FMO DATABASE

FMODB ID: Q178Y

Calculation Name: 3KG4-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KG4

Chain ID: A

ChEMBL ID:

UniProt ID: Q65TW5

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	192
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2153683.84941
FMO2-HF: Nuclear repulsion	2077294.909887
FMO2-HF: Total energy	-76388.939522
FMO2-MP2: Total energy	-76611.129034

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:-1:ACE )

Summations of interaction energy for fragment #1(A:-1: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.
1.581	2.495	-0.005	-0.346	-0.561	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.006

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	1	LEU	0	0.047	0.013	3.849	0.893	1.612	-0.005	-0.320	-0.394
4	A	2	ALA	0	0.026	0.025	7.170	0.292	0.292	0.000	0.000	0.000
5	A	3	ASN	0	-0.059	-0.033	4.549	0.296	0.415	0.000	-0.009	-0.110
6	A	4	ARG	1	1.017	1.000	4.982	0.438	0.488	0.000	-0.005	-0.044
7	A	5	ILE	0	-0.087	-0.025	7.374	-0.109	-0.109	0.000	0.000	0.000
8	A	6	ARG	1	0.925	0.949	10.843	0.091	0.091	0.000	0.000	0.000
9	A	7	LEU	0	-0.027	0.003	13.392	-0.031	-0.031	0.000	0.000	0.000
10	A	8	HIS	0	0.062	0.036	16.806	0.027	0.027	0.000	0.000	0.000
11	A	9	ILE	0	0.003	-0.013	19.731	-0.003	-0.003	0.000	0.000	0.000
12	A	10	TRP	0	0.000	-0.014	22.141	0.002	0.002	0.000	0.000	0.000
13	A	11	GLY	0	0.023	0.007	25.551	-0.001	-0.001	0.000	0.000	0.000
14	A	12	ASP	-1	-0.871	-0.920	28.869	0.035	0.035	0.000	0.000	0.000
15	A	13	TYR	0	-0.050	-0.014	31.487	-0.001	-0.001	0.000	0.000	0.000
16	A	14	ALA	0	-0.009	0.000	27.261	0.003	0.003	0.000	0.000	0.000
17	A	15	CYS	0	-0.015	-0.015	28.991	-0.003	-0.003	0.000	0.000	0.000
18	A	16	PHE	0	0.032	0.029	24.114	0.004	0.004	0.000	0.000	0.000
19	A	17	THR	0	-0.026	-0.018	27.278	-0.002	-0.002	0.000	0.000	0.000
20	A	18	ARG	1	0.904	0.944	28.703	-0.089	-0.089	0.000	0.000	0.000
21	A	19	PRO	0	-0.006	0.007	28.128	-0.007	-0.007	0.000	0.000	0.000
22	A	20	GLU	-1	-0.795	-0.906	30.890	0.090	0.090	0.000	0.000	0.000
23	A	21	MET	0	-0.024	0.000	33.527	-0.005	-0.005	0.000	0.000	0.000
24	A	22	LYS	1	0.906	0.953	34.103	-0.079	-0.079	0.000	0.000	0.000
25	A	23	VAL	0	-0.009	0.012	37.931	-0.002	-0.002	0.000	0.000	0.000
26	A	24	GLU	-1	-0.978	-0.992	38.744	0.048	0.048	0.000	0.000	0.000
27	A	25	ARG	1	0.914	0.960	33.544	-0.064	-0.064	0.000	0.000	0.000
28	A	26	VAL	0	0.085	0.028	32.956	-0.004	-0.004	0.000	0.000	0.000
29	A	27	SER	0	-0.016	-0.018	28.591	0.006	0.006	0.000	0.000	0.000
30	A	28	TYR	0	0.005	-0.011	25.743	0.001	0.001	0.000	0.000	0.000
31	A	29	ASP	-1	-0.816	-0.903	26.211	0.084	0.084	0.000	0.000	0.000
32	A	30	VAL	0	0.006	0.005	21.516	-0.005	-0.005	0.000	0.000	0.000
33	A	31	ILE	0	-0.045	-0.012	19.376	0.001	0.001	0.000	0.000	0.000
34	A	32	THR	0	0.028	0.019	20.373	0.013	0.013	0.000	0.000	0.000
35	A	33	PRO	0	0.033	0.007	15.608	-0.006	-0.006	0.000	0.000	0.000
36	A	34	SER	0	-0.016	0.009	17.239	-0.008	-0.008	0.000	0.000	0.000
37	A	35	ALA	0	-0.008	-0.012	19.555	-0.009	-0.009	0.000	0.000	0.000
38	A	36	ALA	0	0.012	0.007	16.482	-0.014	-0.014	0.000	0.000	0.000
39	A	37	ARG	1	0.905	0.944	14.957	-0.260	-0.260	0.000	0.000	0.000
40	A	38	GLY	0	0.014	0.017	16.735	-0.015	-0.015	0.000	0.000	0.000
41	A	39	ILE	0	-0.022	-0.013	19.355	-0.018	-0.018	0.000	0.000	0.000
42	A	40	LEU	0	-0.033	-0.020	13.105	-0.015	-0.015	0.000	0.000	0.000
43	A	41	SER	0	-0.022	-0.032	17.219	-0.015	-0.015	0.000	0.000	0.000
44	A	42	ALA	0	-0.008	0.014	18.720	-0.015	-0.015	0.000	0.000	0.000
45	A	43	ILE	0	-0.009	0.009	18.969	-0.016	-0.016	0.000	0.000	0.000
46	A	44	HIS	0	-0.055	-0.056	15.885	-0.020	-0.020	0.000	0.000	0.000
47	A	45	TRP	0	0.069	0.049	16.680	0.005	0.005	0.000	0.000	0.000
48	A	46	LYS	1	0.931	0.952	17.834	-0.064	-0.064	0.000	0.000	0.000
49	A	47	PRO	0	0.050	0.037	17.777	0.017	0.017	0.000	0.000	0.000
50	A	48	ALA	0	0.058	0.033	16.720	0.015	0.015	0.000	0.000	0.000
51	A	49	ILE	0	-0.043	-0.011	12.783	0.015	0.015	0.000	0.000	0.000
52	A	50	ASN	0	0.025	0.008	12.563	-0.043	-0.043	0.000	0.000	0.000
53	A	51	TRP	0	-0.035	-0.026	10.425	0.058	0.058	0.000	0.000	0.000
54	A	52	VAL	0	-0.010	-0.019	8.220	-0.028	-0.028	0.000	0.000	0.000
55	A	53	ILE	0	-0.017	-0.014	9.271	0.062	0.062	0.000	0.000	0.000
56	A	54	ASP	-1	-0.793	-0.872	6.756	1.613	1.613	0.000	0.000	0.000
57	A	55	LYS	1	0.922	0.964	8.818	-0.305	-0.305	0.000	0.000	0.000
58	A	56	ILE	0	-0.020	-0.006	11.873	-0.026	-0.026	0.000	0.000	0.000
59	A	57	TYR	0	-0.050	-0.033	11.748	-0.021	-0.021	0.000	0.000	0.000
60	A	58	VAL	0	0.019	-0.007	17.391	-0.007	-0.007	0.000	0.000	0.000
61	A	59	LEU	0	0.011	0.011	20.139	-0.008	-0.008	0.000	0.000	0.000
62	A	60	LYS	1	0.932	0.977	23.307	-0.047	-0.047	0.000	0.000	0.000
63	A	61	PRO	0	0.005	0.006	26.694	0.006	0.006	0.000	0.000	0.000
64	A	62	ILE	0	-0.037	-0.008	25.517	0.001	0.001	0.000	0.000	0.000
65	A	63	ARG	1	0.884	0.943	29.317	-0.046	-0.046	0.000	0.000	0.000
66	A	64	PHE	0	0.007	-0.002	30.356	0.001	0.001	0.000	0.000	0.000
67	A	65	GLU	-1	-0.834	-0.921	34.563	0.033	0.033	0.000	0.000	0.000
68	A	66	SER	0	-0.015	0.002	37.082	0.002	0.002	0.000	0.000	0.000
69	A	67	VAL	0	0.042	0.024	37.248	-0.003	-0.003	0.000	0.000	0.000
70	A	68	ARG	1	0.906	0.931	40.251	-0.029	-0.029	0.000	0.000	0.000
71	A	69	ARG	1	0.946	0.965	37.803	-0.052	-0.052	0.000	0.000	0.000
72	A	70	ASN	0	-0.003	-0.001	40.783	-0.003	-0.003	0.000	0.000	0.000
73	A	71	NME	0	0.042	0.032	41.123	0.002	0.002	0.000	0.000	0.000
74	A	103	ACE	0	0.058	0.025	47.536	0.000	0.000	0.000	0.000	0.000
75	A	104	ARG	1	0.876	0.921	41.799	-0.039	-0.039	0.000	0.000	0.000
76	A	105	ALA	0	0.051	0.043	41.538	-0.001	-0.001	0.000	0.000	0.000
77	A	106	ALA	0	-0.016	-0.002	36.035	0.002	0.002	0.000	0.000	0.000
78	A	107	THR	0	0.013	0.020	35.120	-0.004	-0.004	0.000	0.000	0.000
79	A	108	VAL	0	-0.047	-0.025	32.741	0.006	0.006	0.000	0.000	0.000
80	A	109	LEU	0	0.016	0.010	27.042	-0.003	-0.003	0.000	0.000	0.000
81	A	110	LYS	1	0.844	0.914	31.220	-0.039	-0.039	0.000	0.000	0.000
82	A	111	ASP	-1	-0.912	-0.976	30.978	0.038	0.038	0.000	0.000	0.000
83	A	112	VAL	0	-0.018	0.007	25.727	0.002	0.002	0.000	0.000	0.000
84	A	113	ALA	0	-0.006	-0.040	24.047	-0.006	-0.006	0.000	0.000	0.000
85	A	114	TYR	0	0.008	-0.006	19.273	0.006	0.006	0.000	0.000	0.000
86	A	115	VAL	0	0.020	0.026	14.699	-0.013	-0.013	0.000	0.000	0.000
87	A	116	ILE	0	-0.017	0.003	13.615	0.028	0.028	0.000	0.000	0.000
88	A	117	GLU	-1	-0.790	-0.892	8.499	0.153	0.153	0.000	0.000	0.000
89	A	118	ALA	0	0.034	0.030	9.090	0.088	0.088	0.000	0.000	0.000
90	A	119	HIS	1	0.823	0.898	5.204	-1.807	-1.781	0.000	-0.012	-0.013
91	A	120	ALA	0	0.002	0.005	7.056	-0.010	-0.010	0.000	0.000	0.000
92	A	121	VAL	0	-0.009	0.002	7.220	0.102	0.102	0.000	0.000	0.000
93	A	122	MET	0	0.012	0.009	9.253	-0.080	-0.080	0.000	0.000	0.000
94	A	123	THR	0	-0.029	-0.022	12.305	0.029	0.029	0.000	0.000	0.000
95	A	124	SER	0	0.035	-0.002	15.387	-0.019	-0.019	0.000	0.000	0.000
96	A	125	LYS	1	0.869	0.944	18.235	-0.152	-0.152	0.000	0.000	0.000
97	A	126	ALA	0	-0.037	-0.003	16.189	-0.009	-0.009	0.000	0.000	0.000
98	A	127	GLY	0	0.020	0.003	18.189	-0.005	-0.005	0.000	0.000	0.000
99	A	128	VAL	0	0.005	0.002	17.950	0.000	0.000	0.000	0.000	0.000
100	A	129	ASP	-1	-0.864	-0.924	17.516	-0.034	-0.034	0.000	0.000	0.000
101	A	130	GLU	-1	-0.916	-0.929	15.653	-0.001	-0.001	0.000	0.000	0.000
102	A	131	ASN	0	0.039	-0.004	11.494	0.043	0.043	0.000	0.000	0.000
103	A	132	THR	0	0.045	-0.004	7.888	-0.007	-0.007	0.000	0.000	0.000
104	A	133	THR	0	0.010	0.025	10.856	0.016	0.016	0.000	0.000	0.000
105	A	134	LYS	1	0.922	0.945	12.470	0.029	0.029	0.000	0.000	0.000
106	A	135	HIS	0	-0.034	-0.017	13.069	0.014	0.014	0.000	0.000	0.000
107	A	136	ILE	0	0.013	0.017	9.037	0.028	0.028	0.000	0.000	0.000
108	A	137	GLU	-1	-0.848	-0.924	12.608	-0.096	-0.096	0.000	0.000	0.000
109	A	138	MET	0	-0.068	-0.030	15.720	0.016	0.016	0.000	0.000	0.000
110	A	139	PHE	0	-0.003	-0.006	14.625	0.009	0.009	0.000	0.000	0.000
111	A	140	LYS	1	1.006	1.001	12.387	0.165	0.165	0.000	0.000	0.000
112	A	141	ARG	1	0.913	0.964	17.098	0.063	0.063	0.000	0.000	0.000
113	A	142	ARG	1	0.875	0.933	20.359	-0.023	-0.023	0.000	0.000	0.000
114	A	143	ALA	0	0.060	0.029	18.796	0.003	0.003	0.000	0.000	0.000
115	A	144	LEU	0	0.026	0.009	20.084	0.004	0.004	0.000	0.000	0.000
116	A	145	LYS	1	0.836	0.933	22.345	0.017	0.017	0.000	0.000	0.000
117	A	146	GLY	0	0.038	0.027	24.366	0.002	0.002	0.000	0.000	0.000
118	A	147	GLN	0	-0.056	-0.012	24.615	0.007	0.007	0.000	0.000	0.000
119	A	148	CYS	0	-0.029	-0.028	23.676	0.005	0.005	0.000	0.000	0.000
120	A	149	PHE	0	-0.064	-0.026	23.973	-0.006	-0.006	0.000	0.000	0.000
121	A	150	GLN	0	0.010	0.005	24.829	0.004	0.004	0.000	0.000	0.000
122	A	151	GLN	0	-0.010	-0.004	25.603	-0.001	-0.001	0.000	0.000	0.000
123	A	152	PRO	0	0.011	0.023	22.932	0.006	0.006	0.000	0.000	0.000
124	A	153	CYS	0	-0.050	-0.023	25.006	-0.007	-0.007	0.000	0.000	0.000
125	A	154	MET	0	0.040	0.022	24.200	0.015	0.015	0.000	0.000	0.000
126	A	155	GLY	0	0.007	0.001	25.705	-0.002	-0.002	0.000	0.000	0.000
127	A	156	VAL	0	-0.052	-0.019	26.817	0.000	0.000	0.000	0.000	0.000
128	A	157	ARG	1	0.938	0.965	28.514	-0.060	-0.060	0.000	0.000	0.000
129	A	158	GLU	-1	-0.918	-0.966	31.420	0.054	0.054	0.000	0.000	0.000
130	A	159	PHE	0	-0.011	0.003	30.349	-0.004	-0.004	0.000	0.000	0.000
131	A	160	PRO	0	-0.008	0.002	29.054	0.007	0.007	0.000	0.000	0.000
132	A	161	ALA	0	-0.007	-0.009	24.177	0.000	0.000	0.000	0.000	0.000
133	A	162	HIS	0	0.025	0.015	25.982	-0.003	-0.003	0.000	0.000	0.000
134	A	163	PHE	0	-0.005	-0.026	21.321	0.010	0.010	0.000	0.000	0.000
135	A	164	ALA	0	0.008	0.012	21.562	-0.008	-0.008	0.000	0.000	0.000
136	A	165	LEU	0	-0.044	-0.023	15.295	0.013	0.013	0.000	0.000	0.000
137	A	166	ILE	0	-0.023	-0.001	15.972	0.001	0.001	0.000	0.000	0.000
138	A	167	ASP	-1	-0.896	-0.970	15.349	-0.141	-0.141	0.000	0.000	0.000
139	A	168	ASP	-1	-1.024	-1.021	12.651	-0.347	-0.347	0.000	0.000	0.000
140	A	169	ASN	0	-0.028	-0.011	15.035	-0.016	-0.016	0.000	0.000	0.000
141	A	170	ASP	-1	-0.871	-0.911	17.854	-0.053	-0.053	0.000	0.000	0.000
142	A	171	PRO	0	-0.048	-0.028	17.657	-0.008	-0.008	0.000	0.000	0.000
143	A	172	LEU	0	-0.029	-0.021	14.504	0.009	0.009	0.000	0.000	0.000
144	A	173	PRO	0	-0.008	-0.005	18.531	-0.004	-0.004	0.000	0.000	0.000
145	A	174	LEU	0	0.012	0.016	20.994	0.005	0.005	0.000	0.000	0.000
146	A	175	SER	0	0.025	-0.004	22.461	0.007	0.007	0.000	0.000	0.000
147	A	176	GLN	0	-0.090	-0.054	23.881	-0.005	-0.005	0.000	0.000	0.000
148	A	177	LEU	0	-0.026	0.001	23.281	0.000	0.000	0.000	0.000	0.000
149	A	178	SER	0	0.048	0.016	27.155	-0.005	-0.005	0.000	0.000	0.000
150	A	179	GLU	-1	-0.844	-0.922	28.205	0.037	0.037	0.000	0.000	0.000
151	A	180	SER	0	-0.038	-0.033	28.110	0.004	0.004	0.000	0.000	0.000
152	A	181	GLU	-1	-0.944	-0.961	27.070	0.062	0.062	0.000	0.000	0.000
153	A	182	PHE	0	0.003	0.013	21.898	0.010	0.010	0.000	0.000	0.000
154	A	183	ASN	0	0.002	0.004	22.698	0.018	0.018	0.000	0.000	0.000
155	A	184	ARG	1	0.932	0.967	23.627	-0.087	-0.087	0.000	0.000	0.000
156	A	185	ASP	-1	-0.741	-0.825	23.628	0.133	0.133	0.000	0.000	0.000
157	A	186	LEU	0	-0.019	-0.026	21.744	-0.009	-0.009	0.000	0.000	0.000
158	A	187	GLY	0	0.004	0.014	24.898	-0.004	-0.004	0.000	0.000	0.000
159	A	188	TRP	0	-0.037	-0.031	22.247	0.016	0.016	0.000	0.000	0.000
160	A	189	MET	0	-0.030	-0.013	21.906	-0.013	-0.013	0.000	0.000	0.000
161	A	190	LEU	0	-0.007	-0.001	22.228	0.013	0.013	0.000	0.000	0.000
162	A	191	HIS	0	-0.024	-0.025	14.264	-0.039	-0.039	0.000	0.000	0.000
163	A	192	ASP	-1	-0.751	-0.905	17.729	0.244	0.244	0.000	0.000	0.000
164	A	193	ILE	0	-0.048	-0.016	20.124	-0.010	-0.010	0.000	0.000	0.000
165	A	194	ASP	-1	-0.899	-0.933	20.592	0.219	0.219	0.000	0.000	0.000
166	A	195	PHE	0	-0.020	-0.038	23.015	-0.014	-0.014	0.000	0.000	0.000
167	A	196	GLU	-1	-0.928	-0.958	23.099	0.133	0.133	0.000	0.000	0.000
168	A	197	HIS	0	-0.020	-0.004	23.578	-0.012	-0.012	0.000	0.000	0.000
169	A	198	GLY	0	-0.012	-0.007	28.297	-0.004	-0.004	0.000	0.000	0.000
170	A	199	ASN	0	-0.044	-0.040	27.994	0.008	0.008	0.000	0.000	0.000
171	A	200	THR	0	0.011	0.013	25.339	-0.009	-0.009	0.000	0.000	0.000
172	A	201	PRO	0	-0.020	-0.008	24.330	0.014	0.014	0.000	0.000	0.000
173	A	202	HIS	0	0.062	0.058	18.323	-0.025	-0.025	0.000	0.000	0.000
174	A	203	PHE	0	-0.017	-0.012	21.672	0.004	0.004	0.000	0.000	0.000
175	A	204	PHE	0	0.008	-0.012	17.089	0.020	0.020	0.000	0.000	0.000
176	A	205	ARG	1	0.786	0.870	19.960	-0.152	-0.152	0.000	0.000	0.000
177	A	206	ALA	0	-0.015	0.008	19.278	0.021	0.021	0.000	0.000	0.000
178	A	207	GLU	-1	-0.900	-0.965	18.956	0.120	0.120	0.000	0.000	0.000
179	A	208	LEU	0	-0.058	-0.012	18.642	0.019	0.019	0.000	0.000	0.000
180	A	209	LYS	1	0.997	0.977	17.308	-0.163	-0.163	0.000	0.000	0.000
181	A	210	ASN	0	-0.024	-0.030	18.365	-0.001	-0.001	0.000	0.000	0.000
182	A	211	GLY	0	0.043	0.021	19.347	-0.004	-0.004	0.000	0.000	0.000
183	A	212	VAL	0	-0.046	-0.025	13.664	0.003	0.003	0.000	0.000	0.000
184	A	213	ILE	0	-0.008	0.016	16.201	-0.001	-0.001	0.000	0.000	0.000
185	A	214	ASP	-1	-0.886	-0.951	10.848	0.400	0.400	0.000	0.000	0.000
186	A	215	VAL	0	-0.046	-0.023	11.856	-0.051	-0.051	0.000	0.000	0.000
187	A	216	PRO	0	-0.015	0.009	11.142	0.120	0.120	0.000	0.000	0.000
188	A	217	PRO	0	0.018	-0.020	9.715	-0.005	-0.005	0.000	0.000	0.000
189	A	218	PHE	0	-0.035	-0.003	11.927	-0.065	-0.065	0.000	0.000	0.000
190	A	219	TYR	0	-0.008	-0.001	13.905	-0.042	-0.042	0.000	0.000	0.000
191	A	220	ALA	0	0.001	0.005	15.323	0.027	0.027	0.000	0.000	0.000
192	A	221	NME	0	0.003	0.009	16.064	0.002	0.002	0.000	0.000	0.000

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