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There appears to be only very scant documentation on what the -m (or --mutation) flag does or how it is used. As far as I can tell it is only documented in the propka3 command's help text, which says:
specifying mutation labels which is used to modify <filename> according to, e.g. N25R/N181D (default: None)
When I read this it sounds to me like propka will apply the indicated mutation(s) to the specified PDB file and then make a pKa prediction on that mutant structure. In practice, however, this option appears to be doing nothing. For example, here I am calling it with the intention to mutate Asn-64 in my file "stability.pdb" to an aspartate residue:
The above diff produces no output; the files are identical. There's no terminal output from propka either, and I can't identify any other files that have been changed. I've also tried this with various syntax changes and settings for the equally mysterious --mutator and --mutator-option flags, to no avail. So: what does the -m option do, and does propka3 in fact have a built-in protein mutator function that does what I think -m is supposed to do?
Here's the relevant snippet of stability.pdb, for reference:
...
ATOM 1048 C GLU 63 25.715 34.942 24.698 1.00 0.00 C
ATOM 1049 O GLU 63 25.005 34.225 23.942 1.00 0.00 O
ATOM 1050 N ASN 64 25.426 35.095 25.967 1.00 0.00 N
ATOM 1051 H ASN 64 26.032 35.695 26.508 1.00 0.00 H
ATOM 1052 CA ASN 64 24.320 34.531 26.702 1.00 0.00 C
ATOM 1053 HA ASN 64 24.145 33.483 26.460 1.00 0.00 H
ATOM 1054 CB ASN 64 24.714 34.570 28.223 1.00 0.00 C
ATOM 1055 HB2 ASN 64 25.623 34.016 28.458 1.00 0.00 H
ATOM 1056 HB3 ASN 64 24.964 35.611 28.429 1.00 0.00 H
ATOM 1057 CG ASN 64 23.606 34.142 29.130 1.00 0.00 C
ATOM 1058 OD1 ASN 64 23.656 33.099 29.793 1.00 0.00 O
ATOM 1059 ND2 ASN 64 22.574 34.967 29.368 1.00 0.00 N
ATOM 1060 HD21 ASN 64 21.896 34.772 30.091 1.00 0.00 H
ATOM 1061 HD22 ASN 64 22.422 35.864 28.929 1.00 0.00 H
ATOM 1062 C ASN 64 23.018 35.254 26.387 1.00 0.00 C
ATOM 1063 O ASN 64 21.927 34.661 26.240 1.00 0.00 O
ATOM 1064 N SER 65 23.061 36.540 26.170 1.00 0.00 N
ATOM 1065 H SER 65 23.948 36.984 25.980 1.00 0.00 H
...
The text was updated successfully, but these errors were encountered:
There appears to be only very scant documentation on what the
-m
(or--mutation
) flag does or how it is used. As far as I can tell it is only documented in the propka3 command's help text, which says:When I read this it sounds to me like propka will apply the indicated mutation(s) to the specified PDB file and then make a pKa prediction on that mutant structure. In practice, however, this option appears to be doing nothing. For example, here I am calling it with the intention to mutate Asn-64 in my file "stability.pdb" to an aspartate residue:
The above
diff
produces no output; the files are identical. There's no terminal output from propka either, and I can't identify any other files that have been changed. I've also tried this with various syntax changes and settings for the equally mysterious--mutator
and--mutator-option
flags, to no avail. So: what does the-m
option do, and does propka3 in fact have a built-in protein mutator function that does what I think-m
is supposed to do?Here's the relevant snippet of stability.pdb, for reference:
The text was updated successfully, but these errors were encountered: