Hello, I am trying to add three residues (Gly Pro Gly) at the N-terminus of a structure using the addAtoms2.py file attached but I get the following message. It looks as if the atom coordinates are not read properly. Any suggestion? Thank you very much.
initCoords: Warning: unable to read 8364 pdb ATOM entries (nonpseudoatom)
initCoords: still 8383 unknown atomic coordinates
addAtoms2.py(61): fixGeom=AtomSel('''( name C or name CA or name N ) and (resid
158:160)''')
addAtoms2.py(63): import protocol, regularize
addAtoms2.py(69): try:
addAtoms2.py(70): regularize.addUnknownAtoms_new()
X-PLOR>delete sele=(not bondedto known and not known) end
SELRPN: 8383 atoms have been selected out of 8383
MAPIC: Atom numbers being modified
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 0(MAXA= 12800) NBOND= 0(MAXB= 12800)
NTHETA= 0(MAXT= 25600) NGRP= 0(MAXGRP= 6400)
NPHI= 0(MAXP= 1600) NIMPHI= 0(MAXIMP= 6400)
NDON= 0(MAXPAD= 0) NACC= 0(MAXPAD= 0)
NNB= 0(MAXNB= 3200)
X-PLOR>end
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
BOMLEV= 0 reached. Program execution will be terminated.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Subroutine DIE called . Terminating
########################################################################
To unsubscribe from the XPLOR-NIH list, click the following link:
http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
addAtoms2.py
Description: Binary data
