Not only distribution of amino acid at a specific position inside an alignment is important but also knowledge about the three-dimensional structure and their implication on the function is crucial.
As written in our theory section, we used a normal mode analysis based on the bio3d package developed by The Grant Lab. Using 'igem_NMA' we can validate motion of protein by using different force fields described in the corresponding R documentation. These will be automatically compared and relative residual cross correlation matrix will be plotted indicating a positive or negative correlation. Atomic fluctuations and deformation energy will also be quantified and saved as a pdb-file. Using the provided trajectory analysis calculation will enable calculation of RMSD and RMSF. Another interesting option would be computation of distance calculation between two different chains, ligand or chain and the absolute distance between all atoms inside a pdb as a distance matrix. General structural information like Torsion/Dihedral analysis can also be plotted easily.