Improving Alignments

The alignments generated by the software can be improved by right clicking on an embedding in the results tree and selecting Refine Alignment. This will launch the alignment-refinement widget:

The goal of this widget is to allow you to improve an alignment by forcing atoms in the embedding closer to atoms in the reference molecule. This is done by setting up an atom-atom correspondence between the two molecules (assigning atoms in the aligned structure to atoms in the reference structure) and then clicking the Refine Alignment button to run the refinement. The updated alignment will be displayed in PyMol and its important parameters (energy, shape score, and RMSD) will be displayed in the widget:

When the alignment-refinement widget first opens, a starting atom-atom correspondence will be automatically generated based on proximity of atoms in the alignment to those in the reference molecule. This correspondence is displayed in the correspondence table using atom indices and in PyMol using distance monitors to connect corresponding atoms. Clicking on a row in the correpondence table will cause the selected atom-atom correspondence to be highlighted in PyMol using atom picks (large spheres). If an atom in the alignment has no correspondence, selecting its row will highlight only that atom in PyMol.

Clicking the Clear Correspondences button will clear all current atom-atom correspondences and allow you to start afresh.

Some notes about atom-atom correspondences:

In general, there does not need to be a correspondence for every atom in the alignment molecule.
To add new atoms to the atom-atom correspondence, or to alter an existing correspondence, pick one atom in the alignment and one atom in the reference molecule, then click the Connect Picked Atoms button.
To clear an existing correspondence, simply click the Clear Current button in that row of the correspondence table.
Left clicking on the column headings in the correspondence table will sort the table by the contents of that column, clicking again will reverse the sort order. By sorting on the Reference Id column, you can group together all the alignment atoms that already have a correspondence established.

Once you are satisfied with the refined alignment, clicking the OK button will close this widget and add a new alignment to the results tree. The new alignment will be selected. Clicking the Cancel button will close the widget and discard the current refined alignment; the original alignment in the results tree will not be altered.