pH7    
Atom(NOV)
Residue
Occupancy(%)
Distance(Å)
Angle(degree)
N
GLU235
22.2
2.761±0.10
48.77±9.29
N
GLU235
86.05
2.826±0.09
17.34±10.25
O2
GLU340
21.6
2.893±0.08
48.17±9.00
O2
GLU340
99.9
2.567±0.08
14.74±8.77
O3
TRP179
31.9
2.906±0.06
33.89±8.89
O3
GLU340
55.6
2.813±0.11
16.96±7.82
O4
TRP381
41.75
2.895±0.07
35.60±10.46
O4
ASP127
99.35
2.642±0.10
13.03±7.19
O5
ASN396
35.95
2.890±0.07
20.65±12.66
O5
ASP127
99.15
2.596±0.09
15.96±8.90
pH5
Atom(NOV)
Residue
Occupancy(%)
Distance(Å)
Angle(degree)
N
GLU235
94.55
2.796±0.08
15.24±7.96
O2
GLU340
89.15
2.747±0.10
33.25±12.33
O2
GLU235
100
2.533±0.07
11.92±6.51
O3
ASP127
27.3
2.798±0.11
16.17±9.41
O3
ASP127
47.7
2.798±0.11
23.04±11.68
O4
ASP127
65.45
2.721±0.10
14.85±8.39
O4
ASN396
26.75
2.691±0.11
16.17±9.42
O5
ASN396
16.15
2.715±0.12
19.36±11.51
pH5X
Atom(NOV)
Residue
Occupancy(%)
Distance(Å)
Angle(degree)
N
GLU235
95.25
2.793±0.09
17.61±9.07
O2
GLU340
24.1
2.833±0.13
35.79±14.04
O2
GLU340
93.85
2.639±0.11
18.34±10.24
O3
ASP127
86.15
2.757±0.11
14.20±7.83
O4
TRP381
34.35
2.896±0.07
32.78±11.49
O4
ASN396
96.7
2.704±0.11
17.69±9.14
O5
ASN396
49.85
2.886±0.07
21.07±10.67
Table 3: Distances and angles between the atoms of NOV and the active residues considered to form H-bonds (mean ± S.D. Å and degree, respectively). Occupancy percentage is the duration of a H-bond over simulation time. The atom-residue pairs of occupancy > 10% are presented here.