probe2rins.py

probe2rins.py analyses a Probe output file, extracts all contacts involving any seed atoms, and prepares res_atoms.dat files for the model trimming.

Help message 

usage: probe2rins.py [-h] [-f PROBEFILE] [-s SEED]

Generate interaction information from probe file. Usage: probe2rins.py -f probe_file -s seed

options:
  -h, --help           show this help message and exit
  -f PROBEFILE         probe_file
  -s SEED, -seed SEED  seed for select RIN, in the format of "A:300,A:301,A:302"

Inputs

  • -f: Probe contacts file
    • Given as filename
    • Example: -f 2cht_h.probe
  • -s: Seed
    • Given as ch:ID pairs
    • Examples: -s A:203 or -seed A:301,A:302

Outputs

  • FG_probe_counts.dat: table listing probe contact counts with seed for each FG
  • res_atoms.dat: res_atoms file ranked by total contact count