Piecewise Quartic Molecular Surface (PQMS)

MSROLL calculates the PQMS surface of a protein molecule by describing the molecule with solid geometric forms.

The PQMS surface file is used by MSDraw to create solid surface images. However the image of the arcs only of the pqms surface, shown below, gives an idea of the junctions between the convex sperical portions and the concave "saddle" portions of a PQMS surface:

These results were obtained for 4pti by the following commands:

1. Get the PDB file

    getentry 4pti

2. Extract the ATOM records:

    extract pdb4pti.ent

(which creates a file called pdb4pti.cln containing only ATOM records)

3. Type the following command:

    msroll -m  pdb4pti.cln -p 1.4 -q prot.pqms -o arcs.iv

3. View the arcs.iv image with the following command:

    ivview arcs.iv

Last CSB Revision: Friday, 07-Feb-1997 16:43:44 EST