FMO DATABASE

FMODB ID: 9G9V2

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	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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2005059.669272
FMO2-HF: Nuclear repulsion	1933608.500474
FMO2-HF: Total energy	-71451.168798
FMO2-MP2: Total energy	-71666.044193

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.
-1.724	0.736	0.24	-0.762	-1.936	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 : -0.011 / q_NPA : -0.016

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	0.002	-0.001	3.855	-1.373	0.262	-0.008	-0.607	-1.019	0.003
4	A	22	THR	0	0.013	0.006	5.191	0.415	0.485	-0.001	-0.004	-0.064	0.000
5	A	23	VAL	0	0.042	0.011	8.029	-0.109	-0.109	0.000	0.000	0.000	0.000
6	A	24	GLY	0	0.030	0.034	10.545	-0.027	-0.027	0.000	0.000	0.000	0.000
7	A	25	LEU	0	0.088	0.046	2.633	-0.710	-0.109	0.250	-0.132	-0.718	0.000
8	A	26	GLY	0	-0.004	-0.003	7.277	-0.072	-0.072	0.000	0.000	0.000	0.000
9	A	27	ARG	1	0.782	0.869	9.166	0.135	0.135	0.000	0.000	0.000	0.000
10	A	28	GLU	-1	-0.844	-0.941	8.763	-0.110	-0.110	0.000	0.000	0.000	0.000
11	A	29	TYR	0	-0.003	-0.008	3.950	-0.094	0.060	-0.001	-0.019	-0.135	0.000
12	A	30	LEU	0	-0.036	0.006	9.758	0.027	0.027	0.000	0.000	0.000	0.000
13	A	31	VAL	0	-0.024	-0.018	13.304	0.024	0.024	0.000	0.000	0.000	0.000
14	A	32	LEU	0	0.022	0.011	10.298	0.020	0.020	0.000	0.000	0.000	0.000
15	A	33	GLY	0	0.039	0.017	13.251	0.013	0.013	0.000	0.000	0.000	0.000
16	A	34	LYS	1	0.817	0.892	14.743	0.161	0.161	0.000	0.000	0.000	0.000
17	A	35	LEU	0	0.012	0.031	16.538	0.021	0.021	0.000	0.000	0.000	0.000
18	A	36	LEU	0	0.032	0.014	14.413	0.017	0.017	0.000	0.000	0.000	0.000
19	A	37	ILE	0	0.017	0.022	18.204	0.017	0.017	0.000	0.000	0.000	0.000
20	A	38	SER	0	-0.097	-0.062	20.485	0.018	0.018	0.000	0.000	0.000	0.000
21	A	39	LEU	0	0.005	-0.001	19.680	0.010	0.010	0.000	0.000	0.000	0.000
22	A	40	SER	0	0.017	0.000	21.156	0.008	0.008	0.000	0.000	0.000	0.000
23	A	41	LYS	1	0.919	0.955	23.847	0.129	0.129	0.000	0.000	0.000	0.000
24	A	42	TRP	0	-0.008	-0.013	24.821	0.009	0.009	0.000	0.000	0.000	0.000
25	A	43	ARG	1	0.824	0.914	26.688	0.094	0.094	0.000	0.000	0.000	0.000
26	A	44	ALA	0	0.005	0.002	27.957	0.005	0.005	0.000	0.000	0.000	0.000
27	A	45	LYS	1	0.898	0.946	29.756	0.086	0.086	0.000	0.000	0.000	0.000
28	A	46	GLY	0	0.051	0.039	31.938	0.005	0.005	0.000	0.000	0.000	0.000
29	A	47	LEU	0	-0.070	-0.031	30.332	0.004	0.004	0.000	0.000	0.000	0.000
30	A	48	ILE	0	-0.046	-0.032	27.747	0.003	0.003	0.000	0.000	0.000	0.000
31	A	49	ASP	-1	-0.838	-0.910	30.994	-0.064	-0.064	0.000	0.000	0.000	0.000
32	A	50	PHE	0	-0.037	-0.011	28.149	0.000	0.000	0.000	0.000	0.000	0.000
33	A	51	ASP	-1	-0.773	-0.855	26.479	-0.101	-0.101	0.000	0.000	0.000	0.000
34	A	52	VAL	0	-0.035	-0.028	22.639	0.006	0.006	0.000	0.000	0.000	0.000
35	A	53	TYR	0	-0.070	-0.064	21.479	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	54	LEU	0	0.053	0.035	15.129	0.008	0.008	0.000	0.000	0.000	0.000
37	A	68	TYR	0	0.046	0.024	30.891	0.001	0.001	0.000	0.000	0.000	0.000
38	A	69	GLU	-1	-0.864	-0.927	24.887	-0.050	-0.050	0.000	0.000	0.000	0.000
39	A	70	TYR	0	0.024	0.002	27.891	0.004	0.004	0.000	0.000	0.000	0.000
40	A	71	TYR	0	-0.029	-0.018	25.899	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	72	LYS	1	0.838	0.908	22.273	0.048	0.048	0.000	0.000	0.000	0.000
42	A	73	GLY	0	-0.044	-0.017	23.070	0.002	0.002	0.000	0.000	0.000	0.000
43	A	74	LEU	0	-0.046	-0.037	22.041	0.009	0.009	0.000	0.000	0.000	0.000
44	A	75	GLU	-1	-0.831	-0.894	18.657	-0.061	-0.061	0.000	0.000	0.000	0.000
45	A	76	ASP	-1	-0.871	-0.924	15.016	-0.044	-0.044	0.000	0.000	0.000	0.000
46	A	77	LYS	1	0.763	0.885	16.474	0.012	0.012	0.000	0.000	0.000	0.000
47	A	78	TYR	0	-0.064	-0.060	16.920	0.012	0.012	0.000	0.000	0.000	0.000
48	A	79	ASP	-1	-0.777	-0.874	12.016	-0.054	-0.054	0.000	0.000	0.000	0.000
49	A	80	LEU	0	-0.014	-0.004	12.676	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	81	THR	0	-0.012	-0.011	15.293	0.027	0.027	0.000	0.000	0.000	0.000
51	A	82	LEU	0	-0.047	-0.009	18.696	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	83	TYR	0	0.059	0.012	19.033	0.012	0.012	0.000	0.000	0.000	0.000
53	A	84	ILE	0	-0.032	-0.013	23.374	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	85	ARG	1	0.917	0.951	26.294	0.102	0.102	0.000	0.000	0.000	0.000
55	A	86	ALA	0	-0.010	0.004	29.019	0.002	0.002	0.000	0.000	0.000	0.000
56	A	87	LYS	1	0.862	0.901	31.606	0.055	0.055	0.000	0.000	0.000	0.000
57	A	88	ASP	-1	-0.827	-0.887	30.939	-0.061	-0.061	0.000	0.000	0.000	0.000
58	A	89	SER	0	-0.009	0.004	28.802	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	90	TYR	0	0.028	0.010	24.955	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	91	TYR	0	0.042	0.024	26.865	0.005	0.005	0.000	0.000	0.000	0.000
61	A	92	PRO	0	0.027	0.027	23.047	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	93	LEU	0	-0.017	0.006	24.640	0.008	0.008	0.000	0.000	0.000	0.000
63	A	94	LEU	0	-0.043	-0.020	23.356	0.007	0.007	0.000	0.000	0.000	0.000
64	A	95	TRP	0	0.039	0.019	19.888	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	96	ILE	0	-0.034	-0.034	16.582	0.005	0.005	0.000	0.000	0.000	0.000
66	A	97	ASP	-1	-0.731	-0.853	15.699	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	98	ILE	0	-0.073	-0.044	11.862	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	99	THR	0	-0.026	-0.011	13.406	0.017	0.017	0.000	0.000	0.000	0.000
69	A	100	GLY	0	0.017	0.004	12.742	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	101	SER	0	-0.019	-0.019	13.763	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	102	SER	0	-0.059	-0.051	15.970	0.017	0.017	0.000	0.000	0.000	0.000
72	A	103	TRP	0	0.015	-0.014	19.080	0.000	0.000	0.000	0.000	0.000	0.000
73	A	104	THR	0	0.039	0.024	20.930	0.007	0.007	0.000	0.000	0.000	0.000
74	A	105	GLU	-1	-0.804	-0.851	18.780	-0.055	-0.055	0.000	0.000	0.000	0.000
75	A	106	GLU	-1	-0.900	-0.926	17.609	0.091	0.091	0.000	0.000	0.000	0.000
76	A	107	GLN	0	-0.052	-0.030	19.601	0.015	0.015	0.000	0.000	0.000	0.000
77	A	108	SER	0	-0.022	-0.010	20.754	0.002	0.002	0.000	0.000	0.000	0.000
78	A	109	LYS	1	0.851	0.910	22.901	-0.047	-0.047	0.000	0.000	0.000	0.000
79	A	110	GLU	-1	-0.885	-0.922	25.999	0.030	0.030	0.000	0.000	0.000	0.000
80	A	111	ARG	1	0.857	0.909	27.090	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	112	TYR	0	-0.003	-0.006	28.558	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	113	GLY	0	0.039	0.021	29.642	0.005	0.005	0.000	0.000	0.000	0.000
83	A	114	GLU	-1	-0.823	-0.884	28.500	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	115	SER	0	0.017	0.016	22.738	0.008	0.008	0.000	0.000	0.000	0.000
85	A	116	ILE	0	0.009	-0.010	24.754	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	117	TYR	0	0.029	0.010	19.015	0.008	0.008	0.000	0.000	0.000	0.000
87	A	118	ALA	0	0.012	0.006	20.178	0.004	0.004	0.000	0.000	0.000	0.000
88	A	119	ILE	0	-0.023	-0.003	19.717	0.000	0.000	0.000	0.000	0.000	0.000
89	A	120	LEU	0	0.008	0.008	17.401	0.005	0.005	0.000	0.000	0.000	0.000
90	A	121	SER	0	0.017	-0.027	21.213	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	122	VAL	0	0.049	0.028	21.567	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	123	LYS	1	0.794	0.902	15.150	0.000	0.000	0.000	0.000	0.000	0.000
93	A	124	VAL	0	0.005	0.010	21.804	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	125	GLU	-1	-0.858	-0.911	25.237	0.043	0.043	0.000	0.000	0.000	0.000
95	A	126	THR	0	-0.036	-0.030	22.575	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	127	ALA	0	0.039	0.015	24.848	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	128	LYS	1	0.923	0.958	26.401	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	129	LYS	1	0.878	0.947	27.334	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	130	TYR	0	-0.002	-0.008	25.985	0.003	0.003	0.000	0.000	0.000	0.000
100	A	131	ASP	-1	-0.920	-0.948	29.669	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	132	VAL	0	0.052	0.024	25.565	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	133	LEU	0	-0.015	-0.004	27.376	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	134	GLY	0	-0.013	-0.008	28.417	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	135	ARG	1	0.827	0.899	26.542	0.036	0.036	0.000	0.000	0.000	0.000
105	A	136	VAL	0	0.045	0.043	21.749	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	137	PHE	0	-0.022	-0.029	22.021	0.006	0.006	0.000	0.000	0.000	0.000
107	A	138	PHE	0	0.052	0.028	19.137	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	139	ILE	0	-0.030	-0.031	17.498	0.002	0.002	0.000	0.000	0.000	0.000
109	A	140	HIS	0	0.066	0.044	17.426	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	141	TYR	0	-0.052	-0.054	17.603	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	142	ASN	0	0.010	0.018	19.403	0.007	0.007	0.000	0.000	0.000	0.000
112	A	143	ASP	-1	-0.753	-0.883	19.683	-0.111	-0.111	0.000	0.000	0.000	0.000
113	A	144	THR	0	-0.064	-0.050	22.492	0.002	0.002	0.000	0.000	0.000	0.000
114	A	145	GLU	-1	-0.871	-0.931	25.436	-0.048	-0.048	0.000	0.000	0.000	0.000
115	A	146	ASP	-1	-0.786	-0.855	22.635	-0.127	-0.127	0.000	0.000	0.000	0.000
116	A	147	LYS	1	0.902	0.959	23.693	0.055	0.055	0.000	0.000	0.000	0.000
117	A	148	LEU	0	-0.002	0.008	18.117	0.001	0.001	0.000	0.000	0.000	0.000
118	A	149	LYS	1	0.772	0.880	21.738	0.052	0.052	0.000	0.000	0.000	0.000
119	A	150	CYS	0	-0.061	-0.023	21.696	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	151	ILE	0	0.020	0.011	23.393	0.005	0.005	0.000	0.000	0.000	0.000
121	A	152	SER	0	0.035	0.033	24.247	0.001	0.001	0.000	0.000	0.000	0.000
122	A	153	ALA	0	0.051	0.012	25.162	0.005	0.005	0.000	0.000	0.000	0.000
123	A	154	LEU	0	-0.010	-0.008	26.737	0.006	0.006	0.000	0.000	0.000	0.000
124	A	155	GLN	0	0.039	0.016	29.090	0.004	0.004	0.000	0.000	0.000	0.000
125	A	156	ILE	0	0.020	0.025	24.443	0.002	0.002	0.000	0.000	0.000	0.000
126	A	157	LEU	0	0.022	0.009	29.071	0.003	0.003	0.000	0.000	0.000	0.000
127	A	158	ASN	0	-0.066	-0.033	31.883	0.004	0.004	0.000	0.000	0.000	0.000
128	A	159	LEU	0	0.007	0.001	30.035	0.001	0.001	0.000	0.000	0.000	0.000
129	A	160	GLU	-1	-0.789	-0.874	32.090	0.028	0.028	0.000	0.000	0.000	0.000
130	A	161	ARG	1	0.919	0.958	33.968	0.000	0.000	0.000	0.000	0.000	0.000
131	A	162	GLN	0	-0.020	-0.005	36.719	0.000	0.000	0.000	0.000	0.000	0.000
132	A	163	ASN	0	-0.024	-0.008	36.727	0.002	0.002	0.000	0.000	0.000	0.000
133	A	164	LYS	1	0.915	0.971	34.441	0.005	0.005	0.000	0.000	0.000	0.000
134	A	165	ILE	0	-0.012	0.000	28.699	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	166	LYS	1	0.852	0.907	31.021	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	167	LYS	1	0.808	0.903	28.408	-0.044	-0.044	0.000	0.000	0.000	0.000
137	A	168	ASP	-1	-0.832	-0.912	27.694	0.058	0.058	0.000	0.000	0.000	0.000
138	A	169	LYS	1	0.799	0.873	26.610	-0.077	-0.077	0.000	0.000	0.000	0.000
139	A	170	PHE	0	0.020	0.016	24.649	0.010	0.010	0.000	0.000	0.000	0.000
140	A	171	GLU	-1	-0.778	-0.885	22.312	0.130	0.130	0.000	0.000	0.000	0.000
141	A	172	ARG	1	0.889	0.943	16.250	-0.176	-0.176	0.000	0.000	0.000	0.000
142	A	173	GLY	0	0.032	0.010	19.601	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	174	ALA	0	-0.002	-0.004	18.730	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	175	LYS	1	0.836	0.916	20.700	-0.157	-0.157	0.000	0.000	0.000	0.000
145	A	176	SER	0	-0.065	-0.049	20.791	0.008	0.008	0.000	0.000	0.000	0.000
146	A	177	GLU	-1	-0.767	-0.841	23.163	0.060	0.060	0.000	0.000	0.000	0.000
147	A	178	TYR	0	0.016	0.005	17.382	0.009	0.009	0.000	0.000	0.000	0.000
148	A	179	TYR	0	-0.015	-0.020	24.090	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	180	LEU	0	0.024	0.016	24.186	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	181	ILE	0	-0.018	-0.024	25.274	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	182	PRO	0	0.035	0.034	25.619	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	183	THR	0	0.037	0.001	24.600	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	184	SER	0	-0.065	-0.053	26.698	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	185	TYR	0	-0.052	-0.029	29.188	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	186	TRP	0	-0.039	-0.009	20.404	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	187	LYS	1	0.849	0.913	26.924	0.028	0.028	0.000	0.000	0.000	0.000
157	A	188	ASN	0	0.046	0.029	26.328	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	189	LEU	0	0.053	0.009	21.644	0.005	0.005	0.000	0.000	0.000	0.000
159	A	190	THR	0	-0.018	-0.021	25.933	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	191	GLU	-1	-0.786	-0.872	28.704	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	192	LEU	0	0.038	0.025	22.302	0.001	0.001	0.000	0.000	0.000	0.000
162	A	193	ARG	1	0.879	0.937	26.898	0.072	0.072	0.000	0.000	0.000	0.000
163	A	194	ILE	0	-0.026	-0.009	28.717	0.001	0.001	0.000	0.000	0.000	0.000
164	A	195	ALA	0	0.031	0.016	28.494	0.001	0.001	0.000	0.000	0.000	0.000
165	A	196	LEU	0	-0.003	0.002	25.086	0.001	0.001	0.000	0.000	0.000	0.000
166	A	197	ARG	1	0.921	0.952	28.571	0.057	0.057	0.000	0.000	0.000	0.000
167	A	198	GLY	0	0.031	0.028	32.021	0.002	0.002	0.000	0.000	0.000	0.000
168	A	199	PHE	0	0.024	0.001	29.761	0.003	0.003	0.000	0.000	0.000	0.000
169	A	200	TYR	0	0.011	0.012	30.347	0.002	0.002	0.000	0.000	0.000	0.000
170	A	201	GLN	0	-0.006	-0.012	31.975	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	202	SER	0	0.010	-0.017	34.447	0.003	0.003	0.000	0.000	0.000	0.000
172	A	203	PHE	0	-0.020	-0.018	31.582	0.002	0.002	0.000	0.000	0.000	0.000
173	A	204	LYS	1	0.882	0.931	34.344	0.045	0.045	0.000	0.000	0.000	0.000
174	A	205	GLU	-1	-0.932	-0.943	36.127	-0.030	-0.030	0.000	0.000	0.000	0.000
175	A	206	TYR	0	-0.050	-0.022	35.520	0.003	0.003	0.000	0.000	0.000	0.000
176	A	207	LEU	0	-0.058	-0.015	34.017	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)