Error: Water clusters without contacts with non-water atoms
The water molecules listed in the table below are part of water
molecule clusters that do not make contacts with non-waters. These
water molecules are part of clusters that have a distance at least
1 Angstrom larger than the sum of the Van der Waals radii to the
nearest non-solvent atom. Because these kinds of water clusters
usually are not observed with X-ray diffraction their presence
could indicate a refinement artifact. The number in brackets is the
identifier of the water molecule in the input file.
168 HOH (HOH ) 325
168 HOH (HOH ) 333
169 HOH (HOH ) 334
Warning: Water molecules need moving
The water molecules listed in the table below were found to be
significantly closer to a symmetry related non-water molecule than
to the ones given in the coordinate file. For optimal viewing
convenience revised coordinates for these water molecules should be
given.
The number in brackets is the identifier of the water molecule in
the input file. Suggested coordinates are also given in the
table. Please note that alternative conformations for protein
residues are not taken into account for this calculation.
167 HOH (HOH ) 324 34.130 -2.577 9.400
167 HOH (HOH ) 328 23.817 -3.141 9.908
168 HOH (HOH ) 325 29.178 24.440 16.767
168 HOH (HOH ) 326 46.775 21.536 33.679
168 HOH (HOH ) 329 43.881 20.882 35.381
168 HOH (HOH ) 333 29.282 18.611 2.894
169 HOH (HOH ) 296 41.751 6.727 26.081
169 HOH (HOH ) 297 40.329 9.145 28.929
169 HOH (HOH ) 334 48.343 -1.238 13.371
170 HOH (HOH ) 291 43.688 16.967 0.821
170 HOH (HOH ) 327 39.908 23.082 3.638
170 HOH (HOH ) 332 46.431 12.675 5.467