Table 2.

Hydrogen bond occupancies and frame counts for native and deamidated sidechains at Asn¹⁰⁵² of α1(I) and Asn⁹⁸³ of α2(I).

Acceptor/Donor Atoma	Trailing Strand		Middle Strand		Leading Strand
	Frames	Occupancy	Frames	Occupancy	Frames	Occupancy
N OD1	20781	0.83	21762	0.87	31502	1.26
N HD21	9753	0.39	9921	0.40	9129	0.37
N HD22	11447	0.46	11256	0.45	12395	0.50
n(D) OD1	57158	2.29	49515	1.98	61687	2.47
n(D) OD2	47961	1.92	54397	2.18	64314	2.57

^aPanel B in Fig. 4 shows the locations of hydrogen bonding

^bThe frames count is the number of instances in which the hydrogen bonding was found during the trajectory. Occupancy is defined as the percentage one hydrogen bond donor is within a distance of 3.0 Å and an angle cutoff of 135° of one hydrogen bond acceptor. Occupancies >1 occur when an atom hydrogen bonds to multiple waters at the same time satisfying the above criteria.