Thank you very much, I will try that and see how it goes.

your help is much appreciated. Asmahan Alghamdi

Get Outlook for iOShttps://aka.ms/o0ukef ________________________________ From: Tom Goddard goddard@sonic.net Sent: Thursday, June 23, 2022 12:52:50 AM To: ChimeraX Users Help chimerax-users@cgl.ucsf.edu; Elaine Meng meng@cgl.ucsf.edu Cc: Asmahan Alghamdi stxamalg@exmail.nottingham.ac.uk Subject: Re: [chimerax-users] Export list of contacts (AlphaFold PAE?)

Hi Asmahan,

I added an outputFile option to the "alphafold contacts" command so the pairs of close residues and their PAE value can be written to a file. This will be in tomorrow's ChimeraX daily build.

alphafold contacts /B to /C output contact_pae.txt

and the output_pae.txt file looks like

/B:24 /C:30 4.30 /B:56 /C:9 9.84 /B:68 /C:32 1.48 ...

with chain identifier and residue number for both residues and their PAE value.

Elaine is right that the PAE values are in a file produced by AlphaFold. For ChimeraX AlphaFold predictions using Google Colab the file is JSON format (text) like

~/Downloads/ChimeraX/AlphaFold/prediction_20/best_model_pae.json

If you run your own installation of AlphaFold with multimer or monomer_ptm presets the PAE data is in Python pkl format (binary) like

alphafold_output/result_model_1_multimer_v2_pred_0.pkl

Each of these files have a matrix of all residue by all residue PAE values. It is not too convenient to get the values for specific residues out of such a file unless you write some code. That is why I made ChimeraX do it for you.

Tom

On Jun 22, 2022, at 1:43 PM, Elaine Meng via ChimeraX-users chimerax-users@cgl.ucsf.edu wrote:

Dear Asmahan Alghamdi , I am guessing you are talking about the AlphaFold PAE values. These are output by the AlphaFold calculation into a file. What you see as a plot using ChimeraX was already read from that file. So you don't need to export it, you just need to find the file that already exists.

I am not sure where this file is stored, or whether it is in some "temp" location. We will get back to you on that.

I should also clarify that a PAE value by itself is not a measure of how likely the residues are in contact. It is the predicted error in the relationship between the two residues in the Alphafold-predicted structure, where some pairs of residues are close together like a contact, but many more are far apart and not in contact. Although the "alphafold contacts" command does draw lines between residues that are close together based on a cutoff value, the presence of a line does not mean a contact is predicted with high confidence unless its coloring also shows a favorable PAE value.

I hope this helps, Elaine

---

Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

...

On Jun 22, 2022, at 1:21 PM, Asmahan Alghamdi via ChimeraX-users chimerax-users@cgl.ucsf.edu wrote:

Dear Chimerax team,

Thanks a lot for the extremely useful software that has been helping a great deal in improving my protein complex investigations.

Recently I succeeded in using version 1.5 to determine contacts and the correlated confidence but exporting that list of contact not clear to me yet although searched within software guide and tutorials available online.

Your help would be much appreciated in this respect.

Thanks in advance Asmahan Alghamdi The university of Nottingham

---

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This message and any attachment are intended solely for the addressee and may contain confidential information. If you have received this message in error, please contact the sender and delete the email and attachment.

Any views or opinions expressed by the author of this email do not necessarily reflect the views of the University of Nottingham. Email communications with the University of Nottingham may be monitored where permitted by law.

Hi Asmahan,

I'm not sure how you ran your AlphaFold prediction. Currently ChimeraX AlphaFold predictions creates JSON PAE files that match the 5 predicted models

af111_unrelaxed_rank_1_model_4.pdb af111_unrelaxed_rank_1_model_4_scores.json af111_unrelaxed_rank_2_model_5.pdb af111_unrelaxed_rank_2_model_5_scores.json af111_unrelaxed_rank_3_model_3.pdb af111_unrelaxed_rank_3_model_3_scores.json af111_unrelaxed_rank_4_model_2.pdb af111_unrelaxed_rank_4_model_2_scores.json af111_unrelaxed_rank_5_model_1.pdb af111_unrelaxed_rank_5_model_1_scores.json

The file names have both the scoring order (rank 1 best, rank 5 worst). If you ran AlphaFold on your local machine it might put out

relaxed_model_1_multimer.pdb relaxed_model_2_multimer.pdb relaxed_model_3_multimer.pdb relaxed_model_4_multimer.pdb relaxed_model_5_multimer.pdb result_model_1_multimer.pkl result_model_2_multimer.pkl result_model_3_multimer.pkl result_model_4_multimer.pkl result_model_5_multimer.pkl

where the .pkl files contain the PAE data. These are not in score ranked order but you can find the score ranked order from another file AlphaFold writes

ranking_debug.json

There are other ways to run AlphaFold that give different output files. You'd have to show your list of output files to advise further.

Tom

On Sep 12, 2022, at 2:37 AM, Asmahan Alghamdi via ChimeraX-users chimerax-users@cgl.ucsf.edu wrote:

Dear ChimeraX users support, Thanks for making AlphaFold such accessible and user friendly tool that has added a great deal to my protein-protein investigations.

I have modelled a number of protein complexes a long while ago effortlessly. However, i need to get the PAE for the best model only, so I managed to know which model is the best because from file name but the pae.json file does not.

Just I am wondering if there is a way to know which json file is associated with the best model?

Thanks a lot. Asmahan

Get Outlook for iOS https://aka.ms/o0ukef From: Asmahan Alghamdi stxamalg@exmail.nottingham.ac.uk Sent: Thursday, June 23, 2022 9:39:46 AM To: Tom Goddard goddard@sonic.net; ChimeraX Users Help chimerax-users@cgl.ucsf.edu; Elaine Meng meng@cgl.ucsf.edu Subject: Re: [chimerax-users] Export list of contacts (AlphaFold PAE?)

Thank you very much, I will try that and see how it goes.

your help is much appreciated. Asmahan Alghamdi

Get Outlook for iOS https://aka.ms/o0ukef From: Tom Goddard goddard@sonic.net Sent: Thursday, June 23, 2022 12:52:50 AM To: ChimeraX Users Help chimerax-users@cgl.ucsf.edu; Elaine Meng meng@cgl.ucsf.edu Cc: Asmahan Alghamdi stxamalg@exmail.nottingham.ac.uk Subject: Re: [chimerax-users] Export list of contacts (AlphaFold PAE?)

Hi Asmahan,

I added an outputFile option to the "alphafold contacts" command so the pairs of close residues and their PAE value can be written to a file. This will be in tomorrow's ChimeraX daily build.

    alphafold contacts /B to /C output contact_pae.txt

and the output_pae.txt file looks like

    /B:24 /C:30 4.30
    /B:56 /C:9 9.84
    /B:68 /C:32 1.48
    ...

with chain identifier and residue number for both residues and their PAE value.

Elaine is right that the PAE values are in a file produced by AlphaFold. For ChimeraX AlphaFold predictions using Google Colab the file is JSON format (text) like

    ~/Downloads/ChimeraX/AlphaFold/prediction_20/best_model_pae.json

If you run your own installation of AlphaFold with multimer or monomer_ptm presets the PAE data is in Python pkl format (binary) like

    alphafold_output/result_model_1_multimer_v2_pred_0.pkl

Each of these files have a matrix of all residue by all residue PAE values. It is not too convenient to get the values for specific residues out of such a file unless you write some code. That is why I made ChimeraX do it for you.

    Tom

...

On Jun 22, 2022, at 1:43 PM, Elaine Meng via ChimeraX-users chimerax-users@cgl.ucsf.edu wrote:

Dear Asmahan Alghamdi , I am guessing you are talking about the AlphaFold PAE values. These are output by the AlphaFold calculation into a file. What you see as a plot using ChimeraX was already read from that file. So you don't need to export it, you just need to find the file that already exists.

I am not sure where this file is stored, or whether it is in some "temp" location. We will get back to you on that.

I should also clarify that a PAE value by itself is not a measure of how likely the residues are in contact. It is the predicted error in the relationship between the two residues in the Alphafold-predicted structure, where some pairs of residues are close together like a contact, but many more are far apart and not in contact. Although the "alphafold contacts" command does draw lines between residues that are close together based on a cutoff value, the presence of a line does not mean a contact is predicted with high confidence unless its coloring also shows a favorable PAE value.

I hope this helps, Elaine

---

Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

...

On Jun 22, 2022, at 1:21 PM, Asmahan Alghamdi via ChimeraX-users chimerax-users@cgl.ucsf.edu wrote:

Dear Chimerax team,

Thanks a lot for the extremely useful software that has been helping a great deal in improving my protein complex investigations.

Recently I succeeded in using version 1.5 to determine contacts and the correlated confidence but exporting that list of contact not clear to me yet although searched within software guide and tutorials available online.

Your help would be much appreciated in this respect.

Thanks in advance Asmahan Alghamdi The university of Nottingham

---

ChimeraX-users mailing list ChimeraX-users@cgl.ucsf.edu Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users

This message and any attachment are intended solely for the addressee and may contain confidential information. If you have received this message in error, please contact the sender and delete the email and attachment.

Any views or opinions expressed by the author of this email do not necessarily reflect the views of the University of Nottingham. Email communications with the University of Nottingham may be monitored where permitted by law.

---

ChimeraX-users mailing list ChimeraX-users@cgl.ucsf.edu Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users