Menu block "TRACE" contains items, which perform automated model building and chain tracing. User has to choose the range of a function application: working segment, key active or clicked history atoms.
Menu block "TRACE" is loaded with MAIN_CMDS:load_trace.com.
See also MAIN_DOC:build/new_struc.html.
Redraws a previously generated skeleton in order to enable its manual editing.
Redraws a previously generated skeleton and the hybrid model in order to enable the hybrid model manual rebuilding, minimization, refinement of phasing.
Redraws the current polya ALA model.
Robert Huber jobs.
This is a single click function, which combines all steps of automated model building. It is not really implemented yet.
Configure it with the MAIN_CONF:create_roh_jobs.pl.
Locates adjacent origin(s) of molecule(s).
Generates skeleton around the current selection with box expanded 15 grid points from the current active map.
Re-generates skeleton in the same box as defined baove only at different contouring level.
Assignes secoondary structure elements and connections to skeleton. Secondary structures are yellow, main chain straces green.
Repeats the "TRC_SKEL" step and builds hybrid model (sp3 fragments) along the main chain trace.
MAIN_CMDS:trace_3angl.cmds macro does it.
Build poly alanine model along the hybrid model.
MAIN_CMDS:trace_chain.cmds macro does it.
Moves fragments around applying crystal symmetry operators to position them into a asymmetric unit.
MAIN_CMDS:trace_symm_overlaps.cmds macro does it.
Merge overlapping fragments into the best unique trace.
This is still work in progress.
Trace side chains - find the best residue fitting the density and geometry constraints.
Currently only amino acid residues are supported.
MAIN_CMDS:trace_side.cmds macro does it.