FMO DATABASE

FMODB ID: ZV44N

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	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	-1599594.167666
FMO2-HF: Nuclear repulsion	1529542.498908
FMO2-HF: Total energy	-70051.668759
FMO2-MP2: Total energy	-70257.33388

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.
-0.097000000000001	0.496	3.979	-1.676	-2.897	-0.011

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 : -0.026 / q_NPA : -0.028

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	0.023	0.003	2.361	-0.378	0.091	3.980	-1.670	-2.779	-0.011
4	A	160	THR	0	-0.006	-0.009	4.242	0.515	0.639	-0.001	-0.006	-0.118	0.000
5	A	161	TYR	0	0.004	0.001	6.520	-0.065	-0.065	0.000	0.000	0.000	0.000
6	A	162	ARG	1	0.960	0.982	10.067	0.201	0.201	0.000	0.000	0.000	0.000
7	A	163	ALA	0	0.021	0.034	13.419	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	164	ILE	0	-0.045	-0.042	16.795	0.013	0.013	0.000	0.000	0.000	0.000
9	A	165	ALA	0	-0.001	-0.012	19.621	0.008	0.008	0.000	0.000	0.000	0.000
10	A	166	ASP	-1	-0.826	-0.896	21.216	-0.049	-0.049	0.000	0.000	0.000	0.000
11	A	167	TYR	0	-0.068	-0.037	21.409	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	168	GLU	-1	-0.895	-0.946	23.355	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	169	LYS	1	0.926	0.956	24.150	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	170	THR	0	-0.051	-0.002	25.732	0.005	0.005	0.000	0.000	0.000	0.000
15	A	171	SER	0	0.061	0.036	26.652	0.009	0.009	0.000	0.000	0.000	0.000
16	A	172	GLY	0	-0.035	-0.026	26.228	0.001	0.001	0.000	0.000	0.000	0.000
17	A	173	SER	0	-0.119	-0.137	22.981	0.006	0.006	0.000	0.000	0.000	0.000
18	A	174	GLU	-1	-0.755	-0.820	21.452	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	175	MET	0	-0.057	-0.015	14.845	0.036	0.036	0.000	0.000	0.000	0.000
20	A	176	ALA	0	-0.026	-0.018	20.513	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	177	LEU	0	-0.052	-0.030	16.531	0.002	0.002	0.000	0.000	0.000	0.000
22	A	178	SER	0	0.041	0.040	19.789	0.004	0.004	0.000	0.000	0.000	0.000
23	A	179	THR	0	-0.002	-0.010	19.526	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	180	GLY	0	-0.110	-0.066	17.888	0.013	0.013	0.000	0.000	0.000	0.000
25	A	181	ASP	-1	-0.825	-0.905	15.870	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	182	VAL	0	-0.068	-0.045	9.916	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	183	VAL	0	0.008	-0.004	10.863	0.064	0.064	0.000	0.000	0.000	0.000
28	A	184	GLU	-1	-0.860	-0.927	5.969	0.584	0.584	0.000	0.000	0.000	0.000
29	A	185	VAL	0	-0.024	-0.029	7.213	0.140	0.140	0.000	0.000	0.000	0.000
30	A	186	VAL	0	-0.045	-0.021	7.783	-0.264	-0.264	0.000	0.000	0.000	0.000
31	A	187	GLU	-1	-0.944	-0.975	10.141	-0.251	-0.251	0.000	0.000	0.000	0.000
32	A	188	LYS	1	0.844	0.934	9.291	0.953	0.953	0.000	0.000	0.000	0.000
33	A	189	SER	0	0.083	0.042	13.573	0.023	0.023	0.000	0.000	0.000	0.000
34	A	190	GLU	-1	-0.947	-0.975	17.327	-0.221	-0.221	0.000	0.000	0.000	0.000
35	A	191	SER	0	-0.017	-0.017	19.959	0.020	0.020	0.000	0.000	0.000	0.000
36	A	192	GLY	0	-0.029	-0.016	19.367	0.016	0.016	0.000	0.000	0.000	0.000
37	A	193	TRP	0	-0.021	0.011	19.326	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	194	TRP	0	-0.007	-0.021	11.680	-0.077	-0.077	0.000	0.000	0.000	0.000
39	A	195	PHE	0	0.039	0.037	13.871	0.037	0.037	0.000	0.000	0.000	0.000
40	A	196	CYS	0	-0.014	-0.020	11.862	-0.097	-0.097	0.000	0.000	0.000	0.000
41	A	197	GLN	0	0.013	0.009	8.068	0.021	0.021	0.000	0.000	0.000	0.000
42	A	198	MET	0	0.012	0.012	11.068	-0.048	-0.048	0.000	0.000	0.000	0.000
43	A	199	LYS	1	0.822	0.914	5.592	-0.072	-0.072	0.000	0.000	0.000	0.000
44	A	200	ALA	0	0.004	0.001	10.744	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	201	LYS	1	0.983	0.994	12.667	-0.149	-0.149	0.000	0.000	0.000	0.000
46	A	202	ARG	1	0.965	0.972	9.486	-0.825	-0.825	0.000	0.000	0.000	0.000
47	A	203	GLY	0	0.027	0.003	16.541	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	204	TRP	0	-0.007	0.007	19.389	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	205	ILE	0	0.024	0.013	22.456	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	206	PRO	0	0.022	0.006	25.321	0.006	0.006	0.000	0.000	0.000	0.000
51	A	207	ALA	0	0.096	0.052	28.469	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	208	SER	0	-0.024	-0.039	29.314	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	209	PHE	0	-0.048	-0.039	30.069	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	210	LEU	0	-0.020	0.010	25.624	0.001	0.001	0.000	0.000	0.000	0.000
55	A	211	GLU	-1	-0.802	-0.890	29.912	0.094	0.094	0.000	0.000	0.000	0.000
56	A	212	PRO	0	0.072	0.054	29.427	0.008	0.008	0.000	0.000	0.000	0.000
57	A	213	LEU	0	0.045	0.009	26.677	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	214	ASP	-1	-0.866	-0.925	30.745	0.121	0.121	0.000	0.000	0.000	0.000
59	A	215	SER	0	-0.065	-0.047	33.250	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	216	PRO	0	-0.041	-0.016	34.304	0.006	0.006	0.000	0.000	0.000	0.000
61	A	217	ASP	-1	-0.878	-0.954	35.864	0.093	0.093	0.000	0.000	0.000	0.000
62	A	218	GLU	-1	-0.870	-0.917	30.701	0.164	0.164	0.000	0.000	0.000	0.000
63	A	219	THR	0	-0.019	-0.021	30.860	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	220	GLU	-1	-0.993	-0.998	27.786	0.200	0.200	0.000	0.000	0.000	0.000
65	A	221	ASP	-1	-0.875	-0.927	32.139	0.128	0.128	0.000	0.000	0.000	0.000
66	A	222	PRO	0	-0.031	-0.005	34.278	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	223	GLU	-1	-0.894	-0.962	36.633	0.091	0.091	0.000	0.000	0.000	0.000
68	A	224	PRO	0	-0.065	-0.038	40.302	0.001	0.001	0.000	0.000	0.000	0.000
69	A	225	ASN	0	0.019	0.006	42.788	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	226	TYR	0	-0.004	-0.017	44.585	0.000	0.000	0.000	0.000	0.000	0.000
71	A	227	ALA	0	0.065	0.039	47.685	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	228	GLY	0	-0.022	0.007	45.722	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	229	GLU	-1	-0.880	-0.928	40.424	0.096	0.096	0.000	0.000	0.000	0.000
74	A	230	PRO	0	0.026	0.025	44.542	0.000	0.000	0.000	0.000	0.000	0.000
75	A	231	TYR	0	-0.016	-0.037	37.191	0.006	0.006	0.000	0.000	0.000	0.000
76	A	232	VAL	0	0.007	0.007	42.367	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	233	ALA	0	0.013	0.018	41.782	0.005	0.005	0.000	0.000	0.000	0.000
78	A	234	ILE	0	-0.008	-0.015	36.198	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	235	LYS	1	0.926	0.962	36.367	-0.083	-0.083	0.000	0.000	0.000	0.000
80	A	236	ALA	0	-0.001	0.014	40.627	0.001	0.001	0.000	0.000	0.000	0.000
81	A	237	TYR	0	-0.098	-0.066	40.735	0.004	0.004	0.000	0.000	0.000	0.000
82	A	238	THR	0	0.010	0.006	43.392	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	239	ALA	0	-0.033	-0.017	44.877	0.002	0.002	0.000	0.000	0.000	0.000
84	A	240	VAL	0	-0.017	-0.014	43.097	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	241	GLU	-1	-0.830	-0.829	42.940	0.067	0.067	0.000	0.000	0.000	0.000
86	A	242	GLY	0	-0.006	-0.013	46.934	0.000	0.000	0.000	0.000	0.000	0.000
87	A	243	ASP	-1	-0.845	-0.902	44.950	0.068	0.068	0.000	0.000	0.000	0.000
88	A	244	GLU	-1	-0.781	-0.878	42.857	0.074	0.074	0.000	0.000	0.000	0.000
89	A	245	VAL	0	0.010	0.012	45.373	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	246	SER	0	-0.011	-0.007	45.773	0.002	0.002	0.000	0.000	0.000	0.000
91	A	247	LEU	0	-0.029	-0.011	44.354	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	248	LEU	0	0.001	-0.015	46.111	0.001	0.001	0.000	0.000	0.000	0.000
93	A	249	GLU	-1	-0.961	-0.990	42.911	0.065	0.065	0.000	0.000	0.000	0.000
94	A	250	GLY	0	-0.014	-0.007	45.230	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	251	GLU	-1	-0.879	-0.925	47.096	0.052	0.052	0.000	0.000	0.000	0.000
96	A	252	ALA	0	0.005	-0.002	46.586	0.003	0.003	0.000	0.000	0.000	0.000
97	A	253	VAL	0	-0.015	-0.008	44.404	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	254	GLU	-1	-0.801	-0.872	46.253	0.062	0.062	0.000	0.000	0.000	0.000
99	A	255	VAL	0	-0.040	-0.018	40.013	0.000	0.000	0.000	0.000	0.000	0.000
100	A	256	ILE	0	-0.007	-0.021	43.493	0.000	0.000	0.000	0.000	0.000	0.000
101	A	257	HIS	0	0.032	0.027	39.321	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	258	LYS	1	0.849	0.914	35.953	-0.107	-0.107	0.000	0.000	0.000	0.000
103	A	259	LEU	0	-0.013	0.008	35.422	0.006	0.006	0.000	0.000	0.000	0.000
104	A	260	LEU	0	0.062	0.020	29.697	0.001	0.001	0.000	0.000	0.000	0.000
105	A	261	ASP	-1	-0.928	-0.959	30.945	0.118	0.118	0.000	0.000	0.000	0.000
106	A	262	GLY	0	-0.038	-0.026	33.043	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	263	TRP	0	-0.065	-0.041	33.890	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	264	TRP	0	0.036	0.021	34.426	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	265	VAL	0	-0.016	0.005	39.366	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	266	ILE	0	-0.010	-0.012	42.912	0.002	0.002	0.000	0.000	0.000	0.000
111	A	267	ARG	1	0.789	0.858	45.200	-0.062	-0.062	0.000	0.000	0.000	0.000
112	A	268	LYS	1	0.922	0.962	48.926	-0.051	-0.051	0.000	0.000	0.000	0.000
113	A	269	ASP	-1	-0.894	-0.932	51.024	0.047	0.047	0.000	0.000	0.000	0.000
114	A	270	ASP	-1	-0.910	-0.958	54.264	0.047	0.047	0.000	0.000	0.000	0.000
115	A	271	VAL	0	-0.088	-0.053	51.880	0.000	0.000	0.000	0.000	0.000	0.000
116	A	272	THR	0	-0.017	-0.025	47.814	0.001	0.001	0.000	0.000	0.000	0.000
117	A	273	GLY	0	0.012	0.002	46.804	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	274	TYR	0	-0.062	-0.034	40.896	0.004	0.004	0.000	0.000	0.000	0.000
119	A	275	PHE	0	0.019	0.007	40.662	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	276	PRO	0	-0.014	0.002	36.592	0.005	0.005	0.000	0.000	0.000	0.000
121	A	277	SER	0	0.018	0.004	34.215	0.000	0.000	0.000	0.000	0.000	0.000
122	A	278	MET	0	-0.032	-0.019	31.216	0.002	0.002	0.000	0.000	0.000	0.000
123	A	279	TYR	0	-0.038	-0.023	34.323	0.000	0.000	0.000	0.000	0.000	0.000
124	A	280	LEU	0	0.030	0.038	37.258	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	281	GLN	0	-0.011	-0.016	36.222	0.003	0.003	0.000	0.000	0.000	0.000
126	A	282	LYS	1	0.934	0.976	36.517	-0.109	-0.109	0.000	0.000	0.000	0.000
127	A	283	SER	0	0.010	-0.006	40.492	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	284	GLY	0	0.014	0.007	43.229	0.001	0.001	0.000	0.000	0.000	0.000
129	A	285	GLN	0	-0.032	-0.004	38.457	0.002	0.002	0.000	0.000	0.000	0.000
130	A	286	ASP	-1	-0.849	-0.929	37.335	0.076	0.076	0.000	0.000	0.000	0.000
131	A	287	VAL	0	0.121	0.052	37.411	0.006	0.006	0.000	0.000	0.000	0.000
132	A	288	SER	0	0.040	0.035	36.661	0.005	0.005	0.000	0.000	0.000	0.000
133	A	289	GLN	0	-0.079	-0.046	32.163	0.011	0.011	0.000	0.000	0.000	0.000
134	A	290	ALA	0	0.012	0.013	32.725	0.008	0.008	0.000	0.000	0.000	0.000
135	A	291	GLN	0	0.014	-0.007	33.425	0.006	0.006	0.000	0.000	0.000	0.000
136	A	292	ARG	1	0.872	0.941	29.914	-0.091	-0.091	0.000	0.000	0.000	0.000
137	A	293	GLN	0	-0.074	-0.032	28.741	0.010	0.010	0.000	0.000	0.000	0.000
138	A	294	ILE	0	-0.031	0.011	28.946	0.010	0.010	0.000	0.000	0.000	0.000
139	A	295	LYS	1	0.950	0.959	23.569	-0.168	-0.168	0.000	0.000	0.000	0.000
140	A	296	ARG	1	0.904	0.958	22.952	-0.190	-0.190	0.000	0.000	0.000	0.000
141	A	297	GLY	0	0.021	0.014	29.460	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	298	ALA	0	0.013	0.004	31.686	0.008	0.008	0.000	0.000	0.000	0.000
143	A	299	PRO	0	0.003	0.011	31.051	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	300	PRO	0	0.066	0.051	31.791	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	301	ARG	1	0.890	0.952	34.425	-0.070	-0.070	0.000	0.000	0.000	0.000
146	A	302	ARG	1	0.906	0.939	33.692	-0.108	-0.108	0.000	0.000	0.000	0.000
147	A	303	SER	0	-0.125	-0.136	37.311	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	304	SER	0	-0.012	0.001	37.504	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	305	ILE	0	-0.032	-0.009	35.121	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	306	ARG	1	0.938	0.968	39.071	-0.051	-0.051	0.000	0.000	0.000	0.000
151	A	307	ASN	0	-0.014	-0.027	40.576	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	308	ALA	0	0.007	0.025	37.260	0.001	0.001	0.000	0.000	0.000	0.000
153	A	309	HIS	0	-0.004	-0.011	35.847	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	310	SER	0	-0.037	-0.022	35.200	0.004	0.004	0.000	0.000	0.000	0.000
155	A	311	ILE	0	-0.009	-0.009	32.338	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	312	HIS	1	0.721	0.853	33.531	-0.106	-0.106	0.000	0.000	0.000	0.000
157	A	313	GLN	0	0.042	0.015	38.388	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	314	ARG	1	0.912	0.966	38.556	-0.084	-0.084	0.000	0.000	0.000	0.000
159	A	315	SER	0	0.054	0.020	40.786	0.002	0.002	0.000	0.000	0.000	0.000
160	A	316	ARG	1	0.945	0.985	36.034	-0.099	-0.099	0.000	0.000	0.000	0.000
161	A	317	LYS	1	0.906	0.946	40.119	-0.083	-0.083	0.000	0.000	0.000	0.000
162	A	318	ARG	1	0.880	0.927	37.416	-0.091	-0.091	0.000	0.000	0.000	0.000
163	A	319	LEU	0	0.001	0.016	42.869	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	320	SER	0	0.047	0.025	45.670	0.002	0.002	0.000	0.000	0.000	0.000
165	A	321	GLN	0	0.126	0.042	45.244	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	322	ASP	-1	-0.846	-0.907	49.039	0.048	0.048	0.000	0.000	0.000	0.000
167	A	323	ALA	0	-0.012	-0.007	49.551	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	324	TYR	0	-0.005	-0.031	42.303	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	325	ARG	1	0.935	0.979	49.066	-0.049	-0.049	0.000	0.000	0.000	0.000
170	A	326	ARG	1	0.860	0.921	52.190	-0.049	-0.049	0.000	0.000	0.000	0.000
171	A	327	ASN	0	0.020	0.006	48.746	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	328	SER	0	0.012	0.012	50.028	0.000	0.000	0.000	0.000	0.000	0.000
173	A	329	VAL	0	-0.014	-0.013	51.655	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	330	ARG	1	0.856	0.933	54.606	-0.048	-0.048	0.000	0.000	0.000	0.000
175	A	331	PHE	0	-0.065	-0.030	51.550	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	332	LEU	0	0.034	0.038	51.386	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)