Example: Print All Bonds of a Selected Set of Atoms

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Example: Print All Bonds of a Selected Set of Atoms

This example shows how to print all covalent bonds of residue 40 that deviate by more than 0.1 Å. It also provides information about the rms deviation of the selected bonds.

constraints interaction 
  ( residue 40 ) ( residue 40 ) 
end                    
print threshold=0.1 bonds

Xplor-NIH 2025-03-21