phenix.model_vs_sequence not working as expected
I’ve noticed that command line phenix.model_vs_sequence does not work in phenix-1.21rc1-5156. Here’s the data: [tannerjj@dizzy pdbs]$ which phenix.model_vs_sequence /linux/src/phenix-1.21rc1-5156/build/bin/phenix.model_vs_sequence [tannerjj@dizzy pdbs]$ phenix.model_vs_sequence 8DKP.pdb ../depo/8DKP.fasta Traceback (most recent call last): File "/linux/src/phenix-1.21rc1-5156/build/../modules/cctbx_project/mmtbx/command_line/model_vs_sequence.py", line 75, in <module> run(sys.argv[1:]) File "/linux/src/phenix-1.21rc1-5156/build/../modules/cctbx_project/mmtbx/command_line/model_vs_sequence.py", line 48, in run pdb_in = iotbx.pdb.inpu(params.input.pdb_file) AttributeError: 'module' object has no attribute 'inpu' It worked fine in phenix-1.20.1-4487: [tannerjj@dizzy pdbs]$ source /linux/src/phenix-1.20.1-4487/phenix_env.csh [tannerjj@dizzy pdbs]$ which phenix.model_vs_sequence /linux/src/phenix-1.20.1-4487/build/bin/phenix.model_vs_sequence [tannerjj@dizzy pdbs]$ phenix.model_vs_sequence 8DKP.pdb ../depo/8DKP.fasta Skipping non-polymer chain 'A' Skipping non-polymer chain 'B' Skipping non-polymer chain 'A' Skipping non-polymer chain 'B' Chain 'A': best matching sequence: 8DKP_1|Chains sequence identity: 100.00% 10 residue(s) missing from PDB chain (3 at start, 1 at end) 1 gap(s) in chain PDB file ---QSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKHXXXXX |||||||||||||||||||||||||||||||||||||||||||||||||||| sequence SRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKHSGSGS PDB file XGSXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX || sequence SGS--------------------------------------------------------- PDB file XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXMMGEQFVTGETIREA ||||||||||||||| sequence ---------------------------------------------MMGEQFVTGETIREA PDB file LKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISI |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| sequence LKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISI PDB file KLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLC |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| sequence KLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLC PDB file LDGDLSGWNGMGFVVQAYGKRCPFVLDFIIDLARRSGRRIMVRLVKGAYWDAEIKRAQLD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| sequence LDGDLSGWNGMGFVVQAYGKRCPFVLDFIIDLARRSGRRIMVRLVKGAYWDAEIKRAQLD PDB file GLADFPVFTRKIHTDVSYIACAAKLLAATDVVFPQFATHNAQTLAAIYHMAGKDFHVGKY |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| sequence GLADFPVFTRKIHTDVSYIACAAKLLAATDVVFPQFATHNAQTLAAIYHMAGKDFHVGKY PDB file EFQCLHGMGEPLYEEVVGRGKLDRPCRIYAPVGTHETLLAYLVRRLLENGANSSFVHRIN |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| sequence EFQCLHGMGEPLYEEVVGRGKLDRPCRIYAPVGTHETLLAYLVRRLLENGANSSFVHRIN PDB file DPKVSIDELIADPVEVV- ||||||||||||||||| sequence DPKVSIDELIADPVEVVR Chain 'B': best matching sequence: 8DKP_1|Chains sequence identity: 100.00% 8 residue(s) missing from PDB chain (0 at start, 1 at end) 1 gap(s) in chain PDB file SRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKHXXXXX ||||||||||||||||||||||||||||||||||||||||||||||||||||||| sequence SRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKHSGSGS PDB file XXSXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX | sequence SGS--------------------------------------------------------- PDB file XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXMMGEQFVTGETIREA ||||||||||||||| sequence ---------------------------------------------MMGEQFVTGETIREA PDB file LKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISI |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| sequence LKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISI PDB file KLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLC |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| sequence KLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLC PDB file LDGDLSGWNGMGFVVQAYGKRCPFVLDFIIDLARRSGRRIMVRLVKGAYWDAEIKRAQLD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| sequence LDGDLSGWNGMGFVVQAYGKRCPFVLDFIIDLARRSGRRIMVRLVKGAYWDAEIKRAQLD PDB file GLADFPVFTRKIHTDVSYIACAAKLLAATDVVFPQFATHNAQTLAAIYHMAGKDFHVGKY |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| sequence GLADFPVFTRKIHTDVSYIACAAKLLAATDVVFPQFATHNAQTLAAIYHMAGKDFHVGKY PDB file EFQCLHGMGEPLYEEVVGRGKLDRPCRIYAPVGTHETLLAYLVRRLLENGANSSFVHRIN |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| sequence EFQCLHGMGEPLYEEVVGRGKLDRPCRIYAPVGTHETLLAYLVRRLLENGANSSFVHRIN PDB file DPKVSIDELIADPVEVV- ||||||||||||||||| sequence DPKVSIDELIADPVEVVR [tannerjj@dizzy pdbs]$
Hi John,
Thank you for reporting the issue. I have fixed it. This tool should work
again in Phenix builds starting from 5188.
Best regards,
Oleg Sobolev.
On Wed, Dec 20, 2023 at 9:35 AM Tanner, John J.
I’ve noticed that command line phenix.model_vs_sequence does not work in phenix-1.21rc1-5156.
Here’s the data:
[tannerjj@dizzy pdbs]$ which phenix.model_vs_sequence
/linux/src/phenix-1.21rc1-5156/build/bin/phenix.model_vs_sequence
[tannerjj@dizzy pdbs]$ phenix.model_vs_sequence 8DKP.pdb ../depo/8DKP.fasta
Traceback (most recent call last):
File "/linux/src/phenix-1.21rc1-5156/build/../modules/cctbx_project/mmtbx/command_line/model_vs_sequence.py", line 75, in <module>
run(sys.argv[1:])
File "/linux/src/phenix-1.21rc1-5156/build/../modules/cctbx_project/mmtbx/command_line/model_vs_sequence.py", line 48, in run
pdb_in = iotbx.pdb.inpu(params.input.pdb_file)
AttributeError: 'module' object has no attribute 'inpu'
It worked fine in phenix-1.20.1-4487:
[tannerjj@dizzy pdbs]$ source /linux/src/phenix-1.20.1-4487/phenix_env.csh
[tannerjj@dizzy pdbs]$ which phenix.model_vs_sequence
/linux/src/phenix-1.20.1-4487/build/bin/phenix.model_vs_sequence
[tannerjj@dizzy pdbs]$ phenix.model_vs_sequence 8DKP.pdb ../depo/8DKP.fasta
Skipping non-polymer chain 'A'
Skipping non-polymer chain 'B'
Skipping non-polymer chain 'A'
Skipping non-polymer chain 'B'
Chain 'A':
best matching sequence: 8DKP_1|Chains
sequence identity: 100.00%
10 residue(s) missing from PDB chain (3 at start, 1 at end)
1 gap(s) in chain
PDB file ---QSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKHXXXXX
||||||||||||||||||||||||||||||||||||||||||||||||||||
sequence SRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKHSGSGS
PDB file XGSXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
||
sequence SGS---------------------------------------------------------
PDB file XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXMMGEQFVTGETIREA
|||||||||||||||
sequence ---------------------------------------------MMGEQFVTGETIREA
PDB file LKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISI
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
sequence LKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISI
PDB file KLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLC
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
sequence KLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLC
PDB file LDGDLSGWNGMGFVVQAYGKRCPFVLDFIIDLARRSGRRIMVRLVKGAYWDAEIKRAQLD
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
sequence LDGDLSGWNGMGFVVQAYGKRCPFVLDFIIDLARRSGRRIMVRLVKGAYWDAEIKRAQLD
PDB file GLADFPVFTRKIHTDVSYIACAAKLLAATDVVFPQFATHNAQTLAAIYHMAGKDFHVGKY
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
sequence GLADFPVFTRKIHTDVSYIACAAKLLAATDVVFPQFATHNAQTLAAIYHMAGKDFHVGKY
PDB file EFQCLHGMGEPLYEEVVGRGKLDRPCRIYAPVGTHETLLAYLVRRLLENGANSSFVHRIN
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
sequence EFQCLHGMGEPLYEEVVGRGKLDRPCRIYAPVGTHETLLAYLVRRLLENGANSSFVHRIN
PDB file DPKVSIDELIADPVEVV-
|||||||||||||||||
sequence DPKVSIDELIADPVEVVR
Chain 'B':
best matching sequence: 8DKP_1|Chains
sequence identity: 100.00%
8 residue(s) missing from PDB chain (0 at start, 1 at end)
1 gap(s) in chain
PDB file SRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKHXXXXX
|||||||||||||||||||||||||||||||||||||||||||||||||||||||
sequence SRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKHSGSGS
PDB file XXSXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
|
sequence SGS---------------------------------------------------------
PDB file XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXMMGEQFVTGETIREA
|||||||||||||||
sequence ---------------------------------------------MMGEQFVTGETIREA
PDB file LKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISI
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
sequence LKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISI
PDB file KLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLC
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
sequence KLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLC
PDB file LDGDLSGWNGMGFVVQAYGKRCPFVLDFIIDLARRSGRRIMVRLVKGAYWDAEIKRAQLD
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
sequence LDGDLSGWNGMGFVVQAYGKRCPFVLDFIIDLARRSGRRIMVRLVKGAYWDAEIKRAQLD
PDB file GLADFPVFTRKIHTDVSYIACAAKLLAATDVVFPQFATHNAQTLAAIYHMAGKDFHVGKY
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
sequence GLADFPVFTRKIHTDVSYIACAAKLLAATDVVFPQFATHNAQTLAAIYHMAGKDFHVGKY
PDB file EFQCLHGMGEPLYEEVVGRGKLDRPCRIYAPVGTHETLLAYLVRRLLENGANSSFVHRIN
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
sequence EFQCLHGMGEPLYEEVVGRGKLDRPCRIYAPVGTHETLLAYLVRRLLENGANSSFVHRIN
PDB file DPKVSIDELIADPVEVV-
|||||||||||||||||
sequence DPKVSIDELIADPVEVVR
[tannerjj@dizzy pdbs]$
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participants (2)
-
Oleg Sobolev
-
Tanner, John J.