Dear Amber Users!
I have a question related to the analysis of the H-bonds found in the
output log.
#Acceptor DonorH Donor Frames Frac
AvgDist AvgAng
lig_608.O1 GLU_166.H GLU_166.N 775 0.5801
2.8581 158.5889
GLU_166.OE1 lig_608.H11 lig_608.N2 466 0.3488
2.7719 146.0422
GLU_166.OE2 lig_608.H11 lig_608.N2 368 0.2754
2.7533 147.7203
lig_608.O2 HIE_163.HE2 HIE_163.NE2 279 0.2088
2.8593 148.0658
In this case I could sample 2 times h bond with glu-166 residue with
the backbone GLU_166.H (more populated) as well as its side-chain
GLU_166.OE1 or GLU_166.OE2 (less populated). Is it possible
additionally to conclude about the stability of the both interactions
according to the averaged values of the distances and angles? should
the shorter distance correspond to more stable interaction in that
case? What the angle information could additionally support ?
Many thanks in advance
Cheers
Enrico
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Received on Wed Oct 12 2022 - 09:00:03 PDT
