FMO DATABASE

FMODB ID: 9GNM2

Calculation Name: 3QC1-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QC1

Chain ID: A

ChEMBL ID:

UniProt ID: Q61249

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	193
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2066992.060108
FMO2-HF: Nuclear repulsion	1989651.743694
FMO2-HF: Total energy	-77340.316414
FMO2-MP2: Total energy	-77566.724336

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:9:ACE )

Summations of interaction energy for fragment #1(A:9:ACE )

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.
1.653	2.448	-0.005	-0.32	-0.471	0

Interaction energy analysis for fragmet #1(A:9:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.004

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].
3	A	11	PRO	0	0.042	0.024	3.825	1.133	1.928	-0.005	-0.320	-0.471
4	A	12	ARG	1	0.979	0.999	6.529	0.507	0.507	0.000	0.000	0.000
5	A	13	LEU	0	0.087	0.051	8.874	0.105	0.105	0.000	0.000	0.000
6	A	14	PRO	0	-0.063	-0.033	11.243	0.036	0.036	0.000	0.000	0.000
7	A	15	GLU	-1	-0.872	-0.939	6.419	-0.208	-0.208	0.000	0.000	0.000
8	A	16	LEU	0	-0.021	-0.002	10.231	0.026	0.026	0.000	0.000	0.000
9	A	17	PHE	0	0.019	0.003	12.219	0.035	0.035	0.000	0.000	0.000
10	A	18	GLU	-1	-0.823	-0.927	13.653	0.020	0.020	0.000	0.000	0.000
11	A	19	THR	0	-0.071	-0.031	11.441	0.038	0.038	0.000	0.000	0.000
12	A	20	SER	0	0.007	0.001	14.103	0.009	0.009	0.000	0.000	0.000
13	A	21	LYS	1	0.869	0.944	16.821	0.012	0.012	0.000	0.000	0.000
14	A	22	LYS	1	0.970	0.976	14.907	-0.080	-0.080	0.000	0.000	0.000
15	A	23	LEU	0	-0.023	-0.010	15.833	0.004	0.004	0.000	0.000	0.000
16	A	24	LEU	0	-0.005	0.000	19.192	0.001	0.001	0.000	0.000	0.000
17	A	25	GLU	-1	-0.848	-0.927	22.160	0.017	0.017	0.000	0.000	0.000
18	A	26	ASP	-1	-0.874	-0.932	20.077	0.037	0.037	0.000	0.000	0.000
19	A	27	VAL	0	-0.055	-0.037	22.866	0.001	0.001	0.000	0.000	0.000
20	A	28	GLU	-1	-0.987	-1.011	25.241	-0.016	-0.016	0.000	0.000	0.000
21	A	29	VAL	0	-0.054	-0.011	26.066	0.001	0.001	0.000	0.000	0.000
22	A	30	ALA	0	-0.053	-0.013	26.600	0.003	0.003	0.000	0.000	0.000
23	A	31	THR	0	-0.015	-0.006	28.533	-0.002	-0.002	0.000	0.000	0.000
24	A	32	GLU	-1	-0.939	-0.964	27.867	0.012	0.012	0.000	0.000	0.000
25	A	33	PRO	0	0.041	0.013	31.845	-0.003	-0.003	0.000	0.000	0.000
26	A	34	THR	0	0.084	0.047	29.846	0.000	0.000	0.000	0.000	0.000
27	A	35	GLY	0	-0.007	0.004	29.319	-0.004	-0.004	0.000	0.000	0.000
28	A	36	SER	0	-0.048	-0.044	28.550	0.000	0.000	0.000	0.000	0.000
29	A	37	ARG	1	0.898	0.940	23.916	0.026	0.026	0.000	0.000	0.000
30	A	38	THR	0	0.030	0.018	23.501	-0.006	-0.006	0.000	0.000	0.000
31	A	39	ILE	0	0.054	0.035	22.950	-0.004	-0.004	0.000	0.000	0.000
32	A	40	GLN	0	0.006	-0.020	23.904	-0.011	-0.011	0.000	0.000	0.000
33	A	41	ASP	-1	-0.850	-0.902	20.354	-0.041	-0.041	0.000	0.000	0.000
34	A	42	LYS	1	0.845	0.912	19.249	-0.034	-0.034	0.000	0.000	0.000
35	A	43	VAL	0	0.000	0.010	19.785	-0.011	-0.011	0.000	0.000	0.000
36	A	44	SER	0	-0.013	-0.026	20.965	-0.012	-0.012	0.000	0.000	0.000
37	A	45	LYS	1	0.957	0.990	11.835	0.049	0.049	0.000	0.000	0.000
38	A	46	GLY	0	0.022	0.004	16.604	-0.025	-0.025	0.000	0.000	0.000
39	A	47	LEU	0	-0.007	-0.006	18.262	-0.014	-0.014	0.000	0.000	0.000
40	A	48	GLU	-1	-0.934	-0.954	15.039	-0.263	-0.263	0.000	0.000	0.000
41	A	49	LEU	0	-0.039	-0.035	12.075	-0.037	-0.037	0.000	0.000	0.000
42	A	50	LEU	0	-0.001	0.001	14.981	-0.024	-0.024	0.000	0.000	0.000
43	A	51	GLU	-1	-0.941	-0.945	17.864	-0.184	-0.184	0.000	0.000	0.000
44	A	52	LYS	1	0.928	0.972	11.483	0.566	0.566	0.000	0.000	0.000
45	A	53	ALA	0	0.001	-0.019	15.184	-0.018	-0.018	0.000	0.000	0.000
46	A	54	ALA	0	0.034	0.014	15.956	0.004	0.004	0.000	0.000	0.000
47	A	55	GLY	0	0.018	0.005	18.425	0.007	0.007	0.000	0.000	0.000
48	A	56	MET	0	-0.089	-0.059	10.891	-0.001	-0.001	0.000	0.000	0.000
49	A	57	LEU	0	-0.017	-0.013	17.054	0.015	0.015	0.000	0.000	0.000
50	A	58	SER	0	-0.024	0.000	19.733	0.022	0.022	0.000	0.000	0.000
51	A	59	GLN	0	-0.069	-0.025	18.340	0.005	0.005	0.000	0.000	0.000
52	A	60	LEU	0	-0.093	-0.047	16.436	0.007	0.007	0.000	0.000	0.000
53	A	61	ASP	-1	-0.865	-0.925	20.511	-0.088	-0.088	0.000	0.000	0.000
54	A	62	LEU	0	-0.022	-0.024	19.859	0.006	0.006	0.000	0.000	0.000
55	A	63	PHE	0	-0.038	-0.033	23.224	0.008	0.008	0.000	0.000	0.000
56	A	64	SER	0	-0.009	0.030	27.460	0.007	0.007	0.000	0.000	0.000
57	A	65	ARG	1	0.886	0.939	29.275	0.050	0.050	0.000	0.000	0.000
58	A	66	ASN	0	-0.011	0.023	32.227	-0.001	-0.001	0.000	0.000	0.000
59	A	67	GLU	-1	-0.970	-1.012	33.779	-0.037	-0.037	0.000	0.000	0.000
60	A	68	ASP	-1	-0.889	-0.948	32.358	-0.044	-0.044	0.000	0.000	0.000
61	A	69	LEU	0	-0.019	-0.022	30.604	0.002	0.002	0.000	0.000	0.000
62	A	70	GLU	-1	-0.930	-0.993	30.837	-0.019	-0.019	0.000	0.000	0.000
63	A	71	GLU	-1	-0.940	-0.966	31.063	-0.026	-0.026	0.000	0.000	0.000
64	A	72	ILE	0	-0.044	0.029	25.469	-0.005	-0.005	0.000	0.000	0.000
65	A	73	ALA	0	0.044	0.032	23.027	0.009	0.009	0.000	0.000	0.000
66	A	74	SER	0	0.043	-0.031	24.471	-0.005	-0.005	0.000	0.000	0.000
67	A	75	THR	0	-0.050	-0.033	19.269	0.008	0.008	0.000	0.000	0.000
68	A	76	ASP	-1	-0.887	-0.948	20.316	-0.085	-0.085	0.000	0.000	0.000
69	A	77	LEU	0	-0.004	0.004	21.834	-0.006	-0.006	0.000	0.000	0.000
70	A	78	LYS	1	0.870	0.943	16.274	0.025	0.025	0.000	0.000	0.000
71	A	79	TYR	0	0.008	-0.021	15.152	-0.005	-0.005	0.000	0.000	0.000
72	A	80	LEU	0	0.050	0.037	21.260	-0.007	-0.007	0.000	0.000	0.000
73	A	81	MET	0	-0.078	-0.015	23.722	0.004	0.004	0.000	0.000	0.000
74	A	82	VAL	0	-0.013	0.003	19.617	0.002	0.002	0.000	0.000	0.000
75	A	83	PRO	0	0.052	0.036	22.395	0.000	0.000	0.000	0.000	0.000
76	A	84	ALA	0	0.035	0.022	25.380	0.004	0.004	0.000	0.000	0.000
77	A	85	LEU	0	-0.026	-0.007	20.489	0.005	0.005	0.000	0.000	0.000
78	A	86	GLN	0	0.030	0.007	21.863	0.005	0.005	0.000	0.000	0.000
79	A	87	GLY	0	0.023	0.038	24.190	0.001	0.001	0.000	0.000	0.000
80	A	88	ALA	0	0.015	0.000	26.206	0.003	0.003	0.000	0.000	0.000
81	A	89	LEU	0	-0.018	-0.012	20.917	0.005	0.005	0.000	0.000	0.000
82	A	90	THR	0	-0.027	-0.025	25.333	-0.001	-0.001	0.000	0.000	0.000
83	A	91	MET	0	-0.060	-0.021	27.373	0.002	0.002	0.000	0.000	0.000
84	A	92	LYS	1	0.909	0.961	26.844	0.022	0.022	0.000	0.000	0.000
85	A	93	GLN	0	-0.028	-0.003	26.369	0.003	0.003	0.000	0.000	0.000
86	A	94	VAL	0	-0.039	-0.013	28.702	0.004	0.004	0.000	0.000	0.000
87	A	95	ASN	0	0.035	-0.005	30.996	0.003	0.003	0.000	0.000	0.000
88	A	96	PRO	0	0.058	0.035	33.049	-0.002	-0.002	0.000	0.000	0.000
89	A	97	SER	0	-0.047	-0.029	35.879	-0.001	-0.001	0.000	0.000	0.000
90	A	98	LYS	1	0.908	0.959	32.673	0.047	0.047	0.000	0.000	0.000
91	A	99	ARG	1	0.888	0.935	33.903	0.028	0.028	0.000	0.000	0.000
92	A	100	LEU	0	0.046	0.010	35.338	-0.001	-0.001	0.000	0.000	0.000
93	A	101	ASP	-1	-0.872	-0.932	31.499	-0.067	-0.067	0.000	0.000	0.000
94	A	102	HIS	0	0.027	0.015	30.284	0.000	0.000	0.000	0.000	0.000
95	A	103	LEU	0	0.016	0.027	32.028	-0.002	-0.002	0.000	0.000	0.000
96	A	104	GLN	0	-0.066	-0.045	34.329	0.000	0.000	0.000	0.000	0.000
97	A	105	ARG	1	0.851	0.919	28.539	0.067	0.067	0.000	0.000	0.000
98	A	106	ALA	0	0.011	-0.001	29.869	-0.003	-0.003	0.000	0.000	0.000
99	A	107	ARG	1	0.817	0.890	30.916	0.041	0.041	0.000	0.000	0.000
100	A	108	GLU	-1	-0.877	-0.939	31.042	-0.070	-0.070	0.000	0.000	0.000
101	A	109	HIS	0	0.028	0.026	25.387	-0.001	-0.001	0.000	0.000	0.000
102	A	110	PHE	0	0.057	0.019	29.147	0.000	0.000	0.000	0.000	0.000
103	A	111	VAL	0	-0.024	-0.006	31.429	0.003	0.003	0.000	0.000	0.000
104	A	112	HIS	0	0.021	0.019	26.009	0.005	0.005	0.000	0.000	0.000
105	A	113	PHE	0	0.011	-0.010	27.559	0.000	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.001	-0.001	29.673	0.002	0.002	0.000	0.000	0.000
107	A	115	THR	0	-0.081	-0.047	32.625	0.002	0.002	0.000	0.000	0.000
108	A	116	GLN	0	-0.024	-0.026	28.377	-0.005	-0.005	0.000	0.000	0.000
109	A	119	CYS	0	-0.091	-0.025	29.703	0.006	0.006	0.000	0.000	0.000
110	A	118	HIS	0	0.036	0.020	29.708	0.002	0.002	0.000	0.000	0.000
111	A	120	TYR	0	-0.010	-0.010	34.067	0.003	0.003	0.000	0.000	0.000
112	A	121	HIS	0	-0.029	-0.013	36.599	0.001	0.001	0.000	0.000	0.000
113	A	122	NME	0	-0.009	0.004	35.388	0.002	0.002	0.000	0.000	0.000
114	A	144	ACE	0	0.033	0.008	75.611	0.000	0.000	0.000	0.000	0.000
115	A	145	ALA	0	0.007	-0.014	70.822	0.000	0.000	0.000	0.000	0.000
116	A	146	TYR	0	0.030	0.013	68.455	0.000	0.000	0.000	0.000	0.000
117	A	147	PRO	0	0.055	0.045	66.694	0.000	0.000	0.000	0.000	0.000
118	A	148	ASN	0	0.043	0.008	65.028	0.000	0.000	0.000	0.000	0.000
119	A	149	LEU	0	0.063	0.027	63.961	0.000	0.000	0.000	0.000	0.000
120	A	150	VAL	0	0.018	0.025	62.003	0.000	0.000	0.000	0.000	0.000
121	A	151	ALA	0	0.037	0.026	60.523	0.000	0.000	0.000	0.000	0.000
122	A	152	MET	0	-0.033	-0.018	59.260	0.000	0.000	0.000	0.000	0.000
123	A	153	ALA	0	-0.024	-0.012	58.641	0.000	0.000	0.000	0.000	0.000
124	A	154	SER	0	0.017	-0.011	56.867	0.000	0.000	0.000	0.000	0.000
125	A	155	GLN	0	-0.014	-0.021	55.095	0.000	0.000	0.000	0.000	0.000
126	A	156	ARG	1	0.879	0.953	54.244	0.000	0.000	0.000	0.000	0.000
127	A	157	GLN	0	-0.016	-0.028	52.812	0.000	0.000	0.000	0.000	0.000
128	A	158	ALA	0	0.115	0.088	50.839	0.000	0.000	0.000	0.000	0.000
129	A	159	LYS	1	0.920	0.944	48.424	0.003	0.003	0.000	0.000	0.000
130	A	160	ILE	0	-0.031	0.000	47.704	0.000	0.000	0.000	0.000	0.000
131	A	161	GLU	-1	-0.889	-0.967	46.931	0.001	0.001	0.000	0.000	0.000
132	A	162	ARG	1	0.997	1.015	43.776	0.006	0.006	0.000	0.000	0.000
133	A	163	TYR	0	-0.015	-0.010	42.500	0.000	0.000	0.000	0.000	0.000
134	A	164	LYS	1	0.932	0.974	42.064	-0.003	-0.003	0.000	0.000	0.000
135	A	165	GLN	0	0.050	0.032	40.901	0.001	0.001	0.000	0.000	0.000
136	A	166	LYS	1	0.949	0.993	36.552	0.003	0.003	0.000	0.000	0.000
137	A	167	LYS	1	0.975	0.980	37.270	-0.009	-0.009	0.000	0.000	0.000
138	A	168	GLU	-1	-0.903	-0.971	37.324	0.011	0.011	0.000	0.000	0.000
139	A	169	VAL	0	-0.030	-0.013	33.847	0.002	0.002	0.000	0.000	0.000
140	A	170	GLU	-1	-0.901	-0.971	32.810	0.003	0.003	0.000	0.000	0.000
141	A	171	HIS	0	0.012	0.018	32.503	0.003	0.003	0.000	0.000	0.000
142	A	172	ARG	1	0.844	0.907	33.298	-0.007	-0.007	0.000	0.000	0.000
143	A	173	LEU	0	0.016	0.001	28.617	0.003	0.003	0.000	0.000	0.000
144	A	174	SER	0	-0.061	-0.030	28.339	0.003	0.003	0.000	0.000	0.000
145	A	175	ALA	0	-0.036	-0.017	28.926	0.006	0.006	0.000	0.000	0.000
146	A	176	LEU	0	0.008	-0.005	27.845	0.004	0.004	0.000	0.000	0.000
147	A	177	LYS	1	0.875	0.968	21.980	-0.029	-0.029	0.000	0.000	0.000
148	A	178	SER	0	0.025	0.003	22.925	0.005	0.005	0.000	0.000	0.000
149	A	179	ALA	0	0.041	0.021	22.368	0.007	0.007	0.000	0.000	0.000
150	A	180	VAL	0	-0.005	-0.003	22.417	0.003	0.003	0.000	0.000	0.000
151	A	181	GLU	-1	-0.922	-0.972	18.760	0.048	0.048	0.000	0.000	0.000
152	A	182	SER	0	-0.066	-0.025	18.023	0.019	0.019	0.000	0.000	0.000
153	A	183	GLY	0	-0.035	-0.002	19.064	0.012	0.012	0.000	0.000	0.000
154	A	184	GLN	0	-0.056	-0.046	20.423	-0.002	-0.002	0.000	0.000	0.000
155	A	185	ALA	0	-0.043	0.000	23.716	-0.004	-0.004	0.000	0.000	0.000
156	A	186	ASP	-1	-0.769	-0.848	25.477	0.022	0.022	0.000	0.000	0.000
157	A	187	ASP	-1	-0.808	-0.915	26.650	-0.003	-0.003	0.000	0.000	0.000
158	A	188	GLU	-1	-0.893	-0.940	27.920	0.007	0.007	0.000	0.000	0.000
159	A	189	ARG	1	0.811	0.862	28.883	-0.020	-0.020	0.000	0.000	0.000
160	A	190	VAL	0	-0.021	0.004	23.721	-0.002	-0.002	0.000	0.000	0.000
161	A	191	ARG	1	0.902	0.940	26.591	0.016	0.016	0.000	0.000	0.000
162	A	192	GLU	-1	-0.843	-0.911	28.583	0.005	0.005	0.000	0.000	0.000
163	A	193	TYR	0	-0.042	-0.034	23.639	-0.001	-0.001	0.000	0.000	0.000
164	A	194	HIS	0	0.033	0.003	21.939	-0.006	-0.006	0.000	0.000	0.000
165	A	195	LEU	0	0.031	0.027	27.025	-0.005	-0.005	0.000	0.000	0.000
166	A	196	LEU	0	-0.047	-0.016	30.485	-0.001	-0.001	0.000	0.000	0.000
167	A	197	HIS	0	-0.019	-0.029	25.926	-0.002	-0.002	0.000	0.000	0.000
168	A	198	LEU	0	0.052	0.017	27.297	-0.002	-0.002	0.000	0.000	0.000
169	A	199	ARG	1	0.940	0.977	29.920	0.009	0.009	0.000	0.000	0.000
170	A	200	ARG	1	0.864	0.961	29.875	0.001	0.001	0.000	0.000	0.000
171	A	201	TRP	0	0.081	0.011	25.917	-0.001	-0.001	0.000	0.000	0.000
172	A	202	ILE	0	-0.003	0.019	31.000	-0.003	-0.003	0.000	0.000	0.000
173	A	203	ALA	0	-0.028	-0.015	34.116	-0.001	-0.001	0.000	0.000	0.000
174	A	204	VAL	0	0.044	0.028	31.221	-0.001	-0.001	0.000	0.000	0.000
175	A	205	SER	0	0.013	-0.014	31.648	-0.003	-0.003	0.000	0.000	0.000
176	A	206	LEU	0	-0.055	-0.020	33.744	-0.001	-0.001	0.000	0.000	0.000
177	A	207	GLU	-1	-0.958	-0.977	37.115	-0.015	-0.015	0.000	0.000	0.000
178	A	208	GLU	-1	-0.855	-0.933	32.666	-0.028	-0.028	0.000	0.000	0.000
179	A	209	LEU	0	-0.076	-0.035	35.187	-0.001	-0.001	0.000	0.000	0.000
180	A	210	GLU	-1	-0.966	-0.971	37.413	-0.019	-0.019	0.000	0.000	0.000
181	A	211	SER	0	0.000	-0.013	38.028	0.001	0.001	0.000	0.000	0.000
182	A	212	ILE	0	-0.018	-0.018	33.785	0.000	0.000	0.000	0.000	0.000
183	A	213	ASP	-1	-0.801	-0.892	38.310	-0.035	-0.035	0.000	0.000	0.000
184	A	214	GLN	0	-0.070	-0.033	41.320	0.001	0.001	0.000	0.000	0.000
185	A	215	GLU	-1	-0.796	-0.869	38.954	-0.027	-0.027	0.000	0.000	0.000
186	A	216	ILE	0	-0.009	-0.017	37.495	-0.001	-0.001	0.000	0.000	0.000
187	A	217	LYS	1	0.893	0.944	41.460	0.025	0.025	0.000	0.000	0.000
188	A	218	ILE	0	0.050	0.029	44.968	0.000	0.000	0.000	0.000	0.000
189	A	219	LEU	0	-0.017	0.003	39.932	0.000	0.000	0.000	0.000	0.000
190	A	220	LYS	1	0.852	0.925	41.635	0.037	0.037	0.000	0.000	0.000
191	A	221	GLU	-1	-0.924	-0.960	45.387	-0.021	-0.021	0.000	0.000	0.000
192	A	222	LYS	1	0.825	0.920	45.747	0.032	0.032	0.000	0.000	0.000
193	A	223	NME	0	0.043	0.035	49.770	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ACE )