FMO DATABASE

FMODB ID: 3QRVL

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	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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2000030.051341
FMO2-HF: Nuclear repulsion	1928580.317942
FMO2-HF: Total energy	-71449.733399
FMO2-MP2: Total energy	-71664.495405

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.
-1.783	0.743	0.056	-0.852	-1.73	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 : -0.013

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	0.007	0.002	3.818	-1.527	0.298	-0.013	-0.733	-1.079	0.003
4	A	22	THR	0	0.029	0.013	5.377	0.410	0.468	-0.001	-0.003	-0.055	0.000
5	A	23	VAL	0	0.034	0.005	8.025	-0.133	-0.133	0.000	0.000	0.000	0.000
6	A	24	GLY	0	0.021	0.017	10.509	-0.030	-0.030	0.000	0.000	0.000	0.000
7	A	25	LEU	0	0.074	0.041	2.990	-0.557	-0.094	0.070	-0.090	-0.442	0.000
8	A	26	GLY	0	-0.011	-0.008	7.686	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	27	ARG	1	0.926	0.965	9.020	0.136	0.136	0.000	0.000	0.000	0.000
10	A	28	GLU	-1	-0.862	-0.937	9.153	-0.080	-0.080	0.000	0.000	0.000	0.000
11	A	29	TYR	0	0.007	-0.002	3.671	-0.100	0.080	0.000	-0.026	-0.154	0.000
12	A	30	LEU	0	-0.050	-0.002	9.844	0.023	0.023	0.000	0.000	0.000	0.000
13	A	31	VAL	0	0.002	-0.007	13.150	0.024	0.024	0.000	0.000	0.000	0.000
14	A	32	LEU	0	0.016	0.011	10.483	0.019	0.019	0.000	0.000	0.000	0.000
15	A	33	GLY	0	0.039	0.012	13.315	0.014	0.014	0.000	0.000	0.000	0.000
16	A	34	LYS	1	0.942	0.966	14.814	0.198	0.198	0.000	0.000	0.000	0.000
17	A	35	LEU	0	0.009	0.008	17.134	0.020	0.020	0.000	0.000	0.000	0.000
18	A	36	LEU	0	0.043	0.018	14.521	0.017	0.017	0.000	0.000	0.000	0.000
19	A	37	ILE	0	0.005	0.021	18.554	0.017	0.017	0.000	0.000	0.000	0.000
20	A	38	SER	0	-0.072	-0.038	20.856	0.017	0.017	0.000	0.000	0.000	0.000
21	A	39	LEU	0	0.021	0.010	20.083	0.011	0.011	0.000	0.000	0.000	0.000
22	A	40	SER	0	0.015	-0.001	21.500	0.007	0.007	0.000	0.000	0.000	0.000
23	A	41	LYS	1	0.910	0.947	24.196	0.130	0.130	0.000	0.000	0.000	0.000
24	A	42	TRP	0	0.005	-0.012	25.200	0.009	0.009	0.000	0.000	0.000	0.000
25	A	43	ARG	1	0.930	0.989	27.283	0.093	0.093	0.000	0.000	0.000	0.000
26	A	44	ALA	0	-0.009	-0.005	28.474	0.005	0.005	0.000	0.000	0.000	0.000
27	A	45	LYS	1	0.888	0.938	29.226	0.096	0.096	0.000	0.000	0.000	0.000
28	A	46	GLY	0	0.062	0.051	32.253	0.004	0.004	0.000	0.000	0.000	0.000
29	A	47	LEU	0	-0.090	-0.032	30.336	0.004	0.004	0.000	0.000	0.000	0.000
30	A	48	ILE	0	-0.053	-0.036	28.284	0.005	0.005	0.000	0.000	0.000	0.000
31	A	49	ASP	-1	-0.854	-0.925	31.414	-0.063	-0.063	0.000	0.000	0.000	0.000
32	A	50	PHE	0	-0.057	-0.027	28.430	0.001	0.001	0.000	0.000	0.000	0.000
33	A	51	ASP	-1	-0.874	-0.943	26.895	-0.100	-0.100	0.000	0.000	0.000	0.000
34	A	52	VAL	0	-0.018	-0.019	22.768	0.007	0.007	0.000	0.000	0.000	0.000
35	A	53	TYR	0	-0.022	-0.023	21.954	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	54	LEU	0	0.054	0.037	16.160	0.009	0.009	0.000	0.000	0.000	0.000
37	A	68	TYR	0	-0.008	-0.021	31.942	0.000	0.000	0.000	0.000	0.000	0.000
38	A	69	GLU	-1	-0.894	-0.939	25.867	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	70	TYR	0	0.017	-0.008	28.984	0.006	0.006	0.000	0.000	0.000	0.000
40	A	71	TYR	0	-0.036	-0.025	26.101	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	72	LYS	1	1.010	1.020	24.302	0.016	0.016	0.000	0.000	0.000	0.000
42	A	73	GLY	0	-0.051	-0.020	23.599	0.003	0.003	0.000	0.000	0.000	0.000
43	A	74	LEU	0	-0.061	-0.043	22.824	0.010	0.010	0.000	0.000	0.000	0.000
44	A	75	GLU	-1	-0.933	-0.958	18.842	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	76	ASP	-1	-0.887	-0.939	15.940	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	77	LYS	1	0.853	0.950	16.854	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	78	TYR	0	-0.082	-0.056	17.403	0.016	0.016	0.000	0.000	0.000	0.000
48	A	79	ASP	-1	-0.786	-0.859	13.095	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	80	LEU	0	-0.021	-0.012	13.699	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	81	THR	0	0.008	0.009	16.125	0.025	0.025	0.000	0.000	0.000	0.000
51	A	82	LEU	0	-0.058	-0.021	19.361	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	83	TYR	0	0.064	0.012	19.498	0.012	0.012	0.000	0.000	0.000	0.000
53	A	84	ILE	0	-0.025	-0.002	23.970	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	85	ARG	1	0.957	0.974	26.563	0.097	0.097	0.000	0.000	0.000	0.000
55	A	86	ALA	0	-0.027	0.009	29.398	0.003	0.003	0.000	0.000	0.000	0.000
56	A	87	LYS	1	0.962	0.955	31.982	0.045	0.045	0.000	0.000	0.000	0.000
57	A	88	ASP	-1	-0.887	-0.921	31.156	-0.063	-0.063	0.000	0.000	0.000	0.000
58	A	89	SER	0	-0.057	-0.024	28.909	0.000	0.000	0.000	0.000	0.000	0.000
59	A	90	TYR	0	0.011	-0.006	24.968	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	91	TYR	0	0.050	0.020	26.951	0.005	0.005	0.000	0.000	0.000	0.000
61	A	92	PRO	0	0.001	0.016	23.521	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	93	LEU	0	-0.038	-0.017	25.182	0.007	0.007	0.000	0.000	0.000	0.000
63	A	94	LEU	0	-0.038	-0.027	23.962	0.007	0.007	0.000	0.000	0.000	0.000
64	A	95	TRP	0	0.038	0.023	20.663	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	96	ILE	0	-0.030	-0.034	17.698	0.006	0.006	0.000	0.000	0.000	0.000
66	A	97	ASP	-1	-0.796	-0.904	16.696	0.004	0.004	0.000	0.000	0.000	0.000
67	A	98	ILE	0	-0.084	-0.051	12.643	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	99	THR	0	-0.006	-0.007	14.597	0.025	0.025	0.000	0.000	0.000	0.000
69	A	100	GLY	0	0.015	-0.003	13.253	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	101	SER	0	-0.031	-0.022	14.238	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	102	SER	0	-0.035	-0.023	15.939	0.021	0.021	0.000	0.000	0.000	0.000
72	A	103	TRP	0	0.019	-0.006	19.141	0.005	0.005	0.000	0.000	0.000	0.000
73	A	104	THR	0	0.021	0.024	21.344	0.007	0.007	0.000	0.000	0.000	0.000
74	A	105	GLU	-1	-0.870	-0.928	18.679	-0.045	-0.045	0.000	0.000	0.000	0.000
75	A	106	GLU	-1	-0.980	-0.976	17.608	0.101	0.101	0.000	0.000	0.000	0.000
76	A	107	GLN	0	-0.007	-0.023	19.826	0.021	0.021	0.000	0.000	0.000	0.000
77	A	108	SER	0	0.004	0.023	21.326	0.004	0.004	0.000	0.000	0.000	0.000
78	A	109	LYS	1	0.866	0.922	23.397	-0.059	-0.059	0.000	0.000	0.000	0.000
79	A	110	GLU	-1	-0.877	-0.922	26.271	0.037	0.037	0.000	0.000	0.000	0.000
80	A	111	ARG	1	0.865	0.923	27.155	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	112	TYR	0	-0.015	-0.019	29.271	0.000	0.000	0.000	0.000	0.000	0.000
82	A	113	GLY	0	0.040	0.014	29.679	0.004	0.004	0.000	0.000	0.000	0.000
83	A	114	GLU	-1	-0.808	-0.872	29.149	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	115	SER	0	0.011	0.007	23.106	0.009	0.009	0.000	0.000	0.000	0.000
85	A	116	ILE	0	0.028	-0.003	24.824	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	117	TYR	0	0.047	0.019	19.207	0.003	0.003	0.000	0.000	0.000	0.000
87	A	118	ALA	0	0.008	0.013	20.649	0.001	0.001	0.000	0.000	0.000	0.000
88	A	119	ILE	0	0.003	0.007	20.357	0.001	0.001	0.000	0.000	0.000	0.000
89	A	120	LEU	0	0.002	0.007	17.798	0.004	0.004	0.000	0.000	0.000	0.000
90	A	121	SER	0	0.046	0.012	21.980	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	122	VAL	0	0.050	0.022	22.431	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	123	LYS	1	0.834	0.910	16.296	-0.050	-0.050	0.000	0.000	0.000	0.000
93	A	124	VAL	0	0.009	0.006	22.815	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	125	GLU	-1	-0.937	-0.973	26.320	0.060	0.060	0.000	0.000	0.000	0.000
95	A	126	THR	0	-0.056	-0.028	23.474	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	127	ALA	0	0.046	0.022	25.915	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	128	LYS	1	0.935	0.968	27.299	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	129	LYS	1	0.911	0.969	28.036	-0.044	-0.044	0.000	0.000	0.000	0.000
99	A	130	TYR	0	-0.038	-0.031	26.777	0.002	0.002	0.000	0.000	0.000	0.000
100	A	131	ASP	-1	-0.923	-0.945	30.021	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	132	VAL	0	0.017	-0.005	26.704	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	133	LEU	0	0.006	0.005	28.329	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	134	GLY	0	-0.007	-0.013	28.926	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	135	ARG	1	0.840	0.929	27.372	0.025	0.025	0.000	0.000	0.000	0.000
105	A	136	VAL	0	0.024	0.033	22.869	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	137	PHE	0	-0.026	-0.032	22.902	0.005	0.005	0.000	0.000	0.000	0.000
107	A	138	PHE	0	0.031	0.022	20.107	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	139	ILE	0	-0.026	-0.032	18.343	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	140	HIS	0	0.071	0.042	18.083	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	141	TYR	0	-0.083	-0.064	17.826	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	142	ASN	0	0.011	0.010	19.664	0.005	0.005	0.000	0.000	0.000	0.000
112	A	143	ASP	-1	-0.833	-0.932	19.905	-0.116	-0.116	0.000	0.000	0.000	0.000
113	A	144	THR	0	-0.063	-0.035	22.602	0.000	0.000	0.000	0.000	0.000	0.000
114	A	145	GLU	-1	-0.950	-0.983	26.197	-0.045	-0.045	0.000	0.000	0.000	0.000
115	A	146	ASP	-1	-0.890	-0.894	23.484	-0.120	-0.120	0.000	0.000	0.000	0.000
116	A	147	LYS	1	0.891	0.940	23.853	0.063	0.063	0.000	0.000	0.000	0.000
117	A	148	LEU	0	-0.029	-0.009	18.544	0.003	0.003	0.000	0.000	0.000	0.000
118	A	149	LYS	1	0.833	0.917	22.136	0.046	0.046	0.000	0.000	0.000	0.000
119	A	150	CYS	0	-0.067	-0.031	22.443	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	151	ILE	0	0.027	0.016	24.375	0.005	0.005	0.000	0.000	0.000	0.000
121	A	152	SER	0	0.053	0.042	25.020	0.001	0.001	0.000	0.000	0.000	0.000
122	A	153	ALA	0	0.079	0.027	26.246	0.005	0.005	0.000	0.000	0.000	0.000
123	A	154	LEU	0	-0.033	-0.015	27.703	0.005	0.005	0.000	0.000	0.000	0.000
124	A	155	GLN	0	0.045	0.011	30.035	0.002	0.002	0.000	0.000	0.000	0.000
125	A	156	ILE	0	0.023	0.025	25.382	0.002	0.002	0.000	0.000	0.000	0.000
126	A	157	LEU	0	0.028	0.009	30.022	0.003	0.003	0.000	0.000	0.000	0.000
127	A	158	ASN	0	-0.074	-0.039	32.722	0.003	0.003	0.000	0.000	0.000	0.000
128	A	159	LEU	0	-0.008	-0.010	30.827	0.000	0.000	0.000	0.000	0.000	0.000
129	A	160	GLU	-1	-0.850	-0.921	32.884	0.038	0.038	0.000	0.000	0.000	0.000
130	A	161	ARG	1	0.905	0.952	34.754	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	162	GLN	0	-0.046	-0.018	37.657	0.000	0.000	0.000	0.000	0.000	0.000
132	A	163	ASN	0	-0.033	-0.015	37.338	0.002	0.002	0.000	0.000	0.000	0.000
133	A	164	LYS	1	0.947	0.986	35.149	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	165	ILE	0	-0.013	0.002	29.434	0.000	0.000	0.000	0.000	0.000	0.000
135	A	166	LYS	1	0.893	0.934	31.479	-0.034	-0.034	0.000	0.000	0.000	0.000
136	A	167	LYS	1	0.911	0.982	29.108	-0.053	-0.053	0.000	0.000	0.000	0.000
137	A	168	ASP	-1	-0.815	-0.901	28.385	0.063	0.063	0.000	0.000	0.000	0.000
138	A	169	LYS	1	0.891	0.956	26.755	-0.101	-0.101	0.000	0.000	0.000	0.000
139	A	170	PHE	0	-0.003	-0.012	25.470	0.013	0.013	0.000	0.000	0.000	0.000
140	A	171	GLU	-1	-0.774	-0.883	22.778	0.154	0.154	0.000	0.000	0.000	0.000
141	A	172	ARG	1	0.901	0.950	16.404	-0.221	-0.221	0.000	0.000	0.000	0.000
142	A	173	GLY	0	0.037	0.009	19.500	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	174	ALA	0	-0.006	-0.008	19.462	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	175	LYS	1	0.832	0.920	21.321	-0.187	-0.187	0.000	0.000	0.000	0.000
145	A	176	SER	0	-0.076	-0.056	21.639	0.005	0.005	0.000	0.000	0.000	0.000
146	A	177	GLU	-1	-0.884	-0.937	23.704	0.080	0.080	0.000	0.000	0.000	0.000
147	A	178	TYR	0	0.029	0.008	18.301	0.013	0.013	0.000	0.000	0.000	0.000
148	A	179	TYR	0	-0.005	-0.014	24.835	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	180	LEU	0	0.022	0.014	24.996	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	181	ILE	0	-0.030	-0.024	25.817	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	182	PRO	0	0.037	0.024	26.442	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	183	THR	0	0.066	0.017	25.261	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	184	SER	0	-0.072	-0.049	27.421	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	185	TYR	0	-0.038	-0.020	29.979	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	186	TRP	0	-0.046	-0.010	21.405	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	187	LYS	1	0.976	0.982	27.569	0.020	0.020	0.000	0.000	0.000	0.000
157	A	188	ASN	0	0.028	0.012	26.881	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	189	LEU	0	0.060	0.012	22.238	0.004	0.004	0.000	0.000	0.000	0.000
159	A	190	THR	0	-0.047	-0.031	26.585	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	191	GLU	-1	-0.887	-0.939	28.889	-0.029	-0.029	0.000	0.000	0.000	0.000
161	A	192	LEU	0	0.035	0.022	22.904	0.001	0.001	0.000	0.000	0.000	0.000
162	A	193	ARG	1	0.889	0.963	27.408	0.069	0.069	0.000	0.000	0.000	0.000
163	A	194	ILE	0	-0.016	-0.015	29.106	0.000	0.000	0.000	0.000	0.000	0.000
164	A	195	ALA	0	0.036	0.027	29.026	0.002	0.002	0.000	0.000	0.000	0.000
165	A	196	LEU	0	-0.023	-0.005	25.871	0.001	0.001	0.000	0.000	0.000	0.000
166	A	197	ARG	1	0.945	0.960	29.241	0.053	0.053	0.000	0.000	0.000	0.000
167	A	198	GLY	0	0.020	0.022	32.638	0.002	0.002	0.000	0.000	0.000	0.000
168	A	199	PHE	0	0.042	-0.005	30.834	0.003	0.003	0.000	0.000	0.000	0.000
169	A	200	TYR	0	-0.005	0.004	30.849	0.002	0.002	0.000	0.000	0.000	0.000
170	A	201	GLN	0	0.002	-0.006	32.707	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	202	SER	0	0.005	0.002	35.296	0.003	0.003	0.000	0.000	0.000	0.000
172	A	203	PHE	0	0.007	-0.005	32.180	0.002	0.002	0.000	0.000	0.000	0.000
173	A	204	LYS	1	0.922	0.960	35.146	0.042	0.042	0.000	0.000	0.000	0.000
174	A	205	GLU	-1	-0.980	-0.982	36.684	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	206	TYR	0	-0.065	-0.020	36.313	0.002	0.002	0.000	0.000	0.000	0.000
176	A	207	LEU	0	-0.046	-0.002	34.264	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)