FMO DATABASE

FMODB ID: 2JQ3R

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	OptHSide
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	-1883000.268301
FMO2-HF: Nuclear repulsion	1813192.62389
FMO2-HF: Total energy	-69807.644411
FMO2-MP2: Total energy	-70006.06498

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.
-14.275	-15.948	17.488	-8.757	-7.059	-0.055

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 : -0.005 / q_NPA : -0.008

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	1.019	1.002	3.611	-1.826	0.830	-0.017	-1.613	-1.026	0.008
4	A	4	LYS	1	0.903	0.945	6.211	2.338	2.338	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.804	-0.903	1.757	-14.449	-20.386	16.702	-6.609	-4.158	-0.062
6	A	6	ARG	1	0.733	0.857	4.830	2.709	2.824	-0.001	-0.008	-0.106	0.000
7	A	7	ARG	1	0.908	0.955	7.079	0.816	0.816	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.868	0.922	9.950	0.761	0.761	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.018	0.013	13.576	0.041	0.041	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.023	-0.020	16.246	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.036	0.012	20.012	0.024	0.024	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.793	-0.849	23.054	-0.202	-0.202	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.012	-0.021	26.343	0.013	0.013	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.019	-0.006	28.928	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.005	-0.010	32.709	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.829	-0.917	35.205	-0.071	-0.071	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.018	-0.008	36.631	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.042	-0.014	37.039	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.026	-0.020	30.191	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.017	-0.005	31.022	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.032	0.013	29.332	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.829	0.885	22.656	0.243	0.243	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.012	0.017	21.061	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.025	-0.013	17.434	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.025	-0.009	15.901	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.855	-0.916	10.894	-1.007	-1.007	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.016	-0.022	9.684	0.067	0.067	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.016	-0.013	7.410	-0.303	-0.303	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.024	-0.019	4.900	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.777	-0.851	2.416	-3.434	-2.039	0.782	-0.771	-1.406	0.000
31	A	31	ILE	0	-0.039	-0.016	3.155	0.700	0.798	0.022	0.244	-0.363	-0.001
32	A	32	ALA	0	0.023	0.023	6.817	0.317	0.317	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.056	0.033	5.891	-0.167	-0.167	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.925	0.969	7.504	-0.578	-0.578	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.002	-0.029	11.250	-0.091	-0.091	0.000	0.000	0.000	0.000
36	A	36	CYS	0	-0.042	-0.004	8.645	-0.113	-0.113	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.035	-0.013	10.023	-0.133	-0.133	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.018	0.005	11.470	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.046	0.012	14.050	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.013	0.009	11.992	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	MET	0	0.001	-0.009	14.419	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.018	0.016	16.666	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	CYS	0	-0.043	-0.002	17.656	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.007	-0.015	17.235	0.013	0.013	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.002	0.006	19.923	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.043	-0.025	18.540	0.022	0.022	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.016	0.004	18.639	0.014	0.014	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.006	0.014	20.579	0.021	0.021	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.009	-0.005	24.368	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.036	-0.021	25.276	0.012	0.012	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.936	0.973	21.985	-0.126	-0.126	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.007	-0.009	26.974	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.072	-0.056	27.912	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.025	0.017	29.540	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.851	0.931	29.446	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.019	0.002	27.143	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.008	0.013	21.553	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.017	-0.038	22.330	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.044	-0.032	18.988	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.912	0.970	24.235	0.112	0.112	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.009	0.010	26.677	0.011	0.011	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.081	-0.041	26.416	0.006	0.006	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.019	-0.011	28.968	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.002	0.007	24.117	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	HIS	0	-0.015	-0.014	27.874	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.895	0.936	30.275	0.058	0.058	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.010	0.017	30.090	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.042	-0.016	31.023	0.009	0.009	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.892	0.958	31.759	0.076	0.076	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.023	0.023	32.510	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.020	0.011	27.159	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.017	0.021	25.951	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.007	0.025	25.720	0.012	0.012	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.032	-0.002	25.523	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.061	0.030	25.022	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.039	0.020	23.706	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.755	-0.867	24.528	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.079	0.021	23.325	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.048	-0.008	28.215	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.904	0.933	30.700	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.032	0.047	31.241	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.842	-0.914	32.235	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.011	0.015	29.851	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.056	-0.033	30.181	0.007	0.007	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.004	0.004	29.949	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.015	-0.006	26.023	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.766	-0.855	24.219	0.065	0.065	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.004	-0.001	19.069	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.017	-0.009	15.147	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.092	-0.065	13.301	0.049	0.049	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.041	-0.007	19.617	0.013	0.013	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.011	-0.003	23.187	0.012	0.012	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.066	-0.018	22.494	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.031	-0.019	15.141	0.019	0.019	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.847	-0.939	17.617	0.223	0.223	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.849	-0.907	17.221	0.072	0.072	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.785	-0.868	10.676	0.438	0.438	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.890	-0.951	11.945	0.146	0.146	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.013	0.009	13.135	-0.057	-0.057	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.010	-0.008	10.045	-0.040	-0.040	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.026	0.005	11.447	-0.058	-0.058	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.871	0.939	14.181	0.207	0.207	0.000	0.000	0.000	0.000
103	A	103	HIS	0	0.001	-0.004	17.911	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.890	-0.964	18.662	-0.274	-0.274	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.836	-0.908	18.393	-0.371	-0.371	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.030	-0.001	21.681	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.001	-0.019	21.525	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.035	0.046	16.709	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.029	-0.028	16.084	0.040	0.040	0.000	0.000	0.000	0.000
110	A	110	SER	0	0.019	-0.012	16.359	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	111	MET	0	0.021	0.023	16.727	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.030	-0.013	19.453	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.035	-0.025	21.828	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.840	0.905	24.628	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.056	0.039	26.456	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	PRO	0	-0.016	0.001	23.907	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.001	-0.008	20.754	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.014	-0.013	22.525	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.044	-0.026	18.560	-0.051	-0.051	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.059	0.025	20.997	0.020	0.020	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.003	-0.017	20.223	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.092	-0.053	21.712	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.022	0.024	19.791	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.040	-0.032	21.247	0.006	0.006	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.030	0.021	20.695	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.001	-0.005	22.227	0.011	0.011	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.027	-0.041	24.076	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.010	-0.010	26.141	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.016	0.007	24.167	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.013	-0.017	24.020	0.017	0.017	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.052	0.009	23.542	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	HIS	0	0.015	0.013	24.512	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.004	-0.001	23.531	0.015	0.015	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.052	0.031	20.750	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.024	-0.021	19.882	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.019	0.020	20.969	0.019	0.019	0.000	0.000	0.000	0.000
137	A	137	HIS	1	0.826	0.912	20.589	0.055	0.055	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.072	0.039	14.176	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.001	0.007	14.645	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.006	-0.018	11.631	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.055	0.017	11.308	-0.110	-0.110	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.780	0.903	13.457	0.421	0.421	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.012	-0.005	15.963	-0.034	-0.034	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.064	-0.038	15.603	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.002	-0.009	18.796	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.066	0.041	22.122	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.016	-0.015	22.278	0.018	0.018	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.826	-0.926	25.159	-0.198	-0.198	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.002	0.006	26.405	0.016	0.016	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.012	-0.006	23.877	0.013	0.013	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.035	0.007	27.314	0.013	0.013	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.934	0.980	30.266	0.124	0.124	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.001	-0.010	28.221	0.011	0.011	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.807	-0.896	29.963	-0.119	-0.119	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.086	-0.078	31.828	0.010	0.010	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.003	0.022	34.058	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.951	0.971	36.915	0.056	0.056	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.027	0.024	36.151	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.015	0.000	39.313	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.046	0.007	40.170	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.865	0.944	36.496	0.030	0.030	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.052	-0.040	35.002	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.917	0.957	34.363	0.046	0.046	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.015	-0.011	33.522	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.055	-0.037	36.695	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.003	0.025	37.430	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.891	-0.957	36.151	-0.064	-0.064	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.056	-0.018	30.286	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.017	-0.002	30.908	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.011	0.015	24.234	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.004	0.011	27.926	0.007	0.007	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.038	-0.031	26.151	0.017	0.017	0.000	0.000	0.000	0.000
173	A	173	CYS	0	-0.035	-0.013	21.678	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.030	0.030	19.860	0.019	0.019	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.827	-0.900	12.940	-0.550	-0.550	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.041	-0.026	15.940	0.036	0.036	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.003	0.007	14.791	-0.117	-0.117	0.000	0.000	0.000	0.000

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