Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. ##sourcing /farm/software/bin/cshrc.all from Linux n007.bw03.cabm.rutgers.edu 2.6.23.1-21.fc7 #1 SMP Thu Nov 1 20:28:15 EDT 2007 x86_64 x86_64 x86_64 GNU/Linux. ##DISPLAY not set. ##running Linux LAM 7.1.2/MPI 2 C++/ROMIO - Indiana University ]2;n007.bw03.cabm.rutgers.edu:/farm/data/gliu/projects/sr232/cyana/calc11mod1 final.aco nnoeabs.peaks simnoe.peaks aa final.ovw nnoe.peaks submit_cyana* aromod.peaks final.pdb noeall.prot talos2.aco aronoe.peaks finalstereo.cya noec-final.prot talos3.aco aro.peaks final.upl noec.prot talos3.tab autorun.cya* getfil* noefold.prot talos.aco cleanlogaro init.cya* noe.prot talos.tab cleanlogsim modaro noe.seq test.bmrb cnoe1.peaks modaro1 overint.peaks unc.peaks cnoe2.peaks modpk* rama.ps unn.peaks cnoe4abs.peaks modsim runcleanAli* upl_c2d.cya* cnoeabs.peaks modsim1 runcleanAro* upl_d2c.cya* cnoe.peaks nnoe1.peaks runcleansim* cyana-mpi-software.e2221396 nnoe2.peaks simc.peaks cyana-mpi-software.o2221396 nnoe4abs.peaks simnoemod.peaks ___________________________________________________________________ CYANA 3.0 (gfortran-openmpi) Copyright (c) 2002-08 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Restraints for 1 disulphide bridges added. ======================= Check ======================== ------------------------------------------------------------ Proton list: noec Chemical shift list "noec.prot" read, 880 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE ILE 2 H HA HB QG2 QG1 QD1 GLY 3 H QA MET 4 H HA QB QG QE SER 5 H HA QB GLU 6 H HA QB QG LYS 7 H HA QB QG QD QE ARG 8 H HA QB QG QD GLY 9 H QA GLU 10 H GLN 16 H HG3 ASN 17 H HIS 24 HE1 ASN 25 H GLU 32 H ASP 41 H ILE 42 H LYS 45 H TYR 55 H GLY 56 H PHE 64 HZ ASN 68 HB2 GLN 69 H HA QB QG LYS 70 H HA QB QG QD QE ALA 71 H HA QB THR 72 H HA PHE 73 H GLU 74 H HB3 HG2 THR 75 H LYS 76 H ASN 89 H HA QB PHE 90 H GLY 91 H QA CYSS 92 H PHE 95 HZ ARG 101 H HA QB QG QD LYS 102 H HA QB QG QD QE LEU 103 H GLU 104 H HG3 HIS 105 H HA QB HD2 HE1 HIS 106 H HA QB HD2 HE1 HIS 107 H HA QB HD2 HE1 HIS 108 H HA QB HD2 HE1 HIS 109 H HA QB HD2 HE1 HIS 110 H HA QB HD2 HE1 125 missing chemical shifts, completeness 79.7%. ------------------------------------------------------------ Peak list : nnoeabs.peaks Proton list: noec Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. Atom Shift Dev Mean +/- Minimum Maximum CB GLN 16 66.460 17.28 29.31 2.15 24.62 35.80 CG GLN 16 73.960 36.49 33.46 1.11 30.10 36.60 H SER 40 5.732 4.11 8.36 0.64 6.37 10.52 HG2 LYS 45 0.116 4.22 1.34 0.29 0.14 3.02 CE1 TYR 55 81.718 32.08 117.33 1.11 114.30 119.80 HE2 LYS 61 1.836 4.88 2.91 0.22 1.31 3.23 H ASP 65 10.950 4.06 8.39 0.63 6.39 10.04 CG2 THR 72 61.460 27.53 21.27 1.46 17.50 25.70 HB3 LYS 76 0.456 5.43 1.76 0.24 0.78 2.30 CG GLU 104 73.960 25.09 35.57 1.53 29.80 39.20 10 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 723 0.000 0.000 0.080 0.004 2 0.025 2 1231 0.000 0.000 0.002 0.000 0 0.020 3 1231 0.000 0.000 0.000 0.000 0 0.600 Atom Residue Shift Median Deviation Peaks HB3 TYR 46 3.520 3.600 0.080 2 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 6329 1 0.080 HB3 TYR 46 6335 1 0.080 HB3 TYR 46 2 deviations larger than tolerance. ------------------------------------------------------------ Peak list : cnoeabs.peaks Proton list: noec Chemical shift list "noec.prot" read, 880 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 10758. Peak list "cnoeabs.peaks" read, 5020 peaks, 2637 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2637 0.000 0.000 1.047 0.021 5 0.025 2 4973 0.000 0.000 0.080 0.003 13 0.020 3 4973 0.000 0.003 43.696 1.886 12 0.600 Atom Residue Shift Median Deviation Peaks HB3 TYR 46 3.520 3.600 1.047 12 CE1 TYR 55 81.718 118.132 43.696 11 CE1 TYR 94 118.056 118.112 13.658 27 3 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 1167 1 0.080 HB3 TYR 46 1172 1 0.080 HB3 TYR 46 1174 2 0.080 HB3 TYR 46 1175 2 0.080 HB3 TYR 46 1176 2 0.080 HB3 TYR 46 1177 1 0.080 HB3 TYR 46 1177 2 0.080 HB3 TYR 46 1178 2 0.080 HB3 TYR 46 5565 1 0.080 HB3 TYR 46 5672 2 0.021 HZ PHE 90 5673 2 0.021 HZ PHE 90 5674 2 0.021 HZ PHE 90 9721 2 0.080 HB3 TYR 46 9735 2 0.080 HB3 TYR 46 11322 3 -43.696 CE1 TYR 55 11328 3 -43.696 CE1 TYR 55 11329 3 -43.696 CE1 TYR 55 11340 3 -43.696 CE1 TYR 55 11341 3 -43.696 CE1 TYR 55 5565 1 -1.047 HB3 TYR 46 5672 2 -0.022 HZ PHE 90 5673 2 -0.022 HZ PHE 90 5674 2 -0.022 HZ PHE 90 10758 3 13.658 CE1 TYR 94 10815 3 36.414 CE1 TYR 55 10819 3 36.414 CE1 TYR 55 10820 3 36.414 CE1 TYR 55 10821 3 36.414 CE1 TYR 55 10822 3 36.414 CE1 TYR 55 10824 3 36.414 CE1 TYR 55 30 deviations larger than tolerance. CB CG CB-CG Ptrans Pcis Result Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Restraints for 1 disulphide bridges added. 100 structures selected. 100 random structures created (seed 3771). Terminated