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local resolution to B factor has a zero value for residue 1000

Open jamesmkrieger opened this issue 1 year ago • 0 comments

Applying deepres to a preprocessed version of EMD 21457 and then applying this protocol with a centered version of the corresponding PDB structure 6vyb, we get the B-factor as 0.000 for residue 1000 in every chain and nowhere else. I don't know if this is an issue with how xmipp is reading residue sequence numbers.

Example:

ATOM   6256  C   GLY A 999       1.303   8.614  11.404  1.00 4.532           C  
ATOM   6257  O   GLY A 999       0.857   8.648  10.255  1.00 4.532           O  
ATOM   6258  N   ARG A1000       2.453   9.187  11.737  1.00 0.000           N  
ATOM   6259  CA  ARG A1000       3.241   9.909  10.756  1.00 0.000           C  
ATOM   6260  C   ARG A1000       3.970   8.974   9.806  1.00 0.000           C  
ATOM   6261  O   ARG A1000       4.125   9.284   8.624  1.00 0.000           O  
ATOM   6262  CB  ARG A1000       4.205  10.838  11.447  1.00 0.000           C  
ATOM   6263  CG  ARG A1000       3.534  12.012  12.099  1.00 0.000           C  
ATOM   6264  CD  ARG A1000       4.480  12.861  12.805  1.00 0.000           C  
ATOM   6265  NE  ARG A1000       3.842  14.041  13.300  1.00 0.000           N  
ATOM   6266  CZ  ARG A1000       4.455  15.004  13.993  1.00 0.000           C  
ATOM   6267  NH1 ARG A1000       5.737  14.902  14.294  1.00 0.000           N  
ATOM   6268  NH2 ARG A1000       3.770  16.072  14.369  1.00 0.000           N  
ATOM   6269  N   LEU A1001       4.393   7.822  10.303  1.00 4.782           N  
ATOM   6270  CA  LEU A1001       5.045   6.839   9.462  1.00 4.782           C  
ATOM   6271  C   LEU A1001       4.017   6.276   8.498  1.00 4.782           C  

jamesmkrieger avatar Feb 07 '24 18:02 jamesmkrieger