google-code-export / nmrrestrntsgrid

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Correction for the equivalence of the Phe/Tyr sidechain atoms #212

Closed GoogleCodeExporter closed 9 years ago

GoogleCodeExporter commented 9 years ago
No correction for the equivalence of the Phe/Tyr sidechain atoms was attempted 
which for some entries results in very high violations 
reported that are not real.

90.77 1bo0/1bo0_dihed_viol.str:
98.68 1bct/1bct_dihed_viol.str:
102.74 1bj2/1bj2_dihed_viol.str:
109.39 1bah/1bah_dihed_viol.str:
116.96 1b3c/1b3c_dihed_viol.str:
123.34 1bgz/1bgz_dihed_viol.str:
137.11 1bwg/1bwg_dihed_viol.str:
144.54 1bvm/1bvm_dihed_viol.str:
146.18 1bla/1bla_dihed_viol.str:

Find other involved entries with:
grep Viol_max $dir_viol/*/*_dihed_viol.str

Original issue reported on code.google.com by jurge...@gmail.com on 13 May 2009 at 5:00

GoogleCodeExporter commented 9 years ago

Original comment by jurge...@gmail.com on 13 May 2009 at 5:12

GoogleCodeExporter commented 9 years ago
This was fixed e.g. for 1bla:

_TA_constraint_stats_list.Viol_max                      0.50

Original comment by jurge...@gmail.com on 14 Mar 2011 at 10:29

GoogleCodeExporter commented 9 years ago
Note that Wattos doesn't do the same for distance restraints involving phe/tyr 
QD/QE.

Original comment by jurge...@gmail.com on 15 Mar 2011 at 10:59