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After restrained refinement is complete and before using the graphics it is worth knowing
which parts of the model should be corrected.
ARP/wARP can be used for this purpose.
arp_warp << eof
FILES CCP4 XYZIN input_coordinates MAPREMOVE 3Fo-2Fc_map_file XYZOUT temp
MODE UPDATE ALLATOMS
CELL number number number number number number
SYMMETRY number/string
RESOLUTION number number
REMOVE ATOMS 50 CUTSIGMA 1.0
END
eof
The output of this job will contain a list of the 50 worst (from ARP/wARP 's point of view)
atoms which do not agree with the electron density. These atoms should be inspected first.
The input MAPREMOVE should be the
map.
Richard J. Morris
1999-12-22