FMO DATABASE

FMODB ID: Q585Y

Calculation Name: 5THF-B-Xray547

Preferred Name:

Target Type:

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

Ligand 3-letter code: NAG | BMA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5THF

Chain ID: B

ChEMBL ID:

UniProt ID: Q91MA7

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	172
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1502518.015339
FMO2-HF: Nuclear repulsion	1432132.227551
FMO2-HF: Total energy	-70385.787789
FMO2-MP2: Total energy	-70589.546078

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.
-290.564	-285.305	11.501	-8.883	-7.872	-0.105

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 : 0.815 / q_NPA : 0.895

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	-0.045	-0.020	3.520	12.424	13.728	-0.005	-0.579	-0.720	-0.002
4	B	4	GLY	0	0.010	0.020	2.834	10.182	10.711	0.016	-0.214	-0.330	-0.001
5	B	5	ALA	0	0.023	0.025	4.127	9.655	9.802	-0.001	-0.013	-0.132	0.000
6	B	6	ILE	0	-0.017	-0.028	4.162	5.320	5.444	-0.001	-0.019	-0.104	0.000
7	B	7	ALA	0	-0.048	-0.025	3.243	-19.938	-18.913	0.071	-0.553	-0.542	-0.005
8	B	8	GLY	0	-0.007	-0.003	4.987	-4.750	-4.734	-0.001	-0.003	-0.011	0.000
108	B	108	ILE	0	0.017	0.023	2.876	-1.664	-1.299	0.122	-0.198	-0.289	-0.001
109	B	109	ASP	-1	-0.792	-0.901	2.389	-78.839	-77.208	2.914	-2.438	-2.106	-0.026
110	B	110	LEU	0	-0.058	-0.025	4.071	1.046	0.998	-0.001	-0.014	0.062	0.000
112	B	112	ASP	-1	-0.720	-0.861	1.899	-111.417	-111.244	8.388	-4.850	-3.710	-0.070
113	B	113	SER	0	-0.025	0.003	5.141	5.749	5.742	-0.001	-0.002	0.010	0.000
9	B	9	PHE	0	-0.030	-0.005	6.095	4.917	4.917	0.000	0.000	0.000	0.000
10	B	10	ILE	0	-0.047	-0.021	7.824	3.946	3.946	0.000	0.000	0.000	0.000
11	B	11	GLU	-1	-0.917	-0.959	8.484	-24.457	-24.457	0.000	0.000	0.000	0.000
12	B	12	ASN	0	-0.060	-0.044	10.444	-0.493	-0.493	0.000	0.000	0.000	0.000
13	B	13	GLY	0	0.025	0.021	11.493	0.257	0.257	0.000	0.000	0.000	0.000
14	B	14	TRP	0	-0.006	-0.026	12.494	1.588	1.588	0.000	0.000	0.000	0.000
15	B	15	GLU	-1	-0.869	-0.940	16.260	-16.517	-16.517	0.000	0.000	0.000	0.000
16	B	16	GLY	0	-0.030	-0.010	18.324	0.698	0.698	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.084	-0.018	17.577	0.375	0.375	0.000	0.000	0.000	0.000
18	B	18	ILE	0	0.002	-0.001	18.800	-0.526	-0.526	0.000	0.000	0.000	0.000
19	B	19	ASP	-1	-0.915	-0.960	21.301	-13.963	-13.963	0.000	0.000	0.000	0.000
20	B	20	GLY	0	-0.029	-0.025	19.055	0.329	0.329	0.000	0.000	0.000	0.000
21	B	21	TRP	0	-0.016	-0.016	12.871	-0.564	-0.564	0.000	0.000	0.000	0.000
22	B	22	TYR	0	0.001	-0.006	9.525	-0.683	-0.683	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.011	-0.005	14.610	1.502	1.502	0.000	0.000	0.000	0.000
24	B	24	PHE	0	0.007	0.008	16.329	-0.877	-0.877	0.000	0.000	0.000	0.000
25	B	25	ARG	1	0.872	0.930	18.858	16.418	16.418	0.000	0.000	0.000	0.000
26	B	26	HIS	0	0.001	0.007	20.769	-0.751	-0.751	0.000	0.000	0.000	0.000
27	B	27	GLN	0	0.024	-0.002	23.661	-0.089	-0.089	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.016	-0.004	26.384	0.003	0.003	0.000	0.000	0.000	0.000
29	B	29	SER	0	-0.010	-0.013	29.641	0.065	0.065	0.000	0.000	0.000	0.000
30	B	30	GLU	-1	-0.911	-0.951	32.461	-9.081	-9.081	0.000	0.000	0.000	0.000
31	B	31	GLY	0	-0.005	0.016	31.249	0.115	0.115	0.000	0.000	0.000	0.000
32	B	32	THR	0	-0.006	-0.017	26.190	-0.234	-0.234	0.000	0.000	0.000	0.000
33	B	33	GLY	0	-0.010	-0.002	25.758	0.398	0.398	0.000	0.000	0.000	0.000
34	B	34	GLN	0	0.000	-0.006	20.815	-0.933	-0.933	0.000	0.000	0.000	0.000
35	B	35	ALA	0	0.011	0.009	21.692	0.640	0.640	0.000	0.000	0.000	0.000
36	B	36	ALA	0	0.062	0.046	19.300	-0.765	-0.765	0.000	0.000	0.000	0.000
37	B	37	ASP	-1	-0.806	-0.884	17.345	-16.128	-16.128	0.000	0.000	0.000	0.000
38	B	38	LEU	0	0.035	0.010	18.305	-0.784	-0.784	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.942	0.973	19.883	14.637	14.637	0.000	0.000	0.000	0.000
40	B	40	SER	0	0.021	-0.019	14.266	-0.329	-0.329	0.000	0.000	0.000	0.000
41	B	41	THR	0	-0.006	0.002	15.094	-1.236	-1.236	0.000	0.000	0.000	0.000
42	B	42	GLN	0	-0.035	-0.023	16.497	-0.268	-0.268	0.000	0.000	0.000	0.000
43	B	43	ALA	0	-0.001	0.007	15.505	0.047	0.047	0.000	0.000	0.000	0.000
44	B	44	ALA	0	0.022	0.025	12.353	-0.476	-0.476	0.000	0.000	0.000	0.000
45	B	45	ILE	0	0.009	0.010	13.718	0.058	0.058	0.000	0.000	0.000	0.000
46	B	46	ASP	-1	-0.856	-0.932	16.675	-14.576	-14.576	0.000	0.000	0.000	0.000
47	B	47	GLN	0	-0.117	-0.067	12.621	-0.282	-0.282	0.000	0.000	0.000	0.000
48	B	48	ILE	0	-0.012	-0.006	11.286	-0.060	-0.060	0.000	0.000	0.000	0.000
49	B	49	ASN	0	0.019	0.005	15.219	0.542	0.542	0.000	0.000	0.000	0.000
50	B	50	GLY	0	-0.025	-0.011	18.638	0.701	0.701	0.000	0.000	0.000	0.000
51	B	51	LYS	1	0.745	0.866	11.688	23.771	23.771	0.000	0.000	0.000	0.000
52	B	52	LEU	0	0.029	0.013	17.432	0.530	0.530	0.000	0.000	0.000	0.000
53	B	53	ASN	0	-0.007	-0.021	19.342	0.641	0.641	0.000	0.000	0.000	0.000
54	B	54	ARG	1	0.820	0.901	16.953	16.682	16.682	0.000	0.000	0.000	0.000
55	B	55	VAL	0	-0.008	0.003	18.677	0.324	0.324	0.000	0.000	0.000	0.000
56	B	56	ILE	0	-0.029	-0.008	21.963	0.492	0.492	0.000	0.000	0.000	0.000
57	B	57	GLU	-1	-0.806	-0.867	24.966	-10.287	-10.287	0.000	0.000	0.000	0.000
58	B	58	LYS	1	0.740	0.838	27.060	10.686	10.686	0.000	0.000	0.000	0.000
59	B	59	THR	0	0.016	0.003	29.150	-0.132	-0.132	0.000	0.000	0.000	0.000
60	B	60	ASN	0	-0.023	-0.018	31.432	-0.058	-0.058	0.000	0.000	0.000	0.000
61	B	61	GLU	-1	-0.825	-0.887	33.516	-7.727	-7.727	0.000	0.000	0.000	0.000
62	B	62	LYS	1	0.813	0.879	37.147	8.033	8.033	0.000	0.000	0.000	0.000
63	B	63	PHE	0	0.012	0.008	39.633	0.002	0.002	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.017	0.019	42.814	-0.120	-0.120	0.000	0.000	0.000	0.000
65	B	65	GLN	0	-0.054	-0.037	39.512	-0.303	-0.303	0.000	0.000	0.000	0.000
66	B	66	ILE	0	-0.001	0.010	41.317	0.156	0.156	0.000	0.000	0.000	0.000
67	B	67	GLU	-1	-0.890	-0.940	43.974	-6.807	-6.807	0.000	0.000	0.000	0.000
68	B	68	LYS	1	0.790	0.871	38.329	7.939	7.939	0.000	0.000	0.000	0.000
69	B	69	GLU	-1	-0.963	-0.970	42.712	-7.427	-7.427	0.000	0.000	0.000	0.000
70	B	70	PHE	0	0.006	-0.012	44.737	0.082	0.082	0.000	0.000	0.000	0.000
71	B	71	SER	0	-0.042	-0.038	48.707	-0.076	-0.076	0.000	0.000	0.000	0.000
72	B	72	GLU	-1	-0.889	-0.912	51.812	-5.764	-5.764	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.029	-0.015	51.474	-0.129	-0.129	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.864	-0.921	51.481	-6.024	-6.024	0.000	0.000	0.000	0.000
75	B	75	GLY	0	-0.022	-0.001	50.458	0.081	0.081	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.958	0.959	49.491	6.080	6.080	0.000	0.000	0.000	0.000
77	B	77	ILE	0	-0.022	-0.001	48.576	-0.086	-0.086	0.000	0.000	0.000	0.000
78	B	78	GLN	0	0.057	0.012	46.983	-0.240	-0.240	0.000	0.000	0.000	0.000
79	B	79	ASP	-1	-0.930	-0.971	45.373	-6.796	-6.796	0.000	0.000	0.000	0.000
80	B	80	LEU	0	-0.047	-0.020	42.921	-0.195	-0.195	0.000	0.000	0.000	0.000
81	B	81	GLU	-1	-0.898	-0.961	42.631	-6.872	-6.872	0.000	0.000	0.000	0.000
82	B	82	LYS	1	0.898	0.952	41.511	6.771	6.771	0.000	0.000	0.000	0.000
83	B	83	TYR	0	0.009	0.012	37.334	-0.188	-0.188	0.000	0.000	0.000	0.000
84	B	84	VAL	0	-0.026	-0.008	37.988	-0.252	-0.252	0.000	0.000	0.000	0.000
85	B	85	GLU	-1	-0.750	-0.855	36.953	-8.718	-8.718	0.000	0.000	0.000	0.000
86	B	86	ASP	-1	-0.931	-0.961	35.402	-9.027	-9.027	0.000	0.000	0.000	0.000
87	B	87	THR	0	0.012	-0.008	33.588	-0.339	-0.339	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.807	0.887	32.218	8.372	8.372	0.000	0.000	0.000	0.000
89	B	89	ILE	0	0.003	0.000	31.187	-0.363	-0.363	0.000	0.000	0.000	0.000
90	B	90	ASP	-1	-0.855	-0.905	29.061	-10.516	-10.516	0.000	0.000	0.000	0.000
91	B	91	LEU	0	-0.060	-0.034	27.446	-0.524	-0.524	0.000	0.000	0.000	0.000
92	B	92	TRP	0	-0.037	-0.025	26.106	-0.607	-0.607	0.000	0.000	0.000	0.000
93	B	93	SER	0	-0.012	-0.009	25.477	-0.476	-0.476	0.000	0.000	0.000	0.000
94	B	94	TYR	0	-0.021	-0.008	21.448	-0.798	-0.798	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.039	-0.031	21.655	-0.872	-0.872	0.000	0.000	0.000	0.000
96	B	96	ALA	0	-0.013	-0.002	21.164	-0.648	-0.648	0.000	0.000	0.000	0.000
97	B	97	GLU	-1	-0.913	-0.954	18.650	-16.332	-16.332	0.000	0.000	0.000	0.000
98	B	98	LEU	0	-0.011	-0.012	16.399	-1.167	-1.167	0.000	0.000	0.000	0.000
99	B	99	LEU	0	-0.025	-0.005	16.168	-1.170	-1.170	0.000	0.000	0.000	0.000
100	B	100	VAL	0	0.010	-0.004	15.600	-1.241	-1.241	0.000	0.000	0.000	0.000
101	B	101	ALA	0	0.002	0.012	12.935	-1.630	-1.630	0.000	0.000	0.000	0.000
102	B	102	LEU	0	-0.010	-0.010	11.366	-2.388	-2.388	0.000	0.000	0.000	0.000
103	B	103	GLU	-1	-0.766	-0.862	11.142	-21.047	-21.047	0.000	0.000	0.000	0.000
104	B	104	ASN	0	0.006	0.002	10.596	-1.300	-1.300	0.000	0.000	0.000	0.000
105	B	105	GLN	0	-0.021	0.001	4.807	-0.132	-0.132	0.000	0.000	0.000	0.000
106	B	106	HIS	0	0.049	0.026	6.166	-4.024	-4.024	0.000	0.000	0.000	0.000
107	B	107	THR	0	0.014	0.002	7.739	-0.860	-0.860	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.010	-0.030	6.820	0.467	0.467	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.836	-0.920	7.748	-20.087	-20.087	0.000	0.000	0.000	0.000
115	B	115	MET	0	-0.012	0.022	7.402	3.015	3.015	0.000	0.000	0.000	0.000
116	B	116	ASN	0	0.026	0.007	7.621	1.939	1.939	0.000	0.000	0.000	0.000
117	B	117	LYS	1	0.817	0.897	9.503	27.067	27.067	0.000	0.000	0.000	0.000
118	B	118	LEU	0	-0.029	-0.006	12.565	2.110	2.110	0.000	0.000	0.000	0.000
119	B	119	PHE	0	0.014	0.034	12.016	1.561	1.561	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.773	-0.896	12.950	-20.880	-20.880	0.000	0.000	0.000	0.000
121	B	121	LYS	1	0.803	0.900	15.405	17.870	17.870	0.000	0.000	0.000	0.000
122	B	122	THR	0	-0.039	-0.025	17.121	1.349	1.349	0.000	0.000	0.000	0.000
123	B	123	GLY	0	0.064	0.028	17.787	0.861	0.861	0.000	0.000	0.000	0.000
124	B	124	ARG	1	0.796	0.878	16.203	18.982	18.982	0.000	0.000	0.000	0.000
125	B	125	GLN	0	-0.049	-0.027	21.411	1.194	1.194	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.024	0.013	21.037	0.610	0.610	0.000	0.000	0.000	0.000
127	B	127	ARG	1	0.879	0.951	23.728	11.998	11.998	0.000	0.000	0.000	0.000
128	B	128	GLU	-1	-0.877	-0.923	24.705	-12.079	-12.079	0.000	0.000	0.000	0.000
129	B	129	ASN	0	-0.007	-0.030	26.763	0.306	0.306	0.000	0.000	0.000	0.000
130	B	130	ALA	0	-0.007	-0.016	23.051	0.168	0.168	0.000	0.000	0.000	0.000
131	B	131	GLU	-1	-0.812	-0.864	22.085	-12.508	-12.508	0.000	0.000	0.000	0.000
132	B	132	ASP	-1	-0.865	-0.941	15.280	-20.501	-20.501	0.000	0.000	0.000	0.000
133	B	133	MET	0	-0.061	-0.029	18.063	0.689	0.689	0.000	0.000	0.000	0.000
134	B	134	GLY	0	-0.021	-0.003	14.954	0.220	0.220	0.000	0.000	0.000	0.000
135	B	135	ASN	0	-0.004	-0.013	12.780	-1.188	-1.188	0.000	0.000	0.000	0.000
136	B	136	GLY	0	0.024	0.012	12.797	-0.500	-0.500	0.000	0.000	0.000	0.000
137	B	137	CYS	0	-0.058	-0.010	13.499	1.123	1.123	0.000	0.000	0.000	0.000
138	B	138	PHE	0	0.009	-0.003	16.719	0.152	0.152	0.000	0.000	0.000	0.000
139	B	139	LYS	1	0.950	0.975	19.903	12.390	12.390	0.000	0.000	0.000	0.000
140	B	140	ILE	0	0.005	-0.004	23.287	0.109	0.109	0.000	0.000	0.000	0.000
141	B	141	TYR	0	-0.071	-0.052	25.354	0.366	0.366	0.000	0.000	0.000	0.000
142	B	142	HIS	0	0.030	0.033	29.170	0.063	0.063	0.000	0.000	0.000	0.000
143	B	143	LYS	1	0.924	0.945	30.738	8.248	8.248	0.000	0.000	0.000	0.000
144	B	144	CYS	0	-0.038	0.015	28.654	-0.300	-0.300	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.823	-0.909	30.260	-9.694	-9.694	0.000	0.000	0.000	0.000
146	B	146	ASN	0	0.020	-0.006	30.139	-0.725	-0.725	0.000	0.000	0.000	0.000
147	B	147	ALA	0	0.048	0.036	30.135	-0.301	-0.301	0.000	0.000	0.000	0.000
148	B	149	ILE	0	0.017	0.006	24.996	-0.471	-0.471	0.000	0.000	0.000	0.000
149	B	150	GLU	-1	-0.965	-0.992	26.000	-10.996	-10.996	0.000	0.000	0.000	0.000
150	B	151	SER	0	-0.062	-0.035	27.278	-0.235	-0.235	0.000	0.000	0.000	0.000
151	B	152	ILE	0	0.018	0.011	22.424	-0.302	-0.302	0.000	0.000	0.000	0.000
152	B	153	ARG	1	0.874	0.955	22.420	12.001	12.001	0.000	0.000	0.000	0.000
153	B	154	ASN	0	-0.025	0.003	23.274	-0.376	-0.376	0.000	0.000	0.000	0.000
154	B	155	GLY	0	-0.028	-0.002	24.852	0.098	0.098	0.000	0.000	0.000	0.000
155	B	156	THR	0	-0.084	-0.063	25.623	0.354	0.354	0.000	0.000	0.000	0.000
156	B	157	TYR	0	-0.027	-0.019	26.566	0.338	0.338	0.000	0.000	0.000	0.000
157	B	158	ASP	-1	-0.873	-0.940	28.553	-9.792	-9.792	0.000	0.000	0.000	0.000
158	B	159	HIS	0	-0.046	-0.046	28.308	-0.187	-0.187	0.000	0.000	0.000	0.000
159	B	160	ASP	-1	-0.841	-0.919	30.183	-9.504	-9.504	0.000	0.000	0.000	0.000
160	B	161	VAL	0	-0.059	-0.020	33.804	0.242	0.242	0.000	0.000	0.000	0.000
161	B	162	TYR	0	0.011	-0.007	31.218	0.245	0.245	0.000	0.000	0.000	0.000
162	B	163	ARG	1	0.929	0.989	30.007	10.018	10.018	0.000	0.000	0.000	0.000
163	B	164	ASP	-1	-0.909	-0.956	33.167	-8.605	-8.605	0.000	0.000	0.000	0.000
164	B	165	GLU	-1	-0.904	-0.951	34.563	-9.172	-9.172	0.000	0.000	0.000	0.000
165	B	166	ALA	0	-0.005	0.001	29.792	-0.052	-0.052	0.000	0.000	0.000	0.000
166	B	167	LEU	0	0.001	-0.006	30.910	-0.162	-0.162	0.000	0.000	0.000	0.000
167	B	168	ASN	0	-0.045	-0.012	32.810	0.150	0.150	0.000	0.000	0.000	0.000
168	B	169	ASN	0	-0.056	-0.040	32.609	0.266	0.266	0.000	0.000	0.000	0.000
169	B	170	ARG	1	0.740	0.858	26.361	11.664	11.664	0.000	0.000	0.000	0.000
170	B	171	PHE	0	-0.093	-0.051	29.600	-0.083	-0.083	0.000	0.000	0.000	0.000
171	B	172	GLN	0	-0.013	0.003	33.685	0.397	0.397	0.000	0.000	0.000	0.000
172	B	173	ILE	-1	-0.967	-0.971	35.364	-8.406	-8.406	0.000	0.000	0.000	0.000

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