Table 1.

Main biochemical interactions of atoms and residues in the proteins[49,51,52]

Residue Name	Interactions
THR	HBD: OG1 (OH)
SER	HBD: OG (OH)
GLN	HBA: NE2 (NH2)
ASN	HBA: ND2 (NH2)
TYR	HBA: O – HBD: N, OH – CR: CE1, CE2, CD1, CD2, CZ, CG
CYS	Sul: SG (SH)
MET	vdW: CE (CH3) – Sul: SD (S-CH3)
ALA	vdW: CB (CH3)
PRO	vdW: CB (CH2), CD (CH2), CG (CH2)
LEU	vdW: CD1 (CH3), CD2 (CH3), CG (CH)
VAL	vdW: CG1 (CH3), CG2 (CH3), CB (CH)
ILE	vdW: CD1 (CH3)
ASP	HBA: OD1(C = O) – Ion(−): OD2 (OH)
GLU	HBA: OE1(C = O) – Ion(−): OE2 (OH)
LYS	Ion(+): NZ (NH3)
ARG	Ion(+): NH1 (NH2) trans, NH2 (NH2) cis
HIS	Ion(+): NE1 (NH2) trans, NE2 (NH2) cis – CR: CD1, CE1, CD2, CE2, CG
PHE	CR: CG, CD1, CE1, CZ, CE2, CD2
TRP	HBD: NE1 (NH) – CR: CD2, CE2, CZ2, CH2, CZ3, CE3
TYR	HBD: OH – CR: CD1, CE1, CE2, CZ, CD2, CG
GLY	No participation

Abbreviations used:HBA: Hydrogen bond acceptor, HBD: Hydrogen bond donor, vdW: van der Waals interaction, Ion: Ionic interaction, Sul: Sulfur interaction.