[chimerax-users] electrostatic surface of docking model

[Citterico, Matteo]

Hi Eric,
Thanks for your reply and explanation! Attached here is my model. I already tried to directly delete residue 244, but then I get the same error message for residue 243. I have no clue to understand why that is happening, so thank you very much for digging into it!
Have a nice day!

Matteo
________________________________
From: Eric Pettersen <pett at cgl.ucsf.edu>
Sent: Friday, January 20, 2023 6:50 PM
To: Citterico, Matteo <matteo.citterico at helsinki.fi>
Cc: chimerax-users at cgl.ucsf.edu <chimerax-users at cgl.ucsf.edu>
Subject: Re: [chimerax-users] electrostatic surface of docking model

Hi Matteo,
I guess you need to figure out why there is a hydrogen bonded to the backbone C of residue 244.  The C of an amino acid shouldn't have any hydrogens bonded to it.  If you wanted, you could send the structure to me and I'd try to offer further insight as to what is happening (I don't have permission to access your job via the link you included).

--Eric

Eric Pettersen
UCSF Computer Graphics Lab

On Jan 20, 2023, at 4:01 AM, Citterico, Matteo via ChimeraX-users <chimerax-users at cgl.ucsf.edu<mailto:chimerax-users at cgl.ucsf.edu>> wrote:

Hello everyone,
I am trying to visualize the electrostatic potential surface of a docking model generated with ClusPro2.0 (job: https://cluspro.bu.edu/models.php?job=898454).
When I click on the electrostatic button on ChimeraX 1.3 to visualize the charge, it gives the error: "Using Amber 20 recommended default charges and atom types for standard residues. Hydrogen copy of model.000.00.pdb #/A PHE 244 H1 bonded to atom that should not have hydrogens (copy of model.000.00.pdb #/A PHE 244 C)."
How can I solve this problem?
Thank you for the help and always a big up to the Chimera staff!

Matteo
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