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Error when atomic numbering doesn't start with 1? #23

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guzmanfj opened this issue May 11, 2020 · 0 comments
Open

Error when atomic numbering doesn't start with 1? #23

guzmanfj opened this issue May 11, 2020 · 0 comments

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@guzmanfj
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From models/saxs_stefan_16Apr2020

Input:

ATOM   1091  N   GLN B 907       4.239  76.502  20.970  1.00 99.89           N  
ANISOU 1091  N   GLN B 907    15316  10099  12538     72   1732   1807       N  
ATOM   1092  CA  GLN B 907       3.655  75.134  20.742  1.00 95.95           C  
ANISOU 1092  CA  GLN B 907    14550  10092  11814    288   1387   1699       C  
ATOM   1093  C   GLN B 907       4.570  74.198  19.914  1.00 95.02           C  
ANISOU 1093  C   GLN B 907    14327  10149  11629    162   1609   1739       C  
ATOM   1094  O   GLN B 907       5.309  74.638  19.015  1.00 98.68           O  
ANISOU 1094  O   GLN B 907    15100  10381  12014     94   2040   1947       O  
ATOM   1095  CB  GLN B 907       2.306  75.271  20.029  1.00 97.33           C  
ANISOU 1095  CB  GLN B 907    15072  10348  11559    817   1125   1805       C  

Command:

multipr --chain GPLGSSSPADSYNEGVKLQP multiprotl/Dimer_parallel.pdb:B QTRPH --chain GPLGSSSPADSYNEGVKLQPQ multiprotl/Dimer_parallel.pdb:C TRPH

Output:

Chain 1
    Modeling with ranch...
    * Ranch failed to build the chain:
      ERROR (SEQUENCE ALIGNMENT): mismatch between Sequence and PDB files detected!

Traceback (most recent call last):
  File "/Users/guzmanfj/Documents/Stefan/multiprot/venv_multipr/bin/multipr", line 20, in <module>
    model = build.run()
  File "/Users/guzmanfj/Documents/Stefan/multiprot/venv_multipr/lib/python3.7/site-packages/multiprot/builder.py", line 651, in run
    self.create_full()
  File "/Users/guzmanfj/Documents/Stefan/multiprot/venv_multipr/lib/python3.7/site-packages/multiprot/builder.py", line 573, in create_full
    models = self.call_ranch(chaini)[:self.num]
  File "/Users/guzmanfj/Documents/Stefan/multiprot/venv_multipr/lib/python3.7/site-packages/multiprot/builder.py", line 197, in call_ranch
    raise RanchError('Models not produced.')
multiprot.errors.RanchError: Models not produced.

Could be either the atomic numbering, residue numbering or chain ids. Most likely is the atomic numbering.

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