MCCE Data Analysis
MCCE data analysis tools
fitpka.py
Fit the titration curve of an ionizable residue.
Syntax:
fitpka.py [-h] RES [RES ...]
Fit a titration of charged residues
positional arguments:
RES Charged residue names to plot, as in sum_crg.out or pK.out
optional arguments:
-h, --help show this help message and exit
Required input file
- sum_crg.out
Example:
Find the residue IDs:
$ cat sum_crg.out
pH 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14
NTR+A0001_ 1.00 1.00 1.00 1.00 0.99 0.96 0.70 0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00
LYS+A0001_ 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.97 0.78 0.27 0.04 0.00 0.00 0.00
ARG+A0005_ 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.97 0.80 0.38 0.08
GLU-A0007_ -0.00 -0.01 -0.07 -0.38 -0.84 -0.98 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
LYS+A0013_ 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.99 0.95 0.67 0.19 0.03 0.00
ARG+A0014_ 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.99 0.94 0.66 0.19
HIS+A0015_ 1.00 1.00 1.00 1.00 1.00 0.98 0.83 0.36 0.06 0.01 0.00 0.00 0.00 0.00 0.00
ASP-A0018_ -0.01 -0.10 -0.49 -0.89 -0.99 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
TYR-A0020_ -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.09 -0.32 -0.73
ARG+A0021_ 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.99 0.91 0.59 0.22
TYR-A0023_ -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.06 -0.32 -0.76 -0.96 -0.99 -1.00
LYS+A0033_ 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.97 0.78 0.27 0.05 0.01 0.00
GLU-A0035_ -0.00 -0.00 -0.01 -0.03 -0.12 -0.46 -0.88 -0.98 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
ARG+A0045_ 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.99 0.91 0.56 0.21
ASP-A0048_ -0.03 -0.21 -0.69 -0.95 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
ASP-A0052_ -0.00 -0.01 -0.07 -0.44 -0.84 -0.95 -0.99 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
TYR-A0053_ -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00
ARG+A0061_ 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.98 0.90 0.57
ASP-A0066_ -0.03 -0.20 -0.68 -0.93 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
ARG+A0068_ 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.99 0.95 0.76 0.34
ARG+A0073_ 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.98 0.85 0.39 0.09
ASP-A0087_ -0.01 -0.08 -0.44 -0.88 -0.98 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
LYS+A0096_ 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.96 0.76 0.33 0.08 0.02 0.01
LYS+A0097_ 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.98 0.85 0.40 0.08 0.01 0.00
ASP-A0101_ -0.00 -0.00 -0.01 -0.09 -0.51 -0.91 -0.99 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
ARG+A0112_ 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.98 0.87 0.43 0.09
ARG+A0114_ 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.99 0.94 0.63 0.17
LYS+A0116_ 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.97 0.75 0.27 0.05 0.01 0.00 0.00
ASP-A0119_ -0.00 -0.00 -0.03 -0.19 -0.71 -0.96 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
ARG+A0125_ 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.99 0.90 0.55 0.13
ARG+A0128_ 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.99 0.97 0.79 0.31
CTR-A0129_ -0.00 -0.04 -0.29 -0.75 -0.96 -0.99 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
----------
Net_Charge 18.93 18.34 16.22 13.47 11.05 9.70 8.68 7.57 7.01 6.38 4.53 1.82 -0.64 -4.61 -9.32
Protons 18.93 18.34 16.22 13.47 11.05 9.70 8.68 7.57 7.01 6.38 4.53 1.82 -0.64 -4.61 -9.32
Electrons 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00Fit the titration curves of residue GLU-A0035_ and ASP-A0052_:
fitpka.py GLU-A0035_ ASP-A0052_
