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Average and rms values are for %d distances. # # # Undefined output function, printing distances. # # Producing %s for degenerate and pseudo-atom constraints. # #%-23s %-24s %6s %4s %5s +- %4s : ATOM A ATOM BBOUNDMTD AVERMS : input comment %d %s %s %d %s %s %lf %*s %f %*s %f %[^ ]# Noeformat(%s) ##%3d %s %-5s%3d %s %-5s%3d %s %-5s%3d %s %-5s# %d input lines: %d atom pairs, %d bounds (%d invalid). # violations summary # N violations > 0.%d is %6d (%f per structure) noevio$Id: noevio.c,v 2.46 1997/12/19 10:58:37 garry Exp $Compute table of NOE bounds violations for structure family.$GAPHOME/help/noevio.helpsum r**-6 %s%d,%d# Chemical shift labelling is inactive # Invalid chemical shift labelling fields %d, %d # Chemical shift labelling is inactive # Chemical shift labelling for input fields %d, %d ---# Reading noe constraints from stdin r%s, can't open input file %s, mode %s noevior# Reading noe constraints from %s ? =p??ə?333333?ٙ@@@@@@?Ry\matrix not allocated, level %d %s # Average random number %lg in %lg instances %s # Average random number %lg in %lg instances %s ERROR dinv6, sum <= zero %e WARNING: prog/numb.c/dvnrm: zero length vector %f %f %f @È@È>z򚼯H@Ç;dZF??Ç;dZ??FR9?FR9@Lc@v@v@v@v? !TD-@ !TD- !TD-@ !TD-@ !TD-@!TD- !TD-@!TD- !TD-@ !TD-@Lc@v@vDy\Dy\@v@v@Lc@Lc@LcRadii for %c not found # radii %c %f none-$+$rResidue Libraryr^RES|^ANG|^ATO|^BON|^BOU|^CHI|^CTL|^DIH|^DIS|^FIX|^PLA|^PSE|^TOR|^ENDRES^REScould not allocate reslib %*s %s %s^ENDRESmodule %s, residue %s, %d %s %d molecatoms > MAXATOLIBmodule %s, residue %s, %d %s %d molecbounds > MAXBOULIBmodule %s, residue %s, %d %s %d molecchirals > MAXCHILIBmodule %s, residue %s, %d %s %d molecctlimits > MAXCTLLIBmodule %s, residue %s, %d %s %d molecdistances > MAXDISLIBmodule %s, residue %s, %d %s %d molecfixeds > MAXFIXLIBmodule %s, residue %s, %d %s %d molecplanars > MAXPLALIBmodule %s, residue %s, %d %s %d molecpseudos > MAXPSELIBmodule %s, residue %s, %d %s %d molectorsions > MAXTORLIB^ATO%*s %s %c %d %f %f %f %[^ ]module %s, residue %s, %d %s %d molecbonded atoms > MAXBONDEDATOMS^BOU%*s %s %s %f %f^CHI%*s %s %s %s %s %f %f^BON|^ANG|^DIH|^DIS%*s %s %s %f %f^BON^ANG^DIH^DIS^FIX%*s %[^ ]module %s, residue %s, %d %s %d molecfixed atoms > MAXFIXEDATOMS^PLA%*s %[^ ]module %s, residue %s, %d %s %d molecplane atoms > MAXPLANEATOMS^PSE%*s %[^ ]module %s, residue %s, %d %s %d molecpseudo atoms > MAXPSEUDOATOMS^TORnone%*s %s %s %s %s %s %d %d %s %s%s, incorrect torsion res %s, %s molecnone# torsion %s %s regex A:{%s} none# torsion %s %s regex D:{%s} ^CTL%*s %s %[^ ]module %s, residue %s, %d %s %d molecctlimit atoms !=# max ato %3d MAXATOLIB %3d # max bou %3d MAXBOULIB %3d # max chi %3d MAXCHILIB %3d # max ctl %3d MAXCTLLIB %3d # max dis %3d MAXDISLIB %3d # max fix %3d MAXFIXLIB %3d # max pla %3d MAXPLALIB %3d # max pse %3d MAXPSELIB %3d # max tor %3d MAXTORLIB %3d residues in libraryresidue %s slc %s has %d atoms (%-5s %2d) %c %10.4f %10.4f %10.4f bond(%-5s %2d) %d bounds (%-5s %2d) (%-5s %2d) %10.4f %10.4f %d chirals (%-5s %2d) (%-5s %2d) (%-5s %2d) (%-5s %2d) %10.4f %10.4f %d distances (%-5s %2d) (%-5s %2d) %10.4f %10.4f %d fixeds (%2d):(%-5s %2d) %d planars (%2d):(%-5s %2d) %d pseudos (%2d):(%-5s %2d) %d torsions (%-5s):(%-5s %2d) %d ctlimits (%-5s):(%-5s %2d) # %12d Library residues freed ^%s$^%s$rSequencer#could not allocate %s sequencecould not allocate %s sequence%d %sU# %12d residues in sequence %s wSequencew%3d %s # %12d Sequence elements written to %s could not allocate %s sequencecould not allocate %s sequenceU# %12d Residues in molecule sequence. residue %d %s slc %s # %12d Sequence residues freed could not allocate %s could not allocate %s Residue %s not found in reslib %3d %s %-5scould not allocate %s could not allocate %s atoms in molecule by sequencerMoleculer#%d %s %s %fimproper molecule line %s could not allocate %s moleculecould not allocate %s molecule%3d %s %-5s# %12d molecule atoms read from %s molecule %-12s %f wMoleculew%-12s %8g # %12d molecule atoms written to %s ^%s$# %12d Molecule atoms freed atom name not found for point %datom type not found for point %d^[-]*[0-9][0-9]*[-][-]*[0-9][0-9]*^[-]*[0-9][0-9]*[-]residue %d out of range (%d %d) # %12d Residues selected in "%s" # %12d Atoms selected in "%s" # Comparing selected and target molecule atoms Different numbers of atoms selected %d %d Different numbers of atoms selected %d %d Atoms do not match (mol1) %d %d %s (mol2) %d %d %s Atoms do not match (mol1) %d %d %s (mol2) %d %d %s # %12d Matching atom types in two molecules ^%s$^%s$# Atom %s deleted from molecule atoms in molecule (total)Cannot allocate molbound[%dxBND] rbounds listr^bound%*s %*s %*s %d %s %s %*s %*s %d %s %s %*s %f %fimproper bounds format line %d %3d %s %-5satom i %s not in molecule line %d %3d %s %-5satom j %s not in molecule line %d # %12d bounds read from %s bound type %d undefinedbound %-10s %2d(%s) %2d(%s) %f %f # %12d b.i>b.j conversions # %12d b.ij>b.ij conversions Unable to sort empty bounds list for %s. Unable to sort empty bounds list for %s. atom %d(%s) has the following bounds # %12d Bounds freed reslib_bondsResidue %s not found in reslib %3d %s %-5s# Atom not found in molecule (%d %s), %s continuing...Atom not in res (%s) # Atom not found in molecule (%d %s), %s continuing...%s distance [%s %d=%d, %s %d=%d] %f %f bondbond distances from reslibstruct_bondsResidue %s not found in reslib %3d %s %-5s# Atom not found in molecule (%d %s), %s continuing...Atom not in res (%s) # Atom not found in molecule (%d %s), %s continuing...# Bond %s %s fabs(reslib %g - struct %g) = %g, ignored... %s distance [%s %d=%d, %s %d=%d] %f %f bondbond distances from structureResidue %s not found in reslib # Atom not found in molecule (%d %s), %s continuing...Atom not in res (%s) Atom not in res (%s) # Atom not found in molecule (%d %s), %s continuing...%s distance [%s %d=%d, %s %d=%d] %f %f anglebond angles from reslibResidue %s not found in reslib # Atom not found in molecule (%d %s), %s continuing...Atom not in res (%s) Atom not in res (%s) # Atom not found in molecule (%d %s), %s continuing...# Angle %s %s fabs(reslib %g - struct %g) = %g, ignored... %s distance [%s %d=%d, %s %d=%d] %f %f anglebond angles from structureResidue %s not found in reslib Atom not in res (%s) # Atom not found in molecule (%d %s), %s continuing...fixed [%d %s=%d (%d)] %s distance [%s %d=%d, %s %d=%d] %f %f fixedfixed distances from reslibResidue %s not found in reslib Atom not in res (%s) # Atom not found in molecule (%d %s), %s continuing...fixed [%d %s=%d (%d)] # Fixed %s %s fabs(reslib %g - struct %g) = %g, ignored... %s distance [%s %d=%d, %s %d=%d] %f %f fixedfixed distances from structureResidue %s not found in reslib # Atom not found in molecule (%d %s), %s continuing...# Atom not found in molecule (%d %s), %s continuing...%s distance [%s %d=%d, %s %d=%d] %f %f distaddl distances from reslibResidue %s not found in reslib # Atom not found in molecule (%d %s), %s continuing...# Atom not found in molecule (%d %s), %s continuing...# Dist %s %s fabs(reslib %g - struct %g) = %g, ignored... %s distance [%s %d=%d, %s %d=%d] %f %f distaddl distances from structureResidue %s not found in reslib %s distance [%s %d=%d, %s %d=%d] %f %f distaddl bounds from reslibResidue %s not found in reslib cistrans error %s %s %s %s, %f %f %s %s %s %s %f %f cistrans distances (explicit 1-4)%s %s candidate %s (%d) %s (%d) %s^! A match %s, forced in A ^! D match %s, forced in D ^!A anti selected A B C colinear distance xBxC, in D not selected BC error in cistrans14 %s %s %s bound already exists %s %s # d14search %s: %s %s %s %s %g %g %g # %s Estimated max d14 grid error %g > tolerance %g cistrans distances (torsional 1-4)wTorsion DefinitionswTORSION %s %g %g BOND %s %s [ %-16s %9.4f %10d ] [ %-16s %9.4f %10d ] ENDTOR # %12d torsion definitions written %s wTorsion SearchwTORSION %s %g %g %g # %12d torsion search angles written %s # ALLOWED %s (%d): %d # Torsion %s is completely disallowed # Torsion %s is completely disallowed # %12ld product space wTorsion SearchwALLOWED %s %d # %12d torsion search angles re-written %s apply_torsion_constraintsr# %s, file %s cannot be opened (ignored) # %s, file %s cannot be opened (ignored) # %12d torsion constraints %d %s %s %d %d%3d %s %-5s# Torsion constraint %s not found! # Torsion bound for %s %d %d applied. # %12d torsion constraints %s Residue %s not found in reslib %3d %s %-5s%s A aggregate %s na %d A %d %s D aggregate %s nd %d D %d %s no aggregate A atoms in torsion %s no aggregate D atoms in torsion %s Atom not in res %s could not allocate torsion %s maxagg (%d) > exceeds MAXAGG (%d) # %12d maximum aggregate size (MAXAGG %d) torsion angles definedname not found for torsion %d# Torsion %s lb=%d ub=%d in=%d np=%d # Atoms%3d [v %d] [a %d] read_torlstrr^ALLO|^TORS%*s %d %s %s %[^#]%[^ ]%3d %s %-5scould not allocate %s torlstcould not allocate %s torlst^ALLOmolec%d%d %d %dIncorrect Anglist Torsion %s Incorrect Anglist Torsion %s # %12d Torsion elements read from %s ^%s$read_a_torsion_definition%*s %d %s %s %d %d%3d %s %-5s^ENDTOR^BOND%*s %d %s %s %d %s %s^[[]^[]]%s error, %d > %d MAXAGG) %d %s %s %f %d%s, Unrecognized input line in %s: %s %3d %s %-5sread_torsion_definitionsrr#^TORSIONcould not allocate %s torlstcould not allocate %s torlst# read_torsion_definition: %s# %12d torsion definitions read %s %s: %-20s has %d points BOND (%d) (%d) ATOMS (%d,%s) (%d,%s) (%d,%s) (%d,%s) R%d %3d, %s %9.4f %d # Updated torlst %s could not allocate %s double_torlstcould not allocate %s double_torlstcould not allocate %s double_torlstcould not allocate %s double_torlst# %12d Torsions on doubled list # Rotgrp %d %d %d, %d # %d %s %g %d # Deleting atom (%d) %s from rotgrp covalent %s %d deletions %s %d distances %s %s %10.4f %10.4f %d torsions %s %d %d %d, %d %d [ %d, %s %g %d ] bond %d %d [ %d, %s %g %d ] r# read_covalent, file %s cannot be opened (ignored) # Covalent file %s ^COV|^ENDCOV|^DEL|^BON|^ANG|^TOR^COVcould not allocate %s covalentcould not allocate %s covalent%*s %[^ ]^ENDCOVmodule %s, covalent %s, %d %s %d molecdeletions > MAXDELMOLmodule %s, covalent %s, %d %s %d molecdistances > MAXDISMOLmodule %s, covalent %s, %d %s %d molectorsions > MAXTORMOL^DEL%*s %d %s %s%3d %s %-5s^BON|^ANG%*s %d %s %s %d %s %s %f %f%3d %s %-5s^BON^ANG^TOR# max del %3d MAXDELMOL %3d # max dis %3d MAXDISMOL %3d # max tor %3d MAXTORMOL %3d covalent entries readdo_covalent_bounds# %s ! atom not found %s # %s ! atom not found %s # %s ! bound exists %s %s %f %f # Adding covalent bound %s %s %g %g %d # %12d covalent bound distances do_covalent_torsions%s, atoms %s and %s are not bonded # Torsion %s definition replaced %s, could not allocate torsion %s # %12d covalent torsion definitions # %12d Chiral definitions freed chiral %5d %-12s %-12s %-12s %-12s %7.4f %7.4f wChiral boundsw%s %s %s %s %s %7.4f %7.4f # %12d chiral bounds written %s Residue %s not found in reslib # interres center %d %s %d %s # Atom not found in molecule (%d %s), %s continuing...# chiralcenter error %s %d > %d %s (ignored)# interres cen %d %s %d %s Atom not in res (%s) # Atom not found in molecule (%d %s), %s continuing... strange chiral error %s q = %d could not allocate %s chiralcould not allocate %s chiralchiral centers from reslibResidue %s not found in reslib could not allocate %s planarcould not allocate %s planarplanar centers from reslib# %d, %d %s %s %d %s %d %s %d %s %d %g could not allocate %s chiralcould not allocate %s chiral# %12d Chiral centers from molecular structure ATOM %5d %-4s %-4s %4d pdb name not found for point %dTHREED allocation failure, size %d USE allocation failure, size %d read_structurerrDGtitle line missing in DG fileorigin line missing in DG fileother line missing in DG fileDGFILEDG%d %s %d %s %f %f %f %[^ ]^ATOM|^HETATM%6s%5d%*c%4s%c%3s%*c%c%4d%c %f %f %f%3d %s %-5s# atom %s !~ subset %s HOHcould not allocate %s could not allocate %s # %12d subset atoms in %s read_structure_molrrDGtitle line missing in DG fileorigin line missing in DG fileother line missing in DG fileDGFILEDG%d %s %d %s %f %f %f %[^ ]^ATOM|^HETATM%6s%5d%*c%4s%c%3s%*c%c%4d%c %f %f %f%3d %s %-5s# atom %s !~ subset %s HOHcould not allocate %s could not allocate %s # %12d subset atoms in %s comp_structure_molrrDGtitle line missing in DG fileorigin line missing in DG fileother line missing in DG fileDGFILEDG%d %s %d %s %f %f %f %[^ ]^ATOM|^HETATM%6s%5d%*c%4s%c%3s%*c%c%4d%c %f %f %f%3d %s %-5s# atom %s !~ subset %s HOH%s, file %s, atom not in mol, %s # %12d subset atoms in %s write_dg_structurewwDG format file: %s %s Number of residues: %4d; number of points: %4d; number of subunits: %4d; number of dimensions: %4d %5d %-5s %5d %-5s %10.4f %10.4f %10.4f # %12d atoms written to %s in DG format write_pdb_structurewwREMARK filename %s REMARK %s REMARK natoms= %d ATOM %5d %-4s %-4s %4d %8.3f%8.3f%8.3f TER # %12d atoms written to %s in PDB format read_structure_xyzrrDGtitle line missing in DG fileorigin line missing in DG fileother line missing in DG fileDGFILEDG%d %s %d %s %f %f %f %[^ ]^ATOM|^HETATM%6s%5d%*c%4s%c%3s%*c%c%4d%c %f %f %f%3d %s %-5s# atom %s !~ subset %s HOH# %12d Atom positions read from %s Allocation failure 1, threed_matrixAllocation failure 2, threed_matrixallocate_structure/dev/null# Allocating memory for %d atom positions. # %d-atom, %s-format structure read from %s. write_structuresrr#%s%s%sDG# structures written to %s. allocate_structuresrr#%srr# Structure %d # %d Homologous structures found in %s. # Allocating memory for %dx%d atom positions. rr#%srr# %d %d-atom, %s-format structure filenames read from %s. # # Defining torsions for chain >%c< # # attempting to define torsion %d %s %s # %3d %s %-5s undefined: %s %d (%d)%-14s could not allocate %s toranglecould not allocate %s torangle%3d %s %-5storsion library degeneracy error %d != %d torsion angles defined in molecule/dev/null# %12d Additional user-defined angles. rmolecr#%d %s %s %d %s %s %d %s %s %d %s %s %d %s %sNumber of fields != 15: %sexiting... %3d %s %-5s# Angle %s :(%3d) %sundefined could not allocate %s toranglecould not allocate %s torangledefined # %12d User-defined torsion in the molecule ilist %d value %d could not allocate %s ilistcould not allocate %s ilistcould not allocate %s ilistcould not allocate %s ilistAllocation failure, vectorAllocation failure, ivectorAllocation failure, dvectorAllocation failure 1, matrixAllocation failure 2, matrixAllocation failure 1, imatrixAllocation failure 2, imatrixAllocation failure 1, dmatrixAllocation failure 2, dmatrixAllocation failure, submatrixAllocation failure, convert_matrixAllocation failure 1, matrixAllocation failure 2, matrixAllocation failure 1, prmatrixAllocation failure 2, prmatrixAllocation failure 1, pimatrixAllocation failure 2, pimatrixradii sums..largereal bounds inserted# radcor %s %s (%d %d %d) %g -> %g # %12d %s %d (%12s) (%12s) %g radii corrections type:radii corrections madewBinary bounds matrixwwrite_bnd_matrix error %d # %12d [ %dx(%d-1)/2 ] Bounds matrix written to %s Unable to allocate (%d) bound matrix Unable to allocate (%d) bound matrix Unable to allocate (%d) bound matrix Unable to allocate (%d) bound matrix # %12d x %d Matrix allocated for bounds /dev/nullrmolecr%s, read_bounds_matrix, error, ij=%d %d. molec# %12d x %d Bounds matrix read from %s # do_radii, radii scale factor is %g Sum radii for %d (%-12s) %d (%-12s) set to %f radii sum..largereal bounds inserted# do_radii_corrections, radii scale factor is %g # radii correction %s %s %g -> %g # %12d %s %d (%12s) (%12s) %g Radii corrections of type:radii corrections madebounds inserted into matrix# triangle viol %d %d, %e # %12d,%d lower,upper bound corrections changes, %d viols, rms span %.3f (N^3)do_sign_bounds error, %d %d %f %f # %12d Bounds changed sign in matrix wBounds matrixw%s write_bounds_matrix error, element ij=%d %d molec# %12d [ %dx(%d-1)/2 ] Bounds matrix written to %s :o:o<# <# <# <# ??PbM?PbM=@v@f@f@vf@v<# =}F?GOERROR %d ERROR %d ERROR %d ERROR %d ERROR %d ERROR %d ERROR %d ERROR %d ERROR %d ERROR %d ERROR %d ERROR %d ERROR %d ERROR %d ERROR %d ERROR %d ERROR %d ERROR %d ERROR %d ERROR %d ERROR %d ERROR %d ERROR %d ERROR %d ERROR %d /usr/bin/nawk %cBEGIN{if("%s"%c~/%s/)exit(1);exit(0)}%c@P@@@D@@@,@ @@@@@@@x@@@@L@@d@@@@@@@@@@@@@@@@@@@@@%s ERROR file %s open mode "%s" %s ERROR file %s open mode "%s" %s ERROR file %s line %d "%s" # %s: Read %d %s from file %s %[^$]%*c%s# r %s%s%s%s%s%s%s%s%s[ %g %g ] [ %g %g ] %d ( %s %d ) # no restraints lower %g upper %g n %d value %d is %g UNDEFINED %g %g %g /dev/nullr# Cannot open restraints file %s (ignored) # Cannot open restraints file %s (ignored) # %12d restraints # Default restraint type %s (%d), %d atoms, %d bounds null#^noe|^dis|^dra|^jhn|^jha|^jnn|^jrhn|^jrha|^jrnn|^ang|^tor|^ato|^vol|^dot|^pla|^hbo# %12d Restraints of type %s read Restraint, info not found, %s line %d file %s AD|ad|VT|vt# Restraint type now %s (%d), %d atoms nonenonenone%d %s %s %[^# ]%3d %s %-5sRestraint, natm %d!=%d, line %d file %s Restraint, atm %d (%s) not found, line %d file %s could not allocate restraint [|]|[+]+[*]*%f %[^# ]Restraint, bounds or relational, line %d file %s null# %12d restraints of type %s # %12d restraints read from %s nullvol# Restraint type %s, %d atoms, %d bounds could not allocate restraint # %12d Total restraints from chirality could not allocate restraint # Activating inter-submolecule restraints. could not allocate restraint # %12d Restraints freed # %8d violatns %s# %s# %8d violatns %s %s %s %s %s %s %s %s %s [ %g %g ] [ %g %g ] %s [ %g %g ] [ %g %g ] # Prune restraints. # Restraint is non-redundant # Restraint is redundant error, restraint not found error, restraint not found # Removed: # %12d terms in %d restraints deleted (%d total terms) wstandard out# Writing restraints to %s %*c%s# Default restraint type %s %*c%s # Restraint type now %s %s %s %s %s %s %s %s %s %s %s %g %g %g # %12d restraints written to %s @8@8DyDyUUUUUUyyy?FR9@?ffffff?ffffffy?FR9??y?FR9?333333?333333yyyy@Lcy@LcyyyyyyDyyDyDyDyDyDyy# %12d %-40s %8.3f CPU sec %s%[^ ]ERROR, index out of range: %s in %s, %d <= %d USERUSER not defined?! # %s, %s $$%1s%[^/]%s/bin/cat %s # Doing /bin/cat %s NOTE: pipe to "more" to review more slowly. USERno usermail -s "your >><< calculation on machine >>HOSTNAMEHOSTNAME not defined?! << " USERUSER not defined?! < /dev/null range_check_float%s F_RANGE ERROR, "%s" l (%f) > u (%f). %s F_RANGE ERROR, "%s" l (%f) > u (%f). %s F_LOWER ERROR, "%s" l (%f) > v (%f). %s F_LOWER ERROR, "%s" l (%f) > v (%f). %s F_UPPER ERROR, "%s" v (%f) > u (%f). %s F_UPPER ERROR, "%s" v (%f) > u (%f). # %s is F satisfied (%f)<=(%f)<=(%f). check_range_int%s I_RANGE ERROR, "%s" l (%d) > u (%d). %s I_RANGE ERROR, "%s" l (%d) > u (%d). %s I_LOWER ERROR, "%s" l (%d) > v (%d). %s I_LOWER ERROR, "%s" l (%d) > v (%d). %s I_UPPER ERROR, "%s" v (%d) > u (%d). %s I_UPPER ERROR, "%s" v (%d) > u (%d). # %s is I satisfied (%d)<=(%d)<=(%d). no directoryuname error. Exiting... # %s - %s # Revision %s # Executable %s # User %s # Date %s # Hostname %s # Directory %s # Architecture %s %s %s # Please include pertinent information in communications to: # Program author %s # Garry P. Gippert, garry@scripps.edu, garry@bor.fkem2.lth.se-def (use all default settings) -help (get more help) -helpcommand line not parsed %s parameter collision: %s %s %s parameter collision: %s %s ^[$]%*1s%[^/]%s%s%s%d# Default para %-8s %-24d %s %ld# Default para %-8s %-24ld %s %d# Default para %-8s %-24d %s %f# Default para %-8s %-24f %s %e# Default para %-8s %-24e %s # Default para %-8s %-24s %s %s# Default para %-8s %-24s %s %s# Default para %-8s %-24s %s -def# User selects default everything %d# User selects %-8s %-24d %s %d# User selects %-8s %-24d %s %ld# User selects %-8s %-24ld %s %f# User selects %-8s %-24f %s %f# User selects %-8s %-24e %s %s# User selects %-8s %-24s %s %s# User selects %-8s %-24s %s %s# User selects %-8s %-24s %s # ERROR %-8s %s not a parameter %-10s%-32s %s ARGUMENTDEFAULTDESCRIPTION%-10s%-32s %s read_pseudomaprr#molio# Ignoring pseudoatom map: %scould not allocate pseudo # Defined %d pseudomap definitions from %s. read_vdw_filerrATOM:ATOM:%*s %s %fPAIR:PAIR:%*s %s %s %d %dHBSC:HBSC:%*s %f14SC:14SC:%*s %f%s TOOMANYRADII %d <= %d in %s %s TOOMANYHBPAIRS %d <= %d in %s # %s: %d radii, %d hbpairs read from %s # %s: %f 1-4 %f hb factors read from %s %s %-5s %-5s %-5s%sread_hetatmlibrHetatm Libraryr#%s %s %s %s TOOMANYHETATMLIB %d <= %d in %s # %s: %d hetatm pairs read from %s correlate_asglook match %-5s %-5s %-5s hetatm check %5d %-5s %-5s h match %5d %-5s %-5s p %5d %-5s %-5s CAP correlation %d: %d %s %s %f, %d %s %s %f %s TOOMANYHETATMCORR (%d) exceeded (%d) JNAJNAJNAJNA+JNA+JNA+JNA-JNA-JNA-JABJABJABJAB+JAB+JAB+JAB-JAB-JAB-JNBJNBJNBJNB-JNB-JNB-JNB+JNB+JNB+NNNHNHNHNPROPROPROCPROCPROCPROSpecial case not considered, continue; Special case # assignment NOT correlated # %s: %d heterm/proton shifts correlated # %s: %d hetero/proton shifts NOT correlated %s%5d %-5s %-5s %12.7f %s%sasgrAssigmentr#JNA_TO_PHIJNA_TO_PHI%d %s %s %f %[^ ]JJ%3d %s %-5s %s TOOMANYASSIGNMENTS %d <= %d in %s # %s read %s return %d sizeof_structureDGDG# Welcome to %s rr%s Line %d not readable, DG file# %s%d %s %d %s %f %f %fATOMATOMHETATMHETATM%6s%5d%*c%4s%c%3s%*c%c%4d%c %f %f %f# %s%d: %-6s%5d %-4s %-3s %4d %8.3f%8.3f%8.3f # %s: %d atoms in %s DGFILE%d %s %d %s %f %f %f %[^ ]molioparse_dg_line%dATOMATOMHETATMHETATM# %s%6s%5d%*c%4s%c%3s%*c%c%4d%c %f %f %fread_molrr%d %s %s%s error, file %s, line %s HOHATOM%s%s%3d %s %-5s%3d %-6s %5d %-4s%-3s %4d %8.3f%8.3f%8.3f # %5d subset atoms read from %s read_structure_oldDGDGDGrrnot enough lines in DG file# title : %snot enough lines in DG file# origin : %snot enough lines in DG file# other : %sHOH%s%s%3d %s %-5s%3d %-6s %5d %-4s%-3s %4d %8.3f%8.3f%8.3f # %s in %s format has %d subset atoms VDWRADIUS %s: WARNING, atom %s not in RADIUS list, using 0.0. %s: WARNING, duplicate radius match %s, %s and %s atom_num%s atom (%d %s) not found; molecule ([%d] %d %s %s to [%d] %d %s %s). # %s CAUTION; atom (%d %s) not in [%d:%s %d:%s] read_maplibrr#RESIDUERESIDUE%*s %sMAPPINGMAPPINGmolioread_maplib/MAPPING%s%s%s# MAP, naPSEUDOCPSEUDOCmolioread_maplib/PSEUDOC%s%s%s%f%s: Too many # %s: %d mappings read; read_torsion_defsrr#could not allocate tor %s %s %s %s %s %s %[^ ]-$+$^DEGEN%*s %d %f %f %s %s %s %s# %12d Torsion definitions read from %s reorder_molecule too few atoms # Number of residues in molecule: %d. error %s abs value > 1 %f d14 cos(abc)d %f %f %f error %s abs value > 1 %f d14 cos(bcd)d %f %f %f error %s abs value > 1 %f d14 cos(abc)d %f %f %f error %s abs value > 1 %f d14 cos(bcd)d %f %f %f error %s abs value > 1 %f d14 cos(abc)d %f %f %f error %s abs value > 1 %f d14 cos(bcd)d %f %f %f error %s abs value > 1 %f d15 cos(abc)d %f %f %f error %s abs value > 1 %f d15 cos(bcd)d %f %f %f error %s abs value > 1 %f d15 cos(cde)d %f %f %f %g %g %f new min %f -> %fnew max %f -> %f min %f %f %f max %f %f %f yyyyyyyy@v@ÇQÇQ?FR9@ÇQÇQyyyy@!TD-@ !TD-@f@!TD-yyyyyy@i =qi =q``` `( `0`H`L`T`h`l`t`````  ```  `aa a$a@aL aTalap axaa  aaa  aaa $ab b (bb<%5.1f%6.2f%7.3f . . . %3d %3d %3d =<# :onullbondanglefixeddihedctlim bound@distexpothertriangALANCHACBCYSNCHACBASPNCHACBGLUNCHACBPHENCHACBHISNCHACBILENCHACBLYSNCHACBLEUNCHACBMETNCHACBASNNCHACBPRONCHACBGLNNCHACBARGNCHACBSERNCHACBTHRNCHACBVALNCHACBTRPNCHACBTYRNCHACBILECACG2CG1HBLEUCBCD1CD2HGTHRCACG2OG1HBVALCACG1CG2HBADEC5'O4'C3'H4'CYTC5'O4'C3'H4'GUAC5'O4'C3'H4'THYC5'O4'C3'H4'URAC5'O4'C3'H4'ADEC4'O3'C2'H3'CYTC4'O3'C2'H3'GUAC4'O3'C2'H3'THYC4'O3'C2'H3'URAC4'O3'C2'H3'ADEC2'O4'N9H1'CYTC2'O4'N1H1'GUAC2'O4'N9H1'THYC2'O4'N1H1'URAC2'O4'N1H1'H?s33N?O?K?C?33S?Z?33P?ffMQ .* HN .* O ?ff .* HN SER OG ?ff .* HN SER OG @ .* HN THR OG1 ?ff .* HN THR OG1 @ .* HN CYS SG ?ff .* HN CYS SG @ .* HN ASP OD1 ?ff .* HN ASP OD2 ?ff .* HN ASN OD1 ?ff .* HN MET SD ?ff .* HN HIS ND1 ?ff .* HN HISP ND1 ?ff .* HN GLU OE1 ?ff .* HN GLU OE2 ?ff .* HN GLN OE1 ?ff .* HN HIS NE2 ?ff .* HN HISP NE2 ?ff .* HN TYR OH ?ff SER HG .* O ?ff THR HG1 .* O ?ff CYS HG .* O ?ff ASP HD2 .* O ?ff ASN HD21 .* O ?ff ASN HD22 .* O ?ff HIS HD1 .* O ?ff HISP HD1 .* O ?ff GLU HE2 .* O ?ff GLN HE21 .* O ?ff GLN HE22 .* O ?ff HIS HE2 .* O ?ff HISP HE2 .* O ?ff TRP HE1 .* O ?ff LYS HZ1 .* O ?ff LYS HZ2 .* O ?ff LYS HZ3 .* O ?ff TYR HH .* O ?ff HIS HD1 ASP OD1 ?ff HIS HD1 ASP OD2 ?ff HIS HD1 ASN OD1 ?ff HIS HD1 GLU OE1 ?ff HIS HD1 GLU OE2 ?ff HIS HD1 GLN OE1 ?ff~D<P$(x< @^noeB^disB^draB^jhnB4^jhaB$^jnnB^jrhnB^jrhaB^jrnnB^angB^torBH^atoB@^volBX^dotB^plaB^hboB °lǨLˈ`@ABCDkpdx `3UQi`<ߌnpDukj0(P\pN|'Kh k$ @n,@n@o@p@x @zd@@@X@@|@@@@@l@ @(@@d@@H@¬@@@ @Ũ@ @@@Ҽ@$@Ӕ@h@D@ٌ@ڸ@ۄAAAAA(AA ,A A AXAAAAA\A 4A A!A"pA%tA*A+@A+A,A-A.A.A00A0A1A3A6A=(AtA|lAAAApAA(AAA(AA|AAAAA„AAA$AAHAA<BBB B BBBB&B+B,pB,B-B1xB8BFBZBeBfBqBr(BtBvBx$Bz,BzB{B~B~BLBPB,BBB4B$BBHBBB|BdBB$BB`BͨBΨBTBBxBBـBBۜBBBlBBBBBxBBxBBBLC CCC.\C4|C8CQ҈`pPX        $ ( , 0 ``x|πτψϐϴϸ$@D@DHLHL`888ބވތޔXxp 2B`B(Ȉdw0$ +(&@ "aP P   @C(6# ! 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crt1text.sLOCALSZFRAMESZRAOFFGPOFF__start10$00000000001$0000000000_mcount/vince/6.2-mar09/root/usr/include/regdef.h/vince/6.2-mar09/root/usr/include/sgidefs.h/vince/6.2-mar09/root/usr/include/sys/fpregdef.h/vince/6.2-mar09/root/usr/include/asm.hcrt1tinit.s__istartnoevio.cpseudoatomresetshiftnameprintdsetgroupcompute_noe_distancesstrip_atom_typeprocess_noesmain./../prog/prog.h./../prog/gstring.h./../gap.h./analysis.h/usr/include/stdio.h./../prog/../prog/regexp.h/usr/include/string.h/usr/include/math.h./../prog/../prog/numb.h./../prog/../prog/molec.h./../prog/../prog/misc.h./../prog/../prog/molio.hnumb.cunitroundnearestmminordeterminantdetcofmatrix_printmatrix_randmatrix_zeromatrix_addmatrix_submatrix_multmatrix_mult_trmatrix_mult_tlmatrix_copymatrix_tranmatrix_absmatrix_setmatrix_widenmatrix_sqrtmatrix_sqrmatrix_signmatrix_normmatrix_opmatrix_scalematrix_prod_diagmatrix_prod_tran_diagvector_diagvector_rotatvrotmatrix_deflatevector_copyvector_sortvector_printvector_scalevector_normvector_zerovector_absvector_ratiovector_randivector_copyivector_printivector_minivector_maxdvector_minvector_minrvector_maxdvector_maxvector_maxdvector_sumvector_sumdvector_avevector_avesignsqrssqrtvector_twopiavedvector_rmsvector_rmsvector_twopirmsdvector_ave_cutvector_ave_cutdvector_rms_cutvector_rms_cutvector_dotvector_correlationtwopinpivlendotvnrmvaddvsubcrossnormaldistancedinv6distsqrtriplecosanglecostodegvolumenorvoldihviotorangdihangvtorsionddotdcrossdvsubddsqrdvnrmdtripledvolumeddihangdvtorsion./prog.hmolec.clinerestoflinewordsradii_from_ntypprint_radiigetroffalloc_reslibreslib_lengthread_reslibprint_reslibfree_reslibresidue_in_reslibatom_in_residuealloc_sequencesequence_lengthread_sequencewrite_sequencesequence_minimumsequence_maximumsequence_from_moleculeprint_sequencefree_sequencealloc_moleculemolecule_lengthsubset_molmolecule_from_sequenceread_moleculeprint_moleculedo_write_moleculemolpointmolecule_atom_in_residuefree_moleculeatom_rnumatom_nameatom_chainatom_typeatom_numberintrangeselect_residuesselect_atomscheck_selectionatom_in_subsetatom_in_moleculeatom_in_chaindelete_moleculename_in_moleculedo_covalent_modificationsbound_lengthallocate_molboundsaddboundread_boundsreboundreplaceboundfindboundpairdispairtolpairdistolcovalentboundisbondbounddisupdateboundbound_descrprintboundswapboundssortboundijsortbounddtsortmolboundprintmolboundfree_boundthreed_distancereslib_bondsmodulecheckdisstruct_bondsmodulereslib_anglesstruct_anglesreslib_fixedsstruct_fixedsreslib_distancesstruct_distancesreslib_boundsdo_cistransaggregateaggregate_geometryaggregate_orderdo_cistrans14alloc_torsiontorsion_lengthtorsion_by_namedo_write_torsionsdo_write_searchshow_projectionsdo_rewrite_searchdihedral_in_residuedihedral_rangeapply_torsion_constraintsmoduledo_torsionsalloc_torlsttorlst_lengthtorsion_in_listtorsion_nametorsion_numberprint_torsionprint_torlstread_torlstmoduletanumfind_zero_phase_atomread_a_torsion_definitionmoduleread_torsion_definitionsmodulecopy_atomcopy_torlstinvt_torlstupdate_torlstdouble_torlstmaximum_aggregaterotgrpprint_rotgrprotgrp_common_atomsdelete_atom_in_rotgrpprune_rotgrpcopy_rotgrpalloc_covalentcovalent_lengthprint_covalentread_covalentdo_covalent_boundsmoduledo_covalent_torsionsmodulealloc_chiralfree_chiraladdchiralprintchiralchiral_lengthdo_write_chiralvolume_in_residuefindcentersortcenterchiralcentersplanarcenterschiralmoleculepdb_nameallocate_xyzfree_xyzreset_xyzsubset_xyzload_xyzcondense_xyzmirror_xyzallocate_useatom_serial_numbercardatm_typealt_loc_indresidue_nameinsertion_codechain_idresidue_sequence_numberxyznamendimnnbrnbrwrapread_structuremoduleread_structure_molmodulecomp_structure_molmodulewrite_dg_structuremodulewrite_pdb_structuremoduleread_structure_xyzmodulethreed_matrixfree_threed_matrixallocate_structuremodulewrite_structuresmoduleallocate_structuresmodulealloc_torangledefine_anglesuser_defined_anglesalloc_ilistfree_ilistlength_ilistprint_ilistilistresilistvectorfree_vectorivectorfree_ivectordvectorfree_dvectormatrixfree_matriximatrixfree_imatrixdmatrixfree_dmatrixsubmatrixfree_submatrixconvert_matrixfree_convert_matrixrmatrixfree_rmatrixprmatrixpimatrixrmatrix_equivalencermatrix_equivalence_oneimatrix_equivalencefree_pmatrixbnd_radiibnd_radcorwrite_bnd_matrixalloc_bounds_matrixread_bounds_matrixdo_radiido_radii_correctionsdo_insert_boundsdo_smooth_boundsdo_sign_boundswrite_bounds_matrix./prog.h./radii.h./../prog/word.h./../prog/restrain.h./../prog/geom.h/usr/include/ctype.hregexp.cwordsG_regexpG_regexp2G_regexpN./prog.h/usr/include/regexp.h_braslist_braelist_nodelim_low_size_bittab_getrngecompilenlimdefcharstepadvancestarword.cfile_not_openablefopen_errorfread_errorfread_oksplitcsplitleftcharwraprightcharwraptruncatestringcharsub1charsubroffrestrain.clinerestoflinewordsalloc_restraintprint_restraintprint_restraintsrestraint_extremarestraint_violationsrestraint_errorrelfn_nullrelfn_altrelfn_addrelfn_rm6sumprvecfdistancefdratiofjhnhafjhahbfjnnhbfjrhnhafjrhahbfjrnnhbfangleftorsionfatorsionftriplefvolumefdotprodfnormdotfhbondget_restraint_inforead_restraintsrestrain_chiralitycopy_restraintisinusedefined_intra_restraintdefined_intra_restraint_setintra_restraintstltrdefined_inter_restraintdefined_inter_restraint_setinter_restraintsrestraint_lengthfree_restraintprint_restraint_violationsfind_restraintdelete_restraintprint_restraint_setprune_restraintswrite_restraints./prog.hmisc.ccpusecreporttodays_datecrashioorgoodbyeprint_listcat_fileuser_namemail_userrange_check_floatmodulerange_check_intmoduledirectoryspamhandshake./prog.h/usr/include/sys/times.h/usr/include/time.h/usr/include/stdlib.h/usr/include/sys/utsname.h./../prog/parse.hparse.ccheck_paramsenvfileinitialize_paramsparse_command_linewrite_params./prog.hmolio.cwordslineslenalloc_groupalloc_pseudoread_pseudomapmoduleatom_serial_numbercardatm_typealt_loc_indresidue_namechain_idinsertion_coderesidue_sequence_numberxyznamendimnnbrnbrrestoflinewrapread_vdw_filemoduleprint_hapread_hetatmlibmodulecorrelate_asgmoduleprint_asgread_assignmentmodulecopy_sequenceprepare_sequencesizeof_structuremoduleparse_dg_lineparse_pdb_lineread_molmoduleread_structure_oldmodulevdwradiusmoduleallow_hbondatom_indexatom_nummoduleread_maplibmodulealloc_torread_torsion_defsmodulereorder_molecule./prog.hgeom.cwordsd14limitsd14searchd14extremactstsincostabled15./prog.hcrtninit.s.text.init__Argv__rld_obj_headexit__start_environ__istart__readenv_sigfpemain_mcount_gp_disp__Argcloc1loc2wordwordswordzlongwordslinebiglinenwordsansslenp_subsetf_familyf_structp_fileformp_outlevelp_showlinep_waterf_avestrp_pseudosubsetf_pseudomapf_tordeff_noeconp_viop_functionp_rm6p_cslp_blanklinep_ofoparamsofononrowpremoleculexyznstrnmolpseudorm6modeavecsfpseudoatomsprintfG_regexp2tempnoevrdisrcntrtotpbgagbcommndegcommentresetstrcpyhistshiftnamesscanfprintdexplogdvector_ave_cutdvector_rms_cutdvector_maxprintfnearestdvector_avedvector_rmsstrlensetgroupatom_numberninvalidcompute_noe_distancesatom_namedinv6fprintf__iobstrip_atom_typeprocess_noesstrcatfgetsstrncmpstrcmpfclosehandshakeread_pseudomapallocate_structuresdvectordmatrixfopen.rodata.data.bssunitroundmminormatrixdeterminantfree_rmatrixdetcofmatrix_printmatrix_randdrand48matrix_zeromatrix_addmatrix_submatrix_multmatrix_mult_trmatrix_mult_tlmatrix_copymatrix_tranmatrix_absmatrix_setmatrix_widenmatrix_sqrtsqrtmatrix_sqrmatrix_signfabsmatrix_normmatrix_opmatrix_scalematrix_prod_diagmatrix_prod_tran_diagvector_diagvector_rotatvrotmatrix_deflatevector_copyvector_sortvector_printvector_scalevector_normvector_zerovector_absvector_ratiovector_randivector_copyivector_printivector_minivector_maxdvector_minvector_minrvector_maxvector_maxdvector_sumvector_sumvector_avesignsqrssqrtvector_twopiavesincosatan2vector_rmsvector_twopirmsvector_ave_cutvector_rms_cutvector_dotvector_correlationtwopinpivlendotvnrmvaddvsubcrossnormaldistancedistsqrtriplecosanglecostodegvolumenorvoldihviotorangdihangvtorsionddotdcrossdvsubddsqrdvnrmdtripledvolumeddihangdvtorsionbnddescrchircenradlibradcorradii_from_ntypprint_radiigetroffG_regexptruncatestringalloc_reslibmallocreslib_lengthread_reslibcpusecfile_not_openablesplitreportprint_reslibfree_reslibfreeresidue_in_reslibatom_in_residuealloc_sequencesequence_lengthread_sequencewrite_sequencesequence_minimumsequence_maximumsequence_from_moleculeprint_sequencefree_sequencealloc_moleculemolecule_lengthsubset_molisinusemolecule_from_sequenceread_moleculeprint_moleculedo_write_moleculemolpointmolecule_atom_in_residuefree_moleculeatom_rnumatom_chainatom_typesplitcatoiselect_residuesivectorselect_atomsfree_ivectorcheck_selectionatom_in_subsetatom_in_moleculeatom_in_chaindelete_moleculename_in_moleculedo_covalent_modificationsbound_lengthallocate_molboundsaddboundread_boundsreboundreplaceboundfindboundpairdispairtolpairdistolcovalentboundisbondbounddisupdateboundbound_descrprintboundswapboundssortboundijsortbounddtsortmolboundprintmolboundfree_boundthreed_distancereslib_bondscheckdisstruct_bondsreslib_anglesstruct_anglesreslib_fixedsstruct_fixedsreslib_distancesstruct_distancesreslib_boundsdo_cistransd14limitsaggregateaggregate_geometryaggregate_orderdo_cistrans14d14searchalloc_torsiontorsion_lengthtorsion_by_namedo_write_torsionsdo_write_searchshow_projectionsdo_rewrite_searchdihedral_in_residuedihedral_rangeapply_torsion_constraintsdo_torsionsalloc_torlsttorlst_lengthtorsion_in_listtorsion_nametorsion_numberprint_torsionprint_rotgrpprint_torlstread_torlstioortanumfind_zero_phase_atomread_a_torsion_definitionread_torsion_definitionscopy_atomcopy_torlstcopy_rotgrpinvt_torlstupdate_torlstdouble_torlstmaximum_aggregaterotgrprotgrp_common_atomsdelete_atom_in_rotgrpprune_rotgrpalloc_covalentcovalent_lengthprint_covalentread_covalentdo_covalent_boundsdo_covalent_torsionsalloc_chiralfree_chiraladdchiralprintchiralchiral_lengthdo_write_chiralvolume_in_residuefindcentersortcenterchiralcentersplanarcenterschiralmoleculepdb_nameallocate_xyzfree_xyzreset_xyzsubset_xyzload_xyzcondense_xyzmirror_xyzallocate_useread_structureperror__ctypeleftcharwrapread_structure_molcomp_structure_molwrite_dg_structurerightcharwrapwrite_pdb_structureread_structure_xyzthreed_matrixfree_threed_matrixallocate_structurewrite_structuresalloc_torangledefine_anglesuser_defined_anglesalloc_ilistfree_ilistlength_ilistprint_ilistilistresilistvectorfree_vectorfree_dvectorfree_matriximatrixfree_imatrixfree_dmatrixsubmatrixfree_submatrixconvert_matrixfree_convert_matrixrmatrixprmatrixpimatrixrmatrix_equivalencermatrix_equivalence_oneimatrix_equivalencefree_pmatrixbnd_radiibnd_radcorwrite_bnd_matrixfwritealloc_bounds_matrixread_bounds_matrixfreaddo_radiido_radii_correctionsdo_insert_boundsdo_smooth_boundsdo_sign_boundswrite_bounds_matrixG_patbufG_tmpbufG_linbufG_expbufsednbralocscircfcompilestepadvanceG_regexpNsystemfopen_errorfread_errorfread_okstrncpycharsub1charsubroffstrchralloc_restraintprint_restraintprint_restraintsrestraint_extremarestraint_violationsrestraint_errorrelfn_nullrelfn_altrelfn_addrelfn_rm6sumprvecfdistancefdratiofjhnhaftorsionfjhahbfjnnhbfjrhnhafjrhahbfjrnnhbfanglefatorsionftriplefvolumefdotprodfnormdotfhbondrestraint_infoget_restraint_inforead_restraintsrestrain_chiralitycopy_restraintxxxnxxxdefined_intra_restraintdefined_intra_restraint_setintra_restraintsdefined_inter_restraintdefined_inter_restraint_setinter_restraintsrestraint_lengthfree_restraintprint_restraint_violationsfind_restraintdelete_restraintprint_restraint_setprune_restraintswrite_restraintstimestodays_datetimectimecrashgoodbyegetenvprint_listcat_fileuser_namemail_userrange_check_floatrange_check_intdirectorygetcwdhost_infobufspamunamecheck_paramswrite_paramsinitialize_paramsparse_command_lineenvfilealloc_groupalloc_pseudoread_vdw_fileprint_hapread_hetatmlibcorrelate_asgprint_asgread_assignmentcopy_sequenceprepare_sequencesizeof_structureparse_dg_lineparse_pdb_lineread_molread_structure_oldvdwradiusallow_hbondatom_indexatom_numread_mapliballoc_torread_torsion_defsreorder_moleculed14extremasincostabled15libm.sosgi1.0libc.so.1sgi1.0_endend_edataedata_etextetext__elf_header_ftextftext_fdatafdata_fbssfbss__program_header_table__dso_displacement@lS 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