Table 2 The hydrogen bonds at the Cas2-DNA interface with occupancy over 20%.

Base pair	PAM-absent system			PAM-present system
P_α/P_β^*	Protein	DNA	HDO^※	Protein	DNA	HDO
5/19	Cas2-Arg14-NH2	G5-O1P^α	31.17%	Cas2-Arg14-NH2	G5-O1P^α	24.20%
5/19	Cas2-Arg14-NE	G5-O1P^α	31.15%
6/18				Cas2-Arg14-NH1	C6-O2P^α	24.46%
8/16				Cas2′-Arg77-NH2	C16-O1P ^β	96.90%
9/15	Cas2-Arg16-NH1	T15-O2P^β	80.04%	Cas2-Arg16-NH1	T15-O2P^β	69.57%
	Cas2-Arg16-NH2	T15-O2P^β	73.43%	Cas2-Arg16-NH2	T15-O2P^β	53.05%
	Cas2′-Arg78-NH1	T15-O1P^β	62.13%	Cas2-Arg16-NH2	T15-O1P^β	24.72%
	Cas2′-Arg78-NE	T15-O1P^β	30.43%	Cas2′-Arg77-NH1	T15-O3′^β	90.00%
	Cas2′-Arg78-NH2	T15-O1P^β	25.17%	Cas2′-Arg78-NH2	T15-O1P^β	72.51%
10/14	Cas2-Asn10-N	C14-O2P^β	91.12%	Cas2-Asn10-N	C14-O1P^β	22.74%
10/14				Cas2-Asn10-ND2	C14-O2P^β	22.68%
11/13	Cas2-Arg77-NH2	C13-O1P ^β	51.23%	Cas2-Asn10-ND2	C13-O1P^β	23.70%
11/13	Cas2-Asn10-ND2	C13-O2P^β	30.17%
12/12	Cas2-Arg77-NH1	C12-O3′^β	36.97%
14/10	Cas2′-Arg16-NH2	C14-O2P^α	61.31%	Cas2′-Asn10-ND2	C14-O2P^α	28.25%
	Cas2′-Arg16-NH1	C14-O1P^α	56.71%
	Cas2′-Asn10-ND2	C14-O2P^α	33.47%
	Cas2′-Arg16-NH2	C14-O1P^α	23.00%
15/9	Cas2-Arg78-NH2	T15-O1P^α	73.49%	Cas2′-Arg16-NH2	T15-O2P^α	75.60%
	Cas2-Arg78-NE	T15-O1P^α	66.63%	Cas2′-Arg16-NH1	T15-O2P^α	61.19%
				Cas2-Arg77-NH1	T15-O3′^α	80.90%
				Cas2-Arg78-NH2	T15-O1P^α	85.36%
16/8				Cas2-Arg77-NH2	C16-O1P ^α	94.66%
19/5	Cas2′-Arg14-NE	G5-O1P^β	60.83%	Cas2′-Arg14-NE	G5-O1P^β	24.26%
19/5	Cas2′-Arg14-NH2	G5-O1P^β	60.33%	Cas2′-Arg14-NH1	G5-O1P^β	23.04%
20/4				Cas2′-Arg14-NH1	A4-O2P^β	39.31%

^*P_α/P_β is the abbreviation of the nucleotide position along α/β strand. ^※HDO is the abbreviation of hydrogen bond occupancy.
^αNucleotide base belonging to α strand of DNA. ^βNucleotide base belonging to β strand of DNA.
Hydrogen bonds in bold reflect the protein-DNA interactions involving Arg77.

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