Dear modeller users,
I modified the top.lib to include the information of HYP, and added the following line in restyp.lib.
HETATM | HYP | O | | HYP | hydroxyproline But when I execute the align2d.py, I got the following error message:
Date and time of compilation : 2014/07/30 10:34:01 MODELLER executable type : i386-w32 Job starting time (YY/MM/DD HH:MM:SS): 2015/04/27 21:32:10
map_res_217E> Single-character residue type - is not a standard residue type (one of the first 21 residues in restyp.lib). read_re_255E> PDB residue type unrecognized: BLK Traceback (most recent call last): File "C:\Users\tangm5\Downloads\basic-example\molecule\align2d - Copy.py", line 3, in <module> env = environ() File "C:\Program Files (x86)\Modeller9.14\modlib\modeller\environ.py", line 45, in __init__ self.libs = Libraries(self._restyp_lib_file, self._rand_seed) File "C:\Program Files (x86)\Modeller9.14\modlib\modeller\libraries.py", line 21, in __init__ self.__read_libs() File "C:\Program Files (x86)\Modeller9.14\modlib\modeller\libraries.py", line 26, in __read_libs _modeller.mod_libraries_read_libs(self.modpt, fh.file_pointer) _modeller.ModellerError: read_re_255E> PDB residue type unrecognized: BLK
If I only modify the top.lib, it won't come out this error and can run smoothly.
Could anybody give me any suggestions about what's wrong with my modification?
Thanks in advance.
On 4/27/15 4:34 AM, Ming Tang wrote: > I modified the top.lib to include the information of HYP, and added the > following line in restyp.lib. > > HETATM | HYP | O | | HYP | hydroxyproline
It sounds like you added this to the start of restyp.lib. The first 21 residue types in this file are "special" - they are the standard amino acids plus a gap - and shouldn't be altered. Add your residue type to the end of the file instead.
Ben Webb, Modeller Caretaker