[phenixbb] uniq segid problem

jp d yoyoq at yahoo.com
Wed Mar 6 13:08:23 PST 2024


hi,
phenix is crashing with "segid is not unique" problems

i have an old job that ran fine in 1.20, 
in 1.21-5207 i get this (same job script)

Sorry: residue.id_str(suppress_segid=false): segid is not unique:
  pdbres="ALA    65 " segid="PPP "


i think the appropriate place in the log is this:

   Chain: " "
      Number of atoms: 41993
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 1519, 32612
          Duplicate atoms: {'  A,C1*': 112, '  A,C2': 112, '  A,C2*': 112, '  A,C3*': 112, '  A,C4': 112, '  A,C4*': 112, '  A,
C5': 112, '  A,C5*': 112, '  A,C6': 112, '  A,C8': 112, '  A,N1': 112, '  A,N3': 112, '  A,N6': 112, '  A,N7': 112, '  A,N9': 1
12, '  A,O1P': 112, '  A,O2*': 112, '  A,O2P': 112, '  A,O3*': 112, '  A,O4*': 112, '  A,O5*': 112, '  A,P': 112, '  C,C1*': 71
, '  C,C2': 71, '  C,C2*': 71, '  C,C3*': 71, '  C,C4': 71, '  C,C4*': 71, '  C,C5': 71, '  C,C5*': 71, '  C,C6': 71, '  C,N1':
 71, '  C,N3': 71, '  C,N4': 71, '  C,O1P': 71, '  C,O2': 71, '  C,O2*': 71, '  C,O2P': 71, '  C,O3*': 71, '  C,O4*': 71, '  C,
O5*': 71, '  C,P': 71, '  G,C1*': 179, '  G,C2': 179, '  G,C2*': 179, '  G,C3*': 179, '  G,C4': 179, '  G,C4*': 179, '  G,C5': 
179, '  G,C5*': 179, '  G,C6': 179, '  G,C8': 179, '  G,N1': 179, '  G,N2': 179, '  G,N3': 179, '  G,N7': 179, '  G,N9': 179, '
  G,O1P': 179, '  G,O2*': 179, '  G,O2P': 179, '  G,O3*': 179, '  G,O4*': 179, '  G,O5*': 179, '  G,O6': 179, '  G,P': 179, '  
U,C1*': 69, '  U,C2': 69, '  U,C2*': 69, '  U,C3*': 69, '  U,C4': 69, '  U,C4*': 69, '  U,C5': 69, '  U,C5*': 69, '  U,C6': 69,
 '  U,N1': 69, '  U,N3': 69, '  U,O1P': 69, '  U,O2': 69, '  U,O2*': 69, '  U,O2P': 69, '  U,O3*': 69, '  U,O4': 69, '  U,O4*':
 69, '  U,O5*': 69, '  U,P': 69}
       Classifications: {'RNA': 1519}
       Modifications used: {'rna2p': 1, 'rna2p_pur': 82, 'rna2p_pyr': 63, 'rna3p': 10, 'rna3p_pur': 497, 'rna3p_pyr': 444}
       Link IDs: {'rna2p': 146, 'rna3p': 1372}


the 1.20 log does not have these messages and finished normally. 
maybe a wildcard problem with those stars ?

we are not using the '*' in our files 
has anyone seen that ? should i go back to 1.20 ?
or force it to use the 1.20 chem data lib ?

thanks
jpd


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