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. Author manuscript; available in PMC: 2023 Oct 16.
Published in final edited form as: J Chem Inf Model. 2023 Sep 11;63(18):5701–5708. doi: 10.1021/acs.jcim.3c00773

Table 1:

Summary of protein-ligand complexes.

System Protein Ligand Total
atoms
atoms residues atoms dihedrals
1AJV60 3125 198 75 5 38325
1HPO61 3133 198 64 6 47712
2P95 62 4398 286 50 7 52477
3BE9 63 5451 328 48 2 60412