TABLE 7.

Average major groove and minor groove widths for all PX molecules

Molecules		Major groove width (Å)	Minor groove width (Å)
PX55	Helix1	12.5 ± 2.1	5.48 ± 2.0
	Helix2	13.32 ± 1.8	5.44 ± 1.8
PX65	Helix2	13.93 ± 2.1	6.43 ± 2.0
	Helix2	13.93 ± 2.0	6.27 ± 2.4
PX75	Helix1	13.48 ± 2.8	6.35 ± 2.1
	Helix2	13.68 ± 2.2	5.63 ± 1.6
PX85	Helix1	16.52 ± 3.9	5.49 ± 3.0
	Helix2	15.1 ± 3.4	5.55 ± 2.5
PX95	Helix1	16.83 ± 3.7	5.78 ± 3.2
	Helix2	14.7 ± 3.6	6.88 ± 3.2

The data have been averaged over the last 200 ps of the 2.5-ns MD runs.