Category: S.026 - rs_fit
The most likely cause is that it tries to process a
set of five residues which are consecutive in the database,
but far apart in space. So, this may happen at the border
between two different chains, or while processing a number
of water molecules.
- In the first case, the remedy is to process the C-terminal
bit of the first and the N-terminal bit of the second chain
- In the second case, first try using MOLEMAN (the option
WATER_SORT will re-order your water molecules using a
proximity criterion). If this doesn't help, you have to
process the waters in batches which are close in space
(in the worst case, one by one).
- Sometimes the scale factor between the input and calculated
maps gets screwed up mysteriously. Use RSR_SETUP to check if
the scale factor is actual a number (i.e., not "NaN.000").