Table 3. Hydrogen bonds existing in Loop 2 (residues from 214 to 229) of wild-type NDM-1 and Y229W mutant, and their occupancies during the last 4 ns of MD simulations.

NDM-1			Y229W mutant
Donor	Acceptor	Occupancy (%)	Donor	Acceptor	Occupancy (%)
K214@ N	D212@OD1	84.14	K214@ N	D212@OD1	88.96
H261@ NE2	A215@O	90.19	H261@ NE2	A215@O	98.06
A215@ N	D212@O	99.55	A215@ N	D212@O	98.00
A224@ N	N220@O	99.76	——	——	——
D223@ N	N220@O	98.04	——	——	——
G222@ N	N220@OD1	85.64	——	——	——
——	——	——	W229@ N	D225@O	55.38
——	——	——	H228@ N	D225@O	53.72
E227@ N	D225@OD1	99.10	——	——	——
H228@ N	D225@OD1	99.43	——	——	——
D225@ N	G188@O	99.45	——	——	——
——	——	——	A230@ N	T226@O	85.96
——	——	——	T226@ OG1	L269@O	57.93
S232@ N	H228@O	96.63	S232@ N	H228@O	98.58
A231@ N	H228@O	60.30	——	——	——
Y229@ OH	L209@O	99.83	W229@ NE1	L209@O	98.75
A233@ N	Y229@O	93.83	A233@ N	W229@O	96.86

Only H-bonds with occupancies >50% are shown.

—— Not observed.