Thanks for the files. Do complain to WaveFunction. These "PDB" files are
total trash:
HETATM 1 N UNK 0001 17.047 14.099 3.625
HETATM 2 C UNK 0001 16.967 12.784 4.338
HETATM 3 C UNK 0001 15.685 12.755 5.133
HETATM 4 O UNK 0001 15.268 13.825 5.594
HETATM 5 C UNK 0001 18.170 12.703 5.337
HETATM 6 O UNK 0001 19.334 12.829 4.463
HETATM 7 C UNK 0001 18.150 11.546 6.304
HETATM 8 N UNK 0001 15.115 11.555 5.265
HETATM 9 C UNK 0001 13.856 11.469 6.066
HETATM 10 C UNK 0001 14.164 10.785 7.379
HETATM 11 O UNK 0001 14.993 9.862 7.443
ATOM 1 N THR A 1 17.047 14.099 3.625
ATOM 2 CA THR A 1 16.967 12.784 4.338
ATOM 3 C THR A 1 15.685 12.755 5.133
1) There is just one residue for the entire model.
2) PDB atom names are lost.
With just one residue and no atom names (CA, especially), I'm afraid these
are totally worthless.
What were they thinking????
Bob
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