Need some help in trouble shooting cyana structure calculation result
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The following is from final.ovw
Constraints violated in 6 or more structures:
# mean max. 1 5 10 15 20
Upper HA ALA 5 - H ALA 6 2.91 7 0.07 0.19 + + + ++*+ peak 742
... etc and so on totalling of upto 20 upper distance limit violations.
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The peak 742 as found in the final.upl is give below
5 ALA HA 6 ALA H 2.91 #peak 742 #SUP 0.80 #QF 0.58
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The noa entry in the cycle7.noa for the corresponding peak is as follows.
Peak 742 from Nnoesy.peaks (4.17, 8.07, 122.11 ppm; 2.81 A increased from 2.50 A):
2 out of 2 assignments used, quality = 0.80:
HA ALA 5 + H ALA 6 OK 58 100 90 65 2.1-3.5 3.6=49, 4.7/235=16...(4)
HA ALA 6 + H ALA 6 OK 52 99 55 95 2.8-2.9 3.0=87, 2.1/235=45...(6)
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does it mean I need to edit the final.upl and increase the upl limit 2.91 to a higher value?
Or is it just to be left as it is and accept the structure output from cyana without elimnating these violations.
Similarly also how to handle torsion angle violatioins. Are we supposed to edit the allowed angle range in the input .aco file?
Thank you very much for your time.