FMO DATABASE

FMODB ID: 4G33N

Calculation Name: 1MQL-B-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | 2-acetamido-2-deoxy-alpha-d-glucopyranose | alpha-d-mannopyranose

Ligand 3-letter code: NAG | NDG | MAN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MQL

Chain ID: B

ChEMBL ID:

UniProt ID: P03442

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	171
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1519474.505597
FMO2-HF: Nuclear repulsion	1448886.582268
FMO2-HF: Total energy	-70587.923329
FMO2-MP2: Total energy	-70792.43454

3D Structure Molmil

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(B:1:GLY)

Summations of interaction energy for fragment #1(B:1:GLY)

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.
-277.867	-271.606	10.016	-8.365	-7.911	-0.1

Interaction energy analysis for fragmet #1(B:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.818 / q_NPA : 0.899

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	B	3	PHE	0	-0.034	-0.018	3.472	14.327	15.658	-0.003	-0.579	-0.749	-0.002
4	B	4	GLY	0	0.014	0.022	2.780	9.978	10.542	0.024	-0.230	-0.358	-0.001
5	B	5	ALA	0	0.014	0.020	4.050	10.005	10.167	-0.001	-0.018	-0.144	0.000
6	B	6	ILE	0	-0.023	-0.031	4.072	5.899	6.039	-0.001	-0.023	-0.116	0.000
7	B	7	ALA	0	-0.040	-0.020	3.370	-18.669	-17.841	0.043	-0.431	-0.441	-0.003
8	B	8	GLY	0	-0.006	-0.004	4.760	-6.301	-6.276	-0.001	-0.006	-0.017	0.000
105	B	105	GLN	0	-0.040	-0.013	4.690	-0.171	-0.114	-0.001	-0.005	-0.051	0.000
108	B	108	ILE	0	-0.009	0.000	3.032	-1.778	-1.474	0.071	-0.141	-0.233	-0.001
109	B	109	ASP	-1	-0.801	-0.899	2.344	-80.594	-79.107	3.612	-2.779	-2.320	-0.029
110	B	110	LEU	0	-0.052	-0.013	3.865	1.178	1.152	0.000	-0.014	0.040	0.000
112	B	112	ASP	-1	-0.734	-0.872	2.000	-108.247	-106.861	6.274	-4.136	-3.523	-0.064
113	B	113	SER	0	-0.017	-0.004	4.936	5.852	5.855	-0.001	-0.003	0.001	0.000
9	B	9	PHE	0	-0.045	-0.007	6.011	5.100	5.100	0.000	0.000	0.000	0.000
10	B	10	ILE	0	-0.040	-0.024	7.919	4.340	4.340	0.000	0.000	0.000	0.000
11	B	11	GLU	-1	-0.923	-0.956	8.690	-27.623	-27.623	0.000	0.000	0.000	0.000
12	B	12	ASN	0	-0.055	-0.040	10.282	-0.964	-0.964	0.000	0.000	0.000	0.000
13	B	13	GLY	0	0.019	0.018	11.128	0.404	0.404	0.000	0.000	0.000	0.000
14	B	14	TRP	0	-0.025	-0.032	12.238	1.662	1.662	0.000	0.000	0.000	0.000
15	B	15	GLU	-1	-0.875	-0.943	16.033	-17.013	-17.013	0.000	0.000	0.000	0.000
16	B	16	GLY	0	-0.027	-0.007	18.103	0.772	0.772	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.077	-0.016	15.372	0.879	0.879	0.000	0.000	0.000	0.000
18	B	18	ILE	0	-0.011	-0.005	18.610	-0.469	-0.469	0.000	0.000	0.000	0.000
19	B	19	ASP	-1	-0.892	-0.951	21.017	-14.369	-14.369	0.000	0.000	0.000	0.000
20	B	20	GLY	0	-0.015	-0.023	18.697	0.264	0.264	0.000	0.000	0.000	0.000
21	B	21	TRP	0	0.005	-0.005	11.880	-0.592	-0.592	0.000	0.000	0.000	0.000
22	B	22	TYR	0	-0.003	-0.015	9.337	-0.286	-0.286	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.027	0.009	14.272	1.480	1.480	0.000	0.000	0.000	0.000
24	B	24	PHE	0	-0.030	-0.002	16.092	-0.933	-0.933	0.000	0.000	0.000	0.000
25	B	25	ARG	1	0.876	0.929	18.478	16.616	16.616	0.000	0.000	0.000	0.000
26	B	26	HIS	0	-0.016	-0.005	20.546	-0.450	-0.450	0.000	0.000	0.000	0.000
27	B	27	GLN	0	-0.001	-0.012	23.494	-0.082	-0.082	0.000	0.000	0.000	0.000
28	B	28	ASN	0	0.037	0.027	26.119	-0.257	-0.257	0.000	0.000	0.000	0.000
29	B	29	SER	0	0.033	0.008	29.153	0.082	0.082	0.000	0.000	0.000	0.000
30	B	30	GLU	-1	-0.895	-0.941	32.180	-9.249	-9.249	0.000	0.000	0.000	0.000
31	B	31	GLY	0	-0.004	0.012	31.080	0.072	0.072	0.000	0.000	0.000	0.000
32	B	32	THR	0	-0.041	-0.037	25.943	-0.385	-0.385	0.000	0.000	0.000	0.000
33	B	33	GLY	0	0.016	0.016	25.450	0.438	0.438	0.000	0.000	0.000	0.000
34	B	34	GLN	0	0.012	-0.004	20.480	-0.945	-0.945	0.000	0.000	0.000	0.000
35	B	35	ALA	0	0.009	0.012	21.461	0.636	0.636	0.000	0.000	0.000	0.000
36	B	36	ALA	0	0.059	0.046	18.973	-0.823	-0.823	0.000	0.000	0.000	0.000
37	B	37	ASP	-1	-0.814	-0.904	17.004	-15.904	-15.904	0.000	0.000	0.000	0.000
38	B	38	LEU	0	0.034	0.015	18.083	-0.844	-0.844	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.848	0.908	19.608	15.195	15.195	0.000	0.000	0.000	0.000
40	B	40	SER	0	0.034	0.013	13.574	-0.489	-0.489	0.000	0.000	0.000	0.000
41	B	41	THR	0	-0.027	-0.013	14.985	-1.431	-1.431	0.000	0.000	0.000	0.000
42	B	42	GLN	0	-0.027	-0.026	16.364	-0.424	-0.424	0.000	0.000	0.000	0.000
43	B	43	ALA	0	0.027	0.019	15.524	0.029	0.029	0.000	0.000	0.000	0.000
44	B	44	ALA	0	0.021	0.024	12.079	-0.252	-0.252	0.000	0.000	0.000	0.000
45	B	45	ILE	0	0.028	0.017	13.669	0.097	0.097	0.000	0.000	0.000	0.000
46	B	46	ASP	-1	-0.842	-0.910	16.473	-14.374	-14.374	0.000	0.000	0.000	0.000
47	B	47	GLN	0	-0.138	-0.085	13.007	0.479	0.479	0.000	0.000	0.000	0.000
48	B	48	ILE	0	0.022	0.014	10.864	0.334	0.334	0.000	0.000	0.000	0.000
49	B	49	ASN	0	-0.007	-0.006	15.008	1.199	1.199	0.000	0.000	0.000	0.000
50	B	50	ARG	1	0.885	0.956	18.414	15.985	15.985	0.000	0.000	0.000	0.000
51	B	51	LYS	1	0.773	0.877	11.713	23.877	23.877	0.000	0.000	0.000	0.000
52	B	52	LEU	0	0.041	0.022	17.246	0.493	0.493	0.000	0.000	0.000	0.000
53	B	53	ASN	0	-0.013	-0.037	19.270	1.069	1.069	0.000	0.000	0.000	0.000
54	B	54	ARG	1	0.827	0.889	19.895	14.094	14.094	0.000	0.000	0.000	0.000
55	B	55	VAL	0	-0.014	-0.002	19.023	0.243	0.243	0.000	0.000	0.000	0.000
56	B	56	ILE	0	-0.009	0.005	22.281	0.388	0.388	0.000	0.000	0.000	0.000
57	B	57	GLU	-1	-0.970	-0.969	24.785	-10.005	-10.005	0.000	0.000	0.000	0.000
58	B	58	LYS	0	-0.025	0.011	24.904	0.217	0.217	0.000	0.000	0.000	0.000
59	B	59	THR	0	0.038	0.026	28.195	-0.155	-0.155	0.000	0.000	0.000	0.000
60	B	60	ASN	0	-0.068	-0.043	30.977	0.291	0.291	0.000	0.000	0.000	0.000
61	B	61	GLU	-1	-0.855	-0.925	34.091	-7.871	-7.871	0.000	0.000	0.000	0.000
62	B	62	LYS	1	0.860	0.915	35.920	8.521	8.521	0.000	0.000	0.000	0.000
63	B	63	PHE	0	0.027	0.029	39.380	0.028	0.028	0.000	0.000	0.000	0.000
64	B	64	HIS	0	-0.012	-0.003	42.853	0.007	0.007	0.000	0.000	0.000	0.000
65	B	65	GLN	0	-0.045	-0.034	39.479	-0.286	-0.286	0.000	0.000	0.000	0.000
66	B	66	ILE	0	0.012	0.015	41.569	0.160	0.160	0.000	0.000	0.000	0.000
67	B	67	GLU	-1	-0.884	-0.943	43.909	-6.875	-6.875	0.000	0.000	0.000	0.000
68	B	68	LYS	1	0.785	0.873	38.209	7.977	7.977	0.000	0.000	0.000	0.000
69	B	69	GLU	-1	-0.964	-0.967	43.166	-7.371	-7.371	0.000	0.000	0.000	0.000
70	B	70	PHE	0	0.017	-0.005	44.786	0.080	0.080	0.000	0.000	0.000	0.000
71	B	71	SER	0	-0.040	-0.040	48.811	-0.061	-0.061	0.000	0.000	0.000	0.000
72	B	72	GLU	-1	-0.917	-0.926	51.809	-5.748	-5.748	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.031	-0.016	51.258	-0.126	-0.126	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.856	-0.919	51.673	-6.007	-6.007	0.000	0.000	0.000	0.000
75	B	75	GLY	0	-0.024	-0.001	50.667	0.090	0.090	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.953	0.955	49.585	6.077	6.077	0.000	0.000	0.000	0.000
77	B	77	ILE	0	-0.017	0.005	48.707	-0.099	-0.099	0.000	0.000	0.000	0.000
78	B	78	GLN	0	0.054	0.006	47.011	-0.252	-0.252	0.000	0.000	0.000	0.000
79	B	79	ASP	-1	-0.932	-0.972	45.452	-6.795	-6.795	0.000	0.000	0.000	0.000
80	B	80	LEU	0	-0.061	-0.027	43.281	-0.200	-0.200	0.000	0.000	0.000	0.000
81	B	81	GLU	-1	-0.905	-0.964	42.841	-6.842	-6.842	0.000	0.000	0.000	0.000
82	B	82	LYS	1	0.932	0.970	41.581	6.799	6.799	0.000	0.000	0.000	0.000
83	B	83	TYR	0	0.009	0.012	37.121	-0.162	-0.162	0.000	0.000	0.000	0.000
84	B	84	VAL	0	-0.020	-0.007	38.137	-0.252	-0.252	0.000	0.000	0.000	0.000
85	B	85	GLU	-1	-0.746	-0.855	37.140	-8.699	-8.699	0.000	0.000	0.000	0.000
86	B	86	ASP	-1	-0.937	-0.961	35.595	-9.005	-9.005	0.000	0.000	0.000	0.000
87	B	87	THR	0	0.011	-0.004	33.751	-0.351	-0.351	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.798	0.883	32.338	8.320	8.320	0.000	0.000	0.000	0.000
89	B	89	ILE	0	0.009	0.001	31.280	-0.353	-0.353	0.000	0.000	0.000	0.000
90	B	90	ASP	-1	-0.848	-0.901	29.191	-10.582	-10.582	0.000	0.000	0.000	0.000
91	B	91	LEU	0	-0.066	-0.039	27.585	-0.511	-0.511	0.000	0.000	0.000	0.000
92	B	92	TRP	0	-0.051	-0.030	26.195	-0.579	-0.579	0.000	0.000	0.000	0.000
93	B	93	SER	0	-0.001	-0.008	25.588	-0.470	-0.470	0.000	0.000	0.000	0.000
94	B	94	TYR	0	-0.025	-0.010	21.396	-0.770	-0.770	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.037	-0.031	21.768	-0.892	-0.892	0.000	0.000	0.000	0.000
96	B	96	ALA	0	-0.014	0.002	21.264	-0.615	-0.615	0.000	0.000	0.000	0.000
97	B	97	GLU	-1	-0.917	-0.954	17.932	-16.821	-16.821	0.000	0.000	0.000	0.000
98	B	98	LEU	0	-0.015	-0.011	16.696	-1.167	-1.167	0.000	0.000	0.000	0.000
99	B	99	LEU	0	-0.006	0.002	16.355	-1.108	-1.108	0.000	0.000	0.000	0.000
100	B	100	VAL	0	0.014	0.002	15.697	-1.212	-1.212	0.000	0.000	0.000	0.000
101	B	101	ALA	0	0.003	0.014	13.056	-1.785	-1.785	0.000	0.000	0.000	0.000
102	B	102	LEU	0	-0.021	-0.020	11.444	-2.349	-2.349	0.000	0.000	0.000	0.000
103	B	103	GLU	-1	-0.824	-0.903	11.102	-21.852	-21.852	0.000	0.000	0.000	0.000
104	B	104	ASN	0	0.008	0.014	10.628	-1.602	-1.602	0.000	0.000	0.000	0.000
106	B	106	HIS	0	0.046	0.024	6.135	-4.511	-4.511	0.000	0.000	0.000	0.000
107	B	107	THR	0	-0.020	-0.041	7.619	-0.693	-0.693	0.000	0.000	0.000	0.000
111	B	111	ALA	0	0.035	0.013	6.791	1.557	1.557	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.868	-0.931	7.451	-20.607	-20.607	0.000	0.000	0.000	0.000
115	B	115	MET	0	0.018	0.029	7.313	3.151	3.151	0.000	0.000	0.000	0.000
116	B	116	ASN	0	0.014	0.005	7.339	1.821	1.821	0.000	0.000	0.000	0.000
117	B	117	LYS	1	0.832	0.906	9.299	27.851	27.851	0.000	0.000	0.000	0.000
118	B	118	LEU	0	-0.001	0.010	12.478	2.126	2.126	0.000	0.000	0.000	0.000
119	B	119	PHE	0	0.016	0.022	11.768	1.586	1.586	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.835	-0.923	13.082	-20.473	-20.473	0.000	0.000	0.000	0.000
121	B	121	LYS	1	0.810	0.913	15.070	17.321	17.321	0.000	0.000	0.000	0.000
122	B	122	THR	0	-0.026	-0.022	16.973	1.485	1.485	0.000	0.000	0.000	0.000
123	B	123	ARG	1	0.849	0.903	14.509	21.309	21.309	0.000	0.000	0.000	0.000
124	B	124	ARG	1	0.896	0.942	16.908	18.535	18.535	0.000	0.000	0.000	0.000
125	B	125	GLN	0	-0.019	0.012	21.184	0.068	0.068	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.024	0.012	21.071	0.607	0.607	0.000	0.000	0.000	0.000
127	B	127	ARG	1	0.881	0.945	23.551	11.787	11.787	0.000	0.000	0.000	0.000
128	B	128	GLU	-1	-0.898	-0.947	24.445	-12.229	-12.229	0.000	0.000	0.000	0.000
129	B	129	ASN	0	-0.011	-0.021	26.685	0.296	0.296	0.000	0.000	0.000	0.000
130	B	130	ALA	0	-0.002	-0.008	22.827	0.127	0.127	0.000	0.000	0.000	0.000
131	B	131	GLU	-1	-0.808	-0.852	22.093	-12.572	-12.572	0.000	0.000	0.000	0.000
132	B	132	ASP	-1	-0.830	-0.911	15.396	-20.762	-20.762	0.000	0.000	0.000	0.000
133	B	133	MET	0	-0.046	-0.023	18.079	0.696	0.696	0.000	0.000	0.000	0.000
134	B	134	GLY	0	-0.023	-0.004	14.690	0.140	0.140	0.000	0.000	0.000	0.000
135	B	135	ASN	0	0.022	0.005	13.241	-1.504	-1.504	0.000	0.000	0.000	0.000
136	B	136	GLY	0	0.041	0.020	12.609	-0.341	-0.341	0.000	0.000	0.000	0.000
137	B	137	CYS	0	-0.077	-0.023	13.194	0.911	0.911	0.000	0.000	0.000	0.000
138	B	138	PHE	0	0.012	-0.005	15.993	0.180	0.180	0.000	0.000	0.000	0.000
139	B	139	LYS	1	0.900	0.954	19.649	12.393	12.393	0.000	0.000	0.000	0.000
140	B	140	ILE	0	0.012	-0.004	23.082	0.100	0.100	0.000	0.000	0.000	0.000
141	B	141	TYR	0	-0.051	-0.047	25.235	0.312	0.312	0.000	0.000	0.000	0.000
142	B	142	HIS	0	0.039	0.031	28.838	0.025	0.025	0.000	0.000	0.000	0.000
143	B	143	LYS	0	0.010	0.018	30.506	-0.319	-0.319	0.000	0.000	0.000	0.000
144	B	144	CYS	0	-0.087	-0.024	28.484	-0.390	-0.390	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.801	-0.899	30.117	-9.764	-9.764	0.000	0.000	0.000	0.000
146	B	146	ASN	0	-0.004	-0.030	29.777	-0.730	-0.730	0.000	0.000	0.000	0.000
147	B	147	ALA	0	-0.038	-0.005	29.843	-0.278	-0.278	0.000	0.000	0.000	0.000
148	B	149	ILE	0	0.033	0.004	25.199	-0.473	-0.473	0.000	0.000	0.000	0.000
149	B	150	GLU	-1	-0.866	-0.909	25.640	-12.314	-12.314	0.000	0.000	0.000	0.000
150	B	151	SER	0	-0.056	-0.032	26.385	-0.353	-0.353	0.000	0.000	0.000	0.000
151	B	152	ILE	0	0.006	-0.002	21.856	-0.279	-0.279	0.000	0.000	0.000	0.000
152	B	153	ARG	1	0.811	0.903	21.958	12.053	12.053	0.000	0.000	0.000	0.000
153	B	154	ASN	0	-0.048	-0.041	22.750	-0.382	-0.382	0.000	0.000	0.000	0.000
154	B	155	GLY	0	-0.036	-0.021	24.350	0.254	0.254	0.000	0.000	0.000	0.000
155	B	156	THR	0	-0.024	-0.019	25.203	0.058	0.058	0.000	0.000	0.000	0.000
156	B	157	TYR	0	-0.058	-0.030	26.294	0.304	0.304	0.000	0.000	0.000	0.000
157	B	158	ASP	-1	-0.855	-0.922	28.358	-9.771	-9.771	0.000	0.000	0.000	0.000
158	B	159	HIS	0	-0.035	-0.045	28.078	-0.186	-0.186	0.000	0.000	0.000	0.000
159	B	160	ASP	-1	-0.841	-0.912	29.920	-9.555	-9.555	0.000	0.000	0.000	0.000
160	B	161	ILE	0	-0.046	-0.018	33.618	0.202	0.202	0.000	0.000	0.000	0.000
161	B	162	TYR	0	0.036	0.008	30.935	0.245	0.245	0.000	0.000	0.000	0.000
162	B	163	ARG	1	0.918	0.986	29.871	10.035	10.035	0.000	0.000	0.000	0.000
163	B	164	ASP	-1	-0.926	-0.970	33.118	-8.705	-8.705	0.000	0.000	0.000	0.000
164	B	165	GLU	-1	-0.893	-0.942	34.434	-9.219	-9.219	0.000	0.000	0.000	0.000
165	B	166	ALA	0	0.006	0.003	29.705	-0.063	-0.063	0.000	0.000	0.000	0.000
166	B	167	LEU	0	-0.029	-0.026	30.970	-0.159	-0.159	0.000	0.000	0.000	0.000
167	B	168	ASN	0	-0.026	-0.010	32.810	0.066	0.066	0.000	0.000	0.000	0.000
168	B	169	ASN	0	-0.023	-0.018	32.174	0.154	0.154	0.000	0.000	0.000	0.000
169	B	170	ARG	1	0.737	0.852	25.976	11.744	11.744	0.000	0.000	0.000	0.000
170	B	171	PHE	0	-0.118	-0.052	28.964	-0.245	-0.245	0.000	0.000	0.000	0.000
171	B	172	GLN	-1	-0.937	-0.949	33.523	-8.774	-8.774	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:GLY)