BLUE STAR STING values for the Accessible Surface Area for isolated amino acids

For each amino acid, four PDB files were searched for so that the selected (one of 20) amino acid was located at the C-terminal end. Then, we edited these files so that the C-terminal residue would be left isolated in the "vacuum".

Then, we used SurfV software and calculated the Accessible Surface Area (ASA).

Among those 4 files (for each of 20 amino acids) we identified the maximal and minimal values for the ASA. The difference (rounded to the higher integer number) between the two values (percentwise) was added to the higher of two ASA values. The numbers in the table below show the data which we obtained by applying the described procedure. The numbers in the last column (blue background color) are the values used by BLUE STAR STING as the ASA value for the amino acid in isolation. In JPD, we calculate the relative accessibility by dividing the calculated ASA for any amino acid within a inspected chain, by the value of the maximal ASA calculated by the above described procedure. We believe that this is much more convenient than taking the tabular data available in the literature, as the former one is a more realistic approach, based on the real experimental data within the environment of interest - a protein crystal.