FMO DATABASE

FMODB ID: 727VK

Calculation Name: 1A58-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A58

Chain ID: A

ChEMBL ID:

UniProt ID: Q27450

Base Structure: X-ray

Registration Date: 2023-09-20

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	177
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1881752.74708
FMO2-HF: Nuclear repulsion	1811945.796159
FMO2-HF: Total energy	-69806.95092
FMO2-MP2: Total energy	-70005.375348

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:MET)

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

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.
-10.354	-4.142	1.278	-3.266	-4.223	-0.003

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.010

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	3	LYS	1	1.047	1.008	3.820	-0.262	1.918	-0.022	-1.247	-0.912	0.007
4	A	4	LYS	1	0.903	0.938	6.301	0.199	0.199	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.901	-0.956	2.731	-7.327	-5.069	0.879	-1.459	-1.677	-0.015
6	A	6	ARG	1	0.747	0.894	4.824	-0.991	-0.900	-0.001	-0.004	-0.086	0.000
7	A	7	ARG	1	0.949	0.994	7.702	0.080	0.080	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.934	0.968	10.358	-0.028	-0.028	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.024	0.018	14.091	-0.044	-0.044	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.026	-0.023	16.834	0.018	0.018	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.028	0.005	20.629	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.777	-0.854	23.782	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.009	-0.018	27.241	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.018	-0.007	29.732	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.010	-0.013	33.507	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.838	-0.925	36.077	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.024	-0.008	37.394	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.019	-0.006	37.715	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.032	-0.019	30.752	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.026	-0.010	31.905	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.024	0.009	30.103	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.837	0.899	23.068	0.026	0.026	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.003	0.010	21.965	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.021	-0.011	18.160	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.033	-0.013	16.848	0.011	0.011	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.925	-0.963	11.768	0.262	0.262	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.004	-0.024	10.580	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.019	-0.004	8.462	0.133	0.133	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.038	-0.011	5.421	-0.048	-0.048	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.789	-0.877	3.111	0.228	1.622	0.412	-0.560	-1.245	0.004
31	A	31	ILE	0	-0.053	-0.021	4.013	-2.389	-2.100	0.010	0.004	-0.303	0.001
32	A	32	ALA	0	0.025	0.023	6.833	-0.254	-0.254	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.045	0.030	5.384	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.946	0.979	7.281	0.185	0.185	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.009	-0.022	10.849	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	CYS	0	-0.046	-0.005	8.966	0.029	0.029	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.027	-0.004	9.750	-0.044	-0.044	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.033	0.012	11.354	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.034	0.006	14.406	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.010	0.003	12.259	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.007	-0.008	14.253	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.019	0.011	16.619	0.011	0.011	0.000	0.000	0.000	0.000
43	A	43	CYS	0	-0.041	0.002	18.065	0.016	0.016	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.012	-0.002	17.202	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.001	-0.002	20.093	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.052	-0.029	18.332	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.019	0.002	18.218	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.009	0.014	20.130	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.015	-0.019	23.917	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.008	-0.002	24.824	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.935	0.972	22.361	0.154	0.154	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.008	-0.015	26.477	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.073	-0.049	27.621	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.017	0.011	29.071	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.909	0.952	29.109	0.056	0.056	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.015	0.002	26.902	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.006	0.013	21.130	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.037	-0.037	22.238	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.024	-0.029	19.463	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.931	0.986	24.550	0.065	0.065	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.005	0.008	27.027	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.081	-0.037	26.833	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.023	-0.008	29.369	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.009	0.009	25.159	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	HIS	0	-0.017	-0.012	28.614	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.914	0.954	30.575	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.022	0.022	30.858	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.050	-0.022	31.946	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.954	0.976	32.733	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.009	0.016	33.539	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.019	0.007	27.300	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.012	0.019	26.876	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.006	0.023	26.465	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.013	-0.020	26.235	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.045	0.020	25.654	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.036	0.022	24.096	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.751	-0.862	24.919	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.071	0.014	23.213	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.038	-0.005	28.185	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.864	0.937	30.716	0.034	0.034	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.042	0.061	31.453	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.917	-0.969	32.528	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.024	-0.009	30.176	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.088	-0.049	30.395	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.016	-0.012	29.981	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.008	0.003	26.070	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.774	-0.864	23.745	-0.087	-0.087	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.012	0.002	18.781	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.020	-0.011	14.660	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.097	-0.067	12.917	-0.053	-0.053	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.046	-0.013	19.139	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.010	0.004	22.714	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.061	-0.012	22.187	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.049	-0.031	15.018	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.838	-0.938	17.774	-0.054	-0.054	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.874	-0.918	16.933	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.791	-0.880	10.404	-0.112	-0.112	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.905	-0.956	11.674	0.078	0.078	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.011	-0.006	13.148	0.021	0.021	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.023	-0.006	10.078	0.008	0.008	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.037	-0.008	11.633	0.025	0.025	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.948	0.972	14.199	-0.116	-0.116	0.000	0.000	0.000	0.000
103	A	103	HIS	0	-0.003	-0.019	17.988	0.006	0.006	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.922	-0.972	18.729	0.105	0.105	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.886	-0.941	18.967	0.110	0.110	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.054	-0.017	22.496	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.020	-0.031	22.473	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.039	0.046	17.763	0.011	0.011	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.033	-0.029	17.046	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	110	SER	0	0.027	0.001	17.248	0.017	0.017	0.000	0.000	0.000	0.000
111	A	111	MET	0	0.032	0.030	17.135	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.030	-0.008	19.918	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.042	-0.025	22.113	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.845	0.907	24.836	0.019	0.019	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.050	0.039	26.591	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	PRO	0	-0.023	0.003	23.924	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.022	0.016	20.791	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.030	-0.018	22.308	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.064	-0.041	18.832	0.015	0.015	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.059	0.025	20.950	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.009	-0.025	20.199	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.071	-0.034	21.847	0.011	0.011	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.028	0.028	20.377	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.041	-0.031	21.947	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.026	0.019	21.791	0.009	0.009	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.008	-0.012	23.208	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.016	-0.027	25.077	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.017	-0.012	27.080	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.009	0.004	24.748	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.004	-0.008	24.459	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.039	0.005	23.584	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	HIS	0	0.015	0.010	24.521	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.001	0.000	23.834	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.047	0.028	20.764	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.032	-0.024	19.853	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.012	0.028	20.981	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	HIS	1	0.825	0.897	20.911	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.078	0.044	14.412	0.012	0.012	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.003	0.009	15.391	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.015	-0.012	12.251	0.015	0.015	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.045	0.011	12.260	0.070	0.070	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.891	0.975	14.447	-0.124	-0.124	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.008	0.002	16.974	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.074	-0.047	16.491	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.012	-0.006	19.737	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.067	0.042	22.966	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.014	-0.001	22.980	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.844	-0.942	26.149	0.017	0.017	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.015	0.003	27.360	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.014	-0.006	24.899	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.026	0.012	28.299	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.936	0.977	31.267	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.010	-0.011	29.023	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.808	-0.911	30.938	0.020	0.020	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.091	-0.064	32.812	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.021	0.013	34.960	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.931	0.968	37.884	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.023	0.023	36.975	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.022	0.010	40.149	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.036	-0.001	40.914	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.931	0.985	36.957	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.030	-0.026	35.622	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.902	0.955	35.135	0.017	0.017	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.001	-0.006	34.222	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.050	-0.042	37.479	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.012	0.031	38.312	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.895	-0.948	36.836	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.064	-0.024	31.141	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.025	0.002	31.526	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.009	0.012	24.721	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.009	0.006	28.570	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.048	-0.039	26.525	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	173	CYS	0	-0.035	-0.017	22.180	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.026	0.028	20.189	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.884	-0.948	12.965	-0.206	-0.206	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.059	-0.034	16.158	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.016	0.018	14.723	-0.013	-0.013	0.000	0.000	0.000	0.000

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