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. 2004 Jul 31;25(11):1857–1864. doi: 10.1016/j.peptides.2004.06.018

Table 4.

Atomic charges and coordinates of six atoms on the both sides of peptide bond Gln–Ser in the octapeptide

	Glutamine side			Serine side
	C_α	C(CO)	O(CO)	C_α	N(NH)	H(NH)
q^ESP (gas)^a	0.0247	0.7706	−0.6743	−0.0128	−0.8343	0.4120
q^ESP(M^pro)^b	0.0805	0.8074	−0.6545	−0.2073	−0.8689	0.4212
X (Å)	−34.348	−34.698	−34.813	−34.916	−34.878	−34.732
Y (Å)	14.691	15.100	16.316	14.399	14.156	13.185
Z (Å)	−2.681	−4.041	−4.254	−6.348	−4.998	−4.769

^a

Atomic charges in the gaseous phase.

^b

Atomic charges in SARS CoV M^pro background charges.