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ReliaSolve / cctbx_project

Computational Crystallography Toolbox
https://cctbx.github.io
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1XSO NH3Rotator 0 'B' B LYS 3 has lower value in Reduce2 #269

Closed russell-taylor closed 1 year ago

russell-taylor commented 1 year ago

Reduce2 has 4.475, Reduce has 4.883 (-0.408).

NH3Rotator 0 'A' B LYS 67 is -0.8+ on a 3.608 Reduce score.

russell-taylor commented 1 year ago

There is a clear angle difference between the two rotators for B LYS 67. For Alt B, Reduce2 moved it from score 0.2 to score 0.39, the same for Alt A. This is small part of the overall score difference for the residue, much less than even the difference between the two. The Reduce difference in this score was also around 0.51, so this is not the major difference between the residues.

russell-taylor commented 1 year ago

Why does the NH3+ in Reduce report the 180 degree score? It is not placing it staggered or anti-staggered, but several degrees off anti-staggered. Also, its code checks for 30-degree coarse and 1-degree fine. From checking the code, it looks like this is just how it reports things.

russell-taylor commented 1 year ago

Reduce2 is checking every 15 degrees, so may have found a better starting point for optimization.