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7. JOBTYPE energy_profile_table

This jobtype outputs a file (OUTPUT_PREFIX.energy_profile_table) which contains a table of interaction energies between sidechains and sidechains and the backbone. This may be useful for analyzing structures. Also note that the final pdb files generated by most jobs also include the energies on a per atom basis, as discussed above. The table generated by this job may be used as input for the InteractionViewer program for visualizing interactions graphically on the structure of the protein.

The format is as follows (for an n-residue protein):
        column/row #         0                 1               2            ...        n                n+1
                           bkbn-X            res(1)          res(2)         ...      res(n)           totals
                0        bkbn_bkbn        bkbn_res(1)      bkbn_res(2)      ...      bkbn_res(n)      bkbn_total
                1        res(1)_bkbn      res(1)_self      res(1)_res(2)    ...      res(1)_res(n)    res(1)_total
                2        res(2)_bkbn      res(2)_res(1)    res(2)_self      ...      res(2)_res(n)    res(2)_total
                                                     ...
                n        res(n)_bkbn      res(n)_res(1)    res(n)_res(2)    ...      res(n)_self      res(n)_total
totals        n+1        bkbn             res(1)_total     res(2)_total     ...      res(n)_total     total energy of structure

res(X)_self: internal and solvation energies for the residue of interest (diagonal)
res(X)_bkbn: interaction energy between bkbn and sidechain X
res(X)_res(Y): interaction energy between sidechains X and Y

These energies do not include any reference state values.

The default is REBUILD_FLAG 0; missing hydrogens are not built, and asn/gln/his residues are not flipped.

See examples/energy_profile_table/ for sample input and output.

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