Table 5.

Hydrogen bond occupancies for all the model glycopeptides systems from HREX simulations. The occupancies are classified into intra-protein, intra-sugar and sugar-peptide hydrogen bonds.

Comp	Protein	Sugar			Sugar-Peptidea
	O..HN	O4..HO3	O5..HO6	O2..HO3	O1..HN	O1..HNT	Osug..HN	HO6..O	O5..HNT	HO2..O1
1	0.037	0.143	0.036	---	0.178	0.020	0.002	---	---	---
2	---	0.133	0.045	---	0.190	---	0.001	---	---	---
3	0.103	0.136	0.034	---	0.133	0.031	---	0.022	0.034	---
4	---	0.148	0.079	---	0.237	0.014	0.052	0.093	0.004	---
5	0.133	0.020	0.102	0.039	0.120	0.052	---	0.055	0.072	---
6	---	0.022	0.207	0.038	0.228	0.029	---	0.240	0.018	---
7	0.120	0.018	0.092	---	0.060	0.055	0.036	0.011	0.060	---
8	---	0.016	0.250	---	0.284	0.019	0.054	0.331	0.002	---
9	0.086	0.031	0.110	0.106	0.055	0.025	---	---	---	---
10	---	0.030	0.108	0.107	0.166	0.003	---	---	---	---
11	0.216	0.020	0.089	0.153	0.028	0.126	---	0.003	0.136	0.060
12	---	0.019	0.212	0.157	0.227	0.023	---	0.195	0.016	0.110
13	0.142	0.132	---	0.036	0.087	0.036	---	---	---	0.113
14	---	0.142	---	0.034	0.227	0.003	---	---	---	0.127

^aFor the sugar-Peptide H-bonds the sugar atom is listed first followed by the peptide atom in the heading.

^bH-bond occupancies > 0.1 are presented in bold letters.