*2.8. Alphafold2 Structure Prediction of Lacticaseicin 30 and Its Truncated Variants*

AlphaFold2 [36] running locally at an Ubuntu 20.04 workstation and the full\_dbs preset were used to predict structures based on the corresponding FASTA sequences of lacticaseicin 30, N-ter-lacticaseicin 30, N-ter-H1-lacticaseicin 30 and C-ter-lacticaseicin 30. AMBER99SB [37] relaxation and OpenMM [38] energy minimization were performed and the five models that were generated were ranked based on their pLDDT confidence score. The highest-ranked conformation was selected for each peptide and the structures were visualized using UCSF ChimeraX [39]. Structural alignments were also performed in ChimeraX using the maker command and the following default parameters: chain pairing:bb; Needleman–Wunsch alignment algorithm; BLOSUM-62 similarity matrix (Figure S1).
