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google-code-export / nmrrestrntsgrid

Automatically exported from code.google.com/p/nmrrestrntsgrid
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XPLOR atom name HG1# for Thr should be mapped to methyl i.s.o. hydroxyl proton #279

Closed GoogleCodeExporter closed 9 years ago

GoogleCodeExporter commented 9 years ago 
What steps will reproduce the problem?
1. Look at entry 1u2f

Author
assign (resid  32 and name HG1#)(resid  38 and name HG# )  3.1 1.3 1.4 

NRG no violation
451 1 32 THR HG1  1 38 PRO QG   3.100 . 4.500 2.547 2.547 2.547     . 0 0 "[ ]" 
1 

CING RECOORD
613  
A   32  THR HG1 A   38  PRO QG  1.80    4.50    5.93    2.13    2.27    9.50    1.78    1.66    5.00    17  16  15  
violMax: 5.00
violSd: 1.66

Original issue reported on code.google.com by jurge...@gmail.com on 1 Sep 2011 at 1:13

GoogleCodeExporter commented 9 years ago 
The general solution around this problem was to deassign if possible or 
otherwise remove the involved restraint when the restraint was violated w.r.t. 
the author provided coordinates using new proton coordinates and nomenclature. 

Internal reference: 
CloneWars/Aart/_Varia/ScriptsAart/scripts/removeRestraints.awk

Original comment by jurge...@gmail.com on 1 Sep 2011 at 1:27

GoogleCodeExporter commented 9 years ago

Original comment by jurge...@gmail.com on 24 Feb 2012 at 10:02