Table 4 With protein QUBO state constraint violations by instance. For each peptide, the shot associated with the best MJ interaction is selected (out of 10 shots total). Overlaps and protein clash calculated for all relevant pairs \((i <j)\). % Satisfied (% Satis.) calculated as the number of conflicts observed divided by the total number of possible conflicts. Peptide residue count (# Peptide) includes main and side chain residues.
PDB ID | # Overlaps (% sat.) | # Protein clash (% sat.) | Cyclization |
|---|---|---|---|
3WNE | 0 (100.0%) | 0 (100.0%) | True |
5LSO | 0 (100.0%) | 0 (100.0%) | True |
3AV9 | 6 (95.0%) | 2 (99.6%) | False |
3AVI | 9 (92.5%) | 1 (99.8%) | True |
3AVN | 5 (95.8%) | 1 (99.8%) | False |
2F58 | 14 (89.7%) | 2 (99.8%) | True |
