The commands described in this section make use of the temperature factor
column as a 'flag' and are therefore not compatible with the
command (Section 9.5).
Normally, no weighting is applied during the fitting i.e. all atoms
are weighted equally. The
WEIGHT command causes the fitting to
be weighted by the mean of the B-values in the equivalent
atoms. Normally, you wouldn't use this with real B-values, but with
some other weight parameter (e.g. SSAP scores).
BWEIGHT command weights the fitting by the inverse of the
mean of the B-values in the equivalent atoms. This is useful for
genuine weighting by B-values (i.e. the mobile set atoms will be less
NOWEIGHT command switches off weighting.
Atoms can also be removed from consideration in the fitting and RMS
deviation calculations using temperature factors as a cutoff. The
BVALUE command allows you to specify a B-value cutoff and any
atoms with B-values greater than this value will be ignored
completely in both the fitting and RMS deviation calculations. The
B-value may not be higher than this value in either the reference set
or the mobile set. For example, if you specify , then atoms with
B-values greater than will be ignored.
By specifying a negative value for
BVALUE, you require that any
atoms with B-values less than the absolute value you specify will be
ignored. For example, if you specify , then atoms with B-values
less than will be ignored.
The value may be followed by an optional
parameter which restricts checking of B-values to the specified