Electronic circular dichroism spectroscopy of proteins - electrostatic potential data for BPTI

Electrostatic potentials computed by the APBS code using the CHARMM force field for the X-ray structure (PDB: 5pti) and NMR frames 3, 5, and 17 (PDB: 1pit) of BPTI. Four Tyr residues were considered for each structure: Tyr10, Tyr21, Tyr23 and Tyr35.Atoms starting at the beta carbon atom (CB atom) to the atom at the end of the side chain in the Tyr residue of interest had their atomic charge and radius field parameters set to zero in the APBS input PQR file.The 16 files are in the OpenDX scalar data format../zeroTyr10 contains four .dx files for Tyr10./zeroTyr21 contains four .dx files for Tyr21./zeroTyr23 contains four .dx files for Tyr23./zeroTyr35 contains four .dx files for Tyr35