FMO DATABASE

FMODB ID: QV22Y

Calculation Name: 1NG2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NG2

Chain ID: A

ChEMBL ID:

UniProt ID: P14598

Base Structure: X-ray

Registration Date: 2023-09-24

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	-1601503.989037
FMO2-HF: Nuclear repulsion	1531451.099029
FMO2-HF: Total energy	-70052.890008
FMO2-MP2: Total energy	-70258.463679

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:157:ILE)

Summations of interaction energy for fragment #1(A:157: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.
-1.836	1.077	0.541	-1.521	-1.934	-0.003

Interaction energy analysis for fragmet #1(A:157:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.009

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	159	GLN	0	0.050	0.019	2.791	-1.425	1.348	0.542	-1.514	-1.802	-0.003
4	A	160	THR	0	0.006	0.011	4.493	0.512	0.652	-0.001	-0.007	-0.132	0.000
5	A	161	TYR	0	0.022	0.018	6.292	0.015	0.015	0.000	0.000	0.000	0.000
6	A	162	ARG	1	0.920	0.967	9.987	0.224	0.224	0.000	0.000	0.000	0.000
7	A	163	ALA	0	0.020	0.036	13.440	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	164	ILE	0	-0.040	-0.047	16.899	0.025	0.025	0.000	0.000	0.000	0.000
9	A	165	ALA	0	-0.009	-0.002	19.594	0.020	0.020	0.000	0.000	0.000	0.000
10	A	166	ASP	-1	-0.815	-0.882	21.329	-0.137	-0.137	0.000	0.000	0.000	0.000
11	A	167	TYR	0	-0.091	-0.068	21.469	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	168	GLU	-1	-0.905	-0.953	23.315	-0.125	-0.125	0.000	0.000	0.000	0.000
13	A	169	LYS	1	0.900	0.964	23.891	0.131	0.131	0.000	0.000	0.000	0.000
14	A	170	THR	0	-0.045	-0.053	25.437	0.017	0.017	0.000	0.000	0.000	0.000
15	A	171	SER	0	0.021	0.023	26.459	0.013	0.013	0.000	0.000	0.000	0.000
16	A	172	GLY	0	-0.030	-0.028	26.255	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	173	SER	0	-0.066	-0.038	23.861	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	174	GLU	-1	-0.731	-0.818	21.559	-0.225	-0.225	0.000	0.000	0.000	0.000
19	A	175	MET	0	-0.061	-0.029	14.844	0.025	0.025	0.000	0.000	0.000	0.000
20	A	176	ALA	0	0.006	0.009	20.341	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	177	LEU	0	-0.060	-0.035	16.451	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	178	SER	0	0.040	0.008	20.178	0.017	0.017	0.000	0.000	0.000	0.000
23	A	179	THR	0	-0.041	-0.061	19.815	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	180	GLY	0	-0.052	-0.029	17.905	0.020	0.020	0.000	0.000	0.000	0.000
25	A	181	ASP	-1	-0.811	-0.886	16.452	-0.139	-0.139	0.000	0.000	0.000	0.000
26	A	182	VAL	0	-0.074	-0.036	10.249	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	183	VAL	0	0.028	0.004	10.962	0.042	0.042	0.000	0.000	0.000	0.000
28	A	184	GLU	-1	-0.855	-0.912	6.272	-0.362	-0.362	0.000	0.000	0.000	0.000
29	A	185	VAL	0	-0.001	-0.016	7.494	0.140	0.140	0.000	0.000	0.000	0.000
30	A	186	VAL	0	-0.063	-0.032	7.735	-0.500	-0.500	0.000	0.000	0.000	0.000
31	A	187	GLU	-1	-0.891	-0.942	9.794	-0.628	-0.628	0.000	0.000	0.000	0.000
32	A	188	LYS	1	0.796	0.900	9.491	1.157	1.157	0.000	0.000	0.000	0.000
33	A	189	SER	0	0.051	0.014	13.358	0.033	0.033	0.000	0.000	0.000	0.000
34	A	190	GLU	-1	-0.955	-0.984	17.160	-0.325	-0.325	0.000	0.000	0.000	0.000
35	A	191	SER	0	-0.009	-0.004	19.965	0.032	0.032	0.000	0.000	0.000	0.000
36	A	192	GLY	0	-0.014	-0.002	19.530	0.031	0.031	0.000	0.000	0.000	0.000
37	A	193	TRP	0	-0.031	-0.013	19.002	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	194	TRP	0	0.008	-0.001	12.178	-0.090	-0.090	0.000	0.000	0.000	0.000
39	A	195	PHE	0	0.073	0.061	13.316	0.035	0.035	0.000	0.000	0.000	0.000
40	A	196	CYS	0	-0.044	-0.035	11.719	-0.196	-0.196	0.000	0.000	0.000	0.000
41	A	197	GLN	0	-0.011	0.001	8.276	0.111	0.111	0.000	0.000	0.000	0.000
42	A	198	MET	0	0.013	0.003	11.582	-0.062	-0.062	0.000	0.000	0.000	0.000
43	A	199	LYS	1	0.781	0.870	5.710	0.242	0.242	0.000	0.000	0.000	0.000
44	A	200	ALA	0	0.007	0.004	10.823	0.045	0.045	0.000	0.000	0.000	0.000
45	A	201	LYS	1	0.973	0.983	12.556	0.110	0.110	0.000	0.000	0.000	0.000
46	A	202	ARG	1	0.952	0.975	9.617	-0.337	-0.337	0.000	0.000	0.000	0.000
47	A	203	GLY	0	0.022	0.007	16.688	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	204	TRP	0	-0.005	0.002	19.565	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	205	ILE	0	0.027	0.013	22.534	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	206	PRO	0	0.007	-0.003	25.519	0.008	0.008	0.000	0.000	0.000	0.000
51	A	207	ALA	0	0.082	0.044	28.180	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	208	SER	0	0.002	-0.017	29.157	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	209	PHE	0	-0.053	-0.042	30.326	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	210	LEU	0	-0.016	0.008	25.777	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	211	GLU	-1	-0.781	-0.857	29.879	0.027	0.027	0.000	0.000	0.000	0.000
56	A	212	PRO	0	0.045	0.045	29.331	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	213	LEU	0	0.008	0.002	26.423	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	214	ASP	-1	-0.855	-0.924	30.752	0.021	0.021	0.000	0.000	0.000	0.000
59	A	215	SER	0	0.015	-0.005	33.377	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	216	PRO	0	-0.031	-0.013	34.050	0.002	0.002	0.000	0.000	0.000	0.000
61	A	217	ASP	-1	-0.866	-0.929	35.730	0.035	0.035	0.000	0.000	0.000	0.000
62	A	218	GLU	-1	-0.841	-0.912	31.051	0.075	0.075	0.000	0.000	0.000	0.000
63	A	219	THR	0	-0.038	-0.028	30.645	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	220	GLU	-1	-0.958	-0.982	27.589	0.110	0.110	0.000	0.000	0.000	0.000
65	A	221	ASP	-1	-0.795	-0.899	32.044	0.077	0.077	0.000	0.000	0.000	0.000
66	A	222	PRO	0	-0.049	-0.001	33.950	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	223	GLU	-1	-0.877	-0.963	36.438	0.050	0.050	0.000	0.000	0.000	0.000
68	A	224	PRO	0	-0.095	-0.037	40.215	0.003	0.003	0.000	0.000	0.000	0.000
69	A	225	ASN	0	-0.007	-0.001	42.796	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	226	TYR	0	0.030	-0.009	44.459	0.000	0.000	0.000	0.000	0.000	0.000
71	A	227	ALA	0	0.057	0.057	47.787	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	228	GLY	0	0.029	0.032	45.250	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	229	GLU	-1	-0.818	-0.904	39.958	0.089	0.089	0.000	0.000	0.000	0.000
74	A	230	PRO	0	0.015	0.022	44.053	0.000	0.000	0.000	0.000	0.000	0.000
75	A	231	TYR	0	-0.021	-0.040	36.779	0.006	0.006	0.000	0.000	0.000	0.000
76	A	232	VAL	0	0.006	0.005	41.786	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	233	ALA	0	0.037	0.025	41.350	0.005	0.005	0.000	0.000	0.000	0.000
78	A	234	ILE	0	-0.043	-0.012	35.783	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	235	LYS	1	0.928	0.964	36.256	-0.082	-0.082	0.000	0.000	0.000	0.000
80	A	236	ALA	0	-0.005	0.015	40.517	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	237	TYR	0	-0.114	-0.082	41.087	0.004	0.004	0.000	0.000	0.000	0.000
82	A	238	THR	0	-0.009	-0.012	43.339	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	239	ALA	0	-0.006	-0.004	44.747	0.001	0.001	0.000	0.000	0.000	0.000
84	A	240	VAL	0	-0.021	-0.017	42.571	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	241	GLU	-1	-0.842	-0.881	42.755	0.040	0.040	0.000	0.000	0.000	0.000
86	A	242	GLY	0	-0.013	-0.016	46.865	0.001	0.001	0.000	0.000	0.000	0.000
87	A	243	ASP	-1	-0.834	-0.892	45.078	0.043	0.043	0.000	0.000	0.000	0.000
88	A	244	GLU	-1	-0.750	-0.847	42.921	0.055	0.055	0.000	0.000	0.000	0.000
89	A	245	VAL	0	-0.013	0.005	45.098	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	246	SER	0	-0.006	-0.004	45.337	0.002	0.002	0.000	0.000	0.000	0.000
91	A	247	LEU	0	-0.028	-0.005	44.021	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	248	LEU	0	0.016	-0.001	45.807	0.002	0.002	0.000	0.000	0.000	0.000
93	A	249	GLU	-1	-0.910	-0.977	42.063	0.080	0.080	0.000	0.000	0.000	0.000
94	A	250	GLY	0	-0.015	-0.006	44.689	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	251	GLU	-1	-0.875	-0.930	46.434	0.051	0.051	0.000	0.000	0.000	0.000
96	A	252	ALA	0	-0.011	-0.009	46.044	0.004	0.004	0.000	0.000	0.000	0.000
97	A	253	VAL	0	-0.015	-0.007	44.126	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	254	GLU	-1	-0.801	-0.871	45.740	0.055	0.055	0.000	0.000	0.000	0.000
99	A	255	VAL	0	-0.049	-0.019	39.435	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	256	ILE	0	0.001	-0.005	42.886	0.000	0.000	0.000	0.000	0.000	0.000
101	A	257	HIS	0	0.035	0.033	39.466	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	258	LYS	1	0.830	0.907	35.820	-0.092	-0.092	0.000	0.000	0.000	0.000
103	A	259	LEU	0	-0.037	-0.009	35.219	0.005	0.005	0.000	0.000	0.000	0.000
104	A	260	LEU	0	0.081	0.028	29.521	0.006	0.006	0.000	0.000	0.000	0.000
105	A	261	ASP	-1	-0.858	-0.904	31.201	0.070	0.070	0.000	0.000	0.000	0.000
106	A	262	GLY	0	-0.014	-0.015	32.952	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	263	TRP	0	-0.079	-0.044	33.474	0.000	0.000	0.000	0.000	0.000	0.000
108	A	264	TRP	0	0.025	0.015	33.750	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	265	VAL	0	-0.014	0.003	38.865	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	266	ILE	0	-0.012	-0.013	42.321	0.003	0.003	0.000	0.000	0.000	0.000
111	A	267	ARG	1	0.761	0.827	44.717	-0.053	-0.053	0.000	0.000	0.000	0.000
112	A	268	LYS	1	0.858	0.916	48.047	-0.044	-0.044	0.000	0.000	0.000	0.000
113	A	269	ASP	-1	-0.809	-0.887	50.421	0.042	0.042	0.000	0.000	0.000	0.000
114	A	270	ASP	-1	-0.919	-0.950	53.459	0.038	0.038	0.000	0.000	0.000	0.000
115	A	271	VAL	0	-0.075	-0.049	51.960	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	272	THR	0	-0.013	-0.033	47.704	0.001	0.001	0.000	0.000	0.000	0.000
117	A	273	GLY	0	0.008	0.004	46.626	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	274	TYR	0	-0.037	-0.020	40.445	0.003	0.003	0.000	0.000	0.000	0.000
119	A	275	PHE	0	0.014	-0.006	40.171	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	276	PRO	0	-0.008	0.005	36.117	0.003	0.003	0.000	0.000	0.000	0.000
121	A	277	SER	0	0.037	0.019	33.097	0.001	0.001	0.000	0.000	0.000	0.000
122	A	278	MET	0	-0.022	-0.017	30.214	0.002	0.002	0.000	0.000	0.000	0.000
123	A	279	TYR	0	-0.024	-0.011	33.859	0.004	0.004	0.000	0.000	0.000	0.000
124	A	280	LEU	0	0.016	0.014	36.845	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	281	GLN	0	-0.012	-0.016	36.169	0.004	0.004	0.000	0.000	0.000	0.000
126	A	282	LYS	1	0.882	0.944	37.691	-0.099	-0.099	0.000	0.000	0.000	0.000
127	A	283	SER	0	0.010	0.000	40.327	0.002	0.002	0.000	0.000	0.000	0.000
128	A	284	GLY	0	0.021	0.017	43.142	0.001	0.001	0.000	0.000	0.000	0.000
129	A	285	GLN	0	-0.063	-0.032	38.069	0.009	0.009	0.000	0.000	0.000	0.000
130	A	286	ASP	-1	-0.803	-0.893	37.281	0.106	0.106	0.000	0.000	0.000	0.000
131	A	287	VAL	0	0.103	0.052	37.273	0.007	0.007	0.000	0.000	0.000	0.000
132	A	288	SER	0	0.046	0.042	36.545	0.006	0.006	0.000	0.000	0.000	0.000
133	A	289	GLN	0	-0.063	-0.051	32.611	0.016	0.016	0.000	0.000	0.000	0.000
134	A	290	ALA	0	0.006	0.023	32.208	0.010	0.010	0.000	0.000	0.000	0.000
135	A	291	GLN	0	0.030	-0.001	32.855	0.008	0.008	0.000	0.000	0.000	0.000
136	A	292	ARG	1	0.836	0.920	30.219	-0.132	-0.132	0.000	0.000	0.000	0.000
137	A	293	GLN	0	-0.073	-0.058	28.328	0.018	0.018	0.000	0.000	0.000	0.000
138	A	294	ILE	0	-0.021	0.014	28.658	0.006	0.006	0.000	0.000	0.000	0.000
139	A	295	LYS	1	0.883	0.939	24.369	-0.214	-0.214	0.000	0.000	0.000	0.000
140	A	296	ARG	1	0.916	0.961	23.115	-0.167	-0.167	0.000	0.000	0.000	0.000
141	A	297	GLY	0	0.025	0.016	29.308	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	298	ALA	0	0.024	0.010	31.183	0.006	0.006	0.000	0.000	0.000	0.000
143	A	299	PRO	0	0.005	0.011	30.637	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	300	PRO	0	0.032	0.028	31.894	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	301	ARG	1	0.877	0.926	34.602	-0.048	-0.048	0.000	0.000	0.000	0.000
146	A	302	ARG	1	0.817	0.890	33.461	-0.044	-0.044	0.000	0.000	0.000	0.000
147	A	303	SER	0	-0.056	-0.059	37.243	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	304	SER	0	-0.047	-0.029	37.700	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	305	ILE	0	-0.032	-0.011	34.895	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	306	ARG	1	0.937	0.960	38.887	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	307	ASN	0	-0.009	-0.011	40.632	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	308	ALA	0	0.014	0.019	37.513	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	309	HIS	0	-0.009	-0.005	36.096	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	310	SER	0	-0.033	-0.047	35.399	0.002	0.002	0.000	0.000	0.000	0.000
155	A	311	ILE	0	0.016	0.017	31.886	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	312	HIS	1	0.769	0.880	33.452	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	313	GLN	0	0.050	0.026	38.467	0.001	0.001	0.000	0.000	0.000	0.000
158	A	314	ARG	1	0.850	0.932	37.618	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	315	SER	0	0.060	0.020	40.388	0.000	0.000	0.000	0.000	0.000	0.000
160	A	316	ARG	1	0.858	0.940	36.229	-0.051	-0.051	0.000	0.000	0.000	0.000
161	A	317	LYS	1	0.837	0.897	39.683	-0.031	-0.031	0.000	0.000	0.000	0.000
162	A	318	ARG	1	0.806	0.884	36.608	-0.056	-0.056	0.000	0.000	0.000	0.000
163	A	319	LEU	0	-0.002	0.018	42.471	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	320	SER	0	0.055	0.021	45.354	0.002	0.002	0.000	0.000	0.000	0.000
165	A	321	GLN	0	0.092	0.031	44.723	0.000	0.000	0.000	0.000	0.000	0.000
166	A	322	ASP	-1	-0.756	-0.833	48.823	0.031	0.031	0.000	0.000	0.000	0.000
167	A	323	ALA	0	-0.028	-0.012	49.490	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	324	TYR	0	-0.012	-0.037	42.132	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	325	ARG	1	0.897	0.942	48.902	-0.032	-0.032	0.000	0.000	0.000	0.000
170	A	326	ARG	1	0.820	0.887	52.135	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	327	ASN	0	0.043	0.025	48.939	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	328	SER	0	0.027	0.018	49.938	0.001	0.001	0.000	0.000	0.000	0.000
173	A	329	VAL	0	-0.020	-0.007	51.464	0.000	0.000	0.000	0.000	0.000	0.000
174	A	330	ARG	1	0.828	0.908	54.300	-0.032	-0.032	0.000	0.000	0.000	0.000
175	A	331	PHE	0	-0.054	-0.021	51.296	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	332	LEU	0	0.030	0.034	51.263	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:157:ILE)