[dev] quickest way to determine bond distance between polymeric-bonded residues in Pose/Conformation

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    • January 18, 2018 at 8:26 pm #2835
      Anonymous

        Hi,

        I’m trying to determine the bond lengths between consecutive residues in a Pose/Conformation, to determine whether they are actually close enough to be bonded, or if there is a gap between the residues that needs to be closed or filled in. Is there a straightforward way to do this?

        Thanks

      • January 30, 2018 at 4:29 pm #14015
        Anonymous

          There’s actually a bit of code in Rosetta which does something similar already. It’s not encapsulated in an easy-to-use form, but you can potentially crib from it.

          This is the code in PoseFromSFRBuilder::build_initial_pose() which handles the `-missing_density_to_jump`. The core of this is as follows: 


          
core::Real bondlength = ( prev_rsd.atom( prev_rsd.upper_connect_atom() ).xyz() -
          
this_rsd.atom( this_rsd.lower_connect_atom() ).xyz() ).length();
          
if ( bondlength > 3.0 ) {
          
// Add TRUNC_VARIANT, as appropriate
          
}

          (Yes, that 3.0 is hard-coded)

          Alternatively, you could run with the -missing_density_to_jump option on, and look for residues with the UPPERTERM_TRUNC_VARIANT and LOWERTERM_TRUNC_VARIANT.

           

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