Disagreeable restraints

Atoms with very elongated ellipsoids should be inspected. However, cases where it is appropriate to introduce two discrete conformations will usually be found when the residues mentioned in the list of disagreeable restraints are inspected. 

Building of the second conformation into the improved electron density, assignment of PART numbers to the two conformations and application of the constraint that the sum of the occupancies of the two conformations must be one. After some cycles of refinement, the occupancy will refine to an optimum value with B-values that should not anymore give rise to disagreeable restraints. Once the parameters of both conformations have stabilized, the atoms can be made anisotropic again by using the ANiS-statement. 

There should not be any entries left in the list of disagreeable restraints that could... 

The flow function corresponding to the velocity profile of Fig. 18 is depicted in Fig. 19 along with the Martin flow function [Eq. (173)] for the same conditions (i.e., /Tm Ar= 2150kg/yr). The two flow functions disagree by nearly two orders of magnitude. However, the Soubbaramayer flow function is zero at the periphery, as required by the restraint of Eq. (99). 

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