* often there is a coordinate-averaged and energy-minimised NMR model available, so you can use that * if not, you can use for example the one that gives the lowest RMSD or RMS(torsion differences) * or you can figure out which model is the "central" one (lowest rms(rmsd); can be done in lsqman) and use that * or you can compare it against all and quote ranges of RMSDd or RMS(torsion differences) it's not a good idea to coordinate-average (or torsion-average) the models yourself, since you can not subsequently minimise that model with inclusion of the nmr data --cd
This archive was generated by hypermail 2b29 : Tue Mar 20 2007 - 03:13:20 CST