also as far as I can tell the constraint list is still using r-6 avg rather
than r-6 sum for eg
38Hg1a - 40Hd*
(individual distances: -> Hd1 2.797, -> Hd2 5.622
restraint upper limit = 3, listed 'struc value' = 3.13 ie viol of .13, but
r-6 sum would give a value less than 2.797 and therefore no violatioin)
simon
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