Figure 1

The illustration of the LMS fit between two conformations (RAN): 1byu (light gray) and 1rrp (dark gray). First, an initial subset is selected using the LMS algorithm, as shown in (a). Next, we iteratively add one pair of points with the smallest residual and refit two conformations to the updated subset using the standard RMSD fit. The subset at 10th iteration is shown in (b). The final subset using the forward search is shown in (c). The remaining points are regarded as outliers that are not used for computation of the final superposition. The superposition results using the LMS and RMSD fit are given in (d) and (e), respectively. Arrows denote regions with improved fit.