On 6/14/24 4:57 AM, Kyle- richard Dawson via modeller_usage wrote:
> Firstly, my template 1 I am using both chain A and chain B, they have
> slightly different missing residues in the template but thats fine.
> For template 2 I cant put them under the same header, modeller doesn't
> seem to understand that I want to use chain B of template 2 for both
> chain A and B of my target so I specified it separately - it seems to
> work fine though with this setup.

You are almost right here. To use the same template twice for two
different chains you need to include it twice in the alignment (as you
have done) but the two entries need to have different codes (the text
after P1;), e.g.

>P1;template2_A
structureX:template2.pdb:3:B:291 :B::Thermus thermophilus HB8:1.45:
xxxx/
----*
>P1;template2_B
structureX:template2.pdb:3:B:291 :B::Thermus thermophilus HB8:1.45:
----/
xxxx*

Then in your Python script you would use
knowns = ['template1', 'template2_A', 'template2_B']

If you just duplicate the template without changing the code, one of
them will just be ignored.

> Unfortunately when I try add HETATM information ".." at the end of my
> target and template 1 and 2 gaps "--" for template 2 modeller says the
> whole sequence is out of alignment suddenly. I have specific HETATM=true
> in my script so it reads that part fine.

Nobody can tell for sure without seeing the real alignment file but it
looks like you have the range specified incorrectly here:

>>P1;template1.pdb
> structureX:template1.pdb:40:A:651:B:41:B:648:
> xxxx../
> xxxx..*

You can only specify a single range, not "40:A:651:B:41:B:648". See a
recent discussion for more:
https://salilab.org/mm/hyperkitty/list/modeller_usage@salilab.org/thread/ACZSRSNFGLCY6HOO2AM6OILR7SW25K3H/

    Ben Webb, Modeller Caretaker
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