Hi,
I got the following error when I added a NAG-ASN link in the def file.
/nfs/home/jzhu/xiao/x61b/phenix6/temp/x61b.pdb
Monomer Library directory:
"/nfs/home/jzhu/phenix-1.3b-rc3/ext_ref_files/mon_lib"
Total number of atoms: 46651
apply_cif_link:
data_link: NAG-ASN
mod_id_1: DEL-O1
mod_id_2: DEL-HD22
residue_selection_1: chain S and resname NAG and resid 1001
residue_selection_2: chain A and resname ASN and resid 15
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 46651
Number of chains: 8
Number of residues, atoms: 909, 13713
Unexpected atoms: {'ASN%DEL-HD22,HD22': 1}
Classifications: {'peptide': 909}
Modifications used: {'DEL-HD22': 1, 'NH3': 1}
Link IDs: {'PTRANS': 59, 'TRANS': 847, 'PCIS': 2}
Chain breaks: 3
Number of residues, atoms: 601, 8947
Classifications: {'peptide': 601}
Modifications used: {'NH3': 1}
Link IDs: {'PTRANS': 28, 'TRANS': 569, 'PCIS': 3}
Chain breaks: 2
Number of residues, atoms: 898, 13559
Classifications: {'peptide': 898}
Modifications used: {'NH3': 1}
Link IDs: {'PTRANS': 59, 'TRANS': 836, 'PCIS': 2}
Chain breaks: 3
Number of residues, atoms: 602, 8954
Classifications: {'peptide': 602}
Modifications used: {'NH3': 1}
Link IDs: {'PTRANS': 28, 'TRANS': 570, 'PCIS': 3}
Chain breaks: 2
Number of residues, atoms: 642, 642
Classifications: {'water': 642}
Link IDs: {None: 641}
Number of residues, atoms: 31, 780
Unusual residues: {'MAN': 7, 'NAG%DEL-O1': 1, 'NAG': 23}
Classifications: {'undetermined': 31}
Modifications used: {'DEL-O1': 1}
Link IDs: {None: 30, 'NAG-ASN': 1}
Unresolved non-hydrogen bonds: 30
Unresolved non-hydrogen angles: 60
Unresolved non-hydrogen chiralities: 30
Number of residues, atoms: 16, 16
Unusual residues: {' MG': 2, ' CA': 14}
Classifications: {'undetermined': 16}
Link IDs: {None: 15}
Number of residues, atoms: 4, 40
Unusual residues: {'IMD': 4}
Classifications: {'undetermined': 4}
Link IDs: {None: 3}
Number of atoms with unknown nonbonded energy type symbols: 1
"HD22 ASN A 15 "
Time building chain proxies: 32.54, per 1000 atoms: 0.70
Sorry: Fatal problems interpreting PDB file:
Number of atoms with unknown nonbonded energy type symbols: 1
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 (see phenix.refine documentation).
Also note that phenix.elbow is available to create restraint
definitions for unknown ligands.
Couldn't figure out what went wrong. Can somebody help me? Thanks.
Jianghai
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Jianghai Zhu, Ph.D
CBR Institute for Biomedical Research
Department of Pathology
Harvard Medical School
200 Longwood Ave., Boston, MA 02115
Ph: 617-278-3211
Fx: 618-278-3232
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