Hi all
I ran a very simpleton modelling procedure with mod6v2 and got this log file with none restraints made. The procedure spontaneously is aborted. The same procedure runs well when no HETATM are considered.
Any hint will be helpful. rgds Frank Alarcon www.brgene.lncc.br
----------------------------------------------------------------------------- TOP FILE : -----------------------------------------------------------------------------
INCLUDE
SET OUTPUT_CONTROL = 1 1 1 1 1 SET ALNFILE = 'serino_ed1.ali' SET KNOWNS = '1BH6' '1GCI' '1LW6' '1MEE' '1SCJ' '1SUP' '1THM' SET SEQUENCE = 'oooo' SET ATOM_FILES_DIRECTORY = './:../atom_files' SET STARTING_MODEL= 1 SET ENDING_MODEL = 5 SET HETATM_IO = on
CALL ROUTINE = 'model'
------------------------------------------------------------------------- THE LOG FILE (ending...) -------------------------------------------------------------------------
Number of atoms to choose from, total : 3220 3220 Atom types to be searched for (ATOM_TYPES) : ALL Residue types to be searched for (RES_TYPES) : HET Selection mode (SELECTION_MODE) : ATOM What to do with atoms & sets (SELECTION_STATUS): INITIALIZE SEGMENT search; residue range (2i5,2a5) : 1 439 1: 439: selatm__462_> Number of selected atoms : 13
List of segments of contiguous residues with at least one selected atom:
SEGMENT RESNUM AA --- RESNUM AA LEN 1 438 : BLK --- 439 : BLK 2
TOP_________> 191 169 MAKE_RESTRAINTS
Dynamically allocated memory at amprmcns [B,kB,MB]: 28880029 28203.152 27.542 make_re_417_> Restraint type to be calculated: distance r_dista_644W> Two basis restraints have means too far apart: ICSR MEAN1 MEAN2 STDEV1 STDEV2 R.VIOL1 R.VIOL2 NEW_SD1 NEW_SD2 r_dista_644W> Two basis restraints have means too far apart: ICSR MEAN1 MEAN2 STDEV1 STDEV2 R.VIOL1 R.VIOL2 NEW_SD1 NEW_SD2 r_dista_644W> Two basis restraints have means too far apart: ICSR MEAN1 MEAN2 STDEV1 STDEV2 R.VIOL1 R.VIOL2 NEW_SD1 NEW_SD2 r_dista_644W> Two basis restraints have means too far apart: ICSR MEAN1 MEAN2 STDEV1 STDEV2 R.VIOL1 R.VIOL2 NEW_SD1 NEW_SD2 r_dista_644W> Two basis restraints have means too far apart: ICSR MEAN1 MEAN2 STDEV1 STDEV2 R.VIOL1 R.VIOL2 NEW_SD1 NEW_SD2 r_dista_644W> Two basis restraints have means too far apart: ICSR MEAN1 MEAN2 STDEV1 STDEV2 R.VIOL1 R.VIOL2 NEW_SD1 NEW_SD2 r_dista_644W> Two basis restraints have means too far apart: ICSR MEAN1 MEAN2 STDEV1 STDEV2 R.VIOL1 R.VIOL2 NEW_SD1 NEW_SD2 r_dista_644W> Two basis restraints have means too far apart: ICSR MEAN1 MEAN2 STDEV1 STDEV2 R.VIOL1 R.VIOL2 NEW_SD1 NEW_SD2
and the same goes on...
------------------------------------------------- WEBMAIL-LNCC Esta mensagem foi enviada utilizanto IMP.