::!\bin\sh :: Calculate an Fo-Fc map and find position of significant peaks :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: :: Add Fc and Phic to the reflection file :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: sfall xyzin %TOXD%\toxd.pdb hklin %TEMPRES%\toxd_phase_mir.mtz hklout %TEMPRES%\toxd_fc < %SCRIPTWIN%\fofcmap1.dat :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: :: Scale the Fc's to the Fo's :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: rstats hklin %TEMPRES%\toxd_fc hklout %TEMPRES%\toxd_fofc < %SCRIPTWIN%\fofcmap2.dat sigmaa hklin %TEMPRES%\toxd_fofc hklout %TEMPRES%\toxd_fofc_sa < %SCRIPTWIN%\fofcmap3.dat :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: :: Calculate the "2Fo-Fc map for an asymmetric unit :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: fft hklin %TEMPRES%\toxd_fofc_sa mapout %TEMPRES%\toxd_2fofc.map < %SCRIPTWIN%\fofcmap4.dat :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: :: Extend the difference map to cover the molecule + 4 Ang :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: mapmask mapin %TEMPRES%\toxd_2fofc.map mapout %TEMPRES%\toxd_2fofc_ext.map xyzin %TOXD%\toxd.pdb < %SCRIPTWIN%\fofcmap5.dat :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: :: Calculate the difference map for an asymmetric unit :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: fft hklin %TEMPRES%\toxd_fofc_sa mapout %TEMPRES%\toxd_fofc.map < %SCRIPTWIN%\fofcmap6.dat :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: :: Extend the difference map to cover the molecule + 4 Ang :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: mapmask mapin %TEMPRES%\toxd_fofc.map mapout %TEMPRES%\toxd_fofc_ext.map xyzin %TOXD%\toxd.pdb < %SCRIPTWIN%\fofcmap5.dat :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: :: Find position of significant peaks (more than 3.5 sigma) in extended map :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: peakmax mapin %TEMPRES%\toxd_fofc_ext.map xyzout %TEMPRES%\toxd_fofc.peaks < %SCRIPTWIN%\fofcmap7.dat :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: :: Which residues are near (within 3.5 Ang) these peaks? :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: watpeak xyzin %TOXD%\toxd.pdb peaks %TEMPRES%\toxd_fofc.peaks xyzout %TEMPRES%\toxd_watpeaks.pdb < %SCRIPTWIN%\fofcmap8.dat