Before revision:  Theoretical EPR spectra calculated from opportunely selected MD frames showing interactions between the MTSL and residues of the protein were seen to be in good agreement with the experimental EPR spectrum , indicating a predominance of some conformational states of the full spin-labelled system.
After revision:  Theoretical EPR spectra calculated from opportunely selected MD frames showing interactions between the MTSL and residues of the protein characterized by different polarity. The comparison between the theoretical and experimental 9 GHz and 94 GHz EPR spectra revealed that some fits were in good agreement with the experimental EPR spectrum , indicating a predominance of some conformational states of the full spin-labelled system.