The scripts and input files that accompany this demo can be found in the
demos/protocol_captures
directory of the Rosetta weekly releases.
This is a protocol capture, and represents the protocol at a fixed point in time. It may not work with the current version of Rosetta.
bcl svn revision: 4351 A plot can be made with angles of chi1 and chi2 on the x and y axes. The plot shows the frequency with which a given chi1/chi2 angle pair is sampled by rosetta for a given mtssl mutant. The dark black box shows the native chi1 and chi2 angles +- 30 degrees. The light grey boxes show the chi1/chi2 angles that are contained in the rotamer library. In order to make a plot for a set of models of a single mutant of lysozyme, the command below can be used. bin/bcl.exe AnalyzeRestraintAgreement -pdb_list input/pdbs.ls -analysis_prefix chi_angle_pair_distr_ -analysis_type_enumerated 'ChiAnglePairDistribution ( filename_postfix=.ChiAnglePairDistribution,histogram_binsize=30,collector_type=CollectorAAType ( aa_list ( methanesulfonothioate ) ) ,chi_angle_a=e_One, chi_angle_b=e_Two,set_title_and_label=1,title=A082,show_color_box=0,font_size=10,x_pixels=350,y_pixels=350,reference_chi_filename=input/chi_boxes.txt,font=/usr/share/fonts/dejavu-lgc/DejaVuLGCSansMono.ttf, grey_scale=1, plot_ratio=nan, bins_per_tic=1, center_tics=0,min_z=0.0,max_z=0.5,normalize_histogram=1) ' -message_level Standard > & chi_angle_pair_distribution.log & To create the plot png gnuplot chi_angle_pair_distr_.ChiAnglePairDistribution will create AnalyzeChiAnglePairDistribution.gnuplot.png To get the percentage of models that agree with the native conformation, the below command line can be used. It calculates the percentage and counts of how frequently each proceeding chi angle is correctly recovered. For example, the recovery of chi3 is the rate of correctly recovering chi1 and chi2 and chi3. bin/bcl.exe AnalyzeRestraintAgreement -pdb_list input/pdbs.ls 0 -analysis_type_enumerated 'ChiAngleRecovery ( filename_postfix=.ChiAngleRecovery,collector_type=CollectorAAType ( aa_list ( methanesulfonothioate ) ) ,reference_chi_filename=input/native_chi.txt,tolerance=30,angle_unit=degree ) ' -analysis_prefix out_chi_recovery >& chi_angle_recovery.log & The generated text file contains the calculated numbers as well as the list of protein models which maximally fulfill the native chi angles. If there are no models which recover all 5 chi angles, the list of models will be the models which recover as many chi angles as possible. The generated file is out_chi_recovery.ChiAngleRecovery