Dear modellers,

I am trying to build an all atom protein model. Therefore I did an analysis of the Histidine types in my template structure and assigned the types HIS, HSE and HSP to the template and the conserved residues in the target sequence.

When I try to model the protein with HSE residues I get the following warnings for each HSE:

iatmcls_286W> MODEL atom not classified: HSE:N HSE iatmcls_286W> MODEL atom not classified: HSE:CA HSE iatmcls_286W> MODEL atom not classified: HSE:NE2 HSE iatmcls_286W> MODEL atom not classified: HSE:CD2 HSE iatmcls_286W> MODEL atom not classified: HSE:ND1 HSE iatmcls_286W> MODEL atom not classified: HSE:CG HSE iatmcls_286W> MODEL atom not classified: HSE:CE1 HSE iatmcls_286W> MODEL atom not classified: HSE:CB HSE iatmcls_286W> MODEL atom not classified: HSE:C HSE iatmcls_286W> MODEL atom not classified: HSE:O HSE

Finally the calculation is terminated with the error message (see also below).

getdata_289_> Proteins (all/accepted): 1 1 irestab_402W> ires, irestp: 85 26 getpdf__392E> Your library requires all bins zero; nbinx: 5 recover____E> ERROR_STATUS >= STOP_ON_ERROR: 1 1

This is not the case if I change all the HSE's in the target sequence (one letter code '6') to HIS ('H').

Can some body give me a hint what is going on here?

Your help is very much appreciated!

Oliver

--------------------------------------------------------------------- ----- the last section of the log file with the final error message:

TOP_________> 157 118 MAKE_RESTRAINTS RESTRAINT_TYPE = 'phi-psi_binormal', ADD_; RESTRAINTS = ON

Dynamically allocated memory at amprmcns [B,kB,MB]: 30686337 29967.125 29.265 make_re_417_> Restraint type to be calculated: phi-psi_binormal openf5__224_> Open 11 OLD SEQUENTIAL ${MODINSTALL6v2}/modlib/mdt.ini openf5__224_> Open 11 OLD SEQUENTIAL ${MODINSTALL6v2}/modlib/mnch1.bin initmdt_400_> Distance function type: 1 openf5__224_> Open 11 OLD SEQUENTIAL ${MODINSTALL6v2}/modlib/mnch1.mdt irddata_401_> USER SYMMETRY, SYMMETRY: 1 T SYMMETRIC = .T. ==> NALN*NALN/2 SYMMETRIC = .F. ==> NALN*NALN All protein pairs always generated. errdih__638_> Missing atoms in a dihedral, residue index, residue type: 1 416 HSE errdih__638_> Missing atoms in a dihedral, residue index, residue type: 1 417 PHE errdih__638_> Missing atoms in a dihedral, residue index, residue type: 3 417 PHE errdih__638_> Missing atoms in a dihedral, residue index, residue type: 4 417 PHE getdata_643_> Protein accepted: rat getdata_289_> Proteins (all/accepted): 1 1 irestab_402W> ires, irestp: 85 26 getpdf__392E> Your library requires all bins zero; nbinx: 5 recover____E> ERROR_STATUS >= STOP_ON_ERROR: 1 1