Generating the full molecule from a protomer


There are some CNS task files which can be used to manipulate coordinates. To apply the NCS (realspace) operators to a protomer to generate the full molecule the realspace_transform.inp task file can be used. First the molecule must be duplicated and each protomer assigned a unique segid. This is performed with the merge_structures.inp task file:

     cns_solve < merge_structures.inp > merge_structures.out

The newly generated molecules can then be transformed by application of the NCS operators with the realspace_transform.inp task file:

     cns_solve < realspace_transform.inp > realspace_transform.out

In this example the new PDB file contains the dimer present in the asymmetric unit.

Script to run this tutorial

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