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From: Lizelle Lubbe (LBBLIZ002_at_myuct.ac.za)
Date: Thu Nov 23 2017 - 04:48:39 CST
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Hi all,
I would really like to calculate the fluctuation in residue SASA over time using the Timeline tool.
When loading a prmtop and nc file the calculation proceeds to 100% but in the terminal shows :
Timeline is checking sequence info for molecule
Timeline couldn't find a sequence in this molecule
The simulated protein is a glycosylated zinc metalloprotease. I used custom metal site parameters and therefore altered these residues' names (HIR, HIT = HIS and GLR = GLU)
Could the custom names or glycans be preventing the heatmap generation?
Any idea as to how I could successfully obtain a residue SASA vs time plot?
Kind regards
Lizelle Lubbe
PhD (Medical biochemistry) candidate
Department of Integrative Biomedical Sciences
University of Cape Town
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