[phenixbb] reduce and ready_set problem
Jianghai Zhu
jzhu at idi.harvard.edu
Wed Jan 6 12:52:11 PST 2010
Hi,
I believe I have reported this bug before, but it is not fixed in the phenix.reduce and phenix.ready_set yet. The problem is the hydrogens added by reduce when there is a glycan. Here is the error message.
Number of atoms with unknown nonbonded energy type symbols: 12
"ATOM 8332 HD22 ASN B 99 .*. H "
"ATOM 11820 HD22 ASN B 320 .*. H "
"ATOM 12615 HD22 ASN B 371 .*. H "
"ATOM 14058 HO4 NAG B3320 .*. H "
"ATOM 14086 HO4 NAG B3321 .*. H "
"ATOM 14136 HO4 NAG B3371 .*. H "
"ATOM 22458 HD22 ASN D 99 .*. H "
"ATOM 25955 HD22 ASN D 320 .*. H "
"ATOM 26750 HD22 ASN D 371 .*. H "
"ATOM 28256 HO4 NAG D3320 .*. H "
... (remaining 2 not shown)
...
Sorry: Fatal problems interpreting PDB file:
Number of atoms with unknown nonbonded energy type symbols: 12
Please edit the PDB file to resolve the problems and/or supply a
CIF file with matching restraint definitions, along with
apply_cif_modification and apply_cif_link parameter definitions
if necessary.
Also note that phenix.ready_set and phenix.elbow are available
for creating restraint definitions (CIF files).
The hydrogen left on the N atom of the ASN is correct, but should be named as HD21 as defined in the ccp4 cif library. And the HO4 for the NAG glycan is just wrong. I have to delete all these hydrogens to get phenix.refine going.
-- Jianghai
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