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Generating averaged coordinates

It may also be useful to have a set of averaged coordinates derived from a protein structural family. This makes it possible to see what portions of the structure are common to all members of the family (i.e. the common core). The program AVESTRUC takes the output from STAMP (i.e. an aligned family of protein structures), and generates a PDB file containing averaged coordinates for the common core as identified by STAMP. For example, to generate the averaged coordinates for the aspartic proteinase domains one needs to type:

avestruc -f ac_prot.8 -o ac_prot_ave.pdb

The file ac_prot_ave.pdb will contain a set of averaged atoms taken by averaging the coordinates for those positions within the file ac_prot.8 that are found to be structurally equivalent. To obtain a poly Alanine set of coordinates (i.e. including main chain and coordinates), type:

avestruc -f ac_prot.8 -o ac_prot_ave.pdb -polyA

Note that this will only work if all main chain atoms are found in the file (i.e. it won't work if the PDB files contain only atoms).



Rob Russell and Geoff Barton