000	0.000
20	A	38	SER	0	-0.087	-0.050	20.891	0.016	0.016	0.000	0.000	0.000	0.000
21	A	39	LEU	0	0.017	0.009	19.911	0.010	0.010	0.000	0.000	0.000	0.000
22	A	40	SER	0	0.014	0.000	21.497	0.006	0.006	0.000	0.000	0.000	0.000
23	A	41	LYS	1	0.917	0.952	24.182	0.122	0.122	0.000	0.000	0.000	0.000
24	A	42	TRP	0	-0.008	-0.019	25.204	0.008	0.008	0.000	0.000	0.000	0.000
25	A	43	ARG	1	0.863	0.948	27.159	0.091	0.091	0.000	0.000	0.000	0.000
26	A	44	ALA	0	-0.008	0.000	28.474	0.004	0.004	0.000	0.000	0.000	0.000
27	A	45	LYS	1	0.902	0.944	30.269	0.084	0.084	0.000	0.000	0.000	0.000
28	A	46	GLY	0	0.057	0.048	32.207	0.004	0.004	0.000	0.000	0.000	0.000
29	A	47	LEU	0	-0.090	-0.033	30.350	0.004	0.004	0.000	0.000	0.000	0.000
30	A	48	ILE	0	-0.037	-0.020	28.055	0.004	0.004	0.000	0.000	0.000	0.000
31	A	49	ASP	-1	-0.859	-0.928	31.252	-0.062	-0.062	0.000	0.000	0.000	0.000
32	A	50	PHE	0	-0.038	-0.024	28.337	0.001	0.001	0.000	0.000	0.000	0.000
33	A	51	ASP	-1	-0.797	-0.883	26.755	-0.097	-0.097	0.000	0.000	0.000	0.000
34	A	52	VAL	0	-0.019	-0.015	22.946	0.006	0.006	0.000	0.000	0.000	0.000
35	A	53	TYR	0	-0.066	-0.058	21.744	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	54	LEU	0	0.063	0.044	15.819	0.009	0.009	0.000	0.000	0.000	0.000
37	A	68	TYR	0	0.022	0.013	31.522	0.001	0.001	0.000	0.000	0.000	0.000
38	A	69	GLU	-1	-0.882	-0.931	25.170	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	70	TYR	0	0.024	-0.008	28.678	0.004	0.004	0.000	0.000	0.000	0.000
40	A	71	TYR	0	-0.029	-0.023	25.882	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	72	LYS	1	0.875	0.914	22.828	0.043	0.043	0.000	0.000	0.000	0.000
42	A	73	GLY	0	-0.034	-0.008	23.255	0.001	0.001	0.000	0.000	0.000	0.000
43	A	74	LEU	0	-0.057	-0.043	22.481	0.009	0.009	0.000	0.000	0.000	0.000
44	A	75	GLU	-1	-0.865	-0.906	18.717	-0.057	-0.057	0.000	0.000	0.000	0.000
45	A	76	ASP	-1	-0.892	-0.942	15.430	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	77	LYS	1	0.834	0.939	16.498	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	78	TYR	0	-0.069	-0.061	17.032	0.015	0.015	0.000	0.000	0.000	0.000
48	A	79	ASP	-1	-0.799	-0.876	12.410	-0.052	-0.052	0.000	0.000	0.000	0.000
49	A	80	LEU	0	-0.009	-0.004	13.319	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	81	THR	0	0.000	0.004	15.677	0.024	0.024	0.000	0.000	0.000	0.000
51	A	82	LEU	0	-0.043	-0.013	19.028	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	83	TYR	0	0.056	0.008	19.282	0.012	0.012	0.000	0.000	0.000	0.000
53	A	84	ILE	0	-0.020	-0.001	23.727	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	85	ARG	1	0.940	0.960	26.441	0.100	0.100	0.000	0.000	0.000	0.000
55	A	86	ALA	0	-0.025	0.009	29.282	0.003	0.003	0.000	0.000	0.000	0.000
56	A	87	LYS	1	0.868	0.895	31.844	0.054	0.054	0.000	0.000	0.000	0.000
57	A	88	ASP	-1	-0.805	-0.878	31.008	-0.061	-0.061	0.000	0.000	0.000	0.000
58	A	89	SER	0	-0.044	-0.007	28.717	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	90	TYR	0	0.021	0.004	24.821	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	91	TYR	0	0.047	0.026	26.742	0.004	0.004	0.000	0.000	0.000	0.000
61	A	92	PRO	0	0.001	0.017	23.273	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	93	LEU	0	-0.029	-0.014	24.949	0.007	0.007	0.000	0.000	0.000	0.000
63	A	94	LEU	0	-0.026	-0.012	23.526	0.007	0.007	0.000	0.000	0.000	0.000
64	A	95	TRP	0	0.030	0.020	20.284	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	96	ILE	0	-0.033	-0.034	16.927	0.007	0.007	0.000	0.000	0.000	0.000
66	A	97	ASP	-1	-0.747	-0.864	16.185	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	98	ILE	0	-0.091	-0.055	12.302	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	99	THR	0	-0.010	-0.010	14.149	0.022	0.022	0.000	0.000	0.000	0.000
69	A	100	GLY	0	0.027	0.012	12.984	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	101	SER	0	-0.025	-0.021	13.987	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	102	SER	0	-0.058	-0.047	15.884	0.017	0.017	0.000	0.000	0.000	0.000
72	A	103	TRP	0	-0.001	-0.016	19.066	0.004	0.004	0.000	0.000	0.000	0.000
73	A	104	THR	0	0.043	0.036	21.226	0.007	0.007	0.000	0.000	0.000	0.000
74	A	105	GLU	-1	-0.803	-0.859	19.014	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	106	GLU	-1	-0.928	-0.943	17.593	0.109	0.109	0.000	0.000	0.000	0.000
76	A	107	GLN	0	-0.037	-0.037	19.830	0.016	0.016	0.000	0.000	0.000	0.000
77	A	108	SER	0	-0.012	0.019	20.975	0.002	0.002	0.000	0.000	0.000	0.000
78	A	109	LYS	1	0.850	0.905	23.153	-0.056	-0.056	0.000	0.000	0.000	0.000
79	A	110	GLU	-1	-0.885	-0.923	26.120	0.037	0.037	0.000	0.000	0.000	0.000
80	A	111	ARG	1	0.868	0.918	27.165	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	112	TYR	0	-0.017	-0.016	29.071	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	113	GLY	0	0.040	0.014	29.708	0.004	0.004	0.000	0.000	0.000	0.000
83	A	114	GLU	-1	-0.822	-0.877	28.963	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	115	SER	0	0.011	0.009	22.919	0.008	0.008	0.000	0.000	0.000	0.000
85	A	116	ILE	0	0.026	-0.007	24.853	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	117	TYR	0	0.043	0.016	19.208	0.006	0.006	0.000	0.000	0.000	0.000
87	A	118	ALA	0	0.019	0.020	20.449	0.001	0.001	0.000	0.000	0.000	0.000
88	A	119	ILE	0	-0.005	0.002	20.121	0.000	0.000	0.000	0.000	0.000	0.000
89	A	120	LEU	0	0.009	0.012	17.637	0.004	0.004	0.000	0.000	0.000	0.000
90	A	121	SER	0	0.024	-0.017	21.635	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	122	VAL	0	0.029	0.013	21.999	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	123	LYS	1	0.818	0.904	15.655	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	124	VAL	0	0.007	0.010	22.377	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	125	GLU	-1	-0.859	-0.926	25.795	0.047	0.047	0.000	0.000	0.000	0.000
95	A	126	THR	0	-0.039	-0.022	22.976	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	127	ALA	0	0.047	0.019	25.399	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	128	LYS	1	0.937	0.972	26.925	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	129	LYS	1	0.891	0.960	27.830	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	130	TYR	0	-0.025	-0.026	26.203	0.002	0.002	0.000	0.000	0.000	0.000
100	A	131	ASP	-1	-0.920	-0.943	29.715	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	132	VAL	0	0.023	-0.003	26.291	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	133	LEU	0	-0.002	0.005	27.829	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	134	GLY	0	-0.003	-0.011	28.416	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	135	ARG	1	0.838	0.917	26.860	0.033	0.033	0.000	0.000	0.000	0.000
105	A	136	VAL	0	0.029	0.031	22.373	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	137	PHE	0	-0.025	-0.031	22.499	0.005	0.005	0.000	0.000	0.000	0.000
107	A	138	PHE	0	0.030	0.022	19.593	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	139	ILE	0	-0.020	-0.033	17.988	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	140	HIS	0	0.073	0.042	17.760	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	141	TYR	0	-0.060	-0.061	17.719	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	142	ASN	0	0.004	0.013	19.538	0.004	0.004	0.000	0.000	0.000	0.000
112	A	143	ASP	-1	-0.793	-0.903	19.910	-0.099	-0.099	0.000	0.000	0.000	0.000
113	A	144	THR	0	-0.053	-0.034	22.615	0.000	0.000	0.000	0.000	0.000	0.000
114	A	145	GLU	-1	-0.866	-0.937	26.145	-0.041	-0.041	0.000	0.000	0.000	0.000
115	A	146	ASP	-1	-0.836	-0.874	23.169	-0.112	-0.112	0.000	0.000	0.000	0.000
116	A	147	LYS	1	0.904	0.947	23.811	0.056	0.056	0.000	0.000	0.000	0.000
117	A	148	LEU	0	-0.019	-0.002	18.303	0.003	0.003	0.000	0.000	0.000	0.000
118	A	149	LYS	1	0.792	0.893	21.935	0.042	0.042	0.000	0.000	0.000	0.000
119	A	150	CYS	0	-0.092	-0.045	22.166	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	151	ILE	0	0.040	0.022	23.944	0.005	0.005	0.000	0.000	0.000	0.000
121	A	152	SER	0	0.051	0.037	24.586	0.000	0.000	0.000	0.000	0.000	0.000
122	A	153	ALA	0	0.076	0.025	25.626	0.005	0.005	0.000	0.000	0.000	0.000
123	A	154	LEU	0	-0.035	-0.015	27.181	0.005	0.005	0.000	0.000	0.000	0.000
124	A	155	GLN	0	0.055	0.019	29.595	0.004	0.004	0.000	0.000	0.000	0.000
125	A	156	ILE	0	0.026	0.029	24.918	0.002	0.002	0.000	0.000	0.000	0.000
126	A	157	LEU	0	0.027	0.010	29.526	0.003	0.003	0.000	0.000	0.000	0.000
127	A	158	ASN	0	-0.074	-0.040	32.187	0.004	0.004	0.000	0.000	0.000	0.000
128	A	159	LEU	0	0.011	0.000	30.439	0.000	0.000	0.000	0.000	0.000	0.000
129	A	160	GLU	-1	-0.820	-0.887	32.455	0.033	0.033	0.000	0.000	0.000	0.000
130	A	161	ARG	1	0.921	0.954	34.305	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	162	GLN	0	-0.022	-0.002	37.168	0.000	0.000	0.000	0.000	0.000	0.000
132	A	163	ASN	0	-0.035	-0.010	37.041	0.002	0.002	0.000	0.000	0.000	0.000
133	A	164	LYS	1	0.915	0.968	34.715	0.000	0.000	0.000	0.000	0.000	0.000
134	A	165	ILE	0	-0.011	0.001	29.026	0.000	0.000	0.000	0.000	0.000	0.000
135	A	166	LYS	1	0.865	0.913	31.231	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	167	LYS	1	0.830	0.932	28.846	-0.046	-0.046	0.000	0.000	0.000	0.000
137	A	168	ASP	-1	-0.827	-0.913	28.063	0.057	0.057	0.000	0.000	0.000	0.000
138	A	169	LYS	1	0.801	0.887	26.526	-0.081	-0.081	0.000	0.000	0.000	0.000
139	A	170	PHE	0	0.007	-0.004	25.346	0.012	0.012	0.000	0.000	0.000	0.000
140	A	171	GLU	-1	-0.760	-0.870	22.607	0.135	0.135	0.000	0.000	0.000	0.000
141	A	172	ARG	1	0.890	0.945	16.311	-0.186	-0.186	0.000	0.000	0.000	0.000
142	A	173	GLY	0	0.040	0.012	19.527	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	174	ALA	0	-0.003	-0.006	19.273	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	175	LYS	1	0.836	0.912	21.175	-0.162	-0.162	0.000	0.000	0.000	0.000
145	A	176	SER	0	-0.072	-0.050	21.281	0.004	0.004	0.000	0.000	0.000	0.000
146	A	177	GLU	-1	-0.793	-0.853	23.513	0.067	0.067	0.000	0.000	0.000	0.000
147	A	178	TYR	0	0.022	0.001	17.793	0.011	0.011	0.000	0.000	0.000	0.000
148	A	179	TYR	0	-0.017	-0.032	24.516	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	180	LEU	0	0.020	0.012	24.685	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	181	ILE	0	-0.019	-0.021	25.644	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	182	PRO	0	0.038	0.026	26.082	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	183	THR	0	0.053	0.014	24.992	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	184	SER	0	-0.072	-0.055	27.151	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	185	TYR	0	-0.051	-0.026	29.602	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	186	TRP	0	-0.057	-0.011	20.698	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	187	LYS	1	0.855	0.916	27.247	0.023	0.023	0.000	0.000	0.000	0.000
157	A	188	ASN	0	0.042	0.028	26.618	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	189	LEU	0	0.063	0.011	22.060	0.004	0.004	0.000	0.000	0.000	0.000
159	A	190	THR	0	-0.029	-0.022	26.365	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	191	GLU	-1	-0.792	-0.873	28.753	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	192	LEU	0	0.037	0.020	22.591	0.001	0.001	0.000	0.000	0.000	0.000
162	A	193	ARG	1	0.887	0.950	27.095	0.066	0.066	0.000	0.000	0.000	0.000
163	A	194	ILE	0	-0.016	-0.014	28.852	0.000	0.000	0.000	0.000	0.000	0.000
164	A	195	ALA	0	0.029	0.024	28.674	0.002	0.002	0.000	0.000	0.000	0.000
165	A	196	LEU	0	-0.014	-0.005	25.460	0.001	0.001	0.000	0.000	0.000	0.000
166	A	197	ARG	1	0.926	0.945	28.914	0.053	0.053	0.000	0.000	0.000	0.000
167	A	198	GLY	0	0.023	0.023	32.340	0.002	0.002	0.000	0.000	0.000	0.000
168	A	199	PHE	0	0.025	-0.004	30.096	0.003	0.003	0.000	0.000	0.000	0.000
169	A	200	TYR	0	0.002	0.008	30.554	0.002	0.002	0.000	0.000	0.000	0.000
170	A	201	GLN	0	-0.002	-0.006	32.355	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	202	SER	0	-0.011	-0.015	34.855	0.003	0.003	0.000	0.000	0.000	0.000
172	A	203	PHE	0	-0.006	-0.015	31.939	0.002	0.002	0.000	0.000	0.000	0.000
173	A	204	LYS	1	0.927	0.963	34.844	0.044	0.044	0.000	0.000	0.000	0.000
174	A	205	GLU	-1	-0.965	-0.978	36.385	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	206	TYR	0	-0.067	-0.019	36.012	0.002	0.002	0.000	0.000	0.000	0.000
176	A	207	LEU	0	-0.034	0.003	34.068	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:ILE)