Omega angles and cis trans peptides =================================== The peptide bond is "almost" a double bond, and peptides can therefore be either cis or in the trans conformation. This means that the angle ω of the peptide has a few discrete values. Due to steric hindrance trans peptides in nature are found significantly more often than cis. But in real life (almost) there are always deviations from the rules ;). Questions: - how many cis, how many trans peptides are there in PDB archive structures? Which more frequent? What is the ratio of their frequencies? - is the frequency ratio of cis/trans peptides the same for all amino acids (a.r.)? If not, which ones have different cis/trans ratios? Which ones? Why? - What are the acceptable values of the ω angle? What are the meanings distribution about these "typical" values? How likely deviation from these "typical" values? What statistical parameters best suited to answer these questions? As these parameters belongs to various a.r., various a.r. to follow? * (additional harder question): Knowing cis/trans peptides frequencies, estimate the energy difference (kJ/mol) of these conformations. Program: This research requires a program that reads PDB archive files and determines and outputs the values of the angle ω and identifies whether the residue is CIS, or TRANS.