Hi Xplor-NIH community,
I calculated a family of 100 structures and got an average structure out of
10 lowest energies by using the script "anneal.py". So in the .stats file, I
have the following
sort fit
comparison
Filename: energy RMSD RMSD
anneal_80.pdb 35.36 0.590 1.253
anneal_33.pdb 37.44 0.653 1.275
anneal_61.pdb 39.44 0.836 1.394
anneal_10.pdb 39.56 0.985 1.544
anneal_78.pdb 40.81 0.890 1.473
anneal_59.pdb 41.40 0.870 1.511
anneal_89.pdb 42.95 1.034 1.501
anneal_40.pdb 43.11 0.594 1.363
anneal_98.pdb 43.68 0.682 1.399
anneal_29.pdb 43.77 1.090 1.654
average: 0.822 1.437
fit selection: name CA
comparision selection: not name H* and not resname ANI
Can anyone suggest How do I interpret the numbers in the last two columns in
the above output? My personal understanding is that the "fit' column
bascially calculates the RMSD of each structure with respect to the average
using CA ONLY and the "comparison" column does RMSD of each structure with
respect to the average using all heavy atoms (in my protein sample, 15N,
13C, O, S).
Is this correct?
One more little detail, what's ANI?
Thanks a lot
Xiaohu
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