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Conversely, nine of the 13 point mutations accumulated 4 8 Å from the catalytic triad, in the second shell of residue interactions.
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Two residues are considered neighbors if, in at least 50% of the models generated, one of their heavy atom distances is smaller than 4 Å, in order to focus on the first shell of residues around the SSE.
Interestingly, His48 forms a clear dyad with Asp117 in the second shell of residues around the active site.
The tunnel entrance refers to the first shell of residues that define the tunnel and have contact with the bulk solvent.
The mutations that generated a higher-stability variant of SA were in the second shell of residues around biotin, pointing to the difficulty of optimizing this kind of high-affinity interaction computationally.
Since generally proteins contain the core hydrophobic residues which are surrounded by a shell of hydrophilic residues, it is possible that the PWX (L/V) motif is important for the maintenance of tertiary structure of the peptide [36].
The β-sheet core is dominated by small hydrophobic residues, surrounded by a shell of larger such residues with the occasional tyrosine embedded.
The cluster is deeply buried and surrounded by a protective shell of conserved aromatic residues (Supplementary Figure S5A and B).
By mapping conserved positions onto the structure we recover the starting pattern of conserved β-sheet core, a shell of larger hydrophobic residues around this, and tyrosines at medium exposure.
The gas yield obtained was 1.66, 1.85 and 1.71 N m3/kg of residue for almond shell peel, almond shell and almond tree pruning, respectively.
We designed PEG-modified dendrimers having a shell of hydrophobic amino acid residues in the peripheral moiety of the dendrimer to increase their encapsulation ability.
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