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Supplementary Use of ARP/wARP 

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 $(3F_o-2F_c / 2mF_o-D_Fc,\alpha_c)$ map.

Richard J. Morris
1999-12-22