Hello. I've given up on using MCPB.py, and am trying to use MCPB instead.
I need to create a Histidine residue that has a methyl group bonded to the
epsilon nitrogen instead of the hydrogen that would be there.
So far I've tried to introduce a terminal CH3 with the command:
addFragment terminal/CH3 bd /NAME/CLR/HD1-1/.NE2 ag /NAME/CLR/HD1-1/.CD2 tr
/NAME/CLR/HD1-1/.CE1 165.00
This works fine, but the HE2 is still there. There is no command listed on
the manual to remove atoms. I could, change the HIE to a HID and transfer
the hydrogen to the other nitrogen atom, but the other nitrogen is bonded
to the metal ion.
Can I replace atoms or even remove them in MCPB?
Thank you
Fabrício
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Received on Mon Jun 27 2016 - 13:00:02 PDT
