TABLE 2.

HB occupancies at the active site

HB occupancies were calculated using VMD (53). Occupancies of >100 are obtained if multiple HBs are formed between two residues. Values with an asterisk are significant according to nonoverlapping standard deviations.

Pairs	7.4		7.4 NB-DNJ		7.4 NB-DNJ+		4.5 NB-DNJ+		4.5
	WT	N370S	WT	N370S	WT	N370S	WT	N370S	WT	N370S
127···179	9.3	55.5*	3.1	12.2*	0.1	0	0	0	11.6	24.3
127···396	42.3*	21.9	44.0*	15.4	43.6	42.2	44.5	47.1	39.1	23.2
312···366	12.1	16.5	9.8	9.8	14.2*	5.0	16.0*	10.1	10.3	8.2
312···370a	8.8*	0.1	8.9*	0.0	6.1*	0.0	9.9*	0.7	17.9*	0.0
315···366a	0.1*	0.1	0.1	0.0	0.1	0.	7.9*	2.7	0.3	17.7*
313···340a	100.8	114.9	97.5	113.0*	126.6*	115.0	115.6	114.8	77.4	119.9*
313···342a	27.6	41.7*	38.6*	31.5	55.5*	48.1	41.1*	36.2	15.2	21.6*

^a HB pairs with the most significant changes for the active site are shown.